# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_b170309f_0ma
_database_code_depnum_ccdc_archive 'CCDC 1542348'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_audit_creation_date             2017-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H30 N8 O16 Tb2'
_chemical_formula_sum            'C36 H30 N8 O16 Tb2'
_chemical_formula_weight         1148.54
_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 21/c '
_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                   9.173(2)
_cell_length_b                   14.015(4)
_cell_length_c                   15.954(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.572(8)
_cell_angle_gamma                90
_cell_volume                     1965.8(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    3.653
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1688 before and 0.1069 after correction.
The Ratio of minimum to maximum transmission is 0.5931.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34081
_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         27.504
_diffrn_reflns_theta_min         2.664
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3375
_reflns_number_total             4519
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.975
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.034
_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)+(0.0563P)²+0.4258P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b)
2.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C1AA(H1AA), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C13(H13),
 C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c)
;
_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 0.49288(3) 0.63162(2) 0.51752(2) 0.02470(11) Uani 1 1 d . . . . .
O1 O 0.5806(5) 0.6068(3) 0.6764(3) 0.0385(10) Uani 1 1 d . . . . .
O2 O 0.8187(5) 0.6065(4) 0.7530(3) 0.0585(13) Uani 1 1 d . . . . .
O3 O 0.7560(5) 0.6348(3) 0.6133(3) 0.0387(10) Uani 1 1 d . . . . .
O4 O 0.3145(5) 0.5989(3) 0.3670(3) 0.0420(10) Uani 1 1 d . . . . .
O5 O 0.1991(5) 0.7138(3) 0.2809(3) 0.0550(13) Uani 1 1 d . . . . .
O6 O 0.3173(5) 0.7424(3) 0.4177(3) 0.0431(10) Uani 1 1 d . . . . .
O7 O 0.3775(4) 0.4886(2) 0.5343(2) 0.0261(8) Uani 1 1 d . . . . .
O8 O 0.3807(5) 0.3081(3) 0.5894(3) 0.0349(9) Uani 1 1 d . . . . .
N1 N 0.5286(6) 0.8044(3) 0.5886(3) 0.0355(11) Uani 1 1 d . . . . .
N2 N 0.2851(5) 0.6822(3) 0.5751(3) 0.0328(11) Uani 1 1 d . . . . .
N3 N 0.7229(6) 0.6155(3) 0.6835(3) 0.0368(12) Uani 1 1 d . . . . .
N4 N 0.2738(6) 0.6847(4) 0.3526(3) 0.0396(12) Uani 1 1 d . . . . .
C0AA C 0.8797(9) 0.9140(5) 0.5669(5) 0.062(2) Uani 1 1 d . . . . .
H0AA H 0.9609 0.8985 0.5443 0.074 Uiso 1 1 calc R . . . .
C1AA C 0.7689(8) 0.8472(5) 0.5637(5) 0.0484(17) Uani 1 1 d . . . . .
H1AA H 0.7753 0.7865 0.5400 0.058 Uiso 1 1 calc R . . . .
C2AA C 0.6455(8) 0.8698(4) 0.5962(4) 0.0436(16) Uani 1 1 d . . . . .
C4 C 0.6439(9) 0.9618(4) 0.6358(4) 0.0490(19) Uani 1 1 d . . . . .
C5 C 0.7605(11) 1.0269(5) 0.6372(5) 0.063(2) Uani 1 1 d . . . . .
H5 H 0.7588 1.0873 0.6625 0.076 Uiso 1 1 calc R . . . .
C6 C 0.8749(11) 1.0052(5) 0.6031(5) 0.070(3) Uani 1 1 d . . . . .
H6 H 0.9507 1.0504 0.6035 0.083 Uiso 1 1 calc R . . . .
C7 C 0.5241(10) 0.9807(5) 0.6728(4) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.5227 1.0385 0.7024 0.065 Uiso 1 1 calc R . . . .
C8 C 0.4125(9) 0.9170(5) 0.6661(4) 0.0523(18) Uani 1 1 d . . . . .
H8 H 0.3327 0.9298 0.6906 0.063 Uiso 1 1 calc R . . . .
C9 C 0.4165(7) 0.8300(4) 0.6215(4) 0.0368(14) Uani 1 1 d . . . . .
C10 C 0.2870(7) 0.7635(4) 0.6097(4) 0.0383(14) Uani 1 1 d . . . . .
H10 H 0.2032 0.7825 0.6285 0.046 Uiso 1 1 calc R . . . .
C11 C 0.1452(7) 0.6247(4) 0.5551(4) 0.0388(14) Uani 1 1 d . . . . .
H11A H 0.1047 0.6180 0.4916 0.047 Uiso 1 1 calc R . . . .
H11B H 0.0690 0.6582 0.5764 0.047 Uiso 1 1 calc R . . . .
C12 C 0.1710(6) 0.5275(4) 0.5957(3) 0.0317(13) Uani 1 1 d . . . . .
C13 C 0.0773(7) 0.4980(5) 0.6458(4) 0.0428(16) Uani 1 1 d . . . . .
H13 H 0.0066 0.5412 0.6570 0.051 Uiso 1 1 calc R . . . .
C14 C 0.0858(7) 0.4082(5) 0.6788(4) 0.0459(16) Uani 1 1 d . . . . .
H14 H 0.0239 0.3909 0.7143 0.055 Uiso 1 1 calc R . . . .
C15 C 0.1852(7) 0.3413(5) 0.6608(4) 0.0383(14) Uani 1 1 d . . . . .
H15 H 0.1885 0.2783 0.6813 0.046 Uiso 1 1 calc R . . . .
C16 C 0.2785(6) 0.3711(4) 0.6117(4) 0.0309(13) Uani 1 1 d . . . . .
C17 C 0.2771(6) 0.4643(4) 0.5802(3) 0.0264(12) Uani 1 1 d . . . . .
C18 C 0.4049(8) 0.2176(4) 0.6347(5) 0.0510(18) Uani 1 1 d . . . . .
H18A H 0.4811 0.1813 0.6169 0.077 Uiso 1 1 calc GR . . . .
H18B H 0.3102 0.1820 0.6204 0.077 Uiso 1 1 calc GR . . . .
H18C H 0.4396 0.2287 0.6973 0.077 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb1 3.7393(10) 3_666 ?
Tb1 O1 2.456(4) . ?
Tb1 O3 2.461(4) . ?
Tb1 O4 2.532(4) . ?
Tb1 O6 2.466(4) . ?
Tb1 O7 2.344(3) 3_666 ?
Tb1 O7 2.317(3) . ?
Tb1 O8 2.469(4) 3_666 ?
Tb1 N1 2.655(5) . ?
Tb1 N2 2.445(4) . ?
Tb1 N3 2.885(5) . ?
Tb1 N4 2.915(5) . ?
O1 N3 1.284(7) . ?
O2 N3 1.210(6) . ?
O3 N3 1.270(7) . ?
O4 N4 1.261(7) . ?
O5 N4 1.225(6) . ?
O6 N4 1.286(7) . ?
O7 Tb1 2.344(3) 3_666 ?
O7 C17 1.374(6) . ?
O8 Tb1 2.469(4) 3_666 ?
O8 C16 1.405(7) . ?
O8 C18 1.445(7) . ?
N1 C2AA 1.389(8) . ?
N1 C9 1.330(8) . ?
N2 C10 1.264(7) . ?
N2 C11 1.471(7) . ?
C0AA H0AA 0.9400 . ?
C0AA C1AA 1.372(10) . ?
C0AA C6 1.409(10) . ?
C1AA H1AA 0.9400 . ?
C1AA C2AA 1.408(10) . ?
C2AA C4 1.438(8) . ?
C4 C5 1.401(11) . ?
C4 C7 1.413(11) . ?
C5 H5 0.9400 . ?
C5 C6 1.348(12) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C7 C8 1.339(10) . ?
C8 H8 0.9400 . ?
C8 C9 1.417(8) . ?
C9 C10 1.478(9) . ?
C10 H10 0.9400 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.497(8) . ?
C12 C13 1.394(8) . ?
C12 C17 1.389(8) . ?
C13 H13 0.9400 . ?
C13 C14 1.359(9) . ?
C14 H14 0.9400 . ?
C14 C15 1.394(9) . ?
C15 H15 0.9400 . ?
C15 C16 1.379(8) . ?
C16 C17 1.399(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 Tb1 89.98(10) . 3_666 ?
O1 Tb1 O3 52.22(14) . . ?
O1 Tb1 O4 152.39(15) . . ?
O1 Tb1 O6 135.83(13) . . ?
O1 Tb1 O8 132.94(14) . 3_666 ?
O1 Tb1 N1 73.97(14) . . ?
O1 Tb1 N3 26.27(14) . . ?
O1 Tb1 N4 154.99(14) . . ?
O3 Tb1 Tb1 92.33(9) . 3_666 ?
O3 Tb1 O4 147.76(14) . . ?
O3 Tb1 O6 137.21(14) . . ?
O3 Tb1 O8 81.47(14) . 3_666 ?
O3 Tb1 N1 74.85(14) . . ?
O3 Tb1 N3 25.96(14) . . ?
O3 Tb1 N4 148.99(14) . . ?
O4 Tb1 Tb1 73.76(10) . 3_666 ?
O4 Tb1 N1 122.54(14) . . ?
O4 Tb1 N3 164.06(14) . . ?
O4 Tb1 N4 25.55(15) . . ?
O6 Tb1 Tb1 124.68(10) . 3_666 ?
O6 Tb1 O4 51.32(13) . . ?
O6 Tb1 O8 71.77(14) . 3_666 ?
O6 Tb1 N1 71.32(14) . . ?
O6 Tb1 N3 144.50(13) . . ?
O6 Tb1 N4 25.97(14) . . ?
O7 Tb1 Tb1 36.91(8) . 3_666 ?
O7 Tb1 Tb1 36.41(8) 3_666 3_666 ?
O7 Tb1 O1 102.26(13) 3_666 . ?
O7 Tb1 O1 77.56(13) . . ?
O7 Tb1 O3 110.08(13) . . ?
O7 Tb1 O3 74.07(14) 3_666 . ?
O7 Tb1 O4 76.11(13) . . ?
O7 Tb1 O4 77.94(14) 3_666 . ?
O7 Tb1 O6 112.55(14) . . ?
O7 Tb1 O6 121.91(13) 3_666 . ?
O7 Tb1 O7 73.32(13) . 3_666 ?
O7 Tb1 O8 67.51(11) 3_666 3_666 ?
O7 Tb1 O8 134.08(12) . 3_666 ?
O7 Tb1 N1 142.48(14) 3_666 . ?
O7 Tb1 N1 138.14(14) . . ?
O7 Tb1 N2 150.31(14) 3_666 . ?
O7 Tb1 N2 77.10(14) . . ?
O7 Tb1 N3 87.44(13) 3_666 . ?
O7 Tb1 N3 93.74(14) . . ?
O7 Tb1 N4 98.85(14) 3_666 . ?
O7 Tb1 N4 96.02(14) . . ?
O8 Tb1 Tb1 101.02(9) 3_666 3_666 ?
O8 Tb1 O4 73.19(14) 3_666 . ?
O8 Tb1 N1 87.56(14) 3_666 . ?
O8 Tb1 N3 107.20(15) 3_666 . ?
O8 Tb1 N4 68.16(13) 3_666 . ?
N1 Tb1 Tb1 163.47(10) . 3_666 ?
N1 Tb1 N3 73.17(14) . . ?
N1 Tb1 N4 97.00(15) . . ?
N2 Tb1 Tb1 113.97(12) . 3_666 ?
N2 Tb1 O1 73.37(14) . . ?
N2 Tb1 O3 119.54(15) . . ?
N2 Tb1 O4 92.69(15) . . ?
N2 Tb1 O6 67.96(15) . . ?
N2 Tb1 O8 136.93(14) . 3_666 ?
N2 Tb1 N1 65.77(16) . . ?
N2 Tb1 N3 97.02(15) . . ?
N2 Tb1 N4 81.64(15) . . ?
N3 Tb1 Tb1 90.71(9) . 3_666 ?
N3 Tb1 N4 169.58(14) . . ?
N4 Tb1 Tb1 99.29(11) . 3_666 ?
N3 O1 Tb1 95.9(3) . . ?
N3 O3 Tb1 96.0(3) . . ?
N4 O4 Tb1 94.4(3) . . ?
N4 O6 Tb1 96.9(3) . . ?
Tb1 O7 Tb1 106.68(13) . 3_666 ?
C17 O7 Tb1 119.6(3) . 3_666 ?
C17 O7 Tb1 132.4(3) . . ?
C16 O8 Tb1 116.0(3) . 3_666 ?
C16 O8 C18 116.3(4) . . ?
C18 O8 Tb1 127.6(4) . 3_666 ?
C2AA N1 Tb1 129.6(4) . . ?
C9 N1 Tb1 113.5(4) . . ?
C9 N1 C2AA 116.9(5) . . ?
C10 N2 Tb1 120.6(4) . . ?
C10 N2 C11 119.5(5) . . ?
C11 N2 Tb1 119.0(3) . . ?
O1 N3 Tb1 57.9(3) . . ?
O2 N3 Tb1 178.5(4) . . ?
O2 N3 O1 121.7(5) . . ?
O2 N3 O3 122.5(5) . . ?
O3 N3 Tb1 58.0(3) . . ?
O3 N3 O1 115.8(5) . . ?
O4 N4 Tb1 60.0(3) . . ?
O4 N4 O6 116.5(5) . . ?
O5 N4 Tb1 170.7(4) . . ?
O5 N4 O4 123.0(5) . . ?
O5 N4 O6 120.5(5) . . ?
O6 N4 Tb1 57.1(3) . . ?
C1AA C0AA H0AA 119.2 . . ?
C1AA C0AA C6 121.6(8) . . ?
C6 C0AA H0AA 119.2 . . ?
C0AA C1AA H1AA 120.1 . . ?
C0AA C1AA C2AA 119.8(7) . . ?
C2AA C1AA H1AA 120.1 . . ?
N1 C2AA C1AA 120.0(6) . . ?
N1 C2AA C4 121.7(7) . . ?
C1AA C2AA C4 118.3(6) . . ?
C5 C4 C2AA 119.2(8) . . ?
C5 C4 C7 123.5(7) . . ?
C7 C4 C2AA 117.3(7) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(7) . . ?
C6 C5 H5 119.2 . . ?
C0AA C6 H6 120.3 . . ?
C5 C6 C0AA 119.4(7) . . ?
C5 C6 H6 120.3 . . ?
C4 C7 H7 119.7 . . ?
C8 C7 C4 120.7(6) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(7) . . ?
C9 C8 H8 120.5 . . ?
N1 C9 C8 124.2(6) . . ?
N1 C9 C10 117.6(5) . . ?
C8 C9 C10 118.1(6) . . ?
N2 C10 C9 122.4(5) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N2 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
N2 C11 C12 112.6(5) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C13 C12 C11 118.1(5) . . ?
C17 C12 C11 122.4(5) . . ?
C17 C12 C13 119.4(6) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(6) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.7(6) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.6(6) . . ?
C16 C15 H15 121.2 . . ?
C15 C16 O8 121.4(5) . . ?
C15 C16 C17 122.9(6) . . ?
C17 C16 O8 115.8(5) . . ?
O7 C17 C12 123.1(5) . . ?
O7 C17 C16 119.0(5) . . ?
C12 C17 C16 117.9(5) . . ?
O8 C18 H18A 109.5 . . ?
O8 C18 H18B 109.5 . . ?
O8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 N3 O2 -178.3(5) . . . . ?
Tb1 O1 N3 O3 2.3(5) . . . . ?
Tb1 O3 N3 O1 -2.2(5) . . . . ?
Tb1 O3 N3 O2 178.3(5) . . . . ?
Tb1 O4 N4 O5 169.7(5) . . . . ?
Tb1 O4 N4 O6 -9.1(5) . . . . ?
Tb1 O6 N4 O4 9.4(5) . . . . ?
Tb1 O6 N4 O5 -169.5(4) . . . . ?
Tb1 O7 C17 C12 30.5(8) . . . . ?
Tb1 O7 C17 C12 -164.7(4) 3_666 . . . ?
Tb1 O7 C17 C16 -151.0(4) . . . . ?
Tb1 O7 C17 C16 13.8(6) 3_666 . . . ?
Tb1 O8 C16 C15 170.7(4) 3_666 . . . ?
Tb1 O8 C16 C17 -8.6(6) 3_666 . . . ?
Tb1 N1 C2AA C1AA -0.5(8) . . . . ?
Tb1 N1 C2AA C4 178.8(4) . . . . ?
Tb1 N1 C9 C8 177.2(5) . . . . ?
Tb1 N1 C9 C10 -3.6(6) . . . . ?
Tb1 N2 C10 C9 -3.3(7) . . . . ?
Tb1 N2 C11 C12 65.8(6) . . . . ?
O8 C16 C17 O7 -2.8(7) . . . . ?
O8 C16 C17 C12 175.8(5) . . . . ?
N1 C2AA C4 C5 -176.4(6) . . . . ?
N1 C2AA C4 C7 4.6(9) . . . . ?
N1 C9 C10 N2 4.8(9) . . . . ?
N2 C11 C12 C13 127.9(6) . . . . ?
N2 C11 C12 C17 -56.6(7) . . . . ?
C0AA C1AA C2AA N1 176.3(6) . . . . ?
C0AA C1AA C2AA C4 -3.0(10) . . . . ?
C1AA C0AA C6 C5 1.4(12) . . . . ?
C1AA C2AA C4 C5 2.9(9) . . . . ?
C1AA C2AA C4 C7 -176.1(6) . . . . ?
C2AA N1 C9 C8 -2.5(9) . . . . ?
C2AA N1 C9 C10 176.7(5) . . . . ?
C2AA C4 C5 C6 -0.7(11) . . . . ?
C2AA C4 C7 C8 -3.8(10) . . . . ?
C4 C5 C6 C0AA -1.5(12) . . . . ?
C4 C7 C8 C9 0.2(10) . . . . ?
C5 C4 C7 C8 177.2(7) . . . . ?
C6 C0AA C1AA C2AA 0.9(11) . . . . ?
C7 C4 C5 C6 178.3(7) . . . . ?
C7 C8 C9 N1 3.2(10) . . . . ?
C7 C8 C9 C10 -176.0(6) . . . . ?
C8 C9 C10 N2 -175.9(6) . . . . ?
C9 N1 C2AA C1AA 179.3(6) . . . . ?
C9 N1 C2AA C4 -1.5(8) . . . . ?
C10 N2 C11 C12 -125.1(6) . . . . ?
C11 N2 C10 C9 -172.3(5) . . . . ?
C11 C12 C13 C14 174.7(6) . . . . ?
C11 C12 C17 O7 6.9(8) . . . . ?
C11 C12 C17 C16 -171.7(5) . . . . ?
C12 C13 C14 C15 -2.4(10) . . . . ?
C13 C12 C17 O7 -177.6(5) . . . . ?
C13 C12 C17 C16 3.9(8) . . . . ?
C13 C14 C15 C16 2.8(9) . . . . ?
C14 C15 C16 O8 -179.1(5) . . . . ?
C14 C15 C16 C17 0.2(9) . . . . ?
C15 C16 C17 O7 177.9(5) . . . . ?
C15 C16 C17 C12 -3.5(8) . . . . ?
C17 C12 C13 C14 -1.0(9) . . . . ?
C18 O8 C16 C15 -12.2(8) . . . . ?
C18 O8 C16 C17 168.5(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_t
_database_code_depnum_ccdc_archive 'CCDC 1542362'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_audit_creation_date             2018-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Ho2 N8 O16'
_chemical_formula_sum            'C36 H30 Ho2 N8 O16'
_chemical_formula_weight         1160.54
_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'
Ho Ho -0.2175 4.6783 '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 21/c '
_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                   9.1835(6)
_cell_length_b                   13.8511(9)
_cell_length_c                   15.9250(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.826(2)
_cell_angle_gamma                90
_cell_volume                     1948.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.426
_exptl_absorpt_coefficient_mu    4.116
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1554 before and 0.0941 after correction. The Ratio of minimum to maximum transmission is 0.6875. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24560
_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         27.499
_diffrn_reflns_theta_min         2.734
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3565
_reflns_number_total             4476
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4476
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.069
_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)+(0.0137P)²+1.2899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0472
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O4, N3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 O7, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 O3, N3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_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
Ho1 Ho 0.49352(2) 0.36824(2) 0.51817(2) 0.02433(5) Uani 1 1 d . . . . .
O1 O 0.3802(3) 0.69393(15) 0.58687(15) 0.0360(6) Uani 1 1 d . . . . .
O2 O 0.3799(2) 0.51119(13) 0.53470(13) 0.0246(5) Uani 1 1 d . . . . .
O3 O 0.3191(3) 0.40012(16) 0.36973(15) 0.0411(6) Uani 1 1 d . U . . .
O4 O 0.3223(3) 0.25631(17) 0.42072(15) 0.0430(6) Uani 1 1 d . U . . .
O5 O 0.2052(3) 0.28339(19) 0.28473(16) 0.0505(7) Uani 1 1 d . . . . .
O6 O 0.5779(3) 0.39381(16) 0.67476(14) 0.0359(5) Uani 1 1 d . . . . .
O7 O 0.7531(3) 0.36754(16) 0.61056(15) 0.0363(5) Uani 1 1 d . U . . .
O8 O 0.8144(3) 0.3960(2) 0.75031(16) 0.0538(7) Uani 1 1 d . . . . .
N1 N 0.5348(3) 0.19563(18) 0.59013(18) 0.0351(7) Uani 1 1 d . . . . .
N2 N 0.2886(3) 0.31674(19) 0.57579(17) 0.0326(6) Uani 1 1 d . . . . .
N3 N 0.2789(3) 0.3127(2) 0.35573(19) 0.0356(6) Uani 1 1 d . U . . .
N4 N 0.7187(3) 0.38611(18) 0.68108(19) 0.0353(7) Uani 1 1 d . U . . .
C1 C 0.7758(5) 0.1551(3) 0.5647(3) 0.0494(10) Uani 1 1 d . . . . .
H1 H 0.7806 0.2159 0.5407 0.059 Uiso 1 1 calc R . . . .
C2 C 0.8895(5) 0.0893(3) 0.5680(3) 0.0599(12) Uani 1 1 d . . . . .
H2 H 0.9697 0.1059 0.5457 0.072 Uiso 1 1 calc R . . . .
C3 C 0.8858(6) -0.0030(3) 0.6047(3) 0.0684(14) Uani 1 1 d . . . . .
H3 H 0.9610 -0.0478 0.6044 0.082 Uiso 1 1 calc R . . . .
C4 C 0.7726(6) -0.0260(3) 0.6404(3) 0.0654(14) Uani 1 1 d . . . . .
H4 H 0.7734 -0.0859 0.6669 0.078 Uiso 1 1 calc R . . . .
C5 C 0.6526(5) 0.0393(3) 0.6383(2) 0.0497(11) Uani 1 1 d . . . . .
C6 C 0.6514(4) 0.1315(2) 0.5976(2) 0.0409(9) Uani 1 1 d . . . . .
C7 C 0.4242(4) 0.1696(2) 0.6244(2) 0.0398(9) Uani 1 1 d . . . . .
C8 C 0.4220(5) 0.0828(3) 0.6699(2) 0.0515(11) Uani 1 1 d . . . . .
H8 H 0.3434 0.0697 0.6948 0.062 Uiso 1 1 calc R . . . .
C9 C 0.5344(6) 0.0192(3) 0.6770(3) 0.0571(12) Uani 1 1 d . . . . .
