# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1sm
_database_code_depnum_ccdc_archive 'CCDC 2064160'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H32 N9 O7 Sm, 3(N O3)'
_chemical_formula_sum            'C28 H32 N12 O16 Sm'
_chemical_formula_weight         943.00
_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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.726(8)
_cell_length_b                   15.346(5)
_cell_length_c                   10.498(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.982(10)
_cell_angle_gamma                90
_cell_volume                     3923(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4334
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.104
_cell_measurement_theta_min      3.139
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0617 before and 0.0517 after correction. The Ratio of minimum to maximum transmission is 0.8861. 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    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13754
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_min         3.138
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2853
_reflns_number_total             3593
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.744
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         3593
_refine_ls_number_restraints     325
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.061
_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)+(0.0493P)²+7.2731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N4-H4 = N2-H2
 0.86 with sigma of 0.01
 N3-H3A = N3-H3B = N1-H1B = N1-H1A
 0.89 with sigma of 0.01
 N5-O3 \\sim N5-O5 \\sim N5-O4
 with sigma of 0.02
 O10-O11 \\sim O10-O9
 with sigma of 0.01
 O11-O9 \\sim O11-O10
 with sigma of 0.01
 N7-O9 \\sim N7-O10 \\sim N7-O11
 with sigma of 0.02
 O9-O10 \\sim O9-O11
 with sigma of 0.01
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 O6-O7 \\sim O6A-O7A
 with sigma of 0.04
 O8-N6 \\sim O8A-N6A
 with sigma of 0.02
 O6-O8 \\sim O6A-O8A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 O7-N6 \\sim O7A-N6A
 with sigma of 0.02
 O6-N6 \\sim O6A-N6A
 with sigma of 0.02
2. Restrained planarity
 O9, O10, O11, N7
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O8A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O9, O10, O11, N7
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6, O7, O8, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6A, O7A, O8A, N6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(C4A)=Sof(H4AA)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4A)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(N6A)=1-FVAR(2)
 Sof(O6)=Sof(O7)=Sof(O8)=Sof(N6)=FVAR(2)
 Fixed Sof: O3(0.5) O4(0.5) O5(0.5) O9(0.5) O10(0.5) O11(0.5) N5(0.5) N7(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3AA), C4(H4A), C4A(H4AA), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
;
_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
Sm1 Sm 0.500000 0.32085(2) 0.750000 0.05096(15) Uani 1 2 d S T P . .
O1 O 0.50945(13) 0.2241(2) 0.5761(3) 0.0555(8) Uani 1 1 d . . . . .
O2 O 0.41256(13) 0.2470(2) 0.6958(3) 0.0571(8) Uani 1 1 d . . . . .
O3 O 0.5053(3) 0.4807(4) 0.6899(6) 0.0485(15) Uani 0.5 1 d D . P A -1
O4 O 0.5132(3) 0.6191(4) 0.7103(7) 0.0621(18) Uani 0.5 1 d D . P A -1
O5 O 0.4969(3) 0.5417(4) 0.8717(6) 0.0525(15) Uani 0.5 1 d D . P A -1
O6 O 0.3635(10) 0.3516(6) 0.2310(14) 0.076(4) Uani 0.53(4) 1 d D U P B 1
O6A O 0.3405(12) 0.3699(15) 0.2506(15) 0.083(5) Uani 0.47(4) 1 d D U P B 2
O7 O 0.3554(8) 0.4771(12) 0.3144(14) 0.072(4) Uani 0.53(4) 1 d D U P B 1
O7A O 0.3541(12) 0.5049(17) 0.287(2) 0.100(6) Uani 0.47(4) 1 d D U P B 2
O8 O 0.3779(13) 0.4654(14) 0.1265(19) 0.074(5) Uani 0.53(4) 1 d D U P B 1
O8A O 0.3678(16) 0.4513(16) 0.107(2) 0.076(5) Uani 0.47(4) 1 d D U P B 2
O9 O 0.8094(6) 0.1874(10) 0.4729(17) 0.187(4) Uani 0.5 1 d D U P C -1
O10 O 0.7591(8) 0.3168(13) 0.448(3) 0.241(7) Uani 0.5 1 d D U P C -1
O11 O 0.7148(7) 0.1831(10) 0.4739(19) 0.189(5) Uani 0.5 1 d D U P C -1
N1 N 0.5639(2) 0.3726(3) 0.5901(6) 0.0803(15) Uani 1 1 d D . . . .
H1A H 0.550(2) 0.412(3) 0.532(4) 0.069(17) Uiso 1 1 d D . . . .
H1B H 0.5943(14) 0.395(4) 0.636(5) 0.082(19) Uiso 1 1 d D . . . .
N2 N 0.57596(19) 0.3029(3) 0.5127(6) 0.0786(15) Uani 1 1 d D . . . .
H2 H 0.596(2) 0.310(4) 0.454(5) 0.10(2) Uiso 1 1 d D . . . .
N3 N 0.42981(17) 0.3799(3) 0.5497(5) 0.0580(11) Uani 1 1 d D . . . .
H3A H 0.416(2) 0.4299(18) 0.570(5) 0.064(16) Uiso 1 1 d D . . . .
H3B H 0.445(2) 0.391(3) 0.480(3) 0.066(17) Uiso 1 1 d D . . . .
N4 N 0.38538(16) 0.3218(3) 0.5132(4) 0.0531(10) Uani 1 1 d D . . . .
H4 H 0.3650(18) 0.332(3) 0.440(3) 0.061(15) Uiso 1 1 d D . . . .
N5 N 0.4984(16) 0.5484(5) 0.7532(16) 0.047(2) Uani 0.5 1 d D . P A -1
N6 N 0.3640(11) 0.4330(8) 0.2231(16) 0.051(3) Uani 0.53(4) 1 d D U P B 1
N6A N 0.3565(13) 0.4430(12) 0.2169(19) 0.064(4) Uani 0.47(4) 1 d D U P B 2
N7 N 0.7604(7) 0.2291(11) 0.4574(16) 0.196(5) Uani 0.5 1 d D U P C -1
C1 C 0.54604(19) 0.2310(4) 0.5096(5) 0.0598(11) Uani 1 1 d D . . . .
C2 C 0.5583(16) 0.1547(9) 0.429(2) 0.073(4) Uani 0.54(3) 1 d D U P D 1
C2A C 0.5602(16) 0.1648(9) 0.423(2) 0.062(3) Uani 0.46(3) 1 d D U P D 2
C3 C 0.5428(8) 0.0707(8) 0.4605(14) 0.081(4) Uani 0.54(3) 1 d D U P D 1
H3 H 0.524070 0.064046 0.529470 0.098 Uiso 0.54(3) 1 calc R U P D 1
C3A C 0.5656(9) 0.0809(9) 0.4704(15) 0.074(4) Uani 0.46(3) 1 d D U P D 2
H3AA H 0.558697 0.067523 0.552486 0.089 Uiso 0.46(3) 1 calc R U P D 2
C4 C 0.5539(9) -0.0024(10) 0.3940(13) 0.095(4) Uani 0.54(3) 1 d D U P D 1
H4A H 0.544465 -0.057331 0.420566 0.114 Uiso 0.54(3) 1 calc R U P D 1
C4A C 0.5817(10) 0.0172(11) 0.3922(14) 0.087(4) Uani 0.46(3) 1 d D U P D 2
H4AA H 0.583354 -0.040899 0.417800 0.104 Uiso 0.46(3) 1 calc R U P D 2
C5 C 0.5788(8) 0.0061(13) 0.2896(15) 0.097(4) Uani 0.54(3) 1 d D U P D 1
H5 H 0.587986 -0.043280 0.246435 0.117 Uiso 0.54(3) 1 calc R U P D 1
C5A C 0.5951(9) 0.0411(15) 0.2770(15) 0.085(4) Uani 0.46(3) 1 d D U P D 2
H5A H 0.610088 -0.000448 0.228839 0.102 Uiso 0.46(3) 1 calc R U P D 2
C6 C 0.5906(9) 0.0872(15) 0.2472(18) 0.106(4) Uani 0.54(3) 1 d D U P D 1
H6 H 0.605445 0.093077 0.172116 0.127 Uiso 0.54(3) 1 calc R U P D 1
C6A C 0.5872(8) 0.1242(14) 0.2288(15) 0.084(4) Uani 0.46(3) 1 d D U P D 2
H6A H 0.592594 0.136467 0.145170 0.101 Uiso 0.46(3) 1 calc R U P D 2
C7 C 0.5804(9) 0.1602(12) 0.3161(15) 0.092(4) Uani 0.54(3) 1 d D U P D 1
H7 H 0.588496 0.214783 0.286037 0.110 Uiso 0.54(3) 1 calc R U P D 1
C7A C 0.5718(9) 0.1876(11) 0.3031(16) 0.076(4) Uani 0.46(3) 1 d D U P D 2
H7A H 0.568920 0.245109 0.274755 0.091 Uiso 0.46(3) 1 calc R U P D 2
C8 C 0.37956(17) 0.2571(3) 0.5924(5) 0.0461(10) Uani 1 1 d . . . . .
C9 C 0.33235(18) 0.1970(3) 0.5569(5) 0.0494(11) Uani 1 1 d . . . . .
C10 C 0.3039(2) 0.1881(4) 0.4329(6) 0.0664(14) Uani 1 1 d . . . . .
H10 H 0.313581 0.221465 0.366465 0.080 Uiso 1 1 calc R U . . .
C11 C 0.2610(2) 0.1299(5) 0.4067(7) 0.088(2) Uani 1 1 d . . . . .
H11 H 0.242237 0.123530 0.322430 0.105 Uiso 1 1 calc R U . . .
C12 C 0.2459(3) 0.0817(4) 0.5035(9) 0.092(2) Uani 1 1 d . . . . .
H12 H 0.216685 0.042926 0.485277 0.110 Uiso 1 1 calc R U . . .
C13 C 0.2736(3) 0.0900(4) 0.6278(8) 0.089(2) Uani 1 1 d . . . . .
H13 H 0.263541 0.056138 0.693396 0.107 Uiso 1 1 calc R U . . .
C14 C 0.3168(2) 0.1490(3) 0.6562(6) 0.0658(14) Uani 1 1 d . . . . .
H14 H 0.334970 0.156036 0.740806 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.395(3) . ?
Sm1 O1 2.395(3) 2_656 ?
Sm1 O2 2.420(3) 2_656 ?
Sm1 O2 2.420(3) . ?
Sm1 O3 2.542(7) . ?
Sm1 N1 2.620(5) . ?
Sm1 N1 2.620(5) 2_656 ?
Sm1 N3 2.644(4) . ?
Sm1 N3 2.644(4) 2_656 ?
O1 C1 1.239(6) . ?
O2 C8 1.250(5) . ?
O3 N5 1.261(10) . ?
O4 N5 1.254(11) . ?
O5 N5 1.255(13) . ?
O6 N6 1.251(10) . ?
O6A N6A 1.261(13) . ?
O7 N6 1.222(10) . ?
O7A N6A 1.207(12) . ?
O8 N6 1.230(11) . ?
O8A N6A 1.236(13) . ?
O9 N7 1.356(15) . ?
O10 N7 1.349(15) . ?
O11 N7 1.365(15) . ?
N1 H1A 0.886(10) . ?
N1 H1B 0.889(11) . ?
N1 N2 1.406(8) . ?
N2 H2 0.856(11) . ?
N2 C1 1.326(7) . ?
N3 H3A 0.888(10) . ?
N3 H3B 0.888(10) . ?
N3 N4 1.416(5) . ?
N4 H4 0.857(10) . ?
N4 C8 1.318(6) . ?
C1 C2 1.504(12) . ?
C1 C2A 1.442(12) . ?
C2 C3 1.400(15) . ?
C2 C7 1.393(14) . ?
C2A C3A 1.378(16) . ?
C2A C7A 1.388(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(13) . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.378(14) . ?
C4 H4A 0.9300 . ?
C4 C5 1.354(15) . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.359(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(17) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.373(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(15) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.344(15) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.484(6) . ?
C9 C10 1.375(7) . ?
C9 C14 1.384(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(8) . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O1 103.42(16) . 2_656 ?
O1 Sm1 O2 74.46(11) . . ?
O1 Sm1 O2 71.80(11) . 2_656 ?
O1 Sm1 O2 74.46(11) 2_656 2_656 ?
O1 Sm1 O2 71.80(11) 2_656 . ?
O1 Sm1 O3 113.12(15) . . ?
O1 Sm1 O3 143.45(15) 2_656 . ?
O1 Sm1 N1 63.28(15) . . ?
O1 Sm1 N1 145.64(14) 2_656 . ?
O1 Sm1 N1 63.28(15) 2_656 2_656 ?
O1 Sm1 N1 145.64(14) . 2_656 ?
O1 Sm1 N3 132.94(12) . 2_656 ?
O1 Sm1 N3 75.15(14) 2_656 2_656 ?
O1 Sm1 N3 132.94(12) 2_656 . ?
O1 Sm1 N3 75.15(14) . . ?
O2 Sm1 O2 124.17(16) 2_656 . ?
O2 Sm1 O3 115.31(17) 2_656 . ?
O2 Sm1 O3 118.43(16) . . ?
O2 Sm1 N1 71.28(15) . 2_656 ?
O2 Sm1 N1 127.22(16) 2_656 2_656 ?
O2 Sm1 N1 71.28(15) 2_656 . ?
O2 Sm1 N1 127.22(16) . . ?
O2 Sm1 N3 141.63(13) 2_656 . ?
O2 Sm1 N3 62.42(11) 2_656 2_656 ?
O2 Sm1 N3 141.63(13) . 2_656 ?
O2 Sm1 N3 62.42(11) . . ?
O3 Sm1 N1 85.95(19) . 2_656 ?
O3 Sm1 N1 59.02(18) . . ?
O3 Sm1 N3 61.76(16) . . ?
O3 Sm1 N3 79.13(17) . 2_656 ?
N1 Sm1 N1 144.7(2) . 2_656 ?
N1 Sm1 N3 91.14(18) . 2_656 ?
N1 Sm1 N3 76.82(16) 2_656 2_656 ?
N1 Sm1 N3 76.82(16) . . ?
N1 Sm1 N3 91.14(18) 2_656 . ?
N3 Sm1 N3 139.90(19) . 2_656 ?
C1 O1 Sm1 123.6(3) . . ?
C8 O2 Sm1 124.6(3) . . ?
N5 O3 Sm1 130.3(7) . . ?
Sm1 N1 H1A 116(4) . . ?
Sm1 N1 H1B 108(4) . . ?
H1A N1 H1B 108(5) . . ?
N2 N1 Sm1 110.6(3) . . ?
N2 N1 H1A 103(4) . . ?
N2 N1 H1B 111(4) . . ?
N1 N2 H2 122(4) . . ?
C1 N2 N1 118.3(5) . . ?
C1 N2 H2 118(5) . . ?
Sm1 N3 H3A 110(3) . . ?
Sm1 N3 H3B 114(4) . . ?
H3A N3 H3B 106(5) . . ?
N4 N3 Sm1 111.8(3) . . ?
N4 N3 H3A 107(4) . . ?
N4 N3 H3B 108(4) . . ?
N3 N4 H4 116(4) . . ?
C8 N4 N3 117.9(4) . . ?
C8 N4 H4 126(4) . . ?
O4 N5 O3 116.7(14) . . ?
O4 N5 O5 119.2(11) . . ?
O5 N5 O3 119.0(11) . . ?
O7 N6 O6 119.7(11) . . ?
O7 N6 O8 122.3(12) . . ?
O8 N6 O6 117.7(13) . . ?
O7A N6A O6A 118.6(14) . . ?
O7A N6A O8A 121.8(15) . . ?
O8A N6A O6A 119.0(16) . . ?
O9 N7 O11 118.7(10) . . ?
O10 N7 O9 119.2(10) . . ?
O10 N7 O11 121.1(10) . . ?
O1 C1 N2 121.0(5) . . ?
O1 C1 C2 119.2(11) . . ?
O1 C1 C2A 125.0(11) . . ?
N2 C1 C2 119.7(12) . . ?
N2 C1 C2A 114.0(11) . . ?
C3 C2 C1 119.7(12) . . ?
C7 C2 C1 125.3(12) . . ?
C7 C2 C3 114.8(11) . . ?
C3A C2A C1 117.0(12) . . ?
C3A C2A C7A 122.6(11) . . ?
C7A C2A C1 120.3(12) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(12) . . ?
C4 C3 H3 118.5 . . ?
C2A C3A H3AA 121.0 . . ?
C2A C3A C4A 118.1(12) . . ?
C4A C3A H3AA 121.0 . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 C3 119.5(13) . . ?
C5 C4 H4A 120.3 . . ?
C3A C4A H4AA 120.7 . . ?
C5A C4A C3A 118.6(14) . . ?
C5A C4A H4AA 120.7 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(12) . . ?
C6 C5 H5 119.9 . . ?
C4A C5A H5A 118.7 . . ?
C4A C5A C6A 122.5(13) . . ?
C6A C5A H5A 118.7 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(13) . . ?
C7 C6 H6 120.0 . . ?
C5A C6A H6A 120.2 . . ?
C7A C6A C5A 119.7(13) . . ?
C7A C6A H6A 120.2 . . ?
C2 C7 H7 118.9 . . ?
C6 C7 C2 122.2(13) . . ?
C6 C7 H7 118.9 . . ?
C2A C7A H7A 121.0 . . ?
C6A C7A C2A 118.0(12) . . ?
C6A C7A H7A 121.0 . . ?
O2 C8 N4 121.0(4) . . ?
O2 C8 C9 120.5(4) . . ?
N4 C8 C9 118.5(4) . . ?
C10 C9 C8 123.5(4) . . ?
C10 C9 C14 119.7(4) . . ?
C14 C9 C8 116.8(4) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(6) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(6) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.2(6) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O5 0.886(10) 2.07(3) 2.901(9) 156(5) 6_565 yes
N1 H1B O7A 0.889(11) 2.07(3) 2.90(2) 154(6) 5_666 yes
N2 H2 O8A 0.856(11) 2.48(6) 3.05(3) 125(5) 2_655 yes
N3 H3A O8 0.888(10) 2.00(2) 2.88(2) 174(5) 6_566 yes
N3 H3B O5 0.888(10) 2.13(3) 2.961(8) 155(5) 6_565 yes
N4 H4 O6 0.857(10) 2.21(3) 2.953(15) 145(5) . yes
N4 H4 O6A 0.857(10) 2.06(2) 2.884(14) 161(5) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C1 N2 -14.0(7) . . . . ?
Sm1 O1 C1 C2 163.1(15) . . . . ?
Sm1 O1 C1 C2A 166.3(17) . . . . ?
Sm1 O2 C8 N4 -12.8(6) . . . . ?
Sm1 O2 C8 C9 168.0(3) . . . . ?
Sm1 O3 N5 O4 167.4(14) . . . . ?
Sm1 O3 N5 O5 13(4) . . . . ?
Sm1 N1 N2 C1 14.2(6) . . . . ?
Sm1 N3 N4 C8 11.3(5) . . . . ?
O1 C1 C2 C3 -21(4) . . . . ?
O1 C1 C2 C7 153(3) . . . . ?
O1 C1 C2A C3A -46(4) . . . . ?
O1 C1 C2A C7A 139(2) . . . . ?
O2 C8 C9 C10 -161.2(5) . . . . ?
O2 C8 C9 C14 19.6(7) . . . . ?
N1 N2 C1 O1 -2.2(8) . . . . ?
N1 N2 C1 C2 -179.2(15) . . . . ?
N1 N2 C1 C2A 177.6(16) . . . . ?
N2 C1 C2 C3 156(2) . . . . ?
N2 C1 C2 C7 -30(4) . . . . ?
N2 C1 C2A C3A 134(2) . . . . ?
N2 C1 C2A C7A -41(4) . . . . ?
N3 N4 C8 O2 -0.7(7) . . . . ?
N3 N4 C8 C9 178.5(4) . . . . ?
N4 C8 C9 C10 19.6(7) . . . . ?
N4 C8 C9 C14 -159.6(5) . . . . ?
C1 C2 C3 C4 -178.1(19) . . . . ?
C1 C2 C7 C6 180(2) . . . . ?
C1 C2A C3A C4A -177(2) . . . . ?
C1 C2A C7A C6A 177(2) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C2A C3A C4A C5A 5(3) . . . . ?
C3 C2 C7 C6 -6(4) . . . . ?
C3 C4 C5 C6 -3(3) . . . . ?
C3A C2A C7A C6A 2(5) . . . . ?
C3A C4A C5A C6A -8(3) . . . . ?
C4 C5 C6 C7 4(3) . . . . ?
C4A C5A C6A C7A 8(3) . . . . ?
C5 C6 C7 C2 0(4) . . . . ?
C5A C6A C7A C2A -5(3) . . . . ?
C7 C2 C3 C4 7(4) . . . . ?
C7A C2A C3A C4A -2(4) . . . . ?
C8 C9 C10 C11 178.9(5) . . . . ?
C8 C9 C14 C13 -178.4(5) . . . . ?
C9 C10 C11 C12 1.0(9) . . . . ?
C10 C9 C14 C13 2.2(8) . . . . ?
C10 C11 C12 C13 -0.6(10) . . . . ?
C11 C12 C13 C14 1.1(10) . . . . ?
C12 C13 C14 C9 -1.9(9) . . . . ?
C14 C9 C10 C11 -1.8(8) . . . . ?

_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_8sm
_database_code_depnum_ccdc_archive 'CCDC 2064167'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 N2 O8 Sm, H2 O'
_chemical_formula_sum            'C28 H27 N2 O9 Sm'
_chemical_formula_weight         685.86
_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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.496(3)
_cell_length_b                   19.771(4)
_cell_length_c                   9.9597(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.561(7)
_cell_angle_gamma                90
_cell_volume                     2853.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      31.19
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.560
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0601 before and 0.0496 after correction. The Ratio of minimum to maximum transmission is 0.9083. 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    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17858
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.904
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4083
_reflns_number_total             5112
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.073
_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     385
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.040
_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)+(0.0179P)²+1.3320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0554
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O8-H8A = O8-H8B
 0.84 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
O9A \\sim O9B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Sof(O9B)=Sof(H9BA)=Sof(H9BB)=1-FVAR(1)
 Sof(O9A)=Sof(H9AA)=Sof(H9AB)=FVAR(1)
4.a Free rotating group:
 O9A(H9AA,H9AB), O9B(H9BA,H9BB)
4.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
_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
Sm1 Sm 0.59584(2) 0.74458(2) 0.57837(2) 0.02673(6) Uani 1 1 d . . . . .
O1 O 0.51417(16) 0.84510(11) 0.4770(2) 0.0380(6) Uani 1 1 d . . . . .
O2 O 0.69804(16) 0.73274(11) 0.7610(2) 0.0422(6) Uani 1 1 d . . . . .
O3 O 0.71764(16) 0.69659(11) 0.9700(2) 0.0398(6) Uani 1 1 d . . . . .
O4 O 0.49961(16) 0.70143(12) 0.4104(2) 0.0403(6) Uani 1 1 d . . . . .
O5 O 0.46141(15) 0.73511(12) 0.2047(2) 0.0416(6) Uani 1 1 d . . . . .
O6 O 0.68888(17) 0.65703(11) 0.4893(2) 0.0421(6) Uani 1 1 d . . . . .
O7 O 0.6808(2) 0.55949(14) 0.5965(3) 0.0795(10) Uani 1 1 d . . . . .
O8 O 0.5467(2) 0.63571(13) 0.6894(3) 0.0453(6) Uani 1 1 d D . . . .
H8A H 0.589(2) 0.6082(16) 0.670(4) 0.066(15) Uiso 1 1 d D . . . .
H8B H 0.542(3) 0.639(2) 0.7725(13) 0.095(19) Uiso 1 1 d D . . . .
O9A O 0.466(2) 0.9490(11) 0.906(2) 0.090(8) Uani 0.166(6) 1 d G U P A 1
H9AA H 0.438118 0.970922 0.843673 0.135 Uiso 0.166(6) 1 d G U P A 1
H9AB H 0.513021 0.973239 0.925868 0.135 Uiso 0.166(6) 1 d G U P A 1
O9B O 0.5578(4) 1.0076(2) 0.8712(4) 0.0797(16) Uani 0.834(6) 1 d G U P A 2
H9BA H 0.536779 1.047199 0.881651 0.119 Uiso 0.834(6) 1 d G U P A 2
H9BB H 0.583884 0.998003 0.946175 0.119 Uiso 0.834(6) 1 d G U P A 2
N1 N 0.61808(19) 0.86379(13) 0.6938(3) 0.0344(6) Uani 1 1 d . . . . .
H1A H 0.623617 0.858538 0.782354 0.041 Uiso 1 1 calc R U . . .
H1B H 0.669632 0.882879 0.665387 0.041 Uiso 1 1 calc R U . . .
N2 N 0.54224(19) 0.90631(13) 0.6629(3) 0.0365(7) Uani 1 1 d . . . . .
H2 H 0.529393 0.940217 0.713134 0.044 Uiso 1 1 calc R U . . .
C1 C 0.4915(2) 0.89216(16) 0.5537(3) 0.0341(8) Uani 1 1 d . . . . .
C2 C 0.4060(2) 0.93211(17) 0.5259(4) 0.0392(8) Uani 1 1 d . . . . .
C3 C 0.3702(3) 0.97714(19) 0.6169(4) 0.0600(12) Uani 1 1 d . . . . .
H3 H 0.401187 0.985247 0.698322 0.072 Uiso 1 1 calc R U . . .
C4 C 0.2882(3) 1.0101(2) 0.5866(6) 0.0801(15) Uani 1 1 d . . . . .
H4 H 0.264451 1.040380 0.648062 0.096 Uiso 1 1 calc R U . . .
C5 C 0.2418(3) 0.9989(3) 0.4681(6) 0.0786(15) Uani 1 1 d . . . . .
H5 H 0.186557 1.021214 0.448559 0.094 Uiso 1 1 calc R U . . .
C6 C 0.2773(3) 0.9543(3) 0.3782(5) 0.0829(16) Uani 1 1 d . . . . .
H6 H 0.246360 0.946671 0.296630 0.100 Uiso 1 1 calc R U . . .
C7 C 0.3580(3) 0.9207(2) 0.4070(4) 0.0626(12) Uani 1 1 d . . . . .
H7 H 0.380593 0.889829 0.345534 0.075 Uiso 1 1 calc R U . . .
C8 C 0.7461(2) 0.70740(15) 0.8544(3) 0.0299(7) Uani 1 1 d . . . . .
C9 C 0.8453(2) 0.69075(15) 0.8287(3) 0.0320(7) Uani 1 1 d . . . . .
C10 C 0.8833(3) 0.7071(2) 0.7073(4) 0.0500(10) Uani 1 1 d . . . . .
H10 H 0.846661 0.725986 0.638974 0.060 Uiso 1 1 calc R U . . .
C11 C 0.9756(3) 0.6953(3) 0.6877(5) 0.0760(15) Uani 1 1 d . . . . .
H11 H 1.001145 0.706937 0.606195 0.091 Uiso 1 1 calc R U . . .
C12 C 1.0298(3) 0.6670(3) 0.7857(6) 0.0835(16) Uani 1 1 d . . . . .
H12 H 1.092258 0.660150 0.771893 0.100 Uiso 1 1 calc R U . . .
C13 C 0.9919(3) 0.6482(2) 0.9064(5) 0.0749(14) Uani 1 1 d . . . . .
H13 H 1.028286 0.627461 0.972766 0.090 Uiso 1 1 calc R U . . .
C14 C 0.8997(3) 0.6606(2) 0.9273(4) 0.0516(10) Uani 1 1 d . . . . .
H14 H 0.874083 0.648540 1.008506 0.062 Uiso 1 1 calc R U . . .
C15 C 0.4411(2) 0.71222(16) 0.3172(3) 0.0321(8) Uani 1 1 d . . . . .
C16 C 0.3421(2) 0.69567(16) 0.3412(3) 0.0349(8) Uani 1 1 d . . . . .
C17 C 0.3137(3) 0.6822(2) 0.4688(4) 0.0573(11) Uani 1 1 d . . . . .
H17 H 0.356391 0.681799 0.540292 0.069 Uiso 1 1 calc R U . . .
C18 C 0.2221(3) 0.6691(3) 0.4909(5) 0.0814(16) Uani 1 1 d . . . . .
H18 H 0.202772 0.661171 0.577731 0.098 Uiso 1 1 calc R U . . .
C19 C 0.1597(3) 0.6679(3) 0.3866(6) 0.0830(16) Uani 1 1 d . . . . .
H19 H 0.097954 0.658972 0.402560 0.100 Uiso 1 1 calc R U . . .
C20 C 0.1868(3) 0.6795(3) 0.2589(5) 0.0757(14) Uani 1 1 d . . . . .
H20 H 0.143951 0.677802 0.187797 0.091 Uiso 1 1 calc R U . . .
C21 C 0.2785(3) 0.6938(2) 0.2352(4) 0.0558(11) Uani 1 1 d . . . . .
H21 H 0.297290 0.702240 0.148163 0.067 Uiso 1 1 calc R U . . .
C22 C 0.7177(3) 0.59850(17) 0.5160(4) 0.0405(8) Uani 1 1 d . . . . .
C23 C 0.8011(2) 0.57470(16) 0.4430(3) 0.0390(8) Uani 1 1 d . . . . .
C24 C 0.8451(3) 0.6164(2) 0.3555(4) 0.0491(10) Uani 1 1 d . . . . .
H24 H 0.823408 0.660166 0.341327 0.059 Uiso 1 1 calc R U . . .
C25 C 0.9225(3) 0.5939(2) 0.2871(4) 0.0623(12) Uani 1 1 d . . . . .
H25 H 0.952282 0.622455 0.228089 0.075 Uiso 1 1 calc R U . . .
C26 C 0.9536(3) 0.5294(3) 0.3084(5) 0.0706(13) Uani 1 1 d . . . . .
H26 H 1.004804 0.513965 0.263195 0.085 Uiso 1 1 calc R U . . .
C27 C 0.9104(3) 0.4876(2) 0.3948(5) 0.0708(14) Uani 1 1 d . . . . .
H27 H 0.932214 0.443721 0.407735 0.085 Uiso 1 1 calc R U . . .
C28 C 0.8345(3) 0.50939(19) 0.4638(4) 0.0561(11) Uani 1 1 d . . . . .
H28 H 0.805933 0.480646 0.523816 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.511(2) . ?
Sm1 O2 2.326(2) . ?
Sm1 O3 2.396(2) 4_575 ?
Sm1 O4 2.312(2) . ?
Sm1 O5 2.382(2) 4_576 ?
Sm1 O6 2.381(2) . ?
Sm1 O8 2.531(3) . ?
Sm1 N1 2.638(3) . ?
O1 C1 1.253(4) . ?
O2 C8 1.252(4) . ?
O3 C8 1.252(4) . ?
O4 C15 1.259(4) . ?
O5 C15 1.251(4) . ?
O6 C22 1.257(4) . ?
O7 C22 1.244(4) . ?
O8 H8A 0.841(10) . ?
O8 H8B 0.834(10) . ?
O9A H9AA 0.8508 . ?
O9A H9AB 0.8486 . ?
O9B H9BA 0.8480 . ?
O9B H9BB 0.8489 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 N2 1.411(4) . ?
N2 H2 0.8600 . ?
N2 C1 1.327(4) . ?
C1 C2 1.489(5) . ?
C2 C3 1.382(5) . ?
C2 C7 1.376(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.504(4) . ?
C9 C10 1.380(5) . ?
C9 C14 1.378(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.357(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.497(4) . ?
C16 C17 1.373(5) . ?
C16 C21 1.383(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.359(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.360(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.502(5) . ?
C23 C24 1.371(5) . ?
C23 C28 1.393(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.400(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.358(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(6) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O8 135.52(9) . . ?
O1 Sm1 N1 61.23(8) . . ?
O2 Sm1 O1 132.63(8) . . ?
O2 Sm1 O3 86.54(9) . 4_575 ?
O2 Sm1 O5 96.70(8) . 4_576 ?
O2 Sm1 O6 82.12(8) . . ?
O2 Sm1 O8 75.74(9) . . ?
O2 Sm1 N1 71.44(8) . . ?
O3 Sm1 O1 77.28(8) 4_575 . ?
O3 Sm1 O8 146.04(9) 4_575 . ?
O3 Sm1 N1 71.32(8) 4_575 . ?
O4 Sm1 O1 74.49(8) . . ?
O4 Sm1 O2 152.56(9) . . ?
O4 Sm1 O3 106.91(8) . 4_575 ?
O4 Sm1 O5 87.60(8) . 4_576 ?
O4 Sm1 O6 78.40(8) . . ?
O4 Sm1 O8 80.26(9) . . ?
O4 Sm1 N1 135.16(8) . . ?
O5 Sm1 O1 72.26(8) 4_576 . ?
O5 Sm1 O3 141.23(8) 4_576 4_575 ?
O5 Sm1 O8 70.65(9) 4_576 . ?
O5 Sm1 N1 73.22(8) 4_576 . ?
O6 Sm1 O1 133.75(7) . . ?
O6 Sm1 O3 75.71(8) . 4_575 ?
O6 Sm1 O5 143.06(8) . 4_576 ?
O6 Sm1 O8 73.35(9) . . ?
O6 Sm1 N1 138.43(9) . . ?
O8 Sm1 N1 127.01(9) . . ?
C1 O1 Sm1 118.2(2) . . ?
C8 O2 Sm1 162.0(2) . . ?
C8 O3 Sm1 126.7(2) . 4_576 ?
C15 O4 Sm1 148.5(2) . . ?
C15 O5 Sm1 138.6(2) . 4_575 ?
C22 O6 Sm1 141.2(2) . . ?
Sm1 O8 H8A 104(3) . . ?
Sm1 O8 H8B 113(3) . . ?
H8A O8 H8B 111(4) . . ?
H9AA O9A H9AB 104.4 . . ?
H9BA O9B H9BB 104.6 . . ?
Sm1 N1 H1A 109.5 . . ?
Sm1 N1 H1B 109.5 . . ?
H1A N1 H1B 108.1 . . ?
N2 N1 Sm1 110.61(18) . . ?
N2 N1 H1A 109.5 . . ?
N2 N1 H1B 109.5 . . ?
N1 N2 H2 121.2 . . ?
C1 N2 N1 117.7(3) . . ?
C1 N2 H2 121.2 . . ?
O1 C1 N2 120.5(3) . . ?
O1 C1 C2 120.8(3) . . ?
N2 C1 C2 118.7(3) . . ?
C3 C2 C1 123.0(4) . . ?
C7 C2 C1 118.1(3) . . ?
C7 C2 C3 118.7(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.1(4) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
O2 C8 O3 124.1(3) . . ?
O2 C8 C9 118.5(3) . . ?
O3 C8 C9 117.4(3) . . ?
C10 C9 C8 120.2(3) . . ?
C14 C9 C8 120.3(3) . . ?
C14 C9 C10 119.5(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 120.4(4) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O4 C15 C16 118.4(3) . . ?
O5 C15 O4 123.4(3) . . ?
O5 C15 C16 118.2(3) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 C21 119.5(3) . . ?
C21 C16 C15 120.3(3) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 119.8(4) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
O6 C22 C23 117.0(3) . . ?
O7 C22 O6 124.1(3) . . ?
O7 C22 C23 118.9(3) . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 C28 119.1(4) . . ?
C28 C23 C22 120.0(3) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.7(4) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.6(4) . . ?
C27 C28 H28 120.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8A O7 0.841(10) 1.818(14) 2.646(4) 168(4) . yes
O8 H8B O1 0.834(10) 2.112(13) 2.941(4) 172(5) 4_576 yes
O9A H9AA O7 0.85 2.54 3.05(3) 119.7 2_656 yes
O9A H9AB O9A 0.85 2.29 2.90(5) 129.7 3_677 yes
O9B H9BA O8 0.85 2.23 3.005(5) 151.5 2_656 yes
O9B H9BB O7 0.85 2.32 3.123(6) 157.4 4_576 yes
N1 H1A O4 0.89 2.53 3.078(4) 120.6 4_576 yes
N1 H1A O6 0.89 2.27 3.118(4) 160.4 4_576 yes
N2 H2 O9A 0.86 2.16 2.82(2) 133.2 . yes
N2 H2 O9B 0.86 2.09 2.888(4) 153.1 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C1 N2 31.7(4) . . . . ?
Sm1 O1 C1 C2 -146.8(2) . . . . ?
Sm1 O2 C8 O3 -86.4(8) . . . . ?
Sm1 O2 C8 C9 95.7(8) . . . . ?
Sm1 O3 C8 O2 -26.1(4) 4_576 . . . ?
Sm1 O3 C8 C9 151.9(2) 4_576 . . . ?
Sm1 O4 C15 O5 75.7(5) . . . . ?
Sm1 O4 C15 C16 -105.4(4) . . . . ?
Sm1 O5 C15 O4 11.8(5) 4_575 . . . ?
Sm1 O5 C15 C16 -167.1(2) 4_575 . . . ?
Sm1 O6 C22 O7 20.9(7) . . . . ?
Sm1 O6 C22 C23 -160.3(2) . . . . ?
Sm1 N1 N2 C1 -22.1(3) . . . . ?
O1 C1 C2 C3 169.7(3) . . . . ?
O1 C1 C2 C7 -6.6(5) . . . . ?
O2 C8 C9 C10 3.9(5) . . . . ?
O2 C8 C9 C14 -177.7(3) . . . . ?
O3 C8 C9 C10 -174.1(3) . . . . ?
O3 C8 C9 C14 4.2(5) . . . . ?
O4 C15 C16 C17 12.8(5) . . . . ?
O4 C15 C16 C21 -167.2(3) . . . . ?
O5 C15 C16 C17 -168.3(3) . . . . ?
O5 C15 C16 C21 11.7(5) . . . . ?
O6 C22 C23 C24 2.5(5) . . . . ?
O6 C22 C23 C28 -177.5(3) . . . . ?
O7 C22 C23 C24 -178.7(4) . . . . ?
O7 C22 C23 C28 1.4(5) . . . . ?
N1 N2 C1 O1 -4.3(5) . . . . ?
N1 N2 C1 C2 174.2(3) . . . . ?
N2 C1 C2 C3 -8.9(5) . . . . ?
N2 C1 C2 C7 174.8(3) . . . . ?
C1 C2 C3 C4 -177.0(4) . . . . ?
C1 C2 C7 C6 177.8(4) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C3 C2 C7 C6 1.3(7) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C4 C5 C6 C7 0.7(8) . . . . ?
C5 C6 C7 C2 -1.3(8) . . . . ?
C7 C2 C3 C4 -0.7(6) . . . . ?
C8 C9 C10 C11 176.1(4) . . . . ?
C8 C9 C14 C13 -176.9(4) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
C10 C9 C14 C13 1.5(6) . . . . ?
C10 C11 C12 C13 1.3(8) . . . . ?
C11 C12 C13 C14 -2.1(8) . . . . ?
C12 C13 C14 C9 0.7(7) . . . . ?
C14 C9 C10 C11 -2.3(6) . . . . ?
C15 C16 C17 C18 177.9(4) . . . . ?
C15 C16 C21 C20 -179.0(4) . . . . ?
C16 C17 C18 C19 1.7(8) . . . . ?
C17 C16 C21 C20 1.0(6) . . . . ?
C17 C18 C19 C20 -0.1(9) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C19 C20 C21 C16 0.6(7) . . . . ?
C21 C16 C17 C18 -2.1(6) . . . . ?
C22 C23 C24 C25 -179.6(3) . . . . ?
C22 C23 C28 C27 179.1(4) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C24 C23 C28 C27 -0.9(6) . . . . ?
C24 C25 C26 C27 -0.2(7) . . . . ?
C25 C26 C27 C28 -0.4(8) . . . . ?
C26 C27 C28 C23 0.9(7) . . . . ?
C28 C23 C24 C25 0.3(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_4tb
_database_code_depnum_ccdc_archive 'CCDC 2064163'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H32 N9 O7 Tb, 3(N1 O3)'
_chemical_formula_sum            'C28 H32 N12 O16 Tb'
_chemical_formula_weight         951.57
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.6726(9)
_cell_length_b                   15.3731(5)
_cell_length_c                   10.4434(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.1700(10)
_cell_angle_gamma                90
_cell_volume                     3898.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7963
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.803
_cell_measurement_theta_min      2.408
_shelx_estimated_absorpt_T_max   0.659
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0646 before and 0.0489 after correction. The Ratio of minimum to maximum transmission is 0.8576. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19592
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.042
_diffrn_reflns_theta_min         2.640
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            ?
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3207
_reflns_number_total             3829
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.804
_refine_diff_density_min         -2.091
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     325
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.059
_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)+(0.0644P)²+15.0605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1233
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N4-H4 = N2-H2
 0.86 with sigma of 0.01
 N3-H3A = N3-H3B = N1-H1B = N1-H1A
 0.89 with sigma of 0.01
 N5-O3 \\sim N5-O5 \\sim N5-O4
 with sigma of 0.02
 O10-O11 \\sim O10-O9
 with sigma of 0.01
 O11-O9 \\sim O11-O10
 with sigma of 0.01
 N7-O9 \\sim N7-O10 \\sim N7-O11
 with sigma of 0.02
 O9-O10 \\sim O9-O11
 with sigma of 0.01
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 O6-O7 \\sim O6A-O7A
 with sigma of 0.04
 O8-N6 \\sim O8A-N6A
 with sigma of 0.02
 O6-O8 \\sim O6A-O8A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 O7-N6 \\sim O7A-N6A
 with sigma of 0.02
 O6-N6 \\sim O6A-N6A
 with sigma of 0.02
2. Restrained planarity
 O9, O10, O11, N7
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O8A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O9, O10, O11, N7
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6, O7, O8, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6A, O7A, O8A, N6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(C4A)=Sof(H4AA)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4A)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(N6A)=1-FVAR(2)
 Sof(O6)=Sof(O7)=Sof(O8)=Sof(N6)=FVAR(2)
 Fixed Sof: O3(0.5) O4(0.5) O5(0.5) O9(0.5) O10(0.5) O11(0.5) N5(0.5) N7(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3AA), C4(H4A), C4A(H4AA), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
;
_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
Tb1 Tb 0.500000 0.32099(2) 0.750000 0.05188(16) Uani 1 2 d S T P . .
O1 O 0.50840(15) 0.2254(2) 0.5784(4) 0.0561(9) Uani 1 1 d . . . . .
O2 O 0.41357(15) 0.2472(2) 0.6981(4) 0.0580(9) Uani 1 1 d . . . . .
O3 O 0.5048(3) 0.4789(4) 0.6922(6) 0.0464(15) Uani 0.5 1 d D . P A -1
O4 O 0.5130(4) 0.6177(4) 0.7081(8) 0.061(2) Uani 0.5 1 d D . P A -1
O5 O 0.4972(3) 0.5423(5) 0.8730(7) 0.0541(17) Uani 0.5 1 d D . P A -1
O6 O 0.3640(11) 0.3510(8) 0.2294(17) 0.073(4) Uani 0.46(5) 1 d D U P B 1
O6A O 0.3415(12) 0.3675(14) 0.2516(16) 0.087(5) Uani 0.54(5) 1 d D U P B 2
O7 O 0.3573(11) 0.4750(14) 0.3131(18) 0.073(5) Uani 0.46(5) 1 d D U P B 1
O7A O 0.3528(12) 0.5020(17) 0.294(2) 0.101(5) Uani 0.54(5) 1 d D U P B 2
O8 O 0.3798(14) 0.4606(18) 0.121(2) 0.068(5) Uani 0.46(5) 1 d D U P B 1
O8A O 0.3674(14) 0.4569(17) 0.113(2) 0.082(5) Uani 0.54(5) 1 d D U P B 2
O9 O 0.8111(8) 0.1873(11) 0.469(2) 0.182(5) Uani 0.5 1 d D U P C -1
O10 O 0.7624(10) 0.3277(14) 0.471(3) 0.225(8) Uani 0.5 1 d D U P C -1
O11 O 0.7110(9) 0.1880(13) 0.470(3) 0.204(7) Uani 0.5 1 d D U P C -1
N1 N 0.5633(2) 0.3734(4) 0.5944(8) 0.0817(19) Uani 1 1 d D . . . .
H1A H 0.547(3) 0.408(5) 0.531(6) 0.11(3) Uiso 1 1 d D . . . .
H1B H 0.5940(19) 0.398(5) 0.636(7) 0.10(3) Uiso 1 1 d D . . . .
N2 N 0.5757(2) 0.3039(4) 0.5157(8) 0.0824(19) Uani 1 1 d D . . . .
H2 H 0.595(2) 0.312(4) 0.457(5) 0.062(19) Uiso 1 1 d D . . . .
N3 N 0.43066(19) 0.3800(3) 0.5532(6) 0.0588(12) Uani 1 1 d D . . . .
H3A H 0.415(2) 0.431(2) 0.567(6) 0.059(17) Uiso 1 1 d D . . . .
H3B H 0.444(2) 0.390(4) 0.481(3) 0.064(18) Uiso 1 1 d D . . . .
N4 N 0.38609(19) 0.3220(3) 0.5148(5) 0.0546(11) Uani 1 1 d D . . . .
H4 H 0.3650(19) 0.331(3) 0.441(3) 0.050(16) Uiso 1 1 d D . . . .
N5 N 0.4990(19) 0.5477(5) 0.7538(18) 0.046(2) Uani 0.5 1 d D . P A -1
N6 N 0.3638(11) 0.4324(9) 0.2186(17) 0.045(4) Uani 0.46(5) 1 d D U P B 1
N6A N 0.3570(13) 0.4414(12) 0.222(2) 0.073(5) Uani 0.54(5) 1 d D U P B 2
N7 N 0.7609(8) 0.2348(12) 0.4629(19) 0.191(5) Uani 0.5 1 d D U P C -1
C1 C 0.5454(2) 0.2327(4) 0.5114(6) 0.0618(12) Uani 1 1 d D . . . .
C2 C 0.5570(17) 0.1559(9) 0.430(2) 0.072(4) Uani 0.54(3) 1 d D U P D 1
C2A C 0.5608(17) 0.1670(9) 0.426(2) 0.065(4) Uani 0.46(3) 1 d D U P D 2
C3 C 0.5427(9) 0.0725(9) 0.4633(16) 0.084(4) Uani 0.54(3) 1 d D U P D 1
H3 H 0.524262 0.065505 0.533049 0.100 Uiso 0.54(3) 1 calc R U P D 1
C3A C 0.5660(10) 0.0837(10) 0.4741(17) 0.076(4) Uani 0.46(3) 1 d D U P D 2
H3AA H 0.558320 0.070750 0.556015 0.092 Uiso 0.46(3) 1 calc R U P D 2
C4 C 0.5549(10) -0.0005(11) 0.3961(16) 0.097(4) Uani 0.54(3) 1 d D U P D 1
H4A H 0.546404 -0.055581 0.423840 0.117 Uiso 0.54(3) 1 calc R U P D 1
C4A C 0.5831(11) 0.0192(12) 0.3964(16) 0.088(5) Uani 0.46(3) 1 d D U P D 2
H4AA H 0.585634 -0.038656 0.422830 0.106 Uiso 0.46(3) 1 calc R U P D 2
C5 C 0.5792(9) 0.0080(15) 0.2899(17) 0.097(4) Uani 0.54(3) 1 d D U P D 1
H5 H 0.589121 -0.041067 0.247304 0.117 Uiso 0.54(3) 1 calc R U P D 1
C5A C 0.5961(9) 0.0442(16) 0.2800(16) 0.081(5) Uani 0.46(3) 1 d D U P D 2
H5A H 0.611149 0.003012 0.231341 0.098 Uiso 0.46(3) 1 calc R U P D 2
C6 C 0.5890(10) 0.0896(16) 0.2460(19) 0.105(4) Uani 0.54(3) 1 d D U P D 1
H6 H 0.602332 0.096058 0.168616 0.126 Uiso 0.54(3) 1 calc R U P D 1
C6A C 0.5880(9) 0.1273(15) 0.2310(17) 0.085(4) Uani 0.46(3) 1 d D U P D 2
H6A H 0.593968 0.139665 0.147448 0.102 Uiso 0.46(3) 1 calc R U P D 2
C7 C 0.5793(10) 0.1617(14) 0.3162(17) 0.093(4) Uani 0.54(3) 1 d D U P D 1
H7 H 0.587766 0.216322 0.286906 0.111 Uiso 0.54(3) 1 calc R U P D 1
C7A C 0.5715(9) 0.1905(12) 0.3049(16) 0.074(4) Uani 0.46(3) 1 d D U P D 2
H7A H 0.567451 0.247693 0.275754 0.088 Uiso 0.46(3) 1 calc R U P D 2
C8 C 0.38045(19) 0.2572(3) 0.5946(5) 0.0469(11) Uani 1 1 d . . . . .
C9 C 0.3330(2) 0.1972(3) 0.5588(6) 0.0487(12) Uani 1 1 d . . . . .
C10 C 0.3040(3) 0.1889(4) 0.4338(7) 0.0664(16) Uani 1 1 d . . . . .
H10 H 0.313476 0.222954 0.367522 0.080 Uiso 1 1 calc R U . . .
C11 C 0.2611(3) 0.1303(5) 0.4063(8) 0.084(2) Uani 1 1 d . . . . .
H11 H 0.242206 0.123744 0.321567 0.101 Uiso 1 1 calc R U . . .
C12 C 0.2466(3) 0.0821(5) 0.5052(10) 0.091(2) Uani 1 1 d . . . . .
H12 H 0.217532 0.042941 0.487006 0.109 Uiso 1 1 calc R U . . .
C13 C 0.2741(3) 0.0904(5) 0.6298(9) 0.086(2) Uani 1 1 d . . . . .
H13 H 0.263749 0.057254 0.695979 0.103 Uiso 1 1 calc R U . . .
C14 C 0.3176(2) 0.1485(4) 0.6574(7) 0.0650(15) Uani 1 1 d . . . . .
H14 H 0.336426 0.154541 0.742281 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.355(4) . ?
Tb1 O1 2.355(4) 2_656 ?
Tb1 O2 2.392(3) . ?
Tb1 O2 2.392(3) 2_656 ?
Tb1 O3 2.509(7) . ?
Tb1 N1 2.574(6) . ?
Tb1 N1 2.575(6) 2_656 ?
Tb1 N3 2.595(5) 2_656 ?
Tb1 N3 2.595(5) . ?
O1 C1 1.250(7) . ?
O2 C8 1.244(6) . ?
O3 N5 1.260(11) . ?
O4 N5 1.250(11) . ?
O5 N5 1.256(13) . ?
O6 N6 1.257(12) . ?
O6A N6A 1.253(13) . ?
O7 N6 1.219(12) . ?
O7A N6A 1.211(13) . ?
O8 N6 1.231(12) . ?
O8A N6A 1.233(13) . ?
O9 N7 1.430(17) . ?
O10 N7 1.432(17) . ?
O11 N7 1.438(17) . ?
N1 H1A 0.889(11) . ?
N1 H1B 0.889(11) . ?
N1 N2 1.414(10) . ?
N2 H2 0.856(11) . ?
N2 C1 1.322(8) . ?
N3 H3A 0.890(10) . ?
N3 H3B 0.889(10) . ?
N3 N4 1.418(6) . ?
N4 H4 0.859(10) . ?
N4 C8 1.321(7) . ?
C1 C2 1.510(13) . ?
C1 C2A 1.442(13) . ?
C2 C3 1.390(17) . ?
C2 C7 1.398(15) . ?
C2A C3A 1.373(17) . ?
C2A C7A 1.384(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(15) . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.393(16) . ?
C4 H4A 0.9300 . ?
C4 C5 1.357(18) . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.366(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.37(2) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.38(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(17) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.349(17) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.485(7) . ?
C9 C10 1.379(9) . ?
C9 C14 1.380(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(9) . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O1 102.76(18) . 2_656 ?
O1 Tb1 O2 71.44(13) 2_656 . ?
O1 Tb1 O2 71.44(13) . 2_656 ?
O1 Tb1 O2 74.10(13) . . ?
O1 Tb1 O2 74.10(13) 2_656 2_656 ?
O1 Tb1 O3 113.98(17) . . ?
O1 Tb1 O3 143.24(17) 2_656 . ?
O1 Tb1 N1 145.13(16) 2_656 . ?
O1 Tb1 N1 64.54(18) . . ?
O1 Tb1 N1 145.13(16) . 2_656 ?
O1 Tb1 N1 64.54(18) 2_656 2_656 ?
O1 Tb1 N3 75.51(16) . . ?
O1 Tb1 N3 75.51(16) 2_656 2_656 ?
O1 Tb1 N3 133.39(14) . 2_656 ?
O1 Tb1 N3 133.38(14) 2_656 . ?
O2 Tb1 O2 123.34(19) . 2_656 ?
O2 Tb1 O3 118.84(19) . . ?
O2 Tb1 O3 115.83(19) 2_656 . ?
O2 Tb1 N1 128.42(19) 2_656 2_656 ?
O2 Tb1 N1 71.07(17) . 2_656 ?
O2 Tb1 N1 128.42(19) . . ?
O2 Tb1 N1 71.07(17) 2_656 . ?
O2 Tb1 N3 141.46(16) . 2_656 ?
O2 Tb1 N3 63.24(13) . . ?
O2 Tb1 N3 141.46(16) 2_656 . ?
O2 Tb1 N3 63.25(13) 2_656 2_656 ?
O3 Tb1 N1 84.8(2) . 2_656 ?
O3 Tb1 N1 59.1(2) . . ?
O3 Tb1 N3 78.45(19) . 2_656 ?
O3 Tb1 N3 61.53(19) . . ?
N1 Tb1 N1 143.5(3) . 2_656 ?
N1 Tb1 N3 77.24(19) . . ?
N1 Tb1 N3 90.1(2) 2_656 . ?
N1 Tb1 N3 90.1(2) . 2_656 ?
N1 Tb1 N3 77.24(19) 2_656 2_656 ?
N3 Tb1 N3 139.0(2) 2_656 . ?
C1 O1 Tb1 122.8(4) . . ?
C8 O2 Tb1 124.1(3) . . ?
N5 O3 Tb1 132.5(7) . . ?
Tb1 N1 H1A 114(6) . . ?
Tb1 N1 H1B 113(5) . . ?
H1A N1 H1B 110(8) . . ?
N2 N1 Tb1 110.4(3) . . ?
N2 N1 H1A 98(6) . . ?
N2 N1 H1B 111(5) . . ?
N1 N2 H2 121(4) . . ?
C1 N2 N1 117.8(5) . . ?
C1 N2 H2 119(4) . . ?
Tb1 N3 H3A 115(4) . . ?
Tb1 N3 H3B 116(4) . . ?
H3A N3 H3B 103(6) . . ?
N4 N3 Tb1 111.9(3) . . ?
N4 N3 H3A 105(4) . . ?
N4 N3 H3B 104(4) . . ?
N3 N4 H4 118(4) . . ?
C8 N4 N3 117.3(5) . . ?
C8 N4 H4 125(4) . . ?
O4 N5 O3 117.6(14) . . ?
O4 N5 O5 119.7(12) . . ?
O5 N5 O3 118.5(11) . . ?
O7 N6 O6 117.4(13) . . ?
O7 N6 O8 125.9(16) . . ?
O8 N6 O6 115.4(14) . . ?
O7A N6A O6A 118.9(15) . . ?
O7A N6A O8A 118.4(17) . . ?
O8A N6A O6A 121.4(17) . . ?
O9 N7 O10 119.5(9) . . ?
O9 N7 O11 119.0(9) . . ?
O10 N7 O11 120.7(9) . . ?
O1 C1 N2 121.3(6) . . ?
O1 C1 C2 118.3(12) . . ?
O1 C1 C2A 125.6(12) . . ?
N2 C1 C2 120.3(13) . . ?
N2 C1 C2A 113.1(12) . . ?
C3 C2 C1 119.9(12) . . ?
C3 C2 C7 115.3(12) . . ?
C7 C2 C1 124.7(13) . . ?
C3A C2A C1 116.4(12) . . ?
C3A C2A C7A 123.9(12) . . ?
C7A C2A C1 119.7(13) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(13) . . ?
C4 C3 H3 118.9 . . ?
C2A C3A H3AA 121.0 . . ?
C2A C3A C4A 117.9(13) . . ?
C4A C3A H3AA 121.0 . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 C3 120.2(15) . . ?
C5 C4 H4A 119.9 . . ?
C3A C4A H4AA 121.3 . . ?
C5A C4A C3A 117.4(15) . . ?
C5A C4A H4AA 121.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(14) . . ?
C6 C5 H5 120.3 . . ?
C4A C5A H5A 118.3 . . ?
C4A C5A C6A 123.4(14) . . ?
C6A C5A H5A 118.3 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.1(15) . . ?
C7 C6 H6 119.9 . . ?
C5A C6A H6A 120.2 . . ?
C7A C6A C5A 119.6(14) . . ?
C7A C6A H6A 120.2 . . ?
C2 C7 H7 118.9 . . ?
C6 C7 C2 122.3(15) . . ?
C6 C7 H7 118.9 . . ?
C2A C7A H7A 121.3 . . ?
C6A C7A C2A 117.4(14) . . ?
C6A C7A H7A 121.3 . . ?
O2 C8 N4 121.0(5) . . ?
O2 C8 C9 120.6(5) . . ?
N4 C8 C9 118.4(5) . . ?
C10 C9 C8 123.4(5) . . ?
C10 C9 C14 119.4(5) . . ?
C14 C9 C8 117.3(5) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(7) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.3(7) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(7) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 120.0(7) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O5 0.889(11) 2.02(3) 2.890(10) 164(8) 6_565 yes
N1 H1B O7A 0.889(11) 2.07(4) 2.91(2) 157(8) 5_666 yes
N2 H2 O8A 0.856(11) 2.57(6) 3.16(3) 128(5) 2_655 yes
N3 H3A O8 0.890(10) 2.01(3) 2.90(3) 172(6) 6_566 yes
N3 H3B O5 0.889(10) 2.15(3) 2.959(9) 152(6) 6_565 yes
N4 H4 O6 0.859(10) 2.23(4) 2.968(18) 144(5) . yes
N4 H4 O6A 0.859(10) 2.04(3) 2.862(14) 159(5) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 N2 -13.3(8) . . . . ?
Tb1 O1 C1 C2 163.5(15) . . . . ?
Tb1 O1 C1 C2A 165.2(19) . . . . ?
Tb1 O2 C8 N4 -12.7(7) . . . . ?
Tb1 O2 C8 C9 168.2(3) . . . . ?
Tb1 O3 N5 O4 167.9(16) . . . . ?
Tb1 O3 N5 O5 11(6) . . . . ?
Tb1 N1 N2 C1 14.6(8) . . . . ?
Tb1 N3 N4 C8 11.9(6) . . . . ?
O1 C1 C2 C3 -23(4) . . . . ?
O1 C1 C2 C7 154(3) . . . . ?
O1 C1 C2A C3A -45(4) . . . . ?
O1 C1 C2A C7A 138(2) . . . . ?
O2 C8 C9 C10 -161.5(5) . . . . ?
O2 C8 C9 C14 19.0(8) . . . . ?
N1 N2 C1 O1 -2.8(10) . . . . ?
N1 N2 C1 C2 -179.5(16) . . . . ?
N1 N2 C1 C2A 178.6(17) . . . . ?
N2 C1 C2 C3 154(2) . . . . ?
N2 C1 C2 C7 -30(4) . . . . ?
N2 C1 C2A C3A 134(3) . . . . ?
N2 C1 C2A C7A -44(4) . . . . ?
N3 N4 C8 O2 -1.1(8) . . . . ?
N3 N4 C8 C9 178.0(5) . . . . ?
N4 C8 C9 C10 19.4(8) . . . . ?
N4 C8 C9 C14 -160.1(5) . . . . ?
C1 C2 C3 C4 -177(2) . . . . ?
C1 C2 C7 C6 180(3) . . . . ?
C1 C2A C3A C4A -177(2) . . . . ?
C1 C2A C7A C6A 177(3) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C2A C3A C4A C5A 3(3) . . . . ?
C3 C2 C7 C6 -3(5) . . . . ?
C3 C4 C5 C6 -3(3) . . . . ?
C3A C2A C7A C6A 0(5) . . . . ?
C3A C4A C5A C6A -6(3) . . . . ?
C4 C5 C6 C7 6(3) . . . . ?
C4A C5A C6A C7A 7(3) . . . . ?
C5 C6 C7 C2 -3(4) . . . . ?
C5A C6A C7A C2A -3(4) . . . . ?
C7 C2 C3 C4 6(4) . . . . ?
C7A C2A C3A C4A 0(5) . . . . ?
C8 C9 C10 C11 178.4(6) . . . . ?
C8 C9 C14 C13 -179.1(6) . . . . ?
C9 C10 C11 C12 1.6(10) . . . . ?
C10 C9 C14 C13 1.4(9) . . . . ?
C10 C11 C12 C13 -0.5(11) . . . . ?
C11 C12 C13 C14 -0.2(12) . . . . ?
C12 C13 C14 C9 -0.3(11) . . . . ?
C14 C9 C10 C11 -2.1(9) . . . . ?

_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_2eu
_database_code_depnum_ccdc_archive 'CCDC 2064161'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H32 Eu N9 O7, 3(N O3)'
_chemical_formula_sum            'C28 H32 Eu N12 O16'
_chemical_formula_weight         944.61
_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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.7339(8)
_cell_length_b                   15.3481(6)
_cell_length_c                   10.4654(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.1570(10)
_cell_angle_gamma                90
_cell_volume                     3910.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3923
_cell_measurement_temperature    296
_cell_measurement_theta_max      23.312
_cell_measurement_theta_min      2.405
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0885 before and 0.0769 after correction. The Ratio of minimum to maximum transmission is 0.8727. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39760
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.117
_diffrn_reflns_theta_min         2.405
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            ?
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2953
_reflns_number_total             4338
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         4338
_refine_ls_number_restraints     325
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.039
_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)+(0.0458P)²+15.7775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1274
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N4-H4 = N2-H2
 0.86 with sigma of 0.01
 N3-H3A = N3-H3B = N1-H1B = N1-H1A
 0.89 with sigma of 0.01
 N5-O3 \\sim N5-O5 \\sim N5-O4
 with sigma of 0.02
 O10-O11 \\sim O10-O9
 with sigma of 0.01
 O11-O9 \\sim O11-O10
 with sigma of 0.01
 N7-O9 \\sim N7-O10 \\sim N7-O11
 with sigma of 0.02
 O9-O10 \\sim O9-O11
 with sigma of 0.01
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 O6-O7 \\sim O6A-O7A
 with sigma of 0.04
 O8-N6 \\sim O8A-N6A
 with sigma of 0.02
 O6-O8 \\sim O6A-O8A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 O7-N6 \\sim O7A-N6A
 with sigma of 0.02
 O6-N6 \\sim O6A-N6A
 with sigma of 0.02
2. Restrained planarity
 O9, O10, O11, N7
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O8A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O9, O10, O11, N7
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6, O7, O8, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6A, O7A, O8A, N6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(C4A)=Sof(H4AA)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4A)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(N6A)=1-FVAR(2)
 Sof(O6)=Sof(O7)=Sof(O8)=Sof(N6)=FVAR(2)
 Fixed Sof: O3(0.5) O4(0.5) O5(0.5) O9(0.5) O10(0.5) O11(0.5) N5(0.5) N7(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3AA), C4(H4A), C4A(H4AA), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
;
_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
Eu1 Eu 0.500000 0.32093(3) 0.750000 0.05429(17) Uani 1 2 d S T P . .
O1 O 0.50919(16) 0.2242(3) 0.5774(4) 0.0580(10) Uani 1 1 d . . . . .
O2 O 0.41299(15) 0.2471(3) 0.6966(4) 0.0589(10) Uani 1 1 d . . . . .
O3 O 0.5052(3) 0.4796(5) 0.6906(7) 0.0513(19) Uani 0.5 1 d D . P A -1
O4 O 0.5133(4) 0.6191(5) 0.7089(8) 0.062(2) Uani 0.5 1 d D . P A -1
O5 O 0.4968(3) 0.5426(5) 0.8727(8) 0.0553(19) Uani 0.5 1 d D . P A -1
O6 O 0.3605(9) 0.3530(6) 0.2327(12) 0.078(4) Uani 0.64(4) 1 d D U P B 1
O6A O 0.3365(13) 0.375(2) 0.254(2) 0.079(6) Uani 0.36(4) 1 d D U P B 2
O7 O 0.3558(7) 0.4800(10) 0.3126(14) 0.079(3) Uani 0.64(4) 1 d D U P B 1
O7A O 0.3530(15) 0.509(2) 0.282(3) 0.092(7) Uani 0.36(4) 1 d D U P B 2
O8 O 0.3761(13) 0.4652(13) 0.1227(18) 0.085(6) Uani 0.64(4) 1 d D U P B 1
O8A O 0.368(2) 0.4489(19) 0.107(3) 0.069(6) Uani 0.36(4) 1 d D U P B 2
O9 O 0.6912(7) 0.3133(11) 0.5341(18) 0.179(5) Uani 0.5 1 d D U P C -1
O10 O 0.7361(8) 0.1692(13) 0.518(3) 0.224(7) Uani 0.5 1 d D U P C -1
O11 O 0.7915(8) 0.3071(13) 0.530(3) 0.223(7) Uani 0.5 1 d D U P C -1
N1 N 0.5634(2) 0.3732(4) 0.5917(8) 0.0830(19) Uani 1 1 d D . . . .
H1A H 0.548(3) 0.415(3) 0.538(5) 0.08(2) Uiso 1 1 d D . . . .
H1B H 0.5935(17) 0.394(4) 0.641(5) 0.08(2) Uiso 1 1 d D . . . .
N2 N 0.5762(2) 0.3034(4) 0.5144(8) 0.0814(19) Uani 1 1 d D . . . .
H2 H 0.593(4) 0.315(6) 0.452(7) 0.15(5) Uiso 1 1 d D . . . .
N3 N 0.4300(2) 0.3798(3) 0.5501(6) 0.0614(14) Uani 1 1 d D . . . .
H3A H 0.414(2) 0.430(2) 0.568(5) 0.051(16) Uiso 1 1 d D . . . .
H3B H 0.445(3) 0.388(5) 0.479(4) 0.09(3) Uiso 1 1 d D . . . .
N4 N 0.38564(19) 0.3218(3) 0.5133(5) 0.0551(12) Uani 1 1 d D . . . .
H4 H 0.364(2) 0.329(4) 0.440(3) 0.08(2) Uiso 1 1 d D . . . .
N5 N 0.498(3) 0.5483(5) 0.753(2) 0.049(3) Uani 0.5 1 d D . P A -1
N6 N 0.3629(8) 0.4337(7) 0.2217(13) 0.054(3) Uani 0.64(4) 1 d D U P B 1
N6A N 0.356(2) 0.4438(16) 0.217(3) 0.072(7) Uani 0.36(4) 1 d D U P B 2
N7 N 0.7402(7) 0.2631(11) 0.5362(19) 0.196(5) Uani 0.5 1 d D U P C -1
C1 C 0.5458(2) 0.2319(4) 0.5105(7) 0.0644(14) Uani 1 1 d D . . . .
C2 C 0.558(2) 0.1553(9) 0.430(3) 0.073(4) Uani 0.53(3) 1 d D U P D 1
C2A C 0.560(2) 0.1650(9) 0.424(3) 0.067(4) Uani 0.47(3) 1 d D U P D 2
C3 C 0.5421(9) 0.0718(9) 0.4619(16) 0.079(4) Uani 0.53(3) 1 d D U P D 1
H3 H 0.523104 0.065313 0.530422 0.095 Uiso 0.53(3) 1 calc R U P D 1
C3A C 0.5668(10) 0.0816(10) 0.4739(17) 0.077(4) Uani 0.47(3) 1 d D U P D 2
H3AA H 0.561016 0.069174 0.557449 0.093 Uiso 0.47(3) 1 calc R U P D 2
C4 C 0.5538(10) -0.0017(11) 0.3945(16) 0.096(4) Uani 0.53(3) 1 d D U P D 1
H4A H 0.545339 -0.056641 0.422813 0.115 Uiso 0.53(3) 1 calc R U P D 1
C4A C 0.5825(11) 0.0169(12) 0.3947(16) 0.087(5) Uani 0.47(3) 1 d D U P D 2
H4AA H 0.583895 -0.041170 0.420314 0.105 Uiso 0.47(3) 1 calc R U P D 2
C5 C 0.5775(9) 0.0061(15) 0.2880(17) 0.099(5) Uani 0.53(3) 1 d D U P D 1
H5 H 0.584808 -0.043219 0.242475 0.119 Uiso 0.53(3) 1 calc R U P D 1
C5A C 0.5956(10) 0.0408(16) 0.2784(17) 0.087(5) Uani 0.47(3) 1 d D U P D 2
H5A H 0.611269 -0.000584 0.231131 0.104 Uiso 0.47(3) 1 calc R U P D 2
C6 C 0.5906(10) 0.0878(16) 0.247(2) 0.102(5) Uani 0.53(3) 1 d D U P D 1
H6 H 0.606403 0.093715 0.173197 0.123 Uiso 0.53(3) 1 calc R U P D 1
C6A C 0.5868(9) 0.1239(15) 0.2277(18) 0.088(4) Uani 0.47(3) 1 d D U P D 2
H6A H 0.591227 0.135420 0.142923 0.106 Uiso 0.47(3) 1 calc R U P D 2
C7 C 0.5803(10) 0.1605(14) 0.3162(18) 0.093(4) Uani 0.53(3) 1 d D U P D 1
H7 H 0.588516 0.215101 0.286117 0.111 Uiso 0.53(3) 1 calc R U P D 1
C7A C 0.5716(10) 0.1881(12) 0.3023(17) 0.081(4) Uani 0.47(3) 1 d D U P D 2
H7A H 0.568791 0.245579 0.273729 0.097 Uiso 0.47(3) 1 calc R U P D 2
C8 C 0.3800(2) 0.2572(4) 0.5931(6) 0.0481(13) Uani 1 1 d . . . . .
C9 C 0.3326(2) 0.1972(3) 0.5575(6) 0.0523(14) Uani 1 1 d . . . . .
C10 C 0.3039(3) 0.1890(4) 0.4329(7) 0.0703(18) Uani 1 1 d . . . . .
H10 H 0.313290 0.222858 0.366385 0.084 Uiso 1 1 calc R U . . .
C11 C 0.2613(3) 0.1304(5) 0.4071(9) 0.087(2) Uani 1 1 d . . . . .
H11 H 0.242628 0.124039 0.322340 0.104 Uiso 1 1 calc R U . . .
C12 C 0.2458(3) 0.0818(5) 0.5028(11) 0.096(3) Uani 1 1 d . . . . .
H12 H 0.216743 0.042780 0.483580 0.115 Uiso 1 1 calc R U . . .
C13 C 0.2735(3) 0.0905(5) 0.6286(10) 0.093(3) Uani 1 1 d . . . . .
H13 H 0.263085 0.057473 0.694809 0.112 Uiso 1 1 calc R U . . .
C14 C 0.3167(3) 0.1483(4) 0.6559(8) 0.0681(18) Uani 1 1 d . . . . .
H14 H 0.335224 0.154556 0.740761 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.380(4) . ?
Eu1 O1 2.380(4) 2_656 ?
Eu1 O2 2.409(4) . ?
Eu1 O2 2.409(4) 2_656 ?
Eu1 O3 2.522(8) . ?
Eu1 N1 2.601(7) . ?
Eu1 N1 2.601(7) 2_656 ?
Eu1 N3 2.630(6) 2_656 ?
Eu1 N3 2.630(6) . ?
O1 C1 1.244(7) . ?
O2 C8 1.246(6) . ?
O3 N5 1.268(11) . ?
O4 N5 1.261(14) . ?
O5 N5 1.265(15) . ?
O6 N6 1.247(10) . ?
O6A N6A 1.257(16) . ?
O7 N6 1.224(10) . ?
O7A N6A 1.213(15) . ?
O8 N6 1.238(10) . ?
O8A N6A 1.243(15) . ?
O9 N7 1.433(16) . ?
O10 N7 1.456(16) . ?
O11 N7 1.448(16) . ?
N1 H1A 0.888(10) . ?
N1 H1B 0.888(10) . ?
N1 N2 1.412(10) . ?
N2 H2 0.859(11) . ?
N2 C1 1.326(8) . ?
N3 H3A 0.890(10) . ?
N3 H3B 0.890(10) . ?
N3 N4 1.413(7) . ?
N4 H4 0.860(10) . ?
N4 C8 1.320(7) . ?
C1 C2 1.508(13) . ?
C1 C2A 1.456(13) . ?
C2 C3 1.397(18) . ?
C2 C7 1.402(15) . ?
C2A C3A 1.383(19) . ?
C2A C7A 1.395(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(15) . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.392(16) . ?
C4 H4A 0.9300 . ?
C4 C5 1.353(17) . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.364(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(19) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.384(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(16) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.352(17) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.484(7) . ?
C9 C10 1.376(9) . ?
C9 C14 1.386(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.356(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(9) . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O1 102.78(19) . 2_656 ?
O1 Eu1 O2 74.41(14) . . ?
O1 Eu1 O2 71.42(13) 2_656 . ?
O1 Eu1 O2 71.43(13) . 2_656 ?
O1 Eu1 O2 74.41(14) 2_656 2_656 ?
O1 Eu1 O3 113.55(19) . . ?
O1 Eu1 O3 143.66(19) 2_656 . ?
O1 Eu1 N1 63.91(19) . . ?
O1 Eu1 N1 145.57(17) 2_656 . ?
O1 Eu1 N1 145.57(17) . 2_656 ?
O1 Eu1 N1 63.91(19) 2_656 2_656 ?
O1 Eu1 N3 132.90(15) . 2_656 ?
O1 Eu1 N3 75.43(17) . . ?
O1 Eu1 N3 75.43(17) 2_656 2_656 ?
O1 Eu1 N3 132.90(15) 2_656 . ?
O2 Eu1 O2 123.9(2) . 2_656 ?
O2 Eu1 O3 115.4(2) 2_656 . ?
O2 Eu1 O3 118.7(2) . . ?
O2 Eu1 N1 71.24(18) 2_656 . ?
O2 Eu1 N1 71.24(18) . 2_656 ?
O2 Eu1 N1 127.7(2) . . ?
O2 Eu1 N1 127.7(2) 2_656 2_656 ?
O2 Eu1 N3 62.70(14) . . ?
O2 Eu1 N3 62.70(14) 2_656 2_656 ?
O2 Eu1 N3 141.46(17) . 2_656 ?
O2 Eu1 N3 141.46(17) 2_656 . ?
O3 Eu1 N1 58.8(2) . . ?
O3 Eu1 N1 85.5(2) . 2_656 ?
O3 Eu1 N3 61.8(2) . . ?
O3 Eu1 N3 79.0(2) . 2_656 ?
N1 Eu1 N1 144.1(3) 2_656 . ?
N1 Eu1 N3 90.8(2) 2_656 . ?
N1 Eu1 N3 76.9(2) . . ?
N1 Eu1 N3 76.9(2) 2_656 2_656 ?
N1 Eu1 N3 90.8(2) . 2_656 ?
N3 Eu1 N3 139.8(2) . 2_656 ?
C1 O1 Eu1 123.0(4) . . ?
C8 O2 Eu1 124.4(3) . . ?
N5 O3 Eu1 131.3(8) . . ?
Eu1 N1 H1A 112(5) . . ?
Eu1 N1 H1B 106(5) . . ?
H1A N1 H1B 109(6) . . ?
N2 N1 Eu1 110.6(4) . . ?
N2 N1 H1A 107(5) . . ?
N2 N1 H1B 111(5) . . ?
N1 N2 H2 118(7) . . ?
C1 N2 N1 117.6(6) . . ?
C1 N2 H2 120(7) . . ?
Eu1 N3 H3A 112(4) . . ?
Eu1 N3 H3B 114(5) . . ?
H3A N3 H3B 108(6) . . ?
N4 N3 Eu1 111.8(3) . . ?
N4 N3 H3A 105(4) . . ?
N4 N3 H3B 106(5) . . ?
N3 N4 H4 119(5) . . ?
C8 N4 N3 117.7(5) . . ?
C8 N4 H4 123(5) . . ?
O4 N5 O3 117.0(18) . . ?
O4 N5 O5 118.9(17) . . ?
O5 N5 O3 118.8(14) . . ?
O7 N6 O6 119.3(10) . . ?
O7 N6 O8 121.3(11) . . ?
O8 N6 O6 119.3(11) . . ?
O7A N6A O6A 117.2(19) . . ?
O7A N6A O8A 121(2) . . ?
O8A N6A O6A 121(2) . . ?
O9 N7 O10 119.3(9) . . ?
O9 N7 O11 119.7(9) . . ?
O11 N7 O10 119.8(9) . . ?
O1 C1 N2 121.8(7) . . ?
O1 C1 C2 118.5(14) . . ?
O1 C1 C2A 124.5(14) . . ?
N2 C1 C2 119.6(15) . . ?
N2 C1 C2A 113.7(14) . . ?
C3 C2 C1 119.3(13) . . ?
C3 C2 C7 115.1(13) . . ?
C7 C2 C1 125.3(13) . . ?
C3A C2A C1 116.2(13) . . ?
C3A C2A C7A 123.5(13) . . ?
C7A C2A C1 120.0(13) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.1(13) . . ?
C4 C3 H3 118.9 . . ?
C2A C3A H3AA 121.3 . . ?
C2A C3A C4A 117.4(13) . . ?
C4A C3A H3AA 121.3 . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 C3 120.4(15) . . ?
C5 C4 H4A 119.8 . . ?
C3A C4A H4AA 120.8 . . ?
C5A C4A C3A 118.4(15) . . ?
C5A C4A H4AA 120.8 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(15) . . ?
C6 C5 H5 120.1 . . ?
C4A C5A H5A 118.6 . . ?
C4A C5A C6A 122.9(15) . . ?
C6A C5A H5A 118.6 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(15) . . ?
C7 C6 H6 120.1 . . ?
C5A C6A H6A 120.3 . . ?
C7A C6A C5A 119.5(15) . . ?
C7A C6A H6A 120.3 . . ?
C2 C7 H7 118.7 . . ?
C6 C7 C2 122.5(15) . . ?
C6 C7 H7 118.7 . . ?
C2A C7A H7A 121.2 . . ?
C6A C7A C2A 117.5(14) . . ?
C6A C7A H7A 121.2 . . ?
O2 C8 N4 121.1(5) . . ?
O2 C8 C9 120.5(5) . . ?
N4 C8 C9 118.3(5) . . ?
C10 C9 C8 123.2(6) . . ?
C10 C9 C14 119.2(6) . . ?
C14 C9 C8 117.7(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(8) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(7) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(8) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.4(7) . . ?
C13 C14 H14 119.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O5 0.888(10) 2.07(3) 2.883(11) 152(6) 6_565 yes
N1 H1B O7A 0.888(10) 2.06(4) 2.89(3) 155(7) 5_666 yes
N2 H2 O8A 0.859(11) 2.39(8) 3.02(3) 130(9) 2_655 yes
N3 H3A O8 0.890(10) 2.01(2) 2.893(19) 174(5) 6_566 yes
N3 H3B O5 0.890(10) 2.13(4) 2.945(10) 152(7) 6_565 yes
N4 H4 O6 0.860(10) 2.19(4) 2.931(13) 145(6) . yes
N4 H4 O6A 0.860(10) 2.07(3) 2.89(2) 159(7) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 N2 -12.6(8) . . . . ?
Eu1 O1 C1 C2 163.3(19) . . . . ?
Eu1 O1 C1 C2A 166(2) . . . . ?
Eu1 O2 C8 N4 -12.6(8) . . . . ?
Eu1 O2 C8 C9 168.2(4) . . . . ?
Eu1 O3 N5 O4 167(2) . . . . ?
Eu1 O3 N5 O5 13(7) . . . . ?
Eu1 N1 N2 C1 15.2(8) . . . . ?
Eu1 N3 N4 C8 11.4(7) . . . . ?
O1 C1 C2 C3 -20(4) . . . . ?
O1 C1 C2 C7 154(3) . . . . ?
O1 C1 C2A C3A -47(5) . . . . ?
O1 C1 C2A C7A 139(3) . . . . ?
O2 C8 C9 C10 -161.5(6) . . . . ?
O2 C8 C9 C14 19.2(8) . . . . ?
N1 N2 C1 O1 -3.7(10) . . . . ?
N1 N2 C1 C2 -179.6(19) . . . . ?
N1 N2 C1 C2A 177(2) . . . . ?
N2 C1 C2 C3 156(3) . . . . ?
N2 C1 C2 C7 -30(5) . . . . ?
N2 C1 C2A C3A 132(3) . . . . ?
N2 C1 C2A C7A -42(5) . . . . ?
N3 N4 C8 O2 -0.9(8) . . . . ?
N3 N4 C8 C9 178.3(5) . . . . ?
N4 C8 C9 C10 19.3(8) . . . . ?
N4 C8 C9 C14 -159.9(6) . . . . ?
C1 C2 C3 C4 -178(2) . . . . ?
C1 C2 C7 C6 180(3) . . . . ?
C1 C2A C3A C4A -178(3) . . . . ?
C1 C2A C7A C6A 178(3) . . . . ?
C2 C3 C4 C5 -5(4) . . . . ?
C2A C3A C4A C5A 6(4) . . . . ?
C3 C2 C7 C6 -6(5) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C3A C2A C7A C6A 4(6) . . . . ?
C3A C4A C5A C6A -9(3) . . . . ?
C4 C5 C6 C7 1(3) . . . . ?
C4A C5A C6A C7A 9(3) . . . . ?
C5 C6 C7 C2 2(4) . . . . ?
C5A C6A C7A C2A -6(4) . . . . ?
C7 C2 C3 C4 8(5) . . . . ?
C7A C2A C3A C4A -4(6) . . . . ?
C8 C9 C10 C11 178.5(6) . . . . ?
C8 C9 C14 C13 -179.0(6) . . . . ?
C9 C10 C11 C12 1.7(11) . . . . ?
C10 C9 C14 C13 1.7(10) . . . . ?
C10 C11 C12 C13 -0.4(12) . . . . ?
C11 C12 C13 C14 -0.2(12) . . . . ?
C12 C13 C14 C9 -0.4(11) . . . . ?
C14 C9 C10 C11 -2.3(10) . . . . ?

_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_6pr
_database_code_depnum_ccdc_archive 'CCDC 2064165'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 N2 O8 Pr, H2 O'
_chemical_formula_sum            'C28 H27 N2 O9 Pr'
_chemical_formula_weight         676.42
_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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.5239(7)
_cell_length_b                   19.8515(10)
_cell_length_c                   9.9728(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.725(2)
_cell_angle_gamma                90
_cell_volume                     2874.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9222
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      26.384
_cell_measurement_theta_min      2.988
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0562 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.8538.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            46451
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_min         2.896
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4948
_reflns_number_total             5895
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5895
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+1.0494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O8-H8A = O8-H8B
 0.84 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
O9A \\sim O9B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Sof(O9B)=Sof(H9BA)=Sof(H9BB)=1-FVAR(1)
 Sof(O9A)=Sof(H9AA)=Sof(H9AB)=FVAR(1)
4.a Free rotating group:
 O9A(H9AA,H9AB), O9B(H9BA,H9BB)
4.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
_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
Pr1 Pr 0.59581(2) 0.74447(2) 0.57636(2) 0.02987(4) Uani 1 1 d . . . . .
O1 O 0.51480(11) 0.84767(7) 0.47475(14) 0.0418(4) Uani 1 1 d . . . . .
O2 O 0.69731(11) 0.73209(8) 0.76636(17) 0.0479(4) Uani 1 1 d . . . . .
O3 O 0.72191(11) 0.69553(8) 0.97293(15) 0.0452(4) Uani 1 1 d . . . . .
O4 O 0.49701(11) 0.70184(8) 0.40534(15) 0.0470(4) Uani 1 1 d . . . . .
O5 O 0.45791(12) 0.73495(8) 0.20038(17) 0.0497(4) Uani 1 1 d . . . . .
O6 O 0.68837(12) 0.65518(7) 0.48776(16) 0.0474(4) Uani 1 1 d . . . . .
O7 O 0.68173(16) 0.55870(10) 0.5959(2) 0.0827(7) Uani 1 1 d . . . . .
O8 O 0.54648(14) 0.63392(9) 0.68915(18) 0.0497(4) Uani 1 1 d D . . . .
H8A H 0.5911(16) 0.6090(14) 0.671(3) 0.093(13) Uiso 1 1 d D . . . .
H8B H 0.539(2) 0.6384(15) 0.7715(12) 0.080(11) Uiso 1 1 d D . . . .
O9A O 0.4645(10) 0.9501(5) 0.9054(12) 0.087(4) Uani 0.212(4) 1 d G U P A 1
H9AA H 0.416150 0.969445 0.873919 0.130 Uiso 0.212(4) 1 d G U P A 1
H9AB H 0.505188 0.980998 0.906920 0.130 Uiso 0.212(4) 1 d G U P A 1
O9B O 0.5579(3) 1.00711(15) 0.8713(3) 0.0839(12) Uani 0.788(4) 1 d G U P A 2
H9BA H 0.532689 1.045835 0.868626 0.126 Uiso 0.788(4) 1 d G U P A 2
H9BB H 0.582382 1.004506 0.949545 0.126 Uiso 0.788(4) 1 d G U P A 2
N1 N 0.61722(13) 0.86564(9) 0.69365(18) 0.0386(4) Uani 1 1 d . . . . .
H1A H 0.623161 0.860498 0.782139 0.046 Uiso 1 1 calc R U . . .
H1B H 0.668227 0.885097 0.665028 0.046 Uiso 1 1 calc R U . . .
N2 N 0.54051(13) 0.90720(9) 0.66279(18) 0.0407(4) Uani 1 1 d . . . . .
H2 H 0.526357 0.940295 0.713857 0.049 Uiso 1 1 calc R U . . .
C1 C 0.49134(15) 0.89339(10) 0.5527(2) 0.0371(5) Uani 1 1 d . . . . .
C2 C 0.40525(16) 0.93231(11) 0.5252(2) 0.0435(5) Uani 1 1 d . . . . .
C3 C 0.3695(2) 0.97717(14) 0.6154(3) 0.0682(8) Uani 1 1 d . . . . .
H3 H 0.400767 0.985501 0.696484 0.082 Uiso 1 1 calc R U . . .
C4 C 0.2874(2) 1.00978(17) 0.5859(4) 0.0865(11) Uani 1 1 d . . . . .
H4 H 0.263652 1.039857 0.647513 0.104 Uiso 1 1 calc R U . . .