H9 H 0.5349 -0.0382 0.7074 0.068 Uiso 1 1 calc R . . . .
C10 C 0.2932(4) 0.2350(3) 0.6118(2) 0.0405(9) Uani 1 1 d . . . . .
H10 H 0.2110 0.2154 0.6311 0.049 Uiso 1 1 calc R . . . .
C11 C 0.1488(4) 0.3735(2) 0.5560(2) 0.0397(8) Uani 1 1 d . . . . .
H11A H 0.0742 0.3396 0.5778 0.048 Uiso 1 1 calc R . . . .
H11B H 0.1092 0.3792 0.4931 0.048 Uiso 1 1 calc R . . . .
C12 C 0.1710(4) 0.4723(2) 0.5950(2) 0.0332(8) Uani 1 1 d . . . . .
C13 C 0.2790(4) 0.5365(2) 0.57916(19) 0.0270(7) Uani 1 1 d . . . . .
C14 C 0.2780(4) 0.6308(2) 0.6101(2) 0.0303(7) Uani 1 1 d . . . . .
C15 C 0.1817(4) 0.6607(3) 0.6586(2) 0.0403(9) Uani 1 1 d . . . . .
H15 H 0.1845 0.7240 0.6785 0.048 Uiso 1 1 calc R . . . .
C16 C 0.0824(4) 0.5953(3) 0.6766(2) 0.0485(10) Uani 1 1 d . . . . .
H16 H 0.0194 0.6135 0.7107 0.058 Uiso 1 1 calc R . . . .
C17 C 0.0756(4) 0.5032(3) 0.6446(2) 0.0438(10) Uani 1 1 d . . . . .
H17 H 0.0058 0.4602 0.6561 0.053 Uiso 1 1 calc R . . . .
C18 C 0.4034(5) 0.7860(3) 0.6316(3) 0.0534(11) Uani 1 1 d . . . . .
H18A H 0.4419 0.7754 0.6933 0.080 Uiso 1 1 calc GR . . . .
H18B H 0.3089 0.8199 0.6200 0.080 Uiso 1 1 calc GR . . . .
H18C H 0.4747 0.8236 0.6113 0.080 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 Ho1 3.7026(4) 3_666 ?
Ho1 O1 2.438(2) 3_666 ?
Ho1 O2 2.3203(19) 3_666 ?
Ho1 O2 2.2866(19) . ?
Ho1 O3 2.507(2) . ?
Ho1 O4 2.440(2) . ?
Ho1 O6 2.427(2) . ?
Ho1 O7 2.436(2) . ?
Ho1 N1 2.634(3) . ?
Ho1 N2 2.415(3) . ?
Ho1 N3 2.896(3) . ?
Ho1 N4 2.854(3) . ?
O1 Ho1 2.438(2) 3_666 ?
O1 C14 1.405(4) . ?
O1 C18 1.448(4) . ?
O2 Ho1 2.3204(19) 3_666 ?
O2 C13 1.356(4) . ?
O3 N3 1.267(3) . ?
O4 N3 1.271(4) . ?
O5 N3 1.218(3) . ?
O6 N4 1.274(4) . ?
O7 N4 1.273(3) . ?
O8 N4 1.216(3) . ?
N1 C6 1.371(4) . ?
N1 C7 1.328(4) . ?
N2 C10 1.264(4) . ?
N2 C11 1.465(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(5) . ?
C1 C6 1.418(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.410(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.420(6) . ?
C5 C6 1.431(5) . ?
C5 C9 1.415(6) . ?
C7 C8 1.408(5) . ?
C7 C10 1.475(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.338(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.494(5) . ?
C12 C13 1.405(4) . ?
C12 C17 1.397(5) . ?
C13 C14 1.396(4) . ?
C14 C15 1.387(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(5) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 Ho1 101.50(5) 3_666 3_666 ?
O1 Ho1 O3 73.52(8) 3_666 . ?
O1 Ho1 O4 71.55(8) 3_666 . ?
O1 Ho1 N1 86.49(8) 3_666 . ?
O1 Ho1 N3 68.18(8) 3_666 . ?
O1 Ho1 N4 106.99(8) 3_666 . ?
O2 Ho1 Ho1 36.83(5) . 3_666 ?
O2 Ho1 Ho1 36.21(5) 3_666 3_666 ?
O2 Ho1 O1 134.62(7) . 3_666 ?
O2 Ho1 O1 68.04(7) 3_666 3_666 ?
O2 Ho1 O2 73.03(8) . 3_666 ?
O2 Ho1 O3 77.62(8) 3_666 . ?
O2 Ho1 O3 76.21(7) . . ?
O2 Ho1 O4 112.85(8) . . ?
O2 Ho1 O4 121.75(8) 3_666 . ?
O2 Ho1 O6 77.48(8) . . ?
O2 Ho1 O6 102.52(7) 3_666 . ?
O2 Ho1 O7 109.64(7) . . ?
O2 Ho1 O7 73.59(7) 3_666 . ?
O2 Ho1 N1 138.77(8) . . ?
O2 Ho1 N1 141.65(8) 3_666 . ?
O2 Ho1 N2 150.45(8) 3_666 . ?
O2 Ho1 N2 77.57(8) . . ?
O2 Ho1 N3 98.82(8) 3_666 . ?
O2 Ho1 N3 96.43(8) . . ?
O2 Ho1 N4 87.53(7) 3_666 . ?
O2 Ho1 N4 93.48(8) . . ?
O3 Ho1 Ho1 73.65(5) . 3_666 ?
O3 Ho1 N1 123.33(8) . . ?
O3 Ho1 N3 25.87(7) . . ?
O3 Ho1 N4 163.83(7) . . ?
O4 Ho1 Ho1 124.72(6) . 3_666 ?
O4 Ho1 O3 51.46(8) . . ?
O4 Ho1 N1 72.02(8) . . ?
O4 Ho1 N3 25.79(7) . . ?
O4 Ho1 N4 144.58(7) . . ?
O6 Ho1 Ho1 90.11(5) . 3_666 ?
O6 Ho1 O1 132.72(8) . 3_666 ?
O6 Ho1 O3 152.38(8) . . ?
O6 Ho1 O4 135.73(8) . . ?
O6 Ho1 O7 52.73(8) . . ?
O6 Ho1 N1 73.60(8) . . ?
O6 Ho1 N3 154.87(8) . . ?
O6 Ho1 N4 26.37(8) . . ?
O7 Ho1 Ho1 91.75(5) . 3_666 ?
O7 Ho1 O1 80.96(8) . 3_666 ?
O7 Ho1 O3 147.01(8) . . ?
O7 Ho1 O4 137.42(8) . . ?
O7 Ho1 N1 74.48(8) . . ?
O7 Ho1 N3 148.64(8) . . ?
O7 Ho1 N4 26.36(8) . . ?
N1 Ho1 Ho1 162.93(6) . 3_666 ?
N1 Ho1 N3 97.46(8) . . ?
N1 Ho1 N4 72.57(8) . . ?
N2 Ho1 Ho1 114.34(7) . 3_666 ?
N2 Ho1 O1 136.22(8) . 3_666 ?
N2 Ho1 O3 92.67(9) . . ?
N2 Ho1 O4 67.68(9) . . ?
N2 Ho1 O6 73.51(8) . . ?
N2 Ho1 O7 120.31(8) . . ?
N2 Ho1 N1 66.50(9) . . ?
N2 Ho1 N3 81.38(8) . . ?
N2 Ho1 N4 97.28(9) . . ?
N3 Ho1 Ho1 99.51(6) . 3_666 ?
N4 Ho1 Ho1 90.60(5) . 3_666 ?
N4 Ho1 N3 169.45(8) . . ?
C14 O1 Ho1 115.96(17) . 3_666 ?
C14 O1 C18 115.9(3) . . ?
C18 O1 Ho1 128.0(2) . 3_666 ?
Ho1 O2 Ho1 106.97(8) . 3_666 ?
C13 O2 Ho1 133.00(18) . . ?
C13 O2 Ho1 118.98(18) . 3_666 ?
N3 O3 Ho1 94.47(18) . . ?
N3 O4 Ho1 97.58(18) . . ?
N4 O6 Ho1 95.84(18) . . ?
N4 O7 Ho1 95.46(18) . . ?
C6 N1 Ho1 130.0(2) . . ?
C7 N1 Ho1 112.9(2) . . ?
C7 N1 C6 117.1(3) . . ?
C10 N2 Ho1 120.2(2) . . ?
C10 N2 C11 119.8(3) . . ?
C11 N2 Ho1 119.16(19) . . ?
O3 N3 Ho1 59.66(15) . . ?
O3 N3 O4 115.6(3) . . ?
O4 N3 Ho1 56.64(15) . . ?
O5 N3 Ho1 171.2(2) . . ?
O5 N3 O3 122.9(3) . . ?
O5 N3 O4 121.5(3) . . ?
O6 N4 Ho1 57.79(15) . . ?
O7 N4 Ho1 58.18(15) . . ?
O7 N4 O6 115.9(3) . . ?
O8 N4 Ho1 178.5(2) . . ?
O8 N4 O6 121.9(3) . . ?
O8 N4 O7 122.1(3) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.8(4) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(5) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 119.3(4) . . ?
C9 C5 C4 123.2(4) . . ?
C9 C5 C6 117.5(4) . . ?
N1 C6 C1 120.5(3) . . ?
N1 C6 C5 121.8(4) . . ?
C1 C6 C5 117.8(4) . . ?
N1 C7 C8 124.3(4) . . ?
N1 C7 C10 117.7(3) . . ?
C8 C7 C10 118.0(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 120.4 . . ?
C5 C9 H9 120.0 . . ?
C8 C9 C5 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
N2 C10 C7 122.5(3) . . ?
N2 C10 H10 118.8 . . ?
C7 C10 H10 118.8 . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
N2 C11 C12 113.0(3) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C13 C12 C11 121.9(3) . . ?
C17 C12 C11 118.7(3) . . ?
C17 C12 C13 119.3(3) . . ?
O2 C13 C12 123.1(3) . . ?
O2 C13 C14 119.8(3) . . ?
C14 C13 C12 117.1(3) . . ?
C13 C14 O1 114.8(3) . . ?
C15 C14 O1 122.2(3) . . ?
C15 C14 C13 122.9(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.2 . . ?
C16 C17 C12 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O1 C14 C13 8.7(3) 3_666 . . . ?
Ho1 O1 C14 C15 -170.2(3) 3_666 . . . ?
Ho1 O2 C13 C12 -29.6(4) . . . . ?
Ho1 O2 C13 C12 163.9(2) 3_666 . . . ?
Ho1 O2 C13 C14 -14.9(4) 3_666 . . . ?
Ho1 O2 C13 C14 151.6(2) . . . . ?
Ho1 O3 N3 O4 9.1(3) . . . . ?
Ho1 O3 N3 O5 -170.1(3) . . . . ?
Ho1 O4 N3 O3 -9.4(3) . . . . ?
Ho1 O4 N3 O5 169.8(3) . . . . ?
Ho1 O6 N4 O7 -1.7(2) . . . . ?
Ho1 O6 N4 O8 178.2(3) . . . . ?
Ho1 O7 N4 O6 1.7(2) . . . . ?
Ho1 O7 N4 O8 -178.2(3) . . . . ?
Ho1 N1 C6 C1 1.0(5) . . . . ?
Ho1 N1 C6 C5 -179.0(2) . . . . ?
Ho1 N1 C7 C8 -177.2(3) . . . . ?
Ho1 N1 C7 C10 4.5(4) . . . . ?
Ho1 N2 C10 C7 3.0(4) . . . . ?
Ho1 N2 C11 C12 -65.4(3) . . . . ?
O1 C14 C15 C16 178.3(3) . . . . ?
O2 C13 C14 O1 3.5(4) . . . . ?
O2 C13 C14 C15 -177.7(3) . . . . ?
N1 C7 C8 C9 -2.8(6) . . . . ?
N1 C7 C10 N2 -5.4(5) . . . . ?
N2 C11 C12 C13 55.0(4) . . . . ?
N2 C11 C12 C17 -128.5(3) . . . . ?
C1 C2 C3 C4 -2.7(7) . . . . ?
C2 C1 C6 N1 -176.7(3) . . . . ?
C2 C1 C6 C5 3.3(5) . . . . ?
C2 C3 C4 C5 2.9(7) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C3 C4 C5 C9 -178.1(4) . . . . ?
C4 C5 C6 N1 177.0(3) . . . . ?
C4 C5 C6 C1 -3.0(5) . . . . ?
C4 C5 C9 C8 -177.7(4) . . . . ?
C6 N1 C7 C8 2.2(5) . . . . ?
C6 N1 C7 C10 -176.1(3) . . . . ?
C6 C1 C2 C3 -0.5(6) . . . . ?
C6 C5 C9 C8 4.2(6) . . . . ?
C7 N1 C6 C1 -178.3(3) . . . . ?
C7 N1 C6 C5 1.7(5) . . . . ?
C7 C8 C9 C5 -0.6(6) . . . . ?
C8 C7 C10 N2 176.2(3) . . . . ?
C9 C5 C6 N1 -4.9(5) . . . . ?
C9 C5 C6 C1 175.1(3) . . . . ?
C10 N2 C11 C12 124.6(3) . . . . ?
C10 C7 C8 C9 175.4(3) . . . . ?
C11 N2 C10 C7 172.9(3) . . . . ?
C11 C12 C13 O2 -6.3(5) . . . . ?
C11 C12 C13 C14 172.5(3) . . . . ?
C11 C12 C17 C16 -175.0(3) . . . . ?
C12 C13 C14 O1 -175.3(3) . . . . ?
C12 C13 C14 C15 3.5(5) . . . . ?
C13 C12 C17 C16 1.5(5) . . . . ?
C13 C14 C15 C16 -0.4(5) . . . . ?
C14 C15 C16 C17 -2.2(5) . . . . ?
C15 C16 C17 C12 1.7(6) . . . . ?
C17 C12 C13 O2 177.3(3) . . . . ?
C17 C12 C13 C14 -3.9(5) . . . . ?
C18 O1 C14 C13 -168.3(3) . . . . ?
C18 O1 C14 C15 12.9(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_g171008c
_database_code_depnum_ccdc_archive 'CCDC 1583644'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_audit_creation_date             2017-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Er2 N8 O16'
_chemical_formula_sum            'C36 H30 Er2 N8 O16'
_chemical_formula_weight         1165.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Er'
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 21/c '
_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                   9.3218(5)
_cell_length_b                   13.8104(7)
_cell_length_c                   15.8272(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.427(6)
_cell_angle_gamma                90
_cell_volume                     1964.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2981
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      23.9370
_cell_measurement_theta_min      3.2210
_shelx_estimated_absorpt_T_max   0.671
_shelx_estimated_absorpt_T_min   0.449
_exptl_absorpt_coefficient_mu    4.329
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10142
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.950
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   50.00   76.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2428  178.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   10.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1803  -37.0000  -90.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   24.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1803  -99.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  4 omega  -29.00   -2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1803  -57.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega  -61.00   48.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1803   19.0000  -60.0000 109
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0358818000
_diffrn_orient_matrix_UB_12      0.0064385000
_diffrn_orient_matrix_UB_13      -0.0451066000
_diffrn_orient_matrix_UB_21      0.0100575000
_diffrn_orient_matrix_UB_22      -0.0498637000
_diffrn_orient_matrix_UB_23      -0.0075700000
_diffrn_orient_matrix_UB_31      -0.0696022000
_diffrn_orient_matrix_UB_32      -0.0105575000
_diffrn_orient_matrix_UB_33      0.0081687000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2433
_reflns_number_total             3446
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      0.963
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.49679(3) 0.63195(2) 0.51786(2) 0.04393(10) Uani 1 1 d . . . . .
O1 O 0.3320(5) 0.7455(3) 0.4210(3) 0.0711(13) Uani 1 1 d . . . . .
O2 O 0.2079(5) 0.7166(4) 0.2855(3) 0.0808(15) Uani 1 1 d . . . . .
O3 O 0.3232(4) 0.6015(3) 0.3708(3) 0.0624(12) Uani 1 1 d . . . . .
O4 O 0.7500(4) 0.6297(3) 0.6081(3) 0.0572(11) Uani 1 1 d . . . . .
O5 O 0.8123(5) 0.6020(4) 0.7489(3) 0.0822(16) Uani 1 1 d . . . . .
O6 O 0.5784(4) 0.6071(3) 0.6742(2) 0.0604(12) Uani 1 1 d . . . . .
O7 O 0.3833(4) 0.4910(3) 0.5352(2) 0.0427(10) Uani 1 1 d . . . . .
O8 O 0.3768(4) 0.3081(3) 0.5872(3) 0.0594(12) Uani 1 1 d . . . . .
N1 N 0.5421(6) 0.8037(4) 0.5897(3) 0.0604(14) Uani 1 1 d . . . . .
N2 N 0.2962(6) 0.6852(4) 0.5755(3) 0.0578(15) Uani 1 1 d . . . . .
N3 N 0.2844(6) 0.6898(5) 0.3565(4) 0.0580(15) Uani 1 1 d . . . . .
N4 N 0.7171(6) 0.6129(4) 0.6797(4) 0.0608(15) Uani 1 1 d . . . . .
C1 C 0.7819(8) 0.8414(5) 0.5641(4) 0.078(2) Uani 1 1 d . . . . .
H1 H 0.7845 0.7808 0.5390 0.093 Uiso 1 1 calc R . . . .
C2 C 0.8977(10) 0.9062(7) 0.5689(5) 0.104(3) Uani 1 1 d . . . . .
H2 H 0.9784 0.8875 0.5486 0.125 Uiso 1 1 calc R . . . .
C3 C 0.8953(13) 0.9989(8) 0.6038(7) 0.119(4) Uani 1 1 d . . . . .
H3 H 0.9700 1.0430 0.6026 0.143 Uiso 1 1 calc R . . . .
C4 C 0.7858(14) 1.0237(7) 0.6387(6) 0.122(4) Uani 1 1 d . . . . .
H4 H 0.7885 1.0843 0.6647 0.146 Uiso 1 1 calc R . . . .
C5 C 0.6629(11) 0.9598(6) 0.6377(5) 0.088(2) Uani 1 1 d . . . . .
C6 C 0.6582(9) 0.8673(6) 0.5973(4) 0.072(2) Uani 1 1 d . . . . .
C7 C 0.4350(9) 0.8333(5) 0.6246(4) 0.069(2) Uani 1 1 d . . . . .
C8 C 0.4355(10) 0.9207(6) 0.6685(5) 0.088(3) Uani 1 1 d . . . . .
H8 H 0.3584 0.9355 0.6933 0.106 Uiso 1 1 calc R . . . .
C9 C 0.5459(13) 0.9822(6) 0.6746(5) 0.105(3) Uani 1 1 d . . . . .
H9 H 0.5461 1.0409 0.7036 0.126 Uiso 1 1 calc R . . . .
C10 C 0.3036(8) 0.7683(6) 0.6114(4) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.2226 0.7894 0.6303 0.086 Uiso 1 1 calc R . . . .
C11 C 0.1573(6) 0.6302(5) 0.5565(4) 0.069(2) Uani 1 1 d . . . . .
H11A H 0.1172 0.6257 0.4934 0.082 Uiso 1 1 calc R . . . .
H11B H 0.0858 0.6651 0.5796 0.082 Uiso 1 1 calc R . . . .
C12 C 0.1751(6) 0.5309(5) 0.5939(4) 0.0563(18) Uani 1 1 d . . . . .
C13 C 0.0764(6) 0.5015(7) 0.6419(5) 0.078(2) Uani 1 1 d . . . . .
H13 H 0.0087 0.5455 0.6535 0.093 Uiso 1 1 calc R . . . .
C14 C 0.0791(8) 0.4086(7) 0.6716(5) 0.087(3) Uani 1 1 d . . . . .
H14 H 0.0135 0.3904 0.7040 0.104 Uiso 1 1 calc R . . . .
C15 C 0.1768(7) 0.3412(6) 0.6547(4) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.1764 0.2774 0.6735 0.084 Uiso 1 1 calc R . . . .
C16 C 0.2753(6) 0.3719(5) 0.6091(4) 0.0524(16) Uani 1 1 d . . . . .
C17 C 0.2789(6) 0.4660(5) 0.5793(4) 0.0470(16) Uani 1 1 d . . . . .
C18 C 0.3978(8) 0.2162(5) 0.6326(5) 0.094(3) Uani 1 1 d . . . . .
H18A H 0.4649 0.1768 0.6107 0.141 Uiso 1 1 calc GR . . . .
H18B H 0.3038 0.1837 0.6230 0.141 Uiso 1 1 calc GR . . . .
H18C H 0.4388 0.2270 0.6942 0.141 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 Er1 3.6911(6) 3_666 ?
Er1 O1 2.432(4) . ?
Er1 O3 2.492(4) . ?
Er1 O4 2.413(4) . ?
Er1 O6 2.412(4) . ?
Er1 O7 2.266(3) . ?
Er1 O7 2.311(3) 3_666 ?
Er1 O8 2.426(3) 3_666 ?
Er1 N1 2.615(5) . ?
Er1 N2 2.404(4) . ?
Er1 N3 2.896(6) . ?
Er1 N4 2.838(6) . ?
O1 N3 1.260(6) . ?
O2 N3 1.218(6) . ?
O3 N3 1.275(6) . ?
O4 N4 1.272(5) . ?
O5 N4 1.221(6) . ?
O6 N4 1.275(6) . ?
O7 Er1 2.311(3) 3_666 ?
O7 C17 1.384(5) . ?
O8 Er1 2.426(3) 3_666 ?
O8 C16 1.402(7) . ?
O8 C18 1.445(7) . ?
N1 C6 1.375(8) . ?
N1 C7 1.327(7) . ?
N2 C10 1.273(8) . ?
N2 C11 1.462(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(9) . ?
C1 C6 1.434(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.328(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.443(11) . ?
C5 C6 1.423(10) . ?
C5 C9 1.403(10) . ?
C7 C8 1.392(9) . ?
C7 C10 1.488(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.318(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.486(8) . ?
C12 C13 1.399(8) . ?
C12 C17 1.383(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.364(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(7) . ?
C16 C17 1.386(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 Er1 124.98(12) . 3_666 ?
O1 Er1 O3 51.36(15) . . ?
O1 Er1 N1 72.02(16) . . ?
O1 Er1 N3 25.49(14) . . ?
O1 Er1 N4 144.39(15) . . ?
O3 Er1 Er1 73.94(11) . 3_666 ?
O3 Er1 N1 123.28(15) . . ?
O3 Er1 N3 26.02(14) . . ?
O3 Er1 N4 164.15(14) . . ?
O4 Er1 Er1 91.44(10) . 3_666 ?
O4 Er1 O1 137.37(15) . . ?
O4 Er1 O3 147.26(13) . . ?
O4 Er1 O8 80.38(14) . 3_666 ?
O4 Er1 N1 74.61(15) . . ?
O4 Er1 N3 149.00(14) . . ?
O4 Er1 N4 26.49(11) . . ?
O6 Er1 Er1 90.16(10) . 3_666 ?
O6 Er1 O1 135.45(14) . . ?
O6 Er1 O3 152.05(14) . . ?
O6 Er1 O4 53.05(12) . . ?
O6 Er1 O8 132.36(14) . 3_666 ?
O6 Er1 N1 73.32(15) . . ?
O6 Er1 N3 154.00(13) . . ?
O6 Er1 N4 26.57(12) . . ?
O7 Er1 Er1 36.66(8) . 3_666 ?
O7 Er1 Er1 35.85(8) 3_666 3_666 ?
O7 Er1 O1 113.16(15) . . ?
O7 Er1 O1 122.00(14) 3_666 . ?
O7 Er1 O3 76.13(13) . . ?
O7 Er1 O3 78.06(13) 3_666 . ?
O7 Er1 O4 73.40(13) 3_666 . ?
O7 Er1 O4 109.40(13) . . ?
O7 Er1 O6 102.54(12) 3_666 . ?
O7 Er1 O6 77.47(14) . . ?
O7 Er1 O7 72.51(12) . 3_666 ?
O7 Er1 O8 134.75(13) . 3_666 ?
O7 Er1 O8 68.38(13) 3_666 3_666 ?
O7 Er1 N1 138.81(15) . . ?
O7 Er1 N1 141.89(15) 3_666 . ?
O7 Er1 N2 77.37(16) . . ?
O7 Er1 N2 149.69(17) 3_666 . ?
O7 Er1 N3 99.53(15) 3_666 . ?
O7 Er1 N3 96.45(15) . . ?
O7 Er1 N4 93.44(14) . . ?
O7 Er1 N4 87.49(13) 3_666 . ?
O8 Er1 Er1 101.63(10) 3_666 3_666 ?
O8 Er1 O1 71.82(14) 3_666 . ?
O8 Er1 O3 74.37(13) 3_666 . ?
O8 Er1 N1 86.37(16) 3_666 . ?
O8 Er1 N3 69.15(13) 3_666 . ?
O8 Er1 N4 106.48(15) 3_666 . ?
N1 Er1 Er1 162.67(11) . 3_666 ?
N1 Er1 N3 97.26(17) . . ?
N1 Er1 N4 72.37(15) . . ?
N2 Er1 Er1 113.97(14) . 3_666 ?
N2 Er1 O1 67.52(15) . . ?
N2 Er1 O3 91.65(16) . . ?
N2 Er1 O4 121.09(16) . . ?
N2 Er1 O6 73.68(15) . . ?
N2 Er1 O8 136.44(16) . 3_666 ?
N2 Er1 N1 67.01(19) . . ?
N2 Er1 N3 80.33(15) . . ?
N2 Er1 N4 97.75(16) . . ?
N3 Er1 Er1 99.95(13) . 3_666 ?
N4 Er1 Er1 90.54(10) . 3_666 ?
N4 Er1 N3 169.23(17) . . ?
N3 O1 Er1 98.3(4) . . ?
N3 O3 Er1 95.0(4) . . ?
N4 O4 Er1 95.7(3) . . ?
N4 O6 Er1 95.7(3) . . ?
Er1 O7 Er1 107.49(11) . 3_666 ?
C17 O7 Er1 133.6(3) . . ?
C17 O7 Er1 118.2(3) . 3_666 ?
C16 O8 Er1 115.9(3) . 3_666 ?
C16 O8 C18 116.2(5) . . ?
C18 O8 Er1 127.9(4) . 3_666 ?
C6 N1 Er1 130.6(4) . . ?
C7 N1 Er1 114.1(5) . . ?
C7 N1 C6 115.3(6) . . ?
C10 N2 Er1 119.3(5) . . ?
C10 N2 C11 120.0(5) . . ?
C11 N2 Er1 119.9(4) . . ?
O1 N3 Er1 56.2(3) . . ?
O1 N3 O3 114.7(6) . . ?
O2 N3 Er1 173.2(4) . . ?
O2 N3 O1 123.8(6) . . ?
O2 N3 O3 121.5(7) . . ?
O3 N3 Er1 59.0(3) . . ?
O4 N4 Er1 57.8(3) . . ?
O4 N4 O6 115.5(5) . . ?
O5 N4 Er1 178.2(4) . . ?
O5 N4 O4 122.1(6) . . ?
O5 N4 O6 122.4(5) . . ?
O6 N4 Er1 57.7(3) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.5(8) . . ?
C6 C1 H1 119.7 . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.2(9) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(11) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.2(11) . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 118.9(9) . . ?
C9 C5 C4 124.3(10) . . ?
C9 C5 C6 116.8(9) . . ?
N1 C6 C1 119.9(7) . . ?
N1 C6 C5 122.9(7) . . ?
C5 C6 C1 117.2(8) . . ?
N1 C7 C8 124.9(8) . . ?
N1 C7 C10 116.0(6) . . ?
C8 C7 C10 119.1(7) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(8) . . ?
C9 C8 H8 120.2 . . ?
C5 C9 H9 119.8 . . ?
C8 C9 C5 120.3(9) . . ?
C8 C9 H9 119.8 . . ?
N2 C10 C7 123.4(6) . . ?
N2 C10 H10 118.3 . . ?
C7 C10 H10 118.3 . . ?
N2 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
N2 C11 C12 113.5(5) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C13 C12 C11 117.7(6) . . ?
C17 C12 C11 122.7(5) . . ?
C17 C12 C13 119.6(7) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(7) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(7) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 121.3 . . ?
C16 C15 C14 117.5(7) . . ?
C16 C15 H15 121.3 . . ?
C15 C16 O8 121.5(6) . . ?
C15 C16 C17 123.2(6) . . ?
C17 C16 O8 115.3(5) . . ?
O7 C17 C16 119.3(5) . . ?
C12 C17 O7 122.7(6) . . ?
C12 C17 C16 118.0(5) . . ?
O8 C18 H18A 109.5 . . ?
O8 C18 H18B 109.5 . . ?
O8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 N3 O2 -171.8(5) . . . . ?
Er1 O1 N3 O3 7.9(5) . . . . ?
Er1 O3 N3 O1 -7.7(5) . . . . ?
Er1 O3 N3 O2 172.0(5) . . . . ?
Er1 O4 N4 O5 177.9(5) . . . . ?
Er1 O4 N4 O6 -1.3(5) . . . . ?
Er1 O6 N4 O4 1.3(5) . . . . ?
Er1 O6 N4 O5 -177.9(5) . . . . ?
Er1 O7 C17 C12 -163.1(4) 3_666 . . . ?
Er1 O7 C17 C12 28.1(8) . . . . ?
Er1 O7 C17 C16 -153.1(4) . . . . ?
Er1 O7 C17 C16 15.8(7) 3_666 . . . ?
Er1 O8 C16 C15 167.8(4) 3_666 . . . ?
Er1 O8 C16 C17 -10.4(6) 3_666 . . . ?
Er1 N1 C6 C1 -1.4(9) . . . . ?
Er1 N1 C6 C5 178.7(5) . . . . ?
Er1 N1 C7 C8 178.2(6) . . . . ?
Er1 N1 C7 C10 -4.4(7) . . . . ?
Er1 N2 C10 C7 -3.7(9) . . . . ?
Er1 N2 C11 C12 64.3(6) . . . . ?
O8 C16 C17 O7 -2.9(8) . . . . ?
O8 C16 C17 C12 175.9(5) . . . . ?
N1 C7 C8 C9 2.6(12) . . . . ?
N1 C7 C10 N2 5.7(10) . . . . ?
N2 C11 C12 C13 130.5(6) . . . . ?
N2 C11 C12 C17 -53.0(8) . . . . ?
C1 C2 C3 C4 4.8(15) . . . . ?
C2 C1 C6 N1 178.0(6) . . . . ?
C2 C1 C6 C5 -2.1(10) . . . . ?
C2 C3 C4 C5 -3.6(17) . . . . ?
C3 C4 C5 C6 -0.4(14) . . . . ?
C3 C4 C5 C9 179.2(10) . . . . ?
C4 C5 C6 N1 -176.9(7) . . . . ?
C4 C5 C6 C1 3.3(10) . . . . ?
C4 C5 C9 C8 178.0(8) . . . . ?
C6 N1 C7 C8 -1.5(10) . . . . ?
C6 N1 C7 C10 175.9(6) . . . . ?
C6 C1 C2 C3 -1.9(12) . . . . ?
C6 C5 C9 C8 -2.4(12) . . . . ?
C7 N1 C6 C1 178.3(6) . . . . ?
C7 N1 C6 C5 -1.6(9) . . . . ?
C7 C8 C9 C5 -0.4(13) . . . . ?
C8 C7 C10 N2 -176.8(7) . . . . ?
C9 C5 C6 N1 3.5(11) . . . . ?
C9 C5 C6 C1 -176.4(7) . . . . ?
C10 N2 C11 C12 -126.0(6) . . . . ?
C10 C7 C8 C9 -174.7(7) . . . . ?
C11 N2 C10 C7 -173.4(6) . . . . ?
C11 C12 C13 C14 174.5(7) . . . . ?
C11 C12 C17 O7 5.9(9) . . . . ?
C11 C12 C17 C16 -173.0(6) . . . . ?
C12 C13 C14 C15 -0.7(12) . . . . ?
C13 C12 C17 O7 -177.6(6) . . . . ?
C13 C12 C17 C16 3.5(9) . . . . ?
C13 C14 C15 C16 2.1(11) . . . . ?
C14 C15 C16 O8 -178.6(6) . . . . ?
C14 C15 C16 C17 -0.6(10) . . . . ?
C15 C16 C17 O7 178.9(5) . . . . ?
C15 C16 C17 C12 -2.2(9) . . . . ?
C17 C12 C13 C14 -2.2(10) . . . . ?
C18 O8 C16 C15 -14.6(8) . . . . ?
C18 O8 C16 C17 167.2(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_b170528d_0ma_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 1567322'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_audit_creation_date             2018-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 Eu2 N8 O17'
_chemical_formula_sum            'C36 H32 Eu2 N8 O17'
_chemical_formula_weight         1152.64
_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 21/c '
_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                   16.664(4)
_cell_length_b                   21.339(5)
_cell_length_c                   13.994(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.143(7)
_cell_angle_gamma                90
_cell_volume                     4641(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8986
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    2.753
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1659 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.7972.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            43722
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.315
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5166
_reflns_number_total             8165
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         8165
_refine_ls_number_restraints     1206
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      0.991
_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)+(0.0637P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H12A-O12
 0.85 with sigma of 0.02
 H12B-O12
 0.85 with sigma of 0.02
 H12A-H12B
 1.4 with sigma of 0.02
 H12B-O4
 2.1 with sigma of 0.02
 O5-H12A_$1
 2.1 with sigma of 0.02
 Eu2-H12B
 2.9 with sigma of 0.02
 O1-N1
 1.25 with sigma of 0.02
3. Rigid bond restraints
 O6, N3
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 N6, C7
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 Eu1, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 Eu1, O8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 Eu1, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Eu1 \\sim O1: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
Eu1 \\sim O6: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
Eu1 \\sim N1: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9
\\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17
\\sim O2A \\sim O9A: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O15) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(O2A) \\sim Ueq,
Uanis(C33) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
5. Others
 Fixed Sof: O2(0.47) O9(0.47) O2A(0.53) O9A(0.53)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C29(H29A,H29B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C28(H28),
  C33(H33), C34(H34), C35(H35)
6.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.32333(3) 0.36653(2) 0.72899(4) 0.03203(15) Uani 1 1 d . U . . .
Eu2 Eu 0.25843(3) 0.54276(2) 0.69571(3) 0.02814(14) Uani 1 1 d D . . . .
O1 O 0.3613(4) 0.2648(3) 0.8232(6) 0.0590(16) Uani 1 1 d D U . . .
O2 O 0.3841(11) 0.1772(8) 0.7384(13) 0.062(4) Uani 0.47 1 d . U P A 1
O3 O 0.3739(4) 0.2655(3) 0.6760(6) 0.0592(16) Uani 1 1 d . U . . .
O4 O 0.4127(4) 0.4066(3) 0.9056(5) 0.0573(16) Uani 1 1 d D U . . .
O5 O 0.5493(6) 0.4265(5) 0.9481(7) 0.096(3) Uani 1 1 d D U . . .
O6 O 0.4829(4) 0.3645(3) 0.8190(6) 0.0564(16) Uani 1 1 d . U . . .
O7 O 0.1924(4) 0.2979(3) 0.6493(6) 0.0574(16) Uani 1 1 d . U . . .
O8 O 0.2297(4) 0.3556(3) 0.5451(5) 0.0551(15) Uani 1 1 d . U . . .
O9 O 0.1212(12) 0.3047(9) 0.4684(14) 0.064(5) Uani 0.47 1 d . U P B 1
O10 O 0.2546(4) 0.3538(3) 0.8644(5) 0.0470(15) Uani 1 1 d . U . . .
O11 O 0.2126(3) 0.4377(3) 0.7179(4) 0.0338(13) Uani 1 1 d . U . . .
O12 O 0.3077(4) 0.5255(3) 0.8778(5) 0.0506(18) Uani 1 1 d D U . . .
H12A H 0.331(2) 0.547(3) 0.936(4) 0.076 Uiso 1 1 d DR . . . .
H12B H 0.337(5) 0.489(2) 0.897(2) 0.076 Uiso 1 1 d DR . . . .
O13 O 0.1727(4) 0.5145(3) 0.5182(5) 0.0405(14) Uani 1 1 d . U . . .
O14 O 0.2977(4) 0.5483(3) 0.5344(5) 0.0441(15) Uani 1 1 d . U . . .
O15 O 0.2077(4) 0.5230(4) 0.3841(6) 0.066(2) Uani 1 1 d . U . . .
O16 O 0.3674(3) 0.4697(3) 0.7155(5) 0.0363(13) Uani 1 1 d . U . . .
O17 O 0.3985(4) 0.3880(3) 0.5957(5) 0.0453(14) Uani 1 1 d . U . . .
N1 N 0.3808(6) 0.2364(5) 0.7558(8) 0.064(3) Uani 1 1 d D U . . .
N2 N 0.1828(6) 0.3135(5) 0.5606(8) 0.060(2) Uani 1 1 d . U . . .
N3 N 0.4842(6) 0.3985(5) 0.8944(7) 0.070(3) Uani 1 1 d . U . . .
N4 N 0.2265(5) 0.5271(4) 0.4769(6) 0.044(2) Uani 1 1 d . . . . .
N5 N 0.3970(4) 0.6025(4) 0.7514(6) 0.0380(19) Uani 1 1 d . . . . .
N6 N 0.2498(5) 0.6621(4) 0.6190(6) 0.042(2) Uani 1 1 d . U . . .
N7 N 0.1007(4) 0.5496(3) 0.6742(5) 0.0335(18) Uani 1 1 d . . . . .
N8 N 0.1984(5) 0.6449(4) 0.7910(6) 0.045(2) Uani 1 1 d . . . . .
C1 C 0.1056(7) 0.6615(6) 0.5017(8) 0.0588(18) Uani 1 1 d . U . . .
H1 H 0.1061 0.6179 0.5035 0.071 Uiso 1 1 calc R . . . .
C2 C 0.0313(7) 0.6929(6) 0.4434(9) 0.066(2) Uani 1 1 d . U . . .
H2 H -0.0175 0.6707 0.4044 0.079 Uiso 1 1 calc R . . . .
C3 C 0.0308(8) 0.7591(6) 0.4439(9) 0.067(2) Uani 1 1 d . U . . .
H3 H -0.0203 0.7798 0.4078 0.081 Uiso 1 1 calc R . . . .
C4 C 0.0995(8) 0.7927(6) 0.4932(9) 0.067(2) Uani 1 1 d . U . . .
H4 H 0.0966 0.8362 0.4899 0.080 Uiso 1 1 calc R . . . .
C5 C 0.1803(8) 0.7620(6) 0.5529(9) 0.0622(18) Uani 1 1 d . U . . .
C6 C 0.1793(7) 0.6947(5) 0.5576(8) 0.0565(16) Uani 1 1 d . U . . .
C7 C 0.3225(7) 0.6935(5) 0.6665(9) 0.0560(17) Uani 1 1 d . U . . .
C8 C 0.3285(7) 0.7602(5) 0.6579(9) 0.0610(18) Uani 1 1 d . U . . .
H8 H 0.3806 0.7808 0.6891 0.073 Uiso 1 1 calc R . . . .
C9 C 0.2556(7) 0.7928(5) 0.6026(8) 0.0631(18) Uani 1 1 d . U . . .
H9 H 0.2575 0.8363 0.5990 0.076 Uiso 1 1 calc R . . . .
C10 C 0.4005(7) 0.6604(5) 0.7280(8) 0.0542(18) Uani 1 1 d . U . . .
H10 H 0.4530 0.6813 0.7503 0.065 Uiso 1 1 calc R . . . .
C11 C 0.4779(6) 0.5712(5) 0.8097(8) 0.0501(19) Uani 1 1 d . U . . .
H11A H 0.4727 0.5491 0.8678 0.060 Uiso 1 1 calc R . . . .
H11B H 0.5239 0.6017 0.8351 0.060 Uiso 1 1 calc R . . . .
C12 C 0.4977(6) 0.5250(5) 0.7379(8) 0.0467(18) Uani 1 1 d . U . . .
C13 C 0.5704(6) 0.5314(5) 0.7129(8) 0.052(2) Uani 1 1 d . U . . .
H13 H 0.6083 0.5642 0.7406 0.063 Uiso 1 1 calc R . . . .
C14 C 0.5871(6) 0.4908(5) 0.6492(9) 0.057(2) Uani 1 1 d . U . . .
H14 H 0.6367 0.4957 0.6341 0.069 Uiso 1 1 calc R . . . .
C15 C 0.5320(6) 0.4420(5) 0.6059(9) 0.055(2) Uani 1 1 d . U . . .
H15 H 0.5437 0.4136 0.5623 0.066 Uiso 1 1 calc R . . . .
C16 C 0.4571(6) 0.4368(5) 0.6303(8) 0.0471(19) Uani 1 1 d . U . . .
C17 C 0.4389(6) 0.4785(5) 0.6927(8) 0.0428(18) Uani 1 1 d . U . . .
C18 C 0.4057(7) 0.3471(5) 0.5161(9) 0.066(3) Uani 1 1 d . U . . .
H18A H 0.4580 0.3234 0.5427 0.099 Uiso 1 1 calc GR . . . .
H18B H 0.4064 0.3719 0.4591 0.099 Uiso 1 1 calc GR . . . .
H18C H 0.3575 0.3190 0.4937 0.099 Uiso 1 1 calc GR . . . .
C19 C 0.3471(8) 0.7952(6) 0.9372(9) 0.073(2) Uani 1 1 d . U . . .
H19 H 0.3812 0.8288 0.9706 0.087 Uiso 1 1 calc R . . . .
C20 C 0.3850(8) 0.7354(6) 0.9531(9) 0.069(2) Uani 1 1 d . U . . .
H20 H 0.4422 0.7293 0.9949 0.083 Uiso 1 1 calc R . . . .
C21 C 0.3323(7) 0.6858(5) 0.9031(8) 0.0610(18) Uani 1 1 d . U . . .
H21 H 0.3547 0.6454 0.9118 0.073 Uiso 1 1 calc R . . . .
C22 C 0.2478(7) 0.6953(5) 0.8411(9) 0.0580(17) Uani 1 1 d . U . . .
C23 C 0.2109(8) 0.7560(5) 0.8286(9) 0.0625(17) Uani 1 1 d . U . . .
C24 C 0.2688(8) 0.8069(6) 0.8797(9) 0.070(2) Uani 1 1 d . U . . .
H24 H 0.2490 0.8481 0.8707 0.084 Uiso 1 1 calc R . . . .
C25 C 0.1276(7) 0.7620(6) 0.7728(8) 0.0631(18) Uani 1 1 d . U . . .
H25 H 0.1039 0.8020 0.7639 0.076 Uiso 1 1 calc R . . . .
C26 C 0.0735(8) 0.7120(5) 0.7267(8) 0.0617(18) Uani 1 1 d . U . . .
H26 H 0.0151 0.7172 0.6899 0.074 Uiso 1 1 calc R . . . .
C27 C 0.1143(8) 0.6530(5) 0.7400(9) 0.0556(18) Uani 1 1 d . U . . .
C28 C 0.0658(7) 0.5990(5) 0.6909(8) 0.0519(18) Uani 1 1 d . U . . .
H28 H 0.0062 0.6003 0.6704 0.062 Uiso 1 1 calc R . . . .
C29 C 0.0477(6) 0.4934(4) 0.6371(7) 0.0414(18) Uani 1 1 d . U . . .
H29A H 0.0581 0.4762 0.5784 0.050 Uiso 1 1 calc R . . . .
H29B H -0.0127 0.5041 0.6160 0.050 Uiso 1 1 calc R . . . .
C30 C 0.0703(6) 0.4467(4) 0.7203(7) 0.0394(17) Uani 1 1 d . U . . .
C31 C 0.1517(5) 0.4213(4) 0.7574(7) 0.0340(17) Uani 1 1 d . U . . .
C32 C 0.1740(6) 0.3786(4) 0.8369(7) 0.0388(18) Uani 1 1 d . U . . .
C33 C 0.1107(6) 0.3611(5) 0.8788(7) 0.0420(19) Uani 1 1 d . U . . .
H33 H 0.1232 0.3302 0.9288 0.050 Uiso 1 1 calc R . . . .
C34 C 0.0328(6) 0.3892(5) 0.8462(8) 0.0464(19) Uani 1 1 d . U . . .
H34 H -0.0061 0.3803 0.8781 0.056 Uiso 1 1 calc R . . . .
C35 C 0.0112(6) 0.4306(5) 0.7664(7) 0.0437(19) Uani 1 1 d . U . . .
H35 H -0.0434 0.4484 0.7424 0.052 Uiso 1 1 calc R . . . .
C36 C 0.2874(7) 0.3215(5) 0.9616(8) 0.062(3) Uani 1 1 d . U . . .
H36A H 0.2592 0.2817 0.9556 0.093 Uiso 1 1 calc GR . . . .
H36B H 0.2765 0.3462 1.0129 0.093 Uiso 1 1 calc GR . . . .
H36C H 0.3482 0.3151 0.9807 0.093 Uiso 1 1 calc GR . . . .
O2A O 0.4228(9) 0.1862(7) 0.7939(12) 0.060(4) Uani 0.53 1 d . U P A 2
O9A O 0.1303(11) 0.2769(8) 0.4990(12) 0.061(4) Uani 0.53 1 d . U P B 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 O1 2.500(7) . ?
Eu1 O3 2.521(7) . ?
Eu1 O4 2.531(7) . ?
Eu1 O6 2.499(7) . ?
Eu1 O7 2.529(7) . ?
Eu1 O8 2.493(7) . ?
Eu1 O10 2.557(6) . ?
Eu1 O11 2.350(5) . ?
Eu1 O16 2.349(6) . ?
Eu1 O17 2.635(6) . ?
Eu1 N1 2.917(10) . ?
Eu1 N2 2.887(10) . ?
Eu2 O11 2.425(6) . ?
Eu2 O12 2.406(6) . ?
Eu2 O13 2.453(6) . ?
Eu2 O14 2.570(6) . ?
Eu2 O16 2.333(5) . ?
Eu2 N4 2.932(8) . ?
Eu2 N5 2.503(7) . ?
Eu2 N6 2.747(7) . ?
Eu2 N7 2.540(6) . ?
Eu2 N8 2.914(8) . ?
O1 N1 1.258(10) . ?
O2 N1 1.292(18) . ?
O3 N1 1.246(11) . ?
O4 N3 1.268(11) . ?
O5 N3 1.229(11) . ?
O6 N3 1.274(11) . ?
O7 N2 1.238(10) . ?
O8 N2 1.260(11) . ?
O9 N2 1.342(19) . ?
O10 C32 1.363(10) . ?
O10 C36 1.445(10) . ?
O11 C31 1.364(9) . ?
O12 H12A 0.895(19) . ?
O12 H12B 0.914(15) . ?
O13 N4 1.258(9) . ?
O14 N4 1.254(9) . ?
O15 N4 1.224(9) . ?