C5 C 0.2413(2) 0.99849(18) 0.4691(4) 0.0848(10) Uani 1 1 d . . . . .
H5 H 0.185809 1.020385 0.450360 0.102 Uiso 1 1 calc R U . . .
C6 C 0.2762(2) 0.9549(2) 0.3781(3) 0.0914(11) Uani 1 1 d . . . . .
H6 H 0.245035 0.947793 0.296579 0.110 Uiso 1 1 calc R U . . .
C7 C 0.3578(2) 0.92124(17) 0.4065(3) 0.0711(9) Uani 1 1 d . . . . .
H7 H 0.380597 0.890897 0.344659 0.085 Uiso 1 1 calc R U . . .
C8 C 0.74809(14) 0.70676(9) 0.8566(2) 0.0329(4) Uani 1 1 d . . . . .
C9 C 0.84586(14) 0.69085(10) 0.8262(2) 0.0358(5) Uani 1 1 d . . . . .
C10 C 0.88239(19) 0.70864(14) 0.7051(3) 0.0557(6) Uani 1 1 d . . . . .
H10 H 0.845000 0.728287 0.638663 0.067 Uiso 1 1 calc R U . . .
C11 C 0.9740(2) 0.69736(18) 0.6827(4) 0.0820(10) Uani 1 1 d . . . . .
H11 H 0.998451 0.709960 0.601289 0.098 Uiso 1 1 calc R U . . .
C12 C 1.0292(2) 0.66798(19) 0.7783(4) 0.0876(11) Uani 1 1 d . . . . .
H12 H 1.091350 0.661191 0.762564 0.105 Uiso 1 1 calc R U . . .
C13 C 0.9934(2) 0.64821(18) 0.8986(4) 0.0812(10) Uani 1 1 d . . . . .
H13 H 1.030733 0.627020 0.963105 0.097 Uiso 1 1 calc R U . . .
C14 C 0.90164(17) 0.66004(14) 0.9227(3) 0.0567(7) Uani 1 1 d . . . . .
H14 H 0.877353 0.647235 1.004026 0.068 Uiso 1 1 calc R U . . .
C15 C 0.43820(15) 0.71220(10) 0.3128(2) 0.0352(5) Uani 1 1 d . . . . .
C16 C 0.34000(15) 0.69546(11) 0.3371(2) 0.0395(5) Uani 1 1 d . . . . .
C17 C 0.31247(19) 0.68159(15) 0.4654(3) 0.0639(8) Uani 1 1 d . . . . .
H17 H 0.355536 0.681095 0.536357 0.077 Uiso 1 1 calc R U . . .
C18 C 0.2209(2) 0.6684(2) 0.4885(4) 0.0896(12) Uani 1 1 d . . . . .
H18 H 0.202218 0.660442 0.575420 0.108 Uiso 1 1 calc R U . . .
C19 C 0.1583(2) 0.66714(19) 0.3856(4) 0.0886(11) Uani 1 1 d . . . . .
H19 H 0.096704 0.658482 0.402057 0.106 Uiso 1 1 calc R U . . .
C20 C 0.1851(2) 0.67848(19) 0.2578(4) 0.0843(10) Uani 1 1 d . . . . .
H20 H 0.141982 0.676169 0.187062 0.101 Uiso 1 1 calc R U . . .
C21 C 0.27602(18) 0.69342(15) 0.2326(3) 0.0616(7) Uani 1 1 d . . . . .
H21 H 0.293794 0.702044 0.145412 0.074 Uiso 1 1 calc R U . . .
C22 C 0.71842(17) 0.59701(11) 0.5154(2) 0.0447(5) Uani 1 1 d . . . . .
C23 C 0.80109(16) 0.57385(11) 0.4429(2) 0.0433(5) Uani 1 1 d . . . . .
C24 C 0.84443(18) 0.61553(13) 0.3541(3) 0.0527(6) Uani 1 1 d . . . . .
H24 H 0.822147 0.658884 0.339195 0.063 Uiso 1 1 calc R U . . .
C25 C 0.92076(19) 0.59350(17) 0.2871(3) 0.0680(8) Uani 1 1 d . . . . .
H25 H 0.950103 0.622104 0.228115 0.082 Uiso 1 1 calc R U . . .
C26 C 0.9531(2) 0.52908(19) 0.3079(3) 0.0785(10) Uani 1 1 d . . . . .
H26 H 1.004006 0.513898 0.262209 0.094 Uiso 1 1 calc R U . . .
C27 C 0.9105(2) 0.48746(17) 0.3957(4) 0.0767(9) Uani 1 1 d . . . . .
H27 H 0.932668 0.443983 0.409494 0.092 Uiso 1 1 calc R U . . .
C28 C 0.8353(2) 0.50913(13) 0.4636(3) 0.0610(7) Uani 1 1 d . . . . .
H28 H 0.807107 0.480473 0.523731 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O1 2.5567(14) . ?
Pr1 O2 2.3781(16) . ?
Pr1 O3 2.4395(15) 4_575 ?
Pr1 O4 2.3531(15) . ?
Pr1 O5 2.4203(16) 4_576 ?
Pr1 O6 2.4085(15) . ?
Pr1 O8 2.5775(17) . ?
Pr1 N1 2.6887(17) . ?
O1 C1 1.249(2) . ?
O2 C8 1.252(2) . ?
O3 C8 1.251(2) . ?
O4 C15 1.255(3) . ?
O5 C15 1.250(3) . ?
O6 C22 1.262(3) . ?
O7 C22 1.238(3) . ?
O8 H8A 0.839(10) . ?
O8 H8B 0.837(10) . ?
O9A H9AA 0.8521 . ?
O9A H9AB 0.8514 . ?
O9B H9BA 0.8514 . ?
O9B H9BB 0.8492 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 N2 1.413(2) . ?
N2 H2 0.8600 . ?
N2 C1 1.320(3) . ?
C1 C2 1.488(3) . ?
C2 C3 1.379(3) . ?
C2 C7 1.369(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.345(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.495(3) . ?
C9 C10 1.379(3) . ?
C9 C14 1.382(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.359(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.491(3) . ?
C16 C17 1.380(3) . ?
C16 C21 1.376(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.350(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.363(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.493(3) . ?
C23 C24 1.378(3) . ?
C23 C28 1.391(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.366(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(4) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pr1 O8 136.43(6) . . ?
O1 Pr1 N1 60.09(5) . . ?
O2 Pr1 O1 131.71(5) . . ?
O2 Pr1 O3 86.11(6) . 4_575 ?
O2 Pr1 O5 96.49(6) . 4_576 ?
O2 Pr1 O6 82.93(6) . . ?
O2 Pr1 O8 74.82(6) . . ?
O2 Pr1 N1 71.64(5) . . ?
O3 Pr1 O1 77.50(5) 4_575 . ?
O3 Pr1 O8 145.33(6) 4_575 . ?
O3 Pr1 N1 70.65(5) 4_575 . ?
O4 Pr1 O1 74.78(5) . . ?
O4 Pr1 O2 152.90(6) . . ?
O4 Pr1 O3 108.56(5) . 4_575 ?
O4 Pr1 O5 86.28(6) . 4_576 ?
O4 Pr1 O6 78.72(6) . . ?
O4 Pr1 O8 80.71(6) . . ?
O4 Pr1 N1 134.19(6) . . ?
O5 Pr1 O1 71.89(5) 4_576 . ?
O5 Pr1 O3 140.99(5) 4_576 4_575 ?
O5 Pr1 O8 71.07(6) 4_576 . ?
O5 Pr1 N1 73.34(6) 4_576 . ?
O6 Pr1 O1 134.39(5) . . ?
O6 Pr1 O3 76.69(5) . 4_575 ?
O6 Pr1 O5 142.31(6) . 4_576 ?
O6 Pr1 O8 72.49(6) . . ?
O6 Pr1 N1 139.42(6) . . ?
O8 Pr1 N1 127.01(6) . . ?
C1 O1 Pr1 117.81(13) . . ?
C8 O2 Pr1 162.18(14) . . ?
C8 O3 Pr1 123.91(13) . 4_576 ?
C15 O4 Pr1 149.37(15) . . ?
C15 O5 Pr1 137.29(15) . 4_575 ?
C22 O6 Pr1 141.85(15) . . ?
Pr1 O8 H8A 100(2) . . ?
Pr1 O8 H8B 113(2) . . ?
H8A O8 H8B 114(3) . . ?
H9AA O9A H9AB 104.2 . . ?
H9BA O9B H9BB 104.6 . . ?
Pr1 N1 H1A 109.6 . . ?
Pr1 N1 H1B 109.6 . . ?
H1A N1 H1B 108.1 . . ?
N2 N1 Pr1 110.34(12) . . ?
N2 N1 H1A 109.6 . . ?
N2 N1 H1B 109.6 . . ?
N1 N2 H2 121.2 . . ?
C1 N2 N1 117.59(17) . . ?
C1 N2 H2 121.2 . . ?
O1 C1 N2 121.2(2) . . ?
O1 C1 C2 120.4(2) . . ?
N2 C1 C2 118.41(19) . . ?
C3 C2 C1 123.1(2) . . ?
C7 C2 C1 118.3(2) . . ?
C7 C2 C3 118.6(2) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.3(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O2 C8 C9 118.79(19) . . ?
O3 C8 O2 123.3(2) . . ?
O3 C8 C9 117.87(19) . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 C14 119.3(2) . . ?
C14 C9 C8 119.5(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
O4 C15 C16 118.49(19) . . ?
O5 C15 O4 123.3(2) . . ?
O5 C15 C16 118.2(2) . . ?
C17 C16 C15 120.0(2) . . ?
C21 C16 C15 120.7(2) . . ?
C21 C16 C17 119.3(2) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 119.7(3) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
O6 C22 C23 117.0(2) . . ?
O7 C22 O6 123.4(2) . . ?
O7 C22 C23 119.5(2) . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 C28 118.8(2) . . ?
C28 C23 C22 120.1(2) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.7(3) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.1(3) . . ?
C27 C28 H28 119.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8A O7 0.839(10) 1.830(12) 2.658(3) 168(3) . yes
O8 H8B O1 0.837(10) 2.085(10) 2.922(2) 178(3) 4_576 yes
O9A H9AA O7 0.85 2.30 3.026(12) 143.7 2_656 yes
O9A H9AB O9A 0.85 2.35 2.90(2) 123.2 3_677 yes
O9B H9BA O8 0.85 2.16 2.990(3) 164.5 2_656 yes
O9B H9BB O7 0.85 2.38 3.117(4) 145.6 4_576 yes
N1 H1A O4 0.89 2.56 3.086(2) 118.9 4_576 yes
N1 H1A O6 0.89 2.25 3.108(2) 160.6 4_576 yes
N2 H2 O9A 0.86 2.14 2.821(12) 135.3 . yes
N2 H2 O9B 0.86 2.10 2.879(3) 151.2 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pr1 O1 C1 N2 32.9(3) . . . . ?
Pr1 O1 C1 C2 -145.27(16) . . . . ?
Pr1 O2 C8 O3 -98.0(5) . . . . ?
Pr1 O2 C8 C9 83.9(5) . . . . ?
Pr1 O3 C8 O2 -24.3(3) 4_576 . . . ?
Pr1 O3 C8 C9 153.77(13) 4_576 . . . ?
Pr1 O4 C15 O5 75.9(3) . . . . ?
Pr1 O4 C15 C16 -105.2(3) . . . . ?
Pr1 O5 C15 O4 11.3(3) 4_575 . . . ?
Pr1 O5 C15 C16 -167.57(15) 4_575 . . . ?
Pr1 O6 C22 O7 22.8(4) . . . . ?
Pr1 O6 C22 C23 -158.87(17) . . . . ?
Pr1 N1 N2 C1 -23.7(2) . . . . ?
O1 C1 C2 C3 171.4(2) . . . . ?
O1 C1 C2 C7 -6.3(3) . . . . ?
O2 C8 C9 C10 5.4(3) . . . . ?
O2 C8 C9 C14 -177.0(2) . . . . ?
O3 C8 C9 C10 -172.8(2) . . . . ?
O3 C8 C9 C14 4.8(3) . . . . ?
O4 C15 C16 C17 12.4(3) . . . . ?
O4 C15 C16 C21 -167.4(2) . . . . ?
O5 C15 C16 C17 -168.6(2) . . . . ?
O5 C15 C16 C21 11.6(3) . . . . ?
O6 C22 C23 C24 2.6(3) . . . . ?
O6 C22 C23 C28 -177.0(2) . . . . ?
O7 C22 C23 C24 -179.0(3) . . . . ?
O7 C22 C23 C28 1.4(4) . . . . ?
N1 N2 C1 O1 -4.0(3) . . . . ?
N1 N2 C1 C2 174.23(18) . . . . ?
N2 C1 C2 C3 -6.8(4) . . . . ?
N2 C1 C2 C7 175.5(2) . . . . ?
C1 C2 C3 C4 -177.5(3) . . . . ?
C1 C2 C7 C6 178.3(3) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C2 C7 C6 0.5(5) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C7 1.3(6) . . . . ?
C5 C6 C7 C2 -1.3(6) . . . . ?
C7 C2 C3 C4 0.2(5) . . . . ?
C8 C9 C10 C11 175.8(2) . . . . ?
C8 C9 C14 C13 -176.6(3) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C10 C9 C14 C13 1.0(4) . . . . ?
C10 C11 C12 C13 1.0(6) . . . . ?
C11 C12 C13 C14 -1.7(6) . . . . ?
C12 C13 C14 C9 0.7(5) . . . . ?
C14 C9 C10 C11 -1.7(4) . . . . ?
C15 C16 C17 C18 177.7(3) . . . . ?
C15 C16 C21 C20 -179.3(3) . . . . ?
C16 C17 C18 C19 1.9(5) . . . . ?
C17 C16 C21 C20 0.9(4) . . . . ?
C17 C18 C19 C20 0.3(6) . . . . ?
C18 C19 C20 C21 -1.9(6) . . . . ?
C19 C20 C21 C16 1.3(5) . . . . ?
C21 C16 C17 C18 -2.5(4) . . . . ?
C22 C23 C24 C25 -179.7(2) . . . . ?
C22 C23 C28 C27 179.1(2) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C23 C28 C27 -0.5(4) . . . . ?
C24 C25 C26 C27 -0.7(5) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C26 C27 C28 C23 0.5(5) . . . . ?
C28 C23 C24 C25 -0.2(4) . . . . ?

_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_5dy
_database_code_depnum_ccdc_archive 'CCDC 2064164'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H32 Dy N9 O7, 3(N1 O3)'
_chemical_formula_sum            'C28 H32 Dy N12 O16'
_chemical_formula_weight         955.15
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.6473(7)
_cell_length_b                   15.3972(5)
_cell_length_c                   10.4290(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.2710(10)
_cell_angle_gamma                90
_cell_volume                     3894.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.298
_cell_measurement_theta_min      2.846
_shelx_estimated_absorpt_T_max   0.585
_shelx_estimated_absorpt_T_min   0.567
_exptl_absorpt_coefficient_mu    2.003
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0572 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.8776.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33482
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.381
_diffrn_reflns_theta_min         2.846
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3474
_reflns_number_total             3981
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.821
_refine_diff_density_min         -2.639
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         3981
_refine_ls_number_restraints     325
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.131
_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)+(0.0372P)²+13.5992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0925
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N4-H4 = N2-H2
 0.86 with sigma of 0.01
 N3-H3A = N3-H3B = N1-H1B = N1-H1A
 0.89 with sigma of 0.01
 N5-O3 \\sim N5-O5 \\sim N5-O4
 with sigma of 0.02
 O10-O11 \\sim O10-O9
 with sigma of 0.01
 O11-O9 \\sim O11-O10
 with sigma of 0.01
 N7-O9 \\sim N7-O10 \\sim N7-O11
 with sigma of 0.02
 O9-O10 \\sim O9-O11
 with sigma of 0.01
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 O6-O7 \\sim O6A-O7A
 with sigma of 0.04
 O8-N6 \\sim O8A-N6A
 with sigma of 0.02
 O6-O8 \\sim O6A-O8A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 O7-N6 \\sim O7A-N6A
 with sigma of 0.02
 O6-N6 \\sim O6A-N6A
 with sigma of 0.02
2. Restrained planarity
 O9, O10, O11, N7
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O8A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O9, O10, O11, N7
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6, O7, O8, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6A, O7A, O8A, N6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(C4A)=Sof(H4AA)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4A)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(N6A)=1-FVAR(2)
 Sof(O6)=Sof(O7)=Sof(O8)=Sof(N6)=FVAR(2)
 Fixed Sof: O3(0.5) O4(0.5) O5(0.5) O9(0.5) O10(0.5) O11(0.5) N5(0.5) N7(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3AA), C4(H4A), C4A(H4AA), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
;
_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
Dy1 Dy 0.500000 0.32122(2) 0.750000 0.05148(11) Uani 1 2 d S T P . .
O1 O 0.50823(12) 0.22612(19) 0.5792(3) 0.0550(7) Uani 1 1 d . . . . .
O2 O 0.41402(11) 0.24739(19) 0.6981(3) 0.0568(7) Uani 1 1 d . . . . .
O3 O 0.5048(2) 0.4782(3) 0.6929(5) 0.0462(12) Uani 0.5 1 d D . P A -1
O4 O 0.5131(3) 0.6171(3) 0.7077(6) 0.0572(14) Uani 0.5 1 d D . P A -1
O5 O 0.4969(2) 0.5426(4) 0.8729(5) 0.0520(13) Uani 0.5 1 d D . P A -1
O6 O 0.3642(10) 0.3513(6) 0.2298(14) 0.073(4) Uani 0.49(4) 1 d D U P B 1
O6A O 0.3410(11) 0.3679(13) 0.2507(13) 0.083(5) Uani 0.51(4) 1 d D U P B 2
O7 O 0.3574(10) 0.4754(12) 0.3165(15) 0.077(4) Uani 0.49(4) 1 d D U P B 1
O7A O 0.3526(10) 0.5014(15) 0.289(2) 0.090(5) Uani 0.51(4) 1 d D U P B 2
O8 O 0.3741(16) 0.4678(16) 0.123(2) 0.086(5) Uani 0.49(4) 1 d D U P B 1
O8A O 0.3730(12) 0.4511(12) 0.1122(17) 0.069(3) Uani 0.51(4) 1 d D U P B 2
O9 O 0.8094(5) 0.1877(8) 0.4674(15) 0.165(4) Uani 0.5 1 d D U P C -1
O10 O 0.7651(7) 0.3315(10) 0.490(3) 0.214(6) Uani 0.5 1 d D U P C -1
O11 O 0.7089(6) 0.1934(11) 0.476(3) 0.212(6) Uani 0.5 1 d D U P C -1
N1 N 0.56287(18) 0.3736(3) 0.5952(6) 0.0835(15) Uani 1 1 d D . . . .
H1A H 0.548(2) 0.415(3) 0.542(5) 0.10(2) Uiso 1 1 d D . . . .
H1B H 0.5930(14) 0.397(4) 0.642(5) 0.086(18) Uiso 1 1 d D . . . .
N2 N 0.57541(17) 0.3044(3) 0.5174(6) 0.0808(14) Uani 1 1 d D . . . .
H2 H 0.5947(19) 0.312(3) 0.458(4) 0.069(16) Uiso 1 1 d D . . . .
N3 N 0.43078(15) 0.3804(2) 0.5539(4) 0.0581(9) Uani 1 1 d D . . . .
H3A H 0.416(2) 0.4311(17) 0.571(5) 0.071(15) Uiso 1 1 d D . . . .
H3B H 0.445(2) 0.388(4) 0.482(3) 0.075(17) Uiso 1 1 d D . . . .
N4 N 0.38632(15) 0.3222(2) 0.5153(4) 0.0537(8) Uani 1 1 d D . . . .
H4 H 0.3635(17) 0.335(3) 0.445(3) 0.067(15) Uiso 1 1 d D . . . .
N5 N 0.496(4) 0.5475(4) 0.751(4) 0.041(7) Uani 0.5 1 d D . P A -1
N6 N 0.3651(11) 0.4319(8) 0.2229(16) 0.053(3) Uani 0.49(4) 1 d D U P B 1
N6A N 0.3568(11) 0.4412(10) 0.2177(15) 0.060(3) Uani 0.51(4) 1 d D U P B 2
N7 N 0.7601(6) 0.2377(9) 0.4642(17) 0.178(4) Uani 0.5 1 d D U P C -1
C1 C 0.54521(17) 0.2332(3) 0.5120(5) 0.0600(9) Uani 1 1 d D . . . .
C2 C 0.5570(15) 0.1566(8) 0.431(2) 0.071(3) Uani 0.53(2) 1 d D U P D 1
C2A C 0.5602(14) 0.1678(8) 0.427(2) 0.064(3) Uani 0.47(2) 1 d D U P D 2
C3 C 0.5422(7) 0.0732(8) 0.4639(14) 0.081(3) Uani 0.53(2) 1 d D U P D 1
H3 H 0.523449 0.066438 0.533042 0.097 Uiso 0.53(2) 1 calc R U P D 1
C3A C 0.5656(8) 0.0848(8) 0.4755(14) 0.076(3) Uani 0.47(2) 1 d D U P D 2
H3AA H 0.558019 0.071620 0.557473 0.091 Uiso 0.47(2) 1 calc R U P D 2
C4 C 0.5546(8) -0.0002(9) 0.3971(13) 0.095(4) Uani 0.53(2) 1 d D U P D 1
H4A H 0.546406 -0.055031 0.425728 0.113 Uiso 0.53(2) 1 calc R U P D 1
C4A C 0.5829(9) 0.0210(10) 0.3972(13) 0.090(4) Uani 0.47(2) 1 d D U P D 2
H4AA H 0.585978 -0.036584 0.424421 0.108 Uiso 0.47(2) 1 calc R U P D 2
C5 C 0.5786(7) 0.0077(13) 0.2904(14) 0.096(4) Uani 0.53(2) 1 d D U P D 1
H5 H 0.587688 -0.041459 0.246769 0.115 Uiso 0.53(2) 1 calc R U P D 1
C5A C 0.5952(7) 0.0447(12) 0.2805(13) 0.080(4) Uani 0.47(2) 1 d D U P D 2
H5A H 0.609632 0.003342 0.230948 0.096 Uiso 0.47(2) 1 calc R U P D 2
C6 C 0.5895(8) 0.0893(14) 0.2474(16) 0.102(4) Uani 0.53(2) 1 d D U P D 1
H6 H 0.603627 0.095691 0.171062 0.122 Uiso 0.53(2) 1 calc R U P D 1
C6A C 0.5871(7) 0.1280(12) 0.2328(14) 0.084(3) Uani 0.47(2) 1 d D U P D 2
H6A H 0.592458 0.140514 0.148712 0.100 Uiso 0.47(2) 1 calc R U P D 2
C7 C 0.5793(8) 0.1618(11) 0.3178(14) 0.090(4) Uani 0.53(2) 1 d D U P D 1
H7 H 0.587755 0.216298 0.288283 0.109 Uiso 0.53(2) 1 calc R U P D 1
C7A C 0.5713(7) 0.1915(10) 0.3075(13) 0.073(3) Uani 0.47(2) 1 d D U P D 2
H7A H 0.568064 0.248798 0.279086 0.087 Uiso 0.47(2) 1 calc R U P D 2
C8 C 0.38058(15) 0.2574(2) 0.5950(4) 0.0448(8) Uani 1 1 d . . . . .
C9 C 0.33327(15) 0.1972(3) 0.5589(4) 0.0486(9) Uani 1 1 d . . . . .
C10 C 0.3045(2) 0.1891(3) 0.4331(5) 0.0662(12) Uani 1 1 d . . . . .
H10 H 0.314108 0.222794 0.366594 0.079 Uiso 1 1 calc R U . . .
C11 C 0.2614(2) 0.1305(4) 0.4065(6) 0.0815(16) Uani 1 1 d . . . . .
H11 H 0.242421 0.124196 0.321638 0.098 Uiso 1 1 calc R U . . .
C12 C 0.2466(2) 0.0821(4) 0.5041(8) 0.0903(19) Uani 1 1 d . . . . .
H12 H 0.217479 0.043092 0.485387 0.108 Uiso 1 1 calc R U . . .
C13 C 0.2743(2) 0.0905(4) 0.6295(7) 0.0842(17) Uani 1 1 d . . . . .
H13 H 0.263851 0.057570 0.695755 0.101 Uiso 1 1 calc R U . . .
C14 C 0.31804(19) 0.1481(3) 0.6573(5) 0.0642(12) Uani 1 1 d . . . . .
H14 H 0.337107 0.153615 0.742286 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.343(3) . ?
Dy1 O1 2.343(3) 2_656 ?
Dy1 O2 2.381(3) . ?
Dy1 O2 2.381(3) 2_656 ?
Dy1 O3 2.497(5) . ?
Dy1 N1 2.559(5) . ?
Dy1 N1 2.559(5) 2_656 ?
Dy1 N3 2.585(4) 2_656 ?
Dy1 N3 2.585(4) . ?
O1 C1 1.249(5) . ?
O2 C8 1.242(5) . ?
O3 N5 1.267(15) . ?
O4 N5 1.27(3) . ?
O5 N5 1.27(2) . ?
O6 N6 1.244(11) . ?
O6A N6A 1.261(11) . ?
O7 N6 1.225(11) . ?
O7A N6A 1.207(11) . ?
O8 N6 1.237(12) . ?
O8A N6A 1.245(11) . ?
O9 N7 1.434(14) . ?
O10 N7 1.471(14) . ?
O11 N7 1.459(14) . ?
N1 H1A 0.887(10) . ?
N1 H1B 0.888(10) . ?
N1 N2 1.407(8) . ?
N2 H2 0.853(10) . ?
N2 C1 1.321(6) . ?
N3 H3A 0.889(10) . ?
N3 H3B 0.890(10) . ?
N3 N4 1.418(5) . ?
N4 H4 0.858(10) . ?
N4 C8 1.322(5) . ?
C1 C2 1.510(11) . ?
C1 C2A 1.430(11) . ?
C2 C3 1.394(14) . ?
C2 C7 1.389(13) . ?
C2A C3A 1.370(15) . ?
C2A C7A 1.377(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(13) . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.392(13) . ?
C4 H4A 0.9300 . ?
C4 C5 1.356(15) . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.356(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(17) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.376(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(15) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.350(15) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.484(5) . ?
C9 C10 1.381(7) . ?
C9 C14 1.380(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(7) . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1 102.63(14) . 2_656 ?
O1 Dy1 O2 71.35(10) . 2_656 ?
O1 Dy1 O2 73.91(10) . . ?
O1 Dy1 O2 71.35(10) 2_656 . ?
O1 Dy1 O2 73.91(10) 2_656 2_656 ?
O1 Dy1 O3 114.16(13) . . ?
O1 Dy1 O3 143.18(13) 2_656 . ?
O1 Dy1 N1 145.19(13) 2_656 . ?
O1 Dy1 N1 64.73(14) . . ?
O1 Dy1 N1 64.73(14) 2_656 2_656 ?
O1 Dy1 N1 145.19(13) . 2_656 ?
O1 Dy1 N3 133.45(10) . 2_656 ?
O1 Dy1 N3 75.70(12) 2_656 2_656 ?
O1 Dy1 N3 133.45(11) 2_656 . ?
O1 Dy1 N3 75.70(12) . . ?
O2 Dy1 O2 122.96(15) . 2_656 ?
O2 Dy1 O3 115.98(15) 2_656 . ?
O2 Dy1 O3 119.09(14) . . ?
O2 Dy1 N1 71.30(13) 2_656 . ?
O2 Dy1 N1 71.30(13) . 2_656 ?
O2 Dy1 N1 128.44(15) . . ?
O2 Dy1 N1 128.44(15) 2_656 2_656 ?
O2 Dy1 N3 63.46(10) . . ?
O2 Dy1 N3 63.46(10) 2_656 2_656 ?
O2 Dy1 N3 141.59(12) . 2_656 ?
O2 Dy1 N3 141.59(12) 2_656 . ?
O3 Dy1 N1 58.97(16) . . ?
O3 Dy1 N1 84.56(17) . 2_656 ?
O3 Dy1 N3 61.49(15) . . ?
O3 Dy1 N3 78.15(15) . 2_656 ?
N1 Dy1 N1 143.2(2) 2_656 . ?
N1 Dy1 N3 89.97(17) 2_656 . ?
N1 Dy1 N3 77.18(15) . . ?
N1 Dy1 N3 77.18(15) 2_656 2_656 ?
N1 Dy1 N3 89.97(17) . 2_656 ?
N3 Dy1 N3 138.70(17) . 2_656 ?
C1 O1 Dy1 122.9(3) . . ?
C8 O2 Dy1 124.3(2) . . ?
N5 O3 Dy1 132.9(7) . . ?
Dy1 N1 H1A 113(4) . . ?
Dy1 N1 H1B 109(4) . . ?
H1A N1 H1B 105(6) . . ?
N2 N1 Dy1 110.2(3) . . ?
N2 N1 H1A 107(4) . . ?
N2 N1 H1B 112(4) . . ?
N1 N2 H2 121(3) . . ?
C1 N2 N1 118.3(4) . . ?
C1 N2 H2 118(4) . . ?
Dy1 N3 H3A 113(3) . . ?
Dy1 N3 H3B 114(4) . . ?
H3A N3 H3B 107(5) . . ?
N4 N3 Dy1 111.7(2) . . ?
N4 N3 H3A 107(3) . . ?
N4 N3 H3B 104(4) . . ?
N3 N4 H4 117(3) . . ?
C8 N4 N3 117.6(4) . . ?
C8 N4 H4 125(3) . . ?
O3 N5 O5 117(2) . . ?
O4 N5 O3 116(3) . . ?
O4 N5 O5 118(3) . . ?
O7 N6 O6 119.5(11) . . ?
O7 N6 O8 120.3(13) . . ?
O8 N6 O6 120.2(13) . . ?
O7A N6A O6A 116.9(12) . . ?
O7A N6A O8A 122.1(13) . . ?
O8A N6A O6A 120.9(13) . . ?
O9 N7 O10 118.7(9) . . ?
O9 N7 O11 119.3(9) . . ?
O11 N7 O10 119.3(8) . . ?
O1 C1 N2 120.7(5) . . ?
O1 C1 C2 118.6(10) . . ?
O1 C1 C2A 125.4(10) . . ?
N2 C1 C2 120.6(11) . . ?
N2 C1 C2A 113.9(10) . . ?
C3 C2 C1 119.8(11) . . ?
C7 C2 C1 125.1(11) . . ?
C7 C2 C3 115.1(11) . . ?
C3A C2A C1 116.7(11) . . ?
C3A C2A C7A 123.8(10) . . ?
C7A C2A C1 119.3(11) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.3(11) . . ?
C4 C3 H3 118.8 . . ?
C2A C3A H3AA 121.2 . . ?
C2A C3A C4A 117.7(11) . . ?
C4A C3A H3AA 121.2 . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 C3 120.4(13) . . ?
C5 C4 H4A 119.8 . . ?
C3A C4A H4AA 120.8 . . ?
C5A C4A C3A 118.5(12) . . ?
C5A C4A H4AA 120.8 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(12) . . ?
C6 C5 H5 120.4 . . ?
C4A C5A H5A 118.9 . . ?
C4A C5A C6A 122.3(12) . . ?
C6A C5A H5A 118.9 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(12) . . ?
C7 C6 H6 120.0 . . ?
C5A C6A H6A 119.9 . . ?
C7A C6A C5A 120.3(12) . . ?
C7A C6A H6A 119.9 . . ?
C2 C7 H7 118.7 . . ?
C6 C7 C2 122.7(13) . . ?
C6 C7 H7 118.7 . . ?
C2A C7A H7A 121.4 . . ?
C6A C7A C2A 117.2(11) . . ?
C6A C7A H7A 121.4 . . ?
O2 C8 N4 120.6(3) . . ?
O2 C8 C9 120.8(4) . . ?
N4 C8 C9 118.6(4) . . ?
C10 C9 C8 123.0(4) . . ?
C14 C9 C8 117.3(4) . . ?
C14 C9 C10 119.7(4) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(5) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 120.0(5) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O5 0.887(10) 2.08(3) 2.888(8) 152(6) 6_565 yes
N1 H1B O7A 0.888(10) 2.10(3) 2.933(19) 155(5) 5_666 yes
N2 H2 O8A 0.853(10) 2.44(4) 3.028(19) 127(4) 2_655 yes
N3 H3A O8 0.889(10) 2.00(3) 2.88(2) 170(5) 6_566 yes
N3 H3B O5 0.890(10) 2.14(3) 2.953(7) 151(5) 6_565 yes
N4 H4 O6 0.858(10) 2.27(4) 2.963(15) 138(5) . yes
N4 H4 O6A 0.858(10) 2.07(3) 2.874(12) 155(5) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 N2 -13.0(6) . . . . ?
Dy1 O1 C1 C2 163.3(14) . . . . ?
Dy1 O1 C1 C2A 165.2(16) . . . . ?
Dy1 O2 C8 N4 -12.1(5) . . . . ?
Dy1 O2 C8 C9 168.1(3) . . . . ?
Dy1 O3 N5 O4 166(3) . . . . ?
Dy1 O3 N5 O5 19(12) . . . . ?
Dy1 N1 N2 C1 15.2(6) . . . . ?
Dy1 N3 N4 C8 12.3(5) . . . . ?
O1 C1 C2 C3 -22(3) . . . . ?
O1 C1 C2 C7 154(3) . . . . ?
O1 C1 C2A C3A -45(3) . . . . ?
O1 C1 C2A C7A 138.5(19) . . . . ?
O2 C8 C9 C10 -161.0(4) . . . . ?
O2 C8 C9 C14 19.2(6) . . . . ?
N1 N2 C1 O1 -3.4(7) . . . . ?
N1 N2 C1 C2 -179.6(14) . . . . ?
N1 N2 C1 C2A 178.2(14) . . . . ?
N2 C1 C2 C3 154(2) . . . . ?
N2 C1 C2 C7 -30(4) . . . . ?
N2 C1 C2A C3A 133(2) . . . . ?
N2 C1 C2A C7A -43(3) . . . . ?
N3 N4 C8 O2 -1.7(6) . . . . ?
N3 N4 C8 C9 178.0(4) . . . . ?
N4 C8 C9 C10 19.3(6) . . . . ?
N4 C8 C9 C14 -160.5(4) . . . . ?
C1 C2 C3 C4 -176.5(18) . . . . ?
C1 C2 C7 C6 180(2) . . . . ?
C1 C2A C3A C4A -177(2) . . . . ?
C1 C2A C7A C6A 178(2) . . . . ?
C2 C3 C4 C5 -4(3) . . . . ?
C2A C3A C4A C5A 2(3) . . . . ?
C3 C2 C7 C6 -4(4) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C3A C2A C7A C6A 2(4) . . . . ?
C3A C4A C5A C6A -5(2) . . . . ?
C4 C5 C6 C7 4(3) . . . . ?
C4A C5A C6A C7A 6(3) . . . . ?
C5 C6 C7 C2 -2(3) . . . . ?
C5A C6A C7A C2A -4(3) . . . . ?
C7 C2 C3 C4 7(4) . . . . ?
C7A C2A C3A C4A -1(4) . . . . ?
C8 C9 C10 C11 178.9(4) . . . . ?
C8 C9 C14 C13 -179.7(4) . . . . ?
C9 C10 C11 C12 1.2(8) . . . . ?
C10 C9 C14 C13 0.5(7) . . . . ?
C10 C11 C12 C13 -0.3(9) . . . . ?
C11 C12 C13 C14 -0.5(9) . . . . ?
C12 C13 C14 C9 0.4(8) . . . . ?
C14 C9 C10 C11 -1.2(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_9eu
_database_code_depnum_ccdc_archive 'CCDC 2064168'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 Eu N2 O8, H2 O'
_chemical_formula_sum            'C28 H27 Eu N2 O9'
_chemical_formula_weight         687.47
_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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4680(5)
_cell_length_b                   19.7315(6)
_cell_length_c                   9.9544(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.5680(10)
_cell_angle_gamma                90
_cell_volume                     2840.67(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9467
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.988
_cell_measurement_theta_min      2.908
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.570
_exptl_absorpt_coefficient_mu    2.263
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0843 before and 0.0464 after correction. The Ratio of minimum to maximum transmission is 0.7877. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            55097
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.907
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7261
_reflns_number_total             8665
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         8665
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+1.3417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O8-H8A = O8-H8B
 0.84 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
O9A \\sim O9B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Sof(O9B)=Sof(H9BA)=Sof(H9BB)=1-FVAR(1)
 Sof(O9A)=Sof(H9AA)=Sof(H9AB)=FVAR(1)
4.a Free rotating group:
 O9A(H9AA,H9AB), O9B(H9BA,H9BB)
4.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
_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
Eu1 Eu 0.59582(2) 0.74467(2) 0.57882(2) 0.02598(3) Uani 1 1 d . . . . .
O1 O 0.51375(10) 0.84439(7) 0.47756(12) 0.0378(3) Uani 1 1 d . . . . .
O2 O 0.69795(10) 0.73288(7) 0.76009(14) 0.0425(3) Uani 1 1 d . . . . .
O3 O 0.71637(9) 0.69685(7) 0.96886(13) 0.0398(3) Uani 1 1 d . . . . .
O4 O 0.50063(9) 0.70151(7) 0.41101(13) 0.0406(3) Uani 1 1 d . . . . .
O5 O 0.46221(10) 0.73545(7) 0.20528(14) 0.0417(3) Uani 1 1 d . . . . .
O6 O 0.68904(10) 0.65761(7) 0.48958(13) 0.0413(3) Uani 1 1 d . . . . .
O7 O 0.68032(14) 0.55993(9) 0.5963(2) 0.0797(6) Uani 1 1 d . . . . .
O8 O 0.54662(12) 0.63620(8) 0.68923(15) 0.0444(3) Uani 1 1 d D . . . .
H8A H 0.5910(13) 0.6105(12) 0.672(3) 0.068(9) Uiso 1 1 d D . . . .
H8B H 0.5415(19) 0.6410(14) 0.7718(11) 0.072(9) Uiso 1 1 d D . . . .
O9A O 0.4678(12) 0.9491(7) 0.9071(15) 0.083(5) Uani 0.153(4) 1 d G U P A 1
H9AA H 0.420895 0.970460 0.876384 0.125 Uiso 0.153(4) 1 d G U P A 1
H9AB H 0.510843 0.978247 0.908325 0.125 Uiso 0.153(4) 1 d G U P A 1
O9B O 0.5579(2) 1.00746(13) 0.8710(2) 0.0786(9) Uani 0.847(4) 1 d G U P A 2
H9BA H 0.539481 1.048038 0.876931 0.118 Uiso 0.847(4) 1 d G U P A 2
H9BB H 0.581685 0.998685 0.947881 0.118 Uiso 0.847(4) 1 d G U P A 2
N1 N 0.61814(11) 0.86332(8) 0.69349(15) 0.0344(3) Uani 1 1 d . . . . .
H1A H 0.623725 0.858003 0.782121 0.041 Uiso 1 1 calc R U . . .
H1B H 0.669868 0.882339 0.665131 0.041 Uiso 1 1 calc R U . . .
N2 N 0.54252(12) 0.90619(8) 0.66298(15) 0.0371(4) Uani 1 1 d . . . . .
H2 H 0.529889 0.940301 0.713029 0.044 Uiso 1 1 calc R U . . .
C1 C 0.49154(13) 0.89170(9) 0.55368(18) 0.0337(4) Uani 1 1 d . . . . .
C2 C 0.40608(14) 0.93173(10) 0.5261(2) 0.0397(4) Uani 1 1 d . . . . .
C3 C 0.37031(18) 0.97701(13) 0.6168(3) 0.0614(7) Uani 1 1 d . . . . .
H3 H 0.401592 0.985166 0.698031 0.074 Uiso 1 1 calc R U . . .
C4 C 0.2881(2) 1.01028(15) 0.5872(4) 0.0797(9) Uani 1 1 d . . . . .
H4 H 0.264395 1.040764 0.648619 0.096 Uiso 1 1 calc R U . . .
C5 C 0.2418(2) 0.99865(16) 0.4688(3) 0.0787(9) Uani 1 1 d . . . . .
H5 H 0.186314 1.020870 0.449867 0.094 Uiso 1 1 calc R U . . .
C6 C 0.2766(2) 0.95450(18) 0.3778(3) 0.0830(10) Uani 1 1 d . . . . .
H6 H 0.245417 0.947380 0.296033 0.100 Uiso 1 1 calc R U . . .
C7 C 0.35823(18) 0.92024(15) 0.4069(2) 0.0630(7) Uani 1 1 d . . . . .
H7 H 0.380869 0.889288 0.345458 0.076 Uiso 1 1 calc R U . . .
C8 C 0.74562(12) 0.70748(9) 0.85357(17) 0.0290(3) Uani 1 1 d . . . . .
C9 C 0.84474(12) 0.69056(9) 0.82840(18) 0.0326(4) Uani 1 1 d . . . . .
C10 C 0.88355(16) 0.70698(13) 0.7070(2) 0.0507(5) Uani 1 1 d . . . . .
H10 H 0.847198 0.725853 0.638201 0.061 Uiso 1 1 calc R U . . .
C11 C 0.9766(2) 0.69520(17) 0.6885(3) 0.0751(8) Uani 1 1 d . . . . .
H11 H 1.003038 0.706913 0.607545 0.090 Uiso 1 1 calc R U . . .
C12 C 1.02969(19) 0.66655(18) 0.7881(4) 0.0817(10) Uani 1 1 d . . . . .
H12 H 1.092268 0.659112 0.774905 0.098 Uiso 1 1 calc R U . . .
C13 C 0.99185(18) 0.64850(17) 0.9079(3) 0.0747(8) Uani 1 1 d . . . . .
H13 H 1.028313 0.628210 0.974971 0.090 Uiso 1 1 calc R U . . .
C14 C 0.89882(15) 0.66074(13) 0.9283(2) 0.0508(5) Uani 1 1 d . . . . .
H14 H 0.872868 0.648821 1.009401 0.061 Uiso 1 1 calc R U . . .
C15 C 0.44216(12) 0.71235(9) 0.31777(17) 0.0310(4) Uani 1 1 d . . . . .
C16 C 0.34310(13) 0.69564(10) 0.34169(19) 0.0355(4) Uani 1 1 d . . . . .
C17 C 0.31453(17) 0.68200(14) 0.4705(2) 0.0568(6) Uani 1 1 d . . . . .
H17 H 0.357195 0.681601 0.542081 0.068 Uiso 1 1 calc R U . . .
C18 C 0.2222(2) 0.66897(17) 0.4922(3) 0.0790(9) Uani 1 1 d . . . . .
H18 H 0.202775 0.661015 0.579044 0.095 Uiso 1 1 calc R U . . .
C19 C 0.15992(19) 0.66768(17) 0.3884(4) 0.0797(9) Uani 1 1 d . . . . .
H19 H 0.098016 0.658943 0.404351 0.096 Uiso 1 1 calc R U . . .
C20 C 0.18755(18) 0.67918(17) 0.2598(3) 0.0769(9) Uani 1 1 d . . . . .
H20 H 0.144748 0.677125 0.188444 0.092 Uiso 1 1 calc R U . . .
C21 C 0.27958(15) 0.69391(14) 0.2360(2) 0.0558(6) Uani 1 1 d . . . . .
H21 H 0.298276 0.702594 0.149072 0.067 Uiso 1 1 calc R U . . .
C22 C 0.71779(15) 0.59886(10) 0.5161(2) 0.0406(4) Uani 1 1 d . . . . .
C23 C 0.80122(14) 0.57490(10) 0.4432(2) 0.0399(4) Uani 1 1 d . . . . .
C24 C 0.84563(16) 0.61685(12) 0.3551(2) 0.0479(5) Uani 1 1 d . . . . .
H24 H 0.823822 0.660661 0.340769 0.057 Uiso 1 1 calc R U . . .
C25 C 0.92221(17) 0.59459(15) 0.2879(3) 0.0611(7) Uani 1 1 d . . . . .
H25 H 0.952305 0.623452 0.229536 0.073 Uiso 1 1 calc R U . . .
C26 C 0.95377(19) 0.52923(17) 0.3078(3) 0.0705(8) Uani 1 1 d . . . . .
H26 H 1.004718 0.513674 0.261898 0.085 Uiso 1 1 calc R U . . .
C27 C 0.9099(2) 0.48741(15) 0.3952(3) 0.0710(8) Uani 1 1 d . . . . .
H27 H 0.931550 0.443464 0.408538 0.085 Uiso 1 1 calc R U . . .
C28 C 0.83414(18) 0.50957(12) 0.4638(3) 0.0561(6) Uani 1 1 d . . . . .
H28 H 0.805196 0.480839 0.523609 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.4965(13) . ?
Eu1 O2 2.3124(13) . ?
Eu1 O3 2.3825(13) 4_575 ?
Eu1 O4 2.2992(13) . ?
Eu1 O5 2.3682(13) 4_576 ?
Eu1 O6 2.3717(13) . ?
Eu1 O8 2.5175(15) . ?
Eu1 H8A 2.81(2) . ?
Eu1 N1 2.6207(16) . ?
O1 C1 1.250(2) . ?
O2 C8 1.248(2) . ?
O3 C8 1.252(2) . ?
O4 C15 1.257(2) . ?
O5 C15 1.250(2) . ?
O6 C22 1.257(2) . ?
O7 C22 1.243(3) . ?
O8 H8A 0.839(10) . ?
O8 H8B 0.833(10) . ?
O9A H9AA 0.8492 . ?
O9A H9AB 0.8468 . ?
O9B H9BA 0.8465 . ?
O9B H9BB 0.8481 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 N2 1.409(2) . ?
N2 H2 0.8600 . ?
N2 C1 1.329(2) . ?
C1 C2 1.487(3) . ?
C2 C3 1.381(3) . ?
C2 C7 1.376(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.500(2) . ?
C9 C10 1.385(3) . ?
C9 C14 1.380(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.496(2) . ?
C16 C17 1.384(3) . ?
C16 C21 1.378(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.353(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.370(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.502(3) . ?
C23 C24 1.377(3) . ?
C23 C28 1.388(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(4) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O8 135.18(5) . . ?
O1 Eu1 H8A 149.4(5) . . ?
O1 Eu1 N1 61.53(4) . . ?
O2 Eu1 O1 132.92(5) . . ?
O2 Eu1 O3 86.96(5) . 4_575 ?
O2 Eu1 O5 96.62(5) . 4_576 ?
O2 Eu1 O6 82.05(5) . . ?
O2 Eu1 O8 75.88(5) . . ?
O2 Eu1 H8A 70.6(6) . . ?
O2 Eu1 N1 71.43(5) . . ?
O3 Eu1 O1 77.22(5) 4_575 . ?
O3 Eu1 O8 146.26(5) 4_575 . ?
O3 Eu1 H8A 129.4(3) 4_575 . ?
O3 Eu1 N1 71.60(5) 4_575 . ?
O4 Eu1 O1 74.32(5) . . ?
O4 Eu1 O2 152.49(5) . . ?
O4 Eu1 O3 106.08(5) . 4_575 ?
O4 Eu1 O5 88.06(5) . 4_576 ?
O4 Eu1 O6 78.17(5) . . ?
O4 Eu1 O8 80.30(5) . . ?
O4 Eu1 H8A 82.6(6) . . ?
O4 Eu1 N1 135.36(5) . . ?
O5 Eu1 O1 72.42(5) 4_576 . ?
O5 Eu1 O3 141.49(5) 4_576 4_575 ?
O5 Eu1 O6 143.12(5) 4_576 . ?
O5 Eu1 O8 70.37(5) 4_576 . ?
O5 Eu1 H8A 87.2(3) 4_576 . ?
O5 Eu1 N1 73.33(5) 4_576 . ?
O6 Eu1 O1 133.53(4) . . ?
O6 Eu1 O3 75.39(5) . 4_575 ?
O6 Eu1 O8 73.64(5) . . ?
O6 Eu1 H8A 57.4(4) . . ?
O6 Eu1 N1 138.21(5) . . ?
O8 Eu1 H8A 17.0(3) . . ?
O8 Eu1 N1 127.03(5) . . ?
N1 Eu1 H8A 134.6(6) . . ?
C1 O1 Eu1 118.11(11) . . ?
C8 O2 Eu1 161.89(13) . . ?
C8 O3 Eu1 127.60(12) . 4_576 ?
C15 O4 Eu1 148.34(13) . . ?
C15 O5 Eu1 138.51(13) . 4_575 ?
C22 O6 Eu1 141.03(13) . . ?
Eu1 O8 H8A 101.6(19) . . ?
Eu1 O8 H8B 111.7(19) . . ?
H8A O8 H8B 111(3) . . ?
H9AA O9A H9AB 104.4 . . ?
H9BA O9B H9BB 104.5 . . ?
Eu1 N1 H1A 109.5 . . ?
Eu1 N1 H1B 109.5 . . ?
H1A N1 H1B 108.0 . . ?
N2 N1 Eu1 110.89(11) . . ?
N2 N1 H1A 109.5 . . ?
N2 N1 H1B 109.5 . . ?
N1 N2 H2 121.4 . . ?
C1 N2 N1 117.23(15) . . ?
C1 N2 H2 121.4 . . ?
O1 C1 N2 120.73(17) . . ?
O1 C1 C2 120.73(17) . . ?
N2 C1 C2 118.52(17) . . ?
C3 C2 C1 123.2(2) . . ?
C7 C2 C1 117.92(19) . . ?
C7 C2 C3 118.8(2) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O2 C8 O3 123.86(17) . . ?
O2 C8 C9 118.44(16) . . ?
O3 C8 C9 117.68(16) . . ?
C10 C9 C8 120.40(18) . . ?
C14 C9 C8 120.02(17) . . ?
C14 C9 C10 119.54(19) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 120.1(2) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
O4 C15 C16 118.25(16) . . ?
O5 C15 O4 123.73(17) . . ?
O5 C15 C16 118.01(17) . . ?
C17 C16 C15 120.13(18) . . ?
C21 C16 C15 120.38(18) . . ?
C21 C16 C17 119.5(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 119.9(2) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
O6 C22 C23 117.03(18) . . ?
O7 C22 O6 123.9(2) . . ?
O7 C22 C23 119.10(18) . . ?
C24 C23 C22 120.90(18) . . ?
C24 C23 C28 119.2(2) . . ?
C28 C23 C22 119.9(2) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.7(3) . . ?
C27 C28 H28 120.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8A O7 0.839(10) 1.814(12) 2.638(2) 167(3) . yes
O8 H8B O1 0.833(10) 2.118(10) 2.9471(19) 174(3) 4_576 yes
O9A H9AA O7 0.85 2.31 3.062(15) 147.0 2_656 yes
O9A H9AB O9A 0.85 2.34 2.87(3) 120.5 3_677 yes
O9B H9BA O8 0.85 2.23 3.009(3) 153.2 2_656 yes
O9B H9BB O7 0.85 2.33 3.117(4) 154.0 4_576 yes
N1 H1A O4 0.89 2.51 3.069(2) 121.0 4_576 yes
N1 H1A O6 0.89 2.27 3.122(2) 160.5 4_576 yes
N2 H2 O9A 0.86 2.16 2.817(14) 133.0 . yes
N2 H2 O9B 0.86 2.09 2.882(3) 153.3 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 N2 31.1(2) . . . . ?
Eu1 O1 C1 C2 -147.12(14) . . . . ?
Eu1 O2 C8 O3 -85.1(4) . . . . ?
Eu1 O2 C8 C9 96.9(4) . . . . ?
Eu1 O3 C8 O2 -26.6(3) 4_576 . . . ?
Eu1 O3 C8 C9 151.45(12) 4_576 . . . ?
Eu1 O4 C15 O5 75.9(3) . . . . ?
Eu1 O4 C15 C16 -105.1(2) . . . . ?
Eu1 O5 C15 O4 12.4(3) 4_575 . . . ?
Eu1 O5 C15 C16 -166.54(13) 4_575 . . . ?
Eu1 O6 C22 O7 20.7(4) . . . . ?
Eu1 O6 C22 C23 -160.66(15) . . . . ?
Eu1 N1 N2 C1 -21.87(19) . . . . ?
O1 C1 C2 C3 169.4(2) . . . . ?
O1 C1 C2 C7 -7.2(3) . . . . ?
O2 C8 C9 C10 4.2(3) . . . . ?
O2 C8 C9 C14 -178.25(19) . . . . ?
O3 C8 C9 C10 -173.96(19) . . . . ?
O3 C8 C9 C14 3.6(3) . . . . ?
O4 C15 C16 C17 12.9(3) . . . . ?
O4 C15 C16 C21 -167.3(2) . . . . ?
O5 C15 C16 C17 -168.1(2) . . . . ?
O5 C15 C16 C21 11.7(3) . . . . ?
O6 C22 C23 C24 2.3(3) . . . . ?
O6 C22 C23 C28 -177.4(2) . . . . ?
O7 C22 C23 C24 -178.9(2) . . . . ?
O7 C22 C23 C28 1.4(3) . . . . ?
N1 N2 C1 O1 -4.2(3) . . . . ?
N1 N2 C1 C2 174.08(16) . . . . ?
N2 C1 C2 C3 -8.9(3) . . . . ?
N2 C1 C2 C7 174.5(2) . . . . ?
C1 C2 C3 C4 -177.0(3) . . . . ?
C1 C2 C7 C6 177.9(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C2 C7 C6 1.1(4) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C4 C5 C6 C7 1.4(6) . . . . ?
C5 C6 C7 C2 -1.7(5) . . . . ?
C7 C2 C3 C4 -0.4(4) . . . . ?
C8 C9 C10 C11 175.7(2) . . . . ?
C8 C9 C14 C13 -176.4(2) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C10 C9 C14 C13 1.2(4) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C12 C13 C14 C9 0.3(4) . . . . ?
C14 C9 C10 C11 -1.9(4) . . . . ?
C15 C16 C17 C18 177.7(2) . . . . ?
C15 C16 C21 C20 -179.2(2) . . . . ?
C16 C17 C18 C19 1.7(5) . . . . ?
C17 C16 C21 C20 0.6(4) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C21 -1.6(5) . . . . ?
C19 C20 C21 C16 1.2(5) . . . . ?
C21 C16 C17 C18 -2.1(4) . . . . ?
C22 C23 C24 C25 -179.8(2) . . . . ?
C22 C23 C28 C27 179.1(2) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C24 C23 C28 C27 -0.6(4) . . . . ?
C24 C25 C26 C27 -0.9(4) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C27 C28 C23 0.6(4) . . . . ?
C28 C23 C24 C25 -0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3gd
_database_code_depnum_ccdc_archive 'CCDC 2064162'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H32 Gd N9 O7, 3(N O3)'
_chemical_formula_sum            'C28 H32 Gd N12 O16'
_chemical_formula_weight         949.90
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.6998(8)
_cell_length_b                   15.3676(5)
_cell_length_c                   10.4550(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.1530(10)
_cell_angle_gamma                90
_cell_volume                     3906.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.383
_cell_measurement_theta_min      3.136
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.674
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0742 before and 0.0492 after correction. The Ratio of minimum to maximum transmission is 0.8350. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            77093
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         3.200
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            ?
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3750
_reflns_number_total             4500
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.856
_refine_diff_density_min         -2.498
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     325
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.136
_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)+(0.0419P)²+9.7077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N4-H4 = N2-H2
 0.86 with sigma of 0.01
 N3-H3A = N3-H3B = N1-H1B = N1-H1A
 0.89 with sigma of 0.01
 N5-O3 \\sim N5-O5 \\sim N5-O4
 with sigma of 0.02
 O10-O11 \\sim O10-O9
 with sigma of 0.01
 O11-O9 \\sim O11-O10
 with sigma of 0.01
 N7-O9 \\sim N7-O10 \\sim N7-O11
 with sigma of 0.02
 O9-O10 \\sim O9-O11
 with sigma of 0.01
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 O6-O7 \\sim O6A-O7A
 with sigma of 0.04
 O8-N6 \\sim O8A-N6A
 with sigma of 0.02
 O6-O8 \\sim O6A-O8A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 O7-N6 \\sim O7A-N6A
 with sigma of 0.02
 O6-N6 \\sim O6A-N6A
 with sigma of 0.02
2. Restrained planarity
 O9, O10, O11, N7
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O8A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O9, O10, O11, N7
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6, O7, O8, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O6A, O7A, O8A, N6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(C4A)=Sof(H4AA)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4A)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(N6A)=1-FVAR(2)
 Sof(O6)=Sof(O7)=Sof(O8)=Sof(N6)=FVAR(2)
 Fixed Sof: O3(0.5) O4(0.5) O5(0.5) O9(0.5) O10(0.5) O11(0.5) N5(0.5) N7(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3AA), C4(H4A), C4A(H4AA), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
;
_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
Gd1 Gd 0.500000 0.32121(2) 0.750000 0.05106(10) Uani 1 2 d S T P . .
O1 O 0.50893(10) 0.22499(17) 0.5779(3) 0.0553(6) Uani 1 1 d . . . . .
O2 O 0.41319(10) 0.24728(17) 0.6967(3) 0.0574(6) Uani 1 1 d . . . . .
O3 O 0.5052(2) 0.4790(3) 0.6921(4) 0.0477(10) Uani 0.5 1 d D . P A -1
O4 O 0.5129(2) 0.6181(3) 0.7084(5) 0.0603(13) Uani 0.5 1 d D . P A -1
O5 O 0.4968(2) 0.5424(3) 0.8722(5) 0.0524(11) Uani 0.5 1 d D . P A -1
O6 O 0.3647(9) 0.3507(6) 0.2293(14) 0.071(3) Uani 0.44(4) 1 d D U P B 1
O6A O 0.3422(10) 0.3675(12) 0.2488(12) 0.089(4) Uani 0.56(4) 1 d D U P B 2
O7 O 0.3562(9) 0.4762(10) 0.3115(15) 0.071(4) Uani 0.44(4) 1 d D U P B 1
O7A O 0.3538(10) 0.5013(14) 0.2951(19) 0.110(5) Uani 0.56(4) 1 d D U P B 2
O8 O 0.3784(12) 0.4564(13) 0.1189(19) 0.066(4) Uani 0.44(4) 1 d D U P B 1
O8A O 0.3683(12) 0.4605(13) 0.1159(18) 0.088(4) Uani 0.56(4) 1 d D U P B 2
O9 O 0.8090(5) 0.1888(8) 0.4687(14) 0.166(4) Uani 0.5 1 d D U P C -1
O10 O 0.7628(6) 0.3305(9) 0.486(3) 0.221(6) Uani 0.5 1 d D U P C -1
O11 O 0.7095(6) 0.1906(9) 0.479(2) 0.208(6) Uani 0.5 1 d D U P C -1
N1 N 0.56348(16) 0.3731(3) 0.5924(6) 0.0821(13) Uani 1 1 d D . . . .
H1A H 0.5496(19) 0.414(2) 0.536(4) 0.079(15) Uiso 1 1 d D . . . .
H1B H 0.5944(13) 0.395(3) 0.636(4) 0.090(17) Uiso 1 1 d D . . . .
N2 N 0.57572(15) 0.3034(3) 0.5145(5) 0.0805(12) Uani 1 1 d D . . . .
H2 H 0.597(2) 0.312(4) 0.459(5) 0.10(2) Uiso 1 1 d D . . . .
N3 N 0.43010(13) 0.3803(2) 0.5517(4) 0.0572(8) Uani 1 1 d D . . . .
H3A H 0.4148(18) 0.4308(16) 0.567(4) 0.070(13) Uiso 1 1 d D . . . .
H3B H 0.4455(17) 0.390(3) 0.482(3) 0.070(14) Uiso 1 1 d D . . . .
N4 N 0.38583(13) 0.32195(19) 0.5142(3) 0.0533(7) Uani 1 1 d D . . . .
H4 H 0.3641(15) 0.333(3) 0.443(2) 0.060(12) Uiso 1 1 d D . . . .
N5 N 0.4939(13) 0.5481(3) 0.7492(16) 0.037(4) Uani 0.5 1 d D . P A -1
N6 N 0.3645(9) 0.4318(7) 0.2204(15) 0.044(3) Uani 0.44(4) 1 d D U P B 1
N6A N 0.3569(9) 0.4422(10) 0.2219(15) 0.067(3) Uani 0.56(4) 1 d D U P B 2
N7 N 0.7592(5) 0.2372(9) 0.4628(16) 0.179(4) Uani 0.5 1 d D U P C -1
C1 C 0.54567(15) 0.2321(3) 0.5110(4) 0.0597(8) Uani 1 1 d D . . . .
C2 C 0.5576(13) 0.1550(8) 0.4299(17) 0.071(3) Uani 0.54(2) 1 d D U P D 1
C2A C 0.5605(14) 0.1670(8) 0.426(2) 0.064(3) Uani 0.46(2) 1 d D U P D 2
C3 C 0.5425(6) 0.0715(7) 0.4620(12) 0.082(3) Uani 0.54(2) 1 d D U P D 1
H3 H 0.523266 0.064883 0.530328 0.098 Uiso 0.54(2) 1 calc R U P D 1
C3A C 0.5660(7) 0.0834(8) 0.4729(13) 0.075(3) Uani 0.46(2) 1 d D U P D 2
H3AA H 0.558573 0.070057 0.554855 0.090 Uiso 0.46(2) 1 calc R U P D 2
C4 C 0.5549(7) -0.0018(8) 0.3965(12) 0.095(3) Uani 0.54(2) 1 d D U P D 1
H4A H 0.546624 -0.056667 0.425409 0.114 Uiso 0.54(2) 1 calc R U P D 1
C4A C 0.5826(8) 0.0196(9) 0.3957(12) 0.090(4) Uani 0.46(2) 1 d D U P D 2
H4AA H 0.585272 -0.037977 0.423316 0.108 Uiso 0.46(2) 1 calc R U P D 2
C5 C 0.5790(6) 0.0058(12) 0.2903(13) 0.099(3) Uani 0.54(2) 1 d D U P D 1
H5 H 0.587771 -0.043631 0.246875 0.118 Uiso 0.54(2) 1 calc R U P D 1
C5A C 0.5951(7) 0.0422(12) 0.2788(13) 0.084(4) Uani 0.46(2) 1 d D U P D 2
H5A H 0.609367 0.000512 0.229545 0.101 Uiso 0.46(2) 1 calc R U P D 2
C6 C 0.5903(7) 0.0872(13) 0.2473(15) 0.105(4) Uani 0.54(2) 1 d D U P D 1
H6 H 0.605181 0.093029 0.172089 0.126 Uiso 0.54(2) 1 calc R U P D 1
C6A C 0.5870(6) 0.1259(11) 0.2317(13) 0.084(3) Uani 0.46(2) 1 d D U P D 2
H6A H 0.592048 0.138294 0.147547 0.100 Uiso 0.46(2) 1 calc R U P D 2
C7 C 0.5795(7) 0.1610(10) 0.3160(13) 0.091(3) Uani 0.54(2) 1 d D U P D 1
H7 H 0.587038 0.215563 0.285039 0.110 Uiso 0.54(2) 1 calc R U P D 1
C7A C 0.5717(7) 0.1903(9) 0.3064(13) 0.073(3) Uani 0.46(2) 1 d D U P D 2
H7A H 0.568982 0.247769 0.278042 0.088 Uiso 0.46(2) 1 calc R U P D 2
C8 C 0.38004(13) 0.2572(2) 0.5936(3) 0.0454(7) Uani 1 1 d . . . . .
C9 C 0.33272(14) 0.1972(2) 0.5579(4) 0.0489(8) Uani 1 1 d . . . . .
C10 C 0.30415(18) 0.1887(3) 0.4326(5) 0.0665(11) Uani 1 1 d . . . . .
H10 H 0.313787 0.222099 0.365905 0.080 Uiso 1 1 calc R U . . .
C11 C 0.2611(2) 0.1300(4) 0.4067(6) 0.0837(15) Uani 1 1 d . . . . .
H11 H 0.242042 0.123643 0.322186 0.100 Uiso 1 1 calc R U . . .
C12 C 0.2463(2) 0.0817(3) 0.5041(7) 0.0908(17) Uani 1 1 d . . . . .
H12 H 0.217379 0.042418 0.485641 0.109 Uiso 1 1 calc R U . . .
C13 C 0.2738(2) 0.0904(3) 0.6287(6) 0.0849(15) Uani 1 1 d . . . . .
H13 H 0.263314 0.057657 0.695008 0.102 Uiso 1 1 calc R U . . .
C14 C 0.31744(17) 0.1484(3) 0.6563(5) 0.0654(10) Uani 1 1 d . . . . .
H14 H 0.336331 0.154252 0.741023 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.369(3) . ?
Gd1 O1 2.369(3) 2_656 ?
Gd1 O2 2.404(2) 2_656 ?
Gd1 O2 2.404(2) . ?
Gd1 O3 2.508(5) . ?
Gd1 N1 2.592(4) . ?
Gd1 N1 2.592(4) 2_656 ?
Gd1 N3 2.615(3) . ?
Gd1 N3 2.615(3) 2_656 ?
O1 C1 1.244(5) . ?
O2 C8 1.243(4) . ?
O3 N5 1.274(9) . ?
O4 N5 1.277(12) . ?
O5 N5 1.278(14) . ?
O6 N6 1.249(10) . ?
O6A N6A 1.251(10) . ?
O7 N6 1.217(10) . ?
O7A N6A 1.199(10) . ?
O8 N6 1.231(10) . ?
O8A N6A 1.223(10) . ?
O9 N7 1.428(13) . ?
O10 N7 1.456(14) . ?
O11 N7 1.457(14) . ?
N1 H1A 0.887(10) . ?
N1 H1B 0.888(10) . ?
N1 N2 1.410(7) . ?
N2 H2 0.856(10) . ?
N2 C1 1.320(6) . ?
N3 H3A 0.889(10) . ?
N3 H3B 0.889(10) . ?
N3 N4 1.414(4) . ?
N4 H4 0.855(10) . ?
N4 C8 1.320(5) . ?
C1 C2 1.516(10) . ?
C1 C2A 1.428(11) . ?
C2 C3 1.395(13) . ?
C2 C7 1.395(12) . ?
C2A C3A 1.373(14) . ?
C2A C7A 1.376(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(12) . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.376(13) . ?
C4 H4A 0.9300 . ?
C4 C5 1.354(14) . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.358(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(16) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.379(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(14) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.354(14) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.484(4) . ?
C9 C10 1.381(6) . ?
C9 C14 1.379(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(6) . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O1 102.77(12) . 2_656 ?
O1 Gd1 O2 71.48(9) . 2_656 ?
O1 Gd1 O2 74.19(9) 2_656 2_656 ?
O1 Gd1 O2 74.19(9) . . ?
O1 Gd1 O2 71.49(9) 2_656 . ?
O1 Gd1 O3 113.85(12) . . ?
O1 Gd1 O3 143.36(12) 2_656 . ?
O1 Gd1 N1 64.00(12) . . ?
O1 Gd1 N1 145.34(11) 2_656 . ?
O1 Gd1 N1 145.34(11) . 2_656 ?
O1 Gd1 N1 64.00(12) 2_656 2_656 ?
O1 Gd1 N3 75.60(11) . . ?
O1 Gd1 N3 132.98(9) . 2_656 ?
O1 Gd1 N3 132.98(9) 2_656 . ?
O1 Gd1 N3 75.60(11) 2_656 2_656 ?
O2 Gd1 O2 123.59(13) 2_656 . ?
O2 Gd1 O3 118.85(13) . . ?
O2 Gd1 O3 115.56(13) 2_656 . ?
O2 Gd1 N1 127.80(13) . . ?
O2 Gd1 N1 127.80(13) 2_656 2_656 ?
O2 Gd1 N1 71.22(11) 2_656 . ?
O2 Gd1 N1 71.22(11) . 2_656 ?
O2 Gd1 N3 62.80(9) 2_656 2_656 ?
O2 Gd1 N3 62.80(9) . . ?
O2 Gd1 N3 141.72(11) 2_656 . ?
O2 Gd1 N3 141.72(11) . 2_656 ?
O3 Gd1 N1 59.10(14) . . ?
O3 Gd1 N1 85.31(15) . 2_656 ?
O3 Gd1 N3 78.54(13) . 2_656 ?
O3 Gd1 N3 61.83(13) . . ?
N1 Gd1 N1 144.14(19) 2_656 . ?
N1 Gd1 N3 77.19(12) 2_656 2_656 ?
N1 Gd1 N3 90.47(14) . 2_656 ?
N1 Gd1 N3 90.47(14) 2_656 . ?
N1 Gd1 N3 77.19(12) . . ?
N3 Gd1 N3 139.40(15) 2_656 . ?
C1 O1 Gd1 123.1(3) . . ?
C8 O2 Gd1 124.6(2) . . ?
N5 O3 Gd1 131.9(6) . . ?
Gd1 N1 H1A 116(3) . . ?
Gd1 N1 H1B 111(4) . . ?
H1A N1 H1B 105(5) . . ?
N2 N1 Gd1 110.4(2) . . ?
N2 N1 H1A 105(3) . . ?
N2 N1 H1B 110(4) . . ?
N1 N2 H2 119(4) . . ?
C1 N2 N1 118.0(4) . . ?
C1 N2 H2 122(4) . . ?
Gd1 N3 H3A 114(3) . . ?
Gd1 N3 H3B 113(3) . . ?
H3A N3 H3B 105(4) . . ?
N4 N3 Gd1 111.7(2) . . ?
N4 N3 H3A 106(3) . . ?
N4 N3 H3B 108(3) . . ?
N3 N4 H4 117(3) . . ?
C8 N4 N3 117.9(3) . . ?
C8 N4 H4 125(3) . . ?
O3 N5 O4 114.9(13) . . ?
O3 N5 O5 115.9(11) . . ?
O4 N5 O5 115.8(14) . . ?
O7 N6 O6 120.0(11) . . ?
O7 N6 O8 127.7(14) . . ?
O8 N6 O6 111.9(12) . . ?
O7A N6A O6A 119.9(11) . . ?
O7A N6A O8A 117.0(14) . . ?
O8A N6A O6A 122.5(14) . . ?
O9 N7 O10 118.7(9) . . ?
O9 N7 O11 118.5(9) . . ?
O10 N7 O11 119.4(8) . . ?
O1 C1 N2 121.3(4) . . ?
O1 C1 C2 118.6(9) . . ?
O1 C1 C2A 125.4(10) . . ?
N2 C1 C2 120.0(10) . . ?
N2 C1 C2A 113.2(10) . . ?
C3 C2 C1 119.9(10) . . ?
C3 C2 C7 115.2(10) . . ?
C7 C2 C1 124.7(10) . . ?
C3A C2A C1 117.0(10) . . ?
C3A C2A C7A 123.0(10) . . ?
C7A C2A C1 119.8(10) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(10) . . ?
C4 C3 H3 118.7 . . ?
C2A C3A H3AA 120.7 . . ?
C2A C3A C4A 118.5(10) . . ?
C4A C3A H3AA 120.7 . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 C3 120.3(11) . . ?
C5 C4 H4A 119.8 . . ?
C3A C4A H4AA 120.5 . . ?
C5A C4A C3A 119.0(12) . . ?
C5A C4A H4AA 120.5 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(11) . . ?
C6 C5 H5 120.3 . . ?
C4A C5A H5A 119.4 . . ?
C4A C5A C6A 121.2(11) . . ?
C6A C5A H5A 119.4 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(11) . . ?
C7 C6 H6 119.9 . . ?
C5A C6A H6A 119.6 . . ?
C7A C6A C5A 120.9(11) . . ?
C7A C6A H6A 119.6 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.7(11) . . ?
C6 C7 H7 119.2 . . ?
C2A C7A H7A 121.5 . . ?
C6A C7A C2A 117.0(10) . . ?
C6A C7A H7A 121.5 . . ?
O2 C8 N4 120.7(3) . . ?
O2 C8 C9 120.8(3) . . ?
N4 C8 C9 118.6(3) . . ?
C10 C9 C8 123.1(4) . . ?
C14 C9 C8 117.2(4) . . ?
C14 C9 C10 119.7(4) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(5) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 119.9(5) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O5 0.887(10) 2.07(2) 2.891(7) 153(5) 6_565 yes
N1 H1B O7A 0.888(10) 2.08(3) 2.904(18) 153(5) 5_666 yes
N2 H2 O8A 0.856(10) 2.60(5) 3.20(2) 128(5) 2_655 yes
N3 H3A O8 0.889(10) 2.07(2) 2.96(2) 174(4) 6_566 yes
N3 H3B O5 0.889(10) 2.13(2) 2.957(6) 155(4) 6_565 yes
N4 H4 O6 0.855(10) 2.25(3) 2.966(15) 141(4) . yes
N4 H4 O6A 0.855(10) 2.08(2) 2.880(10) 157(4) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C1 N2 -13.4(5) . . . . ?
Gd1 O1 C1 C2 163.3(12) . . . . ?
Gd1 O1 C1 C2A 165.7(15) . . . . ?
Gd1 O2 C8 N4 -12.6(5) . . . . ?
Gd1 O2 C8 C9 168.2(2) . . . . ?
Gd1 O3 N5 O4 164.7(10) . . . . ?
Gd1 O3 N5 O5 25(4) . . . . ?
Gd1 N1 N2 C1 14.4(5) . . . . ?
Gd1 N3 N4 C8 11.9(4) . . . . ?
O1 C1 C2 C3 -22(3) . . . . ?
O1 C1 C2 C7 153(2) . . . . ?
O1 C1 C2A C3A -45(3) . . . . ?
O1 C1 C2A C7A 138.5(19) . . . . ?
O2 C8 C9 C10 -161.0(4) . . . . ?
O2 C8 C9 C14 19.0(5) . . . . ?
N1 N2 C1 O1 -2.6(6) . . . . ?
N1 N2 C1 C2 -179.3(12) . . . . ?
N1 N2 C1 C2A 178.2(14) . . . . ?
N2 C1 C2 C3 155.2(19) . . . . ?
N2 C1 C2 C7 -30(3) . . . . ?
N2 C1 C2A C3A 134(2) . . . . ?
N2 C1 C2A C7A -42(3) . . . . ?
N3 N4 C8 O2 -1.3(5) . . . . ?
N3 N4 C8 C9 178.0(3) . . . . ?
N4 C8 C9 C10 19.7(5) . . . . ?
N4 C8 C9 C14 -160.3(4) . . . . ?
C1 C2 C3 C4 -176.4(16) . . . . ?
C1 C2 C7 C6 179(2) . . . . ?
C1 C2A C3A C4A -177.2(19) . . . . ?
C1 C2A C7A C6A 178(2) . . . . ?
C2 C3 C4 C5 -5(3) . . . . ?
C2A C3A C4A C5A 3(3) . . . . ?
C3 C2 C7 C6 -6(3) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C3A C2A C7A C6A 2(4) . . . . ?
C3A C4A C5A C6A -5(2) . . . . ?
C4 C5 C6 C7 3(2) . . . . ?
C4A C5A C6A C7A 7(2) . . . . ?
C5 C6 C7 C2 1(3) . . . . ?
C5A C6A C7A C2A -5(3) . . . . ?
C7 C2 C3 C4 8(3) . . . . ?
C7A C2A C3A C4A -1(4) . . . . ?
C8 C9 C10 C11 178.8(4) . . . . ?
C8 C9 C14 C13 -179.4(4) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C10 C9 C14 C13 0.6(6) . . . . ?
C10 C11 C12 C13 0.1(8) . . . . ?
C11 C12 C13 C14 -0.7(8) . . . . ?
C12 C13 C14 C9 0.3(8) . . . . ?
C14 C9 C10 C11 -1.1(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_10gd
_database_code_depnum_ccdc_archive 'CCDC 2064169'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 Gd N2 O8, H2 O'
_chemical_formula_sum            'C28 H27 Gd N2 O9'
_chemical_formula_weight         692.76
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4470(6)
_cell_length_b                   19.6992(9)
_cell_length_c                   9.9464(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.5220(10)
_cell_angle_gamma                90
_cell_volume                     2829.69(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.24
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0667 before and 0.0583 after correction. The Ratio of minimum to maximum transmission is 0.9575. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            36170
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.911
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4027
_reflns_number_total             5050
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5050
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²+1.6995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O8-H8A = O8-H8B
 0.84 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
O9A \\sim O9B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Sof(O9B)=Sof(H9BA)=Sof(H9BB)=1-FVAR(1)
 Sof(O9A)=Sof(H9AA)=Sof(H9AB)=FVAR(1)
4.a Free rotating group:
 O9A(H9AA,H9AB), O9B(H9BA,H9BB)
4.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
_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
Gd1 Gd 0.59588(2) 0.74471(2) 0.57954(2) 0.02545(5) Uani 1 1 d . . . . .
O1 O 0.51368(16) 0.84362(11) 0.47829(19) 0.0358(5) Uani 1 1 d . . . . .
O2 O 0.69788(16) 0.73300(11) 0.7592(2) 0.0401(6) Uani 1 1 d . . . . .
O3 O 0.71531(15) 0.69713(11) 0.9691(2) 0.0376(5) Uani 1 1 d . . . . .
O4 O 0.50123(15) 0.70158(12) 0.4124(2) 0.0394(6) Uani 1 1 d . . . . .
O5 O 0.46313(15) 0.73541(11) 0.2060(2) 0.0403(6) Uani 1 1 d . . . . .
O6 O 0.68905(16) 0.65806(11) 0.4903(2) 0.0394(6) Uani 1 1 d . . . . .
O7 O 0.6800(2) 0.56006(14) 0.5967(3) 0.0783(10) Uani 1 1 d . . . . .
O8 O 0.5469(2) 0.63664(13) 0.6889(2) 0.0427(6) Uani 1 1 d D . . . .
H8A H 0.591(2) 0.6095(17) 0.674(4) 0.073(15) Uiso 1 1 d D . . . .
H8B H 0.540(3) 0.638(2) 0.7720(12) 0.082(16) Uiso 1 1 d D . . . .
O9A O 0.469(2) 0.9490(11) 0.905(2) 0.085(8) Uani 0.148(6) 1 d G U P A 1
H9AA H 0.424521 0.963338 0.854730 0.127 Uiso 0.148(6) 1 d G U P A 1
H9AB H 0.499250 0.984328 0.925432 0.127 Uiso 0.148(6) 1 d G U P A 1
O9B O 0.5582(4) 1.00750(19) 0.8711(3) 0.0762(15) Uani 0.852(6) 1 d G U P A 2
H9BA H 0.539563 1.048180 0.869311 0.114 Uiso 0.852(6) 1 d G U P A 2
H9BB H 0.580520 1.002150 0.950064 0.114 Uiso 0.852(6) 1 d G U P A 2
N1 N 0.61824(19) 0.86302(13) 0.6937(2) 0.0342(6) Uani 1 1 d . . . . .
H1A H 0.623637 0.857743 0.782397 0.041 Uiso 1 1 calc R U . . .
H1B H 0.670121 0.882015 0.665395 0.041 Uiso 1 1 calc R U . . .
N2 N 0.54268(19) 0.90589(13) 0.6628(2) 0.0363(7) Uani 1 1 d . . . . .
H2 H 0.530299 0.940207 0.712637 0.044 Uiso 1 1 calc R U . . .
C1 C 0.4911(2) 0.89145(15) 0.5538(3) 0.0321(7) Uani 1 1 d . . . . .
C2 C 0.4062(2) 0.93153(16) 0.5261(3) 0.0381(8) Uani 1 1 d . . . . .
C3 C 0.3705(3) 0.97739(19) 0.6167(4) 0.0588(11) Uani 1 1 d . . . . .
H3 H 0.402160 0.985890 0.697659 0.071 Uiso 1 1 calc R U . . .
C4 C 0.2886(3) 1.0104(2) 0.5876(5) 0.0766(14) Uani 1 1 d . . . . .
H4 H 0.264915 1.040957 0.649040 0.092 Uiso 1 1 calc R U . . .
C5 C 0.2418(3) 0.9984(2) 0.4688(5) 0.0761(14) Uani 1 1 d . . . . .
H5 H 0.185906 1.020237 0.449968 0.091 Uiso 1 1 calc R U . . .
C6 C 0.2771(3) 0.9543(3) 0.3779(5) 0.0798(15) Uani 1 1 d . . . . .
H6 H 0.246382 0.947271 0.295714 0.096 Uiso 1 1 calc R U . . .
C7 C 0.3581(3) 0.9202(2) 0.4073(4) 0.0620(12) Uani 1 1 d . . . . .
H7 H 0.380685 0.889115 0.346004 0.074 Uiso 1 1 calc R U . . .
C8 C 0.7455(2) 0.70750(15) 0.8537(3) 0.0278(7) Uani 1 1 d . . . . .
C9 C 0.8442(2) 0.69056(15) 0.8295(3) 0.0302(7) Uani 1 1 d . . . . .
C10 C 0.8839(3) 0.70644(19) 0.7084(4) 0.0495(10) Uani 1 1 d . . . . .
H10 H 0.847877 0.725360 0.639222 0.059 Uiso 1 1 calc R U . . .
C11 C 0.9766(3) 0.6944(2) 0.6901(5) 0.0732(14) Uani 1 1 d . . . . .
H11 H 1.002963 0.705498 0.608673 0.088 Uiso 1 1 calc R U . . .
C12 C 1.0299(3) 0.6662(3) 0.7904(5) 0.0775(15) Uani 1 1 d . . . . .
H12 H 1.092704 0.658981 0.777987 0.093 Uiso 1 1 calc R U . . .
C13 C 0.9911(3) 0.6484(2) 0.9097(5) 0.0724(13) Uani 1 1 d . . . . .
H13 H 1.027071 0.627953 0.977278 0.087 Uiso 1 1 calc R U . . .
C14 C 0.8983(3) 0.66087(19) 0.9292(4) 0.0479(9) Uani 1 1 d . . . . .
H14 H 0.872192 0.649129 1.010418 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4430(2) 0.71229(15) 0.3193(3) 0.0296(7) Uani 1 1 d . . . . .
C16 C 0.3436(2) 0.69568(16) 0.3431(3) 0.0327(7) Uani 1 1 d . . . . .
C17 C 0.3147(3) 0.6822(2) 0.4713(4) 0.0543(11) Uani 1 1 d . . . . .
H17 H 0.357273 0.681991 0.543070 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2227(3) 0.6690(3) 0.4931(5) 0.0766(15) Uani 1 1 d . . . . .
H18 H 0.203273 0.660486 0.579865 0.092 Uiso 1 1 calc R U . . .
C19 C 0.1602(3) 0.6683(2) 0.3890(5) 0.0753(14) Uani 1 1 d . . . . .
H19 H 0.097952 0.660389 0.405014 0.090 Uiso 1 1 calc R U . . .
C20 C 0.1884(3) 0.6792(2) 0.2603(5) 0.0731(13) Uani 1 1 d . . . . .
H20 H 0.145898 0.676591 0.188607 0.088 Uiso 1 1 calc R U . . .
C21 C 0.2799(3) 0.6939(2) 0.2372(4) 0.0528(10) Uani 1 1 d . . . . .
H21 H 0.298686 0.702747 0.150225 0.063 Uiso 1 1 calc R U . . .
C22 C 0.7176(3) 0.59900(17) 0.5164(3) 0.0383(8) Uani 1 1 d . . . . .
C23 C 0.8011(2) 0.57506(17) 0.4437(3) 0.0378(8) Uani 1 1 d . . . . .
C24 C 0.8456(3) 0.6170(2) 0.3559(3) 0.0478(9) Uani 1 1 d . . . . .
H24 H 0.823803 0.660853 0.341517 0.057 Uiso 1 1 calc R U . . .
C25 C 0.9225(3) 0.5945(2) 0.2887(4) 0.0592(11) Uani 1 1 d . . . . .
H25 H 0.952721 0.623419 0.230381 0.071 Uiso 1 1 calc R U . . .
C26 C 0.9539(3) 0.5293(3) 0.3085(4) 0.0687(13) Uani 1 1 d . . . . .
H26 H 1.005083 0.513839 0.262629 0.082 Uiso 1 1 calc R U . . .
C27 C 0.9102(3) 0.4872(2) 0.3953(5) 0.0675(13) Uani 1 1 d . . . . .
H27 H 0.931751 0.443207 0.408550 0.081 Uiso 1 1 calc R U . . .
C28 C 0.8340(3) 0.50970(19) 0.4637(4) 0.0542(10) Uani 1 1 d . . . . .
H28 H 0.804802 0.480867 0.523259 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.481(2) . ?
Gd1 O2 2.298(2) . ?
Gd1 O3 2.366(2) 4_575 ?
Gd1 O4 2.288(2) . ?
Gd1 O5 2.354(2) 4_576 ?
Gd1 O6 2.362(2) . ?
Gd1 O8 2.501(2) . ?
Gd1 N1 2.609(3) . ?
O1 C1 1.253(3) . ?
O2 C8 1.255(3) . ?
O3 C8 1.255(3) . ?
O4 C15 1.252(4) . ?
O5 C15 1.256(3) . ?
O6 C22 1.259(4) . ?
O7 C22 1.243(4) . ?
O8 H8A 0.842(10) . ?
O8 H8B 0.836(10) . ?
O9A H9AA 0.8481 . ?
O9A H9AB 0.8456 . ?
O9B H9BA 0.8453 . ?
O9B H9BB 0.8475 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 N2 1.408(3) . ?
N2 H2 0.8600 . ?
N2 C1 1.329(4) . ?
C1 C2 1.479(4) . ?
C2 C3 1.386(5) . ?
C2 C7 1.372(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.490(4) . ?
C9 C10 1.383(4) . ?
C9 C14 1.377(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.499(4) . ?
C16 C17 1.379(4) . ?
C16 C21 1.380(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.355(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.499(5) . ?
C23 C24 1.373(5) . ?
C23 C28 1.385(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.364(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(5) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O8 135.00(9) . . ?
O1 Gd1 N1 61.80(7) . . ?
O2 Gd1 O1 133.21(7) . . ?
O2 Gd1 O3 87.09(8) . 4_575 ?
O2 Gd1 O5 96.65(8) . 4_576 ?
O2 Gd1 O6 81.93(8) . . ?
O2 Gd1 O8 76.06(8) . . ?
O2 Gd1 N1 71.45(8) . . ?
O3 Gd1 O1 77.20(8) 4_575 . ?
O3 Gd1 O8 146.32(9) 4_575 . ?
O3 Gd1 N1 71.70(8) 4_575 . ?
O4 Gd1 O1 74.12(8) . . ?
O4 Gd1 O2 152.44(8) . . ?
O4 Gd1 O3 105.76(8) . 4_575 ?
O4 Gd1 O5 88.31(8) . 4_576 ?