O16 C17 1.354(9) . ?
O17 C16 1.389(11) . ?
O17 C18 1.455(11) . ?
N1 O2A 1.286(16) . ?
N2 O9A 1.255(17) . ?
N5 C10 1.286(12) . ?
N5 C11 1.462(11) . ?
N6 C6 1.369(12) . ?
N6 C7 1.333(13) . ?
N7 C28 1.266(11) . ?
N7 C29 1.468(11) . ?
N8 C22 1.383(13) . ?
N8 C27 1.334(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(14) . ?
C1 C6 1.388(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.412(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.316(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.459(15) . ?
C5 C6 1.439(15) . ?
C5 C9 1.364(15) . ?
C7 C8 1.434(14) . ?
C7 C10 1.457(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(14) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.525(13) . ?
C12 C13 1.384(12) . ?
C12 C17 1.378(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.341(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.413(12) . ?
C16 C17 1.355(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.405(15) . ?
C19 C24 1.287(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(14) . ?
C22 C23 1.417(15) . ?
C23 C24 1.458(16) . ?
C23 C25 1.331(15) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.395(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.410(14) . ?
C27 C28 1.433(15) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.475(12) . ?
C30 C31 1.378(12) . ?
C30 C35 1.400(12) . ?
C31 C32 1.382(12) . ?
C32 C33 1.429(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.350(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(13) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O3 50.6(2) . . ?
O1 Eu1 O4 80.3(2) . . ?
O1 Eu1 O7 75.1(2) . . ?
O1 Eu1 O10 67.2(2) . . ?
O1 Eu1 O17 115.5(2) . . ?
O1 Eu1 N1 25.4(2) . . ?
O1 Eu1 N2 93.8(3) . . ?
O3 Eu1 O4 115.8(2) . . ?
O3 Eu1 O7 72.6(2) . . ?
O3 Eu1 O10 114.4(2) . . ?
O3 Eu1 O17 69.3(2) . . ?
O3 Eu1 N1 25.2(2) . . ?
O3 Eu1 N2 71.6(2) . . ?
O4 Eu1 O10 64.9(2) . . ?
O4 Eu1 O17 111.7(2) . . ?
O4 Eu1 N1 98.4(3) . . ?
O4 Eu1 N2 161.4(3) . . ?
O6 Eu1 O1 72.4(2) . . ?
O6 Eu1 O3 74.1(2) . . ?
O6 Eu1 O4 50.9(2) . . ?
O6 Eu1 O7 143.6(2) . . ?
O6 Eu1 O10 107.7(2) . . ?
O6 Eu1 O17 70.6(2) . . ?
O6 Eu1 N1 71.2(2) . . ?
O6 Eu1 N2 143.8(3) . . ?
O7 Eu1 O4 137.5(2) . . ?
O7 Eu1 O10 73.7(2) . . ?
O7 Eu1 O17 110.1(2) . . ?
O7 Eu1 N1 72.3(2) . . ?
O7 Eu1 N2 25.3(2) . . ?
O8 Eu1 O1 114.1(2) . . ?
O8 Eu1 O3 76.6(2) . . ?
O8 Eu1 O4 165.6(2) . . ?
O8 Eu1 O6 132.4(2) . . ?
O8 Eu1 O7 51.0(2) . . ?
O8 Eu1 O10 118.3(2) . . ?
O8 Eu1 O17 64.3(2) . . ?
O8 Eu1 N1 95.6(3) . . ?
O8 Eu1 N2 25.8(2) . . ?
O10 Eu1 O17 175.6(2) . . ?
O10 Eu1 N1 91.0(2) . . ?
O10 Eu1 N2 96.6(3) . . ?
O11 Eu1 O1 129.7(2) . . ?
O11 Eu1 O3 150.5(2) . . ?
O11 Eu1 O4 91.0(2) . . ?
O11 Eu1 O6 135.4(2) . . ?
O11 Eu1 O7 79.2(2) . . ?
O11 Eu1 O8 78.9(2) . . ?
O11 Eu1 O10 64.3(2) . . ?
O11 Eu1 O17 113.8(2) . . ?
O11 Eu1 N1 146.8(2) . . ?
O11 Eu1 N2 79.2(2) . . ?
O16 Eu1 O1 146.0(2) . . ?
O16 Eu1 O3 129.1(2) . . ?
O16 Eu1 O4 70.8(2) . . ?
O16 Eu1 O6 75.5(2) . . ?
O16 Eu1 O7 138.8(2) . . ?
O16 Eu1 O8 95.8(2) . . ?
O16 Eu1 O10 113.3(2) . . ?
O16 Eu1 O11 69.53(19) . . ?
O16 Eu1 O17 62.47(19) . . ?
O16 Eu1 N1 143.6(2) . . ?
O16 Eu1 N2 119.1(3) . . ?
O17 Eu1 N1 92.2(2) . . ?
O17 Eu1 N2 86.8(2) . . ?
N2 Eu1 N1 82.2(3) . . ?
O11 Eu2 Eu1 34.73(12) . . ?
O11 Eu2 O13 78.9(2) . . ?
O11 Eu2 O14 110.3(2) . . ?
O11 Eu2 N4 94.7(2) . . ?
O11 Eu2 N5 136.8(2) . . ?
O11 Eu2 N6 158.9(2) . . ?
O11 Eu2 N7 73.0(2) . . ?
O11 Eu2 N8 117.2(2) . . ?
O12 Eu2 Eu1 75.62(16) . . ?
O12 Eu2 O11 74.1(2) . . ?
O12 Eu2 O13 152.5(2) . . ?
O12 Eu2 O14 147.0(2) . . ?
O12 Eu2 N4 162.2(2) . . ?
O12 Eu2 N5 79.8(2) . . ?
O12 Eu2 N6 120.3(2) . . ?
O12 Eu2 N7 94.5(2) . . ?
O12 Eu2 N8 70.9(2) . . ?
O13 Eu2 Eu1 85.36(15) . . ?
O13 Eu2 O14 50.31(19) . . ?
O13 Eu2 N4 25.06(19) . . ?
O13 Eu2 N5 125.1(2) . . ?
O13 Eu2 N6 84.4(2) . . ?
O13 Eu2 N7 72.2(2) . . ?
O13 Eu2 N8 118.5(2) . . ?
O14 Eu2 Eu1 90.10(15) . . ?
O14 Eu2 N4 25.26(19) . . ?
O14 Eu2 N6 66.9(2) . . ?
O14 Eu2 N8 127.3(2) . . ?
O16 Eu2 Eu1 33.86(14) . . ?
O16 Eu2 O11 68.52(18) . . ?
O16 Eu2 O12 79.5(2) . . ?
O16 Eu2 O13 95.7(2) . . ?
O16 Eu2 O14 72.6(2) . . ?
O16 Eu2 N4 83.5(2) . . ?
O16 Eu2 N5 73.3(2) . . ?
O16 Eu2 N6 126.5(2) . . ?
O16 Eu2 N7 141.3(2) . . ?
O16 Eu2 N8 145.8(2) . . ?
N4 Eu2 Eu1 87.28(16) . . ?
N5 Eu2 Eu1 105.61(17) . . ?
N5 Eu2 O14 75.6(2) . . ?
N5 Eu2 N4 100.5(2) . . ?
N5 Eu2 N6 64.0(2) . . ?
N5 Eu2 N7 143.8(2) . . ?
N5 Eu2 N8 84.7(2) . . ?
N6 Eu2 Eu1 156.22(15) . . ?
N6 Eu2 N4 74.5(2) . . ?
N6 Eu2 N8 60.5(2) . . ?
N7 Eu2 Eu1 107.49(17) . . ?
N7 Eu2 O14 118.3(2) . . ?
N7 Eu2 N4 95.3(2) . . ?
N7 Eu2 N6 89.7(2) . . ?
N7 Eu2 N8 60.0(2) . . ?
N8 Eu2 Eu1 142.56(15) . . ?
N8 Eu2 N4 126.9(2) . . ?
N1 O1 Eu1 96.2(6) . . ?
N1 O3 Eu1 95.5(6) . . ?
N3 O4 Eu1 94.6(6) . . ?
N3 O6 Eu1 96.0(6) . . ?
N2 O7 Eu1 93.7(6) . . ?
N2 O8 Eu1 94.9(6) . . ?
C32 O10 Eu1 114.2(5) . . ?
C32 O10 C36 116.7(7) . . ?
C36 O10 Eu1 129.0(6) . . ?
Eu1 O11 Eu2 109.3(2) . . ?
C31 O11 Eu1 119.3(5) . . ?
C31 O11 Eu2 127.1(5) . . ?
Eu2 O12 H12A 140(5) . . ?
Eu2 O12 H12B 112.4(17) . . ?
H12A O12 H12B 99(2) . . ?
N4 O13 Eu2 99.3(5) . . ?
N4 O14 Eu2 93.7(5) . . ?
Eu2 O16 Eu1 112.5(2) . . ?
C17 O16 Eu1 118.5(5) . . ?
C17 O16 Eu2 126.4(5) . . ?
C16 O17 Eu1 109.7(5) . . ?
C16 O17 C18 118.4(7) . . ?
C18 O17 Eu1 129.0(6) . . ?
O1 N1 Eu1 58.4(5) . . ?
O1 N1 O2 130.7(13) . . ?
O1 N1 O2A 109.8(11) . . ?
O2 N1 Eu1 160.3(10) . . ?
O3 N1 Eu1 59.4(5) . . ?
O3 N1 O1 117.8(10) . . ?
O3 N1 O2 108.4(12) . . ?
O3 N1 O2A 130.4(11) . . ?
O2A N1 Eu1 162.0(10) . . ?
O7 N2 Eu1 60.9(5) . . ?
O7 N2 O8 120.1(9) . . ?
O7 N2 O9 134.8(13) . . ?
O7 N2 O9A 109.1(12) . . ?
O8 N2 Eu1 59.4(5) . . ?
O8 N2 O9 103.9(12) . . ?
O9 N2 Eu1 162.6(11) . . ?
O9A N2 Eu1 164.5(11) . . ?
O9A N2 O8 130.3(13) . . ?
O4 N3 Eu1 59.7(5) . . ?
O4 N3 O6 116.4(9) . . ?
O5 N3 Eu1 162.4(8) . . ?
O5 N3 O4 121.2(12) . . ?
O5 N3 O6 122.1(11) . . ?
O6 N3 Eu1 58.3(5) . . ?
O13 N4 Eu2 55.6(4) . . ?
O14 N4 Eu2 61.0(4) . . ?
O14 N4 O13 116.6(8) . . ?
O15 N4 Eu2 175.2(6) . . ?
O15 N4 O13 121.3(8) . . ?
O15 N4 O14 121.9(8) . . ?
C10 N5 Eu2 122.1(7) . . ?
C10 N5 C11 117.7(8) . . ?
C11 N5 Eu2 120.2(6) . . ?
C6 N6 Eu2 128.9(7) . . ?
C7 N6 Eu2 111.2(6) . . ?
C7 N6 C6 118.6(9) . . ?
C28 N7 Eu2 123.4(7) . . ?
C28 N7 C29 119.3(8) . . ?
C29 N7 Eu2 117.3(5) . . ?
C22 N8 Eu2 125.0(6) . . ?
C27 N8 Eu2 108.7(6) . . ?
C27 N8 C22 119.3(9) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C6 120.4(12) . . ?
C6 C1 H1 119.8 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.1(12) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(12) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(12) . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 116.8(11) . . ?
C9 C5 C4 124.4(12) . . ?
C9 C5 C6 118.8(11) . . ?
N6 C6 C1 118.7(10) . . ?
N6 C6 C5 120.9(11) . . ?
C1 C6 C5 120.4(11) . . ?
N6 C7 C8 122.4(10) . . ?
N6 C7 C10 120.5(10) . . ?
C8 C7 C10 117.1(11) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.5(11) . . ?
C9 C8 H8 120.8 . . ?
C5 C9 C8 120.5(12) . . ?
C5 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
N5 C10 C7 120.3(10) . . ?
N5 C10 H10 119.9 . . ?
C7 C10 H10 119.9 . . ?
N5 C11 H11A 110.2 . . ?
N5 C11 H11B 110.2 . . ?
N5 C11 C12 107.6(8) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
C13 C12 C11 121.4(9) . . ?
C17 C12 C11 118.7(8) . . ?
C17 C12 C13 119.8(9) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(10) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(10) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 121.3 . . ?
C14 C15 C16 117.5(10) . . ?
C16 C15 H15 121.3 . . ?
O17 C16 C15 123.1(9) . . ?
C17 C16 O17 115.2(8) . . ?
C17 C16 C15 121.7(9) . . ?
O16 C17 Eu1 39.9(4) . . ?
O16 C17 C12 122.2(8) . . ?
O16 C17 C16 118.7(9) . . ?
C12 C17 Eu1 145.9(7) . . ?
C16 C17 Eu1 84.2(6) . . ?
C16 C17 C12 118.8(8) . . ?
O17 C18 H18A 109.5 . . ?
O17 C18 H18B 109.5 . . ?
O17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19 117.5 . . ?
C24 C19 H19 117.5 . . ?
C24 C19 C20 124.9(13) . . ?
C19 C20 H20 121.8 . . ?
C21 C20 C19 116.4(12) . . ?
C21 C20 H20 121.8 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(12) . . ?
C22 C21 H21 119.3 . . ?
N8 C22 C23 119.7(11) . . ?
C21 C22 N8 119.5(10) . . ?
C21 C22 C23 120.9(11) . . ?
C22 C23 C24 116.0(11) . . ?
C25 C23 C22 118.3(11) . . ?
C25 C23 C24 125.6(11) . . ?
C19 C24 C23 120.3(12) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C25 H25 117.9 . . ?
C23 C25 C26 124.1(11) . . ?
C26 C25 H25 117.9 . . ?
C25 C26 H26 122.5 . . ?
C25 C26 C27 114.9(11) . . ?
C27 C26 H26 122.5 . . ?
N8 C27 C26 123.3(11) . . ?
N8 C27 C28 117.0(9) . . ?
C26 C27 C28 119.5(11) . . ?
N7 C28 C27 122.8(10) . . ?
N7 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
N7 C29 H29A 109.9 . . ?
N7 C29 H29B 109.9 . . ?
N7 C29 C30 108.9(8) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
C31 C30 C29 119.9(8) . . ?
C31 C30 C35 119.4(9) . . ?
C35 C30 C29 120.6(8) . . ?
O11 C31 Eu1 39.2(4) . . ?
O11 C31 C30 121.5(8) . . ?
O11 C31 C32 118.2(7) . . ?
C30 C31 Eu1 152.7(6) . . ?
C30 C31 C32 120.3(8) . . ?
C32 C31 Eu1 82.4(5) . . ?
O10 C32 C31 115.7(7) . . ?
O10 C32 C33 125.6(8) . . ?
C31 C32 C33 118.6(8) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(9) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(9) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.8(9) . . ?
C34 C35 H35 119.6 . . ?
O10 C36 H36A 109.5 . . ?
O10 C36 H36B 109.5 . . ?
O10 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 N1 O2 -158.3(14) . . . . ?
Eu1 O1 N1 O3 -0.8(9) . . . . ?
Eu1 O1 N1 O2A 164.8(10) . . . . ?
Eu1 O3 N1 O1 0.8(9) . . . . ?
Eu1 O3 N1 O2 163.0(10) . . . . ?
Eu1 O3 N1 O2A -161.3(14) . . . . ?
Eu1 O4 N3 O5 159.5(9) . . . . ?
Eu1 O4 N3 O6 -14.3(10) . . . . ?
Eu1 O6 N3 O4 14.5(10) . . . . ?
Eu1 O6 N3 O5 -159.3(9) . . . . ?
Eu1 O7 N2 O8 -5.5(9) . . . . ?
Eu1 O7 N2 O9 -170.5(16) . . . . ?
Eu1 O7 N2 O9A 167.0(10) . . . . ?
Eu1 O8 N2 O7 5.6(10) . . . . ?
Eu1 O8 N2 O9 174.7(10) . . . . ?
Eu1 O8 N2 O9A -165.1(14) . . . . ?
Eu1 O10 C32 C31 -18.0(11) . . . . ?
Eu1 O10 C32 C33 157.9(8) . . . . ?
Eu1 O11 C31 C30 -153.7(7) . . . . ?
Eu1 O11 C31 C32 26.9(11) . . . . ?
Eu1 O16 C17 C12 -140.6(8) . . . . ?
Eu1 O16 C17 C16 33.4(12) . . . . ?
Eu1 O17 C16 C15 150.7(9) . . . . ?
Eu1 O17 C16 C17 -27.1(11) . . . . ?
Eu1 C31 C32 O10 12.9(8) . . . . ?
Eu1 C31 C32 C33 -163.2(9) . . . . ?
Eu2 O11 C31 Eu1 -153.8(8) . . . . ?
Eu2 O11 C31 C30 52.4(11) . . . . ?
Eu2 O11 C31 C32 -127.0(8) . . . . ?
Eu2 O13 N4 O14 -0.8(8) . . . . ?
Eu2 O13 N4 O15 -175.7(8) . . . . ?
Eu2 O14 N4 O13 0.8(8) . . . . ?
Eu2 O14 N4 O15 175.6(8) . . . . ?
Eu2 O16 C17 Eu1 -160.2(9) . . . . ?
Eu2 O16 C17 C12 59.2(13) . . . . ?
Eu2 O16 C17 C16 -126.8(9) . . . . ?
Eu2 N5 C10 C7 -0.5(13) . . . . ?
Eu2 N5 C11 C12 69.3(9) . . . . ?
Eu2 N6 C6 C1 -19.7(13) . . . . ?
Eu2 N6 C6 C5 158.5(7) . . . . ?
Eu2 N6 C7 C8 -165.8(8) . . . . ?
Eu2 N6 C7 C10 15.7(11) . . . . ?
Eu2 N7 C28 C27 -10.9(14) . . . . ?
Eu2 N7 C29 C30 73.5(8) . . . . ?
Eu2 N8 C22 C21 -40.0(13) . . . . ?
Eu2 N8 C22 C23 140.4(8) . . . . ?
Eu2 N8 C27 C26 -146.4(9) . . . . ?
Eu2 N8 C27 C28 28.9(10) . . . . ?
O10 C32 C33 C34 179.5(9) . . . . ?
O11 C31 C32 O10 -3.8(13) . . . . ?
O11 C31 C32 C33 180.0(8) . . . . ?
O17 C16 C17 Eu1 20.7(8) . . . . ?
O17 C16 C17 O16 -0.1(15) . . . . ?
O17 C16 C17 C12 174.1(9) . . . . ?
N5 C11 C12 C13 117.3(10) . . . . ?
N5 C11 C12 C17 -58.9(13) . . . . ?
N6 C7 C8 C9 3.1(16) . . . . ?
N6 C7 C10 N5 -11.8(15) . . . . ?
N7 C29 C30 C31 -64.2(11) . . . . ?
N7 C29 C30 C35 112.0(10) . . . . ?
N8 C22 C23 C24 -176.8(9) . . . . ?
N8 C22 C23 C25 3.6(16) . . . . ?
N8 C27 C28 N7 -16.4(15) . . . . ?
C1 C2 C3 C4 3.8(18) . . . . ?
C2 C1 C6 N6 176.2(9) . . . . ?
C2 C1 C6 C5 -2.0(16) . . . . ?
C2 C3 C4 C5 -1.7(18) . . . . ?
C3 C4 C5 C6 -2.2(16) . . . . ?
C3 C4 C5 C9 176.9(11) . . . . ?
C4 C5 C6 N6 -174.1(9) . . . . ?
C4 C5 C6 C1 4.0(15) . . . . ?
C4 C5 C9 C8 179.4(10) . . . . ?
C6 N6 C7 C8 2.0(14) . . . . ?
C6 N6 C7 C10 -176.5(9) . . . . ?
C6 C1 C2 C3 -1.9(16) . . . . ?
C6 C5 C9 C8 -1.5(16) . . . . ?
C7 N6 C6 C1 175.0(9) . . . . ?
C7 N6 C6 C5 -6.8(14) . . . . ?
C7 C8 C9 C5 -3.2(16) . . . . ?
C8 C7 C10 N5 169.7(10) . . . . ?
C9 C5 C6 N6 6.7(16) . . . . ?
C9 C5 C6 C1 -175.1(10) . . . . ?
C10 N5 C11 C12 -108.8(10) . . . . ?
C10 C7 C8 C9 -178.4(9) . . . . ?
C11 N5 C10 C7 177.6(9) . . . . ?
C11 C12 C13 C14 -179.6(10) . . . . ?
C11 C12 C17 Eu1 -51.3(17) . . . . ?
C11 C12 C17 O16 -4.8(16) . . . . ?
C11 C12 C17 C16 -178.8(10) . . . . ?
C12 C13 C14 C15 0.7(18) . . . . ?
C13 C12 C17 Eu1 132.5(10) . . . . ?
C13 C12 C17 O16 179.0(9) . . . . ?
C13 C12 C17 C16 5.0(16) . . . . ?
C13 C14 C15 C16 0.6(17) . . . . ?
C14 C15 C16 O17 -176.8(10) . . . . ?
C14 C15 C16 C17 0.9(17) . . . . ?
C15 C16 C17 Eu1 -157.2(10) . . . . ?
C15 C16 C17 O16 -178.0(9) . . . . ?
C15 C16 C17 C12 -3.7(17) . . . . ?
C17 C12 C13 C14 -3.6(17) . . . . ?
C18 O17 C16 C15 -11.8(15) . . . . ?
C18 O17 C16 C17 170.4(9) . . . . ?
C19 C20 C21 C22 0.3(16) . . . . ?
C20 C19 C24 C23 2.7(19) . . . . ?
C20 C21 C22 N8 178.5(9) . . . . ?
C20 C21 C22 C23 -1.9(16) . . . . ?
C21 C22 C23 C24 3.6(16) . . . . ?
C21 C22 C23 C25 -176.0(10) . . . . ?
C22 N8 C27 C26 5.7(15) . . . . ?
C22 N8 C27 C28 -179.0(9) . . . . ?
C22 C23 C24 C19 -4.0(16) . . . . ?
C22 C23 C25 C26 1.0(17) . . . . ?
C23 C25 C26 C27 -2.2(16) . . . . ?
C24 C19 C20 C21 -0.7(18) . . . . ?
C24 C23 C25 C26 -178.6(11) . . . . ?
C25 C23 C24 C19 175.6(11) . . . . ?
C25 C26 C27 N8 -1.2(15) . . . . ?
C25 C26 C27 C28 -176.4(10) . . . . ?
C26 C27 C28 N7 159.1(10) . . . . ?
C27 N8 C22 C21 172.8(9) . . . . ?
C27 N8 C22 C23 -6.9(14) . . . . ?
C28 N7 C29 C30 -108.5(9) . . . . ?
C29 N7 C28 C27 171.3(9) . . . . ?
C29 C30 C31 Eu1 -38(2) . . . . ?
C29 C30 C31 O11 -0.9(14) . . . . ?
C29 C30 C31 C32 178.5(9) . . . . ?
C29 C30 C35 C34 -177.5(10) . . . . ?
C30 C31 C32 O10 176.8(8) . . . . ?
C30 C31 C32 C33 0.6(15) . . . . ?
C31 C30 C35 C34 -1.3(15) . . . . ?
C31 C32 C33 C34 -4.7(15) . . . . ?
C32 C33 C34 C35 5.8(16) . . . . ?
C33 C34 C35 C30 -2.8(16) . . . . ?
C35 C30 C31 Eu1 145.4(11) . . . . ?
C35 C30 C31 O11 -177.1(9) . . . . ?
C35 C30 C31 C32 2.3(15) . . . . ?
C36 O10 C32 C31 165.3(9) . . . . ?
C36 O10 C32 C33 -18.8(14) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.310
1 1 0 1.621
0 2 0 1.909
2 2 0 3.243
-1 1 1 1.894
0 1 1 1.829
-1 2 1 2.514
-2 3 1 3.816
-1 2 2 3.487
-2 3 2 4.351
-1 4 2 4.809
-1 3 3 5.241
-2 4 4 6.987
-2 7 4 8.902

_platon_squeeze_details          
;
TITL b170528d_0P 1 21/c 1   R = 0.07
CELL   16.6640   21.3390   13.9940     90.00    111.14     90.00
SPGR P21/c
# Solvent Accessible Volume =       848
# Electrons Found in S.A.V. =       268
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.284 0.543 0.065 !       4.46 eA-3
C102 0.880 0.883 0.283 !       3.20 eA-3
C103 0.756 0.018 0.407 !       3.11 eA-3
C104 0.943 0.889 0.324 !       2.94 eA-3
C105 0.173 0.362 0.257 !       2.87 eA-3
C106 0.864 0.013 0.504 !       2.66 eA-3
C107 0.194 0.953 0.473 !       2.65 eA-3
C108 0.921 0.929 0.342 !       2.27 eA-3
C109 0.198 0.329 0.281 !       2.17 eA-3
C110 0.858 0.028 0.392 !       2.10 eA-3
C111 0.197 0.488 0.051 !       2.05 eA-3
Q112 0.092 0.348 0.317 !       1.99 eA-3
C113 0.869 0.819 0.232 !       1.89 eA-3
C114 0.184 0.542 0.143 !       1.87 eA-3
C115 0.849 0.978 0.407 !       1.86 eA-3
C116 0.860 0.938 0.315 !       1.85 eA-3
Q117 0.392 0.123 0.272 !       1.81 eA-3
C118 0.084 0.477 0.043 !       1.71 eA-3
C119 0.113 0.365 0.274 !       1.67 eA-3
Q120 0.124 0.085 0.151 !       1.67 eA-3
Q121 0.284 0.928 0.252 !       1.63 eA-3
Q122 0.644 0.054 0.407 !       1.61 eA-3
C123 0.104 0.428 0.249 !       1.61 eA-3
C124 0.967 0.470 0.061 !       1.60 eA-3
C125 0.775 0.843 0.284 !       1.60 eA-3
Q126 0.561 0.492 0.255 !       1.59 eA-3
C127 0.788 0.996 0.359 !       1.59 eA-3
C128 0.168 0.570 0.092 !       1.57 eA-3
Q129 0.181 1.002 0.410 !       1.56 eA-3
Q130 0.688 0.612 0.328 !       1.55 eA-3
C131 0.847 0.096 0.345 !       1.53 eA-3
C132 0.151 0.375 0.095 !       1.53 eA-3
Q133 0.748 0.484 0.263 !       1.51 eA-3
C134 0.961 0.921 0.298 !       1.50 eA-3
Q135 0.420 0.860 0.311 !       1.48 eA-3
Q136 0.128 0.568 0.283 !       1.46 eA-3
C137 0.952 0.023 0.478 !       1.45 eA-3
C138 0.206 0.421 0.217 !       1.44 eA-3
Q139 0.142 0.421 0.043 !       1.43 eA-3
C140 0.750 0.897 0.297 !       1.42 eA-3
Q141 0.143 0.133 0.185 !       1.41 eA-3
C142 0.132 0.396 0.326 !       1.41 eA-3
C143 0.824 0.907 0.200 !       1.41 eA-3
Q144 0.249 0.915 0.081 !       1.38 eA-3
C145 0.115 0.423 0.081 !       1.38 eA-3
C146 0.921 0.465 0.065 !       1.38 eA-3
C147 0.131 0.035 0.500 !       1.38 eA-3
Q148 0.656 0.351 0.387 !       1.38 eA-3
Q149 0.281 0.476 0.157 !       1.37 eA-3
C150 0.866 0.897 0.321 !       1.37 eA-3
C151 0.175 0.422 0.124 !       1.37 eA-3
Q152 0.019 0.012 0.388 !       1.37 eA-3
C153 0.838 0.843 0.334 !       1.37 eA-3
Q154 0.868 0.821 0.167 !       1.35 eA-3
Q155 0.861 0.594 0.103 !       1.34 eA-3
Q156 0.109 0.584 0.207 !       1.33 eA-3
Q157 0.084 0.883 0.405 !       1.33 eA-3
C158 0.913 0.843 0.297 !       1.32 eA-3
Q159 0.722 0.854 0.314 !       1.32 eA-3
C160 0.967 0.930 0.426 !       1.31 eA-3
C161 0.220 0.390 0.137 !       1.31 eA-3
Q162 0.374 0.116 0.153 !       1.31 eA-3
Q163 0.710 0.468 0.049 !       1.29 eA-3
C164 0.921 0.413 0.050 !       1.29 eA-3
Q165 0.646 0.446 0.295 !       1.29 eA-3
Q166 0.549 0.162 0.017 !       1.28 eA-3
Q167 0.185 0.758 0.442 !       1.28 eA-3
Q168 0.021 0.595 0.064 !       1.27 eA-3
Q169 0.763 0.237 0.329 !       1.27 eA-3
Q170 0.730 0.670 0.364 !       1.27 eA-3
Q171 0.142 0.985 0.106 !       1.27 eA-3
Q172 0.941 0.820 0.481 !       1.26 eA-3
C173 0.648 0.096 0.294 !       1.26 eA-3
Q174 0.183 0.963 0.050 !       1.26 eA-3
C175 0.986 0.396 0.155 !       1.26 eA-3
Q176 0.323 0.805 0.076 !       1.26 eA-3
Q177 0.506 0.266 0.080 !       1.25 eA-3
C178 0.110 0.491 0.170 !       1.25 eA-3
C179 0.989 0.943 0.357 !       1.24 eA-3
Q180 0.876 0.132 0.309 !       1.24 eA-3
Q181 0.056 0.096 0.404 !       1.23 eA-3
Q182 0.323 0.353 0.342 !       1.23 eA-3
Q183 0.167 0.165 0.468 !       1.23 eA-3
Q184 0.833 0.835 0.532 !       1.23 eA-3
Q185 0.970 0.440 0.173 !       1.22 eA-3
C186 0.780 0.095 0.346 !       1.22 eA-3
Q187 0.511 0.567 0.423 !       1.22 eA-3
Q188 0.365 0.405 0.201 !       1.22 eA-3
C189 0.910 0.008 0.423 !       1.21 eA-3
Q190 0.311 0.205 0.223 !       1.20 eA-3
Q191 0.107 0.969 0.218 !       1.20 eA-3
Q192 0.764 0.414 0.082 !       1.20 eA-3
Q193 0.216 0.425 0.441 !       1.20 eA-3
Q194 0.200 0.015 0.173 !       1.20 eA-3
Q195 0.786 0.845 0.108 !       1.20 eA-3
C196 0.888 0.066 0.406 !       1.20 eA-3
Q197 0.963 0.579 0.280 !       1.20 eA-3
Q198 0.938 0.228 0.172 !       1.19 eA-3
Q199 0.319 0.658 0.325 !       1.19 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 425 136 ' '
2 1.000 1.000 0.500 425 136 ' '

_platon_squeeze_void_probe_radius 1.20

_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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1542358'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_audit_creation_date             2017-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 N8 O17 Pr2, C2 H6 O'
_chemical_formula_sum            'C38 H38 N8 O18 Pr2'
_chemical_formula_weight         1176.58
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3254(8)
_cell_length_b                   13.4632(8)
_cell_length_c                   14.0695(12)
_cell_angle_alpha                63.357(2)
_cell_angle_beta                 84.227(3)
_cell_angle_gamma                80.344(2)
_cell_volume                     2223.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    305(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.249
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1456 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.8808.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            84374
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         2.143
_diffrn_ambient_temperature      304.79
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7388
_reflns_number_total             10179
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         10179
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.140
_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)+(0.0160P)²+2.4130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H10b-O10
 0.85 with sigma of 0.02
 H10a-O10
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C29(H29a,H29b), C38(H38a,H38b)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C28(H28),
  C33(H33), C34(H34), C35(H35)
4.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C36(H36a,H36b,H36c), C37(H37a,H37b,H37c)
4.d Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_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
C1 C 0.0206(4) 0.6532(4) -0.0669(3) 0.0514(11) Uani 1 1 d . . . . .
C2 C 0.0487(5) 0.5889(4) -0.1251(3) 0.0674(14) Uani 1 1 d . . . . .
H2 H 0.0019 0.5871 -0.1690 0.081 Uiso 1 1 calc R . . . .
C3 C 0.1424(5) 0.5310(4) -0.1170(4) 0.0734(16) Uani 1 1 d . . . . .
H3 H 0.1605 0.4890 -0.1550 0.088 Uiso 1 1 calc R . . . .
C4 C 0.2125(4) 0.5340(4) -0.0517(4) 0.0721(15) Uani 1 1 d . . . . .
H4 H 0.2773 0.4941 -0.0470 0.086 Uiso 1 1 calc R . . . .
C5 C 0.1882(4) 0.5941(4) 0.0056(4) 0.0603(12) Uani 1 1 d . . . . .
H5 H 0.2366 0.5950 0.0484 0.072 Uiso 1 1 calc R . . . .
C6 C 0.0890(3) 0.6559(3) 0.0007(3) 0.0405(9) Uani 1 1 d . . . . .
C7 C -0.0760(4) 0.7159(4) -0.0737(3) 0.0590(13) Uani 1 1 d . . . . .
H7 H -0.1249 0.7151 -0.1160 0.071 Uiso 1 1 calc R . . . .
C8 C -0.0977(3) 0.7777(4) -0.0183(3) 0.0520(11) Uani 1 1 d . . . . .
H8 H -0.1614 0.8198 -0.0223 0.062 Uiso 1 1 calc R . . . .
C9 C -0.0225(3) 0.7771(3) 0.0453(3) 0.0400(9) Uani 1 1 d . . . . .
C10 C -0.0418(3) 0.8544(3) 0.0946(3) 0.0407(9) Uani 1 1 d . . . . .
H10 H -0.1047 0.8991 0.0861 0.049 Uiso 1 1 calc R . . . .
C11 C 0.0038(3) 0.9533(3) 0.1806(3) 0.0432(10) Uani 1 1 d . . . . .
H11A H -0.0605 0.9982 0.1518 0.052 Uiso 1 1 calc R . . . .
H11B H 0.0567 1.0013 0.1503 0.052 Uiso 1 1 calc R . . . .
C12 C -0.0006(3) 0.9124(3) 0.2981(3) 0.0395(9) Uani 1 1 d . . . . .
C13 C -0.0850(3) 0.9426(4) 0.3509(4) 0.0555(12) Uani 1 1 d . . . . .
H13 H -0.1424 0.9857 0.3129 0.067 Uiso 1 1 calc R . . . .
C14 C -0.0848(3) 0.9096(4) 0.4583(4) 0.0656(14) Uani 1 1 d . . . . .
H14 H -0.1415 0.9312 0.4925 0.079 Uiso 1 1 calc R . . . .
C15 C 0.0000(3) 0.8440(4) 0.5160(4) 0.0608(13) Uani 1 1 d . . . . .
H15 H 0.0002 0.8208 0.5890 0.073 Uiso 1 1 calc R . . . .
C16 C 0.0838(3) 0.8135(3) 0.4645(3) 0.0427(9) Uani 1 1 d . . . . .
C17 C 0.0848(3) 0.8467(3) 0.3557(3) 0.0347(8) Uani 1 1 d . . . . .
C18 C 0.1685(3) 0.6883(4) 0.6267(3) 0.0626(13) Uani 1 1 d . . . . .
H18A H 0.2313 0.6395 0.6510 0.094 Uiso 1 1 calc GR . . . .
H18B H 0.1137 0.6443 0.6451 0.094 Uiso 1 1 calc GR . . . .
H18C H 0.1562 0.7381 0.6598 0.094 Uiso 1 1 calc GR . . . .
C19 C 0.3637(3) 0.8338(4) 0.6332(3) 0.0522(11) Uani 1 1 d . . . . .
H19 H 0.3053 0.8442 0.5969 0.063 Uiso 1 1 calc R . . . .
C20 C 0.3566(4) 0.8100(4) 0.7383(4) 0.0611(12) Uani 1 1 d . . . . .
H20 H 0.2931 0.8045 0.7731 0.073 Uiso 1 1 calc R . . . .
C21 C 0.4433(4) 0.7938(4) 0.7945(4) 0.0619(13) Uani 1 1 d . . . . .
H21 H 0.4369 0.7778 0.8662 0.074 Uiso 1 1 calc R . . . .
C22 C 0.5360(4) 0.8010(4) 0.7458(4) 0.0586(12) Uani 1 1 d . . . . .
H22 H 0.5931 0.7898 0.7841 0.070 Uiso 1 1 calc R . . . .
C23 C 0.5470(3) 0.8255(3) 0.6363(3) 0.0453(10) Uani 1 1 d . . . . .
C24 C 0.4603(3) 0.8428(3) 0.5784(3) 0.0391(9) Uani 1 1 d . . . . .
C25 C 0.6411(3) 0.8370(4) 0.5806(4) 0.0569(12) Uani 1 1 d . . . . .
H25 H 0.7006 0.8246 0.6160 0.068 Uiso 1 1 calc R . . . .
C26 C 0.6444(3) 0.8667(4) 0.4745(4) 0.0515(11) Uani 1 1 d . . . . .
H26 H 0.7057 0.8787 0.4358 0.062 Uiso 1 1 calc R . . . .
C27 C 0.5552(3) 0.8788(3) 0.4244(3) 0.0391(9) Uani 1 1 d . . . . .
C28 C 0.5589(3) 0.9101(3) 0.3095(3) 0.0409(9) Uani 1 1 d . . . . .
H28 H 0.6153 0.9398 0.2685 0.049 Uiso 1 1 calc R . . . .
C29 C 0.4959(3) 0.9317(3) 0.1502(3) 0.0431(9) Uani 1 1 d . . . . .
H29A H 0.5521 0.9750 0.1200 0.052 Uiso 1 1 calc R . . . .
H29B H 0.4340 0.9789 0.1168 0.052 Uiso 1 1 calc R . . . .
C30 C 0.5135(3) 0.8314(3) 0.1282(3) 0.0385(9) Uani 1 1 d . . . . .
C31 C 0.4404(3) 0.7588(3) 0.1632(3) 0.0346(8) Uani 1 1 d . . . . .
C32 C 0.4554(3) 0.6655(3) 0.1423(3) 0.0409(9) Uani 1 1 d . . . . .
C33 C 0.5412(3) 0.6442(4) 0.0868(4) 0.0588(12) Uani 1 1 d . . . . .
H33 H 0.5507 0.5817 0.0733 0.071 Uiso 1 1 calc R . . . .
C34 C 0.6129(3) 0.7180(4) 0.0518(4) 0.0657(14) Uani 1 1 d . . . . .
H34 H 0.6703 0.7052 0.0133 0.079 Uiso 1 1 calc R . . . .
C35 C 0.6004(3) 0.8092(4) 0.0730(3) 0.0520(11) Uani 1 1 d . . . . .
H35 H 0.6502 0.8566 0.0504 0.062 Uiso 1 1 calc R . . . .
C36 C 0.3996(3) 0.4885(3) 0.1872(4) 0.0576(12) Uani 1 1 d . . . . .
H36A H 0.3444 0.4471 0.2239 0.086 Uiso 1 1 calc GR . . . .
H36B H 0.4607 0.4521 0.2263 0.086 Uiso 1 1 calc GR . . . .
H36C H 0.4092 0.4914 0.1175 0.086 Uiso 1 1 calc GR . . . .
N1 N 0.4646(2) 0.8629(3) 0.4745(2) 0.0380(7) Uani 1 1 d . . . . .
N2 N 0.4871(2) 0.8975(3) 0.2656(2) 0.0385(7) Uani 1 1 d . . . . .
N3 N 0.0693(2) 0.7171(3) 0.0559(2) 0.0387(7) Uani 1 1 d . . . . .
N4 N 0.0245(2) 0.8620(2) 0.1483(2) 0.0356(7) Uani 1 1 d . . . . .
N5 N 0.0846(3) 0.5313(3) 0.3072(3) 0.0519(9) Uani 1 1 d . . . . .
N6 N 0.2518(2) 0.8999(3) -0.0271(3) 0.0443(8) Uani 1 1 d . . . . .
N7 N 0.4789(3) 0.6148(3) 0.5246(3) 0.0480(9) Uani 1 1 d . . . . .
N8 N 0.2396(3) 1.0432(3) 0.2993(3) 0.0525(9) Uani 1 1 d . . . . .
O1 O 0.3902(2) 0.6413(2) 0.5548(2) 0.0504(7) Uani 1 1 d . . . . .
O2 O 0.4987(2) 0.6580(2) 0.4260(2) 0.0522(7) Uani 1 1 d . . . . .
O3 O 0.5426(3) 0.5513(3) 0.5892(3) 0.0789(11) Uani 1 1 d . . . . .
O4 O 0.2453(2) 0.9710(2) 0.3955(2) 0.0528(7) Uani 1 1 d . . . . .
O5 O 0.1961(3) 1.1381(3) 0.2761(3) 0.0863(12) Uani 1 1 d . . . . .
O6 O 0.2799(3) 1.0135(3) 0.2307(2) 0.0658(9) Uani 1 1 d . . . . .
O7 O 0.1749(2) 0.7527(2) 0.5132(2) 0.0490(7) Uani 1 1 d . . . . .
O8 O 0.16954(17) 0.8184(2) 0.30661(18) 0.0353(6) Uani 1 1 d . . . . .
O10 O 0.2790(2) 0.6073(2) 0.3907(2) 0.0435(7) Uani 1 1 d D U . . .
H10A H 0.328(2) 0.558(3) 0.394(3) 0.063(15) Uiso 1 1 d D . . . .
H10B H 0.238(3) 0.571(3) 0.440(3) 0.068(15) Uiso 1 1 d D . . . .
O11 O 0.0547(2) 0.6231(2) 0.3112(2) 0.0532(7) Uani 1 1 d . . . . .
O12 O 0.35438(16) 0.7784(2) 0.21555(18) 0.0331(6) Uani 1 1 d . . . . .
O13 O 0.37622(19) 0.6004(2) 0.1779(2) 0.0439(7) Uani 1 1 d . . . . .
O14 O 0.0351(3) 0.4534(3) 0.3475(3) 0.0901(12) Uani 1 1 d . . . . .
O15 O 0.1686(2) 0.5237(2) 0.2584(2) 0.0554(8) Uani 1 1 d . . . . .
O16 O 0.2097(2) 0.9296(2) 0.0422(2) 0.0565(8) Uani 1 1 d . . . . .
O17 O 0.2673(2) 0.9692(3) -0.1180(2) 0.0680(9) Uani 1 1 d . . . . .
O18 O 0.2759(2) 0.7963(2) 0.0022(2) 0.0503(7) Uani 1 1 d . . . . .
Pr1 Pr 0.33306(2) 0.80026(2) 0.37572(2) 0.03254(6) Uani 1 1 d . . . . .
Pr2 Pr 0.19755(2) 0.72757(2) 0.19475(2) 0.03039(6) Uani 1 1 d . . . . .
C37 C 0.2220(6) 0.3215(8) 0.6924(6) 0.167(4) Uani 1 1 d . . . . .
H37A H 0.2763 0.3604 0.6918 0.250 Uiso 1 1 calc GR . . . .
H37B H 0.2460 0.2426 0.7195 0.250 Uiso 1 1 calc GR . . . .
H37C H 0.1665 0.3335 0.7369 0.250 Uiso 1 1 calc GR . . . .
C38 C 0.1888(6) 0.3618(5) 0.5892(6) 0.117(3) Uani 1 1 d . . . . .
H38A H 0.1333 0.3229 0.5904 0.141 Uiso 1 1 calc R . . . .
H38B H 0.2440 0.3456 0.5456 0.141 Uiso 1 1 calc R . . . .
O9 O 0.1547(3) 0.4809(3) 0.5418(3) 0.0891(12) Uani 1 1 d . . . . .
H9 H 0.1007 0.4936 0.5705 0.134 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.422(6) . ?
C1 C6 1.398(5) . ?
C1 C7 1.402(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.343(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.428(6) . ?
C6 N3 1.346(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.356(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.406(5) . ?
C9 C10 1.467(5) . ?
C9 N3 1.329(4) . ?
C10 H10 0.9300 . ?
C10 N4 1.263(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.489(5) . ?
C11 N4 1.468(5) . ?
C12 C13 1.389(5) . ?
C12 C17 1.393(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(5) . ?
C16 C17 1.389(5) . ?
C16 O7 1.394(5) . ?
C17 O8 1.353(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 O7 1.437(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.363(6) . ?
C19 C24 1.426(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.397(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.348(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.421(6) . ?
C23 C24 1.408(5) . ?
C23 C25 1.403(6) . ?
C24 N1 1.358(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.360(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(5) . ?
C27 C28 1.474(5) . ?
C27 N1 1.335(4) . ?
C28 H28 0.9300 . ?
C28 N2 1.262(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.492(5) . ?
C29 N2 1.473(4) . ?
C30 C31 1.393(5) . ?
C30 C35 1.395(5) . ?
C31 C32 1.392(5) . ?
C31 O12 1.352(4) . ?
C32 C33 1.381(5) . ?
C32 O13 1.394(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.370(6) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 O13 1.435(4) . ?
N1 Pr1 2.785(3) . ?
N2 Pr1 2.602(3) . ?
N3 Pr2 2.785(3) . ?
N4 Pr2 2.620(3) . ?
N5 O11 1.257(4) . ?
N5 O14 1.217(4) . ?
N5 O15 1.266(4) . ?
N5 Pr2 2.976(4) . ?
N6 O16 1.261(4) . ?
N6 O17 1.221(4) . ?
N6 O18 1.257(4) . ?
N7 O1 1.264(4) . ?
N7 O2 1.260(4) . ?
N7 O3 1.221(4) . ?
N7 Pr1 2.984(3) . ?
N8 O4 1.265(4) . ?
N8 O5 1.221(4) . ?
N8 O6 1.245(4) . ?
O1 Pr1 2.552(3) . ?
O2 Pr1 2.593(3) . ?
O4 Pr1 2.518(3) . ?
O6 Pr1 2.695(3) . ?
O7 Pr1 2.667(2) . ?
O8 Pr1 2.406(2) . ?
O8 Pr2 2.359(2) . ?
O10 H10A 0.834(19) . ?
O10 H10B 0.848(19) . ?
O10 Pr1 2.723(3) . ?
O10 Pr2 2.722(3) . ?
O11 Pr2 2.548(3) . ?
O12 Pr1 2.384(2) . ?
O12 Pr2 2.388(2) . ?
O13 Pr2 2.745(2) . ?
O15 Pr2 2.562(3) . ?
O16 Pr2 2.621(3) . ?
O18 Pr2 2.606(3) . ?
Pr1 Pr2 3.8017(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C38 1.392(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 O9 1.441(7) . ?
O9 H9 0.8200 . ?

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
C6 C1 C2 120.9(5) . . ?
C6 C1 C7 116.9(4) . . ?
C7 C1 C2 122.3(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.5(5) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 116.8(4) . . ?
N3 C6 C1 124.4(4) . . ?
N3 C6 C5 118.6(4) . . ?
C1 C7 H7 120.2 . . ?