O4 Gd1 O6 78.11(8) . . ?
O4 Gd1 O8 80.19(8) . . ?
O4 Gd1 N1 135.45(8) . . ?
O5 Gd1 O1 72.45(7) 4_576 . ?
O5 Gd1 O3 141.46(8) 4_576 4_575 ?
O5 Gd1 O6 143.28(8) 4_576 . ?
O5 Gd1 O8 70.46(8) 4_576 . ?
O5 Gd1 N1 73.27(8) 4_576 . ?
O6 Gd1 O1 133.35(7) . . ?
O6 Gd1 O3 75.26(8) . 4_575 ?
O6 Gd1 O8 73.66(8) . . ?
O6 Gd1 N1 138.08(9) . . ?
O8 Gd1 N1 127.18(8) . . ?
C1 O1 Gd1 118.43(19) . . ?
C8 O2 Gd1 161.9(2) . . ?
C8 O3 Gd1 128.41(19) . 4_576 ?
C15 O4 Gd1 148.4(2) . . ?
C15 O5 Gd1 138.6(2) . 4_575 ?
C22 O6 Gd1 141.0(2) . . ?
Gd1 O8 H8A 104(3) . . ?
Gd1 O8 H8B 116(3) . . ?
H8A O8 H8B 108(4) . . ?
H9AA O9A H9AB 104.4 . . ?
H9BA O9B H9BB 104.5 . . ?
Gd1 N1 H1A 109.5 . . ?
Gd1 N1 H1B 109.5 . . ?
H1A N1 H1B 108.1 . . ?
N2 N1 Gd1 110.77(18) . . ?
N2 N1 H1A 109.5 . . ?
N2 N1 H1B 109.5 . . ?
N1 N2 H2 121.2 . . ?
C1 N2 N1 117.6(2) . . ?
C1 N2 H2 121.2 . . ?
O1 C1 N2 120.0(3) . . ?
O1 C1 C2 121.1(3) . . ?
N2 C1 C2 118.8(3) . . ?
C3 C2 C1 123.2(3) . . ?
C7 C2 C1 118.2(3) . . ?
C7 C2 C3 118.5(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.1(4) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.9(4) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O2 C8 O3 123.6(3) . . ?
O2 C8 C9 118.5(3) . . ?
O3 C8 C9 118.0(3) . . ?
C10 C9 C8 120.7(3) . . ?
C14 C9 C8 120.4(3) . . ?
C14 C9 C10 118.8(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 120.6(4) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
O4 C15 O5 123.9(3) . . ?
O4 C15 C16 118.3(3) . . ?
O5 C15 C16 117.8(3) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 C21 119.3(3) . . ?
C21 C16 C15 120.5(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
O6 C22 C23 117.0(3) . . ?
O7 C22 O6 123.8(3) . . ?
O7 C22 C23 119.1(3) . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 C28 119.0(3) . . ?
C28 C23 C22 120.1(3) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.1(4) . . ?
C27 C28 H28 119.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8A O7 0.842(10) 1.808(15) 2.628(4) 164(4) . yes
O8 H8B O1 0.836(10) 2.127(12) 2.956(3) 172(4) 4_576 yes
O9A H9AA O7 0.85 2.49 3.07(2) 126.4 2_656 yes
O9A H9AB O9A 0.85 2.18 2.89(4) 141.5 3_677 yes
O9B H9BA O8 0.85 2.21 3.014(4) 158.3 2_656 yes
O9B H9BB O7 0.85 2.36 3.114(5) 147.9 4_576 yes
N1 H1A O4 0.89 2.51 3.067(3) 121.4 4_576 yes
N1 H1A O6 0.89 2.27 3.125(3) 160.4 4_576 yes
N2 H2 O9A 0.86 2.14 2.79(2) 132.7 . yes
N2 H2 O9B 0.86 2.09 2.886(4) 153.4 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C1 N2 30.9(4) . . . . ?
Gd1 O1 C1 C2 -147.5(2) . . . . ?
Gd1 O2 C8 O3 -83.5(7) . . . . ?
Gd1 O2 C8 C9 98.5(7) . . . . ?
Gd1 O3 C8 O2 -27.0(4) 4_576 . . . ?
Gd1 O3 C8 C9 151.0(2) 4_576 . . . ?
Gd1 O4 C15 O5 76.0(5) . . . . ?
Gd1 O4 C15 C16 -105.0(4) . . . . ?
Gd1 O5 C15 O4 12.4(5) 4_575 . . . ?
Gd1 O5 C15 C16 -166.7(2) 4_575 . . . ?
Gd1 O6 C22 O7 20.0(6) . . . . ?
Gd1 O6 C22 C23 -160.9(2) . . . . ?
Gd1 N1 N2 C1 -21.5(3) . . . . ?
O1 C1 C2 C3 169.5(3) . . . . ?
O1 C1 C2 C7 -7.3(5) . . . . ?
O2 C8 C9 C10 4.0(5) . . . . ?
O2 C8 C9 C14 -178.3(3) . . . . ?
O3 C8 C9 C10 -174.1(3) . . . . ?
O3 C8 C9 C14 3.6(4) . . . . ?
O4 C15 C16 C17 12.8(5) . . . . ?
O4 C15 C16 C21 -167.4(3) . . . . ?
O5 C15 C16 C17 -168.1(3) . . . . ?
O5 C15 C16 C21 11.7(5) . . . . ?
O6 C22 C23 C24 2.0(5) . . . . ?
O6 C22 C23 C28 -177.5(3) . . . . ?
O7 C22 C23 C24 -178.8(4) . . . . ?
O7 C22 C23 C28 1.7(5) . . . . ?
N1 N2 C1 O1 -4.2(4) . . . . ?
N1 N2 C1 C2 174.2(3) . . . . ?
N2 C1 C2 C3 -9.0(5) . . . . ?
N2 C1 C2 C7 174.3(3) . . . . ?
C1 C2 C3 C4 -176.5(4) . . . . ?
C1 C2 C7 C6 177.9(4) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C2 C7 C6 1.0(6) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
C4 C5 C6 C7 2.2(8) . . . . ?
C5 C6 C7 C2 -2.2(8) . . . . ?
C7 C2 C3 C4 0.2(6) . . . . ?
C8 C9 C10 C11 176.0(4) . . . . ?
C8 C9 C14 C13 -176.5(4) . . . . ?
C9 C10 C11 C12 0.5(7) . . . . ?
C10 C9 C14 C13 1.2(6) . . . . ?
C10 C11 C12 C13 1.3(8) . . . . ?
C11 C12 C13 C14 -1.8(8) . . . . ?
C12 C13 C14 C9 0.5(7) . . . . ?
C14 C9 C10 C11 -1.8(6) . . . . ?
C15 C16 C17 C18 178.0(4) . . . . ?
C15 C16 C21 C20 -179.5(4) . . . . ?
C16 C17 C18 C19 0.8(7) . . . . ?
C17 C16 C21 C20 0.3(6) . . . . ?
C17 C18 C19 C20 1.5(8) . . . . ?
C18 C19 C20 C21 -3.0(8) . . . . ?
C19 C20 C21 C16 2.0(7) . . . . ?
C21 C16 C17 C18 -1.8(6) . . . . ?
C22 C23 C24 C25 -179.8(3) . . . . ?
C22 C23 C28 C27 179.1(4) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C24 C23 C28 C27 -0.4(6) . . . . ?
C24 C25 C26 C27 -0.8(6) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
C26 C27 C28 C23 0.5(7) . . . . ?
C28 C23 C24 C25 -0.3(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_13er
_database_code_depnum_ccdc_archive 'CCDC 2064172'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 Er N2 O8, H2 O'
_chemical_formula_sum            'C28 H27 Er N2 O9'
_chemical_formula_weight         702.77
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3923(8)
_cell_length_b                   19.6216(11)
_cell_length_c                   9.8933(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.287(2)
_cell_angle_gamma                90
_cell_volume                     2793.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1125
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      25.995
_cell_measurement_theta_min      2.924
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.471
_exptl_absorpt_coefficient_mu    3.060
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0868 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.7480.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   25.995
_exptl_transmission_factor_min   2.924
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            45989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         2.924
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4437
_reflns_number_total             5466
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.050
_refine_diff_density_min         -1.840
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5466
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+12.9852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O8-H8A = O8-H8B
 0.84 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
O9A \\sim O9B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Sof(O9B)=Sof(H9BA)=Sof(H9BB)=1-FVAR(1)
 Sof(O9A)=Sof(H9AA)=Sof(H9AB)=FVAR(1)
4.a Riding coordinates:
 O9A(H9AA,H9AB)
4.b Free rotating group:
 O9B(H9BA,H9BB)
4.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
_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
Er1 Er 0.59600(2) 0.74494(2) 0.58044(2) 0.02369(8) Uani 1 1 d . . . . .
O1 O 0.5125(3) 0.84110(19) 0.4793(4) 0.0346(9) Uani 1 1 d . . . . .
O2 O 0.6979(3) 0.7339(2) 0.7549(4) 0.0386(9) Uani 1 1 d . . . . .
O3 O 0.7107(3) 0.69805(19) 0.9660(4) 0.0342(9) Uani 1 1 d . . . . .
O4 O 0.5044(3) 0.7022(2) 0.4160(4) 0.0343(9) Uani 1 1 d . . . . .
O5 O 0.4666(3) 0.7358(2) 0.2077(4) 0.0361(9) Uani 1 1 d . . . . .
O6 O 0.6895(3) 0.65993(19) 0.4919(4) 0.0353(9) Uani 1 1 d . . . . .
O7 O 0.6790(4) 0.5613(2) 0.5970(6) 0.0775(18) Uani 1 1 d . . . . .
O8 O 0.5472(3) 0.6389(2) 0.6875(4) 0.0391(10) Uani 1 1 d D . . . .
H8A H 0.593(3) 0.613(3) 0.675(7) 0.06(2) Uiso 1 1 d D . . . .
H8B H 0.550(4) 0.647(3) 0.7707(16) 0.033(17) Uiso 1 1 d D . . . .
O9A O 0.467(4) 0.952(3) 0.905(5) 0.084(15) Uani 0.107(10) 1 d . U P A 1
H9AA H 0.500753 0.986274 0.924264 0.126 Uiso 0.107(10) 1 d R U P A 1
H9AB H 0.420523 0.956234 0.953974 0.126 Uiso 0.107(10) 1 d R U P A 1
O9B O 0.5588(6) 1.0071(3) 0.8712(6) 0.075(2) Uani 0.893(10) 1 d G U P A 2
H9BA H 0.543378 1.048433 0.875915 0.112 Uiso 0.893(10) 1 d G U P A 2
H9BB H 0.581831 0.998055 0.948363 0.112 Uiso 0.893(10) 1 d G U P A 2
N1 N 0.6192(3) 0.8612(2) 0.6925(4) 0.0315(10) Uani 1 1 d . . . . .
H1A H 0.624875 0.855773 0.781576 0.038 Uiso 1 1 calc R U . . .
H1B H 0.671369 0.879913 0.663419 0.038 Uiso 1 1 calc R U . . .
N2 N 0.5437(3) 0.9051(2) 0.6628(5) 0.0346(11) Uani 1 1 d . . . . .
H2 H 0.532013 0.939886 0.712595 0.041 Uiso 1 1 calc R U . . .
C1 C 0.4916(4) 0.8901(3) 0.5543(5) 0.0304(12) Uani 1 1 d . . . . .
C2 C 0.4064(4) 0.9309(3) 0.5262(6) 0.0351(13) Uani 1 1 d . . . . .
C3 C 0.3708(5) 0.9769(4) 0.6170(8) 0.0573(19) Uani 1 1 d . . . . .
H3 H 0.402192 0.984924 0.698670 0.069 Uiso 1 1 calc R U . . .
C4 C 0.2894(6) 1.0108(4) 0.5875(9) 0.070(2) Uani 1 1 d . . . . .
H4 H 0.266222 1.042139 0.648671 0.084 Uiso 1 1 calc R U . . .
C5 C 0.2423(6) 0.9984(4) 0.4681(9) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.186704 1.020918 0.448714 0.084 Uiso 1 1 calc R U . . .
C6 C 0.2767(6) 0.9536(5) 0.3786(8) 0.077(3) Uani 1 1 d . . . . .
H6 H 0.244918 0.945781 0.297134 0.093 Uiso 1 1 calc R U . . .
C7 C 0.3586(5) 0.9193(4) 0.4070(7) 0.0553(18) Uani 1 1 d . . . . .
H7 H 0.381430 0.888139 0.345087 0.066 Uiso 1 1 calc R U . . .
C8 C 0.7428(4) 0.7080(2) 0.8514(5) 0.0256(11) Uani 1 1 d . . . . .
C9 C 0.8430(4) 0.6909(3) 0.8293(5) 0.0297(12) Uani 1 1 d . . . . .
C10 C 0.8843(4) 0.7063(3) 0.7085(6) 0.0448(15) Uani 1 1 d . . . . .
H10 H 0.848856 0.725245 0.638187 0.054 Uiso 1 1 calc R U . . .
C11 C 0.9771(6) 0.6940(4) 0.6913(8) 0.069(2) Uani 1 1 d . . . . .
H11 H 1.004489 0.705110 0.609998 0.082 Uiso 1 1 calc R U . . .
C12 C 1.0301(5) 0.6651(5) 0.7951(10) 0.073(2) Uani 1 1 d . . . . .
H12 H 1.093118 0.656913 0.783408 0.088 Uiso 1 1 calc R U . . .
C13 C 0.9895(5) 0.6484(4) 0.9151(9) 0.068(2) Uani 1 1 d . . . . .
H13 H 1.024810 0.628946 0.984849 0.081 Uiso 1 1 calc R U . . .
C14 C 0.8960(4) 0.6609(3) 0.9314(7) 0.0458(15) Uani 1 1 d . . . . .
H14 H 0.868312 0.648905 1.012025 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4459(4) 0.7128(3) 0.3214(5) 0.0273(11) Uani 1 1 d . . . . .
C16 C 0.3468(4) 0.6957(3) 0.3454(5) 0.0323(12) Uani 1 1 d . . . . .
C17 C 0.3171(5) 0.6814(4) 0.4742(6) 0.0495(17) Uani 1 1 d . . . . .
H17 H 0.359493 0.680398 0.546471 0.059 Uiso 1 1 calc R U . . .
C18 C 0.2248(6) 0.6688(4) 0.4951(8) 0.072(2) Uani 1 1 d . . . . .
H18 H 0.204665 0.660709 0.582350 0.087 Uiso 1 1 calc R U . . .
C19 C 0.1627(5) 0.6678(5) 0.3908(9) 0.073(2) Uani 1 1 d . . . . .
H19 H 0.100463 0.658475 0.406282 0.088 Uiso 1 1 calc R U . . .
C20 C 0.1911(5) 0.6806(5) 0.2625(9) 0.073(2) Uani 1 1 d . . . . .
H20 H 0.148124 0.680033 0.190927 0.087 Uiso 1 1 calc R U . . .
C21 C 0.2824(5) 0.6943(4) 0.2386(7) 0.0521(17) Uani 1 1 d . . . . .
H21 H 0.301371 0.702624 0.150871 0.063 Uiso 1 1 calc R U . . .
C22 C 0.7170(4) 0.6008(3) 0.5169(6) 0.0381(14) Uani 1 1 d . . . . .
C23 C 0.8009(4) 0.5761(3) 0.4445(6) 0.0366(13) Uani 1 1 d . . . . .
C24 C 0.8476(4) 0.6186(3) 0.3562(6) 0.0436(15) Uani 1 1 d . . . . .
H24 H 0.826892 0.663006 0.342565 0.052 Uiso 1 1 calc R U . . .
C25 C 0.9242(5) 0.5955(4) 0.2889(7) 0.0551(18) Uani 1 1 d . . . . .
H25 H 0.955408 0.624429 0.230795 0.066 Uiso 1 1 calc R U . . .
C26 C 0.9545(5) 0.5296(5) 0.3078(8) 0.067(2) Uani 1 1 d . . . . .
H26 H 1.005190 0.513581 0.260562 0.080 Uiso 1 1 calc R U . . .
C27 C 0.9108(5) 0.4880(4) 0.3947(8) 0.064(2) Uani 1 1 d . . . . .
H27 H 0.932833 0.443982 0.408859 0.077 Uiso 1 1 calc R U . . .
C28 C 0.8333(5) 0.5104(3) 0.4634(7) 0.0513(17) Uani 1 1 d . . . . .
H28 H 0.803151 0.481158 0.521949 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.440(4) . ?
Er1 O2 2.250(4) . ?
Er1 O3 2.311(4) 4_575 ?
Er1 O4 2.233(4) . ?
Er1 O5 2.303(4) 4_576 ?
Er1 O6 2.326(4) . ?
Er1 O8 2.446(4) . ?
Er1 N1 2.554(4) . ?
O1 C1 1.256(6) . ?
O2 C8 1.249(6) . ?
O3 C8 1.249(6) . ?
O4 C15 1.263(6) . ?
O5 C15 1.254(6) . ?
O6 C22 1.249(7) . ?
O7 C22 1.245(7) . ?
O8 H8A 0.839(10) . ?
O8 H8B 0.839(10) . ?
O9A H9AA 0.8463 . ?
O9A H9AB 0.8422 . ?
O9B H9BA 0.8416 . ?
O9B H9BB 0.8442 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 N2 1.413(6) . ?
N2 H2 0.8600 . ?
N2 C1 1.328(7) . ?
C1 C2 1.485(7) . ?
C2 C3 1.379(9) . ?
C2 C7 1.371(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.350(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.502(7) . ?
C9 C10 1.381(8) . ?
C9 C14 1.383(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.489(7) . ?
C16 C17 1.382(8) . ?
C16 C21 1.391(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.350(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.366(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.498(8) . ?
C23 C24 1.391(8) . ?
C23 C28 1.381(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.350(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(10) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O8 133.79(15) . . ?
O1 Er1 N1 62.99(13) . . ?
O2 Er1 O1 134.10(13) . . ?
O2 Er1 O3 87.83(14) . 4_575 ?
O2 Er1 O5 96.76(14) . 4_576 ?
O2 Er1 O6 81.22(14) . . ?
O2 Er1 O8 76.96(15) . . ?
O2 Er1 N1 71.14(14) . . ?
O3 Er1 O1 77.03(13) 4_575 . ?
O3 Er1 O6 74.77(13) 4_575 . ?
O3 Er1 O8 147.08(15) 4_575 . ?
O3 Er1 N1 72.10(14) 4_575 . ?
O4 Er1 O1 73.39(13) . . ?
O4 Er1 O2 152.39(15) . . ?
O4 Er1 O3 103.96(14) . 4_575 ?
O4 Er1 O5 89.33(13) . 4_576 ?
O4 Er1 O6 78.08(14) . . ?
O4 Er1 O8 79.95(14) . . ?
O4 Er1 N1 136.07(14) . . ?
O5 Er1 O1 72.56(13) 4_576 . ?
O5 Er1 O3 141.61(14) 4_576 4_575 ?
O5 Er1 O6 143.62(14) 4_576 . ?
O5 Er1 O8 70.05(14) 4_576 . ?
O5 Er1 N1 73.49(14) 4_576 . ?
O6 Er1 O1 133.14(12) . . ?
O6 Er1 O8 74.16(14) . . ?
O6 Er1 N1 137.11(15) . . ?
O8 Er1 N1 127.44(14) . . ?
C1 O1 Er1 118.2(3) . . ?
C8 O2 Er1 160.5(4) . . ?
C8 O3 Er1 130.6(3) . 4_576 ?
C15 O4 Er1 148.3(4) . . ?
C15 O5 Er1 139.5(4) . 4_575 ?
C22 O6 Er1 140.8(4) . . ?
Er1 O8 H8A 102(5) . . ?
Er1 O8 H8B 105(4) . . ?
H8A O8 H8B 104(6) . . ?
H9AA O9A H9AB 104.5 . . ?
H9BA O9B H9BB 104.6 . . ?
Er1 N1 H1A 109.4 . . ?
Er1 N1 H1B 109.4 . . ?
H1A N1 H1B 108.0 . . ?
N2 N1 Er1 111.3(3) . . ?
N2 N1 H1A 109.4 . . ?
N2 N1 H1B 109.4 . . ?
N1 N2 H2 121.6 . . ?
C1 N2 N1 116.8(4) . . ?
C1 N2 H2 121.6 . . ?
O1 C1 N2 120.6(5) . . ?
O1 C1 C2 120.6(5) . . ?
N2 C1 C2 118.7(5) . . ?
C3 C2 C1 123.1(6) . . ?
C7 C2 C1 117.9(5) . . ?
C7 C2 C3 118.9(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.5(7) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 120.2(7) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O2 C8 O3 124.2(5) . . ?
O2 C8 C9 117.5(5) . . ?
O3 C8 C9 118.2(5) . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 C14 119.0(5) . . ?
C14 C9 C8 120.3(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(7) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(7) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.9(6) . . ?
C13 C14 H14 119.6 . . ?
O4 C15 C16 118.0(5) . . ?
O5 C15 O4 123.8(5) . . ?
O5 C15 C16 118.1(5) . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 C21 118.8(6) . . ?
C21 C16 C15 120.5(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(7) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(7) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(7) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0(7) . . ?
C20 C21 H21 120.0 . . ?
O6 C22 C23 117.5(5) . . ?
O7 C22 O6 124.2(6) . . ?
O7 C22 C23 118.3(5) . . ?
C24 C23 C22 120.8(5) . . ?
C28 C23 C22 120.7(6) . . ?
C28 C23 C24 118.5(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(6) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(7) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(7) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.7(7) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 120.0(7) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8A O7 0.839(10) 1.79(2) 2.606(7) 163(7) . yes
O8 H8B O1 0.839(10) 2.16(2) 2.966(5) 162(6) 4_576 yes
O9A H9AA O9A 0.85 2.12 2.81(11) 138.3 3_677 yes
O9A H9AB O7 0.84 2.55 3.00(6) 114.3 2_656 yes
O9B H9BA O8 0.84 2.28 3.050(8) 152.0 2_656 yes
O9B H9BB O7 0.84 2.32 3.100(9) 153.9 4_576 yes
N1 H1A O4 0.89 2.48 3.055(6) 122.3 4_576 yes
N1 H1A O6 0.89 2.28 3.136(6) 161.2 4_576 yes
N2 H2 O9A 0.86 2.15 2.81(5) 133.6 . yes
N2 H2 O9B 0.86 2.08 2.878(7) 154.2 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C1 N2 28.9(7) . . . . ?
Er1 O1 C1 C2 -149.0(4) . . . . ?
Er1 O2 C8 O3 -76.0(12) . . . . ?
Er1 O2 C8 C9 106.9(11) . . . . ?
Er1 O3 C8 O2 -28.5(8) 4_576 . . . ?
Er1 O3 C8 C9 148.6(4) 4_576 . . . ?
Er1 O4 C15 O5 76.3(8) . . . . ?
Er1 O4 C15 C16 -105.0(7) . . . . ?
Er1 O5 C15 O4 13.0(9) 4_575 . . . ?
Er1 O5 C15 C16 -165.6(4) 4_575 . . . ?
Er1 O6 C22 O7 18.4(11) . . . . ?
Er1 O6 C22 C23 -162.0(4) . . . . ?
Er1 N1 N2 C1 -20.9(6) . . . . ?
O1 C1 C2 C3 167.9(6) . . . . ?
O1 C1 C2 C7 -8.4(8) . . . . ?
O2 C8 C9 C10 2.9(8) . . . . ?
O2 C8 C9 C14 -178.7(5) . . . . ?
O3 C8 C9 C10 -174.3(5) . . . . ?
O3 C8 C9 C14 4.0(8) . . . . ?
O4 C15 C16 C17 12.4(8) . . . . ?
O4 C15 C16 C21 -168.1(6) . . . . ?
O5 C15 C16 C17 -168.8(5) . . . . ?
O5 C15 C16 C21 10.6(8) . . . . ?
O6 C22 C23 C24 2.0(9) . . . . ?
O6 C22 C23 C28 -177.6(6) . . . . ?
O7 C22 C23 C24 -178.5(6) . . . . ?
O7 C22 C23 C28 2.0(9) . . . . ?
N1 N2 C1 O1 -3.5(8) . . . . ?
N1 N2 C1 C2 174.4(5) . . . . ?
N2 C1 C2 C3 -10.0(9) . . . . ?
N2 C1 C2 C7 173.6(6) . . . . ?
C1 C2 C3 C4 -177.0(7) . . . . ?
C1 C2 C7 C6 177.1(7) . . . . ?
C2 C3 C4 C5 0.9(13) . . . . ?
C3 C2 C7 C6 0.6(11) . . . . ?
C3 C4 C5 C6 -0.9(14) . . . . ?
C4 C5 C6 C7 0.8(15) . . . . ?
C5 C6 C7 C2 -0.6(14) . . . . ?
C7 C2 C3 C4 -0.7(11) . . . . ?
C8 C9 C10 C11 176.4(6) . . . . ?
C8 C9 C14 C13 -176.3(6) . . . . ?
C9 C10 C11 C12 0.8(12) . . . . ?
C10 C9 C14 C13 2.1(10) . . . . ?
C10 C11 C12 C13 0.3(13) . . . . ?
C11 C12 C13 C14 -0.1(13) . . . . ?
C12 C13 C14 C9 -1.1(12) . . . . ?
C14 C9 C10 C11 -2.0(10) . . . . ?
C15 C16 C17 C18 177.0(6) . . . . ?
C15 C16 C21 C20 -177.9(7) . . . . ?
C16 C17 C18 C19 2.2(13) . . . . ?
C17 C16 C21 C20 1.6(11) . . . . ?
C17 C18 C19 C20 -1.0(14) . . . . ?
C18 C19 C20 C21 0.1(14) . . . . ?
C19 C20 C21 C16 -0.4(13) . . . . ?
C21 C16 C17 C18 -2.4(10) . . . . ?
C22 C23 C24 C25 -179.4(6) . . . . ?
C22 C23 C28 C27 179.5(6) . . . . ?
C23 C24 C25 C26 0.7(10) . . . . ?
C24 C23 C28 C27 0.0(10) . . . . ?
C24 C25 C26 C27 -1.7(11) . . . . ?
C25 C26 C27 C28 1.9(12) . . . . ?
C26 C27 C28 C23 -1.0(11) . . . . ?
C28 C23 C24 C25 0.2(9) . . . . ?

_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_12dy
_database_code_depnum_ccdc_archive 'CCDC 2064171'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 Dy N2 O8, H2 O'
_chemical_formula_sum            'C28 H27 Dy N2 O9'
_chemical_formula_weight         698.01
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4572(5)
_cell_length_b                   19.7227(7)
_cell_length_c                   9.9440(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.4680(10)
_cell_angle_gamma                90
_cell_volume                     2834.45(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.471
_cell_measurement_theta_min      2.909
_shelx_estimated_absorpt_T_max   0.673
_shelx_estimated_absorpt_T_min   0.520
_exptl_absorpt_coefficient_mu    2.691
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0702 before and 0.0504 after correction. The Ratio of minimum to maximum transmission is 0.8043. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            39338
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.910
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5520
_reflns_number_total             6499
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6499
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+2.6893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0591
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O8-H8A = O8-H8B
 0.84 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
O9A \\sim O9B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Sof(O9B)=Sof(H9BA)=Sof(H9BB)=1-FVAR(1)
 Sof(O9A)=Sof(H9AA)=Sof(H9AB)=FVAR(1)
4.a Free rotating group:
 O9A(H9AA,H9AB), O9B(H9BA,H9BB)
4.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
_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
Dy1 Dy 0.59591(2) 0.74478(2) 0.57904(2) 0.02559(5) Uani 1 1 d . . . . .
O1 O 0.51343(13) 0.84372(9) 0.47797(17) 0.0348(4) Uani 1 1 d . . . . .
O2 O 0.69801(14) 0.73323(10) 0.7584(2) 0.0389(5) Uani 1 1 d . . . . .
O3 O 0.71478(13) 0.69716(10) 0.96793(19) 0.0369(4) Uani 1 1 d . . . . .
O4 O 0.50160(13) 0.70170(10) 0.41227(18) 0.0370(4) Uani 1 1 d . . . . .
O5 O 0.46347(14) 0.73570(11) 0.2058(2) 0.0390(5) Uani 1 1 d . . . . .
O6 O 0.68912(14) 0.65829(9) 0.48996(19) 0.0383(5) Uani 1 1 d . . . . .
O7 O 0.6800(2) 0.56025(13) 0.5959(3) 0.0754(9) Uani 1 1 d . . . . .
O8 O 0.54682(16) 0.63695(11) 0.6883(2) 0.0413(5) Uani 1 1 d D . . . .
H8A H 0.5921(16) 0.6118(15) 0.676(3) 0.050(11) Uiso 1 1 d D . . . .
H8B H 0.540(2) 0.6424(18) 0.7700(12) 0.056(11) Uiso 1 1 d D . . . .
O9A O 0.4677(17) 0.9488(10) 0.906(2) 0.072(7) Uani 0.139(6) 1 d G U P A 1
H9AA H 0.424853 0.971802 0.867473 0.108 Uiso 0.139(6) 1 d G U P A 1
H9AB H 0.513389 0.975629 0.909858 0.108 Uiso 0.139(6) 1 d G U P A 1
O9B O 0.5579(3) 1.00744(17) 0.8714(3) 0.0752(12) Uani 0.861(6) 1 d G U P A 2
H9BA H 0.544651 1.049040 0.878789 0.113 Uiso 0.861(6) 1 d G U P A 2
H9BB H 0.580872 0.996599 0.947705 0.113 Uiso 0.861(6) 1 d G U P A 2
N1 N 0.61837(16) 0.86280(11) 0.6930(2) 0.0317(5) Uani 1 1 d . . . . .
H1A H 0.623933 0.857468 0.781733 0.038 Uiso 1 1 calc R U . . .
H1B H 0.670209 0.881720 0.664535 0.038 Uiso 1 1 calc R U . . .
N2 N 0.54290(16) 0.90592(11) 0.6628(2) 0.0336(5) Uani 1 1 d . . . . .
H2 H 0.530569 0.940212 0.712645 0.040 Uiso 1 1 calc R U . . .
C1 C 0.49160(19) 0.89123(13) 0.5537(3) 0.0317(6) Uani 1 1 d . . . . .
C2 C 0.4061(2) 0.93146(14) 0.5262(3) 0.0371(6) Uani 1 1 d . . . . .
C3 C 0.3704(3) 0.97696(18) 0.6167(4) 0.0587(10) Uani 1 1 d . . . . .
H3 H 0.401714 0.985181 0.697943 0.070 Uiso 1 1 calc R U . . .
C4 C 0.2883(3) 1.0104(2) 0.5871(5) 0.0747(12) Uani 1 1 d . . . . .
H4 H 0.264617 1.040938 0.648508 0.090 Uiso 1 1 calc R U . . .
C5 C 0.2422(3) 0.9988(2) 0.4691(5) 0.0732(12) Uani 1 1 d . . . . .
H5 H 0.186782 1.021211 0.450179 0.088 Uiso 1 1 calc R U . . .
C6 C 0.2766(3) 0.9545(3) 0.3781(4) 0.0787(13) Uani 1 1 d . . . . .
H6 H 0.245457 0.947401 0.296344 0.094 Uiso 1 1 calc R U . . .
C7 C 0.3582(3) 0.9200(2) 0.4073(3) 0.0592(10) Uani 1 1 d . . . . .
H7 H 0.380636 0.888830 0.346020 0.071 Uiso 1 1 calc R U . . .
C8 C 0.74514(17) 0.70779(12) 0.8525(3) 0.0267(5) Uani 1 1 d . . . . .
C9 C 0.84435(18) 0.69054(13) 0.8284(3) 0.0293(5) Uani 1 1 d . . . . .
C10 C 0.8842(2) 0.70659(17) 0.7072(3) 0.0470(8) Uani 1 1 d . . . . .
H10 H 0.848249 0.725332 0.637774 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9770(3) 0.6948(2) 0.6893(4) 0.0711(12) Uani 1 1 d . . . . .
H11 H 1.003785 0.706446 0.608383 0.085 Uiso 1 1 calc R U . . .
C12 C 1.0298(3) 0.6662(2) 0.7896(5) 0.0769(13) Uani 1 1 d . . . . .
H12 H 1.092410 0.658591 0.776785 0.092 Uiso 1 1 calc R U . . .
C13 C 0.9913(3) 0.6486(2) 0.9097(4) 0.0716(12) Uani 1 1 d . . . . .
H13 H 1.027421 0.628715 0.977535 0.086 Uiso 1 1 calc R U . . .
C14 C 0.8980(2) 0.66081(18) 0.9286(3) 0.0479(8) Uani 1 1 d . . . . .
H14 H 0.871571 0.648841 1.009492 0.058 Uiso 1 1 calc R U . . .
C15 C 0.44288(18) 0.71248(13) 0.3189(2) 0.0281(5) Uani 1 1 d . . . . .
C16 C 0.34394(18) 0.69572(13) 0.3425(3) 0.0317(6) Uani 1 1 d . . . . .
C17 C 0.3152(2) 0.68177(19) 0.4713(3) 0.0525(9) Uani 1 1 d . . . . .
H17 H 0.357765 0.681296 0.542976 0.063 Uiso 1 1 calc R U . . .
C18 C 0.2229(3) 0.6685(2) 0.4929(4) 0.0747(13) Uani 1 1 d . . . . .
H18 H 0.203344 0.660193 0.579762 0.090 Uiso 1 1 calc R U . . .
C19 C 0.1605(3) 0.6676(2) 0.3890(5) 0.0752(13) Uani 1 1 d . . . . .
H19 H 0.098546 0.658915 0.404955 0.090 Uiso 1 1 calc R U . . .
C20 C 0.1883(2) 0.6794(2) 0.2605(5) 0.0727(12) Uani 1 1 d . . . . .
H20 H 0.145411 0.677620 0.189208 0.087 Uiso 1 1 calc R U . . .
C21 C 0.2803(2) 0.69404(19) 0.2365(3) 0.0526(8) Uani 1 1 d . . . . .
H21 H 0.299001 0.702689 0.149338 0.063 Uiso 1 1 calc R U . . .
C22 C 0.7178(2) 0.59926(14) 0.5160(3) 0.0378(6) Uani 1 1 d . . . . .
C23 C 0.8011(2) 0.57519(14) 0.4436(3) 0.0369(6) Uani 1 1 d . . . . .
C24 C 0.8460(2) 0.61743(17) 0.3553(3) 0.0457(7) Uani 1 1 d . . . . .
H24 H 0.824651 0.661411 0.341448 0.055 Uiso 1 1 calc R U . . .
C25 C 0.9226(2) 0.5947(2) 0.2875(4) 0.0577(9) Uani 1 1 d . . . . .
H25 H 0.952704 0.623451 0.228859 0.069 Uiso 1 1 calc R U . . .
C26 C 0.9539(3) 0.5295(2) 0.3072(4) 0.0672(11) Uani 1 1 d . . . . .
H26 H 1.004658 0.513806 0.260717 0.081 Uiso 1 1 calc R U . . .
C27 C 0.9101(3) 0.4876(2) 0.3956(4) 0.0671(11) Uani 1 1 d . . . . .
H27 H 0.932175 0.443861 0.409903 0.080 Uiso 1 1 calc R U . . .
C28 C 0.8337(3) 0.50964(17) 0.4633(4) 0.0525(8) Uani 1 1 d . . . . .
H28 H 0.804115 0.480657 0.522154 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.4857(18) . ?
Dy1 O2 2.2974(19) . ?
Dy1 O3 2.3629(18) 4_575 ?
Dy1 O4 2.2837(18) . ?
Dy1 O5 2.3508(19) 4_576 ?
Dy1 O6 2.3604(18) . ?
Dy1 O8 2.499(2) . ?
Dy1 N1 2.606(2) . ?
O1 C1 1.248(3) . ?
O2 C8 1.248(3) . ?
O3 C8 1.257(3) . ?
O4 C15 1.260(3) . ?
O5 C15 1.258(3) . ?
O6 C22 1.260(3) . ?
O7 C22 1.243(4) . ?
O8 H8A 0.834(10) . ?
O8 H8B 0.828(10) . ?
O9A H9AA 0.8489 . ?
O9A H9AB 0.8463 . ?
O9B H9BA 0.8462 . ?
O9B H9BB 0.8477 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 N2 1.410(3) . ?
N2 H2 0.8600 . ?
N2 C1 1.330(3) . ?
C1 C2 1.488(4) . ?
C2 C3 1.381(4) . ?
C2 C7 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.353(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.499(3) . ?
C9 C10 1.386(4) . ?
C9 C14 1.379(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.492(4) . ?
C16 C17 1.385(4) . ?
C16 C21 1.382(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.354(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.496(4) . ?
C23 C24 1.384(4) . ?
C23 C28 1.388(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(5) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O8 134.84(7) . . ?
O1 Dy1 N1 61.82(6) . . ?
O2 Dy1 O1 133.14(7) . . ?
O2 Dy1 O3 87.17(7) . 4_575 ?
O2 Dy1 O5 96.66(7) . 4_576 ?
O2 Dy1 O6 81.84(7) . . ?
O2 Dy1 O8 76.23(7) . . ?
O2 Dy1 N1 71.36(7) . . ?
O3 Dy1 O1 77.15(7) 4_575 . ?
O3 Dy1 O8 146.48(7) 4_575 . ?
O3 Dy1 N1 71.73(7) 4_575 . ?
O4 Dy1 O1 74.17(7) . . ?
O4 Dy1 O2 152.47(7) . . ?
O4 Dy1 O3 105.58(7) . 4_575 ?
O4 Dy1 O5 88.33(7) . 4_576 ?
O4 Dy1 O6 78.14(7) . . ?
O4 Dy1 O8 80.11(7) . . ?
O4 Dy1 N1 135.53(7) . . ?
O5 Dy1 O1 72.50(7) 4_576 . ?
O5 Dy1 O3 141.58(7) 4_576 4_575 ?
O5 Dy1 O6 143.15(7) 4_576 . ?
O5 Dy1 O8 70.25(7) 4_576 . ?
O5 Dy1 N1 73.42(7) 4_576 . ?
O6 Dy1 O1 133.48(6) . . ?
O6 Dy1 O3 75.27(6) . 4_575 ?
O6 Dy1 O8 73.71(7) . . ?
O6 Dy1 N1 137.98(7) . . ?
O8 Dy1 N1 127.20(7) . . ?
C1 O1 Dy1 118.15(16) . . ?
C8 O2 Dy1 161.65(18) . . ?
C8 O3 Dy1 128.42(16) . 4_576 ?
C15 O4 Dy1 148.30(18) . . ?
C15 O5 Dy1 138.94(18) . 4_575 ?
C22 O6 Dy1 141.10(18) . . ?
Dy1 O8 H8A 102(2) . . ?
Dy1 O8 H8B 111(3) . . ?
H8A O8 H8B 110(3) . . ?
H9AA O9A H9AB 104.4 . . ?
H9BA O9B H9BB 104.6 . . ?
Dy1 N1 H1A 109.4 . . ?
Dy1 N1 H1B 109.4 . . ?
H1A N1 H1B 108.0 . . ?
N2 N1 Dy1 111.04(15) . . ?
N2 N1 H1A 109.4 . . ?
N2 N1 H1B 109.4 . . ?
N1 N2 H2 121.5 . . ?
C1 N2 N1 117.1(2) . . ?
C1 N2 H2 121.5 . . ?
O1 C1 N2 120.7(2) . . ?
O1 C1 C2 120.7(2) . . ?
N2 C1 C2 118.5(2) . . ?
C3 C2 C1 123.3(3) . . ?
C7 C2 C1 118.0(3) . . ?
C7 C2 C3 118.7(3) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.5(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O2 C8 O3 123.7(2) . . ?
O2 C8 C9 118.5(2) . . ?
O3 C8 C9 117.8(2) . . ?
C10 C9 C8 120.6(3) . . ?
C14 C9 C8 120.3(2) . . ?
C14 C9 C10 119.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 120.4(3) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O4 C15 C16 118.5(2) . . ?
O5 C15 O4 123.4(2) . . ?
O5 C15 C16 118.1(2) . . ?
C17 C16 C15 120.1(3) . . ?
C21 C16 C15 120.5(2) . . ?
C21 C16 C17 119.4(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 119.8(3) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
O6 C22 C23 117.3(3) . . ?
O7 C22 O6 123.8(3) . . ?
O7 C22 C23 118.9(3) . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 C28 119.1(3) . . ?
C28 C23 C22 120.2(3) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.9(4) . . ?
C27 C28 H28 120.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8A O7 0.834(10) 1.825(15) 2.633(3) 163(3) . yes
O8 H8B O1 0.828(10) 2.130(11) 2.957(3) 177(3) 4_576 yes
O9A H9AA O7 0.85 2.35 3.06(2) 142.6 2_656 yes
O9A H9AB O9A 0.85 2.37 2.89(4) 120.3 3_677 yes
O9B H9BA O8 0.85 2.27 3.021(4) 147.8 2_656 yes
O9B H9BB O7 0.85 2.32 3.112(5) 155.8 4_576 yes
N1 H1A O4 0.89 2.51 3.068(3) 121.4 4_576 yes
N1 H1A O6 0.89 2.27 3.128(3) 160.6 4_576 yes
N2 H2 O9A 0.86 2.15 2.80(2) 132.5 . yes
N2 H2 O9B 0.86 2.09 2.887(4) 153.6 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 N2 30.7(3) . . . . ?
Dy1 O1 C1 C2 -147.52(19) . . . . ?
Dy1 O2 C8 O3 -82.7(6) . . . . ?
Dy1 O2 C8 C9 99.1(6) . . . . ?
Dy1 O3 C8 O2 -27.4(4) 4_576 . . . ?
Dy1 O3 C8 C9 150.85(17) 4_576 . . . ?
Dy1 O4 C15 O5 76.2(4) . . . . ?
Dy1 O4 C15 C16 -104.9(3) . . . . ?
Dy1 O5 C15 O4 12.8(4) 4_575 . . . ?
Dy1 O5 C15 C16 -166.08(19) 4_575 . . . ?
Dy1 O6 C22 O7 20.3(5) . . . . ?
Dy1 O6 C22 C23 -160.9(2) . . . . ?
Dy1 N1 N2 C1 -21.5(3) . . . . ?
O1 C1 C2 C3 169.2(3) . . . . ?
O1 C1 C2 C7 -7.5(4) . . . . ?
O2 C8 C9 C10 4.1(4) . . . . ?
O2 C8 C9 C14 -178.4(3) . . . . ?
O3 C8 C9 C10 -174.3(3) . . . . ?
O3 C8 C9 C14 3.2(4) . . . . ?
O4 C15 C16 C17 12.7(4) . . . . ?
O4 C15 C16 C21 -167.4(3) . . . . ?
O5 C15 C16 C17 -168.4(3) . . . . ?
O5 C15 C16 C21 11.5(4) . . . . ?
O6 C22 C23 C24 2.1(4) . . . . ?
O6 C22 C23 C28 -177.1(3) . . . . ?
O7 C22 C23 C24 -179.0(3) . . . . ?
O7 C22 C23 C28 1.7(5) . . . . ?
N1 N2 C1 O1 -4.2(4) . . . . ?
N1 N2 C1 C2 174.0(2) . . . . ?
N2 C1 C2 C3 -9.0(4) . . . . ?
N2 C1 C2 C7 174.3(3) . . . . ?
C1 C2 C3 C4 -177.0(4) . . . . ?
C1 C2 C7 C6 178.1(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C2 C7 C6 1.3(6) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C4 C5 C6 C7 1.4(8) . . . . ?
C5 C6 C7 C2 -1.8(7) . . . . ?
C7 C2 C3 C4 -0.4(6) . . . . ?
C8 C9 C10 C11 175.5(3) . . . . ?
C8 C9 C14 C13 -176.0(3) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C10 C9 C14 C13 1.6(5) . . . . ?
C10 C11 C12 C13 0.2(7) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C12 C13 C14 C9 -0.2(6) . . . . ?
C14 C9 C10 C11 -2.0(5) . . . . ?
C15 C16 C17 C18 177.8(3) . . . . ?
C15 C16 C21 C20 -179.0(3) . . . . ?
C16 C17 C18 C19 1.5(7) . . . . ?
C17 C16 C21 C20 0.9(5) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
C18 C19 C20 C21 -1.6(7) . . . . ?
C19 C20 C21 C16 0.9(6) . . . . ?
C21 C16 C17 C18 -2.1(5) . . . . ?
C22 C23 C24 C25 -179.3(3) . . . . ?
C22 C23 C28 C27 179.5(3) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C24 C23 C28 C27 0.2(5) . . . . ?
C24 C25 C26 C27 -1.1(6) . . . . ?
C25 C26 C27 C28 1.2(6) . . . . ?
C26 C27 C28 C23 -0.8(6) . . . . ?
C28 C23 C24 C25 -0.1(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_7nd
_database_code_depnum_ccdc_archive 'CCDC 2064166'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 N2 Nd O8, H2 O'
_chemical_formula_sum            'C28 H27 N2 Nd O9'
_chemical_formula_weight         679.75
_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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.5092(4)
_cell_length_b                   19.8107(6)
_cell_length_c                   9.9678(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.7130(10)
_cell_angle_gamma                90
_cell_volume                     2863.84(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0707 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.8588. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            78177
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_min         2.991
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5538
_reflns_number_total             7135
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7135
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+1.7623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0536
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O8-H8A = O8-H8B
 0.84 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
O9A \\sim O9B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Sof(O9B)=Sof(H9BA)=Sof(H9BB)=1-FVAR(1)
 Sof(O9A)=Sof(H9AA)=Sof(H9AB)=FVAR(1)
4.a Free rotating group:
 O9A(H9AA,H9AB), O9B(H9BA,H9BB)
4.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
_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
Nd1 Nd 0.59591(2) 0.74451(2) 0.57748(2) 0.02704(4) Uani 1 1 d . . . . .
O1 O 0.51478(12) 0.84656(8) 0.47582(16) 0.0390(4) Uani 1 1 d . . . . .
O2 O 0.69755(12) 0.73221(9) 0.76527(18) 0.0440(4) Uani 1 1 d . . . . .
O3 O 0.72039(12) 0.69585(9) 0.97237(17) 0.0421(4) Uani 1 1 d . . . . .
O4 O 0.49798(12) 0.70153(9) 0.40727(17) 0.0431(4) Uani 1 1 d . . . . .
O5 O 0.45892(12) 0.73514(9) 0.20206(18) 0.0455(4) Uani 1 1 d . . . . .
O6 O 0.68865(13) 0.65584(8) 0.48852(17) 0.0434(4) Uani 1 1 d . . . . .
O7 O 0.68119(18) 0.55898(11) 0.5963(3) 0.0809(8) Uani 1 1 d . . . . .
O8 O 0.54665(16) 0.63454(10) 0.6896(2) 0.0458(5) Uani 1 1 d D . . . .
H8A H 0.5898(16) 0.6079(13) 0.672(3) 0.065(11) Uiso 1 1 d D . . . .
H8B H 0.543(2) 0.6380(17) 0.7724(11) 0.073(11) Uiso 1 1 d D . . . .
O9A O 0.4651(13) 0.9501(7) 0.9044(15) 0.089(5) Uani 0.196(5) 1 d G U P A 1
H9AA H 0.412912 0.965516 0.878272 0.134 Uiso 0.196(5) 1 d G U P A 1
H9AB H 0.498560 0.984940 0.915631 0.134 Uiso 0.196(5) 1 d G U P A 1
O9B O 0.5578(3) 1.00710(16) 0.8715(3) 0.0784(12) Uani 0.804(5) 1 d G U P A 2
H9BA H 0.538725 1.047677 0.874835 0.118 Uiso 0.804(5) 1 d G U P A 2
H9BB H 0.590486 1.002189 0.942857 0.118 Uiso 0.804(5) 1 d G U P A 2
N1 N 0.61739(15) 0.86500(10) 0.6942(2) 0.0357(5) Uani 1 1 d . . . . .
H1A H 0.622954 0.859815 0.782763 0.043 Uiso 1 1 calc R U . . .
H1B H 0.668688 0.884331 0.666012 0.043 Uiso 1 1 calc R U . . .
N2 N 0.54133(15) 0.90676(10) 0.6629(2) 0.0375(5) Uani 1 1 d . . . . .
H2 H 0.527796 0.940277 0.713535 0.045 Uiso 1 1 calc R U . . .
C1 C 0.49122(17) 0.89288(12) 0.5532(2) 0.0340(5) Uani 1 1 d . . . . .
C2 C 0.40554(19) 0.93237(13) 0.5256(3) 0.0404(6) Uani 1 1 d . . . . .
C3 C 0.3698(2) 0.97720(15) 0.6161(4) 0.0638(9) Uani 1 1 d . . . . .
H3 H 0.400974 0.985484 0.697257 0.077 Uiso 1 1 calc R U . . .
C4 C 0.2877(3) 1.00977(18) 0.5862(4) 0.0826(12) Uani 1 1 d . . . . .
H4 H 0.263758 1.039834 0.647834 0.099 Uiso 1 1 calc R U . . .
C5 C 0.2415(3) 0.9984(2) 0.4680(4) 0.0816(12) Uani 1 1 d . . . . .
H5 H 0.186033 1.020500 0.448892 0.098 Uiso 1 1 calc R U . . .
C6 C 0.2765(3) 0.9548(2) 0.3779(4) 0.0884(13) Uani 1 1 d . . . . .
H6 H 0.245438 0.947579 0.296147 0.106 Uiso 1 1 calc R U . . .
C7 C 0.3580(2) 0.92110(19) 0.4067(3) 0.0674(10) Uani 1 1 d . . . . .
H7 H 0.380805 0.890536 0.345167 0.081 Uiso 1 1 calc R U . . .
C8 C 0.74755(16) 0.70685(11) 0.8563(2) 0.0302(5) Uani 1 1 d . . . . .
C9 C 0.84561(16) 0.69064(12) 0.8278(2) 0.0326(5) Uani 1 1 d . . . . .
C10 C 0.8828(2) 0.70804(15) 0.7064(3) 0.0516(7) Uani 1 1 d . . . . .
H10 H 0.845560 0.727323 0.639160 0.062 Uiso 1 1 calc R U . . .
C11 C 0.9748(3) 0.6968(2) 0.6850(4) 0.0767(11) Uani 1 1 d . . . . .
H11 H 0.999721 0.709391 0.603887 0.092 Uiso 1 1 calc R U . . .
C12 C 1.0295(2) 0.6675(2) 0.7817(5) 0.0845(13) Uani 1 1 d . . . . .
H12 H 1.091618 0.660276 0.766402 0.101 Uiso 1 1 calc R U . . .
C13 C 0.9933(2) 0.6484(2) 0.9015(4) 0.0775(11) Uani 1 1 d . . . . .
H13 H 1.030514 0.627592 0.966935 0.093 Uiso 1 1 calc R U . . .
C14 C 0.9014(2) 0.66034(16) 0.9242(3) 0.0538(7) Uani 1 1 d . . . . .
H14 H 0.876846 0.647753 1.005655 0.065 Uiso 1 1 calc R U . . .
C15 C 0.43924(17) 0.71206(12) 0.3145(2) 0.0331(5) Uani 1 1 d . . . . .
C16 C 0.34078(17) 0.69544(12) 0.3389(2) 0.0363(6) Uani 1 1 d . . . . .
C17 C 0.3129(2) 0.68203(17) 0.4673(3) 0.0599(9) Uani 1 1 d . . . . .
H17 H 0.355693 0.681765 0.538625 0.072 Uiso 1 1 calc R U . . .
C18 C 0.2208(3) 0.6690(2) 0.4895(4) 0.0833(13) Uani 1 1 d . . . . .
H18 H 0.201637 0.661213 0.576344 0.100 Uiso 1 1 calc R U . . .
C19 C 0.1588(3) 0.6674(2) 0.3858(5) 0.0848(12) Uani 1 1 d . . . . .
H19 H 0.097220 0.658364 0.401922 0.102 Uiso 1 1 calc R U . . .
C20 C 0.1854(2) 0.6789(2) 0.2579(4) 0.0804(11) Uani 1 1 d . . . . .
H20 H 0.142400 0.677044 0.186952 0.097 Uiso 1 1 calc R U . . .
C21 C 0.2770(2) 0.69352(17) 0.2340(3) 0.0583(8) Uani 1 1 d . . . . .
H21 H 0.295244 0.702015 0.146999 0.070 Uiso 1 1 calc R U . . .
C22 C 0.7181(2) 0.59736(13) 0.5161(3) 0.0420(6) Uani 1 1 d . . . . .
C23 C 0.80131(19) 0.57391(13) 0.4432(3) 0.0409(6) Uani 1 1 d . . . . .
C24 C 0.8449(2) 0.61572(15) 0.3550(3) 0.0495(7) Uani 1 1 d . . . . .
H24 H 0.822830 0.659262 0.340446 0.059 Uiso 1 1 calc R U . . .
C25 C 0.9211(2) 0.59368(19) 0.2880(3) 0.0635(9) Uani 1 1 d . . . . .
H25 H 0.950635 0.622385 0.229282 0.076 Uiso 1 1 calc R U . . .
C26 C 0.9532(2) 0.5289(2) 0.3085(4) 0.0748(11) Uani 1 1 d . . . . .
H26 H 1.003931 0.513451 0.262570 0.090 Uiso 1 1 calc R U . . .
C27 C 0.9102(3) 0.48734(19) 0.3964(4) 0.0742(11) Uani 1 1 d . . . . .
H27 H 0.932399 0.443843 0.410937 0.089 Uiso 1 1 calc R U . . .
C28 C 0.8346(2) 0.50908(15) 0.4635(3) 0.0568(8) Uani 1 1 d . . . . .
H28 H 0.805672 0.480272 0.522715 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.5355(16) . ?
Nd1 O2 2.3607(17) . ?
Nd1 O3 2.4227(17) 4_575 ?
Nd1 O4 2.3406(17) . ?
Nd1 O5 2.4088(17) 4_576 ?
Nd1 O6 2.3987(16) . ?
Nd1 O8 2.5600(19) . ?
Nd1 N1 2.670(2) . ?
O1 C1 1.253(3) . ?
O2 C8 1.250(3) . ?
O3 C8 1.253(3) . ?
O4 C15 1.256(3) . ?
O5 C15 1.251(3) . ?
O6 C22 1.262(3) . ?
O7 C22 1.237(3) . ?
O8 H8A 0.843(10) . ?
O8 H8B 0.831(10) . ?
O9A H9AA 0.8506 . ?
O9A H9AB 0.8498 . ?
O9B H9BA 0.8510 . ?
O9B H9BB 0.8484 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 N2 1.407(3) . ?
N2 H2 0.8600 . ?
N2 C1 1.324(3) . ?
C1 C2 1.487(3) . ?
C2 C3 1.378(4) . ?
C2 C7 1.371(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.357(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.356(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.494(3) . ?
C9 C10 1.384(4) . ?
C9 C14 1.375(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.493(3) . ?
C16 C17 1.380(4) . ?
C16 C21 1.376(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.350(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.363(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.501(4) . ?
C23 C24 1.376(4) . ?
C23 C28 1.385(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(5) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O8 136.11(7) . . ?
O1 Nd1 N1 60.52(6) . . ?
O2 Nd1 O1 132.12(6) . . ?
O2 Nd1 O3 86.39(6) . 4_575 ?
O2 Nd1 O5 96.55(6) . 4_576 ?
O2 Nd1 O6 82.73(6) . . ?
O2 Nd1 O8 75.05(7) . . ?
O2 Nd1 N1 71.62(6) . . ?
O3 Nd1 O1 77.37(6) 4_575 . ?
O3 Nd1 O8 145.62(7) 4_575 . ?
O3 Nd1 N1 70.95(6) 4_575 . ?
O4 Nd1 O1 74.68(6) . . ?
O4 Nd1 O2 152.69(7) . . ?
O4 Nd1 O3 107.95(6) . 4_575 ?
O4 Nd1 O5 86.69(6) . 4_576 ?
O4 Nd1 O6 78.51(6) . . ?
O4 Nd1 O8 80.54(7) . . ?
O4 Nd1 N1 134.55(6) . . ?
O5 Nd1 O1 72.08(6) 4_576 . ?
O5 Nd1 O3 141.13(6) 4_576 4_575 ?
O5 Nd1 O8 70.85(7) 4_576 . ?
O5 Nd1 N1 73.33(6) 4_576 . ?
O6 Nd1 O1 134.03(5) . . ?
O6 Nd1 O3 76.33(6) . 4_575 ?
O6 Nd1 O5 142.54(6) . 4_576 ?
O6 Nd1 O8 72.86(6) . . ?
O6 Nd1 N1 139.15(7) . . ?
O8 Nd1 N1 126.95(6) . . ?
C1 O1 Nd1 118.03(14) . . ?
C8 O2 Nd1 162.22(16) . . ?
C8 O3 Nd1 125.02(15) . 4_576 ?
C15 O4 Nd1 148.99(17) . . ?
C15 O5 Nd1 137.45(17) . 4_575 ?
C22 O6 Nd1 141.42(17) . . ?
Nd1 O8 H8A 103(2) . . ?
Nd1 O8 H8B 113(2) . . ?
H8A O8 H8B 109(3) . . ?
H9AA O9A H9AB 104.3 . . ?
H9BA O9B H9BB 104.5 . . ?
Nd1 N1 H1A 109.6 . . ?
Nd1 N1 H1B 109.6 . . ?
H1A N1 H1B 108.1 . . ?
N2 N1 Nd1 110.41(14) . . ?
N2 N1 H1A 109.6 . . ?
N2 N1 H1B 109.6 . . ?
N1 N2 H2 121.0 . . ?
C1 N2 N1 117.9(2) . . ?
C1 N2 H2 121.0 . . ?
O1 C1 N2 120.5(2) . . ?
O1 C1 C2 120.9(2) . . ?
N2 C1 C2 118.6(2) . . ?
C3 C2 C1 123.2(3) . . ?
C7 C2 C1 118.0(2) . . ?
C7 C2 C3 118.7(3) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O2 C8 O3 123.3(2) . . ?
O2 C8 C9 119.0(2) . . ?
O3 C8 C9 117.7(2) . . ?
C10 C9 C8 120.7(2) . . ?
C14 C9 C8 120.3(2) . . ?
C14 C9 C10 118.9(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(3) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 120.8(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
O4 C15 C16 118.4(2) . . ?
O5 C15 O4 123.5(2) . . ?
O5 C15 C16 118.1(2) . . ?
C17 C16 C15 120.1(2) . . ?
C21 C16 C15 120.5(2) . . ?
C21 C16 C17 119.3(3) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.7(3) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 C20 120.1(3) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
O6 C22 C23 116.8(2) . . ?
O7 C22 O6 123.7(3) . . ?
O7 C22 C23 119.5(2) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 C28 119.1(3) . . ?
C28 C23 C22 119.9(3) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0(3) . . ?
C27 C28 H28 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8A O7 0.843(10) 1.822(12) 2.650(3) 167(3) . yes
O8 H8B O1 0.831(10) 2.103(11) 2.928(3) 172(3) 4_576 yes
O9A H9AA O7 0.85 2.32 3.027(15) 140.9 2_656 yes
O9A H9AB O9A 0.85 2.26 2.91(3) 133.4 3_677 yes
O9B H9BA O8 0.85 2.20 2.998(4) 155.0 2_656 yes
O9B H9BB O7 0.85 2.33 3.115(4) 154.3 4_576 yes
N1 H1A O4 0.89 2.54 3.077(3) 119.7 4_576 yes
N1 H1A O6 0.89 2.26 3.109(3) 160.1 4_576 yes
N2 H2 O9A 0.86 2.14 2.812(15) 134.5 . yes
N2 H2 O9B 0.86 2.09 2.881(3) 152.1 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O1 C1 N2 32.7(3) . . . . ?
Nd1 O1 C1 C2 -145.92(18) . . . . ?
Nd1 O2 C8 O3 -94.9(6) . . . . ?
Nd1 O2 C8 C9 87.1(6) . . . . ?
Nd1 O3 C8 O2 -24.9(3) 4_576 . . . ?
Nd1 O3 C8 C9 153.09(15) 4_576 . . . ?
Nd1 O4 C15 O5 75.6(4) . . . . ?
Nd1 O4 C15 C16 -105.1(3) . . . . ?
Nd1 O5 C15 O4 11.9(4) 4_575 . . . ?
Nd1 O5 C15 C16 -167.32(17) 4_575 . . . ?
Nd1 O6 C22 O7 22.1(5) . . . . ?
Nd1 O6 C22 C23 -159.46(19) . . . . ?
Nd1 N1 N2 C1 -22.8(2) . . . . ?
O1 C1 C2 C3 170.7(3) . . . . ?
O1 C1 C2 C7 -6.2(4) . . . . ?
O2 C8 C9 C10 4.9(4) . . . . ?
O2 C8 C9 C14 -177.5(2) . . . . ?
O3 C8 C9 C10 -173.2(2) . . . . ?
O3 C8 C9 C14 4.4(3) . . . . ?
O4 C15 C16 C17 12.8(4) . . . . ?
O4 C15 C16 C21 -167.4(3) . . . . ?
O5 C15 C16 C17 -167.9(3) . . . . ?
O5 C15 C16 C21 11.9(4) . . . . ?
O6 C22 C23 C24 2.6(4) . . . . ?
O6 C22 C23 C28 -176.8(3) . . . . ?
O7 C22 C23 C24 -178.9(3) . . . . ?
O7 C22 C23 C28 1.7(4) . . . . ?
N1 N2 C1 O1 -4.4(3) . . . . ?
N1 N2 C1 C2 174.2(2) . . . . ?
N2 C1 C2 C3 -7.9(4) . . . . ?
N2 C1 C2 C7 175.1(3) . . . . ?
C1 C2 C3 C4 -177.0(3) . . . . ?
C1 C2 C7 C6 178.0(3) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C2 C7 C6 0.9(5) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C5 C6 C7 1.1(7) . . . . ?
C5 C6 C7 C2 -1.4(6) . . . . ?
C7 C2 C3 C4 0.0(5) . . . . ?
C8 C9 C10 C11 175.7(3) . . . . ?
C8 C9 C14 C13 -176.6(3) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C10 C9 C14 C13 1.1(5) . . . . ?
C10 C11 C12 C13 0.3(6) . . . . ?
C11 C12 C13 C14 -1.2(6) . . . . ?
C12 C13 C14 C9 0.5(6) . . . . ?
C14 C9 C10 C11 -1.9(4) . . . . ?
C15 C16 C17 C18 177.8(3) . . . . ?
C15 C16 C21 C20 -179.1(3) . . . . ?
C16 C17 C18 C19 1.9(6) . . . . ?
C17 C16 C21 C20 0.7(5) . . . . ?
C17 C18 C19 C20 -0.3(7) . . . . ?
C18 C19 C20 C21 -1.0(7) . . . . ?
C19 C20 C21 C16 0.9(6) . . . . ?
C21 C16 C17 C18 -2.0(5) . . . . ?
C22 C23 C24 C25 -179.7(3) . . . . ?
C22 C23 C28 C27 179.5(3) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C24 C23 C28 C27 0.2(5) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 C28 0.8(6) . . . . ?
C26 C27 C28 C23 -0.4(5) . . . . ?
C28 C23 C24 C25 -0.3(4) . . . . ?

_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_11tb
_database_code_depnum_ccdc_archive 'CCDC 2064170'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 N2 O8 Tb, H2 O'
_chemical_formula_sum            'C28 H27 N2 O9 Tb'
_chemical_formula_weight         694.43
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4340(5)
_cell_length_b                   19.7062(7)
_cell_length_c                   9.9308(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.4340(10)
_cell_angle_gamma                90
_cell_volume                     2823.82(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.356
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.534
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0686 before and 0.0570 after correction. The Ratio of minimum to maximum transmission is 0.8436. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            38516
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.913
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            ?
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4381
_reflns_number_total             5549
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5549
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+1.7854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0515
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O8-H8A = O8-H8B
 0.84 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
O9A \\sim O9B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Sof(O9B)=Sof(H9BA)=Sof(H9BB)=1-FVAR(1)
 Sof(O9A)=Sof(H9AA)=Sof(H9AB)=FVAR(1)
4.a Free rotating group:
 O9A(H9AA,H9AB), O9B(H9BA,H9BB)
4.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
_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
Tb1 Tb 0.59604(2) 0.74487(2) 0.57903(2) 0.02535(5) Uani 1 1 d . . . . .
O1 O 0.51336(16) 0.84288(11) 0.4780(2) 0.0367(5) Uani 1 1 d . . . . .
O2 O 0.69796(16) 0.73354(11) 0.7567(2) 0.0399(6) Uani 1 1 d . . . . .
O3 O 0.71392(15) 0.69739(11) 0.9666(2) 0.0379(5) Uani 1 1 d . . . . .
O4 O 0.50243(15) 0.70205(12) 0.4129(2) 0.0381(5) Uani 1 1 d . . . . .
O5 O 0.46445(15) 0.73575(11) 0.2063(2) 0.0393(5) Uani 1 1 d . . . . .
O6 O 0.68942(16) 0.65880(11) 0.4897(2) 0.0386(6) Uani 1 1 d . . . . .
O7 O 0.6802(2) 0.56117(14) 0.5970(3) 0.0807(10) Uani 1 1 d . . . . .
O8 O 0.5469(2) 0.63743(13) 0.6883(3) 0.0441(6) Uani 1 1 d D . . . .
H8A H 0.593(2) 0.6118(18) 0.675(4) 0.071(15) Uiso 1 1 d D . . . .
H8B H 0.542(4) 0.638(2) 0.7722(12) 0.104(19) Uiso 1 1 d D . . . .
O9A O 0.470(2) 0.9494(12) 0.906(3) 0.081(9) Uani 0.133(6) 1 d G U P A 1
H9AA H 0.418152 0.965757 0.878273 0.121 Uiso 0.133(6) 1 d G U P A 1
H9AB H 0.500883 0.983692 0.930555 0.121 Uiso 0.133(6) 1 d G U P A 1
O9B O 0.5574(4) 1.00750(18) 0.8713(3) 0.0759(14) Uani 0.867(6) 1 d G U P A 2
H9BA H 0.538209 1.048003 0.874276 0.114 Uiso 0.867(6) 1 d G U P A 2
H9BB H 0.585379 1.001472 0.946312 0.114 Uiso 0.867(6) 1 d G U P A 2
N1 N 0.61833(18) 0.86231(12) 0.6928(2) 0.0324(6) Uani 1 1 d . . . . .
H1A H 0.623902 0.856950 0.781633 0.039 Uiso 1 1 calc R U . . .
H1B H 0.670199 0.881326 0.664252 0.039 Uiso 1 1 calc R U . . .
N2 N 0.54255(19) 0.90530(13) 0.6625(3) 0.0356(7) Uani 1 1 d . . . . .
H2 H 0.529980 0.939443 0.712794 0.043 Uiso 1 1 calc R U . . .
C1 C 0.4914(2) 0.89098(16) 0.5533(3) 0.0330(7) Uani 1 1 d . . . . .
C2 C 0.4060(2) 0.93115(16) 0.5256(3) 0.0370(8) Uani 1 1 d . . . . .
C3 C 0.3710(3) 0.97713(19) 0.6168(4) 0.0591(11) Uani 1 1 d . . . . .
H3 H 0.402683 0.985509 0.697834 0.071 Uiso 1 1 calc R U . . .
C4 C 0.2889(3) 1.0104(2) 0.5868(5) 0.0777(15) Uani 1 1 d . . . . .
H4 H 0.265331 1.041356 0.647843 0.093 Uiso 1 1 calc R U . . .
C5 C 0.2424(3) 0.9984(2) 0.4690(5) 0.0746(14) Uani 1 1 d . . . . .
H5 H 0.186671 1.020604 0.450149 0.090 Uiso 1 1 calc R U . . .
C6 C 0.2770(3) 0.9539(3) 0.3779(5) 0.0809(15) Uani 1 1 d . . . . .
H6 H 0.245944 0.946694 0.296022 0.097 Uiso 1 1 calc R U . . .
C7 C 0.3578(3) 0.9197(2) 0.4075(4) 0.0610(12) Uani 1 1 d . . . . .
H7 H 0.380091 0.888309 0.346343 0.073 Uiso 1 1 calc R U . . .
C8 C 0.7449(2) 0.70778(14) 0.8512(3) 0.0277(7) Uani 1 1 d . . . . .
C9 C 0.8441(2) 0.69040(15) 0.8282(3) 0.0302(7) Uani 1 1 d . . . . .
C10 C 0.8842(3) 0.70657(19) 0.7072(4) 0.0471(9) Uani 1 1 d . . . . .
H10 H 0.848371 0.725335 0.637531 0.057 Uiso 1 1 calc R U . . .
C11 C 0.9773(3) 0.6948(2) 0.6900(5) 0.0710(13) Uani 1 1 d . . . . .
H11 H 1.004390 0.706611 0.609312 0.085 Uiso 1 1 calc R U . . .
C12 C 1.0300(3) 0.6660(3) 0.7908(6) 0.0785(15) Uani 1 1 d . . . . .
H12 H 1.092707 0.658180 0.778405 0.094 Uiso 1 1 calc R U . . .
C13 C 0.9908(3) 0.6485(2) 0.9101(5) 0.0726(14) Uani 1 1 d . . . . .
H13 H 1.026558 0.628252 0.978262 0.087 Uiso 1 1 calc R U . . .
C14 C 0.8974(3) 0.66119(19) 0.9285(4) 0.0485(9) Uani 1 1 d . . . . .
H14 H 0.870745 0.649767 1.009680 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4437(2) 0.71274(15) 0.3192(3) 0.0293(7) Uani 1 1 d . . . . .
C16 C 0.3446(2) 0.69588(16) 0.3430(3) 0.0350(8) Uani 1 1 d . . . . .
C17 C 0.3159(3) 0.6817(2) 0.4718(4) 0.0537(10) Uani 1 1 d . . . . .
H17 H 0.358445 0.681033 0.543676 0.064 Uiso 1 1 calc R U . . .
C18 C 0.2233(3) 0.6686(3) 0.4924(5) 0.0768(15) Uani 1 1 d . . . . .
H18 H 0.203542 0.660130 0.579202 0.092 Uiso 1 1 calc R U . . .
C19 C 0.1609(3) 0.6677(3) 0.3887(6) 0.0786(15) Uani 1 1 d . . . . .
H19 H 0.098842 0.658882 0.404626 0.094 Uiso 1 1 calc R U . . .
C20 C 0.1889(3) 0.6799(3) 0.2607(5) 0.0741(14) Uani 1 1 d . . . . .
H20 H 0.146182 0.678497 0.189073 0.089 Uiso 1 1 calc R U . . .
C21 C 0.2808(3) 0.6943(2) 0.2377(4) 0.0532(10) Uani 1 1 d . . . . .
H21 H 0.299684 0.702958 0.150546 0.064 Uiso 1 1 calc R U . . .
C22 C 0.7179(3) 0.60000(17) 0.5159(3) 0.0399(8) Uani 1 1 d . . . . .
C23 C 0.8012(2) 0.57537(17) 0.4440(3) 0.0388(8) Uani 1 1 d . . . . .
C24 C 0.8460(3) 0.61717(19) 0.3555(4) 0.0465(9) Uani 1 1 d . . . . .
H24 H 0.824287 0.661057 0.340923 0.056 Uiso 1 1 calc R U . . .
C25 C 0.9230(3) 0.5947(2) 0.2879(4) 0.0589(11) Uani 1 1 d . . . . .
H25 H 0.953330 0.623654 0.229527 0.071 Uiso 1 1 calc R U . . .
C26 C 0.9544(3) 0.5296(3) 0.3074(5) 0.0695(13) Uani 1 1 d . . . . .
H26 H 1.005353 0.513889 0.261130 0.083 Uiso 1 1 calc R U . . .
C27 C 0.9101(3) 0.4878(2) 0.3956(5) 0.0699(13) Uani 1 1 d . . . . .
H27 H 0.931822 0.443846 0.409550 0.084 Uiso 1 1 calc R U . . .
C28 C 0.8341(3) 0.51005(19) 0.4636(4) 0.0532(10) Uani 1 1 d . . . . .
H28 H 0.804650 0.481127 0.522894 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.470(2) . ?
Tb1 O2 2.279(2) . ?
Tb1 O3 2.352(2) 4_575 ?
Tb1 O4 2.269(2) . ?
Tb1 O5 2.339(2) 4_576 ?
Tb1 O6 2.354(2) . ?
Tb1 O8 2.490(2) . ?
Tb1 N1 2.592(2) . ?
O1 C1 1.253(4) . ?
O2 C8 1.251(4) . ?
O3 C8 1.257(3) . ?
O4 C15 1.261(4) . ?
O5 C15 1.253(3) . ?
O6 C22 1.254(4) . ?
O7 C22 1.245(4) . ?
O8 H8A 0.844(10) . ?
O8 H8B 0.838(10) . ?
O9A H9AA 0.8481 . ?
O9A H9AB 0.8455 . ?
O9B H9BA 0.8456 . ?
O9B H9BB 0.8464 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 N2 1.410(3) . ?
N2 H2 0.8600 . ?
N2 C1 1.326(4) . ?
C1 C2 1.485(4) . ?
C2 C3 1.386(5) . ?
C2 C7 1.367(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.355(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.364(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.496(4) . ?
C9 C10 1.384(4) . ?
C9 C14 1.370(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.493(4) . ?
C16 C17 1.383(4) . ?
C16 C21 1.376(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.350(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.365(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.495(5) . ?
C23 C24 1.378(5) . ?
C23 C28 1.384(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(5) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O8 134.59(9) . . ?
O1 Tb1 N1 62.12(8) . . ?
O2 Tb1 O1 133.38(8) . . ?
O2 Tb1 O3 87.38(8) . 4_575 ?
O2 Tb1 O5 96.60(8) . 4_576 ?
O2 Tb1 O6 81.75(8) . . ?
O2 Tb1 O8 76.38(9) . . ?
O2 Tb1 N1 71.30(8) . . ?
O3 Tb1 O1 77.10(8) 4_575 . ?
O3 Tb1 O6 75.04(8) 4_575 . ?
O3 Tb1 O8 146.66(9) 4_575 . ?
O3 Tb1 N1 72.04(8) 4_575 . ?
O4 Tb1 O1 73.90(8) . . ?
O4 Tb1 O2 152.54(8) . . ?
O4 Tb1 O3 105.02(8) . 4_575 ?
O4 Tb1 O5 88.68(8) . 4_576 ?
O4 Tb1 O6 78.12(8) . . ?
O4 Tb1 O8 80.21(9) . . ?
O4 Tb1 N1 135.58(8) . . ?
O5 Tb1 O1 72.61(7) 4_576 . ?
O5 Tb1 O3 141.67(8) 4_576 4_575 ?
O5 Tb1 O6 143.29(8) 4_576 . ?
O5 Tb1 O8 70.10(9) 4_576 . ?
O5 Tb1 N1 73.28(8) 4_576 . ?
O6 Tb1 O1 133.30(7) . . ?
O6 Tb1 O8 73.95(8) . . ?
O6 Tb1 N1 137.88(8) . . ?
O8 Tb1 N1 127.06(8) . . ?
C1 O1 Tb1 118.41(19) . . ?
C8 O2 Tb1 161.3(2) . . ?
C8 O3 Tb1 129.2(2) . 4_576 ?
C15 O4 Tb1 148.4(2) . . ?
C15 O5 Tb1 139.3(2) . 4_575 ?
C22 O6 Tb1 140.8(2) . . ?
Tb1 O8 H8A 102(3) . . ?
Tb1 O8 H8B 117(3) . . ?
H8A O8 H8B 104(4) . . ?
H9AA O9A H9AB 104.3 . . ?
H9BA O9B H9BB 104.6 . . ?
Tb1 N1 H1A 109.5 . . ?
Tb1 N1 H1B 109.5 . . ?
H1A N1 H1B 108.1 . . ?
N2 N1 Tb1 110.87(18) . . ?
N2 N1 H1A 109.5 . . ?
N2 N1 H1B 109.5 . . ?
N1 N2 H2 121.3 . . ?
C1 N2 N1 117.3(3) . . ?
C1 N2 H2 121.3 . . ?
O1 C1 N2 120.3(3) . . ?
O1 C1 C2 120.9(3) . . ?
N2 C1 C2 118.7(3) . . ?
C3 C2 C1 122.8(3) . . ?
C7 C2 C1 118.3(3) . . ?
C7 C2 C3 118.9(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 120.9(4) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O2 C8 O3 123.5(3) . . ?
O2 C8 C9 118.7(3) . . ?
O3 C8 C9 117.7(3) . . ?
C10 C9 C8 120.2(3) . . ?
C14 C9 C8 120.5(3) . . ?
C14 C9 C10 119.2(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 120.7(4) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
O4 C15 C16 118.4(3) . . ?
O5 C15 O4 123.3(3) . . ?
O5 C15 C16 118.3(3) . . ?
C17 C16 C15 120.1(3) . . ?
C21 C16 C15 120.7(3) . . ?
C21 C16 C17 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.4(4) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
O6 C22 C23 117.6(3) . . ?
O7 C22 O6 123.8(3) . . ?
O7 C22 C23 118.6(3) . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 C28 118.8(3) . . ?
C28 C23 C22 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(4) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(4) . . ?
C27 C28 H28 119.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8A O7 0.844(10) 1.799(16) 2.621(4) 164(4) . yes
O8 H8B O1 0.838(10) 2.131(15) 2.955(3) 168(5) 4_576 yes
O9A H9AA O7 0.85 2.37 3.09(2) 142.1 2_656 yes
O9A H9AB O9A 0.85 2.13 2.86(5) 144.3 3_677 yes
O9B H9BA O8 0.85 2.23 3.022(4) 156.3 2_656 yes
O9B H9BB O7 0.85 2.35 3.130(5) 152.9 4_576 yes
N1 H1A O4 0.89 2.50 3.060(3) 121.7 4_576 yes
N1 H1A O6 0.89 2.27 3.125(3) 160.5 4_576 yes
N2 H2 O9A 0.86 2.13 2.80(2) 133.7 . yes
N2 H2 O9B 0.86 2.10 2.895(4) 153.8 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 N2 29.7(4) . . . . ?
Tb1 O1 C1 C2 -147.8(2) . . . . ?
Tb1 O2 C8 O3 -81.7(7) . . . . ?
Tb1 O2 C8 C9 100.4(7) . . . . ?
Tb1 O3 C8 O2 -27.5(4) 4_576 . . . ?
Tb1 O3 C8 C9 150.3(2) 4_576 . . . ?
Tb1 O4 C15 O5 76.4(5) . . . . ?
Tb1 O4 C15 C16 -104.8(4) . . . . ?
Tb1 O5 C15 O4 12.9(5) 4_575 . . . ?
Tb1 O5 C15 C16 -165.9(2) 4_575 . . . ?
Tb1 O6 C22 O7 19.6(6) . . . . ?
Tb1 O6 C22 C23 -161.1(2) . . . . ?
Tb1 N1 N2 C1 -21.8(3) . . . . ?
O1 C1 C2 C3 169.2(3) . . . . ?
O1 C1 C2 C7 -7.6(5) . . . . ?
O2 C8 C9 C10 4.0(4) . . . . ?
O2 C8 C9 C14 -179.0(3) . . . . ?
O3 C8 C9 C10 -174.0(3) . . . . ?
O3 C8 C9 C14 3.0(4) . . . . ?
O4 C15 C16 C17 12.4(5) . . . . ?
O4 C15 C16 C21 -167.7(3) . . . . ?
O5 C15 C16 C17 -168.8(3) . . . . ?
O5 C15 C16 C21 11.2(5) . . . . ?
O6 C22 C23 C24 1.9(5) . . . . ?
O6 C22 C23 C28 -177.2(3) . . . . ?
O7 C22 C23 C24 -178.7(4) . . . . ?
O7 C22 C23 C28 2.2(5) . . . . ?
N1 N2 C1 O1 -3.3(4) . . . . ?
N1 N2 C1 C2 174.3(3) . . . . ?
N2 C1 C2 C3 -8.3(5) . . . . ?
N2 C1 C2 C7 174.9(3) . . . . ?
C1 C2 C3 C4 -177.0(4) . . . . ?
C1 C2 C7 C6 178.2(4) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C2 C7 C6 1.2(6) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C4 C5 C6 C7 1.9(8) . . . . ?
C5 C6 C7 C2 -2.1(8) . . . . ?
C7 C2 C3 C4 -0.2(6) . . . . ?
C8 C9 C10 C11 175.4(3) . . . . ?
C8 C9 C14 C13 -176.4(3) . . . . ?
C9 C10 C11 C12 1.4(7) . . . . ?
C10 C9 C14 C13 0.7(6) . . . . ?
C10 C11 C12 C13 -0.1(8) . . . . ?
C11 C12 C13 C14 -0.9(8) . . . . ?
C12 C13 C14 C9 0.6(7) . . . . ?
C14 C9 C10 C11 -1.7(5) . . . . ?
C15 C16 C17 C18 177.8(4) . . . . ?
C15 C16 C21 C20 -178.8(4) . . . . ?
C16 C17 C18 C19 1.6(7) . . . . ?
C17 C16 C21 C20 1.2(6) . . . . ?
C17 C18 C19 C20 0.1(8) . . . . ?
C18 C19 C20 C21 -1.2(8) . . . . ?
C19 C20 C21 C16 0.6(7) . . . . ?
C21 C16 C17 C18 -2.2(6) . . . . ?
C22 C23 C24 C25 -179.7(3) . . . . ?
C22 C23 C28 C27 179.2(4) . . . . ?
C23 C24 C25 C26 1.1(6) . . . . ?
C24 C23 C28 C27 0.1(6) . . . . ?
C24 C25 C26 C27 -1.2(7) . . . . ?
C25 C26 C27 C28 0.7(7) . . . . ?
C26 C27 C28 C23 -0.2(7) . . . . ?
C28 C23 C24 C25 -0.5(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_17dy
_database_code_depnum_ccdc_archive 'CCDC 2064176'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H45 Dy3 O18'
_chemical_formula_sum            'C63 H45 Dy3 O18'
_chemical_formula_weight         1577.49
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4293(6)
_cell_length_b                   22.5089(10)
_cell_length_c                   22.7805(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.250(2)
_cell_angle_gamma                90
_cell_volume                     5835.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.613
_shelx_estimated_absorpt_T_min   0.483
_exptl_absorpt_coefficient_mu    3.875
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0614 before and 0.0445 after correction.
The Ratio of minimum to maximum transmission is 0.7695.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65762
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.019
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9106
_reflns_number_total             10292
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         10292
_refine_ls_number_restraints     714
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+5.4911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0410
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C16-C21 \\sim C16A-C21A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C15-C17 \\sim C15-C17A
 with sigma of 0.04
 C15-C21 \\sim C15-C21A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C16-C20 \\sim C16A-C20A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C35 \\sim C30A-C35A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
 C29-C35 \\sim C29-C35A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C57-C58 \\sim C57-C58A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 C58-C63 \\sim C58A-C63A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C57-C59 \\sim C57-C59A
 with sigma of 0.04
 C57-C63 \\sim C57-C63A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C58-C62 \\sim C58A-C62A
 with sigma of 0.04
 C59-C61 \\sim C59A-C61A
 with sigma of 0.04
 C59-C63 \\sim C59A-C63A
 with sigma of 0.04
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C61-C63 \\sim C61A-C63A
 with sigma of 0.04
2. Restrained planarity
 O5, O6, C15, C16, C17, C18, C19, C20, C21
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C58A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C63A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16A, C17A, C18A, C19A, C20A, C21A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30A, C31A, C32A, C33A, C34A, C35A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58A, C59A, C60A, C61A, C62A, C63A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=1-FVAR(2)
 Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=FVAR(2)
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=1-FVAR(3)
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=FVAR(3)
 Sof(C58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=
 Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=1-FVAR(4)
 Sof(C58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=
 Sof(H62)=Sof(C63)=Sof(H63)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17),
 C17A(H17A), C18(H18), C18A(H18A), C19(H19), C19A(H19A), C20(H20), C20A(H20A),
 C21(H21), C21A(H21A), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C31(H31), C31A(H31A), C32(H32), C32A(H32A), C33(H33), C33A(H33A), C34(H34),
 C34A(H34A), C35(H35), C35A(H35A), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C59(H59), C59A(H59A), C60(H60), C60A(H60A),
 C61(H61), C61A(H61A), C62(H62), C62A(H62A), C63(H63), C63A(H63A)
;
_atom_sites_solution_hydrogens   geom
_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
Dy1 Dy 0.66433(2) 0.61496(2) 0.71442(2) 0.03359(4) Uani 1 1 d . . . . .
Dy2 Dy 0.53425(2) 0.43177(2) 0.76710(2) 0.02896(4) Uani 1 1 d . . . . .
Dy3 Dy 0.64000(2) 0.27311(2) 0.82436(2) 0.03002(4) Uani 1 1 d . . . . .
O1 O 0.7185(2) 0.68125(10) 0.64267(10) 0.0510(6) Uani 1 1 d . . . . .
O2 O 0.8624(2) 0.70868(10) 0.59224(10) 0.0518(6) Uani 1 1 d . . . . .
O3 O 0.8500(2) 0.62369(12) 0.74983(12) 0.0626(7) Uani 1 1 d . . . . .
O4 O 0.9597(2) 0.69923(9) 0.72596(10) 0.0505(6) Uani 1 1 d . . . . .
O5 O 0.6016(2) 0.70147(9) 0.74739(11) 0.0648(7) Uani 1 1 d . . . . .
O6 O 0.69882(19) 0.78133(10) 0.72480(11) 0.0551(6) Uani 1 1 d . . . . .
O7 O 0.6295(2) 0.57683(10) 0.80077(10) 0.0517(6) Uani 1 1 d . . . . .
O8 O 0.54328(19) 0.50152(9) 0.84116(9) 0.0452(5) Uani 1 1 d . . . . .
O9 O 0.7250(2) 0.53597(9) 0.66351(10) 0.0569(6) Uani 1 1 d . . . . .
O10 O 0.68294(18) 0.45640(10) 0.71431(9) 0.0475(5) Uani 1 1 d . . . . .
O11 O 0.47856(19) 0.59027(11) 0.68315(11) 0.0601(7) Uani 1 1 d . . . . .
O12 O 0.42567(19) 0.50305(9) 0.71713(10) 0.0484(5) Uani 1 1 d . . . . .
O13 O 0.44568(19) 0.37924(9) 0.68174(9) 0.0455(5) Uani 1 1 d . . . . .
O14 O 0.56761(17) 0.32669(8) 0.73935(8) 0.0377(5) Uani 1 1 d . . . . .
O15 O 0.67499(17) 0.38402(8) 0.83155(9) 0.0380(5) Uani 1 1 d . . . . .
O16 O 0.7434(2) 0.32670(9) 0.90419(10) 0.0493(6) Uani 1 1 d . . . . .
O17 O 0.39940(18) 0.38860(9) 0.82056(10) 0.0460(5) Uani 1 1 d . . . . .
O18 O 0.46647(18) 0.30234(9) 0.85627(10) 0.0475(5) Uani 1 1 d . . . . .
C1 C 0.7714(3) 0.67875(13) 0.59552(13) 0.0412(7) Uani 1 1 d D . . . .
C2 C 0.7313(9) 0.6398(6) 0.5445(5) 0.044(2) Uani 0.63(3) 1 d D U P A 1
C2A C 0.7102(17) 0.6424(11) 0.5480(8) 0.045(3) Uani 0.37(3) 1 d D U P A 2
C3 C 0.8083(11) 0.6265(6) 0.5030(5) 0.052(2) Uani 0.63(3) 1 d D U P A 1
H3 H 0.883767 0.642360 0.506547 0.063 Uiso 0.63(3) 1 calc R U P A 1
C3A C 0.7741(18) 0.6257(9) 0.5017(8) 0.050(3) Uani 0.37(3) 1 d D U P A 2
H3A H 0.850597 0.639424 0.500345 0.060 Uiso 0.37(3) 1 calc R U P A 2
C4 C 0.7726(15) 0.5896(4) 0.4560(4) 0.068(2) Uani 0.63(3) 1 d D U P A 1
H4 H 0.824240 0.579885 0.428243 0.082 Uiso 0.63(3) 1 calc R U P A 1
C4A C 0.724(2) 0.5884(8) 0.4568(7) 0.065(4) Uani 0.37(3) 1 d D U P A 2
H4A H 0.766770 0.575389 0.426373 0.078 Uiso 0.37(3) 1 calc R U P A 2
C5 C 0.6600(17) 0.5674(4) 0.4511(4) 0.073(3) Uani 0.63(3) 1 d D U P A 1
H5 H 0.636512 0.542988 0.419253 0.087 Uiso 0.63(3) 1 calc R U P A 1
C5A C 0.609(2) 0.5720(7) 0.4601(8) 0.066(4) Uani 0.37(3) 1 d D U P A 2
H5A H 0.573260 0.546938 0.431209 0.079 Uiso 0.37(3) 1 calc R U P A 2
C6 C 0.5800(12) 0.5801(5) 0.4917(6) 0.072(3) Uani 0.63(3) 1 d D U P A 1
H6 H 0.504097 0.564860 0.487672 0.086 Uiso 0.63(3) 1 calc R U P A 1
C6A C 0.5423(18) 0.5915(9) 0.5050(8) 0.069(4) Uani 0.37(3) 1 d D U P A 2
H6A H 0.463422 0.581189 0.504444 0.083 Uiso 0.37(3) 1 calc R U P A 2
C7 C 0.6191(10) 0.6167(5) 0.5386(5) 0.058(2) Uani 0.63(3) 1 d D U P A 1
H7 H 0.567972 0.625864 0.566773 0.070 Uiso 0.63(3) 1 calc R U P A 1
C7A C 0.5936(16) 0.6258(10) 0.5497(8) 0.057(3) Uani 0.37(3) 1 d D U P A 2
H7A H 0.551258 0.637866 0.580571 0.068 Uiso 0.37(3) 1 calc R U P A 2
C8 C 0.9473(3) 0.64970(14) 0.74944(13) 0.0398(7) Uani 1 1 d . . . . .
C9 C 1.0517(3) 0.61959(12) 0.77933(13) 0.0361(7) Uani 1 1 d . . . . .
C10 C 1.1552(3) 0.64911(17) 0.79245(19) 0.0673(11) Uani 1 1 d . . . . .
H10 H 1.161756 0.688667 0.781425 0.081 Uiso 1 1 calc R U . . .
C11 C 1.2498(4) 0.6208(2) 0.8219(2) 0.0914(16) Uani 1 1 d . . . . .
H11 H 1.318835 0.641753 0.831895 0.110 Uiso 1 1 calc R U . . .
C12 C 1.2433(4) 0.5626(2) 0.8363(2) 0.0865(15) Uani 1 1 d . . . . .
H12 H 1.308321 0.543273 0.855013 0.104 Uiso 1 1 calc R U . . .
C13 C 1.1414(5) 0.5330(2) 0.8233(2) 0.0956(16) Uani 1 1 d . . . . .
H13 H 1.136271 0.493170 0.833661 0.115 Uiso 1 1 calc R U . . .
C14 C 1.0456(4) 0.56078(16) 0.79503(18) 0.0660(11) Uani 1 1 d . . . . .
H14 H 0.976079 0.539759 0.786417 0.079 Uiso 1 1 calc R U . . .
C15 C 0.6127(2) 0.75667(13) 0.74340(9) 0.0403(7) Uani 1 1 d D . . . .
C16 C 0.5153(8) 0.7936(5) 0.7626(4) 0.039(2) Uani 0.543(19) 1 d D U P B 1
C16A C 0.5120(10) 0.7945(6) 0.7557(6) 0.040(2) Uani 0.457(19) 1 d D U P B 2
C17 C 0.5154(9) 0.8549(5) 0.7605(5) 0.060(3) Uani 0.543(19) 1 d D U P B 1
H17 H 0.578411 0.874882 0.746442 0.071 Uiso 0.543(19) 1 calc R U P B 1
C17A C 0.5348(14) 0.8548(6) 0.7606(8) 0.059(3) Uani 0.457(19) 1 d D U P B 2
H17A H 0.608840 0.869665 0.755019 0.071 Uiso 0.457(19) 1 calc R U P B 2
C18 C 0.4213(9) 0.8867(5) 0.7793(6) 0.081(3) Uani 0.543(19) 1 d D U P B 1
H18 H 0.421420 0.928009 0.777626 0.098 Uiso 0.543(19) 1 calc R U P B 1
C18A C 0.4455(13) 0.8924(6) 0.7741(7) 0.069(3) Uani 0.457(19) 1 d D U P B 2
H18A H 0.459040 0.933008 0.778470 0.083 Uiso 0.457(19) 1 calc R U P B 2
C19 C 0.3281(9) 0.8573(5) 0.8003(6) 0.070(3) Uani 0.543(19) 1 d D U P B 1
H19 H 0.266179 0.878620 0.813666 0.084 Uiso 0.543(19) 1 calc R U P B 1
C19A C 0.3360(11) 0.8690(5) 0.7809(7) 0.063(3) Uani 0.457(19) 1 d D U P B 2
H19A H 0.275380 0.894567 0.788560 0.076 Uiso 0.457(19) 1 calc R U P B 2
C20 C 0.3270(8) 0.7978(5) 0.8013(6) 0.073(3) Uani 0.543(19) 1 d D U P B 1
H20 H 0.263293 0.777794 0.814618 0.087 Uiso 0.543(19) 1 calc R U P B 1
C20A C 0.3134(9) 0.8093(5) 0.7767(6) 0.057(3) Uani 0.457(19) 1 d D U P B 2
H20A H 0.240173 0.794134 0.783530 0.068 Uiso 0.457(19) 1 calc R U P B 2
C21 C 0.4197(8) 0.7661(5) 0.7829(5) 0.057(3) Uani 0.543(19) 1 d D U P B 1
H21 H 0.417602 0.724821 0.784161 0.068 Uiso 0.543(19) 1 calc R U P B 1
C21A C 0.4032(9) 0.7718(5) 0.7619(6) 0.043(2) Uani 0.457(19) 1 d D U P B 2
H21A H 0.389009 0.731468 0.756286 0.051 Uiso 0.457(19) 1 calc R U P B 2
C22 C 0.5778(3) 0.55445(13) 0.84174(13) 0.0379(7) Uani 1 1 d . . . . .
C23 C 0.5573(3) 0.59214(13) 0.89349(13) 0.0399(7) Uani 1 1 d . . . . .
C24 C 0.5625(4) 0.65351(16) 0.88955(17) 0.0649(11) Uani 1 1 d . . . . .
H24 H 0.583659 0.671338 0.855237 0.078 Uiso 1 1 calc R U . . .
C25 C 0.5363(5) 0.68829(19) 0.9368(2) 0.0940(16) Uani 1 1 d . . . . .
H25 H 0.537663 0.729469 0.933651 0.113 Uiso 1 1 calc R U . . .
C26 C 0.5084(5) 0.6627(2) 0.9880(2) 0.0891(15) Uani 1 1 d . . . . .
H26 H 0.492649 0.686358 1.019766 0.107 Uiso 1 1 calc R U . . .
C27 C 0.5037(4) 0.6029(2) 0.99231(18) 0.0795(13) Uani 1 1 d . . . . .
H27 H 0.485279 0.585552 1.027347 0.095 Uiso 1 1 calc R U . . .
C28 C 0.5260(4) 0.56725(16) 0.94506(15) 0.0593(10) Uani 1 1 d . . . . .
H28 H 0.519934 0.526193 0.948179 0.071 Uiso 1 1 calc R U . . .
C29 C 0.7180(2) 0.48074(13) 0.66922(13) 0.0382(6) Uani 1 1 d D . . . .
C30 C 0.7681(16) 0.4430(5) 0.6235(5) 0.031(2) Uani 0.52(3) 1 d D U P C 1
C30A C 0.7395(17) 0.4422(5) 0.6179(6) 0.031(3) Uani 0.48(3) 1 d D U P C 2
C31 C 0.8027(16) 0.4666(6) 0.5720(5) 0.046(3) Uani 0.52(3) 1 d D U P C 1
H31 H 0.801182 0.507462 0.566106 0.055 Uiso 0.52(3) 1 calc R U P C 1
C31A C 0.7673(18) 0.4685(6) 0.5671(6) 0.048(3) Uani 0.48(3) 1 d D U P C 2
H31A H 0.766327 0.509732 0.564103 0.057 Uiso 0.48(3) 1 calc R U P C 2
C32 C 0.8400(17) 0.4290(5) 0.5287(6) 0.065(3) Uani 0.52(3) 1 d D U P C 1
H32 H 0.863539 0.444376 0.493790 0.079 Uiso 0.52(3) 1 calc R U P C 1
C32A C 0.797(2) 0.4351(5) 0.5202(6) 0.065(3) Uani 0.48(3) 1 d D U P C 2
H32A H 0.815833 0.454025 0.486090 0.078 Uiso 0.48(3) 1 calc R U P C 2
C33 C 0.8412(17) 0.3688(5) 0.5386(7) 0.071(3) Uani 0.52(3) 1 d D U P C 1
H33 H 0.864995 0.343353 0.509745 0.085 Uiso 0.52(3) 1 calc R U P C 1
C33A C 0.7979(19) 0.3749(6) 0.5229(7) 0.068(3) Uani 0.48(3) 1 d D U P C 2
H33A H 0.820432 0.352516 0.491547 0.082 Uiso 0.48(3) 1 calc R U P C 2
C34 C 0.8083(17) 0.3455(5) 0.5899(8) 0.067(3) Uani 0.52(3) 1 d D U P C 1
H34 H 0.811646 0.304677 0.596054 0.080 Uiso 0.52(3) 1 calc R U P C 1
C34A C 0.7658(18) 0.3479(5) 0.5722(7) 0.061(3) Uani 0.48(3) 1 d D U P C 2
H34A H 0.762021 0.306645 0.573730 0.074 Uiso 0.48(3) 1 calc R U P C 2
C35 C 0.7701(16) 0.3824(5) 0.6325(7) 0.048(3) Uani 0.52(3) 1 d D U P C 1
H35 H 0.745929 0.366476 0.667097 0.058 Uiso 0.52(3) 1 calc R U P C 1
C35A C 0.7386(17) 0.3810(5) 0.6202(6) 0.046(3) Uani 0.48(3) 1 d D U P C 2
H35A H 0.719688 0.361835 0.654250 0.055 Uiso 0.48(3) 1 calc R U P C 2
C36 C 0.4030(3) 0.55102(13) 0.69068(13) 0.0380(7) Uani 1 1 d . . . . .
C37 C 0.2798(2) 0.56256(12) 0.66639(13) 0.0354(6) Uani 1 1 d . . . . .
C38 C 0.2418(3) 0.61860(15) 0.64920(17) 0.0564(9) Uani 1 1 d . . . . .
H38 H 0.294493 0.650159 0.651565 0.068 Uiso 1 1 calc R U . . .
C39 C 0.1250(4) 0.62826(18) 0.62832(17) 0.0658(11) Uani 1 1 d . . . . .
H39 H 0.099825 0.666315 0.617426 0.079 Uiso 1 1 calc R U . . .
C40 C 0.0486(3) 0.5829(2) 0.62387(16) 0.0654(11) Uani 1 1 d . . . . .
H40 H -0.029512 0.589577 0.610354 0.079 Uiso 1 1 calc R U . . .
C41 C 0.0849(3) 0.5276(2) 0.6389(2) 0.0771(12) Uani 1 1 d . . . . .
H41 H 0.032322 0.496100 0.634181 0.093 Uiso 1 1 calc R U . . .
C42 C 0.1996(3) 0.51725(16) 0.66142(17) 0.0577(9) Uani 1 1 d . . . . .
H42 H 0.222430 0.479118 0.673275 0.069 Uiso 1 1 calc R U . . .
C43 C 0.5028(3) 0.33225(13) 0.69077(13) 0.0356(7) Uani 1 1 d . . . . .
C44 C 0.4999(3) 0.28422(13) 0.64602(13) 0.0413(7) Uani 1 1 d . . . . .
C45 C 0.5899(3) 0.24344(14) 0.64636(15) 0.0499(8) Uani 1 1 d . . . . .
H45 H 0.653219 0.246102 0.674964 0.060 Uiso 1 1 calc R U . . .
C46 C 0.5875(4) 0.19884(16) 0.60494(18) 0.0682(11) Uani 1 1 d . . . . .
H46 H 0.649454 0.172095 0.604852 0.082 Uiso 1 1 calc R U . . .
C47 C 0.4927(5) 0.19431(19) 0.56388(19) 0.0843(15) Uani 1 1 d . . . . .
H47 H 0.489380 0.163303 0.536799 0.101 Uiso 1 1 calc R U . . .
C48 C 0.4029(5) 0.23454(19) 0.56197(18) 0.0829(14) Uani 1 1 d . . . . .
H48 H 0.339516 0.231148 0.533500 0.099 Uiso 1 1 calc R U . . .
C49 C 0.4067(4) 0.28070(16) 0.60295(16) 0.0644(10) Uani 1 1 d . . . . .
H49 H 0.347064 0.308908 0.601311 0.077 Uiso 1 1 calc R U . . .
C50 C 0.7313(2) 0.37769(13) 0.88214(13) 0.0353(7) Uani 1 1 d . . . . .
C51 C 0.7810(3) 0.43063(13) 0.91415(14) 0.0407(7) Uani 1 1 d . . . . .
C52 C 0.8120(3) 0.48004(14) 0.88382(16) 0.0497(8) Uani 1 1 d . . . . .
H52 H 0.804612 0.479726 0.842828 0.060 Uiso 1 1 calc R U . . .
C53 C 0.8541(4) 0.53021(17) 0.9136(2) 0.0723(12) Uani 1 1 d . . . . .
H53 H 0.877409 0.563049 0.892806 0.087 Uiso 1 1 calc R U . . .
C54 C 0.8613(4) 0.5313(2) 0.9727(3) 0.0938(16) Uani 1 1 d . . . . .
H54 H 0.886223 0.565804 0.992569 0.113 Uiso 1 1 calc R U . . .
C55 C 0.8325(5) 0.4826(2) 1.0044(2) 0.0952(16) Uani 1 1 d . . . . .
H55 H 0.839130 0.484095 1.045378 0.114 Uiso 1 1 calc R U . . .
C56 C 0.7932(3) 0.43075(18) 0.97531(17) 0.0644(10) Uani 1 1 d . . . . .
H56 H 0.775662 0.397057 0.996444 0.077 Uiso 1 1 calc R U . . .
C57 C 0.3881(3) 0.34118(13) 0.84869(13) 0.0374(7) Uani 1 1 d D . . . .
C58 C 0.2768(6) 0.3297(3) 0.8770(5) 0.0373(19) Uani 0.751(15) 1 d D U P D 1
C58A C 0.2659(15) 0.3308(8) 0.8643(15) 0.032(4) Uani 0.249(15) 1 d D U P D 2
C59 C 0.1818(6) 0.3677(3) 0.8659(4) 0.059(2) Uani 0.751(15) 1 d D U P D 1
H59 H 0.189691 0.402084 0.844086 0.071 Uiso 0.751(15) 1 calc R U P D 1
C59A C 0.2058(14) 0.3798(7) 0.8826(9) 0.039(3) Uani 0.249(15) 1 d D U P D 2
H59A H 0.241143 0.417051 0.883924 0.046 Uiso 0.249(15) 1 calc R U P D 2
C60 C 0.0748(6) 0.3545(4) 0.8874(4) 0.075(2) Uani 0.751(15) 1 d D U P D 1
H60 H 0.012839 0.381298 0.881626 0.090 Uiso 0.751(15) 1 calc R U P D 1
C60A C 0.0941(16) 0.3732(8) 0.8987(11) 0.051(4) Uani 0.249(15) 1 d D U P D 2
H60A H 0.048476 0.406506 0.904725 0.061 Uiso 0.249(15) 1 calc R U P D 2
C61 C 0.0601(7) 0.3032(4) 0.9165(5) 0.073(2) Uani 0.751(15) 1 d D U P D 1
H61 H -0.013239 0.293110 0.928121 0.088 Uiso 0.751(15) 1 calc R U P D 1
C61A C 0.0504(16) 0.3184(9) 0.9057(12) 0.053(4) Uani 0.249(15) 1 d D U P D 2
H61A H -0.024185 0.314159 0.918472 0.063 Uiso 0.249(15) 1 calc R U P D 2
C62 C 0.1528(7) 0.2665(3) 0.9287(5) 0.086(2) Uani 0.751(15) 1 d D U P D 1
H62 H 0.144182 0.232408 0.951004 0.103 Uiso 0.751(15) 1 calc R U P D 1
C62A C 0.1151(15) 0.2678(7) 0.8942(11) 0.063(4) Uani 0.249(15) 1 d D U P D 2
H62A H 0.084104 0.229948 0.898074 0.076 Uiso 0.249(15) 1 calc R U P D 2
C63 C 0.2606(6) 0.2792(3) 0.9083(4) 0.068(2) Uani 0.751(15) 1 d D U P D 1
H63 H 0.322807 0.252860 0.916083 0.082 Uiso 0.751(15) 1 calc R U P D 1
C63A C 0.2279(15) 0.2759(6) 0.8765(11) 0.055(4) Uani 0.249(15) 1 d D U P D 2
H63A H 0.276944 0.243306 0.873214 0.066 Uiso 0.249(15) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.338(2) . ?
Dy1 O3 2.209(2) . ?
Dy1 O5 2.229(2) . ?
Dy1 O7 2.216(2) . ?
Dy1 O9 2.266(2) . ?
Dy1 O11 2.247(2) . ?
Dy2 O8 2.300(2) . ?
Dy2 O10 2.240(2) . ?
Dy2 O12 2.270(2) . ?
Dy2 O13 2.417(2) . ?
Dy2 O14 2.4866(19) . ?
Dy2 O15 2.3380(19) . ?
Dy2 O17 2.268(2) . ?
Dy3 O1 2.689(2) 2_646 ?
Dy3 O2 2.392(2) 2_646 ?
Dy3 O4 2.267(2) 2_646 ?
Dy3 O6 2.249(2) 2_646 ?
Dy3 O14 2.3655(19) . ?
Dy3 O15 2.5312(19) . ?
Dy3 O16 2.401(2) . ?
Dy3 O18 2.2713(19) . ?
O1 C1 1.281(4) . ?
O2 C1 1.247(4) . ?
O3 C8 1.258(4) . ?
O4 C8 1.250(4) . ?
O5 C15 1.253(4) . ?
O6 C15 1.238(4) . ?
O7 C22 1.255(4) . ?
O8 C22 1.255(4) . ?
O9 C29 1.253(4) . ?
O10 C29 1.261(3) . ?
O11 C36 1.258(4) . ?
O12 C36 1.252(3) . ?
O13 C43 1.250(3) . ?
O14 C43 1.280(3) . ?
O15 C50 1.275(3) . ?
O16 C50 1.256(3) . ?
O17 C57 1.258(3) . ?
O18 C57 1.252(3) . ?
C1 C2 1.494(7) . ?
C1 C2A 1.481(11) . ?
C2 C3 1.383(8) . ?
C2 C7 1.379(8) . ?
C2A C3A 1.388(12) . ?
C2A C7A 1.388(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(8) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.403(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(10) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.381(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(10) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.398(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(9) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.367(12) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.482(4) . ?
C9 C10 1.366(5) . ?
C9 C14 1.375(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.353(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.352(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.487(9) . ?
C15 C16A 1.479(10) . ?
C16 C17 1.380(9) . ?
C16 C21 1.372(9) . ?
C16A C17A 1.384(11) . ?
C16A C21A 1.363(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(9) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.382(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(10) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.381(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.340(10) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.370(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(9) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.393(10) . ?
C21 H21 0.9300 . ?
C21A H21A 0.9300 . ?
C22 C23 1.488(4) . ?
C23 C24 1.386(5) . ?
C23 C28 1.378(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.351(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.498(9) . ?
C29 C30A 1.494(9) . ?
C30 C31 1.378(9) . ?
C30 C35 1.380(9) . ?
C30A C31A 1.363(10) . ?
C30A C35A 1.381(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.396(10) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.372(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(10) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.357(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.364(10) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.357(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(10) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.381(10) . ?
C35 H35 0.9300 . ?
C35A H35A 0.9300 . ?
C36 C37 1.488(4) . ?
C37 C38 1.379(4) . ?
C37 C42 1.369(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.392(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.342(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.345(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.484(4) . ?
C44 C45 1.378(5) . ?
C44 C49 1.383(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.376(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.368(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.367(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.395(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.483(4) . ?
C51 C52 1.373(4) . ?
C51 C56 1.387(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.381(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.342(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.368(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.396(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.501(6) . ?
C57 C58A 1.491(13) . ?
C58 C59 1.387(8) . ?
C58 C63 1.364(7) . ?
C58A C59A 1.384(16) . ?
C58A C63A 1.347(14) . ?
C59 H59 0.9300 . ?
C59 C60 1.389(7) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.368(14) . ?
C60 H60 0.9300 . ?
C60 C61 1.352(8) . ?
C60A H60A 0.9300 . ?
C60A C61A 1.346(16) . ?
C61 H61 0.9300 . ?
C61 C62 1.352(8) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.396(16) . ?
C62 H62 0.9300 . ?
C62 C63 1.385(7) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.398(14) . ?
C63 H63 0.9300 . ?
C63A H63A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O1 83.77(9) . . ?
O3 Dy1 O5 97.30(10) . . ?
O3 Dy1 O7 87.42(9) . . ?
O3 Dy1 O9 85.87(10) . . ?
O3 Dy1 O11 170.48(9) . . ?
O5 Dy1 O1 77.99(8) . . ?
O5 Dy1 O9 168.78(9) . . ?
O5 Dy1 O11 89.96(10) . . ?
O7 Dy1 O1 161.54(8) . . ?
O7 Dy1 O5 87.12(8) . . ?
O7 Dy1 O9 103.81(8) . . ?
O7 Dy1 O11 86.80(9) . . ?
O9 Dy1 O1 91.72(8) . . ?
O11 Dy1 O1 103.85(8) . . ?
O11 Dy1 O9 88.17(9) . . ?
O8 Dy2 O13 155.68(7) . . ?
O8 Dy2 O14 146.94(7) . . ?
O8 Dy2 O15 82.59(7) . . ?
O10 Dy2 O8 103.86(8) . . ?
O10 Dy2 O12 87.86(8) . . ?
O10 Dy2 O13 88.37(8) . . ?
O10 Dy2 O14 87.56(7) . . ?
O10 Dy2 O15 86.49(8) . . ?
O10 Dy2 O17 168.67(8) . . ?
O12 Dy2 O8 82.60(8) . . ?
O12 Dy2 O13 76.86(7) . . ?
O12 Dy2 O14 129.37(7) . . ?
O12 Dy2 O15 162.39(7) . . ?
O13 Dy2 O14 52.63(6) . . ?
O15 Dy2 O13 119.58(7) . . ?
O15 Dy2 O14 67.02(6) . . ?
O17 Dy2 O8 83.44(8) . . ?
O17 Dy2 O12 101.82(8) . . ?
O17 Dy2 O13 88.12(8) . . ?
O17 Dy2 O14 81.75(7) . . ?
O17 Dy2 O15 85.88(7) . . ?
O2 Dy3 O1 50.38(7) 2_646 2_646 ?
O2 Dy3 O15 124.04(7) 2_646 . ?
O2 Dy3 O16 75.15(8) 2_646 . ?
O4 Dy3 O1 80.73(7) 2_646 2_646 ?
O4 Dy3 O2 85.13(8) 2_646 2_646 ?
O4 Dy3 O14 80.68(7) 2_646 . ?
O4 Dy3 O15 145.62(7) 2_646 . ?
O4 Dy3 O16 160.27(8) 2_646 . ?
O4 Dy3 O18 87.76(9) 2_646 . ?
O6 Dy3 O1 72.74(7) 2_646 2_646 ?
O6 Dy3 O2 120.97(8) 2_646 2_646 ?
O6 Dy3 O4 101.86(9) 2_646 2_646 ?
O6 Dy3 O14 77.97(8) 2_646 . ?
O6 Dy3 O15 79.59(7) 2_646 . ?
O6 Dy3 O16 88.11(9) 2_646 . ?
O6 Dy3 O18 156.12(8) 2_646 . ?
O14 Dy3 O1 140.98(7) . 2_646 ?
O14 Dy3 O2 158.54(8) . 2_646 ?
O14 Dy3 O15 65.89(6) . . ?
O14 Dy3 O16 118.35(7) . . ?
O15 Dy3 O1 130.75(6) . 2_646 ?
O16 Dy3 O1 86.16(7) . 2_646 ?
O16 Dy3 O15 52.53(7) . . ?
O18 Dy3 O1 130.82(7) . 2_646 ?
O18 Dy3 O2 81.24(8) . 2_646 ?
O18 Dy3 O14 82.19(7) . . ?
O18 Dy3 O15 80.27(7) . . ?
O18 Dy3 O16 89.76(8) . . ?
Dy1 O1 Dy3 119.10(9) . 2_656 ?
C1 O1 Dy1 137.18(19) . . ?
C1 O1 Dy3 87.14(19) . 2_656 ?
C1 O2 Dy3 102.12(19) . 2_656 ?
C8 O3 Dy1 149.3(2) . . ?
C8 O4 Dy3 143.0(2) . 2_656 ?
C15 O5 Dy1 143.5(2) . . ?
C15 O6 Dy3 147.8(2) . 2_656 ?
C22 O7 Dy1 162.0(2) . . ?
C22 O8 Dy2 130.5(2) . . ?
C29 O9 Dy1 134.4(2) . . ?
C29 O10 Dy2 149.1(2) . . ?
C36 O11 Dy1 140.5(2) . . ?
C36 O12 Dy2 158.5(2) . . ?
C43 O13 Dy2 96.17(17) . . ?
Dy3 O14 Dy2 109.10(7) . . ?
C43 O14 Dy2 92.10(16) . . ?
C43 O14 Dy3 152.73(18) . . ?
Dy2 O15 Dy3 108.50(7) . . ?
C50 O15 Dy2 151.63(18) . . ?
C50 O15 Dy3 90.69(16) . . ?
C50 O16 Dy3 97.32(18) . . ?
C57 O17 Dy2 138.03(19) . . ?
C57 O18 Dy3 142.4(2) . . ?
O1 C1 Dy3 66.87(17) . 2_656 ?
O1 C1 C2 122.8(5) . . ?
O1 C1 C2A 114.2(8) . . ?
O2 C1 Dy3 53.21(16) . 2_656 ?
O2 C1 O1 119.1(3) . . ?
O2 C1 C2 118.0(5) . . ?
O2 C1 C2A 126.5(8) . . ?
C2 C1 Dy3 167.8(6) . 2_656 ?
C3 C2 C1 119.3(6) . . ?
C7 C2 C1 121.0(7) . . ?
C7 C2 C3 119.7(6) . . ?
C3A C2A C1 117.3(11) . . ?
C7A C2A C1 121.2(11) . . ?
C7A C2A C3A 121.5(10) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C2A C3A H3A 119.7 . . ?
C2A C3A C4A 120.5(11) . . ?
C4A C3A H3A 119.7 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4 120.4 . . ?
C3A C4A H4A 121.7 . . ?
C5A C4A C3A 116.6(11) . . ?
C5A C4A H4A 121.7 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(7) . . ?
C6 C5 H5 118.7 . . ?
C4A C5A H5A 118.6 . . ?
C4A C5A C6A 122.7(11) . . ?
C6A C5A H5A 118.6 . . ?
C5 C6 H6 121.6 . . ?
C5 C6 C7 116.7(7) . . ?
C7 C6 H6 121.6 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A C5A 119.9(12) . . ?
C7A C6A H6A 120.0 . . ?
C2 C7 C6 121.9(7) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C2A C7A H7A 120.7 . . ?
C6A C7A C2A 118.6(11) . . ?
C6A C7A H7A 120.7 . . ?
O3 C8 C9 117.3(3) . . ?
O4 C8 O3 123.6(3) . . ?
O4 C8 C9 119.1(3) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 C14 118.4(3) . . ?
C14 C9 C8 120.1(3) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(4) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.3(4) . . ?
C13 C14 H14 119.8 . . ?
O5 C15 C16 116.7(5) . . ?
O5 C15 C16A 118.1(6) . . ?
O6 C15 O5 124.0(3) . . ?
O6 C15 C16 119.3(5) . . ?
O6 C15 C16A 117.6(6) . . ?
C17 C16 C15 123.0(9) . . ?
C21 C16 C15 119.2(8) . . ?
C21 C16 C17 117.8(8) . . ?
C17A C16A C15 115.8(10) . . ?
C21A C16A C15 122.5(10) . . ?
C21A C16A C17A 121.7(10) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(9) . . ?
C18 C17 H17 120.0 . . ?
C16A C17A H17A 120.6 . . ?
C18A C17A C16A 118.8(11) . . ?
C18A C17A H17A 120.6 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(9) . . ?
C19 C18 H18 119.9 . . ?
C17A C18A H18A 120.5 . . ?
C19A C18A C17A 119.0(10) . . ?
C19A C18A H18A 120.5 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(8) . . ?
C20 C19 H19 120.1 . . ?
C18A C19A H19A 118.8 . . ?
C20A C19A C18A 122.3(9) . . ?
C20A C19A H19A 118.8 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(8) . . ?
C21 C20 H20 119.9 . . ?
C19A C20A H20A 120.9 . . ?
C19A C20A C21A 118.2(10) . . ?
C21A C20A H20A 120.9 . . ?
C16 C21 C20 121.9(9) . . ?
C16 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C16A C21A C20A 119.9(10) . . ?
C16A C21A H21A 120.1 . . ?
C20A C21A H21A 120.1 . . ?
O7 C22 C23 118.6(3) . . ?
O8 C22 O7 122.8(3) . . ?
O8 C22 C23 118.5(3) . . ?
C24 C23 C22 120.4(3) . . ?
C28 C23 C22 121.0(3) . . ?
C28 C23 C24 118.5(3) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 120.5(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
O9 C29 O10 122.9(3) . . ?
O9 C29 C30 117.3(5) . . ?
O9 C29 C30A 118.5(6) . . ?
O10 C29 C30 119.3(5) . . ?
O10 C29 C30A 118.2(6) . . ?
C31 C30 C29 122.1(9) . . ?
C31 C30 C35 120.4(8) . . ?
C35 C30 C29 117.4(9) . . ?
C31A C30A C29 118.8(9) . . ?
C31A C30A C35A 117.9(9) . . ?
C35A C30A C29 123.2(9) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(9) . . ?
C32 C31 H31 120.1 . . ?
C30A C31A H31A 119.5 . . ?
C30A C31A C32A 121.0(10) . . ?
C32A C31A H31A 119.5 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(10) . . ?
C33 C32 H32 120.6 . . ?
C31A C32A H32A 119.5 . . ?
C33A C32A C31A 121.0(10) . . ?
C33A C32A H32A 119.5 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(9) . . ?
C34 C33 H33 119.4 . . ?
C32A C33A H33A 120.6 . . ?
C34A C33A C32A 118.9(9) . . ?
C34A C33A H33A 120.6 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(9) . . ?
C35 C34 H34 119.9 . . ?
C33A C34A H34A 119.6 . . ?
C33A C34A C35A 120.7(10) . . ?
C35A C34A H34A 119.6 . . ?
C30 C35 H35 120.3 . . ?
C34 C35 C30 119.5(9) . . ?
C34 C35 H35 120.3 . . ?
C30A C35A C34A 120.4(10) . . ?
C30A C35A H35A 119.8 . . ?
C34A C35A H35A 119.8 . . ?
O11 C36 C37 117.7(3) . . ?
O12 C36 O11 123.8(3) . . ?
O12 C36 C37 118.5(3) . . ?
C38 C37 C36 121.9(3) . . ?
C42 C37 C36 120.3(3) . . ?
C42 C37 C38 117.8(3) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.5(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(4) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.7(4) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 120.6(3) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
O13 C43 O14 118.5(3) . . ?
O13 C43 C44 121.7(3) . . ?
O14 C43 C44 119.8(3) . . ?
C45 C44 C43 120.8(3) . . ?
C45 C44 C49 119.5(3) . . ?
C49 C44 C43 119.8(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.9(4) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.2(4) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.2(4) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.6(4) . . ?
C49 C48 H48 120.2 . . ?
C44 C49 C48 119.5(4) . . ?
C44 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
O15 C50 C51 119.6(3) . . ?
O16 C50 O15 119.5(3) . . ?
O16 C50 C51 121.0(3) . . ?
C52 C51 C50 120.6(3) . . ?
C52 C51 C56 119.8(3) . . ?
C56 C51 C50 119.6(3) . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.6(4) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(4) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.4 . . ?
C53 C54 C55 121.3(4) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.1(4) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 118.5(4) . . ?
C51 C56 H56 120.8 . . ?
C55 C56 H56 120.8 . . ?
O17 C57 C58 119.7(3) . . ?
O17 C57 C58A 113.4(8) . . ?
O18 C57 O17 123.9(3) . . ?
O18 C57 C58 116.4(4) . . ?
O18 C57 C58A 122.1(7) . . ?
C59 C58 C57 119.8(6) . . ?
C63 C58 C57 122.0(5) . . ?
C63 C58 C59 117.9(5) . . ?
C59A C58A C57 116.7(14) . . ?
C63A C58A C57 121.3(12) . . ?
C63A C58A C59A 119.4(13) . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.3(6) . . ?
C60 C59 H59 119.8 . . ?
C58A C59A H59A 120.1 . . ?
C60A C59A C58A 119.7(14) . . ?
C60A C59A H59A 120.1 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.5(6) . . ?
C61 C60 H60 119.8 . . ?
C59A C60A H60A 120.1 . . ?
C61A C60A C59A 119.8(15) . . ?
C61A C60A H60A 120.1 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.6(6) . . ?
C62 C61 H61 120.2 . . ?
C60A C61A H61A 119.4 . . ?
C60A C61A C62A 121.1(14) . . ?
C62A C61A H61A 119.4 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.6(6) . . ?
C63 C62 H62 119.7 . . ?
C61A C62A H62A 121.1 . . ?
C61A C62A C63A 117.8(13) . . ?
C63A C62A H62A 121.1 . . ?
C58 C63 C62 121.0(5) . . ?
C58 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C58A C63A C62A 120.1(13) . . ?
C58A C63A H63A 119.9 . . ?
C62A C63A H63A 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 Dy3 -131.5(3) . . . 2_656 ?
Dy1 O1 C1 O2 -121.0(3) . . . . ?
Dy1 O1 C1 C2 56.9(9) . . . . ?
Dy1 O1 C1 C2A 63.2(13) . . . . ?
Dy1 O3 C8 O4 15.9(6) . . . . ?
Dy1 O3 C8 C9 -164.9(3) . . . . ?
Dy1 O5 C15 O6 -20.3(3) . . . . ?
Dy1 O5 C15 C16 159.8(5) . . . . ?
Dy1 O5 C15 C16A 153.1(7) . . . . ?
Dy1 O7 C22 O8 73.2(7) . . . . ?
Dy1 O7 C22 C23 -107.3(6) . . . . ?
Dy1 O9 C29 O10 -9.7(5) . . . . ?
Dy1 O9 C29 C30 178.2(8) . . . . ?
Dy1 O9 C29 C30A 163.5(9) . . . . ?
Dy1 O11 C36 O12 -12.4(6) . . . . ?
Dy1 O11 C36 C37 167.8(2) . . . . ?
Dy2 O8 C22 O7 -9.4(4) . . . . ?
Dy2 O8 C22 C23 171.14(19) . . . . ?
Dy2 O10 C29 O9 75.8(5) . . . . ?
Dy2 O10 C29 C30 -112.3(9) . . . . ?
Dy2 O10 C29 C30A -97.4(10) . . . . ?
Dy2 O12 C36 O11 -0.7(8) . . . . ?
Dy2 O12 C36 C37 179.0(4) . . . . ?
Dy2 O13 C43 O14 7.9(3) . . . . ?
Dy2 O13 C43 C44 -170.1(2) . . . . ?
Dy2 O14 C43 O13 -7.7(3) . . . . ?
Dy2 O14 C43 C44 170.4(2) . . . . ?
Dy2 O15 C50 O16 133.2(3) . . . . ?
Dy2 O15 C50 C51 -46.5(5) . . . . ?
Dy2 O17 C57 O18 4.1(5) . . . . ?
Dy2 O17 C57 C58 -177.8(5) . . . . ?
Dy2 O17 C57 C58A -166.8(14) . . . . ?
Dy3 O1 C1 O2 10.5(3) 2_656 . . . ?
Dy3 O1 C1 C2 -171.6(8) 2_656 . . . ?
Dy3 O1 C1 C2A -165.3(13) 2_656 . . . ?
Dy3 O2 C1 O1 -12.1(3) 2_656 . . . ?
Dy3 O2 C1 C2 169.9(7) 2_656 . . . ?
Dy3 O2 C1 C2A 163.2(14) 2_656 . . . ?
Dy3 O4 C8 O3 0.2(5) 2_656 . . . ?
Dy3 O4 C8 C9 -179.0(2) 2_656 . . . ?
Dy3 O6 C15 O5 15.8(4) 2_656 . . . ?
Dy3 O6 C15 C16 -164.4(5) 2_656 . . . ?
Dy3 O6 C15 C16A -157.6(7) 2_656 . . . ?
Dy3 O14 C43 O13 134.1(3) . . . . ?
Dy3 O14 C43 C44 -47.8(5) . . . . ?
Dy3 O15 C50 O16 -0.4(3) . . . . ?
Dy3 O15 C50 C51 179.9(2) . . . . ?
Dy3 O16 C50 O15 0.4(3) . . . . ?
Dy3 O16 C50 C51 -179.8(2) . . . . ?
Dy3 O18 C57 O17 -13.5(5) . . . . ?
Dy3 O18 C57 C58 168.4(5) . . . . ?
Dy3 O18 C57 C58A 156.7(16) . . . . ?
Dy3 C1 C2 C3 58(3) 2_656 . . . ?
Dy3 C1 C2 C7 -123(2) 2_656 . . . ?
Dy3 C1 C2A C3A 104(3) 2_656 . . . ?
Dy3 C1 C2A C7A -76(4) 2_656 . . . ?
O1 C1 C2 C3 -162.0(9) . . . . ?
O1 C1 C2 C7 17.7(16) . . . . ?
O1 C1 C2A C3A -164.9(15) . . . . ?
O1 C1 C2A C7A 15(3) . . . . ?
O2 C1 C2 C3 15.9(14) . . . . ?
O2 C1 C2 C7 -164.4(9) . . . . ?
O2 C1 C2A C3A 20(3) . . . . ?
O2 C1 C2A C7A -160.1(15) . . . . ?
O3 C8 C9 C10 -165.7(3) . . . . ?
O3 C8 C9 C14 13.7(5) . . . . ?
O4 C8 C9 C10 13.6(5) . . . . ?
O4 C8 C9 C14 -167.0(3) . . . . ?
O5 C15 C16 C17 -179.7(6) . . . . ?
O5 C15 C16 C21 -0.5(8) . . . . ?
O5 C15 C16A C17A 169.3(11) . . . . ?
O5 C15 C16A C21A -10.6(16) . . . . ?
O6 C15 C16 C17 0.4(9) . . . . ?
O6 C15 C16 C21 179.6(5) . . . . ?
O6 C15 C16A C17A -16.9(14) . . . . ?
O6 C15 C16A C21A 163.2(10) . . . . ?
O7 C22 C23 C24 18.8(5) . . . . ?
O7 C22 C23 C28 -165.1(3) . . . . ?
O8 C22 C23 C24 -161.7(3) . . . . ?
O8 C22 C23 C28 14.4(5) . . . . ?
O9 C29 C30 C31 -10.8(17) . . . . ?
O9 C29 C30 C35 174.3(10) . . . . ?
O9 C29 C30A C31A 0.8(17) . . . . ?
O9 C29 C30A C35A 177.3(12) . . . . ?
O10 C29 C30 C31 176.8(11) . . . . ?
O10 C29 C30 C35 1.9(15) . . . . ?
O10 C29 C30A C31A 174.3(11) . . . . ?
O10 C29 C30A C35A -9.2(18) . . . . ?
O11 C36 C37 C38 -15.7(5) . . . . ?
O11 C36 C37 C42 165.5(3) . . . . ?
O12 C36 C37 C38 164.6(3) . . . . ?
O12 C36 C37 C42 -14.3(5) . . . . ?
O13 C43 C44 C45 157.2(3) . . . . ?
O13 C43 C44 C49 -21.9(5) . . . . ?
O14 C43 C44 C45 -20.8(4) . . . . ?
O14 C43 C44 C49 160.1(3) . . . . ?
O15 C50 C51 C52 -27.6(4) . . . . ?
O15 C50 C51 C56 150.7(3) . . . . ?
O16 C50 C51 C52 152.7(3) . . . . ?
O16 C50 C51 C56 -29.0(5) . . . . ?
O17 C57 C58 C59 8.0(13) . . . . ?
O17 C57 C58 C63 -179.5(7) . . . . ?
O17 C57 C58A C59A -40(3) . . . . ?
O17 C57 C58A C63A 158(2) . . . . ?
O18 C57 C58 C59 -173.8(9) . . . . ?
O18 C57 C58 C63 -1.3(11) . . . . ?
O18 C57 C58A C59A 148.5(18) . . . . ?
O18 C57 C58A C63A -13(4) . . . . ?
C1 C2 C3 C4 178.9(12) . . . . ?
C1 C2 C7 C6 -179.7(12) . . . . ?
C1 C2A C3A C4A 176(2) . . . . ?
C1 C2A C7A C6A -179(2) . . . . ?
C2 C3 C4 C5 1.1(16) . . . . ?
C2A C3A C4A C5A 3(3) . . . . ?
C3 C2 C7 C6 0.0(17) . . . . ?
C3 C4 C5 C6 -0.6(14) . . . . ?
C3A C2A C7A C6A 1(3) . . . . ?
C3A C4A C5A C6A 1(2) . . . . ?
C4 C5 C6 C7 -0.1(13) . . . . ?
C4A C5A C6A C7A -3(2) . . . . ?
C5 C6 C7 C2 0.5(15) . . . . ?
C5A C6A C7A C2A 2(3) . . . . ?
C7 C2 C3 C4 -0.8(18) . . . . ?
C7A C2A C3A C4A -4(3) . . . . ?
C8 C9 C10 C11 178.0(4) . . . . ?
C8 C9 C14 C13 -179.2(4) . . . . ?
C9 C10 C11 C12 2.5(8) . . . . ?
C10 C9 C14 C13 0.2(6) . . . . ?
C10 C11 C12 C13 -2.2(8) . . . . ?
C11 C12 C13 C14 0.9(8) . . . . ?
C12 C13 C14 C9 0.1(8) . . . . ?
C14 C9 C10 C11 -1.5(6) . . . . ?
C15 C16 C17 C18 -179.9(6) . . . . ?
C15 C16 C21 C20 179.9(6) . . . . ?
C15 C16A C17A C18A -177.8(11) . . . . ?
C15 C16A C21A C20A 176.4(10) . . . . ?
C16 C17 C18 C19 0.3(12) . . . . ?
C16A C17A C18A C19A -1(2) . . . . ?
C17 C16 C21 C20 -0.8(11) . . . . ?
C17 C18 C19 C20 -1.5(11) . . . . ?
C17A C16A C21A C20A -3.5(19) . . . . ?
C17A C18A C19A C20A 2(2) . . . . ?
C18 C19 C20 C21 1.5(11) . . . . ?
C18A C19A C20A C21A -3.5(19) . . . . ?
C19 C20 C21 C16 -0.4(11) . . . . ?
C19A C20A C21A C16A 4.1(17) . . . . ?
C21 C16 C17 C18 0.9(12) . . . . ?
C21A C16A C17A C18A 2(2) . . . . ?
C22 C23 C24 C25 176.1(4) . . . . ?
C22 C23 C28 C27 -178.0(4) . . . . ?
C23 C24 C25 C26 1.9(8) . . . . ?
C24 C23 C28 C27 -1.8(6) . . . . ?
C24 C25 C26 C27 -1.5(9) . . . . ?
C25 C26 C27 C28 -0.5(8) . . . . ?
C26 C27 C28 C23 2.2(7) . . . . ?
C28 C23 C24 C25 -0.2(6) . . . . ?
C29 C30 C31 C32 -174.8(12) . . . . ?
C29 C30 C35 C34 175.8(11) . . . . ?
C29 C30A C31A C32A 175.0(13) . . . . ?
C29 C30A C35A C34A -176.3(12) . . . . ?
C30 C31 C32 C33 0.0(19) . . . . ?
C30A C31A C32A C33A 1(2) . . . . ?
C31 C30 C35 C34 1(2) . . . . ?
C31 C32 C33 C34 -0.8(18) . . . . ?
C31A C30A C35A C34A 0(2) . . . . ?
C31A C32A C33A C34A 2.2(19) . . . . ?
C32 C33 C34 C35 1.6(18) . . . . ?
C32A C33A C34A C35A -3.7(18) . . . . ?
C33 C34 C35 C30 -1.5(19) . . . . ?
C33A C34A C35A C30A 2(2) . . . . ?
C35 C30 C31 C32 0(2) . . . . ?
C35A C30A C31A C32A -2(2) . . . . ?
C36 C37 C38 C39 -178.0(3) . . . . ?
C36 C37 C42 C41 179.9(3) . . . . ?
C37 C38 C39 C40 -1.0(6) . . . . ?
C38 C37 C42 C41 1.0(6) . . . . ?
C38 C39 C40 C41 -0.8(6) . . . . ?
C39 C40 C41 C42 2.7(7) . . . . ?
C40 C41 C42 C37 -2.9(7) . . . . ?
C42 C37 C38 C39 0.9(5) . . . . ?
C43 C44 C45 C46 180.0(3) . . . . ?
C43 C44 C49 C48 -178.3(4) . . . . ?
C44 C45 C46 C47 -1.6(6) . . . . ?
C45 C44 C49 C48 2.6(6) . . . . ?
C45 C46 C47 C48 2.5(7) . . . . ?
C46 C47 C48 C49 -0.8(7) . . . . ?
C47 C48 C49 C44 -1.8(7) . . . . ?
C49 C44 C45 C46 -0.9(5) . . . . ?
C50 C51 C52 C53 177.5(3) . . . . ?
C50 C51 C56 C55 -175.6(4) . . . . ?
C51 C52 C53 C54 -2.1(6) . . . . ?
C52 C51 C56 C55 2.7(6) . . . . ?
C52 C53 C54 C55 3.0(8) . . . . ?
C53 C54 C55 C56 -0.9(8) . . . . ?
C54 C55 C56 C51 -1.9(7) . . . . ?
C56 C51 C52 C53 -0.8(5) . . . . ?
C57 C58 C59 C60 174.0(7) . . . . ?
C57 C58 C63 C62 -173.0(8) . . . . ?
C57 C58A C59A C60A -178.8(19) . . . . ?
C57 C58A C63A C62A 177(2) . . . . ?
C58 C59 C60 C61 -3.5(13) . . . . ?
C58A C59A C60A C61A 11(4) . . . . ?
C59 C58 C63 C62 -0.4(14) . . . . ?
C59 C60 C61 C62 5.0(14) . . . . ?
C59A C58A C63A C62A 16(4) . . . . ?
C59A C60A C61A C62A -3(4) . . . . ?
C60 C61 C62 C63 -4.2(14) . . . . ?
C60A C61A C62A C63A 2(3) . . . . ?
C61 C62 C63 C58 1.9(13) . . . . ?
C61A C62A C63A C58A -8(3) . . . . ?
C63 C58 C59 C60 1.2(14) . . . . ?
C63A C58A C59A C60A -17(4) . . . . ?

_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_20yb
_database_code_depnum_ccdc_archive 'CCDC 2064179'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H15 O6 Yb'
_chemical_formula_sum            'C21 H15 O6 Yb'
_chemical_formula_weight         536.37
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2721(3)
_cell_length_b                   22.5893(7)
_cell_length_c                   23.0294(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.1110(10)
_cell_angle_gamma                90
_cell_volume                     5830.6(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      29.117
_cell_measurement_theta_min      2.560
_shelx_estimated_absorpt_T_max   0.643
_shelx_estimated_absorpt_T_min   0.389
_exptl_absorpt_coefficient_mu    4.846
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.7919.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70947
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.162
_diffrn_reflns_theta_min         2.291
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12384
_reflns_number_total             15731
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         15731
_refine_ls_number_restraints     813
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²+7.2817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0551
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Yb1-O1 \\sim Yb1-O1A
 with sigma of 0.02
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C1-C7 \\sim C1A-C7A
 with sigma of 0.04
 O1-C1 \\sim O1A-C1A
 with sigma of 0.02
 O2-C2 \\sim O2A-C2A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 O2-C1 \\sim O2A-C1A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 Yb1-C1 \\sim Yb1-C1A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 O1-C2 \\sim O1A-C2A
 with sigma of 0.04
 C59-C60 \\sim C59A-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C58-C63 \\sim C58A-C63A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 C61-C63 \\sim C61A-C63A
 with sigma of 0.04
 C57-C63 \\sim C57-C63A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C58-C62 \\sim C58A-C62A
 with sigma of 0.04
 C57-C59 \\sim C57-C59A
 with sigma of 0.04
 C59-C61 \\sim C59A-C61A
 with sigma of 0.04
 C59-C63 \\sim C59A-C63A
 with sigma of 0.04
 C57-C58 \\sim C57-C58A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C29-C35 \\sim C29-C35A
 with sigma of 0.04
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C30-C35 \\sim C30A-C35A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C16-C20 \\sim C16A-C20A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C16-C21 \\sim C16A-C21A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C15-C21 \\sim C15-C21A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C15-C17 \\sim C15-C17A
 with sigma of 0.04
2. Restrained planarity
 C58A, C59A, C60A, C61A, C62A, C63A
 with sigma of 0.1
 C2, C3, C4, C5, C6, C7
 with sigma of 0.1
 C2A, C3A, C4A, C5A, C6A, C7A
 with sigma of 0.1
 C58, C59, C60, C61, C62, C63
 with sigma of 0.1
 C30, C31, C32, C33, C34, C35
 with sigma of 0.1
 C30A, C31A, C32A, C33A, C34A, C35A
 with sigma of 0.1
 C16, C17, C18, C19, C20, C21
 with sigma of 0.1
 C16A, C17A, C18A, C19A, C20A, C21A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(O1A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq,
Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C58A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C63A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Yb1, O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Yb1, O1, O2, C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58A, C59A, C60A, C61A, C62A, C63A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30A, C31A, C32A, C33A, C34A, C35A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16A, C17A, C18A, C19A, C20A, C21A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O1A)=Sof(O2A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(1)
 Sof(C58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=
 Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=1-FVAR(2)
 Sof(C58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=
 Sof(H62)=Sof(C63)=Sof(H63)=FVAR(2)
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=1-FVAR(3)
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=FVAR(3)
 Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=1-FVAR(4)
 Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17),
 C17A(H17A), C18(H18), C18A(H18A), C19(H19), C19A(H19A), C20(H20), C20A(H20A),
 C21(H21), C21A(H21A), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C31(H31), C31A(H31A), C32(H32), C32A(H32A), C33(H33), C33A(H33A), C34(H34),
 C34A(H34A), C35(H35), C35A(H35A), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C59(H59), C59A(H59A), C60(H60), C60A(H60A),
 C61(H61), C61A(H61A), C62(H62), C62A(H62A), C63(H63), C63A(H63A)
;
_atom_sites_solution_hydrogens   geom
_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
Yb1 Yb 0.65924(2) 0.61041(2) 0.71213(2) 0.03609(4) Uani 1 1 d D . . . .
Yb2 Yb 0.53189(2) 0.42861(2) 0.76728(2) 0.03090(4) Uani 1 1 d . . . . .
Yb3 Yb 0.63829(2) 0.27545(2) 0.82649(2) 0.03264(4) Uani 1 1 d . . . . .
O1 O 0.6607(7) 0.6564(3) 0.6293(3) 0.0592(17) Uani 0.649(18) 1 d D U P A 1
O1A O 0.7024(15) 0.6702(7) 0.6399(5) 0.063(3) Uani 0.351(18) 1 d D U P A 2
O2 O 0.8149(7) 0.7085(4) 0.6059(4) 0.0479(17) Uani 0.649(18) 1 d D U P A 1
O2A O 0.8499(14) 0.7058(7) 0.5963(7) 0.052(3) Uani 0.351(18) 1 d D U P A 2
O3 O 0.8438(2) 0.62900(13) 0.74000(14) 0.0611(8) Uani 1 1 d . . . . .
O4 O 0.9623(2) 0.70254(11) 0.72115(12) 0.0484(6) Uani 1 1 d . . . . .
O5 O 0.5977(3) 0.69587(11) 0.74343(14) 0.0647(9) Uani 1 1 d . . . . .
O6 O 0.6975(2) 0.77227(11) 0.71494(13) 0.0527(7) Uani 1 1 d . . . . .
O7 O 0.6365(3) 0.57499(12) 0.79785(12) 0.0528(7) Uani 1 1 d . . . . .
O8 O 0.5462(2) 0.49972(10) 0.83538(11) 0.0449(6) Uani 1 1 d . . . . .
O9 O 0.7237(3) 0.53100(12) 0.66876(13) 0.0627(8) Uani 1 1 d . . . . .
O10 O 0.6771(2) 0.45056(12) 0.71537(11) 0.0478(6) Uani 1 1 d . . . . .
O11 O 0.4756(2) 0.58171(14) 0.68616(15) 0.0704(9) Uani 1 1 d . . . . .
O12 O 0.4162(2) 0.49610(11) 0.71921(12) 0.0496(7) Uani 1 1 d . . . . .
O13 O 0.4416(2) 0.37552(11) 0.68568(11) 0.0479(6) Uani 1 1 d . . . . .
O14 O 0.5706(2) 0.32506(10) 0.74239(10) 0.0393(6) Uani 1 1 d . . . . .
O15 O 0.6753(2) 0.38419(10) 0.83115(10) 0.0389(6) Uani 1 1 d . . . . .
O16 O 0.7331(3) 0.32855(11) 0.90602(12) 0.0552(7) Uani 1 1 d . . . . .
O17 O 0.4012(2) 0.38772(11) 0.82071(12) 0.0461(6) Uani 1 1 d . . . . .
O18 O 0.4668(2) 0.30152(11) 0.85754(12) 0.0489(7) Uani 1 1 d . . . . .
C1 C 0.7370(10) 0.6711(5) 0.5945(3) 0.0427(18) Uani 0.649(18) 1 d D U P A 1
C1A C 0.7618(19) 0.6722(10) 0.5948(7) 0.053(4) Uani 0.351(18) 1 d D U P A 2
C2 C 0.7147(9) 0.6380(4) 0.5406(3) 0.0497(19) Uani 0.649(18) 1 d D U P A 1
C2A C 0.7421(17) 0.6414(10) 0.5378(7) 0.063(4) Uani 0.351(18) 1 d D U P A 2
C3 C 0.7982(9) 0.6300(4) 0.5040(3) 0.058(2) Uani 0.649(18) 1 d D U P A 1
H3 H 0.871637 0.648603 0.512118 0.070 Uiso 0.649(18) 1 calc R U P A 1
C3A C 0.8310(17) 0.6466(10) 0.5022(7) 0.084(5) Uani 0.351(18) 1 d D U P A 2
H3A H 0.894204 0.671996 0.513390 0.101 Uiso 0.351(18) 1 calc R U P A 2
C4 C 0.7788(12) 0.5948(5) 0.4544(4) 0.085(3) Uani 0.649(18) 1 d D U P A 1
H4 H 0.838773 0.588349 0.430390 0.101 Uiso 0.649(18) 1 calc R U P A 1
C4A C 0.832(2) 0.6153(10) 0.4489(7) 0.095(5) Uani 0.351(18) 1 d D U P A 2
H4A H 0.890897 0.619241 0.424102 0.114 Uiso 0.351(18) 1 calc R U P A 2
C5 C 0.6707(14) 0.5706(5) 0.4425(5) 0.091(3) Uani 0.649(18) 1 d D U P A 1
H5 H 0.656277 0.547517 0.409088 0.110 Uiso 0.649(18) 1 calc R U P A 1
C5A C 0.737(3) 0.5793(10) 0.4383(9) 0.104(6) Uani 0.351(18) 1 d D U P A 2
H5A H 0.742261 0.553865 0.406863 0.124 Uiso 0.351(18) 1 calc R U P A 2
C6 C 0.5751(11) 0.5784(5) 0.4789(5) 0.091(3) Uani 0.649(18) 1 d D U P A 1
H6 H 0.499886 0.561986 0.469182 0.110 Uiso 0.649(18) 1 calc R U P A 1
C6A C 0.629(2) 0.5722(10) 0.4657(9) 0.096(5) Uani 0.351(18) 1 d D U P A 2
H6A H 0.561160 0.551114 0.451188 0.115 Uiso 0.351(18) 1 calc R U P A 2
C7 C 0.6015(9) 0.6113(5) 0.5289(4) 0.071(2) Uani 0.649(18) 1 d D U P A 1
H7 H 0.544613 0.616084 0.554946 0.086 Uiso 0.649(18) 1 calc R U P A 1
C7A C 0.646(2) 0.6037(10) 0.5194(9) 0.094(5) Uani 0.351(18) 1 d D U P A 2
H7A H 0.587767 0.598921 0.544904 0.113 Uiso 0.351(18) 1 calc R U P A 2
C8 C 0.9442(3) 0.65300(15) 0.74310(16) 0.0381(8) Uani 1 1 d . . . . .
C9 C 1.0468(3) 0.62151(15) 0.77517(15) 0.0365(8) Uani 1 1 d . . . . .
C10 C 1.1552(4) 0.6482(2) 0.7875(2) 0.0633(12) Uani 1 1 d . . . . .
H10 H 1.166579 0.686909 0.775367 0.076 Uiso 1 1 calc R U . . .
C11 C 1.2477(4) 0.6176(3) 0.8179(2) 0.0849(17) Uani 1 1 d . . . . .
H11 H 1.321005 0.636224 0.826626 0.102 Uiso 1 1 calc R U . . .
C12 C 1.2345(5) 0.5615(3) 0.8352(2) 0.0868(18) Uani 1 1 d . . . . .
H12 H 1.298299 0.541297 0.855056 0.104 Uiso 1 1 calc R U . . .
C13 C 1.1266(6) 0.5345(2) 0.8235(3) 0.0937(19) Uani 1 1 d . . . . .
H13 H 1.116534 0.495779 0.835625 0.112 Uiso 1 1 calc R U . . .
C14 C 1.0320(4) 0.56437(19) 0.7935(2) 0.0653(13) Uani 1 1 d . . . . .
H14 H 0.958404 0.545789 0.785858 0.078 Uiso 1 1 calc R U . . .
C15 C 0.6099(3) 0.75013(15) 0.73588(16) 0.0389(8) Uani 1 1 d D . . . .
C16 C 0.5155(9) 0.7899(4) 0.7519(7) 0.042(2) Uani 0.66(2) 1 d D U P B 1
C16A C 0.5199(16) 0.7890(6) 0.7584(13) 0.036(3) Uani 0.34(2) 1 d D U P B 2
C17 C 0.5411(10) 0.8496(4) 0.7605(6) 0.052(2) Uani 0.66(2) 1 d D U P B 1
H17 H 0.615935 0.864410 0.754705 0.063 Uiso 0.66(2) 1 calc R U P B 1
C17A C 0.5164(16) 0.8495(6) 0.7469(9) 0.038(3) Uani 0.34(2) 1 d D U P B 2
H17A H 0.574754 0.867026 0.727015 0.046 Uiso 0.34(2) 1 calc R U P B 2
C18 C 0.4541(10) 0.8866(4) 0.7778(7) 0.077(3) Uani 0.66(2) 1 d D U P B 1
H18 H 0.471481 0.926134 0.786284 0.092 Uiso 0.66(2) 1 calc R U P B 1
C18A C 0.4244(17) 0.8836(7) 0.7655(8) 0.051(4) Uani 0.34(2) 1 d D U P B 2
H18A H 0.414239 0.923059 0.754756 0.061 Uiso 0.34(2) 1 calc R U P B 2
C19 C 0.3389(9) 0.8643(4) 0.7825(7) 0.068(3) Uani 0.66(2) 1 d D U P B 1
H19 H 0.276894 0.890141 0.787982 0.081 Uiso 0.66(2) 1 calc R U P B 1
C19A C 0.3464(16) 0.8550(8) 0.8020(10) 0.059(4) Uani 0.34(2) 1 d D U P B 2
H19A H 0.299499 0.877975 0.824142 0.071 Uiso 0.34(2) 1 calc R U P B 2
C20 C 0.3183(8) 0.8056(4) 0.7792(6) 0.062(2) Uani 0.66(2) 1 d D U P B 1
H20 H 0.245967 0.790352 0.788377 0.074 Uiso 0.66(2) 1 calc R U P B 1
C20A C 0.3397(15) 0.7962(7) 0.8049(10) 0.058(4) Uani 0.34(2) 1 d D U P B 2
H20A H 0.275477 0.778202 0.820056 0.069 Uiso 0.34(2) 1 calc R U P B 2
C21 C 0.4050(7) 0.7682(4) 0.7621(5) 0.048(2) Uani 0.66(2) 1 d D U P B 1
H21 H 0.388867 0.728036 0.757418 0.057 Uiso 0.66(2) 1 calc R U P B 1
C21A C 0.4276(15) 0.7629(7) 0.7854(10) 0.047(4) Uani 0.34(2) 1 d D U P B 2
H21A H 0.426271 0.721987 0.790055 0.056 Uiso 0.34(2) 1 calc R U P B 2
C22 C 0.5824(3) 0.55217(16) 0.83755(16) 0.0391(8) Uani 1 1 d . . . . .
C23 C 0.5613(3) 0.58909(16) 0.88894(16) 0.0419(8) Uani 1 1 d . . . . .
C24 C 0.5690(4) 0.64989(19) 0.8860(2) 0.0663(13) Uani 1 1 d . . . . .
H24 H 0.590794 0.667868 0.852402 0.080 Uiso 1 1 calc R U . . .
C25 C 0.5443(6) 0.6841(2) 0.9328(3) 0.098(2) Uani 1 1 d . . . . .
H25 H 0.546499 0.725149 0.930069 0.117 Uiso 1 1 calc R U . . .
C26 C 0.5166(6) 0.6581(3) 0.9832(3) 0.0939(19) Uani 1 1 d . . . . .
H26 H 0.502884 0.681392 1.015099 0.113 Uiso 1 1 calc R U . . .
C27 C 0.5092(5) 0.5984(3) 0.9865(2) 0.0827(16) Uani 1 1 d . . . . .
H27 H 0.490405 0.580697 1.020828 0.099 Uiso 1 1 calc R U . . .
C28 C 0.5295(4) 0.5638(2) 0.93936(19) 0.0620(12) Uani 1 1 d . . . . .
H28 H 0.521542 0.522861 0.941621 0.074 Uiso 1 1 calc R U . . .
C29 C 0.7136(3) 0.47596(17) 0.67225(17) 0.0419(8) Uani 1 1 d D . . . .
C30 C 0.7362(15) 0.4400(5) 0.6202(5) 0.036(2) Uani 0.52(3) 1 d D U P C 1
C30A C 0.7613(17) 0.4388(6) 0.6263(6) 0.039(3) Uani 0.48(3) 1 d D U P C 2
C31 C 0.7628(15) 0.4681(6) 0.5698(5) 0.054(3) Uani 0.52(3) 1 d D U P C 1
H31 H 0.764765 0.509222 0.568271 0.065 Uiso 0.52(3) 1 calc R U P C 1
C31A C 0.7959(15) 0.4636(7) 0.5758(6) 0.053(3) Uani 0.48(3) 1 d D U P C 2
H31A H 0.793775 0.504527 0.570984 0.064 Uiso 0.48(3) 1 calc R U P C 2
C32 C 0.7863(18) 0.4356(5) 0.5220(6) 0.070(3) Uani 0.52(3) 1 d D U P C 1
H32 H 0.804176 0.454944 0.488324 0.084 Uiso 0.52(3) 1 calc R U P C 1
C32A C 0.8336(17) 0.4279(6) 0.5321(6) 0.066(3) Uani 0.48(3) 1 d D U P C 2
H32A H 0.857237 0.444577 0.498205 0.079 Uiso 0.48(3) 1 calc R U P C 2
C33 C 0.7838(19) 0.3758(5) 0.5233(6) 0.074(4) Uani 0.52(3) 1 d D U P C 1
H33 H 0.801921 0.354225 0.491060 0.089 Uiso 0.52(3) 1 calc R U P C 1
C33A C 0.8355(19) 0.3680(6) 0.5399(8) 0.074(4) Uani 0.48(3) 1 d D U P C 2
H33A H 0.858514 0.343522 0.510654 0.088 Uiso 0.48(3) 1 calc R U P C 2
C34 C 0.7546(17) 0.3470(5) 0.5722(6) 0.065(3) Uani 0.52(3) 1 d D U P C 1
H34 H 0.749973 0.305898 0.572540 0.079 Uiso 0.52(3) 1 calc R U P C 1
C34A C 0.8035(19) 0.3437(5) 0.5906(8) 0.068(4) Uani 0.48(3) 1 d D U P C 2
H34A H 0.806857 0.302904 0.595589 0.082 Uiso 0.48(3) 1 calc R U P C 2
C35 C 0.7322(15) 0.3787(5) 0.6206(6) 0.049(3) Uani 0.52(3) 1 d D U P C 1
H35 H 0.714198 0.358947 0.654000 0.059 Uiso 0.52(3) 1 calc R U P C 1
C35A C 0.7669(16) 0.3782(5) 0.6337(7) 0.053(3) Uani 0.48(3) 1 d D U P C 2
H35A H 0.745877 0.361108 0.667931 0.064 Uiso 0.48(3) 1 calc R U P C 2
C36 C 0.3963(3) 0.54418(16) 0.69325(16) 0.0401(8) Uani 1 1 d . . . . .
C37 C 0.2730(3) 0.55840(15) 0.66856(15) 0.0369(8) Uani 1 1 d . . . . .
C38 C 0.2414(4) 0.61314(19) 0.6461(2) 0.0654(13) Uani 1 1 d . . . . .
H38 H 0.298723 0.642691 0.645708 0.079 Uiso 1 1 calc R U . . .
C39 C 0.1234(5) 0.6247(2) 0.6238(2) 0.0741(15) Uani 1 1 d . . . . .
H39 H 0.101871 0.662201 0.609583 0.089 Uiso 1 1 calc R U . . .
C40 C 0.0420(4) 0.5819(3) 0.6229(2) 0.0732(15) Uani 1 1 d . . . . .
H40 H -0.035735 0.589337 0.606734 0.088 Uiso 1 1 calc R U . . .
C41 C 0.0703(4) 0.5287(3) 0.6448(3) 0.0899(18) Uani 1 1 d . . . . .
H41 H 0.012494 0.499265 0.644257 0.108 Uiso 1 1 calc R U . . .
C42 C 0.1854(4) 0.5172(2) 0.6684(2) 0.0701(14) Uani 1 1 d . . . . .
H42 H 0.203625 0.480191 0.684702 0.084 Uiso 1 1 calc R U . . .
C43 C 0.5023(3) 0.32977(15) 0.69444(16) 0.0382(8) Uani 1 1 d . . . . .
C44 C 0.5003(3) 0.28190(16) 0.65013(16) 0.0418(8) Uani 1 1 d . . . . .
C45 C 0.5922(4) 0.24117(16) 0.65155(18) 0.0489(10) Uani 1 1 d . . . . .
H45 H 0.655783 0.243373 0.680727 0.059 Uiso 1 1 calc R U . . .
C46 C 0.5898(5) 0.19739(19) 0.6099(2) 0.0683(13) Uani 1 1 d . . . . .
H46 H 0.652238 0.170416 0.610660 0.082 Uiso 1 1 calc R U . . .
C47 C 0.4963(6) 0.1934(2) 0.5675(2) 0.0816(16) Uani 1 1 d . . . . .
H47 H 0.494382 0.163027 0.540127 0.098 Uiso 1 1 calc R U . . .
C48 C 0.4046(6) 0.2339(2) 0.5646(2) 0.0853(17) Uani 1 1 d . . . . .
H48 H 0.341390 0.231249 0.535292 0.102 Uiso 1 1 calc R U . . .
C49 C 0.4072(4) 0.2788(2) 0.6058(2) 0.0659(13) Uani 1 1 d . . . . .
H49 H 0.346368 0.306768 0.603729 0.079 Uiso 1 1 calc R U . . .
C50 C 0.7269(3) 0.37862(16) 0.88347(16) 0.0388(8) Uani 1 1 d . . . . .
C51 C 0.7777(3) 0.43116(16) 0.91520(16) 0.0410(8) Uani 1 1 d . . . . .
C52 C 0.8136(3) 0.47969(17) 0.88551(19) 0.0489(10) Uani 1 1 d . . . . .
H52 H 0.808823 0.478986 0.844946 0.059 Uiso 1 1 calc R U . . .
C53 C 0.8565(4) 0.5292(2) 0.9154(3) 0.0706(14) Uani 1 1 d . . . . .
H53 H 0.882449 0.561544 0.895193 0.085 Uiso 1 1 calc R U . . .
C54 C 0.8610(5) 0.5308(3) 0.9743(3) 0.0909(18) Uani 1 1 d . . . . .
H54 H 0.887126 0.565068 0.994131 0.109 Uiso 1 1 calc R U . . .
C55 C 0.8279(5) 0.4831(3) 1.0050(2) 0.0922(18) Uani 1 1 d . . . . .
H55 H 0.832525 0.484613 1.045495 0.111 Uiso 1 1 calc R U . . .
C56 C 0.7872(4) 0.4320(2) 0.9754(2) 0.0643(12) Uani 1 1 d . . . . .
H56 H 0.766597 0.398800 0.995988 0.077 Uiso 1 1 calc R U . . .
C57 C 0.3877(3) 0.34075(16) 0.84897(16) 0.0395(8) Uani 1 1 d D . . . .
C58 C 0.2673(12) 0.3306(7) 0.8680(10) 0.036(3) Uani 0.40(2) 1 d D U P D 1
C58A C 0.2766(8) 0.3316(4) 0.8779(7) 0.040(2) Uani 0.60(2) 1 d D U P D 2
C59 C 0.2003(12) 0.3799(7) 0.8798(7) 0.041(3) Uani 0.40(2) 1 d D U P D 1
H59 H 0.228455 0.417722 0.873290 0.049 Uiso 0.40(2) 1 calc R U P D 1
C59A C 0.1811(9) 0.3707(5) 0.8668(6) 0.060(3) Uani 0.60(2) 1 d D U P D 2
H59A H 0.190414 0.405080 0.845464 0.072 Uiso 0.60(2) 1 calc R U P D 2
C60 C 0.0918(13) 0.3724(7) 0.9014(8) 0.053(3) Uani 0.40(2) 1 d D U P D 1
H60 H 0.046353 0.405211 0.909080 0.063 Uiso 0.40(2) 1 calc R U P D 1
C60A C 0.0721(9) 0.3587(5) 0.8875(6) 0.066(3) Uani 0.60(2) 1 d D U P D 2
H60A H 0.009999 0.385861 0.881626 0.079 Uiso 0.60(2) 1 calc R U P D 2
C61 C 0.0517(16) 0.3178(8) 0.9112(13) 0.060(4) Uani 0.40(2) 1 d D U P D 1
H61 H -0.020903 0.313376 0.926454 0.072 Uiso 0.40(2) 1 calc R U P D 1
C61A C 0.0563(13) 0.3077(6) 0.9161(10) 0.076(3) Uani 0.60(2) 1 d D U P D 2
H61A H -0.018489 0.297920 0.926791 0.091 Uiso 0.60(2) 1 calc R U P D 2
C62 C 0.1168(13) 0.2670(6) 0.8990(9) 0.064(4) Uani 0.40(2) 1 d D U P D 1
H62 H 0.086399 0.229225 0.903696 0.076 Uiso 0.40(2) 1 calc R U P D 1
C62A C 0.1501(10) 0.2707(5) 0.9291(7) 0.080(3) Uani 0.60(2) 1 d D U P D 2
H62A H 0.141086 0.237630 0.952292 0.096 Uiso 0.60(2) 1 calc R U P D 2
C63 C 0.2285(12) 0.2753(5) 0.8795(8) 0.052(3) Uani 0.40(2) 1 d D U P D 1
H63 H 0.276859 0.242771 0.874279 0.063 Uiso 0.40(2) 1 calc R U P D 1
C63A C 0.2585(9) 0.2813(4) 0.9086(6) 0.064(3) Uani 0.60(2) 1 d D U P D 2
H63A H 0.320043 0.254007 0.915793 0.077 Uiso 0.60(2) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.174(5) . ?
Yb1 O1A 2.236(10) . ?
Yb1 O3 2.152(3) . ?
Yb1 O5 2.199(3) . ?
Yb1 O7 2.171(3) . ?
Yb1 O9 2.213(3) . ?
Yb1 O11 2.191(3) . ?
Yb2 O8 2.239(2) . ?
Yb2 O10 2.184(2) . ?
Yb2 O12 2.223(2) . ?
Yb2 O13 2.366(2) . ?
Yb2 O14 2.459(2) . ?
Yb2 O15 2.297(2) . ?
Yb2 O17 2.219(2) . ?
Yb3 O1A 3.029(19) 2_646 ?
Yb3 O2 2.194(8) 2_646 ?
Yb3 O2A 2.368(15) 2_646 ?
Yb3 O4 2.222(2) 2_646 ?
Yb3 O6 2.172(2) 2_646 ?
Yb3 O14 2.297(2) . ?
Yb3 O15 2.492(2) . ?
Yb3 O16 2.349(3) . ?
Yb3 O18 2.212(2) . ?
Yb3 C1 3.209(8) 2_646 ?
Yb3 C1A 3.091(17) 2_646 ?
O1 C1 1.280(7) . ?
O1A C1A 1.295(12) . ?
O2 C1 1.227(7) . ?
O2A C1A 1.247(13) . ?
O3 C8 1.250(4) . ?
O4 C8 1.253(4) . ?
O5 C15 1.247(4) . ?
O6 C15 1.249(4) . ?
O7 C22 1.262(4) . ?
O8 C22 1.252(4) . ?
O9 C29 1.252(4) . ?
O10 C29 1.254(4) . ?
O11 C36 1.254(4) . ?
O12 C36 1.249(4) . ?
O13 C43 1.244(4) . ?
O14 C43 1.282(4) . ?
O15 C50 1.287(4) . ?
O16 C50 1.243(4) . ?
O17 C57 1.262(4) . ?
O18 C57 1.257(4) . ?
C1 C2 1.448(8) . ?
C1A C2A 1.481(13) . ?
C2 C3 1.341(9) . ?
C2 C7 1.411(9) . ?
C2A C3A 1.366(14) . ?
C2A C7A 1.409(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(9) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.415(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.337(13) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.343(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.445(13) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.441(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(10) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.423(16) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.485(5) . ?
C9 C10 1.365(5) . ?
C9 C14 1.374(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.340(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.361(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.469(7) . ?
C15 C16A 1.477(12) . ?
C16 C17 1.389(9) . ?
C16 C21 1.382(9) . ?
C16A C17A 1.392(13) . ?
C16A C21A 1.398(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(8) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.394(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.408(10) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.433(14) . ?
C19 H19 0.9300 . ?
C19 C20 1.346(9) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.332(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(8) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.358(12) . ?
C21 H21 0.9300 . ?
C21A H21A 0.9300 . ?
C22 C23 1.487(5) . ?
C23 C24 1.378(5) . ?
C23 C28 1.376(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.365(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.355(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.492(9) . ?
C29 C30A 1.495(10) . ?
C30 C31 1.385(10) . ?
C30 C35 1.384(10) . ?
C30A C31A 1.386(10) . ?
C30A C35A 1.379(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.372(10) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.391(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.351(11) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.365(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.371(11) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.373(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.371(10) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.360(11) . ?
C35 H35 0.9300 . ?
C35A H35A 0.9300 . ?
C36 C37 1.480(5) . ?
C37 C38 1.373(5) . ?
C37 C42 1.357(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.398(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.332(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.330(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.485(5) . ?
C44 C45 1.383(5) . ?
C44 C49 1.386(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.361(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.378(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.386(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.477(5) . ?
C51 C52 1.376(5) . ?
C51 C56 1.379(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.374(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.351(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.363(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.393(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.488(11) . ?
C57 C58A 1.494(8) . ?
C58 C59 1.389(13) . ?
C58 C63 1.358(13) . ?
C58A C59A 1.394(10) . ?
C58A C63A 1.365(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.378(12) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.392(9) . ?
C60 H60 0.9300 . ?
C60 C61 1.341(14) . ?
C60A H60A 0.9300 . ?
C60A C61A 1.348(11) . ?
C61 H61 0.9300 . ?
C61 C62 1.406(15) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.356(12) . ?
C62 H62 0.9300 . ?
C62 C63 1.394(12) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.378(9) . ?
C63 H63 0.9300 . ?
C63A H63A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O5 84.3(2) . . ?
O1 Yb1 O9 87.6(2) . . ?
O1 Yb1 O11 89.8(2) . . ?
O3 Yb1 O1 94.1(2) . . ?
O3 Yb1 O1A 79.8(5) . . ?
O3 Yb1 O5 93.41(12) . . ?
O3 Yb1 O7 90.28(11) . . ?
O3 Yb1 O9 86.52(11) . . ?
O3 Yb1 O11 173.94(11) . . ?
O5 Yb1 O1A 79.3(4) . . ?
O5 Yb1 O9 171.83(11) . . ?
O7 Yb1 O1 170.8(2) . . ?
O7 Yb1 O1A 162.8(5) . . ?
O7 Yb1 O5 87.33(10) . . ?
O7 Yb1 O9 100.83(10) . . ?
O7 Yb1 O11 86.52(12) . . ?
O9 Yb1 O1A 92.7(4) . . ?
O11 Yb1 O1A 104.5(5) . . ?
O11 Yb1 O5 91.58(12) . . ?
O11 Yb1 O9 89.03(12) . . ?
O8 Yb2 O13 155.91(9) . . ?
O8 Yb2 O14 147.63(8) . . ?
O8 Yb2 O15 82.62(9) . . ?
O10 Yb2 O8 102.61(10) . . ?
O10 Yb2 O12 90.34(10) . . ?
O10 Yb2 O13 87.95(10) . . ?
O10 Yb2 O14 85.78(9) . . ?
O10 Yb2 O15 86.13(9) . . ?
O10 Yb2 O17 168.09(9) . . ?
O12 Yb2 O8 81.47(9) . . ?
O12 Yb2 O13 76.83(9) . . ?
O12 Yb2 O14 130.21(9) . . ?
O12 Yb2 O15 162.52(9) . . ?
O13 Yb2 O14 53.46(8) . . ?
O15 Yb2 O13 120.06(8) . . ?
O15 Yb2 O14 66.63(8) . . ?
O17 Yb2 O8 85.00(9) . . ?
O17 Yb2 O12 99.94(10) . . ?
O17 Yb2 O13 88.55(10) . . ?
O17 Yb2 O14 82.99(8) . . ?
O17 Yb2 O15 85.78(9) . . ?
O1A Yb3 C1A 24.4(3) 2_646 2_646 ?
O2 Yb3 O1A 35.6(3) 2_646 2_646 ?
O2 Yb3 O2A 11.2(3) 2_646 2_646 ?
O2 Yb3 O4 84.9(2) 2_646 2_646 ?
O2 Yb3 O14 165.5(2) 2_646 . ?
O2 Yb3 O15 128.5(2) 2_646 . ?
O2 Yb3 O16 75.1(2) 2_646 . ?
O2 Yb3 O18 96.1(2) 2_646 . ?
O2 Yb3 C1 14.9(2) 2_646 2_646 ?
O2 Yb3 C1A 11.2(3) 2_646 2_646 ?
O2A Yb3 O15 128.8(4) 2_646 . ?
O2A Yb3 C1A 21.6(3) 2_646 2_646 ?
O4 Yb3 O1A 78.6(3) 2_646 2_646 ?
O4 Yb3 O2A 82.1(4) 2_646 2_646 ?
O4 Yb3 O14 80.74(9) 2_646 . ?
O4 Yb3 O15 145.71(9) 2_646 . ?
O4 Yb3 O16 158.33(9) 2_646 . ?
O4 Yb3 C1 84.6(2) 2_646 2_646 ?
O4 Yb3 C1A 82.3(5) 2_646 2_646 ?
O6 Yb3 O1A 64.9(2) 2_646 2_646 ?
O6 Yb3 O2 97.9(2) 2_646 2_646 ?
O6 Yb3 O2A 109.0(4) 2_646 2_646 ?
O6 Yb3 O4 99.93(10) 2_646 2_646 ?
O6 Yb3 O14 82.40(10) 2_646 . ?
O6 Yb3 O15 84.55(9) 2_646 . ?
O6 Yb3 O16 91.22(11) 2_646 . ?
O6 Yb3 O18 165.04(10) 2_646 . ?
O6 Yb3 C1 83.25(18) 2_646 2_646 ?
O6 Yb3 C1A 87.6(3) 2_646 2_646 ?
O14 Yb3 O1A 137.1(2) . 2_646 ?
O14 Yb3 O2A 160.9(4) . 2_646 ?
O14 Yb3 O15 66.07(8) . . ?
O14 Yb3 O16 119.41(9) . . ?
O14 Yb3 C1 157.33(16) . 2_646 ?
O14 Yb3 C1A 158.5(4) . 2_646 ?
O15 Yb3 O1A 132.1(3) . 2_646 ?
O15 Yb3 C1 129.7(2) . 2_646 ?
O15 Yb3 C1A 132.0(5) . 2_646 ?
O16 Yb3 O1A 89.6(2) . 2_646 ?
O16 Yb3 O2A 76.7(4) . 2_646 ?
O16 Yb3 O15 53.34(8) . . ?
O16 Yb3 C1 78.3(2) . 2_646 ?
O16 Yb3 C1A 79.7(5) . 2_646 ?
O18 Yb3 O1A 129.9(2) . 2_646 ?
O18 Yb3 O2A 85.1(4) . 2_646 ?
O18 Yb3 O4 86.52(10) . 2_646 ?
O18 Yb3 O14 85.38(9) . . ?
O18 Yb3 O15 82.62(9) . . ?
O18 Yb3 O16 87.29(10) . . ?
O18 Yb3 C1 110.95(17) . 2_646 ?
O18 Yb3 C1A 106.7(3) . 2_646 ?
C1 O1 Yb1 137.9(7) . . ?
Yb1 O1A Yb3 117.0(6) . 2_656 ?
C1A O1A Yb1 142.2(14) . . ?
C1 O2 Yb3 137.7(6) . 2_656 ?
C8 O3 Yb1 160.4(3) . . ?
C8 O4 Yb3 139.9(2) . 2_656 ?
C15 O5 Yb1 140.7(2) . . ?
C15 O6 Yb3 158.3(2) . 2_656 ?
C22 O7 Yb1 157.3(3) . . ?
C22 O8 Yb2 134.9(2) . . ?
C29 O9 Yb1 137.7(3) . . ?
C29 O10 Yb2 150.0(2) . . ?
C36 O11 Yb1 146.0(3) . . ?
C36 O12 Yb2 154.2(2) . . ?
C43 O13 Yb2 96.3(2) . . ?
Yb3 O14 Yb2 108.60(9) . . ?
C43 O14 Yb2 90.95(19) . . ?
C43 O14 Yb3 151.9(2) . . ?
Yb2 O15 Yb3 107.45(9) . . ?
C50 O15 Yb2 149.2(2) . . ?
C50 O15 Yb3 90.0(2) . . ?
C50 O16 Yb3 98.0(2) . . ?
C57 O17 Yb2 139.4(2) . . ?
C57 O18 Yb3 140.0(2) . . ?
O1 C1 Yb3 96.8(5) . 2_656 ?
O1 C1 C2 109.6(7) . . ?
O2 C1 Yb3 27.4(4) . 2_656 ?
O2 C1 O1 123.9(7) . . ?
O2 C1 C2 126.5(7) . . ?
C2 C1 Yb3 153.0(5) . 2_656 ?
O1A C1A C2A 130.8(15) . . ?
O2A C1A O1A 118.5(13) . . ?
O2A C1A C2A 110.7(13) . . ?
C3 C2 C1 122.6(7) . . ?
C3 C2 C7 120.2(7) . . ?
C7 C2 C1 117.1(7) . . ?
C3A C2A C1A 116.2(13) . . ?
C3A C2A C7A 117.5(13) . . ?
C7A C2A C1A 126.0(14) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.3(8) . . ?
C4 C3 H3 118.8 . . ?
C2A C3A H3A 118.4 . . ?
C2A C3A C4A 123.3(15) . . ?
C4A C3A H3A 118.4 . . ?
C3 C4 H4 121.2 . . ?
C5 C4 C3 117.5(10) . . ?
C5 C4 H4 121.2 . . ?
C3A C4A H4A 123.7 . . ?
C5A C4A C3A 112.6(16) . . ?