C8 C7 C1 119.7(4) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 118.7(4) . . ?
N3 C9 C8 123.4(4) . . ?
N3 C9 C10 117.7(3) . . ?
C9 C10 H10 119.1 . . ?
N4 C10 C9 121.8(3) . . ?
N4 C10 H10 119.1 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
N4 C11 H11A 109.0 . . ?
N4 C11 H11B 109.0 . . ?
N4 C11 C12 113.0(3) . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 C17 119.3(4) . . ?
C17 C12 C11 118.5(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 O7 124.5(4) . . ?
C17 C16 O7 114.3(3) . . ?
C16 C17 C12 119.1(3) . . ?
O8 C17 C12 121.0(3) . . ?
O8 C17 C16 119.8(3) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C24 120.4(4) . . ?
C24 C19 H19 119.8 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.7(4) . . ?
C25 C23 C22 123.0(4) . . ?
C25 C23 C24 117.3(4) . . ?
C23 C24 C19 118.0(4) . . ?
N1 C24 C19 118.6(3) . . ?
N1 C24 C23 123.3(3) . . ?
C23 C25 H25 120.3 . . ?
C26 C25 C23 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.3(4) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 119.3(3) . . ?
N1 C27 C26 123.8(4) . . ?
N1 C27 C28 116.9(3) . . ?
C27 C28 H28 119.3 . . ?
N2 C28 C27 121.4(3) . . ?
N2 C28 H28 119.3 . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
N2 C29 C30 110.7(3) . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 C35 119.3(4) . . ?
C35 C30 C29 121.9(4) . . ?
C32 C31 C30 119.3(3) . . ?
O12 C31 C30 121.1(3) . . ?
O12 C31 C32 119.6(3) . . ?
C31 C32 O13 114.6(3) . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 O13 124.2(4) . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.7(4) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 119.4 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.3(4) . . ?
C34 C35 H35 119.9 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O13 C36 H36A 109.5 . . ?
O13 C36 H36B 109.5 . . ?
O13 C36 H36C 109.5 . . ?
C24 N1 Pr1 126.4(2) . . ?
C27 N1 C24 116.5(3) . . ?
C27 N1 Pr1 113.1(2) . . ?
C28 N2 C29 118.3(3) . . ?
C28 N2 Pr1 121.6(2) . . ?
C29 N2 Pr1 120.0(2) . . ?
C6 N3 Pr2 127.2(2) . . ?
C9 N3 C6 116.6(3) . . ?
C9 N3 Pr2 116.1(2) . . ?
C10 N4 C11 117.6(3) . . ?
C10 N4 Pr2 122.3(2) . . ?
C11 N4 Pr2 120.0(2) . . ?
O11 N5 O15 116.9(3) . . ?
O11 N5 Pr2 58.18(19) . . ?
O14 N5 O11 121.8(4) . . ?
O14 N5 O15 121.3(4) . . ?
O14 N5 Pr2 176.0(3) . . ?
O15 N5 Pr2 58.89(19) . . ?
O17 N6 O16 121.0(4) . . ?
O17 N6 O18 122.4(4) . . ?
O18 N6 O16 116.6(3) . . ?
O1 N7 Pr1 58.09(18) . . ?
O2 N7 O1 117.2(3) . . ?
O2 N7 Pr1 59.93(18) . . ?
O3 N7 O1 120.8(4) . . ?
O3 N7 O2 122.0(4) . . ?
O3 N7 Pr1 170.0(3) . . ?
O5 N8 O4 120.3(4) . . ?
O5 N8 O6 122.2(4) . . ?
O6 N8 O4 117.4(3) . . ?
N7 O1 Pr1 97.0(2) . . ?
N7 O2 Pr1 95.2(2) . . ?
N8 O4 Pr1 101.0(2) . . ?
N8 O6 Pr1 93.0(2) . . ?
C16 O7 C18 115.8(3) . . ?
C16 O7 Pr1 111.6(2) . . ?
C18 O7 Pr1 132.2(2) . . ?
C17 O8 Pr1 118.7(2) . . ?
C17 O8 Pr2 132.6(2) . . ?
Pr2 O8 Pr1 105.85(8) . . ?
H10A O10 H10B 103(4) . . ?
Pr1 O10 H10A 115(3) . . ?
Pr1 O10 H10B 121(3) . . ?
Pr2 O10 H10A 114(3) . . ?
Pr2 O10 H10B 115(3) . . ?
Pr2 O10 Pr1 88.55(8) . . ?
N5 O11 Pr2 97.0(2) . . ?
C31 O12 Pr1 130.1(2) . . ?
C31 O12 Pr2 120.8(2) . . ?
Pr1 O12 Pr2 105.62(8) . . ?
C32 O13 C36 116.4(3) . . ?
C32 O13 Pr2 110.3(2) . . ?
C36 O13 Pr2 132.9(2) . . ?
N5 O15 Pr2 96.1(2) . . ?
N6 O16 Pr2 97.0(2) . . ?
N6 O18 Pr2 97.8(2) . . ?
N1 Pr1 N7 64.09(9) . . ?
N1 Pr1 Pr2 167.81(6) . . ?
N2 Pr1 N1 61.40(9) . . ?
N2 Pr1 N7 89.01(10) . . ?
N2 Pr1 O6 66.49(10) . . ?
N2 Pr1 O7 160.33(9) . . ?
N2 Pr1 O10 126.11(9) . . ?
N2 Pr1 Pr2 106.66(7) . . ?
N7 Pr1 Pr2 115.64(6) . . ?
O1 Pr1 N1 67.82(9) . . ?
O1 Pr1 N2 110.67(9) . . ?
O1 Pr1 N7 24.87(9) . . ?
O1 Pr1 O2 49.50(9) . . ?
O1 Pr1 O6 157.15(10) . . ?
O1 Pr1 O7 69.82(9) . . ?
O1 Pr1 O10 71.85(9) . . ?
O1 Pr1 Pr2 117.56(7) . . ?
O2 Pr1 N1 69.78(9) . . ?
O2 Pr1 N2 70.07(9) . . ?
O2 Pr1 N7 24.86(9) . . ?
O2 Pr1 O6 136.35(10) . . ?
O2 Pr1 O7 117.57(9) . . ?
O2 Pr1 O10 75.29(9) . . ?
O2 Pr1 Pr2 104.78(6) . . ?
O4 Pr1 N1 71.63(9) . . ?
O4 Pr1 N2 94.22(10) . . ?
O4 Pr1 N7 127.14(9) . . ?
O4 Pr1 O1 111.35(9) . . ?
O4 Pr1 O2 141.27(9) . . ?
O4 Pr1 O6 48.46(9) . . ?
O4 Pr1 O7 68.39(9) . . ?
O4 Pr1 O10 136.70(9) . . ?
O4 Pr1 Pr2 113.72(7) . . ?
O6 Pr1 N1 92.70(10) . . ?
O6 Pr1 N7 152.85(10) . . ?
O6 Pr1 O10 129.17(10) . . ?
O6 Pr1 Pr2 83.95(7) . . ?
O7 Pr1 N1 102.85(9) . . ?
O7 Pr1 N7 94.35(10) . . ?
O7 Pr1 O6 105.00(9) . . ?
O7 Pr1 O10 73.30(9) . . ?
O7 Pr1 Pr2 89.34(6) . . ?
O8 Pr1 N1 151.61(8) . . ?
O8 Pr1 N2 125.59(9) . . ?
O8 Pr1 N7 136.66(9) . . ?
O8 Pr1 O1 121.82(9) . . ?
O8 Pr1 O2 137.98(9) . . ?
O8 Pr1 O4 80.18(9) . . ?
O8 Pr1 O6 70.25(9) . . ?
O8 Pr1 O7 62.37(8) . . ?
O8 Pr1 O10 64.41(8) . . ?
O8 Pr1 Pr2 36.65(5) . . ?
O10 Pr1 N1 137.92(9) . . ?
O10 Pr1 N7 74.31(9) . . ?
O10 Pr1 Pr2 45.71(6) . . ?
O12 Pr1 N1 130.63(8) . . ?
O12 Pr1 N2 70.98(9) . . ?
O12 Pr1 N7 104.52(9) . . ?
O12 Pr1 O1 122.21(9) . . ?
O12 Pr1 O2 82.97(8) . . ?
O12 Pr1 O4 126.34(9) . . ?
O12 Pr1 O6 79.29(9) . . ?
O12 Pr1 O7 126.37(8) . . ?
O12 Pr1 O8 69.94(7) . . ?
O12 Pr1 O10 64.83(8) . . ?
O12 Pr1 Pr2 37.23(5) . . ?
N3 Pr2 N5 69.62(9) . . ?
N3 Pr2 Pr1 167.37(6) . . ?
N4 Pr2 N3 61.16(9) . . ?
N4 Pr2 N5 89.92(10) . . ?
N4 Pr2 O10 126.86(9) . . ?
N4 Pr2 O13 162.02(9) . . ?
N4 Pr2 O16 65.05(9) . . ?
N4 Pr2 Pr1 106.43(7) . . ?
N5 Pr2 Pr1 114.80(7) . . ?
O8 Pr2 N3 131.09(8) . . ?
O8 Pr2 N4 70.76(9) . . ?
O8 Pr2 N5 103.32(9) . . ?
O8 Pr2 O10 64.98(8) . . ?
O8 Pr2 O11 82.28(9) . . ?
O8 Pr2 O12 70.65(8) . . ?
O8 Pr2 O13 124.95(8) . . ?
O8 Pr2 O15 122.52(9) . . ?
O8 Pr2 O16 84.44(9) . . ?
O8 Pr2 O18 129.74(9) . . ?
O8 Pr2 Pr1 37.50(5) . . ?
O10 Pr2 N3 142.54(9) . . ?
O10 Pr2 N5 73.71(9) . . ?
O10 Pr2 O13 70.99(8) . . ?
O10 Pr2 Pr1 45.74(6) . . ?
O11 Pr2 N3 74.29(9) . . ?
O11 Pr2 N4 70.52(9) . . ?
O11 Pr2 N5 24.78(9) . . ?
O11 Pr2 O10 75.72(9) . . ?
O11 Pr2 O13 117.20(9) . . ?
O11 Pr2 O15 49.77(9) . . ?
O11 Pr2 O16 135.55(9) . . ?
O11 Pr2 O18 141.39(9) . . ?
O11 Pr2 Pr1 104.72(7) . . ?
O12 Pr2 N3 146.77(8) . . ?
O12 Pr2 N4 124.79(9) . . ?
O12 Pr2 N5 136.60(9) . . ?
O12 Pr2 O10 64.79(8) . . ?
O12 Pr2 O11 138.65(9) . . ?
O12 Pr2 O13 61.48(8) . . ?
O12 Pr2 O15 123.06(9) . . ?
O12 Pr2 O16 73.33(9) . . ?
O12 Pr2 O18 78.72(8) . . ?
O12 Pr2 Pr1 37.15(5) . . ?
O13 Pr2 N3 103.95(8) . . ?
O13 Pr2 N5 94.06(9) . . ?
O13 Pr2 Pr1 87.79(6) . . ?
O15 Pr2 N3 70.68(9) . . ?
O15 Pr2 N4 110.66(9) . . ?
O15 Pr2 N5 25.03(9) . . ?
O15 Pr2 O10 72.94(9) . . ?
O15 Pr2 O13 69.98(8) . . ?
O15 Pr2 O16 150.89(10) . . ?
O15 Pr2 O18 107.48(9) . . ?
O15 Pr2 Pr1 118.67(7) . . ?
O16 Pr2 N3 83.39(9) . . ?
O16 Pr2 N5 150.06(10) . . ?
O16 Pr2 O10 134.06(9) . . ?
O16 Pr2 O13 105.15(8) . . ?
O16 Pr2 Pr1 89.11(7) . . ?
O18 Pr2 N3 68.08(9) . . ?
O18 Pr2 N4 97.68(9) . . ?
O18 Pr2 N5 125.97(10) . . ?
O18 Pr2 O10 133.08(9) . . ?
O18 Pr2 O13 65.92(8) . . ?
O18 Pr2 O16 48.38(9) . . ?
O18 Pr2 Pr1 113.89(6) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C37 C38 O9 112.6(7) . . ?
H38A C38 H38B 107.8 . . ?
O9 C38 H38A 109.1 . . ?
O9 C38 H38B 109.1 . . ?
C38 O9 H9 109.5 . . ?

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

data_t_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1542363'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_audit_creation_date             2017-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H33 N9 Nd2 O16, C2 H3 N'
_chemical_formula_sum            'C40 H36 N10 Nd2 O16'
_chemical_formula_weight         1201.27
_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 21/c '
_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                   10.919(2)
_cell_length_b                   17.787(4)
_cell_length_c                   23.397(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.12(3)
_cell_angle_gamma                90
_cell_volume                     4442.8(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23068
_cell_measurement_temperature    223.1500
_cell_measurement_theta_max      34.7797
_cell_measurement_theta_min      2.1170
_shelx_estimated_absorpt_T_max   0.619
_shelx_estimated_absorpt_T_min   0.329
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
'Jacobson, R.(1998) Private communication'
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17698
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.780
_diffrn_ambient_temperature      223.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 34.9663
	          2theta: -19.9945
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_number_total             17365
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0762
_diffrn_orient_matrix_UB_12      -0.0483
_diffrn_orient_matrix_UB_13      -0.0251
_diffrn_orient_matrix_UB_21      -0.0297
_diffrn_orient_matrix_UB_22      0.0260
_diffrn_orient_matrix_UB_23      0.0400
_diffrn_orient_matrix_UB_31      -0.0178
_diffrn_orient_matrix_UB_32      0.0261
_diffrn_orient_matrix_UB_33      -0.0302
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7048
_reflns_number_total             7808
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.794
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.373
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         7808
_refine_ls_number_restraints     2676
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.060
_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)+(0.0660P)²+11.6041P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1283
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within
8.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C29(H29a,H29b)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C28(H28),
  C31(H31), C32(H32), C33(H33)
3.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C36(H36a,H36b,H36c), C38(H38a,H38b,H38c), C39(H39a,H39b,
 H39c)
;
_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
Nd01 Nd 0.29480(3) 0.60323(2) 0.32125(2) 0.01431(11) Uani 1 1 d . . . . .
Nd02 Nd 0.53728(3) 0.75274(2) 0.40373(2) 0.01370(11) Uani 1 1 d . . . . .
O1 O 0.3321(4) 0.8226(2) 0.40001(17) 0.0193(9) Uani 1 1 d . . . . .
O2 O 0.4230(4) 0.8417(2) 0.32738(17) 0.0196(9) Uani 1 1 d . . . . .
O3 O 0.2456(4) 0.8965(2) 0.32850(19) 0.0236(10) Uani 1 1 d . . . . .
O4 O 0.4883(4) 0.6700(2) 0.32118(17) 0.0157(8) Uani 1 1 d . . . . .
O5 O 0.3770(4) 0.6641(2) 0.41388(16) 0.0148(8) Uani 1 1 d . . . . .
O6 O 0.1570(5) 0.5166(3) 0.3714(2) 0.0345(12) Uani 1 1 d . . . . .
O7 O 0.3531(5) 0.4908(3) 0.3919(2) 0.0331(11) Uani 1 1 d . . . . .
O8 O 0.2239(6) 0.4212(3) 0.4270(3) 0.0589(18) Uani 1 1 d . . . . .
O9 O 0.0828(4) 0.5833(2) 0.25487(18) 0.0231(9) Uani 1 1 d . . . . .
O10 O 0.0363(5) 0.4945(3) 0.1903(2) 0.0342(12) Uani 1 1 d . . . . .
O11 O 0.2199(4) 0.4971(2) 0.24958(19) 0.0262(10) Uani 1 1 d . . . . .
O12 O 0.4835(4) 0.5244(2) 0.30172(19) 0.0213(9) Uani 1 1 d . . . . .
O13 O 0.2788(5) 0.7649(3) 0.1909(2) 0.0348(12) Uani 1 1 d . . . . .
O14 O 0.3011(4) 0.6477(2) 0.21822(17) 0.0211(9) Uani 1 1 d . . . . .
O15 O 0.2309(4) 0.7290(2) 0.27259(17) 0.0184(9) Uani 1 1 d . . . . .
O16 O 0.1366(4) 0.6740(2) 0.36772(17) 0.0205(9) Uani 1 1 d . . . . .
N2 N 0.2441(6) 0.4749(3) 0.3976(2) 0.0331(14) Uani 1 1 d . . . . .
N3 N 0.1107(5) 0.5244(3) 0.2305(2) 0.0243(12) Uani 1 1 d . . . . .
N4 N 0.2708(5) 0.7155(3) 0.2261(2) 0.0209(11) Uani 1 1 d . . . . .
N5 N 0.3294(5) 0.8548(3) 0.3511(2) 0.0174(11) Uani 1 1 d . . . . .
N6 N 0.6756(5) 0.7914(3) 0.3321(2) 0.0168(10) Uani 1 1 d . . . . .
N7 N 0.5851(4) 0.8866(3) 0.4693(2) 0.0145(10) Uani 1 1 d . . . . .
N8 N 0.7928(5) 0.7966(3) 0.4468(2) 0.0166(10) Uani 1 1 d . . . . .
N9 N 0.5264(5) 0.7486(3) 0.5125(2) 0.0178(11) Uani 1 1 d . . . . .
N10 N 0.6698(6) 0.6341(3) 0.4345(2) 0.0282(13) Uani 1 1 d . . . . .
C1 C 0.6341(6) 1.0393(3) 0.3722(3) 0.0201(10) Uani 1 1 d . U . . .
H1 H 0.6236 1.0480 0.3322 0.024 Uiso 1 1 calc R . . . .
C2 C 0.6824(6) 1.0973(3) 0.4123(3) 0.0206(10) Uani 1 1 d . U . . .
H2 H 0.7022 1.1439 0.3987 0.025 Uiso 1 1 calc R . . . .
C3 C 0.6995(6) 1.0841(3) 0.4705(3) 0.0209(10) Uani 1 1 d . U . . .
H3 H 0.7307 1.1222 0.4967 0.025 Uiso 1 1 calc R . . . .
C4 C 0.6705(6) 1.0129(3) 0.4921(3) 0.0182(9) Uani 1 1 d . U . . .
C5 C 0.6198(6) 0.9555(3) 0.4517(3) 0.0185(9) Uani 1 1 d . U . . .
C6 C 0.6032(6) 0.9712(3) 0.3914(3) 0.0198(9) Uani 1 1 d . U . . .
H6 H 0.5704 0.9342 0.3643 0.024 Uiso 1 1 calc R . . . .
C7 C 0.6877(6) 0.9971(3) 0.5520(3) 0.0204(9) Uani 1 1 d . U . . .
H7 H 0.7251 1.0322 0.5796 0.024 Uiso 1 1 calc R . . . .
C8 C 0.6486(6) 0.9292(3) 0.5692(3) 0.0189(9) Uani 1 1 d . U . . .
H8 H 0.6563 0.9184 0.6087 0.023 Uiso 1 1 calc R . . . .
C9 C 0.5969(6) 0.8761(3) 0.5265(3) 0.0187(8) Uani 1 1 d . U . . .
C10 C 0.5556(6) 0.8042(3) 0.5465(3) 0.0196(9) Uani 1 1 d . U . . .
H10 H 0.5507 0.7992 0.5855 0.024 Uiso 1 1 calc R . . . .
C11 C 0.4787(6) 0.6793(3) 0.5355(3) 0.0207(9) Uani 1 1 d . U . . .
H11A H 0.4959 0.6804 0.5779 0.025 Uiso 1 1 calc R . . . .
H11B H 0.5188 0.6353 0.5232 0.025 Uiso 1 1 calc R . . . .
C12 C 0.3395(6) 0.6767(3) 0.5115(3) 0.0192(9) Uani 1 1 d . U . . .
C13 C 0.2969(6) 0.6716(3) 0.4511(3) 0.0188(9) Uani 1 1 d . U . . .
C14 C 0.1686(6) 0.6773(3) 0.4279(3) 0.0203(10) Uani 1 1 d . U . . .
C15 C 0.0832(7) 0.6851(4) 0.4639(3) 0.0262(12) Uani 1 1 d . U . . .
H15 H -0.0022 0.6879 0.4480 0.031 Uiso 1 1 calc R . . . .
C16 C 0.1275(6) 0.6888(4) 0.5243(3) 0.0232(11) Uani 1 1 d . U . . .
H16 H 0.0715 0.6937 0.5491 0.028 Uiso 1 1 calc R . . . .
C17 C 0.2551(6) 0.6850(3) 0.5473(3) 0.0216(10) Uani 1 1 d . U . . .
H17 H 0.2843 0.6881 0.5876 0.026 Uiso 1 1 calc R . . . .
C18 C 0.0119(7) 0.6971(5) 0.3395(3) 0.0371(16) Uani 1 1 d . U . . .
H18A H 0.0035 0.6950 0.2978 0.056 Uiso 1 1 calc GR . . . .
H18B H -0.0025 0.7477 0.3509 0.056 Uiso 1 1 calc GR . . . .
H18C H -0.0482 0.6641 0.3509 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.8716(6) 0.7591(3) 0.6034(3) 0.0223(10) Uani 1 1 d . U . . .
H19 H 0.8508 0.7250 0.6300 0.027 Uiso 1 1 calc R . . . .
C20 C 0.9567(6) 0.8187(4) 0.6235(3) 0.0242(10) Uani 1 1 d . U . . .
H20 H 0.9881 0.8248 0.6634 0.029 Uiso 1 1 calc R . . . .
C21 C 0.9921(6) 0.8663(4) 0.5850(3) 0.0247(10) Uani 1 1 d . U . . .
H21 H 1.0497 0.9041 0.5986 0.030 Uiso 1 1 calc R . . . .
C22 C 0.9429(6) 0.8595(3) 0.5245(3) 0.0216(9) Uani 1 1 d . U . . .
C23 C 0.8519(6) 0.8032(3) 0.5049(3) 0.0197(9) Uani 1 1 d . U . . .
C24 C 0.8208(6) 0.7519(3) 0.5456(3) 0.0206(9) Uani 1 1 d . U . . .
H24 H 0.7651 0.7129 0.5327 0.025 Uiso 1 1 calc R . . . .
C25 C 0.9815(6) 0.9045(3) 0.4824(3) 0.0227(9) Uani 1 1 d . U . . .
H25 H 1.0426 0.9410 0.4940 0.027 Uiso 1 1 calc R . . . .
C26 C 0.9294(6) 0.8950(3) 0.4243(3) 0.0215(9) Uani 1 1 d . U . . .
H26 H 0.9570 0.9231 0.3959 0.026 Uiso 1 1 calc R . . . .
C27 C 0.8326(6) 0.8413(3) 0.4085(3) 0.0194(9) Uani 1 1 d . U . . .
C28 C 0.7744(6) 0.8312(3) 0.3464(3) 0.0198(9) Uani 1 1 d . U . . .
H28 H 0.8095 0.8536 0.3178 0.024 Uiso 1 1 calc R . . . .
C29 C 0.6307(6) 0.7737(3) 0.2696(3) 0.0192(9) Uani 1 1 d . U . . .
H29A H 0.6809 0.7999 0.2463 0.023 Uiso 1 1 calc R . . . .
H29B H 0.5442 0.7894 0.2568 0.023 Uiso 1 1 calc R . . . .
C30 C 0.6416(6) 0.6897(3) 0.2624(2) 0.0185(9) Uani 1 1 d . U . . .
C31 C 0.7267(6) 0.6587(3) 0.2324(2) 0.0194(10) Uani 1 1 d . U . . .
H31 H 0.7788 0.6901 0.2164 0.023 Uiso 1 1 calc R . . . .