C5A C4A H4A 123.7 . . ?
C4 C5 H5 118.3 . . ?
C4 C5 C6 123.5(9) . . ?
C6 C5 H5 118.3 . . ?
C4A C5A H5A 113.6 . . ?
C4A C5A C6A 132.8(17) . . ?
C6A C5A H5A 113.6 . . ?
C5 C6 H6 121.9 . . ?
C7 C6 C5 116.2(8) . . ?
C7 C6 H6 121.9 . . ?
C5A C6A H6A 126.7 . . ?
C7A C6A C5A 106.5(15) . . ?
C7A C6A H6A 126.7 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.1(8) . . ?
C6 C7 H7 119.9 . . ?
C2A C7A C6A 126.3(16) . . ?
C2A C7A H7A 116.9 . . ?
C6A C7A H7A 116.9 . . ?
O3 C8 O4 123.3(3) . . ?
O3 C8 C9 118.2(3) . . ?
O4 C8 C9 118.5(3) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 C14 119.1(4) . . ?
C14 C9 C8 119.3(3) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.3(5) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.0(5) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O5 C15 O6 123.4(3) . . ?
O5 C15 C16 118.2(5) . . ?
O5 C15 C16A 116.4(7) . . ?
O6 C15 C16 118.4(5) . . ?
O6 C15 C16A 119.9(7) . . ?
C17 C16 C15 119.0(8) . . ?
C21 C16 C15 121.1(7) . . ?
C21 C16 C17 119.8(7) . . ?
C17A C16A C15 121.5(12) . . ?
C17A C16A C21A 119.4(11) . . ?
C21A C16A C15 118.5(11) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.1(8) . . ?
C18 C17 H17 120.4 . . ?
C16A C17A H17A 120.3 . . ?
C16A C17A C18A 119.4(12) . . ?
C18A C17A H17A 120.3 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(8) . . ?
C19 C18 H18 120.2 . . ?
C17A C18A H18A 121.5 . . ?
C17A C18A C19A 117.0(13) . . ?
C19A C18A H18A 121.5 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(8) . . ?
C20 C19 H19 119.9 . . ?
C18A C19A H19A 119.4 . . ?
C20A C19A C18A 121.3(13) . . ?
C20A C19A H19A 119.4 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.7(7) . . ?
C21 C20 H20 120.2 . . ?
C19A C20A H20A 120.4 . . ?
C19A C20A C21A 119.3(13) . . ?
C21A C20A H20A 120.4 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.7(7) . . ?
C20 C21 H21 119.7 . . ?
C16A C21A H21A 119.4 . . ?
C20A C21A C16A 121.1(12) . . ?
C20A C21A H21A 119.4 . . ?
O7 C22 C23 118.6(3) . . ?
O8 C22 O7 122.5(3) . . ?
O8 C22 C23 118.9(3) . . ?
C24 C23 C22 120.2(4) . . ?
C28 C23 C22 121.1(4) . . ?
C28 C23 C24 118.6(4) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(5) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.6(4) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
O9 C29 O10 123.0(4) . . ?
O9 C29 C30 117.7(6) . . ?
O9 C29 C30A 118.1(7) . . ?
O10 C29 C30 119.0(6) . . ?
O10 C29 C30A 118.5(7) . . ?
C31 C30 C29 119.6(9) . . ?
C35 C30 C29 122.1(9) . . ?
C35 C30 C31 118.3(9) . . ?
C31A C30A C29 121.4(10) . . ?
C35A C30A C29 119.0(10) . . ?
C35A C30A C31A 119.5(9) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(10) . . ?
C32 C31 H31 119.8 . . ?
C30A C31A H31A 119.7 . . ?
C30A C31A C32A 120.5(11) . . ?
C32A C31A H31A 119.7 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(10) . . ?
C33 C32 H32 119.7 . . ?
C31A C32A H32A 120.6 . . ?
C33A C32A C31A 118.8(11) . . ?
C33A C32A H32A 120.6 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(9) . . ?
C34 C33 H33 119.9 . . ?
C32A C33A H33A 119.8 . . ?
C32A C33A C34A 120.4(10) . . ?
C34A C33A H33A 119.8 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(10) . . ?
C35 C34 H34 120.0 . . ?
C33A C34A H34A 119.3 . . ?
C35A C34A C33A 121.3(11) . . ?
C35A C34A H34A 119.3 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.5(9) . . ?
C34 C35 H35 119.7 . . ?
C30A C35A H35A 120.3 . . ?
C34A C35A C30A 119.4(11) . . ?
C34A C35A H35A 120.3 . . ?
O11 C36 C37 117.1(3) . . ?
O12 C36 O11 123.8(3) . . ?
O12 C36 C37 119.1(3) . . ?
C38 C37 C36 122.4(3) . . ?
C42 C37 C36 120.4(3) . . ?
C42 C37 C38 117.2(4) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(5) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.9(5) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 121.8(4) . . ?
C37 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
O13 C43 O14 118.6(3) . . ?
O13 C43 C44 121.7(3) . . ?
O14 C43 C44 119.7(3) . . ?
C45 C44 C43 120.8(3) . . ?
C45 C44 C49 119.4(4) . . ?
C49 C44 C43 119.9(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.1(4) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.3(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.7(4) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.5(5) . . ?
C49 C48 H48 120.3 . . ?
C44 C49 H49 120.0 . . ?
C48 C49 C44 120.0(5) . . ?
C48 C49 H49 120.0 . . ?
O15 C50 C51 119.8(3) . . ?
O16 C50 O15 118.6(3) . . ?
O16 C50 C51 121.5(3) . . ?
C52 C51 C50 120.9(3) . . ?
C52 C51 C56 119.6(4) . . ?
C56 C51 C50 119.5(4) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 119.9(5) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.0(5) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.7(5) . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 119.3(5) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
O17 C57 C58 116.4(6) . . ?
O17 C57 C58A 119.9(5) . . ?
O18 C57 O17 123.5(3) . . ?
O18 C57 C58 119.9(6) . . ?
O18 C57 C58A 116.5(5) . . ?
C59 C58 C57 117.8(11) . . ?
C63 C58 C57 121.5(10) . . ?
C63 C58 C59 120.4(11) . . ?
C59A C58A C57 119.9(8) . . ?
C63A C58A C57 121.6(7) . . ?
C63A C58A C59A 117.9(8) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.6(12) . . ?
C60 C59 H59 120.2 . . ?
C58A C59A H59A 119.8 . . ?
C60A C59A C58A 120.4(9) . . ?
C60A C59A H59A 119.8 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.1(13) . . ?
C61 C60 H60 119.9 . . ?
C59A C60A H60A 119.9 . . ?
C61A C60A C59A 120.1(9) . . ?
C61A C60A H60A 119.9 . . ?
C60 C61 H61 119.2 . . ?
C60 C61 C62 121.6(13) . . ?
C62 C61 H61 119.2 . . ?
C60A C61A H61A 120.2 . . ?
C60A C61A C62A 119.6(10) . . ?
C62A C61A H61A 120.2 . . ?
C61 C62 H62 121.2 . . ?
C63 C62 C61 117.6(12) . . ?
C63 C62 H62 121.2 . . ?
C61A C62A H62A 119.5 . . ?
C61A C62A C63A 121.1(9) . . ?
C63A C62A H62A 119.5 . . ?
C58 C63 C62 120.5(11) . . ?
C58 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C58A C63A C62A 120.6(8) . . ?
C58A C63A H63A 119.7 . . ?
C62A C63A H63A 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O1 C1 Yb3 -73.3(10) . . . 2_656 ?
Yb1 O1 C1 O2 -68.8(16) . . . . ?
Yb1 O1 C1 C2 112.3(10) . . . . ?
Yb1 O1A C1A Yb3 -122.4(19) . . . 2_656 ?
Yb1 O1A C1A O2A -112(2) . . . . ?
Yb1 O1A C1A C2A 69(4) . . . . ?
Yb1 O3 C8 O4 15.4(10) . . . . ?
Yb1 O3 C8 C9 -165.5(6) . . . . ?
Yb1 O5 C15 O6 -21.9(7) . . . . ?
Yb1 O5 C15 C16 157.5(8) . . . . ?
Yb1 O5 C15 C16A 164.0(13) . . . . ?
Yb1 O7 C22 O8 69.4(8) . . . . ?
Yb1 O7 C22 C23 -110.8(6) . . . . ?
Yb1 O9 C29 O10 -16.5(7) . . . . ?
Yb1 O9 C29 C30 158.0(8) . . . . ?
Yb1 O9 C29 C30A 171.2(9) . . . . ?
Yb1 O11 C36 O12 -13.8(8) . . . . ?
Yb1 O11 C36 C37 166.8(4) . . . . ?
Yb2 O8 C22 O7 -9.1(6) . . . . ?
Yb2 O8 C22 C23 171.1(2) . . . . ?
Yb2 O10 C29 O9 71.5(7) . . . . ?
Yb2 O10 C29 C30 -102.9(9) . . . . ?
Yb2 O10 C29 C30A -116.2(10) . . . . ?
Yb2 O12 C36 O11 -0.7(9) . . . . ?
Yb2 O12 C36 C37 178.7(4) . . . . ?
Yb2 O13 C43 O14 8.7(4) . . . . ?
Yb2 O13 C43 C44 -169.2(3) . . . . ?
Yb2 O14 C43 O13 -8.3(3) . . . . ?
Yb2 O14 C43 C44 169.7(3) . . . . ?
Yb2 O15 C50 O16 124.9(4) . . . . ?
Yb2 O15 C50 C51 -55.3(6) . . . . ?
Yb2 O17 C57 O18 6.7(6) . . . . ?
Yb2 O17 C57 C58 -167.9(10) . . . . ?
Yb2 O17 C57 C58A -177.7(7) . . . . ?
Yb3 O1A C1A O2A 10.0(19) 2_656 . . . ?
Yb3 O1A C1A C2A -168(3) 2_656 . . . ?
Yb3 O2 C1 O1 -9.6(18) 2_656 . . . ?
Yb3 O2 C1 C2 169.0(9) 2_656 . . . ?
Yb3 O2A C1A O1A -14(3) 2_656 . . . ?
Yb3 O2A C1A C2A 164.9(16) 2_656 . . . ?
Yb3 O4 C8 O3 3.0(6) 2_656 . . . ?
Yb3 O4 C8 C9 -176.1(2) 2_656 . . . ?
Yb3 O6 C15 O5 8.2(10) 2_656 . . . ?
Yb3 O6 C15 C16 -171.1(9) 2_656 . . . ?
Yb3 O6 C15 C16A -177.8(15) 2_656 . . . ?
Yb3 O14 C43 O13 126.8(4) . . . . ?
Yb3 O14 C43 C44 -55.2(6) . . . . ?
Yb3 O15 C50 O16 -1.1(3) . . . . ?
Yb3 O15 C50 C51 178.6(3) . . . . ?
Yb3 O16 C50 O15 1.1(4) . . . . ?
Yb3 O16 C50 C51 -178.6(3) . . . . ?
Yb3 O18 C57 O17 -12.9(6) . . . . ?
Yb3 O18 C57 C58 161.6(11) . . . . ?
Yb3 O18 C57 C58A 171.4(7) . . . . ?
Yb3 C1 C2 C3 33(2) 2_656 . . . ?
Yb3 C1 C2 C7 -149.7(14) 2_656 . . . ?
Yb3 C1A C2A C3A 34(4) 2_656 . . . ?
Yb3 C1A C2A C7A -152(3) 2_656 . . . ?
O1 C1 C2 C3 -159.0(9) . . . . ?
O1 C1 C2 C7 18.0(14) . . . . ?
O1A C1A C2A C3A -171(2) . . . . ?
O1A C1A C2A C7A 3(4) . . . . ?
O2 C1 C2 C3 22.2(18) . . . . ?
O2 C1 C2 C7 -160.9(11) . . . . ?
O2A C1A C2A C3A 10(3) . . . . ?
O2A C1A C2A C7A -175(2) . . . . ?
O3 C8 C9 C10 -170.7(4) . . . . ?
O3 C8 C9 C14 8.5(5) . . . . ?
O4 C8 C9 C10 8.4(5) . . . . ?
O4 C8 C9 C14 -172.4(4) . . . . ?
O5 C15 C16 C17 161.1(10) . . . . ?
O5 C15 C16 C21 -14.7(16) . . . . ?
O5 C15 C16A C17A -172.7(15) . . . . ?
O5 C15 C16A C21A -1(3) . . . . ?
O6 C15 C16 C17 -19.6(15) . . . . ?
O6 C15 C16 C21 164.7(10) . . . . ?
O6 C15 C16A C17A 13(3) . . . . ?
O6 C15 C16A C21A -175.5(16) . . . . ?
O7 C22 C23 C24 18.2(6) . . . . ?
O7 C22 C23 C28 -164.3(4) . . . . ?
O8 C22 C23 C24 -162.0(4) . . . . ?
O8 C22 C23 C28 15.5(6) . . . . ?
O9 C29 C30 C31 -2.4(13) . . . . ?
O9 C29 C30 C35 177.3(10) . . . . ?
O9 C29 C30A C31A -11.6(15) . . . . ?
O9 C29 C30A C35A 170.7(11) . . . . ?
O10 C29 C30 C31 172.3(8) . . . . ?
O10 C29 C30 C35 -8.0(16) . . . . ?
O10 C29 C30A C31A 175.7(8) . . . . ?
O10 C29 C30A C35A -2.0(17) . . . . ?
O11 C36 C37 C38 -9.1(6) . . . . ?
O11 C36 C37 C42 172.2(4) . . . . ?
O12 C36 C37 C38 171.5(4) . . . . ?
O12 C36 C37 C42 -7.2(6) . . . . ?
O13 C43 C44 C45 159.6(4) . . . . ?
O13 C43 C44 C49 -18.6(6) . . . . ?
O14 C43 C44 C45 -18.3(5) . . . . ?
O14 C43 C44 C49 163.5(4) . . . . ?
O15 C50 C51 C52 -25.7(5) . . . . ?
O15 C50 C51 C56 153.1(4) . . . . ?
O16 C50 C51 C52 154.0(4) . . . . ?
O16 C50 C51 C56 -27.2(6) . . . . ?
O17 C57 C58 C59 -30.5(19) . . . . ?
O17 C57 C58 C63 156.3(14) . . . . ?
O17 C57 C58A C59A 9.1(15) . . . . ?
O17 C57 C58A C63A 179.8(10) . . . . ?
O18 C57 C58 C59 154.6(11) . . . . ?
O18 C57 C58 C63 -19(2) . . . . ?
O18 C57 C58A C59A -175.0(10) . . . . ?
O18 C57 C58A C63A -4.3(15) . . . . ?
C1 C2 C3 C4 175.5(11) . . . . ?
C1 C2 C7 C6 -178.9(11) . . . . ?
C1A C2A C3A C4A 174(2) . . . . ?
C1A C2A C7A C6A -177(3) . . . . ?
C2 C3 C4 C5 2.8(11) . . . . ?
C2A C3A C4A C5A -1.3(16) . . . . ?
C3 C2 C7 C6 -1.9(14) . . . . ?
C3 C4 C5 C6 -1.1(14) . . . . ?
C3A C2A C7A C6A -3(3) . . . . ?
C3A C4A C5A C6A 10(3) . . . . ?
C4 C5 C6 C7 -1.9(15) . . . . ?
C4A C5A C6A C7A -13(3) . . . . ?
C5 C6 C7 C2 3.3(14) . . . . ?
C5A C6A C7A C2A 8(3) . . . . ?
C7 C2 C3 C4 -1.3(11) . . . . ?
C7A C2A C3A C4A -1.3(17) . . . . ?
C8 C9 C10 C11 179.3(4) . . . . ?
C8 C9 C14 C13 -180.0(5) . . . . ?
C9 C10 C11 C12 0.9(9) . . . . ?
C10 C9 C14 C13 -0.7(7) . . . . ?
C10 C11 C12 C13 -1.2(9) . . . . ?
C11 C12 C13 C14 0.6(10) . . . . ?
C12 C13 C14 C9 0.4(9) . . . . ?
C14 C9 C10 C11 0.1(7) . . . . ?
C15 C16 C17 C18 -177.4(13) . . . . ?
C15 C16 C21 C20 177.6(9) . . . . ?
C15 C16A C17A C18A 175(2) . . . . ?
C15 C16A C21A C20A -177.4(17) . . . . ?
C16 C17 C18 C19 -4.3(13) . . . . ?
C16A C17A C18A C19A 7.4(15) . . . . ?
C17 C16 C21 C20 1.9(16) . . . . ?
C17 C18 C19 C20 10.3(18) . . . . ?
C17A C16A C21A C20A -6(3) . . . . ?
C17A C18A C19A C20A -18(3) . . . . ?
C18 C19 C20 C21 -10.1(17) . . . . ?
C18A C19A C20A C21A 17(3) . . . . ?
C19 C20 C21 C16 4.1(14) . . . . ?
C19A C20A C21A C16A -5(3) . . . . ?
C21 C16 C17 C18 -1.6(13) . . . . ?
C21A C16A C17A C18A 3.7(19) . . . . ?
C22 C23 C24 C25 177.2(5) . . . . ?
C22 C23 C28 C27 -179.5(4) . . . . ?
C23 C24 C25 C26 2.5(9) . . . . ?
C24 C23 C28 C27 -1.9(7) . . . . ?
C24 C25 C26 C27 -2.3(10) . . . . ?
C25 C26 C27 C28 0.0(10) . . . . ?
C26 C27 C28 C23 2.2(9) . . . . ?
C28 C23 C24 C25 -0.4(7) . . . . ?
C29 C30 C31 C32 178.6(13) . . . . ?
C29 C30 C35 C34 -179.4(11) . . . . ?
C29 C30A C31A C32A -176.4(14) . . . . ?
C29 C30A C35A C34A 176.1(12) . . . . ?
C30 C31 C32 C33 0.1(14) . . . . ?
C30A C31A C32A C33A 0.3(14) . . . . ?
C31 C30 C35 C34 0.3(18) . . . . ?
C31 C32 C33 C34 1.7(17) . . . . ?
C31A C30A C35A C34A -1.7(19) . . . . ?
C31A C32A C33A C34A -1.7(18) . . . . ?
C32 C33 C34 C35 -2.4(18) . . . . ?
C32A C33A C34A C35A 1(2) . . . . ?
C33 C34 C35 C30 1.4(18) . . . . ?
C33A C34A C35A C30A 0(2) . . . . ?
C35 C30 C31 C32 -1.0(14) . . . . ?
C35A C30A C31A C32A 1.4(15) . . . . ?
C36 C37 C38 C39 -179.3(4) . . . . ?
C36 C37 C42 C41 -178.8(5) . . . . ?
C37 C38 C39 C40 -1.8(8) . . . . ?
C38 C37 C42 C41 2.4(8) . . . . ?
C38 C39 C40 C41 2.3(9) . . . . ?
C39 C40 C41 C42 -0.5(9) . . . . ?
C40 C41 C42 C37 -1.9(9) . . . . ?
C42 C37 C38 C39 -0.5(7) . . . . ?
C43 C44 C45 C46 -179.4(4) . . . . ?
C43 C44 C49 C48 -179.6(4) . . . . ?
C44 C45 C46 C47 -0.8(7) . . . . ?
C45 C44 C49 C48 2.2(7) . . . . ?
C45 C46 C47 C48 1.8(8) . . . . ?
C46 C47 C48 C49 -0.7(9) . . . . ?
C47 C48 C49 C44 -1.3(8) . . . . ?
C49 C44 C45 C46 -1.1(6) . . . . ?
C50 C51 C52 C53 177.5(4) . . . . ?
C50 C51 C56 C55 -175.9(4) . . . . ?
C51 C52 C53 C54 -1.5(7) . . . . ?
C52 C51 C56 C55 2.9(7) . . . . ?
C52 C53 C54 C55 2.6(9) . . . . ?
C53 C54 C55 C56 -0.9(9) . . . . ?
C54 C55 C56 C51 -1.9(8) . . . . ?
C56 C51 C52 C53 -1.3(6) . . . . ?
C57 C58 C59 C60 -175.6(17) . . . . ?
C57 C58 C63 C62 178.0(14) . . . . ?
C57 C58A C59A C60A 171.9(12) . . . . ?
C57 C58A C63A C62A -172.4(10) . . . . ?
C58 C59 C60 C61 0.5(18) . . . . ?
C58A C59A C60A C61A -3.1(15) . . . . ?
C59 C58 C63 C62 5(2) . . . . ?
C59 C60 C61 C62 -1(3) . . . . ?
C59A C58A C63A C62A -1.6(17) . . . . ?
C59A C60A C61A C62A 6(2) . . . . ?
C60 C61 C62 C63 4(3) . . . . ?
C60A C61A C62A C63A -7(3) . . . . ?
C61 C62 C63 C58 -6(2) . . . . ?
C61A C62A C63A C58A 4(2) . . . . ?
C63 C58 C59 C60 -2.4(17) . . . . ?
C63A C58A C59A C60A 0.9(13) . . . . ?

_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_18er
_database_code_depnum_ccdc_archive 'CCDC 2064177'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H45 Er3 O18'
_chemical_formula_sum            'C63 H45 Er3 O18'
_chemical_formula_weight         1591.77
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3816(4)
_cell_length_b                   22.4859(8)
_cell_length_c                   22.8587(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.3050(10)
_cell_angle_gamma                90
_cell_volume                     5825.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1256
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.861
_shelx_estimated_absorpt_T_max   0.476
_shelx_estimated_absorpt_T_min   0.375
_exptl_absorpt_coefficient_mu    4.356
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0868 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.7848.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80279
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.130
_diffrn_reflns_theta_min         2.861
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10024
_reflns_number_total             12841
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         12841
_refine_ls_number_restraints     714
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0146P)²+7.9838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0517
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C16-C21 \\sim C16A-C21A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C15-C17 \\sim C15-C17A
 with sigma of 0.04
 C15-C21 \\sim C15-C21A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C16-C20 \\sim C16A-C20A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C35 \\sim C30A-C35A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
 C29-C35 \\sim C29-C35A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C57-C58 \\sim C57-C58A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 C58-C63 \\sim C58A-C63A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C57-C59 \\sim C57-C59A
 with sigma of 0.04
 C57-C63 \\sim C57-C63A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C58-C62 \\sim C58A-C62A
 with sigma of 0.04
 C59-C61 \\sim C59A-C61A
 with sigma of 0.04
 C59-C63 \\sim C59A-C63A
 with sigma of 0.04
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C61-C63 \\sim C61A-C63A
 with sigma of 0.04
2. Restrained planarity
 O5, O6, C15, C16, C17, C18, C19, C20, C21
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C58A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C63A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16A, C17A, C18A, C19A, C20A, C21A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30A, C31A, C32A, C33A, C34A, C35A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58A, C59A, C60A, C61A, C62A, C63A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=1-FVAR(2)
 Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=FVAR(2)
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=1-FVAR(3)
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=FVAR(3)
 Sof(C58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=
 Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=1-FVAR(4)
 Sof(C58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=
 Sof(H62)=Sof(C63)=Sof(H63)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17),
 C17A(H17A), C18(H18), C18A(H18A), C19(H19), C19A(H19A), C20(H20), C20A(H20A),
 C21(H21), C21A(H21A), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C31(H31), C31A(H31A), C32(H32), C32A(H32A), C33(H33), C33A(H33A), C34(H34),
 C34A(H34A), C35(H35), C35A(H35A), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C59(H59), C59A(H59A), C60(H60), C60A(H60A),
 C61(H61), C61A(H61A), C62(H62), C62A(H62A), C63(H63), C63A(H63A)
;
_atom_sites_solution_hydrogens   geom
_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
Er1 Er 0.66371(2) 0.61410(2) 0.71441(2) 0.03451(5) Uani 1 1 d . . . . .
Er2 Er 0.53387(2) 0.43115(2) 0.76727(2) 0.02992(4) Uani 1 1 d . . . . .
Er3 Er 0.63861(2) 0.27431(2) 0.82469(2) 0.03161(4) Uani 1 1 d . . . . .
O1 O 0.7074(4) 0.67614(15) 0.64099(14) 0.0842(12) Uani 1 1 d . . . . .
O2 O 0.8537(3) 0.70879(13) 0.59601(13) 0.0660(9) Uani 1 1 d . . . . .
O3 O 0.8486(3) 0.62546(14) 0.74723(14) 0.0637(8) Uani 1 1 d . . . . .
O4 O 0.9602(2) 0.70092(12) 0.72454(12) 0.0487(7) Uani 1 1 d . . . . .
O5 O 0.6016(3) 0.70013(12) 0.74672(13) 0.0631(9) Uani 1 1 d . . . . .
O6 O 0.6995(2) 0.77885(12) 0.72192(13) 0.0553(8) Uani 1 1 d . . . . .
O7 O 0.6323(3) 0.57679(12) 0.80023(12) 0.0503(7) Uani 1 1 d . . . . .
O8 O 0.5450(2) 0.50110(11) 0.83923(11) 0.0434(6) Uani 1 1 d . . . . .
O9 O 0.7249(3) 0.53510(12) 0.66573(13) 0.0597(8) Uani 1 1 d . . . . .
O10 O 0.6816(2) 0.45472(12) 0.71515(11) 0.0474(7) Uani 1 1 d . . . . .
O11 O 0.4793(3) 0.58846(14) 0.68462(14) 0.0645(9) Uani 1 1 d . . . . .
O12 O 0.4240(2) 0.50124(12) 0.71846(12) 0.0504(7) Uani 1 1 d . . . . .
O13 O 0.4451(2) 0.37901(11) 0.68334(11) 0.0466(7) Uani 1 1 d . . . . .
O14 O 0.5684(2) 0.32664(10) 0.74060(10) 0.0387(6) Uani 1 1 d . . . . .
O15 O 0.6744(2) 0.38446(10) 0.83111(11) 0.0380(6) Uani 1 1 d . . . . .
O16 O 0.7397(3) 0.32708(12) 0.90387(12) 0.0535(7) Uani 1 1 d . . . . .
O17 O 0.4000(2) 0.38892(11) 0.82035(12) 0.0459(7) Uani 1 1 d . . . . .
O18 O 0.4667(2) 0.30239(12) 0.85645(12) 0.0478(7) Uani 1 1 d . . . . .
C1 C 0.7648(4) 0.67729(19) 0.59652(18) 0.0494(10) Uani 1 1 d D . . . .
C2 C 0.7332(15) 0.6393(11) 0.5429(8) 0.054(3) Uani 0.50(3) 1 d D U P A 1
C2A C 0.7157(15) 0.6410(10) 0.5465(7) 0.049(3) Uani 0.50(3) 1 d D U P A 2
C3 C 0.8167(16) 0.6304(9) 0.5043(7) 0.058(3) Uani 0.50(3) 1 d D U P A 1
H3 H 0.890339 0.648320 0.510793 0.070 Uiso 0.50(3) 1 calc R U P A 1
C3A C 0.7829(17) 0.6269(8) 0.5026(7) 0.056(3) Uani 0.50(3) 1 d D U P A 2
H3A H 0.858513 0.642763 0.503220 0.067 Uiso 0.50(3) 1 calc R U P A 2
C4 C 0.791(2) 0.5940(8) 0.4550(6) 0.073(3) Uani 0.50(3) 1 d D U P A 1
H4 H 0.846395 0.587058 0.428470 0.088 Uiso 0.50(3) 1 calc R U P A 1
C4A C 0.742(2) 0.5892(6) 0.4560(6) 0.069(4) Uani 0.50(3) 1 d D U P A 2
H4A H 0.789948 0.577093 0.427418 0.083 Uiso 0.50(3) 1 calc R U P A 2
C5 C 0.680(2) 0.5689(7) 0.4471(6) 0.077(4) Uani 0.50(3) 1 d D U P A 1
H5 H 0.663920 0.544406 0.414569 0.093 Uiso 0.50(3) 1 calc R U P A 1
C5A C 0.627(2) 0.5713(6) 0.4558(7) 0.075(4) Uani 0.50(3) 1 d D U P A 2
H5A H 0.595729 0.547160 0.425162 0.090 Uiso 0.50(3) 1 calc R U P A 2
C6 C 0.5901(17) 0.5774(7) 0.4842(9) 0.077(4) Uani 0.50(3) 1 d D U P A 1
H6 H 0.515063 0.561214 0.476808 0.092 Uiso 0.50(3) 1 calc R U P A 1
C6A C 0.5527(17) 0.5878(8) 0.4997(8) 0.085(4) Uani 0.50(3) 1 d D U P A 2
H6A H 0.474301 0.575621 0.497532 0.102 Uiso 0.50(3) 1 calc R U P A 2
C7 C 0.6234(14) 0.6120(8) 0.5327(8) 0.071(3) Uani 0.50(3) 1 d D U P A 1
H7 H 0.569216 0.617514 0.560264 0.085 Uiso 0.50(3) 1 calc R U P A 1
C7A C 0.5997(14) 0.6221(9) 0.5453(7) 0.066(3) Uani 0.50(3) 1 d D U P A 2
H7A H 0.554037 0.632724 0.575341 0.079 Uiso 0.50(3) 1 calc R U P A 2
C8 C 0.9466(3) 0.65109(17) 0.74770(16) 0.0401(9) Uani 1 1 d . . . . .
C9 C 1.0505(3) 0.62079(16) 0.77816(16) 0.0366(8) Uani 1 1 d . . . . .
C10 C 1.1550(4) 0.6496(2) 0.7909(2) 0.0652(13) Uani 1 1 d . . . . .
H10 H 1.162907 0.688953 0.779339 0.078 Uiso 1 1 calc R U . . .
C11 C 1.2491(5) 0.6209(3) 0.8210(3) 0.0887(18) Uani 1 1 d . . . . .
H11 H 1.319052 0.641350 0.831053 0.106 Uiso 1 1 calc R U . . .
C12 C 1.2401(6) 0.5630(3) 0.8359(2) 0.0856(18) Uani 1 1 d . . . . .
H12 H 1.304774 0.543108 0.854568 0.103 Uiso 1 1 calc R U . . .
C13 C 1.1368(6) 0.5342(2) 0.8236(3) 0.096(2) Uani 1 1 d . . . . .
H13 H 1.129962 0.494676 0.834834 0.115 Uiso 1 1 calc R U . . .
C14 C 1.0418(5) 0.5625(2) 0.7946(2) 0.0676(14) Uani 1 1 d . . . . .
H14 H 0.971193 0.542012 0.786180 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6133(3) 0.75515(17) 0.74169(11) 0.0405(9) Uani 1 1 d D . . . .
C16 C 0.5164(9) 0.7930(6) 0.7611(5) 0.039(3) Uani 0.51(2) 1 d D U P B 1
C16A C 0.5145(10) 0.7944(6) 0.7548(6) 0.040(3) Uani 0.49(2) 1 d D U P B 2
C17 C 0.5176(11) 0.8535(6) 0.7578(6) 0.059(4) Uani 0.51(2) 1 d D U P B 1
H17 H 0.580634 0.872735 0.742785 0.071 Uiso 0.51(2) 1 calc R U P B 1
C17A C 0.5379(14) 0.8541(6) 0.7593(8) 0.060(3) Uani 0.49(2) 1 d D U P B 2
H17A H 0.612101 0.868956 0.753230 0.072 Uiso 0.49(2) 1 calc R U P B 2
C18 C 0.4250(11) 0.8867(6) 0.7767(7) 0.076(4) Uani 0.51(2) 1 d D U P B 1
H18 H 0.426018 0.928014 0.774405 0.092 Uiso 0.51(2) 1 calc R U P B 1
C18A C 0.4486(14) 0.8916(6) 0.7730(8) 0.075(4) Uani 0.49(2) 1 d D U P B 2
H18A H 0.462816 0.932101 0.777665 0.090 Uiso 0.49(2) 1 calc R U P B 2
C19 C 0.3317(11) 0.8579(6) 0.7988(7) 0.065(3) Uani 0.51(2) 1 d D U P B 1
H19 H 0.270162 0.879857 0.812080 0.079 Uiso 0.51(2) 1 calc R U P B 1
C19A C 0.3384(12) 0.8689(6) 0.7797(7) 0.067(3) Uani 0.49(2) 1 d D U P B 2
H19A H 0.277994 0.894873 0.787117 0.081 Uiso 0.49(2) 1 calc R U P B 2
C20 C 0.3297(10) 0.7983(5) 0.8012(6) 0.066(3) Uani 0.51(2) 1 d D U P B 1
H20 H 0.265886 0.779021 0.815452 0.079 Uiso 0.51(2) 1 calc R U P B 1
C20A C 0.3150(10) 0.8093(5) 0.7757(7) 0.056(3) Uani 0.49(2) 1 d D U P B 2
H20A H 0.241337 0.794428 0.782611 0.067 Uiso 0.49(2) 1 calc R U P B 2
C21 C 0.4214(9) 0.7656(5) 0.7828(5) 0.056(3) Uani 0.51(2) 1 d D U P B 1
H21 H 0.419204 0.724291 0.785082 0.067 Uiso 0.51(2) 1 calc R U P B 1
C21A C 0.4051(9) 0.7716(5) 0.7610(6) 0.042(2) Uani 0.49(2) 1 d D U P B 2
H21A H 0.390771 0.731151 0.755383 0.050 Uiso 0.49(2) 1 calc R U P B 2
C22 C 0.5796(3) 0.55394(17) 0.84059(16) 0.0384(9) Uani 1 1 d . . . . .
C23 C 0.5586(3) 0.59139(17) 0.89241(16) 0.0394(9) Uani 1 1 d . . . . .
C24 C 0.5645(5) 0.65264(19) 0.8889(2) 0.0653(14) Uani 1 1 d . . . . .
H24 H 0.586269 0.670524 0.854849 0.078 Uiso 1 1 calc R U . . .
C25 C 0.5384(6) 0.6874(2) 0.9357(3) 0.096(2) Uani 1 1 d . . . . .
H25 H 0.539813 0.728589 0.932576 0.115 Uiso 1 1 calc R U . . .
C26 C 0.5104(6) 0.6615(3) 0.9866(3) 0.092(2) Uani 1 1 d . . . . .
H26 H 0.494980 0.684997 1.018419 0.111 Uiso 1 1 calc R U . . .
C27 C 0.5052(5) 0.6017(3) 0.9907(2) 0.0816(17) Uani 1 1 d . . . . .
H27 H 0.486579 0.584269 1.025514 0.098 Uiso 1 1 calc R U . . .
C28 C 0.5272(4) 0.5661(2) 0.94355(19) 0.0599(12) Uani 1 1 d . . . . .
H28 H 0.520808 0.525041 0.946446 0.072 Uiso 1 1 calc R U . . .
C29 C 0.7170(3) 0.47975(18) 0.67087(17) 0.0406(8) Uani 1 1 d D . . . .
C30 C 0.762(4) 0.4424(6) 0.6237(9) 0.041(4) Uani 0.47(3) 1 d D U P C 1
C30A C 0.745(3) 0.4422(6) 0.6203(8) 0.040(4) Uani 0.53(3) 1 d D U P C 2
C31 C 0.8031(17) 0.4662(6) 0.5739(6) 0.044(3) Uani 0.47(3) 1 d D U P C 1
H31 H 0.805545 0.507214 0.569188 0.053 Uiso 0.47(3) 1 calc R U P C 1
C31A C 0.7669(18) 0.4690(6) 0.5684(6) 0.052(3) Uani 0.53(3) 1 d D U P C 2
H31A H 0.762534 0.510174 0.565103 0.062 Uiso 0.53(3) 1 calc R U P C 2
C32 C 0.8410(19) 0.4290(6) 0.5301(6) 0.062(3) Uani 0.47(3) 1 d D U P C 1
H32 H 0.863642 0.444861 0.495281 0.074 Uiso 0.47(3) 1 calc R U P C 1
C32A C 0.796(2) 0.4356(6) 0.5213(6) 0.070(4) Uani 0.53(3) 1 d D U P C 2
H32A H 0.815232 0.454601 0.487357 0.084 Uiso 0.53(3) 1 calc R U P C 2
C33 C 0.844(2) 0.3687(6) 0.5397(8) 0.068(4) Uani 0.47(3) 1 d D U P C 1
H33 H 0.869022 0.343488 0.511062 0.082 Uiso 0.47(3) 1 calc R U P C 1
C33A C 0.796(2) 0.3755(6) 0.5238(7) 0.072(4) Uani 0.53(3) 1 d D U P C 2
H33A H 0.817399 0.353316 0.492152 0.087 Uiso 0.53(3) 1 calc R U P C 2
C34 C 0.810(2) 0.3453(6) 0.5909(9) 0.064(4) Uani 0.47(3) 1 d D U P C 1
H34 H 0.813024 0.304373 0.596763 0.077 Uiso 0.47(3) 1 calc R U P C 1
C34A C 0.7651(18) 0.3479(5) 0.5729(7) 0.065(3) Uani 0.53(3) 1 d D U P C 2
H34A H 0.761768 0.306593 0.573972 0.077 Uiso 0.53(3) 1 calc R U P C 2
C35 C 0.7726(19) 0.3818(6) 0.6337(8) 0.050(4) Uani 0.47(3) 1 d D U P C 1
H35 H 0.754073 0.365795 0.669255 0.059 Uiso 0.47(3) 1 calc R U P C 1
C35A C 0.7382(16) 0.3807(5) 0.6215(6) 0.048(3) Uani 0.53(3) 1 d D U P C 2
H35A H 0.716027 0.361373 0.654724 0.057 Uiso 0.53(3) 1 calc R U P C 2
C36 C 0.4028(3) 0.54948(17) 0.69206(17) 0.0397(9) Uani 1 1 d . . . . .
C37 C 0.2799(3) 0.56166(16) 0.66749(15) 0.0359(8) Uani 1 1 d . . . . .
C38 C 0.2436(4) 0.6173(2) 0.6487(2) 0.0608(12) Uani 1 1 d . . . . .
H38 H 0.297570 0.648455 0.650113 0.073 Uiso 1 1 calc R U . . .
C39 C 0.1266(5) 0.6274(2) 0.6274(2) 0.0712(15) Uani 1 1 d . . . . .
H39 H 0.102975 0.665404 0.615521 0.085 Uiso 1 1 calc R U . . .
C40 C 0.0484(4) 0.5834(3) 0.6239(2) 0.0680(14) Uani 1 1 d . . . . .
H40 H -0.029536 0.590720 0.609826 0.082 Uiso 1 1 calc R U . . .
C41 C 0.0821(4) 0.5284(3) 0.6406(3) 0.0858(18) Uani 1 1 d . . . . .
H41 H 0.027902 0.497345 0.636915 0.103 Uiso 1 1 calc R U . . .
C42 C 0.1975(4) 0.5173(2) 0.6633(2) 0.0650(13) Uani 1 1 d . . . . .
H42 H 0.219023 0.479163 0.675902 0.078 Uiso 1 1 calc R U . . .
C43 C 0.5028(3) 0.33205(16) 0.69212(16) 0.0379(9) Uani 1 1 d . . . . .
C44 C 0.5001(4) 0.28402(17) 0.64746(16) 0.0441(10) Uani 1 1 d . . . . .
C45 C 0.5910(4) 0.24336(17) 0.64791(18) 0.0488(10) Uani 1 1 d . . . . .
H45 H 0.654804 0.246070 0.676315 0.059 Uiso 1 1 calc R U . . .
C46 C 0.5877(5) 0.1987(2) 0.6064(2) 0.0671(14) Uani 1 1 d . . . . .
H46 H 0.649242 0.171477 0.606578 0.081 Uiso 1 1 calc R U . . .
C47 C 0.4933(6) 0.1947(2) 0.5649(2) 0.0847(18) Uani 1 1 d . . . . .
H47 H 0.490442 0.164068 0.537442 0.102 Uiso 1 1 calc R U . . .
C48 C 0.4033(6) 0.2350(2) 0.5633(2) 0.0869(18) Uani 1 1 d . . . . .
H48 H 0.340027 0.231945 0.534672 0.104 Uiso 1 1 calc R U . . .
C49 C 0.4064(5) 0.2806(2) 0.6044(2) 0.0656(13) Uani 1 1 d . . . . .
H49 H 0.346030 0.308609 0.603012 0.079 Uiso 1 1 calc R U . . .
C50 C 0.7295(3) 0.37816(17) 0.88202(17) 0.0381(9) Uani 1 1 d . . . . .
C51 C 0.7797(3) 0.43065(17) 0.91394(17) 0.0413(9) Uani 1 1 d . . . . .
C52 C 0.8121(3) 0.47995(18) 0.8840(2) 0.0505(11) Uani 1 1 d . . . . .
H52 H 0.805327 0.479708 0.843180 0.061 Uiso 1 1 calc R U . . .
C53 C 0.8550(4) 0.5301(2) 0.9141(3) 0.0740(15) Uani 1 1 d . . . . .
H53 H 0.878962 0.563011 0.893552 0.089 Uiso 1 1 calc R U . . .
C54 C 0.8616(5) 0.5309(3) 0.9732(3) 0.094(2) Uani 1 1 d . . . . .
H54 H 0.887632 0.565139 0.993177 0.113 Uiso 1 1 calc R U . . .
C55 C 0.8309(6) 0.4826(3) 1.0044(3) 0.098(2) Uani 1 1 d . . . . .
H55 H 0.836001 0.484002 1.045218 0.117 Uiso 1 1 calc R U . . .
C56 C 0.7918(4) 0.4310(2) 0.9749(2) 0.0664(13) Uani 1 1 d . . . . .
H56 H 0.773980 0.397210 0.995824 0.080 Uiso 1 1 calc R U . . .
C57 C 0.3878(3) 0.34192(17) 0.84889(16) 0.0386(8) Uani 1 1 d D . . . .
C58 C 0.2768(7) 0.3310(3) 0.8777(6) 0.037(2) Uani 0.696(17) 1 d D U P D 1
C58A C 0.2653(15) 0.3311(7) 0.8650(13) 0.032(4) Uani 0.304(17) 1 d D U P D 2
C59 C 0.1812(7) 0.3693(4) 0.8662(5) 0.058(3) Uani 0.696(17) 1 d D U P D 1
H59 H 0.189062 0.403589 0.844108 0.070 Uiso 0.696(17) 1 calc R U P D 1
C59A C 0.2037(14) 0.3806(7) 0.8824(9) 0.038(3) Uani 0.304(17) 1 d D U P D 2
H59A H 0.237572 0.418214 0.882711 0.046 Uiso 0.304(17) 1 calc R U P D 2
C60 C 0.0744(8) 0.3561(5) 0.8878(6) 0.075(3) Uani 0.696(17) 1 d D U P D 1
H60 H 0.012370 0.383062 0.882586 0.090 Uiso 0.696(17) 1 calc R U P D 1
C60A C 0.0921(17) 0.3727(8) 0.8991(12) 0.054(4) Uani 0.304(17) 1 d D U P D 2
H60A H 0.044902 0.405723 0.904328 0.064 Uiso 0.304(17) 1 calc R U P D 2
C61 C 0.0593(10) 0.3045(5) 0.9164(7) 0.074(3) Uani 0.696(17) 1 d D U P D 1
H61 H -0.014718 0.294267 0.927386 0.089 Uiso 0.696(17) 1 calc R U P D 1
C61A C 0.0501(18) 0.3178(9) 0.9081(14) 0.058(4) Uani 0.304(17) 1 d D U P D 2
H61A H -0.023112 0.313276 0.922504 0.069 Uiso 0.304(17) 1 calc R U P D 2
C62 C 0.1526(9) 0.2677(4) 0.9292(6) 0.083(3) Uani 0.696(17) 1 d D U P D 1
H62 H 0.143962 0.233816 0.951732 0.099 Uiso 0.696(17) 1 calc R U P D 1
C62A C 0.1157(16) 0.2677(7) 0.8959(11) 0.064(4) Uani 0.304(17) 1 d D U P D 2
H62A H 0.085756 0.229664 0.900582 0.077 Uiso 0.304(17) 1 calc R U P D 2
C63 C 0.2607(8) 0.2802(4) 0.9087(5) 0.065(3) Uani 0.696(17) 1 d D U P D 1
H63 H 0.323102 0.253771 0.916229 0.078 Uiso 0.696(17) 1 calc R U P D 1
C63A C 0.2271(15) 0.2757(6) 0.8764(11) 0.056(4) Uani 0.304(17) 1 d D U P D 2
H63A H 0.275101 0.242981 0.871282 0.067 Uiso 0.304(17) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.273(3) . ?
Er1 O3 2.182(3) . ?
Er1 O5 2.210(3) . ?
Er1 O7 2.193(3) . ?
Er1 O9 2.241(3) . ?
Er1 O11 2.222(3) . ?
Er2 O8 2.271(2) . ?
Er2 O10 2.213(3) . ?
Er2 O12 2.244(2) . ?
Er2 O13 2.391(2) . ?
Er2 O14 2.468(2) . ?
Er2 O15 2.315(2) . ?
Er2 O17 2.245(2) . ?
Er3 O1 2.882(4) 2_646 ?
Er3 O2 2.331(3) 2_646 ?
Er3 O4 2.241(3) 2_646 ?
Er3 O6 2.214(3) 2_646 ?
Er3 O14 2.331(2) . ?
Er3 O15 2.512(2) . ?
Er3 O16 2.372(3) . ?
Er3 O18 2.240(2) . ?
O1 C1 1.258(5) . ?
O2 C1 1.236(5) . ?
O3 C8 1.255(5) . ?
O4 C8 1.255(4) . ?
O5 C15 1.251(4) . ?
O6 C15 1.238(4) . ?
O7 C22 1.256(4) . ?
O8 C22 1.251(4) . ?
O9 C29 1.254(5) . ?
O10 C29 1.257(4) . ?
O11 C36 1.258(5) . ?
O12 C36 1.254(4) . ?
O13 C43 1.250(4) . ?
O14 C43 1.283(4) . ?
O15 C50 1.278(4) . ?
O16 C50 1.254(4) . ?
O17 C57 1.256(4) . ?
O18 C57 1.263(4) . ?
C1 C2 1.509(10) . ?
C1 C2A 1.471(10) . ?
C2 C3 1.371(11) . ?
C2 C7 1.392(11) . ?
C2A C3A 1.355(11) . ?
C2A C7A 1.386(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.402(11) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.407(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(14) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.369(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(14) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.421(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(12) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.364(12) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.482(5) . ?
C9 C10 1.363(6) . ?
C9 C14 1.371(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.352(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.349(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.492(10) . ?
C15 C16A 1.482(10) . ?
C16 C17 1.363(11) . ?
C16 C21 1.377(11) . ?
C16A C17A 1.370(11) . ?
C16A C21A 1.366(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(11) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.378(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(12) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.376(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.343(11) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.367(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(10) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.397(10) . ?
C21 H21 0.9300 . ?
C21A H21A 0.9300 . ?
C22 C23 1.490(5) . ?
C23 C24 1.382(6) . ?
C23 C28 1.376(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.348(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.495(11) . ?
C29 C30A 1.488(10) . ?
C30 C31 1.378(11) . ?
C30 C35 1.385(12) . ?
C30A C31A 1.374(11) . ?
C30A C35A 1.386(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.401(11) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.377(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(12) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.352(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(12) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.357(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(11) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.392(10) . ?
C35 H35 0.9300 . ?
C35A H35A 0.9300 . ?
C36 C37 1.484(5) . ?
C37 C38 1.374(5) . ?
C37 C42 1.366(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.393(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.328(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.340(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.484(5) . ?
C44 C45 1.380(6) . ?
C44 C49 1.386(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.380(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.368(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.366(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.475(5) . ?
C51 C52 1.371(6) . ?
C51 C56 1.388(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.386(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.347(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.363(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.394(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.499(7) . ?
C57 C58A 1.495(13) . ?
C58 C59 1.395(10) . ?
C58 C63 1.364(8) . ?
C58A C59A 1.392(16) . ?
C58A C63A 1.354(14) . ?
C59 H59 0.9300 . ?
C59 C60 1.387(8) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.370(14) . ?
C60 H60 0.9300 . ?
C60 C61 1.350(10) . ?
C60A H60A 0.9300 . ?
C60A C61A 1.347(16) . ?
C61 H61 0.9300 . ?
C61 C62 1.357(11) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.395(16) . ?
C62 H62 0.9300 . ?
C62 C63 1.385(8) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.393(14) . ?
C63 H63 0.9300 . ?
C63A H63A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Er1 O1 84.95(14) . . ?
O3 Er1 O5 96.36(12) . . ?
O3 Er1 O7 88.22(12) . . ?
O3 Er1 O9 85.97(12) . . ?
O3 Er1 O11 171.51(12) . . ?
O5 Er1 O1 78.93(11) . . ?
O5 Er1 O9 169.57(11) . . ?
O5 Er1 O11 90.42(12) . . ?
O7 Er1 O1 163.80(12) . . ?
O7 Er1 O5 87.27(10) . . ?
O7 Er1 O9 102.99(10) . . ?
O7 Er1 O11 87.00(12) . . ?
O9 Er1 O1 91.18(11) . . ?
O11 Er1 O1 101.43(13) . . ?
O11 Er1 O9 88.28(12) . . ?
O8 Er2 O13 155.75(9) . . ?
O8 Er2 O14 147.02(9) . . ?
O8 Er2 O15 82.44(9) . . ?
O10 Er2 O8 103.28(10) . . ?
O10 Er2 O12 88.87(10) . . ?
O10 Er2 O13 88.36(10) . . ?
O10 Er2 O14 87.08(9) . . ?
O10 Er2 O15 86.16(9) . . ?
O10 Er2 O17 168.50(10) . . ?
O12 Er2 O8 82.23(10) . . ?
O12 Er2 O13 76.74(9) . . ?
O12 Er2 O14 129.79(9) . . ?
O12 Er2 O15 162.34(9) . . ?
O12 Er2 O17 101.00(10) . . ?
O13 Er2 O14 53.14(8) . . ?
O15 Er2 O13 119.98(9) . . ?
O15 Er2 O14 66.89(8) . . ?
O17 Er2 O8 84.07(10) . . ?
O17 Er2 O13 88.19(10) . . ?
O17 Er2 O14 82.08(9) . . ?
O17 Er2 O15 86.07(9) . . ?
O2 Er3 O1 47.63(11) 2_646 2_646 ?
O2 Er3 O15 125.69(9) 2_646 . ?
O2 Er3 O16 75.05(10) 2_646 . ?
O4 Er3 O1 80.61(9) 2_646 2_646 ?
O4 Er3 O2 84.62(10) 2_646 2_646 ?
O4 Er3 O14 80.78(9) 2_646 . ?
O4 Er3 O15 145.76(9) 2_646 . ?
O4 Er3 O16 159.64(9) 2_646 . ?
O6 Er3 O1 69.77(10) 2_646 2_646 ?
O6 Er3 O2 115.48(12) 2_646 2_646 ?
O6 Er3 O4 101.16(11) 2_646 2_646 ?
O6 Er3 O14 79.46(10) 2_646 . ?
O6 Er3 O15 81.08(9) 2_646 . ?
O6 Er3 O16 88.71(11) 2_646 . ?
O6 Er3 O18 159.00(10) 2_646 . ?
O14 Er3 O1 139.88(8) . 2_646 ?
O14 Er3 O2 161.00(11) . 2_646 ?
O14 Er3 O15 65.92(8) . . ?
O14 Er3 O16 118.82(9) . . ?
O15 Er3 O1 130.39(8) . 2_646 ?
O16 Er3 O1 86.30(9) . 2_646 ?
O16 Er3 O15 52.94(8) . . ?
O18 Er3 O1 130.93(9) . 2_646 ?
O18 Er3 O2 84.11(11) . 2_646 ?
O18 Er3 O4 87.56(11) . 2_646 ?
O18 Er3 O14 83.20(9) . . ?
O18 Er3 O15 81.08(9) . . ?
O18 Er3 O16 89.34(11) . . ?
Er1 O1 Er3 116.00(14) . 2_656 ?
C1 O1 Er1 140.8(3) . . ?
C1 O1 Er3 81.7(3) . 2_656 ?
C1 O2 Er3 109.1(3) . 2_656 ?
C8 O3 Er1 152.2(3) . . ?
C8 O4 Er3 142.5(3) . 2_656 ?
C15 O5 Er1 142.7(3) . . ?
C15 O6 Er3 151.5(3) . 2_656 ?
C22 O7 Er1 160.4(3) . . ?
C22 O8 Er2 132.2(2) . . ?
C29 O9 Er1 135.4(3) . . ?
C29 O10 Er2 149.0(3) . . ?
C36 O11 Er1 141.8(3) . . ?
C36 O12 Er2 157.0(3) . . ?
C43 O13 Er2 96.2(2) . . ?
Er3 O14 Er2 109.10(9) . . ?
C43 O14 Er2 91.7(2) . . ?
C43 O14 Er3 152.6(2) . . ?
Er2 O15 Er3 108.14(9) . . ?
C50 O15 Er2 151.2(2) . . ?
C50 O15 Er3 90.4(2) . . ?
C50 O16 Er3 97.7(2) . . ?
C57 O17 Er2 138.5(2) . . ?
C57 O18 Er3 141.7(2) . . ?
O1 C1 Er3 73.5(3) . 2_656 ?
O1 C1 C2 122.8(8) . . ?
O1 C1 C2A 115.4(8) . . ?
O2 C1 Er3 47.8(2) . 2_656 ?
O2 C1 O1 120.4(4) . . ?
O2 C1 C2 116.8(8) . . ?
O2 C1 C2A 124.2(7) . . ?
C2 C1 Er3 162.5(9) . 2_656 ?
C3 C2 C1 118.6(10) . . ?
C3 C2 C7 119.4(9) . . ?
C7 C2 C1 121.9(10) . . ?
C3A C2A C1 120.4(10) . . ?
C3A C2A C7A 121.0(9) . . ?
C7A C2A C1 118.6(10) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(11) . . ?
C4 C3 H3 120.1 . . ?
C2A C3A H3A 118.9 . . ?
C2A C3A C4A 122.2(10) . . ?
C4A C3A H3A 118.9 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.9(11) . . ?
C5 C4 H4 121.1 . . ?
C3A C4A H4A 122.3 . . ?
C5A C4A C3A 115.4(11) . . ?
C5A C4A H4A 122.3 . . ?
C4 C5 H5 117.4 . . ?
C4 C5 C6 125.1(11) . . ?
C6 C5 H5 117.4 . . ?
C4A C5A H5A 118.3 . . ?
C4A C5A C6A 123.5(10) . . ?
C6A C5A H5A 118.3 . . ?
C5 C6 H6 123.2 . . ?
C7 C6 C5 113.7(11) . . ?
C7 C6 H6 123.2 . . ?
C5A C6A H6A 121.0 . . ?
C7A C6A C5A 118.0(11) . . ?
C7A C6A H6A 121.0 . . ?
C2 C7 H7 118.0 . . ?
C6 C7 C2 124.0(11) . . ?
C6 C7 H7 118.0 . . ?
C2A C7A H7A 120.2 . . ?
C6A C7A C2A 119.7(11) . . ?
C6A C7A H7A 120.2 . . ?
O3 C8 O4 123.4(4) . . ?
O3 C8 C9 117.6(4) . . ?
O4 C8 C9 119.0(3) . . ?
C10 C9 C8 121.7(4) . . ?
C10 C9 C14 118.7(4) . . ?
C14 C9 C8 119.6(4) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
O5 C15 C16 116.6(6) . . ?
O5 C15 C16A 118.8(6) . . ?
O6 C15 O5 123.6(4) . . ?
O6 C15 C16 119.7(6) . . ?
O6 C15 C16A 117.4(6) . . ?
C17 C16 C15 122.7(10) . . ?
C17 C16 C21 118.6(9) . . ?
C21 C16 C15 118.6(9) . . ?
C17A C16A C15 116.9(10) . . ?
C21A C16A C15 120.8(10) . . ?
C21A C16A C17A 122.3(10) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(11) . . ?
C18 C17 H17 119.8 . . ?
C16A C17A H17A 120.9 . . ?
C16A C17A C18A 118.2(11) . . ?
C18A C17A H17A 120.9 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.5(11) . . ?
C19 C18 H18 120.3 . . ?
C17A C18A H18A 120.1 . . ?
C19A C18A C17A 119.9(11) . . ?
C19A C18A H18A 120.1 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(10) . . ?
C20 C19 H19 120.0 . . ?
C18A C19A H19A 119.0 . . ?
C20A C19A C18A 122.0(10) . . ?
C20A C19A H19A 119.0 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(10) . . ?
C21 C20 H20 119.8 . . ?
C19A C20A H20A 121.0 . . ?
C19A C20A C21A 118.0(10) . . ?
C21A C20A H20A 121.0 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(10) . . ?
C20 C21 H21 119.5 . . ?
C16A C21A C20A 119.5(10) . . ?
C16A C21A H21A 120.3 . . ?
C20A C21A H21A 120.3 . . ?
O7 C22 C23 118.4(3) . . ?
O8 C22 O7 122.7(3) . . ?
O8 C22 C23 118.9(3) . . ?
C24 C23 C22 120.3(4) . . ?
C28 C23 C22 121.0(4) . . ?
C28 C23 C24 118.6(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 120.2(4) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
O9 C29 O10 123.4(4) . . ?
O9 C29 C30 117.3(7) . . ?
O9 C29 C30A 117.9(6) . . ?
O10 C29 C30 119.1(7) . . ?
O10 C29 C30A 118.6(6) . . ?
C31 C30 C29 122.9(11) . . ?
C31 C30 C35 119.2(11) . . ?
C35 C30 C29 117.6(10) . . ?
C31A C30A C29 119.4(9) . . ?
C31A C30A C35A 118.0(10) . . ?
C35A C30A C29 122.3(9) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(11) . . ?
C32 C31 H31 119.7 . . ?
C30A C31A H31A 119.6 . . ?
C30A C31A C32A 120.8(10) . . ?
C32A C31A H31A 119.6 . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.7(11) . . ?
C33 C32 H32 120.7 . . ?
C31A C32A H32A 119.6 . . ?
C33A C32A C31A 120.7(10) . . ?
C33A C32A H32A 119.6 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(10) . . ?
C34 C33 H33 119.6 . . ?
C32A C33A H33A 120.2 . . ?
C32A C33A C34A 119.5(10) . . ?
C34A C33A H33A 120.2 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(11) . . ?
C35 C34 H34 119.7 . . ?
C33A C34A H34A 119.6 . . ?
C33A C34A C35A 120.7(10) . . ?
C35A C34A H34A 119.6 . . ?
C30 C35 H35 120.1 . . ?
C34 C35 C30 119.8(11) . . ?
C34 C35 H35 120.1 . . ?
C30A C35A C34A 119.8(10) . . ?
C30A C35A H35A 120.1 . . ?
C34A C35A H35A 120.1 . . ?
O11 C36 C37 117.4(3) . . ?
O12 C36 O11 124.3(4) . . ?
O12 C36 C37 118.3(3) . . ?
C38 C37 C36 122.1(4) . . ?
C42 C37 C36 120.6(3) . . ?
C42 C37 C38 117.3(4) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.9(5) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(5) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.5(5) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 120.9(4) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
O13 C43 O14 118.3(3) . . ?
O13 C43 C44 121.8(3) . . ?
O14 C43 C44 119.9(3) . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 C49 119.8(4) . . ?
C49 C44 C43 119.6(4) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(5) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.7(5) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.9(5) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(5) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C48 119.4(5) . . ?
C44 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
O15 C50 C51 119.8(3) . . ?
O16 C50 O15 119.0(3) . . ?
O16 C50 C51 121.2(3) . . ?
C52 C51 C50 120.7(4) . . ?
C52 C51 C56 119.3(4) . . ?
C56 C51 C50 120.0(4) . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.7(5) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.5(5) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.5(5) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.7(5) . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 119.2(5) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
O17 C57 O18 123.5(3) . . ?
O17 C57 C58 120.3(4) . . ?
O17 C57 C58A 114.5(8) . . ?
O18 C57 C58 116.2(4) . . ?
O18 C57 C58A 121.3(7) . . ?
C59 C58 C57 119.3(7) . . ?
C63 C58 C57 121.7(6) . . ?
C63 C58 C59 118.4(6) . . ?
C59A C58A C57 116.6(13) . . ?
C63A C58A C57 121.4(12) . . ?
C63A C58A C59A 120.1(13) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.6(8) . . ?
C60 C59 H59 120.2 . . ?
C58A C59A H59A 120.6 . . ?
C60A C59A C58A 118.8(14) . . ?
C60A C59A H59A 120.6 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.8(8) . . ?
C61 C60 H60 119.6 . . ?
C59A C60A H60A 119.6 . . ?
C61A C60A C59A 120.7(15) . . ?
C61A C60A H60A 119.6 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.8(8) . . ?
C62 C61 H61 120.1 . . ?
C60A C61A H61A 119.8 . . ?
C60A C61A C62A 120.5(15) . . ?
C62A C61A H61A 119.8 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.3(8) . . ?
C63 C62 H62 119.8 . . ?
C61A C62A H62A 120.7 . . ?
C63A C62A C61A 118.6(14) . . ?
C63A C62A H62A 120.7 . . ?
C58 C63 C62 120.8(7) . . ?
C58 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C58A C63A C62A 119.9(13) . . ?
C58A C63A H63A 120.0 . . ?
C62A C63A H63A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C1 Er3 -121.5(5) . . . 2_656 ?
Er1 O1 C1 O2 -111.8(5) . . . . ?
Er1 O1 C1 C2 65.6(14) . . . . ?
Er1 O1 C1 C2A 70.4(13) . . . . ?
Er1 O3 C8 O4 15.3(9) . . . . ?
Er1 O3 C8 C9 -165.7(4) . . . . ?
Er1 O5 C15 O6 -20.0(4) . . . . ?
Er1 O5 C15 C16 160.1(5) . . . . ?
Er1 O5 C15 C16A 154.2(7) . . . . ?
Er1 O7 C22 O8 71.2(9) . . . . ?
Er1 O7 C22 C23 -109.5(7) . . . . ?
Er1 O9 C29 O10 -11.2(7) . . . . ?
Er1 O9 C29 C30 174.2(19) . . . . ?
Er1 O9 C29 C30A 165.1(17) . . . . ?
Er1 O11 C36 O12 -12.5(7) . . . . ?
Er1 O11 C36 C37 167.9(3) . . . . ?
Er2 O8 C22 O7 -9.9(6) . . . . ?
Er2 O8 C22 C23 170.8(2) . . . . ?
Er2 O10 C29 O9 73.8(7) . . . . ?
Er2 O10 C29 C30 -112(2) . . . . ?
Er2 O10 C29 C30A -102.5(18) . . . . ?
Er2 O12 C36 O11 -1.7(10) . . . . ?
Er2 O12 C36 C37 177.9(5) . . . . ?
Er2 O13 C43 O14 8.2(4) . . . . ?
Er2 O13 C43 C44 -169.9(3) . . . . ?
Er2 O14 C43 O13 -7.9(3) . . . . ?
Er2 O14 C43 C44 170.2(3) . . . . ?
Er2 O15 C50 O16 130.9(4) . . . . ?
Er2 O15 C50 C51 -49.1(7) . . . . ?
Er2 O17 C57 O18 3.4(6) . . . . ?
Er2 O17 C57 C58 -178.5(7) . . . . ?
Er2 O17 C57 C58A -166.9(13) . . . . ?
Er3 O1 C1 O2 9.7(4) 2_656 . . . ?
Er3 O1 C1 C2 -172.9(13) 2_656 . . . ?
Er3 O1 C1 C2A -168.1(12) 2_656 . . . ?
Er3 O2 C1 O1 -12.7(5) 2_656 . . . ?
Er3 O2 C1 C2 169.8(12) 2_656 . . . ?
Er3 O2 C1 C2A 165.0(13) 2_656 . . . ?
Er3 O4 C8 O3 0.9(7) 2_656 . . . ?
Er3 O4 C8 C9 -178.1(3) 2_656 . . . ?
Er3 O6 C15 O5 12.9(5) 2_656 . . . ?
Er3 O6 C15 C16 -167.2(6) 2_656 . . . ?
Er3 O6 C15 C16A -161.4(7) 2_656 . . . ?
Er3 O14 C43 O13 132.4(4) . . . . ?
Er3 O14 C43 C44 -49.6(7) . . . . ?
Er3 O15 C50 O16 -0.4(4) . . . . ?
Er3 O15 C50 C51 179.5(3) . . . . ?
Er3 O16 C50 O15 0.4(4) . . . . ?
Er3 O16 C50 C51 -179.5(3) . . . . ?
Er3 O18 C57 O17 -12.0(7) . . . . ?
Er3 O18 C57 C58 169.7(7) . . . . ?
Er3 O18 C57 C58A 157.5(15) . . . . ?
Er3 C1 C2 C3 42(5) 2_656 . . . ?
Er3 C1 C2 C7 -140.3(18) 2_656 . . . ?
Er3 C1 C2A C3A 70(4) 2_656 . . . ?
Er3 C1 C2A C7A -110(3) 2_656 . . . ?
O1 C1 C2 C3 -161.7(14) . . . . ?
O1 C1 C2 C7 16(3) . . . . ?
O1 C1 C2A C3A -163.7(15) . . . . ?
O1 C1 C2A C7A 17(2) . . . . ?
O2 C1 C2 C3 16(2) . . . . ?
O2 C1 C2 C7 -166.1(17) . . . . ?
O2 C1 C2A C3A 19(2) . . . . ?
O2 C1 C2A C7A -161.0(14) . . . . ?
O3 C8 C9 C10 -167.0(4) . . . . ?
O3 C8 C9 C14 12.3(6) . . . . ?
O4 C8 C9 C10 12.0(6) . . . . ?
O4 C8 C9 C14 -168.7(4) . . . . ?
O5 C15 C16 C17 -179.7(6) . . . . ?
O5 C15 C16 C21 -0.2(8) . . . . ?
O5 C15 C16A C17A 168.5(11) . . . . ?
O5 C15 C16A C21A -12.8(15) . . . . ?
O6 C15 C16 C17 0.4(9) . . . . ?
O6 C15 C16 C21 179.9(5) . . . . ?
O6 C15 C16A C17A -17.0(14) . . . . ?
O6 C15 C16A C21A 161.8(10) . . . . ?
O7 C22 C23 C24 18.7(6) . . . . ?
O7 C22 C23 C28 -164.6(4) . . . . ?
O8 C22 C23 C24 -161.9(4) . . . . ?
O8 C22 C23 C28 14.8(6) . . . . ?
O9 C29 C30 C31 -5(4) . . . . ?
O9 C29 C30 C35 169(2) . . . . ?
O9 C29 C30A C31A -6(4) . . . . ?
O9 C29 C30A C35A -180(2) . . . . ?
O10 C29 C30 C31 -180(2) . . . . ?
O10 C29 C30 C35 -6(4) . . . . ?
O10 C29 C30A C31A 171(2) . . . . ?
O10 C29 C30A C35A -3(4) . . . . ?
O11 C36 C37 C38 -13.8(6) . . . . ?
O11 C36 C37 C42 166.8(4) . . . . ?
O12 C36 C37 C38 166.5(4) . . . . ?
O12 C36 C37 C42 -12.8(6) . . . . ?
O13 C43 C44 C45 157.4(4) . . . . ?
O13 C43 C44 C49 -21.6(6) . . . . ?
O14 C43 C44 C45 -20.6(6) . . . . ?
O14 C43 C44 C49 160.4(4) . . . . ?
O15 C50 C51 C52 -26.9(6) . . . . ?
O15 C50 C51 C56 151.5(4) . . . . ?
O16 C50 C51 C52 153.0(4) . . . . ?
O16 C50 C51 C56 -28.5(6) . . . . ?
O17 C57 C58 C59 8.5(16) . . . . ?
O17 C57 C58 C63 179.6(9) . . . . ?
O17 C57 C58A C59A -40(3) . . . . ?
O17 C57 C58A C63A 156(2) . . . . ?
O18 C57 C58 C59 -173.1(10) . . . . ?
O18 C57 C58 C63 -2.1(14) . . . . ?
O18 C57 C58A C59A 149.8(17) . . . . ?
O18 C57 C58A C63A -14(3) . . . . ?
C1 C2 C3 C4 178(2) . . . . ?
C1 C2 C7 C6 179.4(19) . . . . ?
C1 C2A C3A C4A 175.7(19) . . . . ?
C1 C2A C7A C6A -179.2(17) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C2A C3A C4A C5A 5(2) . . . . ?
C3 C2 C7 C6 -2(3) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C3A C2A C7A C6A 1(3) . . . . ?
C3A C4A C5A C6A -2(2) . . . . ?
C4 C5 C6 C7 -3(2) . . . . ?
C4A C5A C6A C7A -2(2) . . . . ?
C5 C6 C7 C2 4(3) . . . . ?
C5A C6A C7A C2A 2(2) . . . . ?
C7 C2 C3 C4 0(3) . . . . ?
C7A C2A C3A C4A -5(3) . . . . ?
C8 C9 C10 C11 177.9(5) . . . . ?
C8 C9 C14 C13 -179.1(5) . . . . ?
C9 C10 C11 C12 2.8(9) . . . . ?
C10 C9 C14 C13 0.2(8) . . . . ?
C10 C11 C12 C13 -3.0(10) . . . . ?
C11 C12 C13 C14 1.8(10) . . . . ?
C12 C13 C14 C9 -0.4(10) . . . . ?
C14 C9 C10 C11 -1.4(7) . . . . ?
C15 C16 C17 C18 -179.8(6) . . . . ?
C15 C16 C21 C20 -179.9(6) . . . . ?
C15 C16A C17A C18A -178.4(11) . . . . ?
C15 C16A C21A C20A 177.4(10) . . . . ?
C16 C17 C18 C19 0.0(12) . . . . ?
C16A C17A C18A C19A -2(2) . . . . ?
C17 C16 C21 C20 -0.4(11) . . . . ?
C17 C18 C19 C20 -1.0(11) . . . . ?
C17A C16A C21A C20A -3.9(19) . . . . ?
C17A C18A C19A C20A 3(2) . . . . ?
C18 C19 C20 C21 1.3(11) . . . . ?
C18A C19A C20A C21A -4(2) . . . . ?
C19 C20 C21 C16 -0.6(11) . . . . ?
C19A C20A C21A C16A 4.2(17) . . . . ?
C21 C16 C17 C18 0.7(12) . . . . ?
C21A C16A C17A C18A 3(2) . . . . ?
C22 C23 C24 C25 176.2(5) . . . . ?
C22 C23 C28 C27 -178.3(5) . . . . ?
C23 C24 C25 C26 2.3(10) . . . . ?
C24 C23 C28 C27 -1.6(7) . . . . ?
C24 C25 C26 C27 -1.8(11) . . . . ?
C25 C26 C27 C28 -0.4(11) . . . . ?
C26 C27 C28 C23 2.1(9) . . . . ?
C28 C23 C24 C25 -0.6(8) . . . . ?
C29 C30 C31 C32 -178(2) . . . . ?
C29 C30 C35 C34 178(2) . . . . ?
C29 C30A C31A C32A 178.3(19) . . . . ?
C29 C30A C35A C34A -180(2) . . . . ?
C30 C31 C32 C33 -4(3) . . . . ?
C30A C31A C32A C33A 4(3) . . . . ?
C31 C30 C35 C34 -8(4) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C31A C30A C35A C34A 6(4) . . . . ?
C31A C32A C33A C34A 1(2) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C32A C33A C34A C35A -2.9(19) . . . . ?
C33 C34 C35 C30 4(3) . . . . ?
C33A C34A C35A C30A -1(3) . . . . ?
C35 C30 C31 C32 8(4) . . . . ?
C35A C30A C31A C32A -7(4) . . . . ?
C36 C37 C38 C39 -178.2(4) . . . . ?
C36 C37 C42 C41 179.8(5) . . . . ?
C37 C38 C39 C40 -1.3(8) . . . . ?
C38 C37 C42 C41 0.4(7) . . . . ?
C38 C39 C40 C41 -0.4(8) . . . . ?
C39 C40 C41 C42 2.0(9) . . . . ?
C40 C41 C42 C37 -2.0(9) . . . . ?
C42 C37 C38 C39 1.2(7) . . . . ?
C43 C44 C45 C46 179.8(4) . . . . ?
C43 C44 C49 C48 -179.0(4) . . . . ?
C44 C45 C46 C47 -0.4(7) . . . . ?
C45 C44 C49 C48 2.1(7) . . . . ?
C45 C46 C47 C48 1.3(8) . . . . ?
C46 C47 C48 C49 -0.5(9) . . . . ?
C47 C48 C49 C44 -1.2(9) . . . . ?
C49 C44 C45 C46 -1.3(6) . . . . ?
C50 C51 C52 C53 177.5(4) . . . . ?
C50 C51 C56 C55 -175.1(5) . . . . ?
C51 C52 C53 C54 -1.8(8) . . . . ?
C52 C51 C56 C55 3.3(7) . . . . ?
C52 C53 C54 C55 2.3(10) . . . . ?
C53 C54 C55 C56 0.0(10) . . . . ?
C54 C55 C56 C51 -2.9(9) . . . . ?
C56 C51 C52 C53 -1.0(6) . . . . ?
C57 C58 C59 C60 173.4(9) . . . . ?
C57 C58 C63 C62 -172.3(9) . . . . ?
C57 C58A C59A C60A -178.3(19) . . . . ?
C57 C58A C63A C62A 174.9(19) . . . . ?
C58 C59 C60 C61 -4.6(17) . . . . ?
C58A C59A C60A C61A 11(4) . . . . ?
C59 C58 C63 C62 -1.2(17) . . . . ?
C59 C60 C61 C62 6(2) . . . . ?
C59A C58A C63A C62A 12(4) . . . . ?
C59A C60A C61A C62A -5(4) . . . . ?
C60 C61 C62 C63 -5(2) . . . . ?
C60A C61A C62A C63A 2(4) . . . . ?
C61 C62 C63 C58 2.9(17) . . . . ?
C61A C62A C63A C58A -6(3) . . . . ?
C63 C58 C59 C60 2.0(17) . . . . ?
C63A C58A C59A C60A -14(4) . . . . ?

_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_15tb
_database_code_depnum_ccdc_archive 'CCDC 2064175'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H45 O18 Tb3'
_chemical_formula_sum            'C63 H45 O18 Tb3'
_chemical_formula_weight         1566.75
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4419(4)
_cell_length_b                   22.5595(7)
_cell_length_c                   22.7629(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.3380(10)
_cell_angle_gamma                90
_cell_volume                     5850.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9270
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.828
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.528
_shelx_estimated_absorpt_T_min   0.450
_exptl_absorpt_coefficient_mu    3.661
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0871 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.7213.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85948
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.903
_diffrn_reflns_theta_min         2.854
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10702
_reflns_number_total             13947
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         13947
_refine_ls_number_restraints     714
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+6.8846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0542
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C16-C21 \\sim C16A-C21A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C15-C17 \\sim C15-C17A
 with sigma of 0.04
 C15-C21 \\sim C15-C21A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C16-C20 \\sim C16A-C20A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C35 \\sim C30A-C35A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
 C29-C35 \\sim C29-C35A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C57-C58 \\sim C57-C58A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 C58-C63 \\sim C58A-C63A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C57-C59 \\sim C57-C59A
 with sigma of 0.04
 C57-C63 \\sim C57-C63A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C58-C62 \\sim C58A-C62A
 with sigma of 0.04
 C59-C61 \\sim C59A-C61A
 with sigma of 0.04
 C59-C63 \\sim C59A-C63A
 with sigma of 0.04
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C61-C63 \\sim C61A-C63A
 with sigma of 0.04
2. Restrained planarity
 O5, O6, C15, C16, C17, C18, C19, C20, C21
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C58A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C63A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16A, C17A, C18A, C19A, C20A, C21A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30A, C31A, C32A, C33A, C34A, C35A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58A, C59A, C60A, C61A, C62A, C63A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=1-FVAR(2)
 Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=FVAR(2)
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=1-FVAR(3)
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=FVAR(3)
 Sof(C58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=
 Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=1-FVAR(4)
 Sof(C58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=
 Sof(H62)=Sof(C63)=Sof(H63)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17),
 C17A(H17A), C18(H18), C18A(H18A), C19(H19), C19A(H19A), C20(H20), C20A(H20A),
 C21(H21), C21A(H21A), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C31(H31), C31A(H31A), C32(H32), C32A(H32A), C33(H33), C33A(H33A), C34(H34),
 C34A(H34A), C35(H35), C35A(H35A), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C59(H59), C59A(H59A), C60(H60), C60A(H60A),
 C61(H61), C61A(H61A), C62(H62), C62A(H62A), C63(H63), C63A(H63A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.66348(2) 0.61462(2) 0.71410(2) 0.03235(5) Uani 1 1 d . . . . .
Tb2 Tb 0.53353(2) 0.43164(2) 0.76695(2) 0.02764(4) Uani 1 1 d . . . . .
Tb3 Tb 0.64016(2) 0.27256(2) 0.82446(2) 0.02859(4) Uani 1 1 d . . . . .
O1 O 0.7186(2) 0.68123(11) 0.64227(11) 0.0477(6) Uani 1 1 d . . . . .
O2 O 0.8622(2) 0.70830(11) 0.59127(12) 0.0489(7) Uani 1 1 d . . . . .
O3 O 0.8504(2) 0.62310(14) 0.74989(13) 0.0619(8) Uani 1 1 d . . . . .
O4 O 0.9597(2) 0.69857(11) 0.72627(12) 0.0494(7) Uani 1 1 d . . . . .
O5 O 0.6020(3) 0.70159(11) 0.74720(13) 0.0653(9) Uani 1 1 d . . . . .
O6 O 0.6982(2) 0.78142(12) 0.72509(12) 0.0549(7) Uani 1 1 d . . . . .
O7 O 0.6278(2) 0.57639(11) 0.80067(11) 0.0514(7) Uani 1 1 d . . . . .
O8 O 0.5421(2) 0.50134(10) 0.84170(11) 0.0450(6) Uani 1 1 d . . . . .
O9 O 0.7248(3) 0.53577(11) 0.66243(13) 0.0583(8) Uani 1 1 d . . . . .
O10 O 0.6820(2) 0.45676(12) 0.71364(11) 0.0479(7) Uani 1 1 d . . . . .
O11 O 0.4764(2) 0.58994(12) 0.68261(13) 0.0576(8) Uani 1 1 d . . . . .
O12 O 0.4243(2) 0.50272(11) 0.71655(12) 0.0461(6) Uani 1 1 d . . . . .
O13 O 0.4455(2) 0.37869(11) 0.68116(11) 0.0447(6) Uani 1 1 d . . . . .
O14 O 0.5674(2) 0.32639(10) 0.73899(10) 0.0369(5) Uani 1 1 d . . . . .
O15 O 0.6746(2) 0.38384(10) 0.83178(10) 0.0366(5) Uani 1 1 d . . . . .
O16 O 0.7430(2) 0.32685(11) 0.90464(11) 0.0483(6) Uani 1 1 d . . . . .
O17 O 0.3986(2) 0.38798(10) 0.82056(12) 0.0457(6) Uani 1 1 d . . . . .
O18 O 0.4656(2) 0.30170(11) 0.85628(12) 0.0474(7) Uani 1 1 d . . . . .
C1 C 0.7714(3) 0.67876(15) 0.59514(16) 0.0389(8) Uani 1 1 d D . . . .
C2 C 0.7307(10) 0.6403(7) 0.5436(5) 0.041(2) Uani 0.62(3) 1 d D U P A 1
C2A C 0.7101(17) 0.6407(12) 0.5482(9) 0.045(4) Uani 0.38(3) 1 d D U P A 2
C3 C 0.8074(12) 0.6262(6) 0.5025(5) 0.050(2) Uani 0.62(3) 1 d D U P A 1
H3 H 0.883028 0.641730 0.505872 0.061 Uiso 0.62(3) 1 calc R U P A 1
C3A C 0.7730(19) 0.6241(10) 0.5019(8) 0.050(4) Uani 0.38(3) 1 d D U P A 2
H3A H 0.850183 0.636754 0.501071 0.060 Uiso 0.38(3) 1 calc R U P A 2
C4 C 0.7714(16) 0.5886(5) 0.4559(4) 0.065(3) Uani 0.62(3) 1 d D U P A 1
H4 H 0.822593 0.578284 0.428127 0.078 Uiso 0.62(3) 1 calc R U P A 1
C4A C 0.722(2) 0.5883(8) 0.4563(7) 0.064(4) Uani 0.38(3) 1 d D U P A 2
H4A H 0.763540 0.575734 0.425436 0.077 Uiso 0.38(3) 1 calc R U P A 2
C5 C 0.6585(17) 0.5671(5) 0.4516(4) 0.069(3) Uani 0.62(3) 1 d D U P A 1
H5 H 0.634325 0.542796 0.419740 0.083 Uiso 0.62(3) 1 calc R U P A 1
C5A C 0.606(2) 0.5726(8) 0.4595(8) 0.065(4) Uani 0.38(3) 1 d D U P A 2
H5A H 0.571277 0.547987 0.430167 0.078 Uiso 0.38(3) 1 calc R U P A 2
C6 C 0.5790(13) 0.5796(5) 0.4920(6) 0.067(3) Uani 0.62(3) 1 d D U P A 1
H6 H 0.503238 0.564206 0.488137 0.080 Uiso 0.62(3) 1 calc R U P A 1
C6A C 0.539(2) 0.5912(9) 0.5035(8) 0.068(4) Uani 0.38(3) 1 d D U P A 2
H6A H 0.460266 0.580682 0.502718 0.081 Uiso 0.38(3) 1 calc R U P A 2
C7 C 0.6183(10) 0.6165(6) 0.5388(5) 0.054(2) Uani 0.62(3) 1 d D U P A 1
H7 H 0.568144 0.625363 0.567428 0.064 Uiso 0.62(3) 1 calc R U P A 1
C7A C 0.5916(16) 0.6258(10) 0.5488(9) 0.058(4) Uani 0.38(3) 1 d D U P A 2
H7A H 0.548830 0.638958 0.579057 0.069 Uiso 0.38(3) 1 calc R U P A 2
C8 C 0.9476(3) 0.64877(16) 0.74967(16) 0.0392(8) Uani 1 1 d . . . . .
C9 C 1.0517(3) 0.61900(15) 0.77968(15) 0.0343(8) Uani 1 1 d . . . . .
C10 C 1.1551(4) 0.6484(2) 0.7931(2) 0.0659(13) Uani 1 1 d . . . . .
H10 H 1.161744 0.687989 0.782625 0.079 Uiso 1 1 calc R U . . .
C11 C 1.2495(4) 0.6196(3) 0.8223(3) 0.0907(18) Uani 1 1 d . . . . .
H11 H 1.318798 0.640265 0.832312 0.109 Uiso 1 1 calc R U . . .
C12 C 1.2428(5) 0.5620(3) 0.8363(2) 0.0861(17) Uani 1 1 d . . . . .
H12 H 1.307677 0.542636 0.855061 0.103 Uiso 1 1 calc R U . . .
C13 C 1.1418(6) 0.5325(2) 0.8230(3) 0.0942(19) Uani 1 1 d . . . . .
H13 H 1.136879 0.492648 0.833061 0.113 Uiso 1 1 calc R U . . .
C14 C 1.0456(4) 0.56028(18) 0.7946(2) 0.0650(13) Uani 1 1 d . . . . .
H14 H 0.976362 0.539256 0.785586 0.078 Uiso 1 1 calc R U . . .
C15 C 0.6120(3) 0.75678(15) 0.74391(10) 0.0393(8) Uani 1 1 d D . . . .
C16 C 0.5154(8) 0.7934(5) 0.7637(5) 0.036(2) Uani 0.54(2) 1 d D U P B 1
C16A C 0.5110(10) 0.7940(6) 0.7560(7) 0.038(2) Uani 0.46(2) 1 d D U P B 2
C17 C 0.5153(10) 0.8539(5) 0.7624(5) 0.060(3) Uani 0.54(2) 1 d D U P B 1
H17 H 0.578111 0.873972 0.748444 0.072 Uiso 0.54(2) 1 calc R U P B 1
C17A C 0.5324(14) 0.8540(6) 0.7594(7) 0.058(4) Uani 0.46(2) 1 d D U P B 2
H17A H 0.605704 0.869079 0.752841 0.069 Uiso 0.46(2) 1 calc R U P B 2
C18 C 0.4215(10) 0.8860(6) 0.7818(7) 0.081(4) Uani 0.54(2) 1 d D U P B 1
H18 H 0.421681 0.927170 0.780834 0.097 Uiso 0.54(2) 1 calc R U P B 1
C18A C 0.4430(13) 0.8913(6) 0.7727(7) 0.065(3) Uani 0.46(2) 1 d D U P B 2
H18A H 0.455851 0.931931 0.775902 0.078 Uiso 0.46(2) 1 calc R U P B 2
C19 C 0.3293(9) 0.8559(5) 0.8024(7) 0.067(3) Uani 0.54(2) 1 d D U P B 1
H19 H 0.266881 0.876796 0.815749 0.081 Uiso 0.54(2) 1 calc R U P B 1
C19A C 0.3341(11) 0.8679(5) 0.7813(7) 0.058(3) Uani 0.46(2) 1 d D U P B 2
H19A H 0.273864 0.893277 0.789777 0.070 Uiso 0.46(2) 1 calc R U P B 2
C20 C 0.3291(9) 0.7966(5) 0.8031(6) 0.069(3) Uani 0.54(2) 1 d D U P B 1
H20 H 0.265674 0.776588 0.816572 0.083 Uiso 0.54(2) 1 calc R U P B 1
C20A C 0.3134(9) 0.8086(5) 0.7776(7) 0.051(3) Uani 0.46(2) 1 d D U P B 2
H20A H 0.240784 0.793360 0.785222 0.061 Uiso 0.46(2) 1 calc R U P B 2
C21 C 0.4211(8) 0.7646(5) 0.7843(5) 0.053(3) Uani 0.54(2) 1 d D U P B 1
H21 H 0.419582 0.723430 0.785467 0.064 Uiso 0.54(2) 1 calc R U P B 1
C21A C 0.4019(9) 0.7712(5) 0.7624(6) 0.040(2) Uani 0.46(2) 1 d D U P B 2
H21A H 0.387370 0.730944 0.756529 0.048 Uiso 0.46(2) 1 calc R U P B 2
C22 C 0.5764(3) 0.55388(16) 0.84198(16) 0.0376(8) Uani 1 1 d . . . . .
C23 C 0.5572(3) 0.59191(16) 0.89379(16) 0.0388(8) Uani 1 1 d . . . . .
C24 C 0.5637(4) 0.65319(18) 0.8899(2) 0.0663(13) Uani 1 1 d . . . . .
H24 H 0.585488 0.670786 0.855653 0.080 Uiso 1 1 calc R U . . .
C25 C 0.5379(6) 0.6881(2) 0.9367(3) 0.095(2) Uani 1 1 d . . . . .
H25 H 0.539307 0.729134 0.933369 0.114 Uiso 1 1 calc R U . . .
C26 C 0.5104(6) 0.6627(3) 0.9877(2) 0.0907(18) Uani 1 1 d . . . . .
H26 H 0.495508 0.686552 1.019499 0.109 Uiso 1 1 calc R U . . .
C27 C 0.5045(5) 0.6030(2) 0.9927(2) 0.0803(16) Uani 1 1 d . . . . .
H27 H 0.486236 0.585856 1.027891 0.096 Uiso 1 1 calc R U . . .
C28 C 0.5257(4) 0.56760(19) 0.94536(18) 0.0599(12) Uani 1 1 d . . . . .
H28 H 0.518580 0.526674 0.948426 0.072 Uiso 1 1 calc R U . . .
C29 C 0.7176(3) 0.48056(16) 0.66821(16) 0.0382(8) Uani 1 1 d D . . . .
C30 C 0.764(3) 0.4428(6) 0.6223(7) 0.036(4) Uani 0.50(3) 1 d D U P C 1
C30A C 0.744(3) 0.4419(5) 0.6186(7) 0.032(3) Uani 0.50(3) 1 d D U P C 2
C31 C 0.8039(16) 0.4661(6) 0.5712(5) 0.043(3) Uani 0.50(3) 1 d D U P C 1
H31 H 0.804997 0.506952 0.565547 0.051 Uiso 0.50(3) 1 calc R U P C 1
C31A C 0.7669(18) 0.4682(6) 0.5664(5) 0.044(3) Uani 0.50(3) 1 d D U P C 2
H31A H 0.762793 0.509198 0.562594 0.053 Uiso 0.50(3) 1 calc R U P C 2
C32 C 0.8419(19) 0.4283(6) 0.5286(6) 0.062(3) Uani 0.50(3) 1 d D U P C 1
H32 H 0.867042 0.443249 0.493864 0.075 Uiso 0.50(3) 1 calc R U P C 1
C32A C 0.796(2) 0.4341(5) 0.5198(6) 0.060(3) Uani 0.50(3) 1 d D U P C 2
H32A H 0.814674 0.452576 0.485354 0.071 Uiso 0.50(3) 1 calc R U P C 2
C33 C 0.8416(18) 0.3680(6) 0.5391(8) 0.069(4) Uani 0.50(3) 1 d D U P C 1
H33 H 0.863614 0.342248 0.510145 0.082 Uiso 0.50(3) 1 calc R U P C 1
C33A C 0.7987(19) 0.3738(6) 0.5233(7) 0.068(4) Uani 0.50(3) 1 d D U P C 2
H33A H 0.822475 0.351318 0.492305 0.081 Uiso 0.50(3) 1 calc R U P C 2
C34 C 0.8099(19) 0.3451(5) 0.5908(9) 0.064(3) Uani 0.50(3) 1 d D U P C 1
H34 H 0.814629 0.304529 0.597845 0.077 Uiso 0.50(3) 1 calc R U P C 1
C34A C 0.7660(18) 0.3471(5) 0.5726(7) 0.058(3) Uani 0.50(3) 1 d D U P C 2
H34A H 0.761489 0.305934 0.574243 0.069 Uiso 0.50(3) 1 calc R U P C 2
C35 C 0.7707(18) 0.3829(5) 0.6324(7) 0.049(3) Uani 0.50(3) 1 d D U P C 1
H35 H 0.748448 0.367575 0.667625 0.059 Uiso 0.50(3) 1 calc R U P C 1
C35A C 0.7391(17) 0.3809(5) 0.6206(7) 0.044(3) Uani 0.50(3) 1 d D U P C 2
H35A H 0.717751 0.362156 0.654350 0.053 Uiso 0.50(3) 1 calc R U P C 2
C36 C 0.4015(3) 0.55074(15) 0.69013(16) 0.0363(8) Uani 1 1 d . . . . .
C37 C 0.2779(3) 0.56216(14) 0.66596(15) 0.0334(7) Uani 1 1 d . . . . .
C38 C 0.2400(4) 0.61806(17) 0.64873(19) 0.0539(11) Uani 1 1 d . . . . .
H38 H 0.292873 0.649455 0.650775 0.065 Uiso 1 1 calc R U . . .
C39 C 0.1229(4) 0.6279(2) 0.6283(2) 0.0642(13) Uani 1 1 d . . . . .
H39 H 0.097645 0.665993 0.617982 0.077 Uiso 1 1 calc R U . . .
C40 C 0.0469(4) 0.5828(2) 0.62337(19) 0.0621(12) Uani 1 1 d . . . . .
H40 H -0.030956 0.589603 0.609414 0.075 Uiso 1 1 calc R U . . .
C41 C 0.0825(4) 0.5273(2) 0.6386(2) 0.0745(14) Uani 1 1 d . . . . .
H41 H 0.029805 0.495846 0.633891 0.089 Uiso 1 1 calc R U . . .
C42 C 0.1977(3) 0.51710(18) 0.66128(19) 0.0541(11) Uani 1 1 d . . . . .
H42 H 0.220592 0.479136 0.673427 0.065 Uiso 1 1 calc R U . . .
C43 C 0.5026(3) 0.33187(15) 0.69037(15) 0.0347(8) Uani 1 1 d . . . . .
C44 C 0.4998(3) 0.28389(15) 0.64536(15) 0.0413(9) Uani 1 1 d . . . . .
C45 C 0.5905(4) 0.24320(16) 0.64627(18) 0.0481(10) Uani 1 1 d . . . . .
H45 H 0.653807 0.246042 0.674852 0.058 Uiso 1 1 calc R U . . .
C46 C 0.5871(5) 0.19858(19) 0.6050(2) 0.0680(13) Uani 1 1 d . . . . .
H46 H 0.648596 0.171582 0.605339 0.082 Uiso 1 1 calc R U . . .
C47 C 0.4932(6) 0.1939(2) 0.5633(2) 0.0810(17) Uani 1 1 d . . . . .
H47 H 0.490645 0.163147 0.536055 0.097 Uiso 1 1 calc R U . . .
C48 C 0.4030(5) 0.2340(2) 0.5613(2) 0.0808(16) Uani 1 1 d . . . . .
H48 H 0.339809 0.230444 0.532720 0.097 Uiso 1 1 calc R U . . .
C49 C 0.4061(4) 0.28011(19) 0.60230(19) 0.0630(12) Uani 1 1 d . . . . .
H49 H 0.345993 0.307991 0.600737 0.076 Uiso 1 1 calc R U . . .
C50 C 0.7315(3) 0.37768(15) 0.88257(16) 0.0350(8) Uani 1 1 d . . . . .
C51 C 0.7807(3) 0.43034(15) 0.91446(17) 0.0396(8) Uani 1 1 d . . . . .
C52 C 0.8119(3) 0.47969(16) 0.88390(19) 0.0487(10) Uani 1 1 d . . . . .
H52 H 0.804242 0.479151 0.842871 0.058 Uiso 1 1 calc R U . . .
C53 C 0.8541(4) 0.5298(2) 0.9131(3) 0.0708(14) Uani 1 1 d . . . . .
H53 H 0.877903 0.562218 0.892047 0.085 Uiso 1 1 calc R U . . .
C54 C 0.8607(5) 0.5314(2) 0.9726(3) 0.0920(19) Uani 1 1 d . . . . .
H54 H 0.885149 0.565984 0.992248 0.110 Uiso 1 1 calc R U . . .
C55 C 0.8321(5) 0.4832(3) 1.0042(3) 0.0936(18) Uani 1 1 d . . . . .
H55 H 0.838494 0.484955 1.045231 0.112 Uiso 1 1 calc R U . . .
C56 C 0.7931(4) 0.4311(2) 0.97549(19) 0.0632(12) Uani 1 1 d . . . . .
H56 H 0.775973 0.397616 0.996947 0.076 Uiso 1 1 calc R U . . .
C57 C 0.3876(3) 0.34064(15) 0.84866(16) 0.0365(8) Uani 1 1 d D . . . .
C58 C 0.2754(6) 0.3289(3) 0.8763(6) 0.038(2) Uani 0.759(14) 1 d D U P D 1
C58A C 0.2642(17) 0.3302(8) 0.8646(17) 0.029(4) Uani 0.241(14) 1 d D U P D 2
C59 C 0.1814(6) 0.3671(4) 0.8660(4) 0.061(2) Uani 0.759(14) 1 d D U P D 1
H59 H 0.189807 0.401739 0.844537 0.073 Uiso 0.759(14) 1 calc R U P D 1
C59A C 0.2054(15) 0.3795(8) 0.8827(10) 0.037(4) Uani 0.241(14) 1 d D U P D 2
H59A H 0.240660 0.416626 0.882734 0.045 Uiso 0.241(14) 1 calc R U P D 2
C60 C 0.0748(7) 0.3543(4) 0.8873(4) 0.073(3) Uani 0.759(14) 1 d D U P D 1
H60 H 0.013299 0.381338 0.881763 0.088 Uiso 0.759(14) 1 calc R U P D 1
C60A C 0.0949(17) 0.3734(9) 0.9005(11) 0.046(4) Uani 0.241(14) 1 d D U P D 2
H60A H 0.051701 0.406665 0.909236 0.055 Uiso 0.241(14) 1 calc R U P D 2
C61 C 0.0594(7) 0.3031(4) 0.9158(5) 0.072(2) Uani 0.759(14) 1 d D U P D 1
H61 H -0.013915 0.293427 0.927549 0.086 Uiso 0.759(14) 1 calc R U P D 1
C61A C 0.0495(17) 0.3188(9) 0.9053(14) 0.051(5) Uani 0.241(14) 1 d D U P D 2
H61A H -0.025810 0.314855 0.917043 0.061 Uiso 0.241(14) 1 calc R U P D 2
C62 C 0.1516(7) 0.2657(3) 0.9275(5) 0.084(3) Uani 0.759(14) 1 d D U P D 1
H62 H 0.142452 0.231286 0.949140 0.100 Uiso 0.759(14) 1 calc R U P D 1
C62A C 0.1118(16) 0.2682(8) 0.8932(12) 0.055(4) Uani 0.241(14) 1 d D U P D 2
H62A H 0.079797 0.230694 0.897430 0.066 Uiso 0.241(14) 1 calc R U P D 2
C63 C 0.2588(7) 0.2785(3) 0.9072(5) 0.066(2) Uani 0.759(14) 1 d D U P D 1
H63 H 0.320922 0.252175 0.914821 0.079 Uiso 0.759(14) 1 calc R U P D 1
C63A C 0.2244(16) 0.2752(7) 0.8745(12) 0.051(4) Uani 0.241(14) 1 d D U P D 2
H63A H 0.271126 0.242289 0.869069 0.061 Uiso 0.241(14) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.349(2) . ?
Tb1 O3 2.225(3) . ?
Tb1 O5 2.239(2) . ?
Tb1 O7 2.223(3) . ?
Tb1 O9 2.279(2) . ?
Tb1 O11 2.262(3) . ?
Tb2 O8 2.312(2) . ?
Tb2 O10 2.250(2) . ?
Tb2 O12 2.277(2) . ?
Tb2 O13 2.426(2) . ?
Tb2 O14 2.498(2) . ?
Tb2 O15 2.346(2) . ?
Tb2 O17 2.279(2) . ?
Tb3 O1 2.684(3) 2_646 ?
Tb3 O2 2.407(2) 2_646 ?
Tb3 O4 2.276(2) 2_646 ?
Tb3 O6 2.263(2) 2_646 ?
Tb3 O14 2.377(2) . ?
Tb3 O15 2.544(2) . ?
Tb3 O16 2.412(3) . ?
Tb3 O18 2.283(2) . ?
O1 C1 1.281(4) . ?
O2 C1 1.244(4) . ?
O3 C8 1.254(4) . ?
O4 C8 1.256(4) . ?
O5 C15 1.253(4) . ?
O6 C15 1.243(4) . ?
O7 C22 1.261(4) . ?
O8 C22 1.248(4) . ?
O9 C29 1.256(4) . ?
O10 C29 1.266(4) . ?
O11 C36 1.254(4) . ?
O12 C36 1.254(4) . ?
O13 C43 1.249(4) . ?
O14 C43 1.279(4) . ?
O15 C50 1.280(4) . ?
O16 C50 1.254(4) . ?
O17 C57 1.257(4) . ?
O18 C57 1.253(4) . ?
C1 C2 1.497(8) . ?
C1 C2A 1.493(11) . ?
C2 C3 1.380(9) . ?
C2 C7 1.389(9) . ?
C2A C3A 1.382(12) . ?
C2A C7A 1.398(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(9) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.401(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(11) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.375(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(11) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.385(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(9) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.385(13) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.478(5) . ?
C9 C10 1.366(5) . ?
C9 C14 1.371(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.341(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.345(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.483(9) . ?
C15 C16A 1.474(10) . ?
C16 C17 1.366(10) . ?
C16 C21 1.377(10) . ?
C16A C17A 1.376(11) . ?
C16A C21A 1.371(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.400(10) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.381(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(11) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.383(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.339(11) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.360(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(9) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.388(10) . ?
C21 H21 0.9300 . ?
C21A H21A 0.9300 . ?
C22 C23 1.491(5) . ?
C23 C24 1.388(5) . ?
C23 C28 1.374(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.356(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.355(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.485(10) . ?
C29 C30A 1.479(10) . ?
C30 C31 1.390(10) . ?
C30 C35 1.372(11) . ?
C30A C31A 1.375(10) . ?
C30A C35A 1.379(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.393(10) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.376(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(11) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.363(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.364(11) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.357(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(10) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.391(10) . ?
C35 H35 0.9300 . ?
C35A H35A 0.9300 . ?
C36 C37 1.491(5) . ?
C37 C38 1.379(5) . ?
C37 C42 1.367(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.394(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.337(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.352(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.489(5) . ?
C44 C45 1.384(5) . ?
C44 C49 1.387(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.375(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.369(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.369(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.396(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.476(5) . ?
C51 C52 1.377(5) . ?
C51 C56 1.383(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.375(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.349(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.361(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.398(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.504(6) . ?
C57 C58A 1.509(13) . ?
C58 C59 1.382(9) . ?
C58 C63 1.360(8) . ?
C58A C59A 1.382(17) . ?
C58A C63A 1.347(15) . ?
C59 H59 0.9300 . ?
C59 C60 1.385(7) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.370(15) . ?
C60 H60 0.9300 . ?
C60 C61 1.345(9) . ?
C60A H60A 0.9300 . ?
C60A C61A 1.345(16) . ?
C61 H61 0.9300 . ?
C61 C62 1.358(9) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.386(16) . ?
C62 H62 0.9300 . ?
C62 C63 1.382(7) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.404(15) . ?
C63 H63 0.9300 . ?
C63A H63A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tb1 O1 83.62(10) . . ?
O3 Tb1 O5 97.06(12) . . ?
O3 Tb1 O9 85.68(11) . . ?
O3 Tb1 O11 170.37(11) . . ?
O5 Tb1 O1 77.69(9) . . ?
O5 Tb1 O9 168.35(10) . . ?
O5 Tb1 O11 90.27(11) . . ?
O7 Tb1 O1 161.47(10) . . ?
O7 Tb1 O3 87.62(11) . . ?
O7 Tb1 O5 87.26(10) . . ?
O7 Tb1 O9 104.20(10) . . ?
O7 Tb1 O11 86.50(11) . . ?
O9 Tb1 O1 91.42(9) . . ?
O11 Tb1 O1 104.13(10) . . ?
O11 Tb1 O9 88.38(11) . . ?
O8 Tb2 O13 155.91(9) . . ?
O8 Tb2 O14 146.82(8) . . ?
O8 Tb2 O15 82.54(8) . . ?
O10 Tb2 O8 104.08(9) . . ?
O10 Tb2 O12 87.56(10) . . ?
O10 Tb2 O13 88.14(9) . . ?
O10 Tb2 O14 87.66(9) . . ?
O10 Tb2 O15 86.85(9) . . ?
O10 Tb2 O17 168.72(9) . . ?
O12 Tb2 O8 82.85(9) . . ?
O12 Tb2 O13 76.93(9) . . ?
O12 Tb2 O14 129.21(8) . . ?
O12 Tb2 O15 162.58(8) . . ?
O12 Tb2 O17 101.94(9) . . ?
O13 Tb2 O14 52.39(8) . . ?
O15 Tb2 O13 119.33(8) . . ?
O15 Tb2 O14 67.00(8) . . ?
O17 Tb2 O8 83.35(9) . . ?
O17 Tb2 O13 88.12(9) . . ?
O17 Tb2 O14 81.64(8) . . ?
O17 Tb2 O15 85.71(9) . . ?
O2 Tb3 O1 50.48(8) 2_646 2_646 ?
O2 Tb3 O15 123.73(8) 2_646 . ?
O2 Tb3 O16 75.14(9) 2_646 . ?
O4 Tb3 O1 80.84(9) 2_646 2_646 ?
O4 Tb3 O2 85.43(9) 2_646 2_646 ?
O4 Tb3 O14 80.70(8) 2_646 . ?
O4 Tb3 O15 145.53(8) 2_646 . ?
O4 Tb3 O16 160.57(9) 2_646 . ?
O4 Tb3 O18 87.69(10) 2_646 . ?
O6 Tb3 O1 73.12(8) 2_646 2_646 ?
O6 Tb3 O2 121.37(9) 2_646 2_646 ?
O6 Tb3 O4 101.93(10) 2_646 2_646 ?
O6 Tb3 O14 77.71(9) 2_646 . ?
O6 Tb3 O15 79.44(9) 2_646 . ?
O6 Tb3 O16 88.19(10) 2_646 . ?
O6 Tb3 O18 155.81(9) 2_646 . ?
O14 Tb3 O1 141.15(8) . 2_646 ?
O14 Tb3 O2 158.61(9) . 2_646 ?
O14 Tb3 O15 65.79(7) . . ?
O14 Tb3 O16 117.97(8) . . ?
O15 Tb3 O1 130.80(8) . 2_646 ?
O16 Tb3 O1 86.42(8) . 2_646 ?
O16 Tb3 O15 52.24(8) . . ?
O18 Tb3 O1 130.77(8) . 2_646 ?
O18 Tb3 O2 81.13(9) . 2_646 ?
O18 Tb3 O14 82.11(9) . . ?
O18 Tb3 O15 80.21(8) . . ?
O18 Tb3 O16 89.62(10) . . ?
Tb1 O1 Tb3 119.22(10) . 2_656 ?
C1 O1 Tb1 137.2(2) . . ?
C1 O1 Tb3 87.2(2) . 2_656 ?
C1 O2 Tb3 101.2(2) . 2_656 ?
C8 O3 Tb1 149.4(3) . . ?
C8 O4 Tb3 143.2(3) . 2_656 ?
C15 O5 Tb1 144.8(2) . . ?
C15 O6 Tb3 147.6(2) . 2_656 ?
C22 O7 Tb1 162.5(3) . . ?
C22 O8 Tb2 129.9(2) . . ?
C29 O9 Tb1 133.9(2) . . ?
C29 O10 Tb2 149.8(2) . . ?
C36 O11 Tb1 140.2(2) . . ?
C36 O12 Tb2 158.4(2) . . ?
C43 O13 Tb2 96.3(2) . . ?
Tb3 O14 Tb2 109.14(9) . . ?
C43 O14 Tb2 92.13(19) . . ?
C43 O14 Tb3 152.6(2) . . ?
Tb2 O15 Tb3 108.60(9) . . ?
C50 O15 Tb2 151.6(2) . . ?
C50 O15 Tb3 90.85(19) . . ?
C50 O16 Tb3 97.8(2) . . ?
C57 O17 Tb2 138.2(2) . . ?
C57 O18 Tb3 142.3(2) . . ?
O1 C1 Tb3 66.80(19) . 2_656 ?
O1 C1 C2 123.0(6) . . ?
O1 C1 C2A 113.4(9) . . ?
O2 C1 Tb3 54.03(18) . 2_656 ?
O2 C1 O1 119.9(3) . . ?
O2 C1 C2 117.1(5) . . ?
O2 C1 C2A 126.7(9) . . ?
C2 C1 Tb3 167.4(6) . 2_656 ?
C3 C2 C1 119.7(7) . . ?
C3 C2 C7 119.9(7) . . ?
C7 C2 C1 120.3(7) . . ?
C3A C2A C1 117.2(11) . . ?
C3A C2A C7A 121.1(10) . . ?
C7A C2A C1 121.5(11) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(8) . . ?
C4 C3 H3 120.1 . . ?
C2A C3A H3A 119.7 . . ?
C2A C3A C4A 120.6(12) . . ?
C4A C3A H3A 119.7 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(8) . . ?
C5 C4 H4 120.7 . . ?
C3A C4A H4A 121.7 . . ?
C5A C4A C3A 116.6(12) . . ?
C5A C4A H4A 121.7 . . ?
C4 C5 H5 118.2 . . ?
C4 C5 C6 123.6(8) . . ?
C6 C5 H5 118.2 . . ?
C4A C5A H5A 117.9 . . ?
C4A C5A C6A 124.2(12) . . ?
C6A C5A H5A 117.9 . . ?
C5 C6 H6 121.8 . . ?
C5 C6 C7 116.4(8) . . ?
C7 C6 H6 121.8 . . ?
C5A C6A H6A 120.8 . . ?
C5A C6A C7A 118.5(12) . . ?
C7A C6A H6A 120.8 . . ?
C2 C7 C6 121.6(8) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C2A C7A H7A 120.5 . . ?
C6A C7A C2A 118.9(12) . . ?
C6A C7A H7A 120.5 . . ?
O3 C8 O4 123.2(4) . . ?
O3 C8 C9 117.7(3) . . ?
O4 C8 C9 119.1(3) . . ?
C10 C9 C8 121.8(3) . . ?
C10 C9 C14 118.4(4) . . ?
C14 C9 C8 119.8(3) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(5) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(5) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 120.1(5) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O5 C15 C16 117.4(6) . . ?
O5 C15 C16A 118.5(6) . . ?
O6 C15 O5 123.0(3) . . ?
O6 C15 C16 119.6(6) . . ?
O6 C15 C16A 118.0(6) . . ?
C17 C16 C15 123.3(9) . . ?
C17 C16 C21 118.6(8) . . ?
C21 C16 C15 118.1(9) . . ?
C17A C16A C15 115.6(10) . . ?
C21A C16A C15 122.9(10) . . ?
C21A C16A C17A 121.5(10) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(10) . . ?
C18 C17 H17 119.7 . . ?
C16A C17A H17A 120.6 . . ?
C16A C17A C18A 118.8(11) . . ?
C18A C17A H17A 120.6 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(10) . . ?
C19 C18 H18 120.4 . . ?
C17A C18A H18A 120.2 . . ?
C17A C18A C19A 119.6(10) . . ?
C19A C18A H18A 120.2 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(9) . . ?
C20 C19 H19 120.0 . . ?
C18A C19A H19A 119.3 . . ?
C20A C19A C18A 121.4(10) . . ?
C20A C19A H19A 119.3 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.1(9) . . ?
C21 C20 H20 119.4 . . ?
C19A C20A H20A 120.4 . . ?
C19A C20A C21A 119.1(10) . . ?
C21A C20A H20A 120.4 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.3(9) . . ?
C20 C21 H21 119.8 . . ?
C16A C21A C20A 119.4(10) . . ?
C16A C21A H21A 120.3 . . ?
C20A C21A H21A 120.3 . . ?
O7 C22 C23 118.1(3) . . ?
O8 C22 O7 123.1(3) . . ?
O8 C22 C23 118.7(3) . . ?
C24 C23 C22 120.7(3) . . ?
C28 C23 C22 121.0(3) . . ?
C28 C23 C24 118.1(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(5) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(5) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 121.0(4) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
O9 C29 O10 122.4(3) . . ?
O9 C29 C30 117.6(7) . . ?
O9 C29 C30A 119.0(6) . . ?
O10 C29 C30 119.7(6) . . ?
O10 C29 C30A 118.5(6) . . ?
C31 C30 C29 122.5(10) . . ?
C35 C30 C29 117.7(10) . . ?
C35 C30 C31 119.8(10) . . ?
C31A C30A C29 118.3(9) . . ?
C31A C30A C35A 118.0(10) . . ?
C35A C30A C29 123.6(9) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(10) . . ?
C32 C31 H31 120.1 . . ?
C30A C31A H31A 119.8 . . ?
C30A C31A C32A 120.4(10) . . ?
C32A C31A H31A 119.8 . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.6(10) . . ?
C33 C32 H32 120.7 . . ?
C31A C32A H32A 119.4 . . ?
C33A C32A C31A 121.2(10) . . ?
C33A C32A H32A 119.4 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(10) . . ?
C34 C33 H33 119.1 . . ?
C32A C33A H33A 120.5 . . ?
C34A C33A C32A 119.1(10) . . ?
C34A C33A H33A 120.5 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(10) . . ?
C35 C34 H34 120.4 . . ?
C33A C34A H34A 119.9 . . ?
C33A C34A C35A 120.2(10) . . ?
C35A C34A H34A 119.9 . . ?
C30 C35 C34 120.6(10) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C30A C35A C34A 120.7(10) . . ?
C30A C35A H35A 119.6 . . ?
C34A C35A H35A 119.6 . . ?
O11 C36 O12 124.1(3) . . ?
O11 C36 C37 117.7(3) . . ?
O12 C36 C37 118.3(3) . . ?
C38 C37 C36 121.7(3) . . ?
C42 C37 C36 120.5(3) . . ?
C42 C37 C38 117.8(3) . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.5(4) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(4) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 120.9(4) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
O13 C43 O14 118.6(3) . . ?
O13 C43 C44 121.4(3) . . ?
O14 C43 C44 119.9(3) . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 C49 119.9(4) . . ?
C49 C44 C43 119.8(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.1(4) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(5) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.9(4) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(5) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 119.2(5) . . ?
C44 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
O15 C50 C51 119.7(3) . . ?
O16 C50 O15 119.1(3) . . ?
O16 C50 C51 121.2(3) . . ?
C52 C51 C50 120.5(3) . . ?
C52 C51 C56 119.3(4) . . ?
C56 C51 C50 120.2(4) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.0(4) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.5(5) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.1(5) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(5) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 118.6(5) . . ?
C51 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
O17 C57 C58 119.5(4) . . ?
O17 C57 C58A 113.3(9) . . ?
O18 C57 O17 124.2(3) . . ?
O18 C57 C58 116.3(4) . . ?
O18 C57 C58A 121.9(8) . . ?
C59 C58 C57 120.0(6) . . ?
C63 C58 C57 122.0(5) . . ?
C63 C58 C59 117.8(5) . . ?
C59A C58A C57 116.0(15) . . ?
C63A C58A C57 121.5(12) . . ?
C63A C58A C59A 120.6(14) . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.5(7) . . ?
C60 C59 H59 119.7 . . ?
C58A C59A H59A 120.1 . . ?
C60A C59A C58A 119.7(15) . . ?
C60A C59A H59A 120.1 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.5(7) . . ?
C61 C60 H60 119.8 . . ?
C59A C60A H60A 120.4 . . ?
C61A C60A C59A 119.3(15) . . ?
C61A C60A H60A 120.4 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.7(6) . . ?
C62 C61 H61 120.2 . . ?
C60A C61A H61A 119.0 . . ?
C60A C61A C62A 121.9(15) . . ?
C62A C61A H61A 119.0 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.1(6) . . ?
C63 C62 H62 119.9 . . ?
C61A C62A H62A 121.0 . . ?
C61A C62A C63A 118.1(14) . . ?
C63A C62A H62A 121.0 . . ?
C58 C63 C62 121.3(6) . . ?
C58 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C58A C63A C62A 119.2(14) . . ?
C58A C63A H63A 120.4 . . ?
C62A C63A H63A 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 Tb3 -131.7(3) . . . 2_656 ?
Tb1 O1 C1 O2 -121.3(3) . . . . ?
Tb1 O1 C1 C2 57.2(9) . . . . ?
Tb1 O1 C1 C2A 61.3(13) . . . . ?
Tb1 O3 C8 O4 16.1(8) . . . . ?
Tb1 O3 C8 C9 -165.2(4) . . . . ?
Tb1 O5 C15 O6 -20.1(4) . . . . ?
Tb1 O5 C15 C16 160.0(5) . . . . ?
Tb1 O5 C15 C16A 152.2(7) . . . . ?
Tb1 O7 C22 O8 72.9(9) . . . . ?
Tb1 O7 C22 C23 -107.8(8) . . . . ?
Tb1 O9 C29 O10 -9.5(6) . . . . ?
Tb1 O9 C29 C30 176.7(14) . . . . ?
Tb1 O9 C29 C30A 166.1(14) . . . . ?
Tb1 O11 C36 O12 -12.2(7) . . . . ?
Tb1 O11 C36 C37 167.9(3) . . . . ?
Tb2 O8 C22 O7 -9.0(5) . . . . ?
Tb2 O8 C22 C23 171.7(2) . . . . ?
Tb2 O10 C29 O9 76.9(6) . . . . ?
Tb2 O10 C29 C30 -109.4(15) . . . . ?
Tb2 O10 C29 C30A -98.7(15) . . . . ?
Tb2 O12 C36 O11 -0.1(9) . . . . ?
Tb2 O12 C36 C37 179.8(5) . . . . ?
Tb2 O13 C43 O14 7.7(3) . . . . ?
Tb2 O13 C43 C44 -170.1(3) . . . . ?
Tb2 O14 C43 O13 -7.5(3) . . . . ?
Tb2 O14 C43 C44 170.4(3) . . . . ?
Tb2 O15 C50 O16 133.3(4) . . . . ?
Tb2 O15 C50 C51 -45.8(6) . . . . ?
Tb2 O17 C57 O18 3.9(6) . . . . ?
Tb2 O17 C57 C58 -177.1(6) . . . . ?
Tb2 O17 C57 C58A -167.1(16) . . . . ?
Tb3 O1 C1 O2 10.4(3) 2_656 . . . ?
Tb3 O1 C1 C2 -171.0(8) 2_656 . . . ?
Tb3 O1 C1 C2A -167.0(13) 2_656 . . . ?
Tb3 O2 C1 O1 -11.9(4) 2_656 . . . ?
Tb3 O2 C1 C2 169.5(8) 2_656 . . . ?
Tb3 O2 C1 C2A 165.2(15) 2_656 . . . ?
Tb3 O4 C8 O3 -0.5(6) 2_656 . . . ?
Tb3 O4 C8 C9 -179.2(3) 2_656 . . . ?
Tb3 O6 C15 O5 14.9(4) 2_656 . . . ?
Tb3 O6 C15 C16 -165.2(5) 2_656 . . . ?
Tb3 O6 C15 C16A -157.4(7) 2_656 . . . ?
Tb3 O14 C43 O13 134.2(4) . . . . ?
Tb3 O14 C43 C44 -47.9(6) . . . . ?
Tb3 O15 C50 O16 -1.0(3) . . . . ?
Tb3 O15 C50 C51 179.9(3) . . . . ?
Tb3 O16 C50 O15 1.1(3) . . . . ?
Tb3 O16 C50 C51 -179.8(3) . . . . ?
Tb3 O18 C57 O17 -12.9(6) . . . . ?
Tb3 O18 C57 C58 168.0(6) . . . . ?
Tb3 O18 C57 C58A 157.3(18) . . . . ?
Tb3 C1 C2 C3 60(3) 2_656 . . . ?
Tb3 C1 C2 C7 -123(2) 2_656 . . . ?
Tb3 C1 C2A C3A 107(4) 2_656 . . . ?
Tb3 C1 C2A C7A -69(5) 2_656 . . . ?
O1 C1 C2 C3 -161.0(9) . . . . ?
O1 C1 C2 C7 15.7(16) . . . . ?
O1 C1 C2A C3A -165.1(16) . . . . ?
O1 C1 C2A C7A 19(3) . . . . ?
O2 C1 C2 C3 17.5(15) . . . . ?
O2 C1 C2 C7 -165.8(10) . . . . ?
O2 C1 C2A C3A 18(3) . . . . ?
O2 C1 C2A C7A -158.0(16) . . . . ?
O3 C8 C9 C10 -165.4(4) . . . . ?
O3 C8 C9 C14 14.7(5) . . . . ?
O4 C8 C9 C10 13.4(5) . . . . ?
O4 C8 C9 C14 -166.6(4) . . . . ?
O5 C15 C16 C17 -179.9(6) . . . . ?
O5 C15 C16 C21 -0.1(8) . . . . ?
O5 C15 C16A C17A 171.7(11) . . . . ?
O5 C15 C16A C21A -9.5(16) . . . . ?
O6 C15 C16 C17 0.2(9) . . . . ?
O6 C15 C16 C21 179.9(5) . . . . ?
O6 C15 C16A C17A -15.6(15) . . . . ?
O6 C15 C16A C21A 163.2(10) . . . . ?
O7 C22 C23 C24 18.3(6) . . . . ?
O7 C22 C23 C28 -165.7(4) . . . . ?
O8 C22 C23 C24 -162.4(4) . . . . ?
O8 C22 C23 C28 13.6(6) . . . . ?
O9 C29 C30 C31 -6(3) . . . . ?
O9 C29 C30 C35 171.6(17) . . . . ?
O9 C29 C30A C31A -4(3) . . . . ?
O9 C29 C30A C35A 179.6(18) . . . . ?
O10 C29 C30 C31 179.6(18) . . . . ?
O10 C29 C30 C35 -2(3) . . . . ?
O10 C29 C30A C31A 171.4(16) . . . . ?
O10 C29 C30A C35A -5(3) . . . . ?
O11 C36 C37 C38 -15.3(5) . . . . ?
O11 C36 C37 C42 165.9(4) . . . . ?
O12 C36 C37 C38 164.8(4) . . . . ?
O12 C36 C37 C42 -13.9(5) . . . . ?
O13 C43 C44 C45 157.3(3) . . . . ?
O13 C43 C44 C49 -22.5(5) . . . . ?
O14 C43 C44 C45 -20.4(5) . . . . ?
O14 C43 C44 C49 159.7(4) . . . . ?
O15 C50 C51 C52 -28.0(5) . . . . ?
O15 C50 C51 C56 150.4(4) . . . . ?
O16 C50 C51 C52 152.9(4) . . . . ?
O16 C50 C51 C56 -28.8(5) . . . . ?
O17 C57 C58 C59 6.2(14) . . . . ?
O17 C57 C58 C63 -179.9(8) . . . . ?
O17 C57 C58A C59A -40(3) . . . . ?
O17 C57 C58A C63A 155(3) . . . . ?
O18 C57 C58 C59 -174.7(9) . . . . ?
O18 C57 C58 C63 -0.8(13) . . . . ?
O18 C57 C58A C59A 149(2) . . . . ?
O18 C57 C58A C63A -16(4) . . . . ?
C1 C2 C3 C4 177.5(13) . . . . ?
C1 C2 C7 C6 -178.6(12) . . . . ?
C1 C2A C3A C4A 180(2) . . . . ?
C1 C2A C7A C6A 179(2) . . . . ?
C2 C3 C4 C5 1.0(17) . . . . ?
C2A C3A C4A C5A 2(3) . . . . ?
C3 C2 C7 C6 -1.9(18) . . . . ?
C3 C4 C5 C6 -1.6(15) . . . . ?
C3A C2A C7A C6A 3(3) . . . . ?
C3A C4A C5A C6A 2(3) . . . . ?
C4 C5 C6 C7 0.4(15) . . . . ?
C4A C5A C6A C7A -3(3) . . . . ?
C5 C6 C7 C2 1.3(16) . . . . ?
C5A C6A C7A C2A 0(3) . . . . ?
C7 C2 C3 C4 0.7(19) . . . . ?
C7A C2A C3A C4A -5(3) . . . . ?
C8 C9 C10 C11 178.6(5) . . . . ?
C8 C9 C14 C13 -179.5(4) . . . . ?
C9 C10 C11 C12 2.0(9) . . . . ?
C10 C9 C14 C13 0.6(7) . . . . ?
C10 C11 C12 C13 -1.6(10) . . . . ?
C11 C12 C13 C14 0.7(10) . . . . ?
C12 C13 C14 C9 -0.2(9) . . . . ?
C14 C9 C10 C11 -1.4(7) . . . . ?
C15 C16 C17 C18 -179.9(6) . . . . ?
C15 C16 C21 C20 -179.9(6) . . . . ?
C15 C16A C17A C18A -177.6(11) . . . . ?
C15 C16A C21A C20A 175.6(10) . . . . ?
C16 C17 C18 C19 0.0(11) . . . . ?
C16A C17A C18A C19A -1(2) . . . . ?
C17 C16 C21 C20 -0.1(11) . . . . ?
C17 C18 C19 C20 -0.7(11) . . . . ?
C17A C16A C21A C20A -6(2) . . . . ?
C17A C18A C19A C20A 1(2) . . . . ?
C18 C19 C20 C21 0.9(11) . . . . ?
C18A C19A C20A C21A -2.9(19) . . . . ?
C19 C20 C21 C16 -0.5(10) . . . . ?
C19A C20A C21A C16A 5.2(18) . . . . ?
C21 C16 C17 C18 0.3(12) . . . . ?
C21A C16A C17A C18A 4(2) . . . . ?
C22 C23 C24 C25 175.5(5) . . . . ?
C22 C23 C28 C27 -178.0(4) . . . . ?
C23 C24 C25 C26 2.6(9) . . . . ?
C24 C23 C28 C27 -1.9(7) . . . . ?
C24 C25 C26 C27 -2.0(10) . . . . ?
C25 C26 C27 C28 -0.5(10) . . . . ?
C26 C27 C28 C23 2.5(8) . . . . ?
C28 C23 C24 C25 -0.6(7) . . . . ?
C29 C30 C31 C32 -177.3(18) . . . . ?
C29 C30 C35 C34 178.1(16) . . . . ?
C29 C30A C31A C32A 177.4(16) . . . . ?
C29 C30A C35A C34A -179.2(18) . . . . ?
C30 C31 C32 C33 -1(2) . . . . ?
C30A C31A C32A C33A 2(2) . . . . ?
C31 C30 C35 C34 -4(4) . . . . ?
C31 C32 C33 C34 -3(2) . . . . ?
C31A C30A C35A C34A 5(3) . . . . ?
C31A C32A C33A C34A 3(2) . . . . ?
C32 C33 C34 C35 4(2) . . . . ?
C32A C33A C34A C35A -5(2) . . . . ?
C33 C34 C35 C30 0(3) . . . . ?
C33A C34A C35A C30A 1(2) . . . . ?
C35 C30 C31 C32 5(3) . . . . ?
C35A C30A C31A C32A -6(3) . . . . ?
C36 C37 C38 C39 -177.7(4) . . . . ?
C36 C37 C42 C41 -179.8(4) . . . . ?
C37 C38 C39 C40 -2.1(7) . . . . ?
C38 C37 C42 C41 1.4(6) . . . . ?
C38 C39 C40 C41 0.5(7) . . . . ?
C39 C40 C41 C42 2.1(8) . . . . ?
C40 C41 C42 C37 -3.1(7) . . . . ?
C42 C37 C38 C39 1.1(6) . . . . ?
C43 C44 C45 C46 179.4(4) . . . . ?
C43 C44 C49 C48 -178.3(4) . . . . ?
C44 C45 C46 C47 -0.8(7) . . . . ?
C45 C44 C49 C48 1.9(6) . . . . ?
C45 C46 C47 C48 1.4(8) . . . . ?
C46 C47 C48 C49 -0.3(8) . . . . ?
C47 C48 C49 C44 -1.4(8) . . . . ?
C49 C44 C45 C46 -0.8(6) . . . . ?
C50 C51 C52 C53 177.8(4) . . . . ?
C50 C51 C56 C55 -175.4(4) . . . . ?
C51 C52 C53 C54 -2.7(7) . . . . ?
C52 C51 C56 C55 2.9(7) . . . . ?
C52 C53 C54 C55 3.5(9) . . . . ?
C53 C54 C55 C56 -1.1(10) . . . . ?
C54 C55 C56 C51 -2.1(8) . . . . ?
C56 C51 C52 C53 -0.6(6) . . . . ?
C57 C58 C59 C60 174.8(8) . . . . ?
C57 C58 C63 C62 -173.7(8) . . . . ?
C57 C58A C59A C60A -177(2) . . . . ?
C57 C58A C63A C62A 176(2) . . . . ?
C58 C59 C60 C61 -3.2(14) . . . . ?
C58A C59A C60A C61A 6(4) . . . . ?
C59 C58 C63 C62 0.3(15) . . . . ?
C59 C60 C61 C62 4.6(15) . . . . ?
C59A C58A C63A C62A 12(5) . . . . ?
C59A C60A C61A C62A 1(4) . . . . ?
C60 C61 C62 C63 -3.6(15) . . . . ?
C60A C61A C62A C63A -1(4) . . . . ?
C61 C62 C63 C58 1.1(15) . . . . ?
C61A C62A C63A C58A -5(4) . . . . ?
C63 C58 C59 C60 0.8(15) . . . . ?
C63A C58A C59A C60A -12(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_19tm
_database_code_depnum_ccdc_archive 'CCDC 2064178'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H45 O18 Tm3'
_chemical_formula_sum            'C63 H45 O18 Tm3'
_chemical_formula_weight         1596.78
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3218(8)
_cell_length_b                   22.5530(15)
_cell_length_c                   22.9222(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.884(3)
_cell_angle_gamma                90
_cell_volume                     5822.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      31.739
_cell_measurement_theta_min      2.768
_shelx_estimated_absorpt_T_max   0.608
_shelx_estimated_absorpt_T_min   0.459
_exptl_absorpt_coefficient_mu    4.606
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1069 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.7861.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            177067
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.890
_diffrn_reflns_theta_min         2.540
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15328
_reflns_number_total             19998
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.956
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         19998
_refine_ls_number_restraints     813
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0088P)²+8.3225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0536
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Tm1-O1 \\sim Tm1-O1A
 with sigma of 0.02
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C1-C7 \\sim C1A-C7A
 with sigma of 0.04
 O1-C1 \\sim O1A-C1A
 with sigma of 0.02
 O2-C2 \\sim O2A-C2A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 O2-C1 \\sim O2A-C1A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 Tm1-C1 \\sim Tm1-C1A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 O1-C2 \\sim O1A-C2A
 with sigma of 0.04
 C59-C60 \\sim C59A-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C58-C63 \\sim C58A-C63A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 C61-C63 \\sim C61A-C63A
 with sigma of 0.04
 C57-C63 \\sim C57-C63A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C58-C62 \\sim C58A-C62A
 with sigma of 0.04
 C57-C59 \\sim C57-C59A
 with sigma of 0.04
 C59-C61 \\sim C59A-C61A
 with sigma of 0.04
 C59-C63 \\sim C59A-C63A
 with sigma of 0.04
 C57-C58 \\sim C57-C58A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C29-C35 \\sim C29-C35A
 with sigma of 0.04
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C30-C35 \\sim C30A-C35A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C16-C20 \\sim C16A-C20A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C16-C21 \\sim C16A-C21A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C15-C21 \\sim C15-C21A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C15-C17 \\sim C15-C17A
 with sigma of 0.04
2. Restrained planarity
 C58A, C59A, C60A, C61A, C62A, C63A
 with sigma of 0.1
 C2, C3, C4, C5, C6, C7
 with sigma of 0.1
 C2A, C3A, C4A, C5A, C6A, C7A
 with sigma of 0.1
 C58, C59, C60, C61, C62, C63
 with sigma of 0.1
 C30, C31, C32, C33, C34, C35
 with sigma of 0.1
 C30A, C31A, C32A, C33A, C34A, C35A
 with sigma of 0.1
 C16, C17, C18, C19, C20, C21
 with sigma of 0.1
 C16A, C17A, C18A, C19A, C20A, C21A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(O1A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq,
Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C58A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C63A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Tm1, O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Tm1, O1, O2, C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58A, C59A, C60A, C61A, C62A, C63A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30A, C31A, C32A, C33A, C34A, C35A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16A, C17A, C18A, C19A, C20A, C21A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O1A)=Sof(O2A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(1)
 Sof(C58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=
 Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=1-FVAR(2)
 Sof(C58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=
 Sof(H62)=Sof(C63)=Sof(H63)=FVAR(2)
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=1-FVAR(3)
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=FVAR(3)
 Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=1-FVAR(4)
 Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17),
 C17A(H17A), C18(H18), C18A(H18A), C19(H19), C19A(H19A), C20(H20), C20A(H20A),
 C21(H21), C21A(H21A), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C31(H31), C31A(H31A), C32(H32), C32A(H32A), C33(H33), C33A(H33A), C34(H34),
 C34A(H34A), C35(H35), C35A(H35A), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C59(H59), C59A(H59A), C60(H60), C60A(H60A),
 C61(H61), C61A(H61A), C62(H62), C62A(H62A), C63(H63), C63A(H63A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.66037(2) 0.61216(2) 0.71315(2) 0.03549(3) Uani 1 1 d D . . . .
Tm2 Tm 0.53170(2) 0.42976(2) 0.76732(2) 0.03085(3) Uani 1 1 d . . . . .
Tm3 Tm 0.63802(2) 0.27520(2) 0.82606(2) 0.03262(3) Uani 1 1 d . . . . .
O1 O 0.6647(9) 0.6601(4) 0.6311(3) 0.0598(17) Uani 0.561(18) 1 d D U P A 1
O1A O 0.7138(10) 0.6766(4) 0.6427(3) 0.050(2) Uani 0.439(18) 1 d D U P A 2
O2 O 0.8196(9) 0.7097(3) 0.6045(4) 0.0518(17) Uani 0.561(18) 1 d D U P A 1
O2A O 0.8576(9) 0.7063(4) 0.5940(5) 0.0453(18) Uani 0.439(18) 1 d D U P A 2
O3 O 0.8459(2) 0.62732(12) 0.74270(13) 0.0638(7) Uani 1 1 d . . . . .
O4 O 0.9611(2) 0.70195(9) 0.72244(10) 0.0482(5) Uani 1 1 d . . . . .
O5 O 0.6009(2) 0.69785(10) 0.74550(12) 0.0632(7) Uani 1 1 d . . . . .
O6 O 0.6988(2) 0.77541(10) 0.71772(12) 0.0551(6) Uani 1 1 d . . . . .
O7 O 0.6340(2) 0.57571(10) 0.79877(10) 0.0522(6) Uani 1 1 d . . . . .
O8 O 0.5448(2) 0.50027(9) 0.83735(10) 0.0441(5) Uani 1 1 d . . . . .
O9 O 0.7223(2) 0.53282(10) 0.66716(12) 0.0614(7) Uani 1 1 d . . . . .
O10 O 0.6776(2) 0.45238(11) 0.71524(10) 0.0493(6) Uani 1 1 d . . . . .
O11 O 0.4757(2) 0.58505(12) 0.68574(13) 0.0688(8) Uani 1 1 d . . . . .
O12 O 0.4187(2) 0.49834(10) 0.71876(11) 0.0501(6) Uani 1 1 d . . . . .
O13 O 0.4424(2) 0.37708(9) 0.68452(10) 0.0466(5) Uani 1 1 d . . . . .
O14 O 0.56863(19) 0.32573(9) 0.74179(9) 0.0393(5) Uani 1 1 d . . . . .
O15 O 0.67409(18) 0.38433(9) 0.83139(9) 0.0389(5) Uani 1 1 d . . . . .
O16 O 0.7354(2) 0.32829(10) 0.90577(11) 0.0555(6) Uani 1 1 d . . . . .
O17 O 0.40025(19) 0.38806(9) 0.82080(10) 0.0466(5) Uani 1 1 d . . . . .
O18 O 0.46611(19) 0.30174(10) 0.85748(11) 0.0487(6) Uani 1 1 d . . . . .
C1 C 0.7408(11) 0.6725(5) 0.5955(4) 0.048(2) Uani 0.561(18) 1 d D U P A 1
C1A C 0.7654(12) 0.6754(7) 0.5948(5) 0.043(2) Uani 0.439(18) 1 d D U P A 2
C2 C 0.7158(12) 0.6397(8) 0.5417(5) 0.052(2) Uani 0.561(18) 1 d D U P A 1
C2A C 0.7309(14) 0.6392(10) 0.5414(7) 0.055(3) Uani 0.439(18) 1 d D U P A 2
C3 C 0.7926(11) 0.6276(5) 0.5027(5) 0.059(2) Uani 0.561(18) 1 d D U P A 1
H3 H 0.868366 0.643960 0.507736 0.071 Uiso 0.561(18) 1 calc R U P A 1
C3A C 0.8178(15) 0.6369(9) 0.5038(7) 0.073(4) Uani 0.439(18) 1 d D U P A 2
H3A H 0.886741 0.658759 0.513434 0.088 Uiso 0.439(18) 1 calc R U P A 2
C4 C 0.7616(12) 0.5910(5) 0.4547(4) 0.073(3) Uani 0.561(18) 1 d D U P A 1
H4 H 0.815355 0.582002 0.427963 0.088 Uiso 0.561(18) 1 calc R U P A 1
C4A C 0.8095(16) 0.6039(8) 0.4519(6) 0.091(4) Uani 0.439(18) 1 d D U P A 2
H4A H 0.869298 0.603353 0.426936 0.109 Uiso 0.439(18) 1 calc R U P A 2
C5 C 0.6492(14) 0.5690(5) 0.4487(5) 0.086(3) Uani 0.561(18) 1 d D U P A 1
H5 H 0.626701 0.544226 0.417045 0.103 Uiso 0.561(18) 1 calc R U P A 1
C5A C 0.7064(19) 0.5725(7) 0.4408(6) 0.090(4) Uani 0.439(18) 1 d D U P A 2
H5A H 0.702755 0.546949 0.408778 0.108 Uiso 0.439(18) 1 calc R U P A 2
C6 C 0.5644(11) 0.5823(6) 0.4885(6) 0.088(3) Uani 0.561(18) 1 d D U P A 1
H6 H 0.487170 0.567901 0.482272 0.105 Uiso 0.561(18) 1 calc R U P A 1
C6A C 0.6056(16) 0.5738(7) 0.4714(7) 0.087(4) Uani 0.439(18) 1 d D U P A 2
H6A H 0.533826 0.555651 0.458605 0.104 Uiso 0.439(18) 1 calc R U P A 2
C7 C 0.5999(10) 0.6171(6) 0.5367(5) 0.073(2) Uani 0.561(18) 1 d D U P A 1
H7 H 0.548608 0.625221 0.564911 0.087 Uiso 0.561(18) 1 calc R U P A 1
C7A C 0.6269(14) 0.6062(7) 0.5242(7) 0.078(3) Uani 0.439(18) 1 d D U P A 2
H7A H 0.567904 0.605739 0.549664 0.094 Uiso 0.439(18) 1 calc R U P A 2
C8 C 0.9449(3) 0.65250(14) 0.74493(14) 0.0402(7) Uani 1 1 d . . . . .
C9 C 1.0477(3) 0.62117(13) 0.77632(13) 0.0370(6) Uani 1 1 d . . . . .
C10 C 1.1546(3) 0.64909(17) 0.78927(19) 0.0629(11) Uani 1 1 d . . . . .
H10 H 1.164018 0.688127 0.777534 0.076 Uiso 1 1 calc R U . . .
C11 C 1.2484(4) 0.6196(2) 0.8196(2) 0.0852(15) Uani 1 1 d . . . . .
H11 H 1.319892 0.639282 0.829221 0.102 Uiso 1 1 calc R U . . .
C12 C 1.2372(5) 0.5623(3) 0.8355(2) 0.0863(15) Uani 1 1 d . . . . .
H12 H 1.301404 0.542058 0.854690 0.104 Uiso 1 1 calc R U . . .
C13 C 1.1318(5) 0.5349(2) 0.8233(2) 0.0937(17) Uani 1 1 d . . . . .
H13 H 1.123421 0.495820 0.835178 0.112 Uiso 1 1 calc R U . . .
C14 C 1.0358(4) 0.56355(17) 0.79345(19) 0.0665(11) Uani 1 1 d . . . . .
H14 H 0.963859 0.543841 0.785129 0.080 Uiso 1 1 calc R U . . .
C15 C 0.6116(3) 0.75265(13) 0.73784(14) 0.0405(7) Uani 1 1 d D . . . .
C16 C 0.5149(8) 0.7918(3) 0.7528(5) 0.041(2) Uani 0.71(2) 1 d D U P B 1
C16A C 0.5220(16) 0.7907(6) 0.7621(12) 0.030(2) Uani 0.29(2) 1 d D U P B 2
C17 C 0.5380(8) 0.8518(3) 0.7608(5) 0.055(2) Uani 0.71(2) 1 d D U P B 1
H17 H 0.612186 0.867082 0.754955 0.066 Uiso 0.71(2) 1 calc R U P B 1
C17A C 0.5131(16) 0.8505(6) 0.7487(9) 0.040(3) Uani 0.29(2) 1 d D U P B 2
H17A H 0.570126 0.868433 0.728186 0.048 Uiso 0.29(2) 1 calc R U P B 2
C18 C 0.4502(8) 0.8885(3) 0.7775(5) 0.076(3) Uani 0.71(2) 1 d D U P B 1
H18 H 0.465351 0.928588 0.784163 0.091 Uiso 0.71(2) 1 calc R U P B 1
C18A C 0.4191(17) 0.8840(7) 0.7659(8) 0.049(3) Uani 0.29(2) 1 d D U P B 2
H18A H 0.405578 0.922759 0.753139 0.059 Uiso 0.29(2) 1 calc R U P B 2
C19 C 0.3373(7) 0.8649(4) 0.7843(6) 0.069(2) Uani 0.71(2) 1 d D U P B 1
H19 H 0.275194 0.890145 0.791218 0.083 Uiso 0.71(2) 1 calc R U P B 1
C19A C 0.3440(17) 0.8553(7) 0.8044(10) 0.057(4) Uani 0.29(2) 1 d D U P B 2
H19A H 0.297501 0.878012 0.827040 0.069 Uiso 0.29(2) 1 calc R U P B 2
C20 C 0.3188(6) 0.8059(3) 0.7809(6) 0.067(2) Uani 0.71(2) 1 d D U P B 1
H20 H 0.246677 0.790137 0.789339 0.080 Uiso 0.71(2) 1 calc R U P B 1
C20A C 0.3409(15) 0.7963(7) 0.8076(10) 0.055(4) Uani 0.29(2) 1 d D U P B 2
H20A H 0.277773 0.777546 0.822901 0.065 Uiso 0.29(2) 1 calc R U P B 2
C21 C 0.4068(6) 0.7691(3) 0.7648(5) 0.0508(18) Uani 0.71(2) 1 d D U P B 1
H21 H 0.393284 0.728481 0.761917 0.061 Uiso 0.71(2) 1 calc R U P B 1
C21A C 0.4307(15) 0.7632(7) 0.7883(10) 0.049(4) Uani 0.29(2) 1 d D U P B 2
H21A H 0.430757 0.722229 0.792799 0.058 Uiso 0.29(2) 1 calc R U P B 2
C22 C 0.5805(3) 0.55283(13) 0.83873(14) 0.0383(6) Uani 1 1 d . . . . .
C23 C 0.5601(3) 0.59017(14) 0.89061(14) 0.0399(7) Uani 1 1 d . . . . .
C24 C 0.5678(4) 0.65115(16) 0.88731(18) 0.0644(11) Uani 1 1 d . . . . .
H24 H 0.590019 0.669012 0.853532 0.077 Uiso 1 1 calc R U . . .
C25 C 0.5424(5) 0.6856(2) 0.9343(2) 0.0938(17) Uani 1 1 d . . . . .
H25 H 0.543999 0.726688 0.931375 0.113 Uiso 1 1 calc R U . . .
C26 C 0.5150(5) 0.6596(2) 0.9852(2) 0.0913(16) Uani 1 1 d . . . . .
H26 H 0.501471 0.682968 1.017265 0.110 Uiso 1 1 calc R U . . .
C27 C 0.5078(5) 0.5997(2) 0.98852(19) 0.0814(14) Uani 1 1 d . . . . .
H27 H 0.488644 0.582008 1.022997 0.098 Uiso 1 1 calc R U . . .
C28 C 0.5284(4) 0.56482(17) 0.94141(17) 0.0607(10) Uani 1 1 d . . . . .
H28 H 0.520871 0.523857 0.943856 0.073 Uiso 1 1 calc R U . . .
C29 C 0.7137(3) 0.47765(14) 0.67143(14) 0.0407(6) Uani 1 1 d D . . . .
C30 C 0.7360(17) 0.4410(6) 0.6198(6) 0.036(2) Uani 0.45(3) 1 d D U P C 1
C30A C 0.7597(15) 0.4409(5) 0.6245(5) 0.037(2) Uani 0.55(3) 1 d D U P C 2
C31 C 0.7634(17) 0.4684(6) 0.5693(6) 0.051(3) Uani 0.45(3) 1 d D U P C 1
H31 H 0.765595 0.509537 0.567491 0.061 Uiso 0.45(3) 1 calc R U P C 1
C31A C 0.7947(14) 0.4652(6) 0.5736(5) 0.054(2) Uani 0.55(3) 1 d D U P C 2
H31A H 0.793602 0.506125 0.568575 0.065 Uiso 0.55(3) 1 calc R U P C 2
C32 C 0.787(2) 0.4358(6) 0.5218(6) 0.068(3) Uani 0.45(3) 1 d D U P C 1
H32 H 0.805649 0.455142 0.487990 0.082 Uiso 0.45(3) 1 calc R U P C 1
C32A C 0.8312(16) 0.4291(5) 0.5303(5) 0.070(3) Uani 0.55(3) 1 d D U P C 2
H32A H 0.853879 0.445491 0.495933 0.084 Uiso 0.55(3) 1 calc R U P C 2
C33 C 0.785(2) 0.3757(6) 0.5228(7) 0.073(4) Uani 0.45(3) 1 d D U P C 1
H33 H 0.803648 0.353967 0.490473 0.088 Uiso 0.45(3) 1 calc R U P C 1
C33A C 0.8337(17) 0.3694(5) 0.5381(7) 0.079(3) Uani 0.55(3) 1 d D U P C 2
H33A H 0.856966 0.344995 0.508622 0.095 Uiso 0.55(3) 1 calc R U P C 2
C34 C 0.7561(19) 0.3475(5) 0.5720(7) 0.065(3) Uani 0.45(3) 1 d D U P C 1
H34 H 0.751998 0.306363 0.572586 0.078 Uiso 0.45(3) 1 calc R U P C 1
C34A C 0.8024(17) 0.3446(5) 0.5889(8) 0.075(3) Uani 0.55(3) 1 d D U P C 2
H34A H 0.806688 0.303735 0.594069 0.090 Uiso 0.55(3) 1 calc R U P C 2
C35 C 0.7324(17) 0.3794(6) 0.6206(6) 0.048(3) Uani 0.45(3) 1 d D U P C 1
H35 H 0.714049 0.359621 0.654164 0.058 Uiso 0.45(3) 1 calc R U P C 1
C35A C 0.7647(15) 0.3801(5) 0.6322(7) 0.055(3) Uani 0.55(3) 1 d D U P C 2
H35A H 0.742652 0.363185 0.666455 0.067 Uiso 0.55(3) 1 calc R U P C 2
C36 C 0.3975(3) 0.54660(14) 0.69289(14) 0.0411(7) Uani 1 1 d . . . . .
C37 C 0.2743(3) 0.55984(13) 0.66800(13) 0.0375(6) Uani 1 1 d . . . . .
C38 C 0.2407(3) 0.61516(16) 0.64754(18) 0.0612(10) Uani 1 1 d . . . . .
H38 H 0.296465 0.645533 0.648550 0.073 Uiso 1 1 calc R U . . .
C39 C 0.1235(4) 0.62603(19) 0.62525(19) 0.0699(12) Uani 1 1 d . . . . .
H39 H 0.101002 0.663719 0.611920 0.084 Uiso 1 1 calc R U . . .
C40 C 0.0433(4) 0.5821(2) 0.62302(18) 0.0703(12) Uani 1 1 d . . . . .
H40 H -0.034693 0.589473 0.607826 0.084 Uiso 1 1 calc R U . . .
C41 C 0.0745(4) 0.5281(2) 0.6424(2) 0.0901(16) Uani 1 1 d . . . . .
H41 H 0.018577 0.497732 0.640225 0.108 Uiso 1 1 calc R U . . .
C42 C 0.1897(3) 0.51695(18) 0.6658(2) 0.0700(12) Uani 1 1 d . . . . .
H42 H 0.209720 0.479391 0.680403 0.084 Uiso 1 1 calc R U . . .
C43 C 0.5014(3) 0.33089(13) 0.69337(13) 0.0377(6) Uani 1 1 d . . . . .
C44 C 0.4994(3) 0.28294(13) 0.64883(14) 0.0433(7) Uani 1 1 d . . . . .
C45 C 0.5912(3) 0.24236(14) 0.64999(16) 0.0506(8) Uani 1 1 d . . . . .
H45 H 0.654857 0.244930 0.678944 0.061 Uiso 1 1 calc R U . . .
C46 C 0.5888(4) 0.19819(17) 0.60842(19) 0.0681(11) Uani 1 1 d . . . . .
H46 H 0.650994 0.171193 0.609162 0.082 Uiso 1 1 calc R U . . .
C47 C 0.4949(5) 0.19400(19) 0.5660(2) 0.0820(15) Uani 1 1 d . . . . .
H47 H 0.492724 0.163576 0.538560 0.098 Uiso 1 1 calc R U . . .
C48 C 0.4038(5) 0.2344(2) 0.5638(2) 0.0851(15) Uani 1 1 d . . . . .
H48 H 0.340474 0.231524 0.534730 0.102 Uiso 1 1 calc R U . . .
C49 C 0.4065(4) 0.27975(17) 0.60513(17) 0.0644(11) Uani 1 1 d . . . . .
H49 H 0.345962 0.307742 0.603241 0.077 Uiso 1 1 calc R U . . .
C50 C 0.7272(3) 0.37856(14) 0.88311(14) 0.0392(7) Uani 1 1 d . . . . .
C51 C 0.7785(3) 0.43129(14) 0.91502(15) 0.0425(7) Uani 1 1 d . . . . .
C52 C 0.8124(3) 0.48021(14) 0.88448(17) 0.0505(8) Uani 1 1 d . . . . .
H52 H 0.805862 0.479636 0.843711 0.061 Uiso 1 1 calc R U . . .
C53 C 0.8558(4) 0.52971(18) 0.9144(2) 0.0712(12) Uani 1 1 d . . . . .
H53 H 0.881371 0.562052 0.893852 0.085 Uiso 1 1 calc R U . . .
C54 C 0.8615(5) 0.5315(2) 0.9736(3) 0.0933(17) Uani 1 1 d . . . . .
H54 H 0.887399 0.565846 0.993348 0.112 Uiso 1 1 calc R U . . .
C55 C 0.8296(5) 0.4835(3) 1.0046(2) 0.0930(16) Uani 1 1 d . . . . .
H55 H 0.835000 0.485096 1.045369 0.112 Uiso 1 1 calc R U . . .
C56 C 0.7891(4) 0.4322(2) 0.97532(17) 0.0657(11) Uani 1 1 d . . . . .
H56 H 0.769367 0.398902 0.996256 0.079 Uiso 1 1 calc R U . . .
C57 C 0.3872(3) 0.34120(13) 0.84920(14) 0.0386(6) Uani 1 1 d D . . . .
C58 C 0.2690(12) 0.3315(6) 0.8705(10) 0.041(3) Uani 0.396(18) 1 d D U P D 1
C58A C 0.2747(8) 0.3307(4) 0.8764(7) 0.0411(19) Uani 0.604(18) 1 d D U P D 2
C59 C 0.2006(10) 0.3807(6) 0.8803(6) 0.040(2) Uani 0.396(18) 1 d D U P D 1
H59 H 0.228666 0.418633 0.873915 0.048 Uiso 0.396(18) 1 calc R U P D 1
C59A C 0.1794(7) 0.3689(4) 0.8662(5) 0.056(3) Uani 0.604(18) 1 d D U P D 2
H59A H 0.187491 0.403267 0.844642 0.067 Uiso 0.604(18) 1 calc R U P D 2
C60 C 0.0910(11) 0.3726(6) 0.8993(7) 0.053(3) Uani 0.396(18) 1 d D U P D 1
H60 H 0.042873 0.405365 0.904034 0.064 Uiso 0.396(18) 1 calc R U P D 1
C60A C 0.0713(8) 0.3567(5) 0.8878(6) 0.069(3) Uani 0.604(18) 1 d D U P D 2
H60A H 0.009882 0.384174 0.882993 0.082 Uiso 0.604(18) 1 calc R U P D 2
C61 C 0.0522(15) 0.3187(7) 0.9113(11) 0.063(4) Uani 0.396(18) 1 d D U P D 1
H61 H -0.018814 0.314702 0.928023 0.075 Uiso 0.396(18) 1 calc R U P D 1
C61A C 0.0556(11) 0.3051(5) 0.9154(8) 0.072(3) Uani 0.604(18) 1 d D U P D 2
H61A H -0.019305 0.294194 0.924824 0.086 Uiso 0.604(18) 1 calc R U P D 2
C62 C 0.1171(12) 0.2671(5) 0.8990(9) 0.067(3) Uani 0.396(18) 1 d D U P D 1
H62 H 0.086468 0.229312 0.903713 0.081 Uiso 0.396(18) 1 calc R U P D 1
C62A C 0.1506(9) 0.2693(4) 0.9295(6) 0.081(3) Uani 0.604(18) 1 d D U P D 2
H62A H 0.142311 0.236493 0.953308 0.097 Uiso 0.604(18) 1 calc R U P D 2
C63 C 0.2284(11) 0.2755(5) 0.8797(8) 0.057(3) Uani 0.396(18) 1 d D U P D 1
H63 H 0.275502 0.242905 0.873049 0.068 Uiso 0.396(18) 1 calc R U P D 1
C63A C 0.2594(8) 0.2805(4) 0.9092(5) 0.063(2) Uani 0.604(18) 1 d D U P D 2
H63A H 0.322086 0.254204 0.917623 0.075 Uiso 0.604(18) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm1 O1 2.174(5) . ?
Tm1 O1A 2.298(7) . ?
Tm1 O3 2.167(2) . ?
Tm1 O5 2.200(2) . ?
Tm1 O7 2.176(2) . ?
Tm1 O9 2.226(2) . ?
Tm1 O11 2.207(2) . ?
Tm2 O8 2.254(2) . ?
Tm2 O10 2.195(2) . ?
Tm2 O12 2.231(2) . ?
Tm2 O13 2.375(2) . ?
Tm2 O14 2.4642(19) . ?
Tm2 O15 2.306(2) . ?
Tm2 O17 2.231(2) . ?
Tm3 O1A 2.834(13) 2_646 ?
Tm3 O2 2.190(8) 2_646 ?
Tm3 O2A 2.400(9) 2_646 ?
Tm3 O4 2.229(2) 2_646 ?
Tm3 O6 2.190(2) 2_646 ?
Tm3 O14 2.310(2) . ?
Tm3 O15 2.496(2) . ?
Tm3 O16 2.361(2) . ?
Tm3 O18 2.225(2) . ?
O1 C1 1.278(8) . ?
O1A C1A 1.295(9) . ?
O2 C1 1.225(8) . ?
O2A C1A 1.258(10) . ?
O3 C8 1.253(4) . ?
O4 C8 1.250(4) . ?
O5 C15 1.256(4) . ?
O6 C15 1.243(3) . ?
O7 C22 1.259(4) . ?
O8 C22 1.252(3) . ?
O9 C29 1.253(4) . ?
O10 C29 1.259(4) . ?
O11 C36 1.261(4) . ?
O12 C36 1.251(4) . ?
O13 C43 1.243(3) . ?
O14 C43 1.285(4) . ?
O15 C50 1.280(4) . ?
O16 C50 1.247(4) . ?
O17 C57 1.258(4) . ?
O18 C57 1.261(3) . ?
C1 C2 1.441(9) . ?
C1A C2A 1.488(10) . ?
C2 C3 1.339(9) . ?
C2 C7 1.401(10) . ?
C2A C3A 1.375(12) . ?
C2A C7A 1.416(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(10) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.398(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(12) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.367(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.423(13) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.400(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(11) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.414(13) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.483(4) . ?
C9 C10 1.370(4) . ?
C9 C14 1.368(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.352(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.347(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.474(6) . ?
C15 C16A 1.481(12) . ?
C16 C17 1.387(8) . ?
C16 C21 1.378(7) . ?
C16A C17A 1.383(14) . ?
C16A C21A 1.394(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(7) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.394(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.408(9) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.439(14) . ?
C19 H19 0.9300 . ?
C19 C20 1.348(8) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.334(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(6) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.369(13) . ?
C21 H21 0.9300 . ?
C21A H21A 0.9300 . ?
C22 C23 1.495(4) . ?
C23 C24 1.381(5) . ?
C23 C28 1.377(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.367(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.358(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.486(10) . ?
C29 C30A 1.493(8) . ?
C30 C31 1.376(10) . ?
C30 C35 1.390(10) . ?
C30A C31A 1.383(9) . ?
C30A C35A 1.384(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.364(11) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.381(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.355(11) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.358(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.363(11) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.369(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(10) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.376(9) . ?
C35 H35 0.9300 . ?
C35A H35A 0.9300 . ?
C36 C37 1.482(4) . ?
C37 C38 1.373(4) . ?
C37 C42 1.359(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.394(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.341(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.334(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.381(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.486(4) . ?
C44 C45 1.384(5) . ?
C44 C49 1.377(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.368(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.373(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.392(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.483(4) . ?
C51 C52 1.382(5) . ?
C51 C56 1.375(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.374(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.353(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.364(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.393(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.488(10) . ?
C57 C58A 1.494(8) . ?
C58 C59 1.382(12) . ?
C58 C63 1.368(12) . ?
C58A C59A 1.381(9) . ?
C58A C63A 1.380(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.370(11) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.393(8) . ?
C60 H60 0.9300 . ?
C60 C61 1.332(13) . ?
C60A H60A 0.9300 . ?
C60A C61A 1.344(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.419(14) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.357(11) . ?
C62 H62 0.9300 . ?
C62 C63 1.391(11) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.384(8) . ?
C63 H63 0.9300 . ?
C63A H63A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tm1 O5 83.6(2) . . ?
O1 Tm1 O7 170.11(18) . . ?
O1 Tm1 O9 87.4(2) . . ?
O1 Tm1 O11 89.8(3) . . ?
O3 Tm1 O1 94.9(3) . . ?
O3 Tm1 O1A 78.7(3) . . ?
O3 Tm1 O5 94.37(10) . . ?
O3 Tm1 O7 89.77(10) . . ?
O3 Tm1 O9 86.12(10) . . ?
O3 Tm1 O11 172.89(10) . . ?
O5 Tm1 O1A 78.1(2) . . ?
O5 Tm1 O9 171.01(10) . . ?
O5 Tm1 O11 91.47(11) . . ?
O7 Tm1 O1A 160.5(3) . . ?
O7 Tm1 O5 87.30(9) . . ?
O7 Tm1 O9 101.68(9) . . ?
O7 Tm1 O11 86.47(10) . . ?
O9 Tm1 O1A 93.3(2) . . ?
O11 Tm1 O1A 106.6(3) . . ?
O11 Tm1 O9 88.73(11) . . ?
O8 Tm2 O13 156.01(8) . . ?
O8 Tm2 O14 147.21(7) . . ?
O8 Tm2 O15 82.49(7) . . ?
O10 Tm2 O8 103.02(9) . . ?
O10 Tm2 O12 89.55(9) . . ?
O10 Tm2 O13 87.93(9) . . ?
O10 Tm2 O14 86.37(8) . . ?
O10 Tm2 O15 86.20(8) . . ?
O10 Tm2 O17 168.10(8) . . ?
O12 Tm2 O8 81.87(8) . . ?
O12 Tm2 O13 76.87(8) . . ?
O12 Tm2 O14 130.11(8) . . ?
O12 Tm2 O15 162.43(8) . . ?
O12 Tm2 O17 100.72(9) . . ?
O13 Tm2 O14 53.32(7) . . ?
O15 Tm2 O13 119.93(7) . . ?
O15 Tm2 O14 66.65(7) . . ?
O17 Tm2 O8 84.54(8) . . ?
O17 Tm2 O13 88.57(9) . . ?
O17 Tm2 O14 82.42(7) . . ?
O17 Tm2 O15 85.70(8) . . ?
O2 Tm3 O1A 37.5(3) 2_646 2_646 ?
O2 Tm3 O2A 11.9(2) 2_646 2_646 ?
O2 Tm3 O4 85.7(2) 2_646 2_646 ?
O2 Tm3 O6 101.7(3) 2_646 2_646 ?
O2 Tm3 O14 166.3(2) 2_646 . ?
O2 Tm3 O15 127.4(2) 2_646 . ?
O2 Tm3 O16 74.3(2) 2_646 . ?
O2 Tm3 O18 94.6(3) 2_646 . ?
O2A Tm3 O15 127.6(2) 2_646 . ?
O4 Tm3 O1A 78.40(17) 2_646 2_646 ?
O4 Tm3 O2A 82.6(3) 2_646 2_646 ?
O4 Tm3 O14 80.67(8) 2_646 . ?
O4 Tm3 O15 145.77(7) 2_646 . ?
O4 Tm3 O16 158.92(8) 2_646 . ?
O6 Tm3 O1A 67.19(15) 2_646 2_646 ?
O6 Tm3 O2A 113.5(3) 2_646 2_646 ?
O6 Tm3 O4 100.26(9) 2_646 2_646 ?
O6 Tm3 O14 81.16(9) 2_646 . ?
O6 Tm3 O15 83.04(8) 2_646 . ?
O6 Tm3 O16 90.27(10) 2_646 . ?
O6 Tm3 O18 162.58(8) 2_646 . ?
O14 Tm3 O1A 137.76(14) . 2_646 ?
O14 Tm3 O2A 159.5(3) . 2_646 ?
O14 Tm3 O15 66.07(7) . . ?
O14 Tm3 O16 119.25(7) . . ?
O15 Tm3 O1A 132.23(17) . 2_646 ?
O16 Tm3 O1A 89.15(16) . 2_646 ?
O16 Tm3 O2A 76.4(3) . 2_646 ?
O16 Tm3 O15 53.20(7) . . ?
O18 Tm3 O1A 130.10(15) . 2_646 ?
O18 Tm3 O2A 82.9(2) . 2_646 ?
O18 Tm3 O4 87.05(9) . 2_646 ?
O18 Tm3 O14 84.50(8) . . ?
O18 Tm3 O15 82.13(7) . . ?
O18 Tm3 O16 88.14(9) . . ?
C1 O1 Tm1 137.6(8) . . ?
Tm1 O1A Tm3 120.7(4) . 2_656 ?
C1A O1A Tm1 139.1(8) . . ?
C1 O2 Tm3 133.3(7) . 2_656 ?
C8 O3 Tm1 156.7(3) . . ?
C8 O4 Tm3 141.2(2) . 2_656 ?
C15 O5 Tm1 141.3(2) . . ?
C15 O6 Tm3 155.3(2) . 2_656 ?
C22 O7 Tm1 158.7(2) . . ?
C22 O8 Tm2 133.1(2) . . ?
C29 O9 Tm1 136.9(2) . . ?
C29 O10 Tm2 149.7(2) . . ?
C36 O11 Tm1 144.1(2) . . ?
C36 O12 Tm2 155.8(2) . . ?
C43 O13 Tm2 96.40(18) . . ?
Tm3 O14 Tm2 108.82(8) . . ?
C43 O14 Tm2 91.09(16) . . ?
C43 O14 Tm3 152.55(19) . . ?
Tm2 O15 Tm3 107.86(8) . . ?
C50 O15 Tm2 150.03(19) . . ?
C50 O15 Tm3 90.23(17) . . ?
C50 O16 Tm3 97.47(19) . . ?
C57 O17 Tm2 139.37(19) . . ?
C57 O18 Tm3 140.4(2) . . ?
O1 C1 C2 110.3(8) . . ?
O2 C1 O1 124.7(8) . . ?
O2 C1 C2 124.9(8) . . ?
O1A C1A C2A 127.2(11) . . ?
O2A C1A O1A 116.7(9) . . ?
O2A C1A C2A 116.0(9) . . ?
C3 C2 C1 126.3(9) . . ?
C3 C2 C7 122.6(8) . . ?
C7 C2 C1 111.0(9) . . ?
C3A C2A C1A 113.1(10) . . ?
C3A C2A C7A 115.7(10) . . ?
C7A C2A C1A 131.1(11) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(9) . . ?
C4 C3 H3 119.3 . . ?
C2A C3A H3A 117.8 . . ?
C2A C3A C4A 124.3(12) . . ?
C4A C3A H3A 117.8 . . ?
C3 C4 H4 121.5 . . ?
C5 C4 C3 117.1(9) . . ?
C5 C4 H4 121.5 . . ?
C3A C4A H4A 122.7 . . ?
C5A C4A C3A 114.6(12) . . ?
C5A C4A H4A 122.7 . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 122.9(9) . . ?
C6 C5 H5 118.5 . . ?
C4A C5A H5A 115.8 . . ?
C4A C5A C6A 128.3(12) . . ?
C6A C5A H5A 115.8 . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.2(9) . . ?
C7 C6 H6 120.9 . . ?
C5A C6A H6A 124.3 . . ?
C5A C6A C7A 111.4(11) . . ?
C7A C6A H6A 124.3 . . ?
C2 C7 H7 121.1 . . ?
C6 C7 C2 117.7(9) . . ?
C6 C7 H7 121.1 . . ?
C2A C7A H7A 117.5 . . ?
C6A C7A C2A 125.0(12) . . ?
C6A C7A H7A 117.5 . . ?
O3 C8 C9 117.3(3) . . ?
O4 C8 O3 123.8(3) . . ?
O4 C8 C9 119.0(3) . . ?
C10 C9 C8 121.2(3) . . ?
C14 C9 C8 119.7(3) . . ?
C14 C9 C10 119.0(3) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.5(4) . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C13 119.3(4) . . ?
C9 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
O5 C15 C16 118.1(4) . . ?
O5 C15 C16A 116.0(7) . . ?
O6 C15 O5 123.3(3) . . ?
O6 C15 C16 118.5(4) . . ?
O6 C15 C16A 120.1(7) . . ?
C17 C16 C15 118.6(6) . . ?
C21 C16 C15 121.3(6) . . ?
C21 C16 C17 119.7(6) . . ?
C17A C16A C15 121.3(12) . . ?
C17A C16A C21A 119.3(11) . . ?
C21A C16A C15 118.1(11) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(7) . . ?
C18 C17 H17 120.3 . . ?
C16A C17A H17A 119.8 . . ?
C16A C17A C18A 120.4(13) . . ?
C18A C17A H17A 119.8 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(7) . . ?
C19 C18 H18 120.2 . . ?
C17A C18A H18A 121.8 . . ?
C17A C18A C19A 116.5(13) . . ?
C19A C18A H18A 121.8 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(6) . . ?
C20 C19 H19 119.9 . . ?
C18A C19A H19A 119.9 . . ?
C20A C19A C18A 120.1(13) . . ?
C20A C19A H19A 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C19A C20A H20A 119.9 . . ?
C19A C20A C21A 120.1(13) . . ?
C21A C20A H20A 119.9 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.7(6) . . ?
C20 C21 H21 119.6 . . ?
C16A C21A H21A 119.9 . . ?
C20A C21A C16A 120.3(12) . . ?
C20A C21A H21A 119.9 . . ?
O7 C22 C23 118.2(3) . . ?
O8 C22 O7 123.2(3) . . ?
O8 C22 C23 118.5(3) . . ?
C24 C23 C22 120.1(3) . . ?
C28 C23 C22 120.9(3) . . ?
C28 C23 C24 118.9(3) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
O9 C29 O10 123.1(3) . . ?
O9 C29 C30 118.0(6) . . ?
O9 C29 C30A 117.3(6) . . ?
O10 C29 C30 118.6(6) . . ?
O10 C29 C30A 119.3(6) . . ?
C31 C30 C29 119.4(10) . . ?
C31 C30 C35 118.0(9) . . ?
C35 C30 C29 122.6(10) . . ?
C31A C30A C29 122.6(9) . . ?
C31A C30A C35A 119.2(8) . . ?
C35A C30A C29 118.2(9) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(11) . . ?
C32 C31 H31 119.6 . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A C30A 120.4(9) . . ?
C32A C31A H31A 119.8 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(11) . . ?
C33 C32 H32 119.4 . . ?
C31A C32A H32A 120.2 . . ?
C33A C32A C31A 119.6(10) . . ?
C33A C32A H32A 120.2 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.1(10) . . ?
C34 C33 H33 120.4 . . ?
C32A C33A H33A 119.6 . . ?
C32A C33A C34A 120.9(9) . . ?
C34A C33A H33A 119.6 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.7(10) . . ?
C35 C34 H34 119.6 . . ?
C33A C34A H34A 119.9 . . ?
C33A C34A C35A 120.1(9) . . ?
C35A C34A H34A 119.9 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.1(10) . . ?
C34 C35 H35 119.9 . . ?
C30A C35A H35A 120.1 . . ?
C34A C35A C30A 119.8(9) . . ?
C34A C35A H35A 120.1 . . ?
O11 C36 C37 117.2(3) . . ?
O12 C36 O11 123.8(3) . . ?
O12 C36 C37 119.0(3) . . ?
C38 C37 C36 122.1(3) . . ?
C42 C37 C36 120.2(3) . . ?
C42 C37 C38 117.7(3) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(4) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 121.3(4) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
O13 C43 O14 118.5(3) . . ?
O13 C43 C44 121.9(3) . . ?
O14 C43 C44 119.6(3) . . ?
C45 C44 C43 120.6(3) . . ?
C49 C44 C43 119.7(3) . . ?
C49 C44 C45 119.7(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.9(4) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 119.7(4) . . ?
C44 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
O15 C50 C51 119.9(3) . . ?
O16 C50 O15 119.1(3) . . ?
O16 C50 C51 121.0(3) . . ?
C52 C51 C50 120.4(3) . . ?
C56 C51 C50 119.8(3) . . ?
C56 C51 C52 119.8(3) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.1(4) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.8(4) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 119.9(5) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 119.2(4) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
O17 C57 O18 123.5(3) . . ?
O17 C57 C58 116.8(6) . . ?
O17 C57 C58A 120.0(4) . . ?
O18 C57 C58 119.6(6) . . ?
O18 C57 C58A 116.5(4) . . ?
C59 C58 C57 118.2(10) . . ?
C63 C58 C57 120.9(10) . . ?
C63 C58 C59 120.9(10) . . ?
C59A C58A C57 121.1(7) . . ?
C63A C58A C57 121.1(7) . . ?
C63A C58A C59A 117.7(7) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 C58 119.1(11) . . ?
C60 C59 H59 120.5 . . ?
C58A C59A H59A 119.5 . . ?
C58A C59A C60A 121.1(8) . . ?
C60A C59A H59A 119.5 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(11) . . ?
C61 C60 H60 119.5 . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A C59A 120.1(8) . . ?
C61A C60A H60A 120.0 . . ?
C60 C61 H61 119.3 . . ?
C60 C61 C62 121.4(11) . . ?
C62 C61 H61 119.3 . . ?
C60A C61A H61A 120.4 . . ?
C60A C61A C62A 119.2(9) . . ?
C62A C61A H61A 120.4 . . ?
C61 C62 H62 121.5 . . ?
C63 C62 C61 117.1(10) . . ?
C63 C62 H62 121.5 . . ?
C61A C62A H62A 119.3 . . ?
C61A C62A C63A 121.5(8) . . ?
C63A C62A H62A 119.3 . . ?
C58 C63 C62 120.3(10) . . ?
C58 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C58A C63A C62A 119.9(7) . . ?
C58A C63A H63A 120.1 . . ?
C62A C63A H63A 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tm1 O1 C1 O2 -74.8(16) . . . . ?
Tm1 O1 C1 C2 109.1(14) . . . . ?
Tm1 O1A C1A O2A -121.0(13) . . . . ?
Tm1 O1A C1A C2A 56(2) . . . . ?
Tm1 O3 C8 O4 12.5(8) . . . . ?
Tm1 O3 C8 C9 -167.6(5) . . . . ?
Tm1 O5 C15 O6 -25.0(6) . . . . ?
Tm1 O5 C15 C16 154.2(6) . . . . ?
Tm1 O5 C15 C16A 163.4(12) . . . . ?
Tm1 O7 C22 O8 70.5(7) . . . . ?
Tm1 O7 C22 C23 -110.2(6) . . . . ?
Tm1 O9 C29 O10 -13.3(6) . . . . ?
Tm1 O9 C29 C30 160.6(9) . . . . ?
Tm1 O9 C29 C30A 172.7(8) . . . . ?
Tm1 O11 C36 O12 -12.8(7) . . . . ?
Tm1 O11 C36 C37 168.2(3) . . . . ?
Tm2 O8 C22 O7 -9.5(5) . . . . ?
Tm2 O8 C22 C23 171.2(2) . . . . ?
Tm2 O10 C29 O9 72.2(6) . . . . ?
Tm2 O10 C29 C30 -101.6(10) . . . . ?
Tm2 O10 C29 C30A -113.9(9) . . . . ?
Tm2 O12 C36 O11 0.1(8) . . . . ?
Tm2 O12 C36 C37 179.0(4) . . . . ?
Tm2 O13 C43 O14 8.4(3) . . . . ?
Tm2 O13 C43 C44 -169.4(3) . . . . ?
Tm2 O14 C43 O13 -8.0(3) . . . . ?
Tm2 O14 C43 C44 169.8(3) . . . . ?
Tm2 O15 C50 O16 127.4(3) . . . . ?
Tm2 O15 C50 C51 -52.9(5) . . . . ?
Tm2 O17 C57 O18 5.4(5) . . . . ?
Tm2 O17 C57 C58 -170.9(11) . . . . ?
Tm2 O17 C57 C58A -176.1(7) . . . . ?
Tm3 O1A C1A O2A 12.9(12) 2_656 . . . ?
Tm3 O1A C1A C2A -170.1(19) 2_656 . . . ?
Tm3 O2 C1 O1 -6.5(18) 2_656 . . . ?
Tm3 O2 C1 C2 169.1(12) 2_656 . . . ?
Tm3 O2A C1A O1A -16.0(15) 2_656 . . . ?
Tm3 O2A C1A C2A 166.7(15) 2_656 . . . ?
Tm3 O4 C8 O3 2.8(6) 2_656 . . . ?
Tm3 O4 C8 C9 -177.1(2) 2_656 . . . ?
Tm3 O6 C15 O5 13.3(8) 2_656 . . . ?