C32 C 0.7348(6) 0.5812(3) 0.2261(3) 0.0211(11) Uani 1 1 d . U . . .
H32 H 0.7938 0.5608 0.2071 0.025 Uiso 1 1 calc R . . . .
C33 C 0.6548(6) 0.5346(4) 0.2484(3) 0.0211(11) Uani 1 1 d . U . . .
H33 H 0.6573 0.4829 0.2429 0.025 Uiso 1 1 calc R . . . .
C34 C 0.5705(6) 0.5653(3) 0.2789(3) 0.0200(10) Uani 1 1 d . U . . .
C35 C 0.5660(6) 0.6429(3) 0.2883(2) 0.0178(9) Uani 1 1 d . U . . .
C36 C 0.4854(7) 0.4439(3) 0.2939(3) 0.0291(13) Uani 1 1 d . U . . .
H36A H 0.4211 0.4212 0.3105 0.044 Uiso 1 1 calc GR . . . .
H36B H 0.5656 0.4244 0.3130 0.044 Uiso 1 1 calc GR . . . .
H36C H 0.4707 0.4324 0.2529 0.044 Uiso 1 1 calc GR . . . .
C37 C 0.7486(7) 0.5885(4) 0.4356(3) 0.0350(10) Uani 1 1 d . U . . .
C38 C 0.8173(9) 0.5190(5) 0.4403(4) 0.0590(18) Uani 1 1 d . U . . .
H38A H 0.8400 0.5081 0.4036 0.088 Uiso 1 1 calc GR . . . .
H38B H 0.7662 0.4790 0.4499 0.088 Uiso 1 1 calc GR . . . .
H38C H 0.8918 0.5234 0.4703 0.088 Uiso 1 1 calc GR . . . .
N1 N 0.0809(7) 0.3286(4) 0.2668(3) 0.0418(16) Uani 1 1 d . . . . .
C39 C -0.0805(7) 0.4082(4) 0.3058(3) 0.0337(15) Uani 1 1 d . U . . .
H39C H -0.0909 0.4561 0.2865 0.050 Uiso 1 1 calc GR . . . .
H39A H -0.0499 0.4155 0.3470 0.050 Uiso 1 1 calc GR . . . .
H39B H -0.1596 0.3826 0.2994 0.050 Uiso 1 1 calc GR . . . .
C40 C 0.0083(6) 0.3635(4) 0.2825(3) 0.0258(13) Uani 1 1 d . 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
Nd01 O4 2.424(4) . ?
Nd01 O5 2.421(4) . ?
Nd01 O6 2.600(5) . ?
Nd01 O7 2.587(4) . ?
Nd01 O9 2.527(4) . ?
Nd01 O11 2.544(4) . ?
Nd01 O12 2.611(4) . ?
Nd01 O14 2.552(4) . ?
Nd01 O15 2.540(4) . ?
Nd01 O16 2.557(4) . ?
Nd01 N3 2.953(5) . ?
Nd01 N4 2.961(5) . ?
Nd02 O1 2.547(4) . ?
Nd02 O2 2.513(4) . ?
Nd02 O4 2.398(4) . ?
Nd02 O5 2.404(4) . ?
Nd02 N5 2.965(5) . ?
Nd02 N6 2.575(5) . ?
Nd02 N7 2.820(5) . ?
Nd02 N8 2.869(5) . ?
Nd02 N9 2.572(5) . ?
Nd02 N10 2.574(5) . ?
O1 N5 1.275(6) . ?
O2 N5 1.282(6) . ?
O3 N5 1.210(6) . ?
O4 C35 1.348(7) . ?
O5 C13 1.365(7) . ?
O6 N2 1.260(8) . ?
O7 N2 1.258(8) . ?
O8 N2 1.223(7) . ?
O9 N3 1.260(7) . ?
O10 N3 1.229(7) . ?
O11 N3 1.278(7) . ?
O12 C34 1.389(7) . ?
O12 C36 1.445(7) . ?
O13 N4 1.221(7) . ?
O14 N4 1.274(6) . ?
O15 N4 1.276(6) . ?
O16 C14 1.380(7) . ?
O16 C18 1.443(8) . ?
N6 C28 1.275(8) . ?
N6 C29 1.475(7) . ?
N7 C5 1.372(7) . ?
N7 C9 1.332(7) . ?
N8 C23 1.382(8) . ?
N8 C27 1.336(8) . ?
N9 C10 1.267(8) . ?
N9 C11 1.484(8) . ?
N10 C37 1.179(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.419(8) . ?
C1 C6 1.359(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.424(8) . ?
C4 C5 1.422(8) . ?
C4 C7 1.402(8) . ?
C5 C6 1.413(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.369(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.403(8) . ?
C9 C10 1.464(8) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.507(8) . ?
C12 C13 1.393(8) . ?
C12 C17 1.378(8) . ?
C13 C14 1.396(9) . ?
C14 C15 1.388(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(9) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.422(9) . ?
C19 C24 1.356(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.351(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.411(9) . ?
C22 C23 1.418(9) . ?
C22 C25 1.401(9) . ?
C23 C24 1.409(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.371(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.415(9) . ?
C27 C28 1.469(8) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.511(8) . ?
C30 C31 1.391(8) . ?
C30 C35 1.398(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.392(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(8) . ?
C34 C35 1.401(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.439(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N1 C40 1.129(9) . ?
C39 H39C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 C40 1.445(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Nd01 O6 151.41(15) . . ?
O4 Nd01 O7 106.35(15) . . ?
O4 Nd01 O9 138.98(14) . . ?
O4 Nd01 O11 121.52(14) . . ?
O4 Nd01 O12 62.79(13) . . ?
O4 Nd01 O14 69.58(14) . . ?
O4 Nd01 O15 74.09(13) . . ?
O4 Nd01 O16 115.21(13) . . ?
O4 Nd01 N3 133.94(14) . . ?
O4 Nd01 N4 66.96(14) . . ?
O5 Nd01 O4 67.79(13) . . ?
O5 Nd01 O6 90.13(14) . . ?
O5 Nd01 O7 77.22(14) . . ?
O5 Nd01 O9 137.10(14) . . ?
O5 Nd01 O11 158.41(14) . . ?
O5 Nd01 O12 103.83(14) . . ?
O5 Nd01 O14 128.95(13) . . ?
O5 Nd01 O15 91.29(13) . . ?
O5 Nd01 O16 63.62(13) . . ?
O5 Nd01 N3 157.60(15) . . ?
O5 Nd01 N4 109.20(13) . . ?
O6 Nd01 O12 108.27(15) . . ?
O6 Nd01 N3 70.84(15) . . ?
O6 Nd01 N4 140.44(16) . . ?
O7 Nd01 O6 48.81(17) . . ?
O7 Nd01 O12 66.38(15) . . ?
O7 Nd01 N3 97.54(15) . . ?
O7 Nd01 N4 166.56(16) . . ?
O9 Nd01 O6 69.62(15) . . ?
O9 Nd01 O7 110.78(15) . . ?
O9 Nd01 O11 50.55(14) . . ?
O9 Nd01 O12 118.17(14) . . ?
O9 Nd01 O14 70.48(14) . . ?
O9 Nd01 O15 73.62(14) . . ?
O9 Nd01 O16 73.55(14) . . ?
O9 Nd01 N3 25.08(15) . . ?
O9 Nd01 N4 73.00(14) . . ?
O11 Nd01 O6 73.78(15) . . ?
O11 Nd01 O7 81.32(15) . . ?
O11 Nd01 O12 69.05(14) . . ?
O11 Nd01 O14 71.11(14) . . ?
O11 Nd01 O16 119.55(15) . . ?
O11 Nd01 N3 25.52(14) . . ?
O11 Nd01 N4 92.28(14) . . ?
O12 Nd01 N3 93.58(15) . . ?
O12 Nd01 N4 100.32(14) . . ?
O14 Nd01 O6 137.99(15) . . ?
O14 Nd01 O7 142.31(15) . . ?
O14 Nd01 O12 79.78(14) . . ?
O14 Nd01 O16 113.80(13) . . ?
O14 Nd01 N3 67.50(14) . . ?
O14 Nd01 N4 25.35(13) . . ?
O15 Nd01 O6 126.43(15) . . ?
O15 Nd01 O7 167.03(15) . . ?
O15 Nd01 O11 109.77(14) . . ?
O15 Nd01 O12 123.17(13) . . ?
O15 Nd01 O14 50.42(13) . . ?
O15 Nd01 O16 67.09(13) . . ?
O15 Nd01 N3 90.82(14) . . ?
O15 Nd01 N4 25.38(13) . . ?
O16 Nd01 O6 66.00(15) . . ?
O16 Nd01 O7 101.91(15) . . ?
O16 Nd01 O12 165.28(13) . . ?
O16 Nd01 N3 96.94(15) . . ?
O16 Nd01 N4 91.52(14) . . ?
N3 Nd01 N4 80.82(14) . . ?
O1 Nd02 Nd01 79.48(9) . . ?
O1 Nd02 N5 25.33(13) . . ?
O1 Nd02 N6 118.65(14) . . ?
O1 Nd02 N7 70.62(14) . . ?
O1 Nd02 N8 131.53(13) . . ?
O1 Nd02 N9 79.92(14) . . ?
O1 Nd02 N10 148.01(17) . . ?
O2 Nd02 Nd01 83.97(10) . . ?
O2 Nd02 O1 50.72(13) . . ?
O2 Nd02 N5 25.40(13) . . ?
O2 Nd02 N6 68.92(14) . . ?
O2 Nd02 N7 82.12(14) . . ?
O2 Nd02 N8 112.30(14) . . ?
O2 Nd02 N9 127.01(14) . . ?
O2 Nd02 N10 151.73(16) . . ?
O4 Nd02 Nd01 35.05(9) . . ?
O4 Nd02 O1 103.06(13) . . ?
O4 Nd02 O2 79.66(13) . . ?
O4 Nd02 O5 68.47(13) . . ?
O4 Nd02 N5 91.10(13) . . ?
O4 Nd02 N6 72.63(14) . . ?
O4 Nd02 N7 160.17(13) . . ?
O4 Nd02 N8 119.08(14) . . ?
O4 Nd02 N9 136.90(14) . . ?
O4 Nd02 N10 74.88(15) . . ?
O5 Nd02 Nd01 35.02(9) . . ?
O5 Nd02 O1 70.71(13) . . ?
O5 Nd02 O2 102.71(14) . . ?
O5 Nd02 N5 86.14(14) . . ?
O5 Nd02 N6 141.10(14) . . ?
O5 Nd02 N7 123.72(13) . . ?
O5 Nd02 N8 144.93(13) . . ?
O5 Nd02 N9 72.42(14) . . ?
O5 Nd02 N10 79.24(17) . . ?
N5 Nd02 Nd01 80.39(9) . . ?
N6 Nd02 Nd01 106.60(11) . . ?
N6 Nd02 N5 93.92(15) . . ?
N6 Nd02 N7 93.54(14) . . ?
N6 Nd02 N8 59.72(15) . . ?
N7 Nd02 Nd01 149.41(10) . . ?
N7 Nd02 N5 75.38(13) . . ?
N7 Nd02 N8 61.58(14) . . ?
N8 Nd02 Nd01 148.87(9) . . ?
N8 Nd02 N5 125.64(13) . . ?
N9 Nd02 Nd01 107.34(11) . . ?
N9 Nd02 N5 103.78(15) . . ?
N9 Nd02 N6 143.79(16) . . ?
N9 Nd02 N7 61.84(14) . . ?
N9 Nd02 N8 84.48(15) . . ?
N9 Nd02 N10 80.81(17) . . ?
N10 Nd02 Nd01 82.24(12) . . ?
N10 Nd02 N5 162.62(16) . . ?
N10 Nd02 N6 91.64(18) . . ?
N10 Nd02 N7 120.71(16) . . ?
N10 Nd02 N8 71.13(16) . . ?
N5 O1 Nd02 96.0(3) . . ?
N5 O2 Nd02 97.4(3) . . ?
Nd02 O4 Nd01 110.32(15) . . ?
C35 O4 Nd01 118.6(3) . . ?
C35 O4 Nd02 128.2(4) . . ?
Nd02 O5 Nd01 110.23(14) . . ?
C13 O5 Nd01 116.7(4) . . ?
C13 O5 Nd02 125.2(3) . . ?
N2 O6 Nd01 96.9(4) . . ?
N2 O7 Nd01 97.6(4) . . ?
N3 O9 Nd01 96.7(4) . . ?
N3 O11 Nd01 95.4(3) . . ?
C34 O12 Nd01 114.5(3) . . ?
C34 O12 C36 116.2(5) . . ?
C36 O12 Nd01 126.0(4) . . ?
N4 O14 Nd01 95.6(3) . . ?
N4 O15 Nd01 96.1(3) . . ?
C14 O16 Nd01 114.0(3) . . ?
C14 O16 C18 117.9(5) . . ?
C18 O16 Nd01 127.0(4) . . ?
O7 N2 O6 116.7(5) . . ?
O8 N2 O6 121.8(7) . . ?
O8 N2 O7 121.5(7) . . ?
O9 N3 Nd01 58.2(3) . . ?
O9 N3 O11 117.1(5) . . ?
O10 N3 Nd01 176.1(4) . . ?
O10 N3 O9 121.5(6) . . ?
O10 N3 O11 121.4(5) . . ?
O11 N3 Nd01 59.0(3) . . ?
O13 N4 Nd01 170.4(4) . . ?
O13 N4 O14 121.7(5) . . ?
O13 N4 O15 121.7(5) . . ?
O14 N4 Nd01 59.1(3) . . ?
O14 N4 O15 116.5(5) . . ?
O15 N4 Nd01 58.6(3) . . ?
O1 N5 Nd02 58.7(3) . . ?
O1 N5 O2 115.9(5) . . ?
O2 N5 Nd02 57.2(3) . . ?
O3 N5 Nd02 178.6(4) . . ?
O3 N5 O1 122.7(5) . . ?
O3 N5 O2 121.4(5) . . ?
C28 N6 Nd02 123.8(4) . . ?
C28 N6 C29 117.8(5) . . ?
C29 N6 Nd02 118.0(4) . . ?
C5 N7 Nd02 128.5(4) . . ?
C9 N7 Nd02 113.4(4) . . ?
C9 N7 C5 116.9(5) . . ?
C23 N8 Nd02 125.9(4) . . ?
C27 N8 Nd02 110.8(4) . . ?
C27 N8 C23 117.4(5) . . ?
C10 N9 Nd02 122.7(4) . . ?
C10 N9 C11 118.8(5) . . ?
C11 N9 Nd02 118.4(3) . . ?
C37 N10 Nd02 159.3(6) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C6 C1 C2 120.8(6) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(6) . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.1(5) . . ?
C7 C4 C3 122.8(6) . . ?
C7 C4 C5 118.1(5) . . ?
N7 C5 C4 122.4(5) . . ?
N7 C5 C6 119.3(5) . . ?
C6 C5 C4 118.2(5) . . ?
C1 C6 C5 121.2(6) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C4 C7 H7 120.4 . . ?
C8 C7 C4 119.1(6) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(6) . . ?
C9 C8 H8 120.4 . . ?
N7 C9 C8 124.1(6) . . ?
N7 C9 C10 118.1(5) . . ?
C8 C9 C10 117.8(5) . . ?
N9 C10 C9 122.3(5) . . ?
N9 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N9 C11 H11A 110.3 . . ?
N9 C11 H11B 110.3 . . ?
N9 C11 C12 107.1(5) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
C13 C12 C11 118.5(5) . . ?
C17 C12 C11 121.3(5) . . ?
C17 C12 C13 120.0(6) . . ?
O5 C13 C12 122.1(5) . . ?
O5 C13 C14 119.0(5) . . ?
C12 C13 C14 118.9(5) . . ?
O16 C14 C13 114.3(5) . . ?
O16 C14 C15 124.4(6) . . ?
C15 C14 C13 121.2(6) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(6) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(6) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 121.0(6) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
O16 C18 H18A 109.5 . . ?
O16 C18 H18B 109.5 . . ?
O16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19 119.9 . . ?
C24 C19 H19 119.9 . . ?
C24 C19 C20 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(6) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 118.6(6) . . ?
C25 C22 C21 123.3(6) . . ?
C25 C22 C23 118.1(6) . . ?
N8 C23 C22 121.8(6) . . ?
N8 C23 C24 118.7(6) . . ?
C24 C23 C22 119.4(6) . . ?
C19 C24 C23 120.4(6) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C22 C25 H25 119.9 . . ?
C26 C25 C22 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.8 . . ?
C25 C26 C27 118.3(6) . . ?
C27 C26 H26 120.8 . . ?
N8 C27 C26 123.8(5) . . ?
N8 C27 C28 117.2(5) . . ?
C26 C27 C28 119.0(6) . . ?
N6 C28 C27 119.7(6) . . ?
N6 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
N6 C29 H29A 110.2 . . ?
N6 C29 H29B 110.2 . . ?
N6 C29 C30 107.7(5) . . ?
H29A C29 H29B 108.5 . . ?
C30 C29 H29A 110.2 . . ?
C30 C29 H29B 110.2 . . ?
C31 C30 C29 121.7(5) . . ?
C31 C30 C35 120.0(6) . . ?
C35 C30 C29 118.3(5) . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(6) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.7(6) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(6) . . ?
C34 C33 H33 120.1 . . ?
O12 C34 C33 124.9(5) . . ?
O12 C34 C35 113.9(5) . . ?
C33 C34 C35 121.1(6) . . ?
O4 C35 C30 122.3(5) . . ?
O4 C35 C34 119.3(5) . . ?
C30 C35 C34 118.4(5) . . ?
O12 C36 H36A 109.5 . . ?
O12 C36 H36B 109.5 . . ?
O12 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N10 C37 C38 163.8(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39C C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
N1 C40 C39 177.0(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
Nd01 O4 C35 C30 148.2(5) . . . . ?
Nd01 O4 C35 C34 -30.8(7) . . . . ?
Nd01 O5 C13 C12 153.9(5) . . . . ?
Nd01 O5 C13 C14 -28.7(7) . . . . ?
Nd01 O6 N2 O7 2.1(6) . . . . ?
Nd01 O6 N2 O8 -177.4(6) . . . . ?
Nd01 O7 N2 O6 -2.1(6) . . . . ?
Nd01 O7 N2 O8 177.4(6) . . . . ?
Nd01 O9 N3 O10 -175.4(5) . . . . ?
Nd01 O9 N3 O11 4.8(5) . . . . ?
Nd01 O11 N3 O9 -4.7(5) . . . . ?
Nd01 O11 N3 O10 175.4(5) . . . . ?
Nd01 O12 C34 C33 -158.8(5) . . . . ?
Nd01 O12 C34 C35 20.2(6) . . . . ?
Nd01 O14 N4 O13 168.7(5) . . . . ?
Nd01 O14 N4 O15 -11.8(5) . . . . ?
Nd01 O15 N4 O13 -168.7(5) . . . . ?
Nd01 O15 N4 O14 11.8(5) . . . . ?
Nd01 O16 C14 C13 25.7(6) . . . . ?
Nd01 O16 C14 C15 -154.0(5) . . . . ?
Nd02 O1 N5 O2 -1.7(5) . . . . ?
Nd02 O1 N5 O3 179.8(4) . . . . ?
Nd02 O2 N5 O1 1.8(5) . . . . ?
Nd02 O2 N5 O3 -179.7(4) . . . . ?
Nd02 O4 C35 C30 -53.1(7) . . . . ?
Nd02 O4 C35 C34 127.8(5) . . . . ?
Nd02 O5 C13 C12 -60.2(7) . . . . ?
Nd02 O5 C13 C14 117.2(5) . . . . ?
Nd02 N6 C28 C27 15.6(8) . . . . ?
Nd02 N6 C29 C30 -71.8(5) . . . . ?
Nd02 N7 C5 C4 -164.1(4) . . . . ?
Nd02 N7 C5 C6 16.9(8) . . . . ?
Nd02 N7 C9 C8 164.6(5) . . . . ?
Nd02 N7 C9 C10 -14.2(6) . . . . ?
Nd02 N8 C23 C22 -144.6(5) . . . . ?
Nd02 N8 C23 C24 35.9(7) . . . . ?
Nd02 N8 C27 C26 153.6(5) . . . . ?
Nd02 N8 C27 C28 -28.7(6) . . . . ?
Nd02 N9 C10 C9 0.7(8) . . . . ?
Nd02 N9 C11 C12 -72.3(5) . . . . ?
Nd02 N10 C37 C38 -145(2) . . . . ?
O5 C13 C14 O16 0.5(8) . . . . ?
O5 C13 C14 C15 -179.9(6) . . . . ?
O12 C34 C35 O4 5.0(8) . . . . ?
O12 C34 C35 C30 -174.1(5) . . . . ?
O16 C14 C15 C16 -179.2(6) . . . . ?
N6 C29 C30 C31 -112.2(6) . . . . ?
N6 C29 C30 C35 65.9(7) . . . . ?
N7 C5 C6 C1 178.8(6) . . . . ?
N7 C9 C10 N9 10.3(9) . . . . ?
N8 C23 C24 C19 -176.3(6) . . . . ?
N8 C27 C28 N6 12.5(8) . . . . ?
N9 C11 C12 C13 62.6(7) . . . . ?
N9 C11 C12 C17 -112.3(6) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C2 C1 C6 C5 -1.0(9) . . . . ?
C2 C3 C4 C5 -1.6(9) . . . . ?
C2 C3 C4 C7 179.5(6) . . . . ?
C3 C4 C5 N7 -177.5(6) . . . . ?
C3 C4 C5 C6 1.6(9) . . . . ?
C3 C4 C7 C8 175.1(6) . . . . ?
C4 C5 C6 C1 -0.3(9) . . . . ?
C4 C7 C8 C9 2.5(9) . . . . ?
C5 N7 C9 C8 -3.8(9) . . . . ?
C5 N7 C9 C10 177.4(5) . . . . ?
C5 C4 C7 C8 -3.8(9) . . . . ?
C6 C1 C2 C3 1.0(9) . . . . ?
C7 C4 C5 N7 1.4(9) . . . . ?
C7 C4 C5 C6 -179.6(6) . . . . ?
C7 C8 C9 N7 1.5(9) . . . . ?
C7 C8 C9 C10 -179.7(6) . . . . ?
C8 C9 C10 N9 -168.6(6) . . . . ?
C9 N7 C5 C4 2.3(8) . . . . ?
C9 N7 C5 C6 -176.7(5) . . . . ?
C10 N9 C11 C12 105.1(6) . . . . ?
C11 N9 C10 C9 -176.6(5) . . . . ?
C11 C12 C13 O5 4.3(9) . . . . ?
C11 C12 C13 C14 -173.1(5) . . . . ?
C11 C12 C17 C16 174.6(6) . . . . ?
C12 C13 C14 O16 178.0(5) . . . . ?
C12 C13 C14 C15 -2.4(9) . . . . ?
C13 C12 C17 C16 -0.3(9) . . . . ?
C13 C14 C15 C16 1.3(10) . . . . ?
C14 C15 C16 C17 0.4(10) . . . . ?
C15 C16 C17 C12 -0.9(10) . . . . ?
C17 C12 C13 O5 179.3(5) . . . . ?
C17 C12 C13 C14 1.9(9) . . . . ?
C18 O16 C14 C13 -165.5(6) . . . . ?
C18 O16 C14 C15 14.9(9) . . . . ?
C19 C20 C21 C22 1.9(10) . . . . ?
C20 C19 C24 C23 0.1(9) . . . . ?
C20 C21 C22 C23 2.2(9) . . . . ?