Tm3 O6 C15 C16 -165.9(7) 2_656 . . . ?
Tm3 O6 C15 C16A -175.5(13) 2_656 . . . ?
Tm3 O14 C43 O13 129.4(3) . . . . ?
Tm3 O14 C43 C44 -52.7(5) . . . . ?
Tm3 O15 C50 O16 -0.9(3) . . . . ?
Tm3 O15 C50 C51 178.7(3) . . . . ?
Tm3 O16 C50 O15 1.0(3) . . . . ?
Tm3 O16 C50 C51 -178.6(2) . . . . ?
Tm3 O18 C57 O17 -12.3(6) . . . . ?
Tm3 O18 C57 C58 163.9(11) . . . . ?
Tm3 O18 C57 C58A 169.1(7) . . . . ?
O1 C1 C2 C3 -158.8(12) . . . . ?
O1 C1 C2 C7 16.7(18) . . . . ?
O1A C1A C2A C3A -165.5(14) . . . . ?
O1A C1A C2A C7A 12(4) . . . . ?
O2 C1 C2 C3 25(2) . . . . ?
O2 C1 C2 C7 -159.4(12) . . . . ?
O2A C1A C2A C3A 11(2) . . . . ?
O2A C1A C2A C7A -171(2) . . . . ?
O3 C8 C9 C10 -169.2(3) . . . . ?
O3 C8 C9 C14 9.9(5) . . . . ?
O4 C8 C9 C10 10.7(5) . . . . ?
O4 C8 C9 C14 -170.1(3) . . . . ?
O5 C15 C16 C17 161.8(8) . . . . ?
O5 C15 C16 C21 -11.5(13) . . . . ?
O5 C15 C16A C17A -169.8(14) . . . . ?
O5 C15 C16A C21A -3(2) . . . . ?
O6 C15 C16 C17 -18.9(13) . . . . ?
O6 C15 C16 C21 167.7(8) . . . . ?
O6 C15 C16A C17A 18(2) . . . . ?
O6 C15 C16A C21A -175.0(15) . . . . ?
O7 C22 C23 C24 18.3(5) . . . . ?
O7 C22 C23 C28 -164.5(3) . . . . ?
O8 C22 C23 C24 -162.4(3) . . . . ?
O8 C22 C23 C28 14.8(5) . . . . ?
O9 C29 C30 C31 -1.0(15) . . . . ?
O9 C29 C30 C35 177.9(12) . . . . ?
O9 C29 C30A C31A -9.5(13) . . . . ?
O9 C29 C30A C35A 172.0(9) . . . . ?
O10 C29 C30 C31 173.2(8) . . . . ?
O10 C29 C30 C35 -7.9(18) . . . . ?
O10 C29 C30A C31A 176.3(8) . . . . ?
O10 C29 C30A C35A -2.2(15) . . . . ?
O11 C36 C37 C38 -11.7(5) . . . . ?
O11 C36 C37 C42 169.6(4) . . . . ?
O12 C36 C37 C38 169.3(3) . . . . ?
O12 C36 C37 C42 -9.4(5) . . . . ?
O13 C43 C44 C45 158.3(3) . . . . ?
O13 C43 C44 C49 -20.1(5) . . . . ?
O14 C43 C44 C45 -19.5(5) . . . . ?
O14 C43 C44 C49 162.1(3) . . . . ?
O15 C50 C51 C52 -25.7(4) . . . . ?
O15 C50 C51 C56 152.3(3) . . . . ?
O16 C50 C51 C52 153.9(3) . . . . ?
O16 C50 C51 C56 -28.1(5) . . . . ?
O17 C57 C58 C59 -26(2) . . . . ?
O17 C57 C58 C63 153.2(15) . . . . ?
O17 C57 C58A C59A 6.4(16) . . . . ?
O17 C57 C58A C63A -178.1(10) . . . . ?
O18 C57 C58 C59 157.3(11) . . . . ?
O18 C57 C58 C63 -23(2) . . . . ?
O18 C57 C58A C59A -174.9(10) . . . . ?
O18 C57 C58A C63A 0.5(16) . . . . ?
C1 C2 C3 C4 174.4(17) . . . . ?
C1 C2 C7 C6 -177.3(13) . . . . ?
C1A C2A C3A C4A 177(2) . . . . ?
C1A C2A C7A C6A 180(2) . . . . ?
C2 C3 C4 C5 1.2(11) . . . . ?
C2A C3A C4A C5A -0.6(14) . . . . ?
C3 C2 C7 C6 -1.6(19) . . . . ?
C3 C4 C5 C6 0.5(15) . . . . ?
C3A C2A C7A C6A -2(2) . . . . ?
C3A C4A C5A C6A 7(2) . . . . ?
C4 C5 C6 C7 -2.7(16) . . . . ?
C4A C5A C6A C7A -10(2) . . . . ?
C5 C6 C7 C2 3.2(17) . . . . ?
C5A C6A C7A C2A 7(2) . . . . ?
C7 C2 C3 C4 -0.6(14) . . . . ?
C7A C2A C3A C4A -1.2(15) . . . . ?
C8 C9 C10 C11 178.6(4) . . . . ?
C8 C9 C14 C13 -179.3(4) . . . . ?
C9 C10 C11 C12 1.9(8) . . . . ?
C10 C9 C14 C13 -0.1(6) . . . . ?
C10 C11 C12 C13 -2.4(8) . . . . ?
C11 C12 C13 C14 1.7(9) . . . . ?
C12 C13 C14 C9 -0.5(8) . . . . ?
C14 C9 C10 C11 -0.6(6) . . . . ?
C15 C16 C17 C18 -177.0(10) . . . . ?
C15 C16 C21 C20 177.5(8) . . . . ?
C15 C16A C17A C18A 172(2) . . . . ?
C15 C16A C21A C20A -175.3(17) . . . . ?
C16 C17 C18 C19 -2.0(11) . . . . ?
C16A C17A C18A C19A 8.4(16) . . . . ?
C17 C16 C21 C20 4.2(14) . . . . ?
C17 C18 C19 C20 7.2(15) . . . . ?
C17A C16A C21A C20A -8(3) . . . . ?
C17A C18A C19A C20A -21(3) . . . . ?
C18 C19 C20 C21 -6.6(14) . . . . ?
C18A C19A C20A C21A 19(3) . . . . ?
C19 C20 C21 C16 0.9(12) . . . . ?
C19A C20A C21A C16A -4(3) . . . . ?
C21 C16 C17 C18 -3.6(11) . . . . ?
C21A C16A C17A C18A 5.5(18) . . . . ?
C22 C23 C24 C25 176.5(4) . . . . ?
C22 C23 C28 C27 -178.9(4) . . . . ?
C23 C24 C25 C26 3.0(8) . . . . ?
C24 C23 C28 C27 -1.6(6) . . . . ?
C24 C25 C26 C27 -2.8(9) . . . . ?
C25 C26 C27 C28 0.4(9) . . . . ?
C26 C27 C28 C23 1.9(8) . . . . ?
C28 C23 C24 C25 -0.8(6) . . . . ?
C29 C30 C31 C32 178.3(14) . . . . ?
C29 C30 C35 C34 -178.8(13) . . . . ?
C29 C30A C31A C32A -176.8(12) . . . . ?
C29 C30A C35A C34A 177.5(11) . . . . ?
C30 C31 C32 C33 -0.1(15) . . . . ?
C30A C31A C32A C33A -0.6(13) . . . . ?
C31 C30 C35 C34 0(2) . . . . ?
C31 C32 C33 C34 1.5(19) . . . . ?
C31A C30A C35A C34A -1.0(17) . . . . ?
C31A C32A C33A C34A -1.1(16) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C32A C33A C34A C35A 1.8(17) . . . . ?
C33 C34 C35 C30 1(2) . . . . ?
C33A C34A C35A C30A -0.7(18) . . . . ?
C35 C30 C31 C32 -0.7(15) . . . . ?
C35A C30A C31A C32A 1.7(13) . . . . ?
C36 C37 C38 C39 -179.0(4) . . . . ?
C36 C37 C42 C41 -179.5(4) . . . . ?
C37 C38 C39 C40 -0.9(7) . . . . ?
C38 C37 C42 C41 1.7(7) . . . . ?
C38 C39 C40 C41 0.5(7) . . . . ?
C39 C40 C41 C42 0.9(8) . . . . ?
C40 C41 C42 C37 -2.1(8) . . . . ?
C42 C37 C38 C39 -0.3(6) . . . . ?
C43 C44 C45 C46 -179.8(3) . . . . ?
C43 C44 C49 C48 -179.2(4) . . . . ?
C44 C45 C46 C47 -0.5(6) . . . . ?
C45 C44 C49 C48 2.4(6) . . . . ?
C45 C46 C47 C48 1.4(7) . . . . ?
C46 C47 C48 C49 -0.4(8) . . . . ?
C47 C48 C49 C44 -1.5(7) . . . . ?
C49 C44 C45 C46 -1.4(5) . . . . ?
C50 C51 C52 C53 177.6(3) . . . . ?
C50 C51 C56 C55 -175.5(4) . . . . ?
C51 C52 C53 C54 -2.4(6) . . . . ?
C52 C51 C56 C55 2.5(6) . . . . ?
C52 C53 C54 C55 3.1(8) . . . . ?
C53 C54 C55 C56 -0.9(8) . . . . ?
C54 C55 C56 C51 -1.9(8) . . . . ?
C56 C51 C52 C53 -0.4(5) . . . . ?
C57 C58 C59 C60 179.4(17) . . . . ?
C57 C58 C63 C62 -179.3(14) . . . . ?
C57 C58A C59A C60A 174.9(12) . . . . ?
C57 C58A C63A C62A -174.2(10) . . . . ?
C58 C59 C60 C61 3.3(17) . . . . ?
C58A C59A C60A C61A -4.7(13) . . . . ?
C59 C58 C63 C62 0(2) . . . . ?
C59 C60 C61 C62 -7(3) . . . . ?
C59A C58A C63A C62A 1.3(17) . . . . ?
C59A C60A C61A C62A 9(2) . . . . ?
C60 C61 C62 C63 6(3) . . . . ?
C60A C61A C62A C63A -9(2) . . . . ?
C61 C62 C63 C58 -3(2) . . . . ?
C61A C62A C63A C58A 3.4(18) . . . . ?
C63 C58 C59 C60 0.0(18) . . . . ?
C63A C58A C59A C60A -0.7(14) . . . . ?

_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_21lu
_database_code_depnum_ccdc_archive 'CCDC 2064180'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H45 Lu3 O18'
_chemical_formula_sum            'C63 H45 Lu3 O18'
_chemical_formula_weight         1614.90
_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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2439(14)
_cell_length_b                   22.591(2)
_cell_length_c                   23.111(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.311(5)
_cell_angle_gamma                90
_cell_volume                     5834.9(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9284
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      28.262
_cell_measurement_theta_min      2.809
_shelx_estimated_absorpt_T_max   0.579
_shelx_estimated_absorpt_T_min   0.428
_exptl_absorpt_coefficient_mu    5.110
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1086 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.6458.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            210310
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         2.778
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12347
_reflns_number_total             14485
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         14485
_refine_ls_number_restraints     805
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²+14.2054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0572
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C59-C60 \\sim C59A-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C58-C63 \\sim C58A-C63A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 C61-C63 \\sim C61A-C63A
 with sigma of 0.04
 C57-C63 \\sim C57-C63A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C58-C62 \\sim C58A-C62A
 with sigma of 0.04
 C57-C59 \\sim C57-C59A
 with sigma of 0.04
 C59-C61 \\sim C59A-C61A
 with sigma of 0.04
 C59-C63 \\sim C59A-C63A
 with sigma of 0.04
 C57-C58 \\sim C57-C58A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C29-C35 \\sim C29-C35A
 with sigma of 0.04
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C30-C35 \\sim C30A-C35A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C16-C20 \\sim C16A-C20A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C16-C21 \\sim C16A-C21A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C15-C21 \\sim C15-C21A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C15-C17 \\sim C15-C17A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 O2-C1 \\sim O2A-C1A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 O1-C1 \\sim O1A-C1A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 Lu1-O1 \\sim Lu1-O1A
 with sigma of 0.02
 O1-C2 \\sim O1A-C2A
 with sigma of 0.04
 O2-C2 \\sim O2A-C2A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C7 \\sim C1A-C7A
 with sigma of 0.04
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 Lu1-C1 \\sim Lu1-C1A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
2. Restrained planarity
 C58A, C59A, C60A, C61A, C62A, C63A
 with sigma of 0.1
 C58, C59, C60, C61, C62, C63
 with sigma of 0.1
 C30, C31, C32, C33, C34, C35
 with sigma of 0.1
 C30A, C31A, C32A, C33A, C34A, C35A
 with sigma of 0.1
 C16, C17, C18, C19, C20, C21
 with sigma of 0.1
 C16A, C17A, C18A, C19A, C20A, C21A
 with sigma of 0.01
 C2, C3, C4, C5, C6, C7
 with sigma of 0.1
 C2A, C3A, C4A, C5A, C6A, C7A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C58A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C63A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O1A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq,
Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C57, C58, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58A, C59A, C60A, C61A, C62A, C63A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30A, C31A, C32A, C33A, C34A, C35A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16A, C17A, C18A, C19A, C20A, C21A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, O2, C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Sof(C58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=
 Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=1-FVAR(1)
 Sof(C58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=
 Sof(H62)=Sof(C63)=Sof(H63)=FVAR(1)
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=1-FVAR(2)
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=FVAR(2)
 Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=1-FVAR(3)
 Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=FVAR(3)
 Sof(O1A)=Sof(O2A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(4)
 Sof(O1)=Sof(O2)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17),
 C17A(H17A), C18(H18), C18A(H18A), C19(H19), C19A(H19A), C20(H20), C20A(H20A),
 C21(H21), C21A(H21A), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C31(H31), C31A(H31A), C32(H32), C32A(H32A), C33(H33), C33A(H33A), C34(H34),
 C34A(H34A), C35(H35), C35A(H35A), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C59(H59), C59A(H59A), C60(H60), C60A(H60A),
 C61(H61), C61A(H61A), C62(H62), C62A(H62A), C63(H63), C63A(H63A)
;
_atom_sites_solution_hydrogens   geom
_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
Lu1 Lu 0.65947(2) 0.60915(2) 0.71155(2) 0.03604(4) Uani 1 1 d D . . . .
Lu2 Lu 0.53280(2) 0.42763(2) 0.76725(2) 0.03057(4) Uani 1 1 d . . . . .
Lu3 Lu 0.63865(2) 0.27539(2) 0.82661(2) 0.03201(4) Uani 1 1 d . . . . .
O1 O 0.6675(5) 0.65851(19) 0.63176(18) 0.0641(10) Uani 0.832(5) 1 d D U P A 1
O1A O 0.674(2) 0.6377(10) 0.6214(7) 0.060(3) Uani 0.168(5) 1 d D U P A 2
O2 O 0.8210(8) 0.7076(3) 0.6033(2) 0.0597(13) Uani 0.832(5) 1 d D U P A 1
O2A O 0.822(3) 0.7020(16) 0.6135(12) 0.051(3) Uani 0.168(5) 1 d D U P A 2
O3 O 0.8434(3) 0.62985(14) 0.73839(15) 0.0588(8) Uani 1 1 d . . . . .
O4 O 0.9637(3) 0.70306(12) 0.72053(13) 0.0474(7) Uani 1 1 d . . . . .
O5 O 0.5953(3) 0.69399(13) 0.74175(17) 0.0660(10) Uani 1 1 d . . . . .
O6 O 0.6968(2) 0.77023(13) 0.71319(14) 0.0514(7) Uani 1 1 d . . . . .
O7 O 0.6390(3) 0.57473(13) 0.79731(13) 0.0543(8) Uani 1 1 d . . . . .
O8 O 0.5484(3) 0.49920(11) 0.83420(12) 0.0458(7) Uani 1 1 d . . . . .
O9 O 0.7266(3) 0.52947(13) 0.67034(15) 0.0643(9) Uani 1 1 d . . . . .
O10 O 0.6774(2) 0.44892(13) 0.71575(13) 0.0471(7) Uani 1 1 d . . . . .
O11 O 0.4768(3) 0.57929(16) 0.68628(18) 0.0732(11) Uani 1 1 d . . . . .
O12 O 0.4151(3) 0.49424(12) 0.71989(13) 0.0489(7) Uani 1 1 d . . . . .
O13 O 0.4417(3) 0.37443(12) 0.68656(12) 0.0464(7) Uani 1 1 d . . . . .
O14 O 0.5716(2) 0.32428(11) 0.74285(11) 0.0395(6) Uani 1 1 d . . . . .
O15 O 0.6764(2) 0.38361(11) 0.83120(11) 0.0382(6) Uani 1 1 d . . . . .
O16 O 0.7325(3) 0.32821(12) 0.90602(13) 0.0533(7) Uani 1 1 d . . . . .
O17 O 0.4024(2) 0.38739(12) 0.82048(13) 0.0460(7) Uani 1 1 d . . . . .
O18 O 0.4678(2) 0.30132(12) 0.85776(14) 0.0489(7) Uani 1 1 d . . . . .
C1 C 0.7410(10) 0.6700(4) 0.5950(3) 0.0517(9) Uani 0.832(5) 1 d D U P A 1
C1A C 0.743(4) 0.667(2) 0.5918(12) 0.056(2) Uani 0.168(5) 1 d D U P A 2
C2 C 0.7193(6) 0.6377(2) 0.5396(2) 0.0574(9) Uani 0.832(5) 1 d D U P A 1
C2A C 0.765(2) 0.6466(11) 0.5326(9) 0.058(2) Uani 0.168(5) 1 d D U P A 2
C3 C 0.8087(7) 0.6343(3) 0.5035(3) 0.0693(12) Uani 0.832(5) 1 d D U P A 1
H3 H 0.879956 0.654875 0.512666 0.083 Uiso 0.832(5) 1 calc R U P A 1
C3A C 0.860(2) 0.6735(11) 0.5083(9) 0.062(3) Uani 0.168(5) 1 d D U P A 2
H3A H 0.898349 0.704589 0.529087 0.074 Uiso 0.168(5) 1 calc R U P A 2
C4 C 0.7921(8) 0.5999(4) 0.4530(3) 0.0921(19) Uani 0.832(5) 1 d D U P A 1
H4 H 0.851364 0.596017 0.428193 0.111 Uiso 0.832(5) 1 calc R U P A 1
C4A C 0.902(2) 0.6580(12) 0.4558(10) 0.073(3) Uani 0.168(5) 1 d D U P A 2
H4A H 0.963468 0.676964 0.439492 0.088 Uiso 0.168(5) 1 calc R U P A 2
C5 C 0.6835(8) 0.5724(4) 0.4421(3) 0.0902(18) Uani 0.832(5) 1 d D U P A 1
H5 H 0.673310 0.548559 0.409078 0.108 Uiso 0.832(5) 1 calc R U P A 1
C5A C 0.841(3) 0.6129(13) 0.4328(12) 0.069(3) Uani 0.168(5) 1 d D U P A 2
H5A H 0.873333 0.597949 0.400493 0.082 Uiso 0.168(5) 1 calc R U P A 2
C6 C 0.5956(8) 0.5754(3) 0.4715(3) 0.0896(18) Uani 0.832(5) 1 d D U P A 1
H6 H 0.522903 0.557266 0.459278 0.108 Uiso 0.832(5) 1 calc R U P A 1
C6A C 0.749(3) 0.5845(13) 0.4438(11) 0.062(3) Uani 0.168(5) 1 d D U P A 2
H6A H 0.707390 0.557694 0.418487 0.075 Uiso 0.168(5) 1 calc R U P A 2
C7 C 0.6132(7) 0.6078(3) 0.5240(3) 0.0755(14) Uani 0.832(5) 1 d D U P A 1
H7 H 0.552753 0.609010 0.548340 0.091 Uiso 0.832(5) 1 calc R U P A 1
C7A C 0.715(2) 0.5995(11) 0.5021(10) 0.063(3) Uani 0.168(5) 1 d D U P A 2
H7A H 0.658712 0.576465 0.518203 0.076 Uiso 0.168(5) 1 calc R U P A 2
C8 C 0.9445(3) 0.65369(16) 0.74220(17) 0.0389(8) Uani 1 1 d . . . . .
C9 C 1.0456(3) 0.62158(16) 0.77463(17) 0.0366(8) Uani 1 1 d . . . . .
C10 C 1.1557(4) 0.6477(2) 0.7864(2) 0.0645(13) Uani 1 1 d . . . . .
H10 H 1.168088 0.686074 0.773840 0.077 Uiso 1 1 calc R U . . .
C11 C 1.2481(5) 0.6166(3) 0.8169(3) 0.0876(19) Uani 1 1 d . . . . .
H11 H 1.322259 0.634712 0.825333 0.105 Uiso 1 1 calc R U . . .
C12 C 1.2327(6) 0.5603(3) 0.8348(3) 0.0866(19) Uani 1 1 d . . . . .
H12 H 1.296328 0.539514 0.854245 0.104 Uiso 1 1 calc R U . . .
C13 C 1.1232(6) 0.5346(3) 0.8240(3) 0.090(2) Uani 1 1 d . . . . .
H13 H 1.111450 0.496379 0.837232 0.108 Uiso 1 1 calc R U . . .
C14 C 1.0291(5) 0.5647(2) 0.7935(2) 0.0653(14) Uani 1 1 d . . . . .
H14 H 0.954842 0.546482 0.785817 0.078 Uiso 1 1 calc R U . . .
C15 C 0.6089(3) 0.74839(16) 0.73421(18) 0.0396(8) Uani 1 1 d D . . . .
C16 C 0.5171(6) 0.7887(3) 0.7525(4) 0.0425(16) Uani 0.81(2) 1 d D U P B 1
C16A C 0.5165(19) 0.7876(9) 0.7552(12) 0.040(5) Uani 0.19(2) 1 d D U P B 2
C17 C 0.5385(7) 0.8483(3) 0.7570(4) 0.0525(18) Uani 0.81(2) 1 d D U P B 1
H17 H 0.611364 0.863673 0.748506 0.063 Uiso 0.81(2) 1 calc R U P B 1
C17A C 0.508(2) 0.8473(9) 0.7434(11) 0.037(4) Uani 0.19(2) 1 d D U P B 2
H17A H 0.561741 0.865138 0.720809 0.044 Uiso 0.19(2) 1 calc R U P B 2
C18 C 0.4517(9) 0.8855(3) 0.7742(5) 0.078(2) Uani 0.81(2) 1 d D U P B 1
H18 H 0.466512 0.925834 0.778153 0.093 Uiso 0.81(2) 1 calc R U P B 1
C18A C 0.419(3) 0.8807(11) 0.7654(11) 0.048(5) Uani 0.19(2) 1 d D U P B 2
H18A H 0.412871 0.921038 0.757468 0.058 Uiso 0.19(2) 1 calc R U P B 2
C19 C 0.3422(7) 0.8626(4) 0.7856(5) 0.079(3) Uani 0.81(2) 1 d D U P B 1
H19 H 0.283142 0.887881 0.796356 0.095 Uiso 0.81(2) 1 calc R U P B 1
C19A C 0.339(2) 0.8536(11) 0.7996(13) 0.054(5) Uani 0.19(2) 1 d D U P B 2
H19A H 0.279563 0.875920 0.814431 0.065 Uiso 0.19(2) 1 calc R U P B 2
C20 C 0.3203(7) 0.8031(3) 0.7813(6) 0.071(2) Uani 0.81(2) 1 d D U P B 1
H20 H 0.247311 0.787917 0.789759 0.085 Uiso 0.81(2) 1 calc R U P B 1
C20A C 0.347(2) 0.7951(10) 0.8107(14) 0.049(5) Uani 0.19(2) 1 d D U P B 2
H20A H 0.293727 0.777135 0.833110 0.059 Uiso 0.19(2) 1 calc R U P B 2
C21 C 0.4066(6) 0.7659(3) 0.7644(5) 0.056(2) Uani 0.81(2) 1 d D U P B 1
H21 H 0.391659 0.725500 0.760891 0.068 Uiso 0.81(2) 1 calc R U P B 1
C21A C 0.434(2) 0.7620(10) 0.7895(13) 0.045(5) Uani 0.19(2) 1 d D U P B 2
H21A H 0.438843 0.721742 0.797828 0.054 Uiso 0.19(2) 1 calc R U P B 2
C22 C 0.5839(3) 0.55141(16) 0.83620(17) 0.0386(8) Uani 1 1 d . . . . .
C23 C 0.5627(4) 0.58836(17) 0.88777(18) 0.0419(9) Uani 1 1 d . . . . .
C24 C 0.5696(5) 0.6495(2) 0.8849(2) 0.0651(14) Uani 1 1 d . . . . .
H24 H 0.591105 0.667742 0.851550 0.078 Uiso 1 1 calc R U . . .
C25 C 0.5442(7) 0.6832(3) 0.9320(3) 0.094(2) Uani 1 1 d . . . . .
H25 H 0.545692 0.724287 0.929495 0.113 Uiso 1 1 calc R U . . .
C26 C 0.5171(7) 0.6571(3) 0.9819(3) 0.096(2) Uani 1 1 d . . . . .
H26 H 0.503779 0.680206 1.013893 0.116 Uiso 1 1 calc R U . . .
C27 C 0.5095(6) 0.5972(3) 0.9850(2) 0.0839(18) Uani 1 1 d . . . . .
H27 H 0.490154 0.579243 1.018935 0.101 Uiso 1 1 calc R U . . .
C28 C 0.5306(5) 0.5628(2) 0.9374(2) 0.0629(13) Uani 1 1 d . . . . .
H28 H 0.522813 0.521887 0.939258 0.076 Uiso 1 1 calc R U . . .
C29 C 0.7151(3) 0.47460(17) 0.67315(18) 0.0411(8) Uani 1 1 d D . . . .
C30 C 0.7357(17) 0.4391(6) 0.6207(6) 0.037(2) Uani 0.49(3) 1 d D U P C 1
C30A C 0.7607(17) 0.4379(6) 0.6265(6) 0.040(3) Uani 0.51(3) 1 d D U P C 2
C31 C 0.7633(17) 0.4679(6) 0.5712(6) 0.055(3) Uani 0.49(3) 1 d D U P C 1
H31 H 0.767291 0.509009 0.570559 0.067 Uiso 0.49(3) 1 calc R U P C 1
C31A C 0.7947(16) 0.4632(7) 0.5765(6) 0.056(3) Uani 0.51(3) 1 d D U P C 2
H31A H 0.793655 0.504115 0.572185 0.068 Uiso 0.51(3) 1 calc R U P C 2
C32 C 0.7851(19) 0.4358(6) 0.5228(6) 0.069(4) Uani 0.49(3) 1 d D U P C 1
H32 H 0.803989 0.455309 0.489568 0.082 Uiso 0.49(3) 1 calc R U P C 1
C32A C 0.8308(18) 0.4275(6) 0.5323(7) 0.073(4) Uani 0.51(3) 1 d D U P C 2
H32A H 0.853471 0.444130 0.498402 0.088 Uiso 0.51(3) 1 calc R U P C 2
C33 C 0.779(2) 0.3756(6) 0.5234(7) 0.073(4) Uani 0.49(3) 1 d D U P C 1
H33 H 0.794303 0.354280 0.490609 0.088 Uiso 0.49(3) 1 calc R U P C 1
C33A C 0.832(2) 0.3675(6) 0.5399(8) 0.080(4) Uani 0.51(3) 1 d D U P C 2
H33A H 0.855406 0.343249 0.510686 0.096 Uiso 0.51(3) 1 calc R U P C 2
C34 C 0.7512(19) 0.3464(5) 0.5716(7) 0.065(3) Uani 0.49(3) 1 d D U P C 1
H34 H 0.745797 0.305338 0.571527 0.078 Uiso 0.49(3) 1 calc R U P C 1
C34A C 0.799(2) 0.3422(6) 0.5898(9) 0.073(4) Uani 0.51(3) 1 d D U P C 2
H34A H 0.801205 0.301246 0.594114 0.088 Uiso 0.51(3) 1 calc R U P C 2
C35 C 0.7310(17) 0.3780(5) 0.6204(6) 0.050(3) Uani 0.49(3) 1 d D U P C 1
H35 H 0.714028 0.357934 0.653650 0.060 Uiso 0.49(3) 1 calc R U P C 1
C35A C 0.7637(17) 0.3772(6) 0.6333(7) 0.055(3) Uani 0.51(3) 1 d D U P C 2
H35A H 0.741788 0.360049 0.667152 0.066 Uiso 0.51(3) 1 calc R U P C 2
C36 C 0.3966(3) 0.54189(17) 0.69386(18) 0.0403(8) Uani 1 1 d . . . . .
C37 C 0.2727(3) 0.55721(16) 0.66914(17) 0.0373(8) Uani 1 1 d . . . . .
C38 C 0.2429(5) 0.6117(2) 0.6452(2) 0.0664(14) Uani 1 1 d . . . . .
H38 H 0.301476 0.640634 0.643851 0.080 Uiso 1 1 calc R U . . .
C39 C 0.1249(5) 0.6236(3) 0.6228(3) 0.0763(16) Uani 1 1 d . . . . .
H39 H 0.104418 0.660775 0.607424 0.092 Uiso 1 1 calc R U . . .
C40 C 0.0414(5) 0.5817(3) 0.6235(3) 0.0788(17) Uani 1 1 d . . . . .
H40 H -0.036555 0.589370 0.607391 0.095 Uiso 1 1 calc R U . . .
C41 C 0.0686(5) 0.5294(3) 0.6470(3) 0.093(2) Uani 1 1 d . . . . .
H41 H 0.009379 0.500749 0.647549 0.111 Uiso 1 1 calc R U . . .
C42 C 0.1833(4) 0.5170(2) 0.6706(3) 0.0705(16) Uani 1 1 d . . . . .
H42 H 0.200023 0.480359 0.687980 0.085 Uiso 1 1 calc R U . . .
C43 C 0.5031(3) 0.32873(16) 0.69509(17) 0.0378(8) Uani 1 1 d . . . . .
C44 C 0.5007(4) 0.28091(17) 0.65066(18) 0.0437(9) Uani 1 1 d . . . . .
C45 C 0.5928(4) 0.24021(18) 0.6527(2) 0.0499(10) Uani 1 1 d . . . . .
H45 H 0.656142 0.242305 0.682075 0.060 Uiso 1 1 calc R U . . .
C46 C 0.5907(5) 0.1963(2) 0.6107(2) 0.0672(14) Uani 1 1 d . . . . .
H46 H 0.653157 0.169212 0.611598 0.081 Uiso 1 1 calc R U . . .
C47 C 0.4971(7) 0.1928(3) 0.5683(3) 0.0834(18) Uani 1 1 d . . . . .
H47 H 0.495232 0.162626 0.540810 0.100 Uiso 1 1 calc R U . . .
C48 C 0.4052(6) 0.2332(3) 0.5655(3) 0.0850(19) Uani 1 1 d . . . . .
H48 H 0.341977 0.230510 0.536124 0.102 Uiso 1 1 calc R U . . .
C49 C 0.4071(5) 0.2779(2) 0.6068(2) 0.0671(14) Uani 1 1 d . . . . .
H49 H 0.345720 0.305668 0.604919 0.081 Uiso 1 1 calc R U . . .
C50 C 0.7271(3) 0.37843(16) 0.88318(17) 0.0375(8) Uani 1 1 d . . . . .
C51 C 0.7780(3) 0.43064(17) 0.91546(18) 0.0415(9) Uani 1 1 d . . . . .
C52 C 0.8139(4) 0.47926(18) 0.8858(2) 0.0493(10) Uani 1 1 d . . . . .
H52 H 0.808914 0.478547 0.845385 0.059 Uiso 1 1 calc R U . . .
C53 C 0.8572(5) 0.5288(2) 0.9156(3) 0.0678(14) Uani 1 1 d . . . . .
H53 H 0.883667 0.561026 0.895514 0.081 Uiso 1 1 calc R U . . .
C54 C 0.8611(6) 0.5307(3) 0.9746(3) 0.090(2) Uani 1 1 d . . . . .
H54 H 0.886911 0.564858 0.994587 0.108 Uiso 1 1 calc R U . . .
C55 C 0.8272(6) 0.4825(3) 1.0047(3) 0.092(2) Uani 1 1 d . . . . .
H55 H 0.831391 0.483959 1.045077 0.110 Uiso 1 1 calc R U . . .
C56 C 0.7865(5) 0.4315(2) 0.9753(2) 0.0644(13) Uani 1 1 d . . . . .
H56 H 0.765315 0.398362 0.995779 0.077 Uiso 1 1 calc R U . . .
C57 C 0.3888(3) 0.34081(16) 0.84897(17) 0.0388(8) Uani 1 1 d D . . . .
C58 C 0.2699(11) 0.3304(6) 0.8697(9) 0.038(3) Uani 0.48(2) 1 d D U P D 1
C58A C 0.2775(11) 0.3324(5) 0.8778(8) 0.041(3) Uani 0.52(2) 1 d D U P D 2
C59 C 0.2018(11) 0.3800(6) 0.8792(7) 0.046(3) Uani 0.48(2) 1 d D U P D 1
H59 H 0.229111 0.417741 0.871513 0.055 Uiso 0.48(2) 1 calc R U P D 1
C59A C 0.1806(10) 0.3703(6) 0.8660(7) 0.053(3) Uani 0.52(2) 1 d D U P D 2
H59A H 0.188681 0.404341 0.844172 0.063 Uiso 0.52(2) 1 calc R U P D 2
C60 C 0.0922(12) 0.3721(6) 0.9003(7) 0.054(3) Uani 0.48(2) 1 d D U P D 1
H60 H 0.042610 0.404619 0.903471 0.065 Uiso 0.48(2) 1 calc R U P D 1
C60A C 0.0713(11) 0.3579(6) 0.8864(7) 0.059(3) Uani 0.52(2) 1 d D U P D 2
H60A H 0.009923 0.385572 0.881195 0.070 Uiso 0.52(2) 1 calc R U P D 2
C61 C 0.0569(16) 0.3193(7) 0.9162(12) 0.071(4) Uani 0.48(2) 1 d D U P D 1
H61 H -0.009628 0.316037 0.936587 0.085 Uiso 0.48(2) 1 calc R U P D 1
C61A C 0.0528(13) 0.3069(7) 0.9135(9) 0.064(3) Uani 0.52(2) 1 d D U P D 2
H61A H -0.023730 0.294673 0.919754 0.077 Uiso 0.52(2) 1 calc R U P D 2
C62 C 0.1195(13) 0.2673(5) 0.9023(9) 0.068(4) Uani 0.48(2) 1 d D U P D 1
H62 H 0.087194 0.229839 0.906312 0.082 Uiso 0.48(2) 1 calc R U P D 1
C62A C 0.1524(11) 0.2731(6) 0.9317(8) 0.075(4) Uani 0.52(2) 1 d D U P D 2
H62A H 0.146048 0.242955 0.958655 0.090 Uiso 0.52(2) 1 calc R U P D 2
C63 C 0.2321(12) 0.2750(5) 0.8824(8) 0.059(3) Uani 0.48(2) 1 d D U P D 1
H63 H 0.280700 0.242388 0.877855 0.071 Uiso 0.48(2) 1 calc R U P D 1
C63A C 0.2618(10) 0.2831(5) 0.9107(7) 0.059(3) Uani 0.52(2) 1 d D U P D 2
H63A H 0.324201 0.256310 0.918829 0.070 Uiso 0.52(2) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O1 2.165(4) . ?
Lu1 O1A 2.204(14) . ?
Lu1 O3 2.144(3) . ?
Lu1 O5 2.189(3) . ?
Lu1 O7 2.165(3) . ?
Lu1 O9 2.208(3) . ?
Lu1 O11 2.180(3) . ?
Lu2 O8 2.231(3) . ?
Lu2 O10 2.172(3) . ?
Lu2 O12 2.213(3) . ?
Lu2 O13 2.356(3) . ?
Lu2 O14 2.452(2) . ?
Lu2 O15 2.293(3) . ?
Lu2 O17 2.210(3) . ?
Lu3 O2 2.239(6) 2_646 ?
Lu3 O2A 2.17(3) 2_646 ?
Lu3 O4 2.215(3) 2_646 ?
Lu3 O6 2.158(3) 2_646 ?
Lu3 O14 2.284(3) . ?
Lu3 O15 2.482(2) . ?
Lu3 O16 2.341(3) . ?
Lu3 O18 2.204(2) . ?
O1 C1 1.275(7) . ?
O1A C1A 1.274(17) . ?
O2 C1 1.237(6) . ?
O2A C1A 1.250(17) . ?
O3 C8 1.252(5) . ?
O4 C8 1.251(5) . ?
O5 C15 1.253(5) . ?
O6 C15 1.250(4) . ?
O7 C22 1.262(5) . ?
O8 C22 1.244(4) . ?
O9 C29 1.249(5) . ?
O10 C29 1.256(5) . ?
O11 C36 1.262(5) . ?
O12 C36 1.239(5) . ?
O13 C43 1.245(4) . ?
O14 C43 1.279(5) . ?
O15 C50 1.277(4) . ?
O16 C50 1.250(4) . ?
O17 C57 1.260(4) . ?
O18 C57 1.260(4) . ?
C1 C2 1.470(7) . ?
C1A C2A 1.495(17) . ?
C2 C3 1.378(9) . ?
C2 C7 1.384(9) . ?
C2A C3A 1.395(19) . ?
C2A C7A 1.363(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(9) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.395(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(11) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.31(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.262(10) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.27(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.410(9) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.476(19) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.481(5) . ?
C9 C10 1.370(6) . ?
C9 C14 1.377(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.354(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.473(6) . ?
C15 C16A 1.487(15) . ?
C16 C17 1.371(7) . ?
C16 C21 1.399(7) . ?
C16A C17A 1.377(16) . ?
C16A C21A 1.408(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(7) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.396(16) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(9) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.405(17) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(9) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.349(17) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(7) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.361(16) . ?
C21 H21 0.9300 . ?
C21A H21A 0.9300 . ?
C22 C23 1.496(5) . ?
C23 C24 1.385(6) . ?
C23 C28 1.367(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.360(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.358(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.492(10) . ?
C29 C30A 1.494(10) . ?
C30 C31 1.380(11) . ?
C30 C35 1.383(10) . ?
C30A C31A 1.382(11) . ?
C30A C35A 1.381(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(11) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.396(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.361(12) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.367(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.361(12) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.372(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.373(11) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.372(11) . ?
C35 H35 0.9300 . ?
C35A H35A 0.9300 . ?
C36 C37 1.487(5) . ?
C37 C38 1.377(6) . ?
C37 C42 1.359(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.397(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.335(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.322(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.373(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.489(5) . ?
C44 C45 1.382(6) . ?
C44 C49 1.380(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.359(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.375(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.388(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.477(5) . ?
C51 C52 1.378(6) . ?
C51 C56 1.376(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.375(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.359(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.367(9) . ?
C55 H55 0.9300 . ?
C55 C56 1.391(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.488(10) . ?
C57 C58A 1.493(9) . ?
C58 C59 1.387(12) . ?
C58 C63 1.365(12) . ?
C58A C59A 1.389(11) . ?
C58A C63A 1.372(11) . ?
C59 H59 0.9300 . ?
C59 C60 1.386(11) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.392(10) . ?
C60 H60 0.9300 . ?
C60 C61 1.322(13) . ?
C60A H60A 0.9300 . ?
C60A C61A 1.338(12) . ?
C61 H61 0.9300 . ?
C61 C62 1.423(15) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.382(14) . ?
C62 H62 0.9300 . ?
C62 C63 1.405(11) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.390(10) . ?
C63 H63 0.9300 . ?
C63A H63A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 O5 82.34(15) . . ?
O1 Lu1 O9 90.24(15) . . ?
O1 Lu1 O11 93.29(17) . . ?
O1A Lu1 O9 76.5(6) . . ?
O3 Lu1 O1 90.29(17) . . ?
O3 Lu1 O1A 92.2(6) . . ?
O3 Lu1 O5 93.32(13) . . ?
O3 Lu1 O7 90.54(13) . . ?
O3 Lu1 O9 86.45(13) . . ?
O3 Lu1 O11 174.51(13) . . ?
O5 Lu1 O1A 96.1(6) . . ?
O5 Lu1 O9 172.58(13) . . ?
O7 Lu1 O1 169.51(15) . . ?
O7 Lu1 O1A 175.6(6) . . ?
O7 Lu1 O5 87.18(12) . . ?
O7 Lu1 O9 100.24(12) . . ?
O7 Lu1 O11 86.70(14) . . ?
O11 Lu1 O1A 90.3(6) . . ?
O11 Lu1 O5 91.29(14) . . ?
O11 Lu1 O9 89.36(14) . . ?
O8 Lu2 O13 155.89(10) . . ?
O8 Lu2 O14 147.87(9) . . ?
O8 Lu2 O15 82.59(10) . . ?
O10 Lu2 O8 102.29(11) . . ?
O10 Lu2 O12 91.23(11) . . ?
O10 Lu2 O13 88.03(11) . . ?
O10 Lu2 O14 85.51(10) . . ?
O10 Lu2 O15 86.14(10) . . ?
O10 Lu2 O17 168.06(10) . . ?
O12 Lu2 O8 81.23(11) . . ?
O12 Lu2 O13 76.77(10) . . ?
O12 Lu2 O14 130.21(10) . . ?
O12 Lu2 O15 162.66(10) . . ?
O13 Lu2 O14 53.50(9) . . ?
O15 Lu2 O13 120.20(9) . . ?
O15 Lu2 O14 66.71(9) . . ?
O17 Lu2 O8 85.34(11) . . ?
O17 Lu2 O12 99.08(11) . . ?
O17 Lu2 O13 88.49(11) . . ?
O17 Lu2 O14 83.23(9) . . ?
O17 Lu2 O15 85.76(10) . . ?
O2 Lu3 O14 165.0(2) 2_646 . ?
O2 Lu3 O15 128.5(2) 2_646 . ?
O2 Lu3 O16 75.1(2) 2_646 . ?
O2A Lu3 O14 159.0(11) 2_646 . ?
O2A Lu3 O15 134.6(11) 2_646 . ?
O2A Lu3 O16 81.2(11) 2_646 . ?
O2A Lu3 O18 96.7(8) 2_646 . ?
O4 Lu3 O2 84.5(2) 2_646 2_646 ?
O4 Lu3 O14 80.48(10) 2_646 . ?
O4 Lu3 O15 145.59(10) 2_646 . ?
O4 Lu3 O16 157.94(11) 2_646 . ?
O6 Lu3 O2 99.0(2) 2_646 2_646 ?
O6 Lu3 O2A 96.2(8) 2_646 2_646 ?
O6 Lu3 O4 100.01(11) 2_646 2_646 ?
O6 Lu3 O14 83.29(11) 2_646 . ?
O6 Lu3 O15 85.45(10) 2_646 . ?
O6 Lu3 O16 91.61(12) 2_646 . ?
O6 Lu3 O18 166.57(11) 2_646 . ?
O14 Lu3 O15 66.34(9) . . ?
O14 Lu3 O16 119.76(9) . . ?
O16 Lu3 O15 53.42(9) . . ?
O18 Lu3 O2 93.4(2) . 2_646 ?
O18 Lu3 O4 86.13(11) . 2_646 ?
O18 Lu3 O14 85.99(10) . . ?
O18 Lu3 O15 82.84(9) . . ?
O18 Lu3 O16 86.69(12) . . ?
C1 O1 Lu1 139.7(6) . . ?
C1A O1A Lu1 141(2) . . ?
C1 O2 Lu3 131.9(6) . 2_656 ?
C8 O3 Lu1 162.4(3) . . ?
C8 O4 Lu3 138.7(3) . 2_656 ?
C15 O5 Lu1 139.9(3) . . ?
C15 O6 Lu3 159.8(3) . 2_656 ?
C22 O7 Lu1 155.8(3) . . ?
C22 O8 Lu2 135.5(3) . . ?
C29 O9 Lu1 138.1(3) . . ?
C29 O10 Lu2 150.4(3) . . ?
C36 O11 Lu1 146.8(3) . . ?
C36 O12 Lu2 152.9(3) . . ?
C43 O13 Lu2 96.5(2) . . ?
Lu3 O14 Lu2 108.42(10) . . ?
C43 O14 Lu2 91.0(2) . . ?
C43 O14 Lu3 151.8(2) . . ?
Lu2 O15 Lu3 107.14(10) . . ?
C50 O15 Lu2 148.9(2) . . ?
C50 O15 Lu3 90.4(2) . . ?
C50 O16 Lu3 97.8(2) . . ?
C57 O17 Lu2 139.6(2) . . ?
C57 O18 Lu3 139.5(3) . . ?
O1 C1 C2 114.9(6) . . ?
O2 C1 O1 123.4(6) . . ?
O2 C1 C2 121.6(6) . . ?
O1A C1A C2A 120(2) . . ?
O2A C1A O1A 124(2) . . ?
O2A C1A C2A 112(2) . . ?
C3 C2 C1 119.5(7) . . ?
C3 C2 C7 118.7(6) . . ?
C7 C2 C1 121.7(7) . . ?
C3A C2A C1A 116.3(17) . . ?
C7A C2A C1A 128.1(19) . . ?
C7A C2A C3A 115.0(17) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C2A C3A H3A 117.1 . . ?
C2A C3A C4A 126(2) . . ?
C4A C3A H3A 117.1 . . ?
C3 C4 H4 121.9 . . ?
C5 C4 C3 116.2(8) . . ?
C5 C4 H4 121.9 . . ?
C3A C4A H4A 125.1 . . ?
C5A C4A C3A 110(2) . . ?
C5A C4A H4A 125.1 . . ?
C4 C5 H5 116.2 . . ?
C6 C5 C4 127.7(8) . . ?
C6 C5 H5 116.2 . . ?
C4A C5A H5A 112.2 . . ?
C6A C5A C4A 136(2) . . ?
C6A C5A H5A 112.2 . . ?
C5 C6 H6 121.7 . . ?
C5 C6 C7 116.5(8) . . ?
C7 C6 H6 121.7 . . ?
C5A C6A H6A 124.4 . . ?
C5A C6A C7A 111(2) . . ?
C7A C6A H6A 124.4 . . ?
C2 C7 C6 120.9(7) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C2A C7A C6A 121.3(19) . . ?
C2A C7A H7A 119.4 . . ?
C6A C7A H7A 119.4 . . ?
O3 C8 C9 117.8(4) . . ?
O4 C8 O3 123.4(4) . . ?
O4 C8 C9 118.8(3) . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 C14 119.3(4) . . ?
C14 C9 C8 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(5) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(5) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 119.9(5) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
O5 C15 C16 117.8(4) . . ?
O5 C15 C16A 116.0(9) . . ?
O6 C15 O5 123.7(4) . . ?
O6 C15 C16 118.5(4) . . ?
O6 C15 C16A 120.2(9) . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 C21 119.9(5) . . ?
C21 C16 C15 119.7(5) . . ?
C17A C16A C15 123.5(16) . . ?
C17A C16A C21A 118.7(15) . . ?
C21A C16A C15 117.8(15) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(6) . . ?
C18 C17 H17 120.1 . . ?
C16A C17A H17A 120.2 . . ?
C16A C17A C18A 119.5(17) . . ?
C18A C17A H17A 120.2 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19A 120.1(18) . . ?
C19A C18A H18A 120.0 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(6) . . ?
C20 C19 H19 119.7 . . ?
C18A C19A H19A 120.1 . . ?
C20A C19A C18A 119.9(18) . . ?
C20A C19A H19A 120.1 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(6) . . ?
C21 C20 H20 120.1 . . ?
C19A C20A H20A 119.7 . . ?
C19A C20A C21A 120.6(18) . . ?
C21A C20A H20A 119.7 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.1(6) . . ?
C20 C21 H21 119.9 . . ?
C16A C21A H21A 119.4 . . ?
C20A C21A C16A 121.3(17) . . ?
C20A C21A H21A 119.4 . . ?
O7 C22 C23 118.0(3) . . ?
O8 C22 O7 123.3(4) . . ?
O8 C22 C23 118.7(4) . . ?
C24 C23 C22 120.2(4) . . ?
C28 C23 C22 120.8(4) . . ?
C28 C23 C24 118.8(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(5) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.8(5) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
O9 C29 O10 123.0(4) . . ?
O9 C29 C30 117.7(6) . . ?
O9 C29 C30A 117.9(7) . . ?
O10 C29 C30 119.0(6) . . ?
O10 C29 C30A 118.8(7) . . ?
C31 C30 C29 119.3(10) . . ?
C31 C30 C35 118.6(9) . . ?
C35 C30 C29 122.1(10) . . ?
C31A C30A C29 121.5(10) . . ?
C35A C30A C29 118.4(10) . . ?
C35A C30A C31A 120.0(9) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(11) . . ?
C32 C31 H31 119.9 . . ?
C30A C31A H31A 119.9 . . ?
C30A C31A C32A 120.2(11) . . ?
C32A C31A H31A 119.9 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(11) . . ?
C33 C32 H32 119.9 . . ?
C31A C32A H32A 120.7 . . ?
C33A C32A C31A 118.6(11) . . ?
C33A C32A H32A 120.7 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(10) . . ?
C34 C33 H33 119.7 . . ?
C32A C33A H33A 119.3 . . ?
C32A C33A C34A 121.4(11) . . ?
C34A C33A H33A 119.3 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(11) . . ?
C35 C34 H34 120.2 . . ?
C33A C34A H34A 119.9 . . ?
C33A C34A C35A 120.1(11) . . ?
C35A C34A H34A 119.9 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.9(10) . . ?
C34 C35 H35 119.6 . . ?
C30A C35A H35A 120.2 . . ?
C34A C35A C30A 119.7(11) . . ?
C34A C35A H35A 120.2 . . ?
O11 C36 C37 116.4(4) . . ?
O12 C36 O11 124.4(4) . . ?
O12 C36 C37 119.2(3) . . ?
C38 C37 C36 122.6(4) . . ?
C42 C37 C36 120.0(4) . . ?
C42 C37 C38 117.4(4) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(5) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.5(5) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.7(6) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 121.3(5) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
O13 C43 O14 118.2(3) . . ?
O13 C43 C44 121.7(4) . . ?
O14 C43 C44 120.1(3) . . ?
C45 C44 C43 120.2(4) . . ?
C49 C44 C43 119.8(4) . . ?
C49 C44 C45 120.0(4) . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.9(5) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(5) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.9(5) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(6) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 119.5(5) . . ?
C44 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
O15 C50 C51 120.7(3) . . ?
O16 C50 O15 118.4(3) . . ?
O16 C50 C51 120.9(4) . . ?
C52 C51 C50 120.3(4) . . ?
C56 C51 C50 119.9(4) . . ?
C56 C51 C52 119.8(4) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(5) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.9(5) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.4(5) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(6) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 119.0(5) . . ?
C51 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
O17 C57 O18 123.5(3) . . ?
O17 C57 C58 117.7(6) . . ?
O17 C57 C58A 119.7(5) . . ?
O18 C57 C58 118.6(6) . . ?
O18 C57 C58A 116.7(6) . . ?
C59 C58 C57 117.0(10) . . ?
C63 C58 C57 121.7(9) . . ?
C63 C58 C59 121.1(10) . . ?
C59A C58A C57 120.8(9) . . ?
C63A C58A C57 121.0(8) . . ?
C63A C58A C59A 117.6(9) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 C58 118.6(11) . . ?
C60 C59 H59 120.7 . . ?
C58A C59A H59A 119.6 . . ?
C58A C59A C60A 120.8(10) . . ?
C60A C59A H59A 119.6 . . ?
C59 C60 H60 119.3 . . ?
C61 C60 C59 121.3(11) . . ?
C61 C60 H60 119.3 . . ?
C59A C60A H60A 119.3 . . ?
C61A C60A C59A 121.4(10) . . ?
C61A C60A H60A 119.3 . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.7(12) . . ?
C62 C61 H61 119.6 . . ?
C60A C61A H61A 121.4 . . ?
C60A C61A C62A 117.1(11) . . ?
C62A C61A H61A 121.4 . . ?
C61 C62 H62 121.4 . . ?
C63 C62 C61 117.3(11) . . ?
C63 C62 H62 121.4 . . ?
C61A C62A H62A 119.3 . . ?
C61A C62A C63A 121.4(10) . . ?
C63A C62A H62A 119.3 . . ?
C58 C63 C62 119.8(10) . . ?
C58 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C58A C63A C62A 119.9(9) . . ?
C58A C63A H63A 120.0 . . ?
C62A C63A H63A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 O1 C1 O2 -79.4(13) . . . . ?
Lu1 O1 C1 C2 104.5(9) . . . . ?
Lu1 O1A C1A O2A -16(9) . . . . ?
Lu1 O1A C1A C2A 141(3) . . . . ?
Lu1 O3 C8 O4 15.6(13) . . . . ?
Lu1 O3 C8 C9 -165.0(8) . . . . ?
Lu1 O5 C15 O6 -19.4(8) . . . . ?
Lu1 O5 C15 C16 162.0(5) . . . . ?
Lu1 O5 C15 C16A 164.2(13) . . . . ?
Lu1 O7 C22 O8 67.8(8) . . . . ?
Lu1 O7 C22 C23 -113.4(6) . . . . ?
Lu1 O9 C29 O10 -19.3(7) . . . . ?
Lu1 O9 C29 C30 154.4(9) . . . . ?
Lu1 O9 C29 C30A 167.4(9) . . . . ?
Lu1 O11 C36 O12 -15.1(9) . . . . ?
Lu1 O11 C36 C37 165.2(5) . . . . ?
Lu2 O8 C22 O7 -10.3(6) . . . . ?
Lu2 O8 C22 C23 170.9(3) . . . . ?
Lu2 O10 C29 O9 70.6(7) . . . . ?
Lu2 O10 C29 C30 -103.0(10) . . . . ?
Lu2 O10 C29 C30A -116.1(10) . . . . ?
Lu2 O12 C36 O11 -1.7(9) . . . . ?
Lu2 O12 C36 C37 178.0(4) . . . . ?
Lu2 O13 C43 O14 9.1(4) . . . . ?
Lu2 O13 C43 C44 -169.0(3) . . . . ?
Lu2 O14 C43 O13 -8.7(4) . . . . ?
Lu2 O14 C43 C44 169.5(3) . . . . ?
Lu2 O15 C50 O16 124.3(4) . . . . ?
Lu2 O15 C50 C51 -55.7(6) . . . . ?
Lu2 O17 C57 O18 6.3(7) . . . . ?
Lu2 O17 C57 C58 -169.4(10) . . . . ?
Lu2 O17 C57 C58A -178.0(9) . . . . ?
Lu3 O2 C1 O1 -7.7(17) 2_656 . . . ?
Lu3 O2 C1 C2 168.1(6) 2_656 . . . ?
Lu3 O2A C1A O1A -50(10) 2_656 . . . ?
Lu3 O2A C1A C2A 152(4) 2_656 . . . ?
Lu3 O4 C8 O3 3.9(7) 2_656 . . . ?
Lu3 O4 C8 C9 -175.5(3) 2_656 . . . ?
Lu3 O6 C15 O5 5.4(12) 2_656 . . . ?
Lu3 O6 C15 C16 -176.1(7) 2_656 . . . ?
Lu3 O6 C15 C16A -178.4(14) 2_656 . . . ?
Lu3 O14 C43 O13 125.9(4) . . . . ?
Lu3 O14 C43 C44 -56.0(7) . . . . ?
Lu3 O15 C50 O16 -1.2(4) . . . . ?
Lu3 O15 C50 C51 178.8(3) . . . . ?
Lu3 O16 C50 O15 1.3(4) . . . . ?
Lu3 O16 C50 C51 -178.7(3) . . . . ?
Lu3 O18 C57 O17 -12.6(7) . . . . ?
Lu3 O18 C57 C58 163.1(10) . . . . ?
Lu3 O18 C57 C58A 171.6(9) . . . . ?
O1 C1 C2 C3 -163.0(7) . . . . ?
O1 C1 C2 C7 13.6(12) . . . . ?
O1A C1A C2A C3A -167(4) . . . . ?
O1A C1A C2A C7A 4(7) . . . . ?
O2 C1 C2 C3 20.8(13) . . . . ?
O2 C1 C2 C7 -162.6(9) . . . . ?
O2A C1A C2A C3A -7(6) . . . . ?
O2A C1A C2A C7A 164(4) . . . . ?
O3 C8 C9 C10 -172.5(4) . . . . ?
O3 C8 C9 C14 7.3(6) . . . . ?
O4 C8 C9 C10 7.0(6) . . . . ?
O4 C8 C9 C14 -173.2(4) . . . . ?
O5 C15 C16 C17 166.1(7) . . . . ?
O5 C15 C16 C21 -14.9(11) . . . . ?
O5 C15 C16A C17A -170.7(16) . . . . ?
O5 C15 C16A C21A 10(2) . . . . ?
O6 C15 C16 C17 -12.5(10) . . . . ?
O6 C15 C16 C21 166.5(8) . . . . ?
O6 C15 C16A C17A 13(2) . . . . ?
O6 C15 C16A C21A -166.7(13) . . . . ?
O7 C22 C23 C24 19.2(6) . . . . ?
O7 C22 C23 C28 -164.0(4) . . . . ?
O8 C22 C23 C24 -162.0(4) . . . . ?
O8 C22 C23 C28 14.8(6) . . . . ?
O9 C29 C30 C31 -1.6(14) . . . . ?
O9 C29 C30 C35 176.7(12) . . . . ?
O9 C29 C30A C31A -11.4(15) . . . . ?
O9 C29 C30A C35A 171.2(11) . . . . ?
O10 C29 C30 C31 172.4(8) . . . . ?
O10 C29 C30 C35 -9.4(18) . . . . ?
O10 C29 C30A C31A 175.0(9) . . . . ?
O10 C29 C30A C35A -2.4(17) . . . . ?
O11 C36 C37 C38 -7.4(6) . . . . ?
O11 C36 C37 C42 173.8(5) . . . . ?
O12 C36 C37 C38 172.9(4) . . . . ?
O12 C36 C37 C42 -5.9(6) . . . . ?
O13 C43 C44 C45 160.4(4) . . . . ?
O13 C43 C44 C49 -18.5(6) . . . . ?
O14 C43 C44 C45 -17.7(6) . . . . ?
O14 C43 C44 C49 163.4(4) . . . . ?
O15 C50 C51 C52 -25.1(6) . . . . ?
O15 C50 C51 C56 153.0(4) . . . . ?
O16 C50 C51 C52 154.9(4) . . . . ?
O16 C50 C51 C56 -27.0(6) . . . . ?
O17 C57 C58 C59 -27.1(18) . . . . ?
O17 C57 C58 C63 157.0(14) . . . . ?
O17 C57 C58A C59A 10.7(19) . . . . ?
O17 C57 C58A C63A -177.9(13) . . . . ?
O18 C57 C58 C59 157.0(11) . . . . ?
O18 C57 C58 C63 -19(2) . . . . ?
O18 C57 C58A C59A -173.3(12) . . . . ?
O18 C57 C58A C63A -2(2) . . . . ?
C1 C2 C3 C4 175.0(7) . . . . ?
C1 C2 C7 C6 -177.9(7) . . . . ?
C1A C2A C3A C4A 175(4) . . . . ?
C1A C2A C7A C6A -179(4) . . . . ?
C2 C3 C4 C5 1.5(10) . . . . ?
C2A C3A C4A C5A -2(2) . . . . ?
C3 C2 C7 C6 -1.3(9) . . . . ?
C3 C4 C5 C6 1.8(14) . . . . ?
C3A C2A C7A C6A -8(4) . . . . ?
C3A C4A C5A C6A 8(5) . . . . ?
C4 C5 C6 C7 -4.6(14) . . . . ?
C4A C5A C6A C7A -13(5) . . . . ?
C5 C6 C7 C2 4.3(12) . . . . ?
C5A C6A C7A C2A 12(4) . . . . ?
C7 C2 C3 C4 -1.6(8) . . . . ?
C7A C2A C3A C4A 3(2) . . . . ?
C8 C9 C10 C11 179.7(5) . . . . ?
C8 C9 C14 C13 -179.8(5) . . . . ?
C9 C10 C11 C12 1.0(10) . . . . ?
C10 C9 C14 C13 0.0(8) . . . . ?
C10 C11 C12 C13 -2.0(11) . . . . ?
C11 C12 C13 C14 2.0(11) . . . . ?
C12 C13 C14 C9 -1.0(10) . . . . ?
C14 C9 C10 C11 0.0(8) . . . . ?
C15 C16 C17 C18 -180.0(8) . . . . ?
C15 C16 C21 C20 -179.8(6) . . . . ?
C15 C16A C17A C18A -179(2) . . . . ?
C15 C16A C21A C20A 180(2) . . . . ?
C16 C17 C18 C19 -1.4(11) . . . . ?
C16A C17A C18A C19A 0.2(3) . . . . ?
C17 C16 C21 C20 -0.8(12) . . . . ?
C17 C18 C19 C20 1.5(14) . . . . ?
C17A C16A C21A C20A 0.0(7) . . . . ?
C17A C18A C19A C20A -0.4(7) . . . . ?
C18 C19 C20 C21 -1.3(15) . . . . ?
C18A C19A C20A C21A 0.4(9) . . . . ?
C19 C20 C21 C16 0.9(13) . . . . ?
C19A C20A C21A C16A -0.3(9) . . . . ?
C21 C16 C17 C18 1.1(10) . . . . ?
C21A C16A C17A C18A 0.0(3) . . . . ?
C22 C23 C24 C25 177.0(5) . . . . ?
C22 C23 C28 C27 -179.2(5) . . . . ?
C23 C24 C25 C26 2.6(11) . . . . ?
C24 C23 C28 C27 -2.3(8) . . . . ?
C24 C25 C26 C27 -2.9(12) . . . . ?
C25 C26 C27 C28 0.7(12) . . . . ?
C26 C27 C28 C23 2.0(10) . . . . ?
C28 C23 C24 C25 0.1(8) . . . . ?
C29 C30 C31 C32 178.6(14) . . . . ?
C29 C30 C35 C34 -179.5(13) . . . . ?
C29 C30A C31A C32A -176.5(14) . . . . ?
C29 C30A C35A C34A 176.6(13) . . . . ?
C30 C31 C32 C33 0.2(15) . . . . ?
C30A C31A C32A C33A -0.3(14) . . . . ?
C31 C30 C35 C34 -1(2) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C31A C30A C35A C34A -1(2) . . . . ?
C31A C32A C33A C34A 0(2) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C32A C33A C34A C35A 0(2) . . . . ?
C33 C34 C35 C30 2(2) . . . . ?
C33A C34A C35A C30A 0(2) . . . . ?
C35 C30 C31 C32 0.3(15) . . . . ?
C35A C30A C31A C32A 0.9(15) . . . . ?
C36 C37 C38 C39 -179.7(5) . . . . ?
C36 C37 C42 C41 -178.6(6) . . . . ?
C37 C38 C39 C40 -1.5(9) . . . . ?
C38 C37 C42 C41 2.6(9) . . . . ?
C38 C39 C40 C41 2.2(10) . . . . ?
C39 C40 C41 C42 -0.6(11) . . . . ?
C40 C41 C42 C37 -1.9(11) . . . . ?
C42 C37 C38 C39 -0.9(8) . . . . ?
C43 C44 C45 C46 -179.2(4) . . . . ?
C43 C44 C49 C48 -179.9(5) . . . . ?
C44 C45 C46 C47 -1.0(8) . . . . ?
C45 C44 C49 C48 1.2(8) . . . . ?
C45 C46 C47 C48 1.5(9) . . . . ?
C46 C47 C48 C49 -0.6(10) . . . . ?
C47 C48 C49 C44 -0.8(10) . . . . ?
C49 C44 C45 C46 -0.3(7) . . . . ?
C50 C51 C52 C53 177.5(4) . . . . ?
C50 C51 C56 C55 -175.7(5) . . . . ?
C51 C52 C53 C54 -2.1(8) . . . . ?
C52 C51 C56 C55 2.4(7) . . . . ?
C52 C53 C54 C55 2.9(10) . . . . ?
C53 C54 C55 C56 -1.1(11) . . . . ?
C54 C55 C56 C51 -1.6(10) . . . . ?
C56 C51 C52 C53 -0.6(7) . . . . ?
C57 C58 C59 C60 -177.9(15) . . . . ?
C57 C58 C63 C62 179.4(13) . . . . ?
C57 C58A C59A C60A 171.0(15) . . . . ?
C57 C58A C63A C62A -172.9(13) . . . . ?
C58 C59 C60 C61 5.9(18) . . . . ?
C58A C59A C60A C61A -6.0(16) . . . . ?
C59 C58 C63 C62 4(2) . . . . ?
C59 C60 C61 C62 -11(3) . . . . ?
C59A C58A C63A C62A -1(2) . . . . ?
C59A C60A C61A C62A 14(2) . . . . ?
C60 C61 C62 C63 13(3) . . . . ?
C60A C61A C62A C63A -16(3) . . . . ?
C61 C62 C63 C58 -9(2) . . . . ?
C61A C62A C63A C58A 10(2) . . . . ?
C63 C58 C59 C60 -1.9(17) . . . . ?
C63A C58A C59A C60A -0.6(16) . . . . ?

_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_14eu
_database_code_depnum_ccdc_archive 'CCDC 2064173'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H45 Eu3 O18'
_chemical_formula_sum            'C63 H45 Eu3 O18'
_chemical_formula_weight         1545.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4654(4)
_cell_length_b                   22.6148(8)
_cell_length_c                   22.7507(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.350(2)
_cell_angle_gamma                90
_cell_volume                     5873.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.410
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   0.697
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    3.238
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0745 before and 0.0559 after correction. The Ratio of minimum to maximum transmission is 0.8285. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            91383
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         3.093
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10504
_reflns_number_total             13448
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         13448
_refine_ls_number_restraints     714
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²+8.6861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0584
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C16-C21 \\sim C16A-C21A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C15-C17 \\sim C15-C17A
 with sigma of 0.04
 C15-C21 \\sim C15-C21A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C16-C20 \\sim C16A-C20A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C35 \\sim C30A-C35A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
 C29-C35 \\sim C29-C35A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C57-C58 \\sim C57-C58A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 C58-C63 \\sim C58A-C63A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C57-C59 \\sim C57-C59A
 with sigma of 0.04
 C57-C63 \\sim C57-C63A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C58-C62 \\sim C58A-C62A
 with sigma of 0.04
 C59-C61 \\sim C59A-C61A
 with sigma of 0.04
 C59-C63 \\sim C59A-C63A
 with sigma of 0.04
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C61-C63 \\sim C61A-C63A
 with sigma of 0.04
2. Restrained planarity
 O5, O6, C15, C16, C17, C18, C19, C20, C21
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C58A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C63A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16A, C17A, C18A, C19A, C20A, C21A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30A, C31A, C32A, C33A, C34A, C35A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58A, C59A, C60A, C61A, C62A, C63A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=1-FVAR(2)
 Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=FVAR(2)
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=1-FVAR(3)
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=FVAR(3)
 Sof(C58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=
 Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=1-FVAR(4)
 Sof(C58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=
 Sof(H62)=Sof(C63)=Sof(H63)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17),
 C17A(H17A), C18(H18), C18A(H18A), C19(H19), C19A(H19A), C20(H20), C20A(H20A),
 C21(H21), C21A(H21A), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C31(H31), C31A(H31A), C32(H32), C32A(H32A), C33(H33), C33A(H33A), C34(H34),
 C34A(H34A), C35(H35), C35A(H35A), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C59(H59), C59A(H59A), C60(H60), C60A(H60A),
 C61(H61), C61A(H61A), C62(H62), C62A(H62A), C63(H63), C63A(H63A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.66177(2) 0.61302(2) 0.71382(2) 0.03478(5) Uani 1 1 d . . . . .
Eu2 Eu 0.53416(2) 0.43157(2) 0.76656(2) 0.02945(5) Uani 1 1 d . . . . .
Eu3 Eu 0.64197(2) 0.27111(2) 0.82417(2) 0.03065(5) Uani 1 1 d . . . . .
O1 O 0.7184(2) 0.68133(12) 0.64165(12) 0.0441(6) Uani 1 1 d . . . . .
O2 O 0.8613(2) 0.70689(12) 0.58994(13) 0.0495(7) Uani 1 1 d . . . . .
O3 O 0.8497(3) 0.62096(16) 0.75068(15) 0.0702(10) Uani 1 1 d . . . . .
O4 O 0.9581(3) 0.69634(13) 0.72736(13) 0.0584(8) Uani 1 1 d . . . . .
O5 O 0.5997(3) 0.70062(13) 0.74732(15) 0.0715(10) Uani 1 1 d . . . . .
O6 O 0.6951(2) 0.78076(13) 0.72614(14) 0.0577(8) Uani 1 1 d . . . . .
O7 O 0.6237(3) 0.57389(14) 0.80112(13) 0.0594(8) Uani 1 1 d . . . . .
O8 O 0.5395(3) 0.50006(12) 0.84389(12) 0.0522(7) Uani 1 1 d . . . . .
O9 O 0.7259(3) 0.53568(13) 0.65923(14) 0.0650(9) Uani 1 1 d . . . . .
O10 O 0.6832(2) 0.45837(14) 0.71241(13) 0.0562(8) Uani 1 1 d . . . . .
O11 O 0.4729(2) 0.58935(14) 0.68109(15) 0.0613(9) Uani 1 1 d . . . . .
O12 O 0.4216(2) 0.50253(12) 0.71571(13) 0.0518(7) Uani 1 1 d . . . . .
O13 O 0.4473(2) 0.37789(12) 0.67975(12) 0.0473(7) Uani 1 1 d . . . . .
O14 O 0.5694(2) 0.32559(11) 0.73772(11) 0.0397(6) Uani 1 1 d . . . . .
O15 O 0.6774(2) 0.38314(11) 0.83193(11) 0.0387(6) Uani 1 1 d . . . . .
O16 O 0.7443(2) 0.32646(12) 0.90554(12) 0.0499(7) Uani 1 1 d . . . . .
O17 O 0.3980(2) 0.38647(12) 0.81977(13) 0.0493(7) Uani 1 1 d . . . . .
O18 O 0.4652(2) 0.30071(13) 0.85531(13) 0.0514(7) Uani 1 1 d . . . . .
C1 C 0.7707(4) 0.67810(16) 0.59440(17) 0.0397(8) Uani 1 1 d D . . . .
C2 C 0.7289(9) 0.6386(5) 0.5439(4) 0.0401(18) Uani 0.65(3) 1 d D U P A 1
C2A C 0.7044(17) 0.6421(12) 0.5472(9) 0.046(4) Uani 0.35(3) 1 d D U P A 2
C3 C 0.8038(12) 0.6241(5) 0.5023(4) 0.051(2) Uani 0.65(3) 1 d D U P A 1
H3 H 0.879758 0.639029 0.505389 0.062 Uiso 0.65(3) 1 calc R U P A 1
C3A C 0.764(2) 0.6237(9) 0.5004(8) 0.052(4) Uani 0.35(3) 1 d D U P A 2
H3A H 0.840657 0.636483 0.498012 0.063 Uiso 0.35(3) 1 calc R U P A 2
C4 C 0.7660(15) 0.5875(5) 0.4560(4) 0.066(3) Uani 0.65(3) 1 d D U P A 1
H4 H 0.816193 0.577538 0.427679 0.080 Uiso 0.65(3) 1 calc R U P A 1
C4A C 0.713(2) 0.5864(8) 0.4568(7) 0.062(4) Uani 0.35(3) 1 d D U P A 2
H4A H 0.754407 0.572424 0.426492 0.075 Uiso 0.35(3) 1 calc R U P A 2
C5 C 0.6539(16) 0.5659(5) 0.4520(4) 0.072(3) Uani 0.65(3) 1 d D U P A 1
H5 H 0.629988 0.540286 0.421173 0.087 Uiso 0.65(3) 1 calc R U P A 1
C5A C 0.599(2) 0.5713(7) 0.4602(7) 0.057(4) Uani 0.35(3) 1 d D U P A 2
H5A H 0.561964 0.547024 0.431026 0.069 Uiso 0.35(3) 1 calc R U P A 2
C6 C 0.5754(13) 0.5806(5) 0.4917(6) 0.075(3) Uani 0.65(3) 1 d D U P A 1
H6 H 0.498428 0.567144 0.487154 0.090 Uiso 0.65(3) 1 calc R U P A 1
C6A C 0.5351(18) 0.5904(9) 0.5052(8) 0.062(4) Uani 0.35(3) 1 d D U P A 2
H6A H 0.457456 0.578824 0.506113 0.074 Uiso 0.35(3) 1 calc R U P A 2
C7 C 0.6159(10) 0.6165(5) 0.5394(5) 0.055(2) Uani 0.65(3) 1 d D U P A 1
H7 H 0.566479 0.625652 0.568278 0.066 Uiso 0.65(3) 1 calc R U P A 1
C7A C 0.5880(16) 0.6272(10) 0.5493(8) 0.054(4) Uani 0.35(3) 1 d D U P A 2
H7A H 0.545812 0.641279 0.579404 0.065 Uiso 0.35(3) 1 calc R U P A 2
C8 C 0.9463(3) 0.64665(18) 0.75071(17) 0.0436(10) Uani 1 1 d . . . . .
C9 C 1.0508(3) 0.61707(16) 0.78054(16) 0.0376(8) Uani 1 1 d . . . . .
C10 C 1.1531(4) 0.6467(2) 0.7941(2) 0.0714(15) Uani 1 1 d . . . . .
H10 H 1.159139 0.686348 0.783822 0.086 Uiso 1 1 calc R U . . .
C11 C 1.2477(5) 0.6181(3) 0.8231(3) 0.096(2) Uani 1 1 d . . . . .
H11 H 1.316291 0.639050 0.833550 0.116 Uiso 1 1 calc R U . . .
C12 C 1.2423(6) 0.5605(3) 0.8364(3) 0.092(2) Uani 1 1 d . . . . .
H12 H 1.307308 0.541373 0.855185 0.111 Uiso 1 1 calc R U . . .
C13 C 1.1428(7) 0.5306(3) 0.8225(3) 0.100(2) Uani 1 1 d . . . . .
H13 H 1.139062 0.490568 0.831668 0.120 Uiso 1 1 calc R U . . .
C14 C 1.0456(5) 0.5585(2) 0.7948(2) 0.0697(14) Uani 1 1 d . . . . .
H14 H 0.976528 0.537427 0.785912 0.084 Uiso 1 1 calc R U . . .
C15 C 0.6098(3) 0.75552(18) 0.74491(12) 0.0455(9) Uani 1 1 d D . . . .
C16 C 0.5135(9) 0.7914(6) 0.7659(5) 0.041(3) Uani 0.52(2) 1 d D U P B 1
C16A C 0.5080(10) 0.7927(6) 0.7565(7) 0.037(2) Uani 0.48(2) 1 d D U P B 2
C17 C 0.5146(11) 0.8515(6) 0.7656(6) 0.065(4) Uani 0.52(2) 1 d D U P B 1
H17 H 0.577271 0.871687 0.751855 0.078 Uiso 0.52(2) 1 calc R U P B 1
C17A C 0.5266(13) 0.8527(6) 0.7581(7) 0.062(3) Uani 0.48(2) 1 d D U P B 2
H17A H 0.598260 0.868389 0.749913 0.074 Uiso 0.48(2) 1 calc R U P B 2
C18 C 0.4214(11) 0.8829(6) 0.7861(7) 0.088(4) Uani 0.52(2) 1 d D U P B 1
H18 H 0.422432 0.924056 0.785890 0.105 Uiso 0.52(2) 1 calc R U P B 1
C18A C 0.4362(12) 0.8897(6) 0.7723(7) 0.067(3) Uani 0.48(2) 1 d D U P B 2
H18A H 0.447123 0.930428 0.774479 0.080 Uiso 0.48(2) 1 calc R U P B 2
C19 C 0.3284(10) 0.8537(6) 0.8065(7) 0.068(3) Uani 0.52(2) 1 d D U P B 1
H19 H 0.266659 0.874543 0.820276 0.082 Uiso 0.52(2) 1 calc R U P B 1
C19A C 0.3308(11) 0.8651(5) 0.7831(7) 0.059(3) Uani 0.48(2) 1 d D U P B 2
H19A H 0.270414 0.889721 0.792651 0.071 Uiso 0.48(2) 1 calc R U P B 2
C20 C 0.3283(10) 0.7944(6) 0.8061(7) 0.075(4) Uani 0.52(2) 1 d D U P B 1
H20 H 0.265284 0.773991 0.819329 0.090 Uiso 0.52(2) 1 calc R U P B 1
C20A C 0.3121(10) 0.8056(5) 0.7803(7) 0.058(3) Uani 0.48(2) 1 d D U P B 2
H20A H 0.240760 0.789847 0.788927 0.070 Uiso 0.48(2) 1 calc R U P B 2
C21 C 0.4197(9) 0.7635(6) 0.7866(5) 0.061(3) Uani 0.52(2) 1 d D U P B 1
H21 H 0.418077 0.722387 0.787472 0.073 Uiso 0.52(2) 1 calc R U P B 1
C21A C 0.4007(10) 0.7690(5) 0.7644(6) 0.046(2) Uani 0.48(2) 1 d D U P B 2
H21A H 0.387388 0.728727 0.759053 0.055 Uiso 0.48(2) 1 calc R U P B 2
C22 C 0.5743(3) 0.55232(18) 0.84355(17) 0.0425(9) Uani 1 1 d . . . . .
C23 C 0.5565(3) 0.59087(17) 0.89472(17) 0.0419(9) Uani 1 1 d . . . . .
C24 C 0.5651(5) 0.6518(2) 0.8905(2) 0.0746(16) Uani 1 1 d . . . . .
H24 H 0.587958 0.668978 0.856199 0.090 Uiso 1 1 calc R U . . .
C25 C 0.5395(7) 0.6871(3) 0.9372(3) 0.103(2) Uani 1 1 d . . . . .
H25 H 0.540322 0.727992 0.933328 0.124 Uiso 1 1 calc R U . . .
C26 C 0.5133(6) 0.6626(3) 0.9886(3) 0.095(2) Uani 1 1 d . . . . .
H26 H 0.501066 0.686697 1.020573 0.113 Uiso 1 1 calc R U . . .
C27 C 0.5048(6) 0.6036(3) 0.9935(2) 0.0847(17) Uani 1 1 d . . . . .
H27 H 0.485107 0.586973 1.028660 0.102 Uiso 1 1 calc R U . . .
C28 C 0.5253(5) 0.5674(2) 0.9464(2) 0.0632(13) Uani 1 1 d . . . . .
H28 H 0.517782 0.526649 0.950014 0.076 Uiso 1 1 calc R U . . .
C29 C 0.7185(3) 0.48122(18) 0.66634(18) 0.0420(8) Uani 1 1 d D . . . .
C30 C 0.766(2) 0.4425(6) 0.6217(7) 0.035(3) Uani 0.47(3) 1 d D U P C 1
C30A C 0.744(2) 0.4412(5) 0.6173(7) 0.037(3) Uani 0.53(3) 1 d D U P C 2
C31 C 0.8059(17) 0.4642(6) 0.5701(6) 0.044(3) Uani 0.47(3) 1 d D U P C 1
H31 H 0.807144 0.504780 0.563396 0.052 Uiso 0.47(3) 1 calc R U P C 1
C31A C 0.7685(16) 0.4664(5) 0.5647(5) 0.046(3) Uani 0.53(3) 1 d D U P C 2
H31A H 0.764021 0.507215 0.560292 0.055 Uiso 0.53(3) 1 calc R U P C 2
C32 C 0.8436(19) 0.4256(6) 0.5286(7) 0.063(3) Uani 0.47(3) 1 d D U P C 1
H32 H 0.867360 0.439721 0.493186 0.076 Uiso 0.47(3) 1 calc R U P C 1
C32A C 0.7992(18) 0.4324(5) 0.5191(6) 0.065(3) Uani 0.53(3) 1 d D U P C 2
H32A H 0.818188 0.450427 0.484506 0.078 Uiso 0.53(3) 1 calc R U P C 2
C33 C 0.8454(19) 0.3657(6) 0.5406(8) 0.071(4) Uani 0.47(3) 1 d D U P C 1
H33 H 0.868036 0.339284 0.512462 0.085 Uiso 0.47(3) 1 calc R U P C 1
C33A C 0.8024(19) 0.3724(6) 0.5238(7) 0.073(4) Uani 0.53(3) 1 d D U P C 2
H33A H 0.826234 0.349594 0.493118 0.088 Uiso 0.53(3) 1 calc R U P C 2
C34 C 0.8144(19) 0.3448(5) 0.5932(9) 0.066(4) Uani 0.47(3) 1 d D U P C 1
H34 H 0.819917 0.304594 0.601558 0.079 Uiso 0.47(3) 1 calc R U P C 1
C34A C 0.7707(16) 0.3462(5) 0.5731(7) 0.062(3) Uani 0.53(3) 1 d D U P C 2
H34A H 0.768987 0.305170 0.575578 0.074 Uiso 0.53(3) 1 calc R U P C 2
C35 C 0.7752(17) 0.3828(6) 0.6338(7) 0.049(3) Uani 0.47(3) 1 d D U P C 1
H35 H 0.754403 0.368410 0.669616 0.059 Uiso 0.47(3) 1 calc R U P C 1
C35A C 0.7407(15) 0.3803(5) 0.6202(6) 0.047(3) Uani 0.53(3) 1 d D U P C 2
H35A H 0.718256 0.361900 0.653967 0.057 Uiso 0.53(3) 1 calc R U P C 2
C36 C 0.3982(3) 0.55026(17) 0.68913(17) 0.0380(8) Uani 1 1 d . . . . .
C37 C 0.2746(3) 0.56123(16) 0.66566(16) 0.0349(8) Uani 1 1 d . . . . .
C38 C 0.2368(4) 0.61703(19) 0.6480(2) 0.0557(11) Uani 1 1 d . . . . .
H38 H 0.289558 0.648364 0.649582 0.067 Uiso 1 1 calc R U . . .
C39 C 0.1199(4) 0.6264(2) 0.6279(2) 0.0651(14) Uani 1 1 d . . . . .
H39 H 0.094935 0.664226 0.616839 0.078 Uiso 1 1 calc R U . . .
C40 C 0.0430(4) 0.5819(3) 0.6241(2) 0.0657(14) Uani 1 1 d . . . . .
H40 H -0.035136 0.588767 0.611035 0.079 Uiso 1 1 calc R U . . .
C41 C 0.0800(4) 0.5265(3) 0.6396(3) 0.0778(16) Uani 1 1 d . . . . .
H41 H 0.027585 0.495081 0.635470 0.093 Uiso 1 1 calc R U . . .
C42 C 0.1945(4) 0.5164(2) 0.6614(2) 0.0564(12) Uani 1 1 d . . . . .
H42 H 0.217498 0.478510 0.673285 0.068 Uiso 1 1 calc R U . . .
C43 C 0.5042(3) 0.33104(16) 0.68893(16) 0.0369(8) Uani 1 1 d . . . . .
C44 C 0.5010(4) 0.28357(17) 0.64414(17) 0.0431(9) Uani 1 1 d . . . . .
C45 C 0.5913(4) 0.24234(17) 0.64528(19) 0.0502(10) Uani 1 1 d . . . . .
H45 H 0.654057 0.244786 0.674151 0.060 Uiso 1 1 calc R U . . .
C46 C 0.5878(5) 0.1978(2) 0.6037(2) 0.0707(15) Uani 1 1 d . . . . .
H46 H 0.649140 0.170902 0.603763 0.085 Uiso 1 1 calc R U . . .
C47 C 0.4942(6) 0.1935(2) 0.5625(3) 0.0852(19) Uani 1 1 d . . . . .
H47 H 0.490662 0.162408 0.535590 0.102 Uiso 1 1 calc R U . . .
C48 C 0.4055(6) 0.2339(3) 0.5599(2) 0.0830(18) Uani 1 1 d . . . . .
H48 H 0.342985 0.230804 0.530895 0.100 Uiso 1 1 calc R U . . .
C49 C 0.4088(5) 0.2798(2) 0.6008(2) 0.0637(13) Uani 1 1 d . . . . .
H49 H 0.349079 0.307749 0.598880 0.076 Uiso 1 1 calc R U . . .
C50 C 0.7328(3) 0.37694(16) 0.88303(17) 0.0369(8) Uani 1 1 d . . . . .
C51 C 0.7812(3) 0.42994(17) 0.91471(18) 0.0418(9) Uani 1 1 d . . . . .
C52 C 0.8117(4) 0.47911(18) 0.8838(2) 0.0525(11) Uani 1 1 d . . . . .
H52 H 0.804378 0.478513 0.842778 0.063 Uiso 1 1 calc R U . . .
C53 C 0.8531(4) 0.5292(2) 0.9134(3) 0.0755(16) Uani 1 1 d . . . . .
H53 H 0.875494 0.562012 0.892460 0.091 Uiso 1 1 calc R U . . .
C54 C 0.8610(6) 0.5304(3) 0.9728(3) 0.096(2) Uani 1 1 d . . . . .
H54 H 0.886366 0.564827 0.992453 0.115 Uiso 1 1 calc R U . . .
C55 C 0.8327(6) 0.4824(3) 1.0048(3) 0.097(2) Uani 1 1 d . . . . .
H55 H 0.839478 0.484006 1.045847 0.117 Uiso 1 1 calc R U . . .
C56 C 0.7933(4) 0.4308(2) 0.9756(2) 0.0668(13) Uani 1 1 d . . . . .
H56 H 0.775406 0.397482 0.996884 0.080 Uiso 1 1 calc R U . . .
C57 C 0.3865(3) 0.33927(17) 0.84771(17) 0.0402(8) Uani 1 1 d D . . . .
C58 C 0.2752(7) 0.3277(3) 0.8756(7) 0.040(2) Uani 0.720(16) 1 d D U P D 1
C58A C 0.2657(17) 0.3277(8) 0.8642(17) 0.035(4) Uani 0.280(16) 1 d D U P D 2
C59 C 0.1802(7) 0.3654(4) 0.8649(5) 0.060(2) Uani 0.720(16) 1 d D U P D 1
H59 H 0.187827 0.399996 0.843433 0.072 Uiso 0.720(16) 1 calc R U P D 1
C59A C 0.2051(14) 0.3763(7) 0.8834(8) 0.039(3) Uani 0.280(16) 1 d D U P D 2
H59A H 0.240015 0.413465 0.884872 0.047 Uiso 0.280(16) 1 calc R U P D 2
C60 C 0.0740(7) 0.3519(5) 0.8861(5) 0.079(3) Uani 0.720(16) 1 d D U P D 1
H60 H 0.011588 0.378104 0.879973 0.094 Uiso 0.720(16) 1 calc R U P D 1
C60A C 0.0944(15) 0.3695(8) 0.9001(10) 0.047(3) Uani 0.280(16) 1 d D U P D 2
H60A H 0.050481 0.402507 0.908552 0.056 Uiso 0.280(16) 1 calc R U P D 2
C61 C 0.0600(9) 0.3010(5) 0.9157(6) 0.076(3) Uani 0.720(16) 1 d D U P D 1
H61 H -0.012410 0.291444 0.928395 0.092 Uiso 0.720(16) 1 calc R U P D 1
C61A C 0.0490(15) 0.3148(8) 0.9042(12) 0.052(4) Uani 0.280(16) 1 d D U P D 2
H61A H -0.026759 0.310370 0.915000 0.062 Uiso 0.280(16) 1 calc R U P D 2
C62 C 0.1518(8) 0.2642(4) 0.9265(6) 0.084(3) Uani 0.720(16) 1 d D U P D 1
H62 H 0.142836 0.229582 0.947693 0.101 Uiso 0.720(16) 1 calc R U P D 1
C62A C 0.1129(16) 0.2656(7) 0.8926(12) 0.062(4) Uani 0.280(16) 1 d D U P D 2
H62A H 0.081999 0.227934 0.896371 0.074 Uiso 0.280(16) 1 calc R U P D 2
C63 C 0.2590(7) 0.2771(3) 0.9066(5) 0.063(2) Uani 0.720(16) 1 d D U P D 1
H63 H 0.321114 0.251013 0.914411 0.076 Uiso 0.720(16) 1 calc R U P D 1
C63A C 0.2259(14) 0.2734(7) 0.8749(11) 0.050(4) Uani 0.280(16) 1 d D U P D 2
H63A H 0.273462 0.240706 0.870559 0.061 Uiso 0.280(16) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu3 4.3537(3) 2_656 ?
Eu1 O1 2.388(3) . ?
Eu1 O3 2.246(3) . ?
Eu1 O5 2.261(3) . ?
Eu1 O7 2.254(3) . ?
Eu1 O9 2.305(3) . ?
Eu1 O11 2.287(3) . ?
Eu2 O8 2.341(3) . ?
Eu2 O10 2.280(3) . ?
Eu2 O12 2.303(2) . ?
Eu2 O13 2.449(3) . ?
Eu2 O14 2.527(2) . ?
Eu2 O15 2.378(2) . ?
Eu2 O17 2.301(3) . ?
Eu3 O1 2.657(3) 2_646 ?
Eu3 O2 2.438(3) 2_646 ?
Eu3 O4 2.302(3) 2_646 ?
Eu3 O6 2.290(3) 2_646 ?
Eu3 O14 2.403(2) . ?
Eu3 O15 2.569(2) . ?
Eu3 O16 2.443(3) . ?
Eu3 O18 2.308(3) . ?
O1 C1 1.281(5) . ?
O2 C1 1.238(5) . ?
O3 C8 1.251(5) . ?
O4 C8 1.256(5) . ?
O5 C15 1.249(5) . ?
O6 C15 1.243(5) . ?
O7 C22 1.262(5) . ?
O8 C22 1.247(5) . ?
O9 C29 1.246(5) . ?
O10 C29 1.268(5) . ?
O11 C36 1.256(5) . ?
O12 C36 1.254(4) . ?
O13 C43 1.252(4) . ?
O14 C43 1.285(4) . ?
O15 C50 1.280(4) . ?
O16 C50 1.253(4) . ?
O17 C57 1.256(4) . ?
O18 C57 1.255(4) . ?
C1 C2 1.498(7) . ?
C1 C2A 1.497(12) . ?
C2 C3 1.376(9) . ?
C2 C7 1.383(9) . ?
C2A C3A 1.383(13) . ?
C2A C7A 1.382(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(9) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.391(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(12) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.361(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(12) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.379(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(9) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.399(13) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.480(5) . ?
C9 C10 1.362(6) . ?
C9 C14 1.367(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.341(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.338(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.484(10) . ?
C15 C16A 1.481(10) . ?
C16 C17 1.359(11) . ?
C16 C21 1.368(11) . ?
C16A C17A 1.375(11) . ?
C16A C21A 1.368(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.400(11) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.392(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(12) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.374(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.341(12) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.362(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(10) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.385(10) . ?
C21 H21 0.9300 . ?
C21A H21A 0.9300 . ?
C22 C23 1.484(5) . ?
C23 C24 1.386(6) . ?
C23 C28 1.368(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.351(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.344(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.485(10) . ?
C29 C30A 1.487(10) . ?
C30 C31 1.387(11) . ?
C30 C35 1.379(11) . ?
C30A C31A 1.376(10) . ?
C30A C35A 1.381(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(11) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.363(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(12) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.362(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.365(12) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.348(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(11) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.389(10) . ?
C35 H35 0.9300 . ?
C35A H35A 0.9300 . ?
C36 C37 1.489(5) . ?
C37 C38 1.381(5) . ?
C37 C42 1.365(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.392(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.335(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.359(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.478(5) . ?
C44 C45 1.391(6) . ?
C44 C49 1.381(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.380(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.360(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.365(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.391(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.480(5) . ?
C51 C52 1.378(6) . ?
C51 C56 1.378(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.380(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.346(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.364(9) . ?
C55 H55 0.9300 . ?
C55 C56 1.397(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.500(7) . ?
C57 C58A 1.491(13) . ?
C58 C59 1.388(10) . ?
C58 C63 1.364(9) . ?
C58A C59A 1.391(16) . ?
C58A C63A 1.341(15) . ?
C59 H59 0.9300 . ?
C59 C60 1.386(8) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.367(14) . ?
C60 H60 0.9300 . ?
C60 C61 1.349(10) . ?
C60A H60A 0.9300 . ?
C60A C61A 1.349(16) . ?
C61 H61 0.9300 . ?
C61 C62 1.346(10) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.370(16) . ?
C62 H62 0.9300 . ?
C62 C63 1.380(8) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.403(15) . ?
C63 H63 0.9300 . ?
C63A H63A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 Eu3 32.18(6) . 2_656 ?
O3 Eu1 Eu3 60.84(9) . 2_656 ?
O3 Eu1 O1 83.81(11) . . ?
O3 Eu1 O5 97.21(13) . . ?
O3 Eu1 O7 87.73(12) . . ?
O3 Eu1 O9 85.32(13) . . ?
O3 Eu1 O11 170.73(12) . . ?
O5 Eu1 Eu3 62.11(8) . 2_656 ?
O5 Eu1 O1 77.25(10) . . ?
O5 Eu1 O9 166.58(12) . . ?
O5 Eu1 O11 89.80(12) . . ?
O7 Eu1 Eu3 130.06(9) . 2_656 ?
O7 Eu1 O1 161.32(11) . . ?
O7 Eu1 O5 87.37(11) . . ?
O7 Eu1 O9 105.94(11) . . ?
O7 Eu1 O11 86.53(12) . . ?
O9 Eu1 Eu3 108.62(8) . 2_656 ?
O9 Eu1 O1 89.97(11) . . ?
O11 Eu1 Eu3 128.23(8) . 2_656 ?
O11 Eu1 O1 103.73(10) . . ?
O11 Eu1 O9 89.26(12) . . ?
O8 Eu2 O13 156.08(10) . . ?
O8 Eu2 O14 146.02(9) . . ?
O8 Eu2 O15 82.34(9) . . ?
O10 Eu2 O8 105.19(11) . . ?
O10 Eu2 O12 87.51(11) . . ?
O10 Eu2 O13 88.00(10) . . ?
O10 Eu2 O14 88.05(10) . . ?
O10 Eu2 O15 87.23(10) . . ?
O10 Eu2 O17 168.98(11) . . ?
O12 Eu2 O8 83.71(10) . . ?
O12 Eu2 O13 76.91(9) . . ?
O12 Eu2 O14 128.77(9) . . ?
O12 Eu2 O15 163.24(9) . . ?
O13 Eu2 O14 51.94(8) . . ?
O15 Eu2 O13 118.77(8) . . ?
O15 Eu2 O14 66.91(8) . . ?
O17 Eu2 O8 82.48(11) . . ?
O17 Eu2 O12 101.37(10) . . ?
O17 Eu2 O13 87.69(10) . . ?
O17 Eu2 O14 81.31(9) . . ?
O17 Eu2 O15 85.96(9) . . ?
O2 Eu3 O1 50.50(9) 2_646 2_646 ?
O2 Eu3 O15 123.13(9) 2_646 . ?
O2 Eu3 O16 74.93(9) 2_646 . ?
O4 Eu3 O1 81.14(10) 2_646 2_646 ?
O4 Eu3 O2 85.78(10) 2_646 2_646 ?
O4 Eu3 O14 80.89(9) 2_646 . ?
O4 Eu3 O15 145.83(9) 2_646 . ?
O4 Eu3 O16 160.71(10) 2_646 . ?
O4 Eu3 O18 87.64(12) 2_646 . ?
O6 Eu3 O1 73.85(9) 2_646 2_646 ?
O6 Eu3 O2 122.11(10) 2_646 2_646 ?
O6 Eu3 O4 101.93(12) 2_646 2_646 ?
O6 Eu3 O14 77.20(10) 2_646 . ?
O6 Eu3 O15 79.00(10) 2_646 . ?
O6 Eu3 O16 88.47(11) 2_646 . ?
O6 Eu3 O18 155.00(10) 2_646 . ?
O14 Eu3 O1 141.70(8) . 2_646 ?
O14 Eu3 O2 158.68(9) . 2_646 ?
O14 Eu3 O15 65.87(8) . . ?
O14 Eu3 O16 117.57(8) . . ?
O15 Eu3 O1 130.27(8) . 2_646 ?
O16 Eu3 O1 86.33(8) . 2_646 ?
O16 Eu3 O15 51.75(8) . . ?
O18 Eu3 O1 130.87(9) . 2_646 ?
O18 Eu3 O2 81.21(10) . 2_646 ?
O18 Eu3 O14 81.68(10) . . ?
O18 Eu3 O15 80.25(9) . . ?
O18 Eu3 O16 89.56(10) . . ?
Eu1 O1 Eu3 119.22(10) . 2_656 ?
C1 O1 Eu1 136.0(2) . . ?
C1 O1 Eu3 88.4(2) . 2_656 ?
C1 O2 Eu3 99.9(2) . 2_656 ?
C8 O3 Eu1 148.9(3) . . ?
C8 O4 Eu3 143.6(3) . 2_656 ?
C15 O5 Eu1 145.4(3) . . ?
C15 O6 Eu3 146.4(3) . 2_656 ?
C22 O7 Eu1 164.5(3) . . ?
C22 O8 Eu2 127.5(3) . . ?
C29 O9 Eu1 130.6(3) . . ?
C29 O10 Eu2 150.2(3) . . ?
C36 O11 Eu1 139.0(3) . . ?
C36 O12 Eu2 157.9(3) . . ?
C43 O13 Eu2 96.8(2) . . ?
Eu3 O14 Eu2 108.98(9) . . ?
C43 O14 Eu2 92.2(2) . . ?
C43 O14 Eu3 152.3(2) . . ?
Eu2 O15 Eu3 108.40(9) . . ?
C50 O15 Eu2 151.0(2) . . ?
C50 O15 Eu3 90.9(2) . . ?
C50 O16 Eu3 97.6(2) . . ?
C57 O17 Eu2 138.8(2) . . ?
C57 O18 Eu3 143.1(3) . . ?
O1 C1 Eu3 65.54(19) . 2_656 ?
O1 C1 C2 122.5(5) . . ?
O1 C1 C2A 112.8(9) . . ?
O2 C1 Eu3 55.38(19) . 2_656 ?
O2 C1 O1 120.0(3) . . ?
O2 C1 C2 117.4(5) . . ?
O2 C1 C2A 126.9(9) . . ?
C2 C1 Eu3 169.4(6) . 2_656 ?
C3 C2 C1 119.6(7) . . ?
C3 C2 C7 120.2(6) . . ?
C7 C2 C1 120.1(7) . . ?
C3A C2A C1 117.5(12) . . ?
C7A C2A C1 122.3(12) . . ?
C7A C2A C3A 120.2(11) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(8) . . ?
C4 C3 H3 120.1 . . ?
C2A C3A H3A 119.2 . . ?
C2A C3A C4A 121.6(13) . . ?
C4A C3A H3A 119.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(8) . . ?
C5 C4 H4 120.3 . . ?
C3A C4A H4A 121.4 . . ?
C5A C4A C3A 117.3(13) . . ?
C5A C4A H4A 121.4 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.5(8) . . ?
C6 C5 H5 118.8 . . ?
C4A C5A H5A 118.7 . . ?
C4A C5A C6A 122.7(12) . . ?
C6A C5A H5A 118.7 . . ?
C5 C6 H6 121.3 . . ?
C5 C6 C7 117.4(8) . . ?
C7 C6 H6 121.3 . . ?
C5A C6A H6A 120.1 . . ?
C5A C6A C7A 119.8(13) . . ?
C7A C6A H6A 120.1 . . ?
C2 C7 C6 120.5(8) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C2A C7A C6A 118.3(13) . . ?
C2A C7A H7A 120.8 . . ?
C6A C7A H7A 120.8 . . ?
O3 C8 O4 123.1(4) . . ?
O3 C8 C9 118.0(4) . . ?
O4 C8 C9 118.9(4) . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 C14 118.7(4) . . ?
C14 C9 C8 119.7(4) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(6) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(6) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 120.0(5) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O5 C15 C16 117.1(6) . . ?
O5 C15 C16A 118.6(7) . . ?
O6 C15 O5 123.4(4) . . ?
O6 C15 C16 119.5(6) . . ?
O6 C15 C16A 117.3(7) . . ?
C17 C16 C15 122.5(10) . . ?
C17 C16 C21 118.1(9) . . ?
C21 C16 C15 119.4(10) . . ?
C17A C16A C15 116.3(10) . . ?
C21A C16A C15 122.3(10) . . ?
C21A C16A C17A 121.4(10) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(11) . . ?
C18 C17 H17 120.0 . . ?
C16A C17A H17A 120.6 . . ?
C16A C17A C18A 118.9(11) . . ?
C18A C17A H17A 120.6 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(11) . . ?
C19 C18 H18 119.7 . . ?
C17A C18A H18A 120.5 . . ?
C19A C18A C17A 118.9(11) . . ?
C19A C18A H18A 120.5 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.8(10) . . ?
C20 C19 H19 120.6 . . ?
C18A C19A H19A 119.0 . . ?
C20A C19A C18A 121.9(10) . . ?
C20A C19A H19A 119.0 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(10) . . ?
C21 C20 H20 119.6 . . ?
C19A C20A H20A 120.4 . . ?
C19A C20A C21A 119.1(10) . . ?
C21A C20A H20A 120.4 . . ?
C16 C21 H21 119.1 . . ?
C20 C21 C16 121.8(10) . . ?
C20 C21 H21 119.1 . . ?
C16A C21A C20A 119.4(10) . . ?
C16A C21A H21A 120.3 . . ?
C20A C21A H21A 120.3 . . ?
O7 C22 C23 118.5(4) . . ?
O8 C22 O7 122.5(4) . . ?
O8 C22 C23 119.0(4) . . ?
C24 C23 C22 120.9(4) . . ?
C28 C23 C22 120.8(4) . . ?
C28 C23 C24 118.2(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(6) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.8(5) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
O9 C29 O10 122.8(4) . . ?
O9 C29 C30 117.4(7) . . ?
O9 C29 C30A 118.9(6) . . ?
O10 C29 C30 119.5(7) . . ?
O10 C29 C30A 118.2(6) . . ?
C31 C30 C29 122.7(10) . . ?
C35 C30 C29 117.8(10) . . ?
C35 C30 C31 119.4(10) . . ?
C31A C30A C29 118.1(9) . . ?
C31A C30A C35A 117.6(9) . . ?
C35A C30A C29 124.2(9) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(11) . . ?
C32 C31 H31 120.0 . . ?
C30A C31A H31A 119.4 . . ?
C32A C31A C30A 121.1(10) . . ?
C32A C31A H31A 119.4 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.9(11) . . ?
C33 C32 H32 120.6 . . ?
C31A C32A H32A 119.7 . . ?
C33A C32A C31A 120.5(10) . . ?
C33A C32A H32A 119.7 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(11) . . ?
C34 C33 H33 119.6 . . ?
C32A C33A H33A 120.1 . . ?
C34A C33A C32A 119.8(10) . . ?
C34A C33A H33A 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(11) . . ?
C35 C34 H34 119.9 . . ?
C33A C34A H34A 119.9 . . ?
C33A C34A C35A 120.2(9) . . ?
C35A C34A H34A 119.9 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.3(11) . . ?
C34 C35 H35 119.9 . . ?
C30A C35A C34A 120.4(9) . . ?
C30A C35A H35A 119.8 . . ?
C34A C35A H35A 119.8 . . ?
O11 C36 C37 118.0(3) . . ?
O12 C36 O11 124.0(4) . . ?
O12 C36 C37 118.0(3) . . ?
C38 C37 C36 121.2(3) . . ?
C42 C37 C36 120.9(3) . . ?
C42 C37 C38 117.8(4) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(4) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.3(4) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.7(5) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 121.0(4) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
O13 C43 O14 118.5(3) . . ?
O13 C43 C44 121.4(3) . . ?
O14 C43 C44 120.1(3) . . ?
C45 C44 C43 120.2(4) . . ?
C49 C44 C43 120.4(4) . . ?
C49 C44 C45 119.4(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(5) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.7(5) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.2(5) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(5) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 119.7(5) . . ?
C44 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
O15 C50 C51 119.1(3) . . ?
O16 C50 O15 119.7(3) . . ?
O16 C50 C51 121.2(3) . . ?
C52 C51 C50 120.5(4) . . ?
C52 C51 C56 119.6(4) . . ?
C56 C51 C50 119.9(4) . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(5) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.6(5) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.5(6) . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 119.2(5) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
O17 C57 C58 119.8(4) . . ?
O17 C57 C58A 114.9(9) . . ?
O18 C57 O17 123.5(4) . . ?
O18 C57 C58 116.7(5) . . ?
O18 C57 C58A 121.1(8) . . ?
C59 C58 C57 120.2(7) . . ?
C63 C58 C57 121.8(6) . . ?
C63 C58 C59 117.6(6) . . ?
C59A C58A C57 116.3(14) . . ?
C63A C58A C57 123.1(12) . . ?
C63A C58A C59A 118.6(13) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.2(8) . . ?
C60 C59 H59 119.9 . . ?
C58A C59A H59A 119.9 . . ?
C60A C59A C58A 120.1(14) . . ?
C60A C59A H59A 119.9 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.8(8) . . ?
C61 C60 H60 119.6 . . ?
C59A C60A H60A 120.1 . . ?
C61A C60A C59A 119.7(15) . . ?
C61A C60A H60A 120.1 . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.4(8) . . ?
C62 C61 H61 120.3 . . ?
C60A C61A H61A 119.5 . . ?
C60A C61A C62A 121.0(15) . . ?
C62A C61A H61A 119.5 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.9(7) . . ?
C63 C62 H62 119.6 . . ?
C61A C62A H62A 120.7 . . ?
C61A C62A C63A 118.5(14) . . ?
C63A C62A H62A 120.7 . . ?
C58 C63 C62 121.0(7) . . ?
C58 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C58A C63A C62A 120.4(13) . . ?
C58A C63A H63A 119.8 . . ?
C62A C63A H63A 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 Eu3 -132.4(3) . . . 2_656 ?
Eu1 O1 C1 O2 -122.2(3) . . . . ?
Eu1 O1 C1 C2 55.6(8) . . . . ?
Eu1 O1 C1 C2A 63.2(13) . . . . ?
Eu1 O3 C8 O4 15.8(8) . . . . ?
Eu1 O3 C8 C9 -165.1(4) . . . . ?
Eu1 O5 C15 O6 -18.5(4) . . . . ?
Eu1 O5 C15 C16 161.6(6) . . . . ?
Eu1 O5 C15 C16A 152.1(7) . . . . ?
Eu1 O7 C22 O8 76.7(12) . . . . ?
Eu1 O7 C22 C23 -103.0(11) . . . . ?
Eu1 O9 C29 O10 -9.0(6) . . . . ?
Eu1 O9 C29 C30 178.2(13) . . . . ?
Eu1 O9 C29 C30A 166.7(12) . . . . ?
Eu1 O11 C36 O12 -12.8(7) . . . . ?
Eu1 O11 C36 C37 167.2(3) . . . . ?
Eu2 O8 C22 O7 -7.3(5) . . . . ?
Eu2 O8 C22 C23 172.4(2) . . . . ?
Eu2 O10 C29 O9 80.0(7) . . . . ?
Eu2 O10 C29 C30 -107.4(14) . . . . ?
Eu2 O10 C29 C30A -95.7(13) . . . . ?
Eu2 O12 C36 O11 -0.1(10) . . . . ?
Eu2 O12 C36 C37 179.8(5) . . . . ?
Eu2 O13 C43 O14 7.2(4) . . . . ?
Eu2 O13 C43 C44 -170.5(3) . . . . ?
Eu2 O14 C43 O13 -6.9(4) . . . . ?
Eu2 O14 C43 C44 170.8(3) . . . . ?
Eu2 O15 C50 O16 132.0(4) . . . . ?
Eu2 O15 C50 C51 -47.3(7) . . . . ?
Eu2 O17 C57 O18 3.4(7) . . . . ?
Eu2 O17 C57 C58 -178.4(7) . . . . ?
Eu2 O17 C57 C58A -168.1(16) . . . . ?
Eu3 O1 C1 O2 10.2(3) 2_656 . . . ?
Eu3 O1 C1 C2 -172.0(7) 2_656 . . . ?
Eu3 O1 C1 C2A -164.4(13) 2_656 . . . ?
Eu3 O2 C1 O1 -11.3(4) 2_656 . . . ?
Eu3 O2 C1 C2 170.8(6) 2_656 . . . ?
Eu3 O2 C1 C2A 162.5(14) 2_656 . . . ?
Eu3 O4 C8 O3 -0.5(7) 2_656 . . . ?
Eu3 O4 C8 C9 -179.6(3) 2_656 . . . ?
Eu3 O6 C15 O5 13.5(4) 2_656 . . . ?
Eu3 O6 C15 C16 -166.6(6) 2_656 . . . ?
Eu3 O6 C15 C16A -157.2(7) 2_656 . . . ?
Eu3 O14 C43 O13 133.9(4) . . . . ?
Eu3 O14 C43 C44 -48.4(7) . . . . ?
Eu3 O15 C50 O16 -0.8(4) . . . . ?
Eu3 O15 C50 C51 179.8(3) . . . . ?
Eu3 O16 C50 O15 0.9(4) . . . . ?
Eu3 O16 C50 C51 -179.8(3) . . . . ?
Eu3 O18 C57 O17 -13.1(7) . . . . ?
Eu3 O18 C57 C58 168.7(7) . . . . ?
Eu3 O18 C57 C58A 158.0(18) . . . . ?
Eu3 C1 C2 C3 61(3) 2_656 . . . ?
Eu3 C1 C2 C7 -119(2) 2_656 . . . ?
Eu3 C1 C2A C3A 115(3) 2_656 . . . ?
Eu3 C1 C2A C7A -65(5) 2_656 . . . ?
O1 C1 C2 C3 -161.8(8) . . . . ?
O1 C1 C2 C7 17.7(14) . . . . ?
O1 C1 C2A C3A -164.6(17) . . . . ?
O1 C1 C2A C7A 15(3) . . . . ?
O2 C1 C2 C3 16.0(13) . . . . ?
O2 C1 C2 C7 -164.5(8) . . . . ?
O2 C1 C2A C3A 21(3) . . . . ?
O2 C1 C2A C7A -159.0(17) . . . . ?
O3 C8 C9 C10 -165.3(4) . . . . ?
O3 C8 C9 C14 15.0(6) . . . . ?
O4 C8 C9 C10 13.9(6) . . . . ?
O4 C8 C9 C14 -165.9(4) . . . . ?
O5 C15 C16 C17 179.8(6) . . . . ?
O5 C15 C16 C21 0.0(8) . . . . ?
O5 C15 C16A C17A 174.8(10) . . . . ?
O5 C15 C16A C21A -6.1(15) . . . . ?
O6 C15 C16 C17 -0.1(8) . . . . ?
O6 C15 C16 C21 -179.9(5) . . . . ?
O6 C15 C16A C17A -14.1(14) . . . . ?
O6 C15 C16A C21A 165.1(10) . . . . ?
O7 C22 C23 C24 16.5(6) . . . . ?
O7 C22 C23 C28 -166.9(4) . . . . ?
O8 C22 C23 C24 -163.2(4) . . . . ?
O8 C22 C23 C28 13.4(6) . . . . ?
O9 C29 C30 C31 -7(3) . . . . ?
O9 C29 C30 C35 170.1(16) . . . . ?
O9 C29 C30A C31A -4(2) . . . . ?
O9 C29 C30A C35A 178.9(16) . . . . ?
O10 C29 C30 C31 179.6(17) . . . . ?
O10 C29 C30 C35 -3(3) . . . . ?
O10 C29 C30A C31A 172.2(14) . . . . ?
O10 C29 C30A C35A -5(3) . . . . ?
O11 C36 C37 C38 -14.8(6) . . . . ?
O11 C36 C37 C42 165.8(4) . . . . ?
O12 C36 C37 C38 165.2(4) . . . . ?
O12 C36 C37 C42 -14.2(6) . . . . ?
O13 C43 C44 C45 157.9(4) . . . . ?
O13 C43 C44 C49 -21.9(6) . . . . ?
O14 C43 C44 C45 -19.7(6) . . . . ?
O14 C43 C44 C49 160.4(4) . . . . ?
O15 C50 C51 C52 -27.3(5) . . . . ?
O15 C50 C51 C56 151.1(4) . . . . ?
O16 C50 C51 C52 153.4(4) . . . . ?
O16 C50 C51 C56 -28.2(6) . . . . ?
O17 C57 C58 C59 7.5(17) . . . . ?
O17 C57 C58 C63 -179.7(9) . . . . ?
O17 C57 C58A C59A -40(3) . . . . ?
O17 C57 C58A C63A 156(3) . . . . ?
O18 C57 C58 C59 -174.2(11) . . . . ?
O18 C57 C58 C63 -1.4(15) . . . . ?
O18 C57 C58A C59A 148(2) . . . . ?
O18 C57 C58A C63A -16(4) . . . . ?
C1 C2 C3 C4 179.5(11) . . . . ?
C1 C2 C7 C6 178.8(11) . . . . ?
C1 C2A C3A C4A 175(2) . . . . ?
C1 C2A C7A C6A -176(2) . . . . ?
C2 C3 C4 C5 0.0(15) . . . . ?
C2A C3A C4A C5A 3(3) . . . . ?
C3 C2 C7 C6 -1.8(17) . . . . ?
C3 C4 C5 C6 1.8(15) . . . . ?
C3A C2A C7A C6A 4(3) . . . . ?
C3A C4A C5A C6A -1(3) . . . . ?
C4 C5 C6 C7 -3.4(16) . . . . ?
C4A C5A C6A C7A 0(3) . . . . ?
C5 C6 C7 C2 3.4(16) . . . . ?
C5A C6A C7A C2A -2(3) . . . . ?
C7 C2 C3 C4 0.1(17) . . . . ?
C7A C2A C3A C4A -5(3) . . . . ?
C8 C9 C10 C11 178.5(5) . . . . ?
C8 C9 C14 C13 179.9(5) . . . . ?
C9 C10 C11 C12 2.5(10) . . . . ?
C10 C9 C14 C13 0.1(8) . . . . ?
C10 C11 C12 C13 -1.5(11) . . . . ?
C11 C12 C13 C14 -0.2(11) . . . . ?
C12 C13 C14 C9 0.9(10) . . . . ?
C14 C9 C10 C11 -1.7(8) . . . . ?
C15 C16 C17 C18 -179.9(6) . . . . ?
C15 C16 C21 C20 -179.5(6) . . . . ?
C15 C16A C17A C18A -176.2(12) . . . . ?
C15 C16A C21A C20A 174.2(11) . . . . ?
C16 C17 C18 C19 -0.1(12) . . . . ?
C16A C17A C18A C19A -1(2) . . . . ?
C17 C16 C21 C20 0.6(11) . . . . ?
C17 C18 C19 C20 -0.3(11) . . . . ?
C17A C16A C21A C20A -7(2) . . . . ?
C17A C18A C19A C20A 0(2) . . . . ?
C18 C19 C20 C21 0.9(11) . . . . ?
C18A C19A C20A C21A -2(2) . . . . ?
C19 C20 C21 C16 -1.1(11) . . . . ?
C19A C20A C21A C16A 5.2(18) . . . . ?
C21 C16 C17 C18 -0.1(12) . . . . ?
C21A C16A C17A C18A 5(2) . . . . ?
C22 C23 C24 C25 175.1(5) . . . . ?
C22 C23 C28 C27 -177.8(5) . . . . ?
C23 C24 C25 C26 4.2(10) . . . . ?
C24 C23 C28 C27 -1.1(8) . . . . ?
C24 C25 C26 C27 -4.1(12) . . . . ?
C25 C26 C27 C28 1.4(11) . . . . ?
C26 C27 C28 C23 1.2(9) . . . . ?
C28 C23 C24 C25 -1.6(8) . . . . ?
C29 C30 C31 C32 -176.4(17) . . . . ?
C29 C30 C35 C34 177.5(15) . . . . ?
C29 C30A C31A C32A 176.2(14) . . . . ?
C29 C30A C35A C34A -177.3(15) . . . . ?
C30 C31 C32 C33 -3(2) . . . . ?
C30A C31A C32A C33A 2(2) . . . . ?
C31 C30 C35 C34 -5(3) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C31A C30A C35A C34A 5(3) . . . . ?
C31A C32A C33A C34A 2(2) . . . . ?
C32 C33 C34 C35 3(2) . . . . ?
C32A C33A C34A C35A -3.3(19) . . . . ?
C33 C34 C35 C30 0(2) . . . . ?
C33A C34A C35A C30A -1(2) . . . . ?
C35 C30 C31 C32 6(3) . . . . ?
C35A C30A C31A C32A -6(3) . . . . ?
C36 C37 C38 C39 -178.1(4) . . . . ?
C36 C37 C42 C41 -180.0(4) . . . . ?
C37 C38 C39 C40 -1.3(8) . . . . ?
C38 C37 C42 C41 0.6(7) . . . . ?
C38 C39 C40 C41 -0.8(8) . . . . ?
C39 C40 C41 C42 2.7(8) . . . . ?
C40 C41 C42 C37 -2.7(8) . . . . ?
C42 C37 C38 C39 1.4(7) . . . . ?
C43 C44 C45 C46 179.6(4) . . . . ?
C43 C44 C49 C48 -178.3(4) . . . . ?
C44 C45 C46 C47 -1.8(7) . . . . ?
C45 C44 C49 C48 1.8(7) . . . . ?
C45 C46 C47 C48 2.8(9) . . . . ?
C46 C47 C48 C49 -1.5(9) . . . . ?
C47 C48 C49 C44 -0.9(9) . . . . ?
C49 C44 C45 C46 -0.5(6) . . . . ?
C50 C51 C52 C53 177.8(4) . . . . ?
C50 C51 C56 C55 -176.3(5) . . . . ?
C51 C52 C53 C54 -1.6(8) . . . . ?
C52 C51 C56 C55 2.1(7) . . . . ?
C52 C53 C54 C55 2.2(10) . . . . ?
C53 C54 C55 C56 -0.7(11) . . . . ?
C54 C55 C56 C51 -1.5(9) . . . . ?
C56 C51 C52 C53 -0.6(7) . . . . ?
C57 C58 C59 C60 174.0(9) . . . . ?
C57 C58 C63 C62 -172.9(10) . . . . ?
C57 C58A C59A C60A -179(2) . . . . ?
C57 C58A C63A C62A 177(2) . . . . ?
C58 C59 C60 C61 -2.3(16) . . . . ?
C58A C59A C60A C61A 7(4) . . . . ?
C59 C58 C63 C62 0.0(18) . . . . ?
C59 C60 C61 C62 2.6(18) . . . . ?
C59A C58A C63A C62A 14(4) . . . . ?
C59A C60A C61A C62A 1(4) . . . . ?
C60 C61 C62 C63 -1.6(18) . . . . ?
C60A C61A C62A C63A -2(3) . . . . ?
C61 C62 C63 C58 0.3(17) . . . . ?
C61A C62A C63A C58A -6(4) . . . . ?
C63 C58 C59 C60 0.9(18) . . . . ?
C63A C58A C59A C60A -15(4) . . . . ?

_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_15Gd
_database_code_depnum_ccdc_archive 'CCDC 2064174'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H45 Gd3 O18'
_chemical_formula_sum            'C63 H45 Gd3 O18'
_chemical_formula_weight         1561.74
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4601(3)
_cell_length_b                   22.5734(4)
_cell_length_c                   22.7365(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.3270(10)
_cell_angle_gamma                90
_cell_volume                     5856.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      26.390
_cell_measurement_theta_min      2.538
_shelx_estimated_absorpt_T_max   0.610
_shelx_estimated_absorpt_T_min   0.533
_exptl_absorpt_coefficient_mu    3.431
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0727 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8823.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            157541
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10119
_reflns_number_total             12055
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         12055
_refine_ls_number_restraints     714
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0082P)²+6.4576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0446
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C16-C21 \\sim C16A-C21A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C15-C17 \\sim C15-C17A
 with sigma of 0.04
 C15-C21 \\sim C15-C21A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C16-C20 \\sim C16A-C20A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C35 \\sim C30A-C35A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
 C29-C35 \\sim C29-C35A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C57-C58 \\sim C57-C58A
 with sigma of 0.02
 C58-C59 \\sim C58A-C59A
 with sigma of 0.02
 C58-C63 \\sim C58A-C63A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C61-C62 \\sim C61A-C62A
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C57-C59 \\sim C57-C59A
 with sigma of 0.04
 C57-C63 \\sim C57-C63A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C58-C62 \\sim C58A-C62A
 with sigma of 0.04
 C59-C61 \\sim C59A-C61A
 with sigma of 0.04
 C59-C63 \\sim C59A-C63A
 with sigma of 0.04
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C61-C63 \\sim C61A-C63A
 with sigma of 0.04
2. Restrained planarity
 O5, O6, C15, C16, C17, C18, C19, C20, C21
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C58A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C63A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16A, C17A, C18A, C19A, C20A, C21A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30A, C31A, C32A, C33A, C34A, C35A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58A, C59A, C60A, C61A, C62A, C63A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C7A)=Sof(H7A)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=FVAR(1)
 Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=1-FVAR(2)
 Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=FVAR(2)
 Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=1-FVAR(3)
 Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=FVAR(3)
 Sof(C58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=
 Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=1-FVAR(4)
 Sof(C58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=
 Sof(H62)=Sof(C63)=Sof(H63)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17),
 C17A(H17A), C18(H18), C18A(H18A), C19(H19), C19A(H19A), C20(H20), C20A(H20A),
 C21(H21), C21A(H21A), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C31(H31), C31A(H31A), C32(H32), C32A(H32A), C33(H33), C33A(H33A), C34(H34),
 C34A(H34A), C35(H35), C35A(H35A), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C59(H59), C59A(H59A), C60(H60), C60A(H60A),
 C61(H61), C61A(H61A), C62(H62), C62A(H62A), C63(H63), C63A(H63A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.66296(2) 0.61382(2) 0.71426(2) 0.03499(4) Uani 1 1 d . . . . .
Gd2 Gd 0.53435(2) 0.43165(2) 0.76672(2) 0.03021(4) Uani 1 1 d . . . . .
Gd3 Gd 0.64121(2) 0.27167(2) 0.82404(2) 0.03120(4) Uani 1 1 d . . . . .
O1 O 0.7189(2) 0.68151(10) 0.64230(10) 0.0449(6) Uani 1 1 d . . . . .
O2 O 0.8622(2) 0.70735(10) 0.59056(11) 0.0497(6) Uani 1 1 d . . . . .
O3 O 0.8502(2) 0.62136(14) 0.75107(14) 0.0699(8) Uani 1 1 d . . . . .
O4 O 0.9584(2) 0.69714(10) 0.72734(12) 0.0557(7) Uani 1 1 d . . . . .
O5 O 0.6005(3) 0.70108(11) 0.74746(13) 0.0710(9) Uani 1 1 d . . . . .
O6 O 0.6961(2) 0.78139(11) 0.72607(12) 0.0569(7) Uani 1 1 d . . . . .
O7 O 0.6258(2) 0.57508(12) 0.80090(11) 0.0570(7) Uani 1 1 d . . . . .
O8 O 0.5413(2) 0.50072(10) 0.84305(11) 0.0507(6) Uani 1 1 d . . . . .
O9 O 0.7259(3) 0.53598(11) 0.66077(12) 0.0619(8) Uani 1 1 d . . . . .
O10 O 0.6833(2) 0.45782(12) 0.71289(11) 0.0542(7) Uani 1 1 d . . . . .
O11 O 0.4751(2) 0.58970(12) 0.68159(13) 0.0610(8) Uani 1 1 d . . . . .
O12 O 0.4233(2) 0.50281(10) 0.71629(11) 0.0496(6) Uani 1 1 d . . . . .
O13 O 0.4468(2) 0.37830(10) 0.68029(11) 0.0479(6) Uani 1 1 d . . . . .
O14 O 0.5685(2) 0.32595(9) 0.73796(10) 0.0400(5) Uani 1 1 d . . . . .
O15 O 0.67636(19) 0.38332(9) 0.83154(10) 0.0378(5) Uani 1 1 d . . . . .
O16 O 0.7442(2) 0.32651(10) 0.90502(11) 0.0510(6) Uani 1 1 d . . . . .
O17 O 0.3977(2) 0.38740(10) 0.81996(12) 0.0496(6) Uani 1 1 d . . . . .
O18 O 0.4654(2) 0.30118(11) 0.85535(12) 0.0509(7) Uani 1 1 d . . . . .
C1 C 0.7712(3) 0.67820(14) 0.59471(16) 0.0404(7) Uani 1 1 d D . . . .
C2 C 0.7303(10) 0.6392(7) 0.5443(5) 0.045(2) Uani 0.61(3) 1 d D U P A 1
C2A C 0.7082(16) 0.6419(11) 0.5469(8) 0.044(3) Uani 0.39(3) 1 d D U P A 2
C3 C 0.8064(12) 0.6247(5) 0.5027(5) 0.050(2) Uani 0.61(3) 1 d D U P A 1
H3 H 0.882501 0.639516 0.506027 0.061 Uiso 0.61(3) 1 calc R U P A 1
C3A C 0.7689(19) 0.6238(9) 0.5006(7) 0.055(3) Uani 0.39(3) 1 d D U P A 2
H3A H 0.845401 0.636683 0.498259 0.066 Uiso 0.39(3) 1 calc R U P A 2
C4 C 0.7688(15) 0.5883(5) 0.4563(4) 0.066(3) Uani 0.61(3) 1 d D U P A 1
H4 H 0.819479 0.578109 0.428307 0.079 Uiso 0.61(3) 1 calc R U P A 1
C4A C 0.716(2) 0.5862(7) 0.4569(6) 0.067(4) Uani 0.39(3) 1 d D U P A 2
H4A H 0.757600 0.572133 0.426404 0.080 Uiso 0.39(3) 1 calc R U P A 2
C5 C 0.6545(16) 0.5667(4) 0.4515(4) 0.067(3) Uani 0.61(3) 1 d D U P A 1
H5 H 0.629803 0.542216 0.419883 0.081 Uiso 0.61(3) 1 calc R U P A 1
C5A C 0.601(2) 0.5707(7) 0.4608(8) 0.072(4) Uani 0.39(3) 1 d D U P A 2
H5A H 0.564497 0.545468 0.432428 0.087 Uiso 0.39(3) 1 calc R U P A 2
C6 C 0.5776(12) 0.5806(5) 0.4919(5) 0.071(3) Uani 0.61(3) 1 d D U P A 1
H6 H 0.501216 0.566128 0.487962 0.085 Uiso 0.61(3) 1 calc R U P A 1
C6A C 0.5379(19) 0.5911(9) 0.5048(8) 0.070(4) Uani 0.39(3) 1 d D U P A 2
H6A H 0.459004 0.581430 0.504827 0.084 Uiso 0.39(3) 1 calc R U P A 2
C7 C 0.6171(10) 0.6170(6) 0.5394(5) 0.055(2) Uani 0.61(3) 1 d D U P A 1
H7 H 0.566897 0.626507 0.567871 0.066 Uiso 0.61(3) 1 calc R U P A 1
C7A C 0.5916(15) 0.6261(10) 0.5493(8) 0.058(3) Uani 0.39(3) 1 d D U P A 2
H7A H 0.550414 0.638819 0.580340 0.069 Uiso 0.39(3) 1 calc R U P A 2
C8 C 0.9468(3) 0.64755(16) 0.75066(16) 0.0441(9) Uani 1 1 d . . . . .
C9 C 1.0513(3) 0.61780(14) 0.78034(15) 0.0369(8) Uani 1 1 d . . . . .
C10 C 1.1544(4) 0.6477(2) 0.7939(2) 0.0712(13) Uani 1 1 d . . . . .
H10 H 1.160068 0.687354 0.783608 0.085 Uiso 1 1 calc R U . . .
C11 C 1.2495(4) 0.6193(3) 0.8227(3) 0.0957(18) Uani 1 1 d . . . . .
H11 H 1.318207 0.640388 0.832750 0.115 Uiso 1 1 calc R U . . .
C12 C 1.2441(5) 0.5616(3) 0.8366(2) 0.0907(18) Uani 1 1 d . . . . .
H12 H 1.308917 0.542622 0.855685 0.109 Uiso 1 1 calc R U . . .
C13 C 1.1435(6) 0.5314(2) 0.8224(3) 0.101(2) Uani 1 1 d . . . . .
H13 H 1.139827 0.491219 0.831227 0.121 Uiso 1 1 calc R U . . .
C14 C 1.0467(4) 0.55940(17) 0.7952(2) 0.0677(13) Uani 1 1 d . . . . .
H14 H 0.977457 0.538334 0.786759 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6108(3) 0.75619(15) 0.74470(11) 0.0441(8) Uani 1 1 d D . . . .
C16 C 0.5135(8) 0.7919(5) 0.7654(5) 0.044(2) Uani 0.54(2) 1 d D U P B 1
C16A C 0.5088(10) 0.7942(6) 0.7553(7) 0.041(2) Uani 0.46(2) 1 d D U P B 2
C17 C 0.5148(10) 0.8525(6) 0.7647(5) 0.072(4) Uani 0.54(2) 1 d D U P B 1
H17 H 0.577616 0.872638 0.750925 0.087 Uiso 0.54(2) 1 calc R U P B 1
C17A C 0.5282(13) 0.8542(6) 0.7582(6) 0.058(3) Uani 0.46(2) 1 d D U P B 2
H17A H 0.600481 0.869977 0.750899 0.069 Uiso 0.46(2) 1 calc R U P B 2
C18 C 0.4210(10) 0.8840(6) 0.7847(7) 0.092(4) Uani 0.54(2) 1 d D U P B 1
H18 H 0.421447 0.925164 0.784140 0.110 Uiso 0.54(2) 1 calc R U P B 1
C18A C 0.4377(12) 0.8908(5) 0.7723(6) 0.065(3) Uani 0.46(2) 1 d D U P B 2
H18A H 0.448650 0.931534 0.774669 0.077 Uiso 0.46(2) 1 calc R U P B 2
C19 C 0.3293(9) 0.8546(5) 0.8048(6) 0.070(3) Uani 0.54(2) 1 d D U P B 1
H19 H 0.267314 0.875641 0.818294 0.084 Uiso 0.54(2) 1 calc R U P B 1
C19A C 0.3322(11) 0.8666(5) 0.7827(7) 0.060(3) Uani 0.46(2) 1 d D U P B 2
H19A H 0.272448 0.891357 0.792843 0.072 Uiso 0.46(2) 1 calc R U P B 2
C20 C 0.3284(9) 0.7955(5) 0.8052(6) 0.079(3) Uani 0.54(2) 1 d D U P B 1
H20 H 0.265170 0.775506 0.818690 0.094 Uiso 0.54(2) 1 calc R U P B 1
C20A C 0.3122(9) 0.8073(4) 0.7786(7) 0.054(3) Uani 0.46(2) 1 d D U P B 2
H20A H 0.239559 0.791848 0.785590 0.065 Uiso 0.46(2) 1 calc R U P B 2
C21 C 0.4198(9) 0.7639(5) 0.7857(5) 0.064(3) Uani 0.54(2) 1 d D U P B 1
H21 H 0.417679 0.722729 0.786466 0.077 Uiso 0.54(2) 1 calc R U P B 1
C21A C 0.4015(9) 0.7701(5) 0.7637(6) 0.045(2) Uani 0.46(2) 1 d D U P B 2
H21A H 0.388785 0.729600 0.759542 0.054 Uiso 0.46(2) 1 calc R U P B 2
C22 C 0.5757(3) 0.55324(15) 0.84343(16) 0.0427(8) Uani 1 1 d . . . . .
C23 C 0.5571(3) 0.59170(15) 0.89495(16) 0.0420(8) Uani 1 1 d . . . . .
C24 C 0.5646(4) 0.65232(18) 0.8905(2) 0.0708(13) Uani 1 1 d . . . . .
H24 H 0.586931 0.669480 0.856093 0.085 Uiso 1 1 calc R U . . .
C25 C 0.5390(6) 0.6878(2) 0.9373(3) 0.102(2) Uani 1 1 d . . . . .
H25 H 0.540740 0.728815 0.933657 0.122 Uiso 1 1 calc R U . . .
C26 C 0.5113(5) 0.6625(2) 0.9887(2) 0.0954(18) Uani 1 1 d . . . . .
H26 H 0.497223 0.686287 1.020642 0.115 Uiso 1 1 calc R U . . .
C27 C 0.5043(5) 0.6031(2) 0.9932(2) 0.0835(15) Uani 1 1 d . . . . .
H27 H 0.484940 0.586077 1.028276 0.100 Uiso 1 1 calc R U . . .
C28 C 0.5254(4) 0.56753(19) 0.94650(18) 0.0630(11) Uani 1 1 d . . . . .
H28 H 0.518085 0.526653 0.949765 0.076 Uiso 1 1 calc R U . . .
C29 C 0.7186(3) 0.48116(16) 0.66743(16) 0.0423(8) Uani 1 1 d D . . . .
C30 C 0.766(2) 0.4423(5) 0.6223(6) 0.032(3) Uani 0.51(3) 1 d D U P C 1
C30A C 0.742(2) 0.4421(5) 0.6171(6) 0.037(3) Uani 0.49(3) 1 d D U P C 2
C31 C 0.8051(16) 0.4645(5) 0.5710(5) 0.044(3) Uani 0.51(3) 1 d D U P C 1
H31 H 0.807658 0.505300 0.565244 0.053 Uiso 0.51(3) 1 calc R U P C 1
C31A C 0.7679(17) 0.4677(6) 0.5651(5) 0.047(3) Uani 0.49(3) 1 d D U P C 2
H31A H 0.765496 0.508684 0.560940 0.056 Uiso 0.49(3) 1 calc R U P C 2
C32 C 0.8403(18) 0.4267(5) 0.5280(6) 0.065(3) Uani 0.51(3) 1 d D U P C 1
H32 H 0.861429 0.441469 0.492321 0.078 Uiso 0.51(3) 1 calc R U P C 1
C32A C 0.7970(19) 0.4330(6) 0.5193(6) 0.068(3) Uani 0.49(3) 1 d D U P C 2
H32A H 0.816435 0.451086 0.484759 0.082 Uiso 0.49(3) 1 calc R U P C 2
C33 C 0.8433(17) 0.3670(5) 0.5394(7) 0.068(3) Uani 0.51(3) 1 d D U P C 1
H33 H 0.868305 0.341204 0.511264 0.082 Uiso 0.51(3) 1 calc R U P C 1
C33A C 0.798(2) 0.3733(6) 0.5227(7) 0.075(4) Uani 0.49(3) 1 d D U P C 2
H33A H 0.820069 0.350621 0.491339 0.090 Uiso 0.49(3) 1 calc R U P C 2
C34 C 0.8104(17) 0.3449(5) 0.5909(8) 0.066(3) Uani 0.51(3) 1 d D U P C 1
H34 H 0.812923 0.304200 0.597483 0.079 Uiso 0.51(3) 1 calc R U P C 1
C34A C 0.7675(19) 0.3468(5) 0.5723(7) 0.067(3) Uani 0.49(3) 1 d D U P C 2
H34A H 0.765328 0.305702 0.574575 0.080 Uiso 0.49(3) 1 calc R U P C 2
C35 C 0.7734(16) 0.3821(5) 0.6335(7) 0.052(3) Uani 0.51(3) 1 d D U P C 1
H35 H 0.753512 0.367016 0.669327 0.062 Uiso 0.51(3) 1 calc R U P C 1
C35A C 0.7392(16) 0.3806(5) 0.6195(7) 0.049(3) Uani 0.49(3) 1 d D U P C 2
H35A H 0.717834 0.362014 0.653405 0.059 Uiso 0.49(3) 1 calc R U P C 2
C36 C 0.3996(3) 0.55064(14) 0.68967(15) 0.0382(8) Uani 1 1 d . . . . .
C37 C 0.2759(3) 0.56194(14) 0.66601(14) 0.0349(7) Uani 1 1 d . . . . .
C38 C 0.2384(3) 0.61797(17) 0.64877(19) 0.0571(11) Uani 1 1 d . . . . .
H38 H 0.291189 0.649377 0.650912 0.069 Uiso 1 1 calc R U . . .
C39 C 0.1222(4) 0.6274(2) 0.6283(2) 0.0663(12) Uani 1 1 d . . . . .
H39 H 0.096703 0.665316 0.617453 0.080 Uiso 1 1 calc R U . . .
C40 C 0.0461(4) 0.5818(2) 0.62392(19) 0.0674(13) Uani 1 1 d . . . . .
H40 H -0.031614 0.588503 0.609843 0.081 Uiso 1 1 calc R U . . .
C41 C 0.0812(4) 0.5267(2) 0.6397(2) 0.0775(14) Uani 1 1 d . . . . .
H41 H 0.028191 0.495387 0.636098 0.093 Uiso 1 1 calc R U . . .
C42 C 0.1963(3) 0.51669(17) 0.66144(18) 0.0564(11) Uani 1 1 d . . . . .
H42 H 0.219872 0.478706 0.673066 0.068 Uiso 1 1 calc R U . . .
C43 C 0.5035(3) 0.33164(14) 0.68930(15) 0.0377(8) Uani 1 1 d . . . . .
C44 C 0.5014(3) 0.28369(15) 0.64446(15) 0.0440(9) Uani 1 1 d . . . . .
C45 C 0.5903(4) 0.24286(15) 0.64539(17) 0.0510(10) Uani 1 1 d . . . . .
H45 H 0.653264 0.245430 0.674161 0.061 Uiso 1 1 calc R U . . .
C46 C 0.5870(5) 0.19807(19) 0.6041(2) 0.0724(14) Uani 1 1 d . . . . .
H46 H 0.648032 0.170857 0.604505 0.087 Uiso 1 1 calc R U . . .
C47 C 0.4934(6) 0.1940(2) 0.5625(2) 0.0865(17) Uani 1 1 d . . . . .
H47 H 0.490356 0.163363 0.535124 0.104 Uiso 1 1 calc R U . . .
C48 C 0.4036(5) 0.2345(2) 0.5605(2) 0.0856(16) Uani 1 1 d . . . . .
H48 H 0.340280 0.231162 0.532035 0.103 Uiso 1 1 calc R U . . .
C49 C 0.4081(4) 0.28022(18) 0.60126(18) 0.0645(12) Uani 1 1 d . . . . .
H49 H 0.348804 0.308459 0.599624 0.077 Uiso 1 1 calc R U . . .
C50 C 0.7322(3) 0.37698(14) 0.88278(15) 0.0368(8) Uani 1 1 d . . . . .
C51 C 0.7814(3) 0.42997(15) 0.91447(16) 0.0412(8) Uani 1 1 d . . . . .
C52 C 0.8122(3) 0.47947(16) 0.88352(19) 0.0523(10) Uani 1 1 d . . . . .
H52 H 0.804826 0.479003 0.842439 0.063 Uiso 1 1 calc R U . . .
C53 C 0.8537(4) 0.52942(19) 0.9133(3) 0.0762(14) Uani 1 1 d . . . . .
H53 H 0.876309 0.562233 0.892368 0.091 Uiso 1 1 calc R U . . .
C54 C 0.8614(5) 0.5306(2) 0.9731(3) 0.0984(19) Uani 1 1 d . . . . .
H54 H 0.887304 0.564873 0.992954 0.118 Uiso 1 1 calc R U . . .
C55 C 0.8318(5) 0.4825(3) 1.0044(2) 0.0960(18) Uani 1 1 d . . . . .
H55 H 0.837228 0.483982 1.045418 0.115 Uiso 1 1 calc R U . . .
C56 C 0.7934(4) 0.4309(2) 0.97510(19) 0.0654(12) Uani 1 1 d . . . . .
H56 H 0.775939 0.397391 0.996414 0.079 Uiso 1 1 calc R U . . .
C57 C 0.3865(3) 0.33988(15) 0.84770(16) 0.0392(8) Uani 1 1 d D . . . .
C58 C 0.2759(7) 0.3285(3) 0.8765(6) 0.039(2) Uani 0.719(15) 1 d D U P D 1
C58A C 0.2653(15) 0.3290(7) 0.8641(14) 0.032(3) Uani 0.281(15) 1 d D U P D 2
C59 C 0.1802(6) 0.3657(4) 0.8648(5) 0.065(3) Uani 0.719(15) 1 d D U P D 1
H59 H 0.187175 0.399813 0.842476 0.077 Uiso 0.719(15) 1 calc R U P D 1
C59A C 0.2046(14) 0.3780(7) 0.8822(9) 0.042(3) Uani 0.281(15) 1 d D U P D 2
H59A H 0.238563 0.415460 0.882587 0.050 Uiso 0.281(15) 1 calc R U P D 2
C60 C 0.0731(7) 0.3520(5) 0.8866(5) 0.078(3) Uani 0.719(15) 1 d D U P D 1
H60 H 0.010582 0.378251 0.880755 0.094 Uiso 0.719(15) 1 calc R U P D 1
C60A C 0.0939(15) 0.3707(8) 0.8995(10) 0.051(4) Uani 0.281(15) 1 d D U P D 2
H60A H 0.048839 0.403589 0.907108 0.061 Uiso 0.281(15) 1 calc R U P D 2
C61 C 0.0603(8) 0.3011(4) 0.9159(5) 0.075(2) Uani 0.719(15) 1 d D U P D 1
H61 H -0.012419 0.290752 0.927901 0.090 Uiso 0.719(15) 1 calc R U P D 1
C61A C 0.0509(16) 0.3160(8) 0.9055(12) 0.056(4) Uani 0.281(15) 1 d D U P D 2
H61A H -0.023896 0.311231 0.917531 0.068 Uiso 0.281(15) 1 calc R U P D 2
C62 C 0.1528(7) 0.2654(3) 0.9279(5) 0.083(3) Uani 0.719(15) 1 d D U P D 1
H62 H 0.144898 0.231672 0.950613 0.100 Uiso 0.719(15) 1 calc R U P D 1
C62A C 0.1164(15) 0.2666(7) 0.8940(11) 0.066(4) Uani 0.281(15) 1 d D U P D 2
H62A H 0.086856 0.228857 0.899601 0.079 Uiso 0.281(15) 1 calc R U P D 2
C63 C 0.2595(7) 0.2777(3) 0.9071(5) 0.065(2) Uani 0.719(15) 1 d D U P D 1
H63 H 0.321098 0.251067 0.914175 0.078 Uiso 0.719(15) 1 calc R U P D 1
C63A C 0.2272(14) 0.2736(6) 0.8739(11) 0.055(4) Uani 0.281(15) 1 d D U P D 2
H63A H 0.273551 0.240835 0.867485 0.066 Uiso 0.281(15) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.370(2) . ?
Gd1 O3 2.236(3) . ?
Gd1 O5 2.250(2) . ?
Gd1 O7 2.232(3) . ?
Gd1 O9 2.291(2) . ?
Gd1 O11 2.278(2) . ?
Gd2 O8 2.329(2) . ?
Gd2 O10 2.269(2) . ?
Gd2 O12 2.290(2) . ?
Gd2 O13 2.440(2) . ?
Gd2 O14 2.514(2) . ?
Gd2 O15 2.359(2) . ?
Gd2 O17 2.295(2) . ?
Gd3 O1 2.659(2) 2_646 ?
Gd3 O2 2.428(2) 2_646 ?
Gd3 O4 2.291(2) 2_646 ?
Gd3 O6 2.284(2) 2_646 ?
Gd3 O14 2.392(2) . ?
Gd3 O15 2.555(2) . ?
Gd3 O16 2.432(2) . ?
Gd3 O18 2.297(2) . ?
O1 C1 1.287(4) . ?
O2 C1 1.244(4) . ?
O3 C8 1.256(4) . ?
O4 C8 1.251(4) . ?
O5 C15 1.252(4) . ?
O6 C15 1.239(4) . ?
O7 C22 1.269(4) . ?
O8 C22 1.249(4) . ?
O9 C29 1.251(4) . ?
O10 C29 1.260(4) . ?
O11 C36 1.260(4) . ?
O12 C36 1.255(4) . ?
O13 C43 1.245(4) . ?
O14 C43 1.281(4) . ?
O15 C50 1.284(4) . ?
O16 C50 1.249(4) . ?
O17 C57 1.257(4) . ?
O18 C57 1.257(4) . ?
C1 C2 1.486(8) . ?
C1 C2A 1.492(11) . ?
C2 C3 1.385(8) . ?
C2 C7 1.386(9) . ?
C2A C3A 1.378(12) . ?
C2A C7A 1.389(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(8) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.400(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(11) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.379(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(11) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.367(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(9) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.383(12) . ?
C7 H7 0.9300 . ?
C7A H7A 0.9300 . ?
C8 C9 1.480(5) . ?
C9 C10 1.370(5) . ?
C9 C14 1.363(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.343(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.353(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.488(9) . ?
C15 C16A 1.487(10) . ?
C16 C17 1.368(10) . ?
C16 C21 1.363(10) . ?
C16A C17A 1.374(11) . ?
C16A C21A 1.374(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(10) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.386(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.357(11) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.367(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.334(10) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.359(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(9) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.389(10) . ?
C21 H21 0.9300 . ?
C21A H21A 0.9300 . ?
C22 C23 1.489(5) . ?
C23 C24 1.375(5) . ?
C23 C28 1.372(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.365(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.348(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.491(9) . ?
C29 C30A 1.490(10) . ?
C30 C31 1.381(10) . ?
C30 C35 1.383(10) . ?
C30A C31A 1.373(10) . ?
C30A C35A 1.389(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(10) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.369(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(10) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.351(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.358(11) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.351(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(10) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.381(10) . ?
C35 H35 0.9300 . ?
C35A H35A 0.9300 . ?
C36 C37 1.492(4) . ?
C37 C38 1.381(5) . ?
C37 C42 1.367(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.346(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.347(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.486(4) . ?
C44 C45 1.372(5) . ?
C44 C49 1.386(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.378(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.365(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.373(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.385(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.481(4) . ?
C51 C52 1.384(5) . ?
C51 C56 1.373(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.377(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.354(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.360(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.392(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.503(6) . ?
C57 C58A 1.492(13) . ?
C58 C59 1.388(9) . ?
C58 C63 1.362(8) . ?
C58A C59A 1.390(16) . ?
C58A C63A 1.350(14) . ?
C59 H59 0.9300 . ?
C59 C60 1.400(8) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.372(14) . ?
C60 H60 0.9300 . ?
C60 C61 1.343(9) . ?
C60A H60A 0.9300 . ?
C60A C61A 1.341(16) . ?
C61 H61 0.9300 . ?
C61 C62 1.339(9) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.383(16) . ?
C62 H62 0.9300 . ?
C62 C63 1.380(7) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.397(14) . ?
C63 H63 0.9300 . ?
C63A H63A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Gd1 O1 84.13(10) . . ?
O3 Gd1 O5 97.57(12) . . ?
O3 Gd1 O9 85.32(11) . . ?
O3 Gd1 O11 170.24(10) . . ?
O5 Gd1 O1 77.40(9) . . ?
O5 Gd1 O9 167.18(10) . . ?
O5 Gd1 O11 89.91(11) . . ?
O7 Gd1 O1 161.41(9) . . ?
O7 Gd1 O3 87.41(11) . . ?
O7 Gd1 O5 87.38(10) . . ?
O7 Gd1 O9 105.27(10) . . ?
O7 Gd1 O11 86.67(10) . . ?
O9 Gd1 O1 90.53(9) . . ?
O11 Gd1 O1 103.71(9) . . ?
O11 Gd1 O9 88.76(11) . . ?
O8 Gd2 O13 156.02(8) . . ?
O8 Gd2 O14 146.49(8) . . ?
O8 Gd2 O15 82.55(8) . . ?
O10 Gd2 O8 104.62(9) . . ?
O10 Gd2 O12 87.60(9) . . ?
O10 Gd2 O13 88.16(9) . . ?
O10 Gd2 O14 87.92(9) . . ?
O10 Gd2 O15 86.99(9) . . ?
O10 Gd2 O17 169.14(9) . . ?
O12 Gd2 O8 83.25(9) . . ?
O12 Gd2 O13 77.01(8) . . ?
O12 Gd2 O14 128.92(8) . . ?
O12 Gd2 O15 163.00(8) . . ?
O12 Gd2 O17 101.24(9) . . ?
O13 Gd2 O14 52.00(7) . . ?
O15 Gd2 O13 118.89(7) . . ?
O15 Gd2 O14 66.96(7) . . ?
O17 Gd2 O8 82.88(9) . . ?
O17 Gd2 O13 87.71(9) . . ?
O17 Gd2 O14 81.62(8) . . ?
O17 Gd2 O15 86.22(8) . . ?
O2 Gd3 O1 50.66(8) 2_646 2_646 ?
O2 Gd3 O15 123.41(8) 2_646 . ?
O2 Gd3 O16 75.02(8) 2_646 . ?
O4 Gd3 O1 80.99(8) 2_646 2_646 ?
O4 Gd3 O2 85.67(9) 2_646 2_646 ?
O4 Gd3 O14 80.78(8) 2_646 . ?
O4 Gd3 O15 145.69(8) 2_646 . ?
O4 Gd3 O16 160.68(9) 2_646 . ?
O4 Gd3 O18 87.76(10) 2_646 . ?
O6 Gd3 O1 73.67(8) 2_646 2_646 ?
O6 Gd3 O2 122.06(9) 2_646 2_646 ?
O6 Gd3 O4 101.97(10) 2_646 2_646 ?
O6 Gd3 O14 77.36(9) 2_646 . ?
O6 Gd3 O15 78.91(8) 2_646 . ?
O6 Gd3 O16 88.13(10) 2_646 . ?
O6 Gd3 O18 155.07(9) 2_646 . ?
O14 Gd3 O1 141.48(7) . 2_646 ?
O14 Gd3 O2 158.50(8) . 2_646 ?
O14 Gd3 O15 65.81(7) . . ?
O14 Gd3 O16 117.81(8) . . ?
O15 Gd3 O1 130.44(7) . 2_646 ?
O16 Gd3 O1 86.24(8) . 2_646 ?
O16 Gd3 O15 52.05(7) . . ?
O18 Gd3 O1 130.97(8) . 2_646 ?
O18 Gd3 O2 81.14(9) . 2_646 ?
O18 Gd3 O14 81.72(8) . . ?
O18 Gd3 O15 80.25(8) . . ?
O18 Gd3 O16 89.76(9) . . ?
Gd1 O1 Gd3 119.29(9) . 2_656 ?
C1 O1 Gd1 136.1(2) . . ?
C1 O1 Gd3 88.3(2) . 2_656 ?
C1 O2 Gd3 100.4(2) . 2_656 ?
C8 O3 Gd1 148.1(3) . . ?
C8 O4 Gd3 143.6(3) . 2_656 ?
C15 O5 Gd1 145.0(2) . . ?
C15 O6 Gd3 146.4(2) . 2_656 ?
C22 O7 Gd1 164.1(3) . . ?
C22 O8 Gd2 129.0(2) . . ?
C29 O9 Gd1 131.8(2) . . ?
C29 O10 Gd2 150.1(2) . . ?
C36 O11 Gd1 139.5(2) . . ?
C36 O12 Gd2 158.5(2) . . ?
C43 O13 Gd2 96.6(2) . . ?
Gd3 O14 Gd2 108.91(8) . . ?
C43 O14 Gd2 92.14(18) . . ?
C43 O14 Gd3 152.6(2) . . ?
Gd2 O15 Gd3 108.61(8) . . ?
C50 O15 Gd2 151.0(2) . . ?
C50 O15 Gd3 90.73(18) . . ?
C50 O16 Gd3 97.5(2) . . ?
C57 O17 Gd2 138.0(2) . . ?
C57 O18 Gd3 143.0(2) . . ?
O1 C1 Gd3 65.53(18) . 2_656 ?
O1 C1 C2 123.0(6) . . ?
O1 C1 C2A 114.3(8) . . ?
O2 C1 Gd3 54.87(18) . 2_656 ?
O2 C1 O1 119.5(3) . . ?
O2 C1 C2 117.5(6) . . ?
O2 C1 C2A 126.0(8) . . ?
C2 C1 Gd3 168.9(7) . 2_656 ?
C3 C2 C1 119.6(7) . . ?
C3 C2 C7 120.3(7) . . ?
C7 C2 C1 120.1(7) . . ?
C3A C2A C1 118.4(11) . . ?
C3A C2A C7A 120.6(10) . . ?
C7A C2A C1 121.0(11) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.2 . . ?
C2A C3A H3A 119.7 . . ?
C2A C3A C4A 120.6(11) . . ?
C4A C3A H3A 119.7 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(8) . . ?
C5 C4 H4 120.1 . . ?
C3A C4A H4A 121.3 . . ?
C5A C4A C3A 117.4(12) . . ?
C5A C4A H4A 121.3 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(7) . . ?
C6 C5 H5 119.1 . . ?
C4A C5A H5A 118.7 . . ?
C6A C5A C4A 122.5(12) . . ?
C6A C5A H5A 118.7 . . ?
C5 C6 H6 121.0 . . ?
C5 C6 C7 118.0(8) . . ?
C7 C6 H6 121.0 . . ?
C5A C6A H6A 120.1 . . ?
C5A C6A C7A 119.9(12) . . ?
C7A C6A H6A 120.1 . . ?
C2 C7 C6 120.6(7) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C2A C7A H7A 120.6 . . ?
C6A C7A C2A 118.9(12) . . ?
C6A C7A H7A 120.6 . . ?
O3 C8 C9 117.4(3) . . ?
O4 C8 O3 123.6(3) . . ?
O4 C8 C9 119.1(3) . . ?
C10 C9 C8 121.6(3) . . ?
C14 C9 C8 120.2(3) . . ?
C14 C9 C10 118.2(4) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 120.6(5) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
O5 C15 C16 116.5(6) . . ?
O5 C15 C16A 119.1(6) . . ?
O6 C15 O5 123.7(3) . . ?
O6 C15 C16 119.9(6) . . ?
O6 C15 C16A 116.6(6) . . ?
C17 C16 C15 121.9(9) . . ?
C21 C16 C15 119.6(9) . . ?
C21 C16 C17 118.5(9) . . ?
C17A C16A C15 116.7(10) . . ?
C21A C16A C15 121.5(10) . . ?
C21A C16A C17A 121.7(10) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(10) . . ?
C18 C17 H17 120.2 . . ?
C16A C17A H17A 120.8 . . ?
C16A C17A C18A 118.5(11) . . ?
C18A C17A H17A 120.8 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(10) . . ?
C19 C18 H18 119.9 . . ?
C17A C18A H18A 120.2 . . ?
C19A C18A C17A 119.7(10) . . ?
C19A C18A H18A 120.2 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(9) . . ?
C20 C19 H19 120.1 . . ?
C18A C19A H19A 119.1 . . ?
C20A C19A C18A 121.9(10) . . ?
C20A C19A H19A 119.1 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(9) . . ?
C21 C20 H20 119.6 . . ?
C19A C20A H20A 120.4 . . ?
C19A C20A C21A 119.2(10) . . ?
C21A C20A H20A 120.4 . . ?
C16 C21 C20 121.1(9) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C16A C21A C20A 119.0(9) . . ?
C16A C21A H21A 120.5 . . ?
C20A C21A H21A 120.5 . . ?
O7 C22 C23 118.7(3) . . ?
O8 C22 O7 121.9(3) . . ?
O8 C22 C23 119.4(3) . . ?
C24 C23 C22 120.5(4) . . ?
C28 C23 C22 120.6(3) . . ?
C28 C23 C24 118.8(4) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(5) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(5) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(4) . . ?
C27 C28 H28 119.7 . . ?
O9 C29 O10 122.9(3) . . ?
O9 C29 C30 117.8(6) . . ?
O9 C29 C30A 118.3(6) . . ?
O10 C29 C30 119.0(6) . . ?
O10 C29 C30A 118.5(6) . . ?
C31 C30 C29 122.3(9) . . ?
C31 C30 C35 119.7(9) . . ?
C35 C30 C29 118.0(9) . . ?
C31A C30A C29 118.7(10) . . ?
C31A C30A C35A 117.6(9) . . ?
C35A C30A C29 123.7(10) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(10) . . ?
C32 C31 H31 119.7 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 120.1(10) . . ?
C32A C31A H31A 120.0 . . ?
C31 C32 H32 120.8 . . ?
C33 C32 C31 118.4(10) . . ?
C33 C32 H32 120.8 . . ?
C31A C32A H32A 119.0 . . ?
C33A C32A C31A 122.0(11) . . ?
C33A C32A H32A 119.0 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.3(9) . . ?
C34 C33 H33 119.3 . . ?
C32A C33A H33A 120.4 . . ?
C32A C33A C34A 119.1(10) . . ?
C34A C33A H33A 120.4 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(10) . . ?
C35 C34 H34 119.7 . . ?
C33A C34A H34A 119.9 . . ?
C33A C34A C35A 120.2(10) . . ?
C35A C34A H34A 119.9 . . ?
C30 C35 H35 120.5 . . ?
C34 C35 C30 119.1(9) . . ?
C34 C35 H35 120.5 . . ?
C30A C35A H35A 119.6 . . ?
C34A C35A C30A 120.8(10) . . ?
C34A C35A H35A 119.6 . . ?
O11 C36 C37 118.0(3) . . ?
O12 C36 O11 123.5(3) . . ?
O12 C36 C37 118.5(3) . . ?
C38 C37 C36 121.3(3) . . ?
C42 C37 C36 120.3(3) . . ?
C42 C37 C38 118.4(3) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.7(4) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 120.9(4) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
O13 C43 O14 118.7(3) . . ?
O13 C43 C44 121.9(3) . . ?
O14 C43 C44 119.4(3) . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 C49 119.7(4) . . ?
C49 C44 C43 119.3(3) . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(4) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(5) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.1(4) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.5(5) . . ?
C49 C48 H48 120.3 . . ?
C44 C49 H49 120.2 . . ?
C48 C49 C44 119.6(4) . . ?
C48 C49 H49 120.2 . . ?
O15 C50 C51 119.1(3) . . ?
O16 C50 O15 119.7(3) . . ?
O16 C50 C51 121.1(3) . . ?
C52 C51 C50 120.6(3) . . ?
C56 C51 C50 119.9(3) . . ?
C56 C51 C52 119.5(4) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.3(4) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(5) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.9(5) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.1(5) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 119.4(4) . . ?
C51 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
O17 C57 O18 123.8(3) . . ?
O17 C57 C58 119.7(4) . . ?
O17 C57 C58A 114.0(8) . . ?
O18 C57 C58 116.4(4) . . ?
O18 C57 C58A 121.7(7) . . ?
C59 C58 C57 119.8(7) . . ?
C63 C58 C57 121.9(5) . . ?
C63 C58 C59 117.6(6) . . ?
C59A C58A C57 116.5(13) . . ?
C63A C58A C57 121.1(11) . . ?
C63A C58A C59A 120.7(13) . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.1(7) . . ?
C60 C59 H59 120.0 . . ?
C58A C59A H59A 120.3 . . ?
C60A C59A C58A 119.3(14) . . ?
C60A C59A H59A 120.3 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.3(7) . . ?
C61 C60 H60 119.8 . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A C59A 119.9(14) . . ?
C61A C60A H60A 120.0 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.6(7) . . ?
C62 C61 H61 120.2 . . ?
C60A C61A H61A 119.6 . . ?
C60A C61A C62A 120.8(14) . . ?
C62A C61A H61A 119.6 . . ?
C61 C62 H62 119.3 . . ?
C61 C62 C63 121.3(7) . . ?
C63 C62 H62 119.3 . . ?
C61A C62A H62A 120.1 . . ?
C61A C62A C63A 119.8(14) . . ?
C63A C62A H62A 120.1 . . ?
C58 C63 C62 120.8(6) . . ?
C58 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C58A C63A C62A 118.4(13) . . ?
C58A C63A H63A 120.8 . . ?
C62A C63A H63A 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C1 Gd3 -132.5(3) . . . 2_656 ?
Gd1 O1 C1 O2 -122.1(3) . . . . ?
Gd1 O1 C1 C2 55.7(9) . . . . ?
Gd1 O1 C1 C2A 62.5(13) . . . . ?
Gd1 O3 C8 O4 15.7(8) . . . . ?
Gd1 O3 C8 C9 -165.2(4) . . . . ?
Gd1 O5 C15 O6 -18.8(4) . . . . ?
Gd1 O5 C15 C16 161.3(5) . . . . ?
Gd1 O5 C15 C16A 151.4(8) . . . . ?
Gd1 O7 C22 O8 76.0(10) . . . . ?
Gd1 O7 C22 C23 -103.6(9) . . . . ?
Gd1 O9 C29 O10 -9.0(6) . . . . ?
Gd1 O9 C29 C30 177.8(10) . . . . ?
Gd1 O9 C29 C30A 165.2(11) . . . . ?
Gd1 O11 C36 O12 -13.6(6) . . . . ?
Gd1 O11 C36 C37 166.7(3) . . . . ?
Gd2 O8 C22 O7 -7.7(5) . . . . ?
Gd2 O8 C22 C23 171.8(2) . . . . ?
Gd2 O10 C29 O9 78.2(6) . . . . ?
Gd2 O10 C29 C30 -108.7(11) . . . . ?
Gd2 O10 C29 C30A -96.0(12) . . . . ?
Gd2 O12 C36 O11 -0.2(9) . . . . ?
Gd2 O12 C36 C37 179.6(5) . . . . ?
Gd2 O13 C43 O14 7.6(3) . . . . ?
Gd2 O13 C43 C44 -170.0(3) . . . . ?
Gd2 O14 C43 O13 -7.3(3) . . . . ?
Gd2 O14 C43 C44 170.4(3) . . . . ?
Gd2 O15 C50 O16 132.6(4) . . . . ?
Gd2 O15 C50 C51 -47.5(6) . . . . ?
Gd2 O17 C57 O18 4.1(6) . . . . ?
Gd2 O17 C57 C58 -178.9(6) . . . . ?
Gd2 O17 C57 C58A -167.9(14) . . . . ?
Gd3 O1 C1 O2 10.3(3) 2_656 . . . ?
Gd3 O1 C1 C2 -171.8(8) 2_656 . . . ?
Gd3 O1 C1 C2A -165.0(12) 2_656 . . . ?
Gd3 O2 C1 O1 -11.5(3) 2_656 . . . ?
Gd3 O2 C1 C2 170.5(8) 2_656 . . . ?
Gd3 O2 C1 C2A 163.2(13) 2_656 . . . ?
Gd3 O4 C8 O3 -0.8(7) 2_656 . . . ?
Gd3 O4 C8 C9 -179.9(3) 2_656 . . . ?
Gd3 O6 C15 O5 14.0(4) 2_656 . . . ?
Gd3 O6 C15 C16 -166.1(5) 2_656 . . . ?
Gd3 O6 C15 C16A -156.4(7) 2_656 . . . ?
Gd3 O14 C43 O13 133.7(4) . . . . ?
Gd3 O14 C43 C44 -48.6(6) . . . . ?
Gd3 O15 C50 O16 -0.4(3) . . . . ?
Gd3 O15 C50 C51 179.5(3) . . . . ?
Gd3 O16 C50 O15 0.4(3) . . . . ?
Gd3 O16 C50 C51 -179.5(3) . . . . ?
Gd3 O18 C57 O17 -13.6(6) . . . . ?
Gd3 O18 C57 C58 169.4(6) . . . . ?
Gd3 O18 C57 C58A 157.8(15) . . . . ?
Gd3 C1 C2 C3 61(4) 2_656 . . . ?
Gd3 C1 C2 C7 -120(2) 2_656 . . . ?
Gd3 C1 C2A C3A 109(3) 2_656 . . . ?
Gd3 C1 C2A C7A -72(4) 2_656 . . . ?
O1 C1 C2 C3 -161.6(9) . . . . ?
O1 C1 C2 C7 17.8(17) . . . . ?
O1 C1 C2A C3A -164.5(15) . . . . ?
O1 C1 C2A C7A 15(2) . . . . ?
O2 C1 C2 C3 16.3(16) . . . . ?
O2 C1 C2 C7 -164.3(10) . . . . ?
O2 C1 C2A C3A 21(3) . . . . ?
O2 C1 C2A C7A -160.2(15) . . . . ?
O3 C8 C9 C10 -165.1(4) . . . . ?
O3 C8 C9 C14 14.5(5) . . . . ?
O4 C8 C9 C10 14.0(6) . . . . ?
O4 C8 C9 C14 -166.3(4) . . . . ?
O5 C15 C16 C17 179.9(6) . . . . ?
O5 C15 C16 C21 -0.3(8) . . . . ?
O5 C15 C16A C17A 173.0(10) . . . . ?
O5 C15 C16A C21A -4.8(15) . . . . ?
O6 C15 C16 C17 0.0(8) . . . . ?
O6 C15 C16 C21 179.8(5) . . . . ?
O6 C15 C16A C17A -16.1(15) . . . . ?
O6 C15 C16A C21A 166.0(10) . . . . ?
O7 C22 C23 C24 17.0(5) . . . . ?
O7 C22 C23 C28 -166.9(4) . . . . ?
O8 C22 C23 C24 -162.6(4) . . . . ?
O8 C22 C23 C28 13.5(5) . . . . ?
O9 C29 C30 C31 -7(2) . . . . ?
O9 C29 C30 C35 171.2(13) . . . . ?
O9 C29 C30A C31A -2(2) . . . . ?
O9 C29 C30A C35A 178.6(14) . . . . ?
O10 C29 C30 C31 179.1(13) . . . . ?
O10 C29 C30 C35 -2(2) . . . . ?
O10 C29 C30A C31A 172.7(13) . . . . ?
O10 C29 C30A C35A -7(2) . . . . ?
O11 C36 C37 C38 -15.5(5) . . . . ?
O11 C36 C37 C42 165.1(4) . . . . ?
O12 C36 C37 C38 164.8(3) . . . . ?
O12 C36 C37 C42 -14.6(5) . . . . ?
O13 C43 C44 C45 157.9(3) . . . . ?
O13 C43 C44 C49 -22.2(5) . . . . ?
O14 C43 C44 C45 -19.7(5) . . . . ?
O14 C43 C44 C49 160.2(3) . . . . ?
O15 C50 C51 C52 -27.0(5) . . . . ?
O15 C50 C51 C56 150.9(4) . . . . ?
O16 C50 C51 C52 152.8(3) . . . . ?
O16 C50 C51 C56 -29.2(5) . . . . ?
O17 C57 C58 C59 9.9(15) . . . . ?
O17 C57 C58 C63 -179.9(8) . . . . ?
O17 C57 C58A C59A -39(3) . . . . ?
O17 C57 C58A C63A 156(2) . . . . ?
O18 C57 C58 C59 -172.9(10) . . . . ?
O18 C57 C58 C63 -2.7(13) . . . . ?
O18 C57 C58A C59A 148.8(18) . . . . ?
O18 C57 C58A C63A -17(3) . . . . ?
C1 C2 C3 C4 179.5(13) . . . . ?
C1 C2 C7 C6 179.6(13) . . . . ?
C1 C2A C3A C4A 175(2) . . . . ?
C1 C2A C7A C6A -178(2) . . . . ?
C2 C3 C4 C5 0.5(16) . . . . ?
C2A C3A C4A C5A 3(3) . . . . ?
C3 C2 C7 C6 -1.0(19) . . . . ?
C3 C4 C5 C6 -0.2(14) . . . . ?
C3A C2A C7A C6A 1(3) . . . . ?
C3A C4A C5A C6A 1(2) . . . . ?
C4 C5 C6 C7 -0.6(15) . . . . ?
C4A C5A C6A C7A -3(2) . . . . ?
C5 C6 C7 C2 1.2(17) . . . . ?
C5A C6A C7A C2A 3(3) . . . . ?
C7 C2 C3 C4 0.1(19) . . . . ?
C7A C2A C3A C4A -4(3) . . . . ?
C8 C9 C10 C11 178.5(5) . . . . ?
C8 C9 C14 C13 179.6(4) . . . . ?
C9 C10 C11 C12 1.9(9) . . . . ?
C10 C9 C14 C13 -0.7(7) . . . . ?
C10 C11 C12 C13 -0.7(10) . . . . ?
C11 C12 C13 C14 -1.2(10) . . . . ?
C12 C13 C14 C9 1.9(9) . . . . ?
C14 C9 C10 C11 -1.2(7) . . . . ?
C15 C16 C17 C18 180.0(6) . . . . ?
C15 C16 C21 C20 -179.9(6) . . . . ?
C15 C16A C17A C18A -175.3(11) . . . . ?
C15 C16A C21A C20A 174.4(10) . . . . ?
C16 C17 C18 C19 0.1(12) . . . . ?
C16A C17A C18A C19A 0(2) . . . . ?
C17 C16 C21 C20 -0.1(11) . . . . ?
C17 C18 C19 C20 -0.4(11) . . . . ?
C17A C16A C21A C20A -3(2) . . . . ?
C17A C18A C19A C20A -1(2) . . . . ?
C18 C19 C20 C21 0.5(11) . . . . ?
C18A C19A C20A C21A 0.4(19) . . . . ?
C19 C20 C21 C16 -0.2(11) . . . . ?
C19A C20A C21A C16A 1.9(18) . . . . ?
C21 C16 C17 C18 0.2(12) . . . . ?
C21A C16A C17A C18A 2(2) . . . . ?
C22 C23 C24 C25 175.4(5) . . . . ?
C22 C23 C28 C27 -177.7(4) . . . . ?
C23 C24 C25 C26 2.8(9) . . . . ?
C24 C23 C28 C27 -1.6(7) . . . . ?
C24 C25 C26 C27 -2.6(10) . . . . ?
C25 C26 C27 C28 0.3(10) . . . . ?
C26 C27 C28 C23 1.8(8) . . . . ?
C28 C23 C24 C25 -0.7(7) . . . . ?
C29 C30 C31 C32 -175.0(14) . . . . ?
C29 C30 C35 C34 176.1(13) . . . . ?
C29 C30A C31A C32A 176.0(14) . . . . ?
C29 C30A C35A C34A -176.8(14) . . . . ?
C30 C31 C32 C33 -4(2) . . . . ?
C30A C31A C32A C33A 2(2) . . . . ?
C31 C30 C35 C34 -5(3) . . . . ?
C31 C32 C33 C34 1.3(19) . . . . ?
C31A C30A C35A C34A 4(3) . . . . ?
C31A C32A C33A C34A 1(2) . . . . ?
C32 C33 C34 C35 -0.3(19) . . . . ?
C32A C33A C34A C35A -2(2) . . . . ?
C33 C34 C35 C30 2(2) . . . . ?
C33A C34A C35A C30A 0(2) . . . . ?
C35 C30 C31 C32 6(3) . . . . ?
C35A C30A C31A C32A -4(3) . . . . ?
C36 C37 C38 C39 -178.5(4) . . . . ?
C36 C37 C42 C41 179.8(4) . . . . ?
C37 C38 C39 C40 -1.4(7) . . . . ?
C38 C37 C42 C41 0.4(6) . . . . ?
C38 C39 C40 C41 0.5(7) . . . . ?
C39 C40 C41 C42 0.9(8) . . . . ?
C40 C41 C42 C37 -1.3(7) . . . . ?
C42 C37 C38 C39 0.9(6) . . . . ?
C43 C44 C45 C46 179.2(4) . . . . ?
C43 C44 C49 C48 -177.8(4) . . . . ?
C44 C45 C46 C47 -1.0(7) . . . . ?
C45 C44 C49 C48 2.0(6) . . . . ?
C45 C46 C47 C48 1.3(8) . . . . ?
C46 C47 C48 C49 0.1(8) . . . . ?
C47 C48 C49 C44 -1.7(7) . . . . ?
C49 C44 C45 C46 -0.6(6) . . . . ?
C50 C51 C52 C53 177.5(4) . . . . ?
C50 C51 C56 C55 -175.4(4) . . . . ?
C51 C52 C53 C54 -1.8(7) . . . . ?
C52 C51 C56 C55 2.6(6) . . . . ?
C52 C53 C54 C55 1.9(9) . . . . ?
C53 C54 C55 C56 0.3(10) . . . . ?
C54 C55 C56 C51 -2.5(8) . . . . ?
C56 C51 C52 C53 -0.5(6) . . . . ?
C57 C58 C59 C60 173.5(8) . . . . ?
C57 C58 C63 C62 -173.2(9) . . . . ?
C57 C58A C59A C60A -178.1(18) . . . . ?
C57 C58A C63A C62A 175(2) . . . . ?
C58 C59 C60 C61 -3.9(15) . . . . ?
C58A C59A C60A C61A 8(4) . . . . ?
C59 C58 C63 C62 -2.7(16) . . . . ?
C59 C60 C61 C62 4.7(16) . . . . ?
C59A C58A C63A C62A 10(4) . . . . ?
C59A C60A C61A C62A 0(4) . . . . ?
C60 C61 C62 C63 -4.5(16) . . . . ?
C60A C61A C62A C63A -2(3) . . . . ?
C61 C62 C63 C58 3.6(15) . . . . ?
C61A C62A C63A C58A -3(3) . . . . ?
C63 C58 C59 C60 2.9(16) . . . . ?
C63A C58A C59A C60A -13(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