C20 C21 C22 C25 -176.3(6) . . . . ?
C21 C22 C23 N8 175.2(6) . . . . ?
C21 C22 C23 C24 -5.2(9) . . . . ?
C21 C22 C25 C26 -179.8(6) . . . . ?
C22 C23 C24 C19 4.1(9) . . . . ?
C22 C25 C26 C27 2.8(9) . . . . ?
C23 N8 C27 C26 -1.0(8) . . . . ?
C23 N8 C27 C28 176.6(5) . . . . ?
C23 C22 C25 C26 1.7(9) . . . . ?
C24 C19 C20 C21 -3.2(10) . . . . ?
C25 C22 C23 N8 -6.2(9) . . . . ?
C25 C22 C23 C24 173.4(6) . . . . ?
C25 C26 C27 N8 -3.3(9) . . . . ?
C25 C26 C27 C28 179.1(6) . . . . ?
C26 C27 C28 N6 -169.8(6) . . . . ?
C27 N8 C23 C22 5.8(8) . . . . ?
C27 N8 C23 C24 -173.8(5) . . . . ?
C28 N6 C29 C30 114.8(6) . . . . ?
C29 N6 C28 C27 -171.4(5) . . . . ?
C29 C30 C31 C32 -179.7(5) . . . . ?
C29 C30 C35 O4 -2.8(9) . . . . ?
C29 C30 C35 C34 176.3(5) . . . . ?
C30 C31 C32 C33 2.0(9) . . . . ?
C31 C30 C35 O4 175.4(5) . . . . ?
C31 C30 C35 C34 -5.5(9) . . . . ?
C31 C32 C33 C34 -2.7(9) . . . . ?
C32 C33 C34 O12 178.1(6) . . . . ?
C32 C33 C34 C35 -0.8(9) . . . . ?
C33 C34 C35 O4 -176.0(5) . . . . ?
C33 C34 C35 C30 4.9(9) . . . . ?
C35 C30 C31 C32 2.2(9) . . . . ?
C36 O12 C34 C33 1.8(9) . . . . ?
C36 O12 C34 C35 -179.2(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_t_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1542364'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_audit_creation_date             2017-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H33 N9 O16 Sm2, C2 H3 N'
_chemical_formula_sum            'C40 H36 N10 O16 Sm2'
_chemical_formula_weight         1213.51
_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 21/c '
_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                   10.896(2)
_cell_length_b                   17.785(4)
_cell_length_c                   23.351(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.00(3)
_cell_angle_gamma                90
_cell_volume                     4426.2(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24579
_cell_measurement_temperature    223.1500
_cell_measurement_theta_max      34.8887
_cell_measurement_theta_min      1.9108
_shelx_estimated_absorpt_T_max   0.581
_shelx_estimated_absorpt_T_min   0.392
_exptl_absorpt_coefficient_mu    2.711
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
'Jacobson, R.(1998) Private communication'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17742
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.451
_diffrn_ambient_temperature      223.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 34.9956
	          2theta: -20.0249
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_number_total             17422
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0263
_diffrn_orient_matrix_UB_12      0.0661
_diffrn_orient_matrix_UB_13      -0.0612
_diffrn_orient_matrix_UB_21      -0.0380
_diffrn_orient_matrix_UB_22      0.0189
_diffrn_orient_matrix_UB_23      0.0368
_diffrn_orient_matrix_UB_31      0.0266
_diffrn_orient_matrix_UB_32      0.0332
_diffrn_orient_matrix_UB_33      0.0104
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6947
_reflns_number_total             7781
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.997
_refine_diff_density_min         -2.308
_refine_diff_density_rms         0.340
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     3696
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      0.986
_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)+(0.0560P)²+15.0819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1181
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C39 \\sim C40 \\sim C37 \\sim C38: within
8.9A with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C29(H29A,H29B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26),
  C28(H28), C33(H33), C34(H34), C35(H35)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.5113(7) 0.4459(4) 0.7050(3) 0.0304(14) Uani 1 1 d . U . . .
H1A H 0.5746 0.4225 0.6864 0.046 Uiso 1 1 calc GR . . . .
H1B H 0.4280 0.4267 0.6867 0.046 Uiso 1 1 calc GR . . . .
H1C H 0.5294 0.4336 0.7468 0.046 Uiso 1 1 calc GR . . . .
C2 C 0.4270(6) 0.5675(4) 0.7209(3) 0.0212(9) Uani 1 1 d . U . . .
C3 C 0.3435(6) 0.5375(4) 0.7515(3) 0.0228(10) Uani 1 1 d . U . . .
H3 H 0.3399 0.4846 0.7569 0.027 Uiso 1 1 calc R . . . .
C4 C 0.2648(6) 0.5848(4) 0.7745(3) 0.0233(10) Uani 1 1 d . U . . .
H4 H 0.2055 0.5645 0.7949 0.028 Uiso 1 1 calc R . . . .
C5 C 0.2731(6) 0.6618(4) 0.7675(3) 0.0214(9) Uani 1 1 d . U . . .
H5 H 0.2192 0.6942 0.7833 0.026 Uiso 1 1 calc R . . . .
C6 C 0.3586(6) 0.6924(4) 0.7378(3) 0.0207(9) Uani 1 1 d . U . . .
C7 C 0.4337(6) 0.6453(4) 0.7112(3) 0.0204(8) Uani 1 1 d . U . . .
C8 C 0.3699(6) 0.7755(4) 0.7300(3) 0.0209(9) Uani 1 1 d . U . . .
H8A H 0.3182 0.8026 0.7535 0.025 Uiso 1 1 calc R . . . .
H8B H 0.4583 0.7914 0.7433 0.025 Uiso 1 1 calc R . . . .
C9 C 0.2267(6) 0.8316(4) 0.6518(3) 0.0203(9) Uani 1 1 d . U . . .
H9 H 0.1903 0.8550 0.6808 0.024 Uiso 1 1 calc R . . . .
C10 C 0.1678(6) 0.8405(4) 0.5899(3) 0.0207(9) Uani 1 1 d . U . . .
C11 C 0.0721(6) 0.8945(4) 0.5737(3) 0.0229(9) Uani 1 1 d . U . . .
H11 H 0.0448 0.9240 0.6026 0.027 Uiso 1 1 calc R . . . .
C12 C 0.0195(6) 0.9036(4) 0.5161(3) 0.0235(9) Uani 1 1 d . U . . .
H12 H -0.0429 0.9410 0.5042 0.028 Uiso 1 1 calc R . . . .
C13 C 0.0581(6) 0.8573(4) 0.4740(3) 0.0219(9) Uani 1 1 d . U . . .
C14 C 0.1494(6) 0.8009(4) 0.4945(3) 0.0210(9) Uani 1 1 d . U . . .
C15 C 0.1790(6) 0.7494(4) 0.4537(3) 0.0219(9) Uani 1 1 d . U . . .
H15 H 0.2360 0.7095 0.4669 0.026 Uiso 1 1 calc R . . . .
C16 C 0.1275(6) 0.7557(4) 0.3958(3) 0.0237(9) Uani 1 1 d . U . . .
H16 H 0.1480 0.7200 0.3691 0.028 Uiso 1 1 calc R . . . .
C17 C 0.0439(6) 0.8148(4) 0.3750(3) 0.0249(10) Uani 1 1 d . U . . .
H17 H 0.0128 0.8207 0.3342 0.030 Uiso 1 1 calc R . . . .
C18 C 0.0079(6) 0.8630(4) 0.4130(3) 0.0249(10) Uani 1 1 d . U . . .
H18 H -0.0517 0.9011 0.3988 0.030 Uiso 1 1 calc R . . . .
C19 C 0.3185(6) 1.0976(4) 0.5882(3) 0.0217(9) Uani 1 1 d . U . . .
H19 H 0.2984 1.1455 0.6017 0.026 Uiso 1 1 calc R . . . .
C20 C 0.3675(6) 1.0404(4) 0.6289(3) 0.0211(9) Uani 1 1 d . U . . .
H20 H 0.3791 1.0499 0.6697 0.025 Uiso 1 1 calc R . . . .
C21 C 0.3981(6) 0.9718(4) 0.6099(3) 0.0209(9) Uani 1 1 d . U . . .
H21 H 0.4317 0.9343 0.6377 0.025 Uiso 1 1 calc R . . . .
C22 C 0.3808(6) 0.9555(4) 0.5499(3) 0.0198(9) Uani 1 1 d . U . . .
C23 C 0.3300(6) 1.0130(4) 0.5087(3) 0.0195(9) Uani 1 1 d . U . . .
C24 C 0.3002(6) 1.0838(4) 0.5297(3) 0.0222(9) Uani 1 1 d . U . . .
H24 H 0.2671 1.1223 0.5027 0.027 Uiso 1 1 calc R . . . .
C25 C 0.3123(6) 0.9969(4) 0.4492(3) 0.0215(9) Uani 1 1 d . U . . .
H25 H 0.2738 1.0327 0.4209 0.026 Uiso 1 1 calc R . . . .
C26 C 0.3511(6) 0.9284(4) 0.4320(3) 0.0211(9) Uani 1 1 d . U . . .
H26 H 0.3426 0.9170 0.3916 0.025 Uiso 1 1 calc R . . . .
C27 C 0.4038(6) 0.8755(4) 0.4751(3) 0.0205(9) Uani 1 1 d . U . . .
C28 C 0.4430(6) 0.8036(4) 0.4550(3) 0.0211(9) Uani 1 1 d . U . . .
H28 H 0.4459 0.7980 0.4148 0.025 Uiso 1 1 calc R . . . .
C29 C 0.5206(6) 0.6787(4) 0.4660(3) 0.0223(9) Uani 1 1 d . U . . .
H29A H 0.5021 0.6796 0.4227 0.027 Uiso 1 1 calc R . . . .
H29B H 0.4797 0.6339 0.4790 0.027 Uiso 1 1 calc R . . . .
C30 C 0.6605(6) 0.6759(4) 0.4895(3) 0.0207(9) Uani 1 1 d . U . . .
C31 C 0.7032(6) 0.6719(4) 0.5500(3) 0.0205(9) Uani 1 1 d . U . . .
C32 C 0.8334(6) 0.6766(4) 0.5729(3) 0.0215(9) Uani 1 1 d . U . . .
C33 C 0.9169(7) 0.6843(4) 0.5364(3) 0.0245(10) Uani 1 1 d . U . . .
H33 H 1.0043 0.6876 0.5526 0.029 Uiso 1 1 calc R . . . .
C34 C 0.8739(6) 0.6873(4) 0.4760(3) 0.0241(10) Uani 1 1 d . U . . .
H34 H 0.9314 0.6915 0.4506 0.029 Uiso 1 1 calc R . . . .
C35 C 0.7452(6) 0.6840(4) 0.4533(3) 0.0224(9) Uani 1 1 d . U . . .
H35 H 0.7151 0.6874 0.4121 0.027 Uiso 1 1 calc R . . . .
C36 C 0.9912(7) 0.6949(5) 0.6606(3) 0.0347(15) Uani 1 1 d . U . . .
H36A H 0.9979 0.6997 0.7029 0.052 Uiso 1 1 calc GR . . . .
H36B H 1.0125 0.7430 0.6447 0.052 Uiso 1 1 calc GR . . . .
H36C H 1.0493 0.6560 0.6528 0.052 Uiso 1 1 calc GR . . . .
C39 C 0.2615(7) 0.5869(4) 0.5646(3) 0.0327(9) Uani 1 1 d . U . . .
C40 C 0.1859(9) 0.5196(5) 0.5587(4) 0.0544(17) Uani 1 1 d . U . . .
H40A H 0.1225 0.5219 0.5222 0.082 Uiso 1 1 calc GR . . . .
H40B H 0.1442 0.5157 0.5920 0.082 Uiso 1 1 calc GR . . . .
H40C H 0.2396 0.4755 0.5580 0.082 Uiso 1 1 calc GR . . . .
N1 N 0.4160(5) 0.8864(3) 0.5322(2) 0.0148(11) Uani 1 1 d . . . . .
N2 N 0.4736(5) 0.7482(3) 0.4892(2) 0.0182(12) Uani 1 1 d . . . . .
N3 N 0.2082(5) 0.7954(3) 0.5522(2) 0.0177(11) Uani 1 1 d . . . . .
N4 N 0.3259(5) 0.7930(3) 0.6670(2) 0.0176(11) Uani 1 1 d . . . . .
N5 N 0.3327(5) 0.6366(3) 0.5670(2) 0.0249(13) Uani 1 1 d . . . . .
N6 N 0.7298(5) 0.7168(3) 0.7731(2) 0.0210(12) Uani 1 1 d . . . . .
N7 N 0.8834(6) 0.5257(3) 0.7690(2) 0.0246(13) Uani 1 1 d . . . . .
N8 N 0.7518(7) 0.4777(3) 0.6027(3) 0.0364(16) Uani 1 1 d . . . . .
N10 N 0.6717(5) 0.8552(3) 0.6478(2) 0.0171(11) Uani 1 1 d . . . . .
O1 O 0.6669(4) 0.8229(2) 0.59858(19) 0.0191(9) Uani 1 1 d . . . . .
O2 O 0.7551(4) 0.8975(2) 0.6699(2) 0.0233(10) Uani 1 1 d . . . . .
O3 O 0.5772(4) 0.8417(2) 0.67174(18) 0.0191(9) Uani 1 1 d . . . . .
O4 O 0.6244(4) 0.6653(2) 0.58742(18) 0.0169(9) Uani 1 1 d . . . . .
O5 O 0.5117(4) 0.6713(2) 0.67802(18) 0.0161(9) Uani 1 1 d . . . . .
O6 O 0.8642(4) 0.6742(2) 0.63307(18) 0.0197(10) Uani 1 1 d . . . . .
O7 O 0.5142(4) 0.5266(2) 0.6977(2) 0.0243(10) Uani 1 1 d . . . . .
O8 O 0.7687(4) 0.7294(2) 0.72623(19) 0.0195(10) Uani 1 1 d . . . . .
O9 O 0.6973(4) 0.6495(3) 0.78095(19) 0.0237(10) Uani 1 1 d . . . . .
O10 O 0.7235(5) 0.7663(3) 0.8086(2) 0.0350(13) Uani 1 1 d . . . . .
O11 O 0.9130(4) 0.5851(3) 0.7455(2) 0.0251(11) Uani 1 1 d . . . . .
O12 O 0.7734(5) 0.4989(2) 0.7491(2) 0.0256(11) Uani 1 1 d . . . . .
O13 O 0.9557(5) 0.4956(3) 0.8101(2) 0.0354(13) Uani 1 1 d . . . . .
O14 O 0.8399(6) 0.5177(3) 0.6299(2) 0.0394(13) Uani 1 1 d . . . . .
O15 O 0.6419(5) 0.4954(3) 0.6076(2) 0.0371(13) Uani 1 1 d . . . . .
O16 O 0.7722(7) 0.4246(3) 0.5724(3) 0.0591(19) Uani 1 1 d . . . . .
Sm1 Sm 0.46475(3) 0.75347(2) 0.59676(2) 0.01444(11) Uani 1 1 d . . . . .
Sm2 Sm 0.70366(3) 0.60512(2) 0.67891(2) 0.01511(11) Uani 1 1 d . . . . .
C37 C 1.0809(7) 0.4114(4) 0.6955(3) 0.0334(16) Uani 1 1 d . U . . .
H37A H 1.0440 0.4254 0.6550 0.050 Uiso 1 1 calc GR . . . .
H37B H 1.1582 0.3828 0.6965 0.050 Uiso 1 1 calc GR . . . .
H37C H 1.1003 0.4571 0.7192 0.050 Uiso 1 1 calc GR . . . .
C38 C 0.9920(7) 0.3654(4) 0.7190(3) 0.0262(12) Uani 1 1 d . U . . .
N9 N 0.9206(7) 0.3298(4) 0.7350(3) 0.0468(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O7 1.447(8) . ?
C2 C3 1.377(9) . ?
C2 C7 1.407(9) . ?
C2 O7 1.392(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(9) . ?
C6 C7 1.403(9) . ?
C6 C8 1.496(9) . ?
C7 O5 1.346(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N4 1.483(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.462(9) . ?
C9 N4 1.267(8) . ?
C10 C11 1.410(9) . ?
C10 N3 1.333(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.357(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.413(10) . ?
C13 C14 1.423(9) . ?
C13 C18 1.418(9) . ?
C14 C15 1.407(9) . ?
C14 N3 1.370(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.355(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.409(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.349(10) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.420(9) . ?
C19 C24 1.360(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.363(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(9) . ?
C22 C23 1.434(9) . ?
C22 N1 1.376(8) . ?
C23 C24 1.415(9) . ?
C23 C25 1.390(9) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.377(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.410(9) . ?
C27 C28 1.457(9) . ?
C27 N1 1.325(8) . ?
C28 H28 0.9500 . ?
C28 N2 1.270(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.510(9) . ?
C29 N2 1.483(8) . ?
C30 C31 1.395(9) . ?
C30 C35 1.383(9) . ?
C31 C32 1.411(9) . ?
C31 O4 1.351(8) . ?
C32 C33 1.376(9) . ?
C32 O6 1.376(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(9) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 O6 1.448(8) . ?
C39 C40 1.444(11) . ?
C39 N5 1.169(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 Sm1 2.796(5) . ?
N2 Sm1 2.535(5) . ?
N3 Sm1 2.871(5) . ?
N4 Sm1 2.550(5) . ?
N5 Sm1 2.542(5) . ?
N6 O8 1.273(7) . ?
N6 O9 1.271(7) . ?
N6 O10 1.221(7) . ?
N6 Sm2 2.932(5) . ?
N7 O11 1.262(7) . ?
N7 O12 1.284(7) . ?
N7 O13 1.230(7) . ?
N7 Sm2 2.923(6) . ?
N8 O14 1.256(8) . ?
N8 O15 1.266(9) . ?
N8 O16 1.229(8) . ?
N8 Sm2 2.994(6) . ?
N10 O1 1.276(7) . ?
N10 O2 1.209(7) . ?
N10 O3 1.293(7) . ?
N10 Sm1 2.943(5) . ?
O1 Sm1 2.518(4) . ?
O3 Sm1 2.477(4) . ?
O4 Sm1 2.385(4) . ?
O4 Sm2 2.385(4) . ?
O5 Sm1 2.365(4) . ?
O5 Sm2 2.396(4) . ?
O6 Sm2 2.548(4) . ?
O7 Sm2 2.604(5) . ?
O8 Sm2 2.506(4) . ?
O9 Sm2 2.525(5) . ?
O11 Sm2 2.504(5) . ?
O12 Sm2 2.512(4) . ?
O14 Sm2 2.575(5) . ?
O15 Sm2 2.563(5) . ?
Sm1 Sm2 3.9167(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.460(10) . ?
C38 N9 1.125(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O7 C1 H1A 109.5 . . ?
O7 C1 H1B 109.5 . . ?
O7 C1 H1C 109.5 . . ?
C3 C2 C7 121.8(6) . . ?
C3 C2 O7 125.3(6) . . ?
O7 C2 C7 112.9(6) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 120.1(6) . . ?
C5 C6 C8 122.1(6) . . ?
C7 C6 C8 117.7(6) . . ?
C6 C7 C2 117.5(6) . . ?
O5 C7 C2 119.3(6) . . ?
O5 C7 C6 123.1(6) . . ?
C6 C8 H8A 110.1 . . ?
C6 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N4 C8 C6 108.1(5) . . ?
N4 C8 H8A 110.1 . . ?
N4 C8 H8B 110.1 . . ?
C10 C9 H9 119.7 . . ?
N4 C9 H9 119.7 . . ?
N4 C9 C10 120.6(6) . . ?
C11 C10 C9 119.2(6) . . ?
N3 C10 C9 116.8(6) . . ?
N3 C10 C11 124.0(6) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 118.9(7) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(7) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 117.7(6) . . ?
C12 C13 C18 123.3(6) . . ?
C18 C13 C14 119.0(6) . . ?
C15 C14 C13 118.3(6) . . ?
N3 C14 C13 122.2(6) . . ?
N3 C14 C15 119.5(6) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(7) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(7) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.7(7) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 H19 120.0 . . ?
C24 C19 H19 120.0 . . ?
C24 C19 C20 120.0(6) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(6) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(6) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 118.4(6) . . ?
N1 C22 C21 119.8(6) . . ?
N1 C22 C23 121.8(6) . . ?
C24 C23 C22 119.1(6) . . ?
C25 C23 C22 118.6(6) . . ?
C25 C23 C24 122.3(6) . . ?
C19 C24 C23 120.8(6) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C23 C25 H25 120.5 . . ?
C26 C25 C23 119.1(6) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.1(6) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 117.3(6) . . ?
N1 C27 C26 124.1(6) . . ?
N1 C27 C28 118.6(6) . . ?
C27 C28 H28 118.8 . . ?
N2 C28 C27 122.3(6) . . ?
N2 C28 H28 118.8 . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
N2 C29 H29A 110.3 . . ?
N2 C29 H29B 110.3 . . ?
N2 C29 C30 107.1(5) . . ?
C31 C30 C29 117.9(6) . . ?
C35 C30 C29 121.8(6) . . ?
C35 C30 C31 120.0(6) . . ?
C30 C31 C32 118.6(6) . . ?
O4 C31 C30 122.5(6) . . ?
O4 C31 C32 119.0(6) . . ?
C33 C32 C31 120.9(6) . . ?
O6 C32 C31 113.4(6) . . ?
O6 C32 C33 125.7(6) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(6) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(6) . . ?
C35 C34 H34 120.5 . . ?
C30 C35 C34 121.2(6) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C36 H36A 109.5 . . ?
O6 C36 H36B 109.5 . . ?
O6 C36 H36C 109.5 . . ?
N5 C39 C40 172.3(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C22 N1 Sm1 128.7(4) . . ?
C27 N1 C22 117.2(5) . . ?
C27 N1 Sm1 112.8(4) . . ?
C28 N2 C29 118.9(6) . . ?
C28 N2 Sm1 122.4(4) . . ?
C29 N2 Sm1 118.7(4) . . ?
C10 N3 C14 117.1(6) . . ?
C10 N3 Sm1 110.3(4) . . ?
C14 N3 Sm1 126.7(4) . . ?
C8 N4 Sm1 117.9(4) . . ?
C9 N4 C8 118.2(6) . . ?
C9 N4 Sm1 123.7(4) . . ?
C39 N5 Sm1 164.4(6) . . ?
O8 N6 Sm2 58.2(3) . . ?
O9 N6 O8 116.3(5) . . ?
O9 N6 Sm2 59.0(3) . . ?
O10 N6 O8 122.2(5) . . ?
O10 N6 O9 121.6(6) . . ?
O10 N6 Sm2 170.8(5) . . ?
O11 N7 O12 117.1(5) . . ?
O11 N7 Sm2 58.4(3) . . ?
O12 N7 Sm2 58.9(3) . . ?
O13 N7 O11 121.5(6) . . ?
O13 N7 O12 121.3(6) . . ?
O13 N7 Sm2 175.1(4) . . ?
O14 N8 O15 116.8(6) . . ?
O14 N8 Sm2 58.7(3) . . ?
O15 N8 Sm2 58.2(3) . . ?
O16 N8 O14 121.1(8) . . ?
O16 N8 O15 122.0(7) . . ?
O16 N8 Sm2 178.8(6) . . ?
O1 N10 O3 114.8(5) . . ?
O1 N10 Sm1 58.3(3) . . ?
O2 N10 O1 123.4(5) . . ?
O2 N10 O3 121.8(5) . . ?
O2 N10 Sm1 178.3(4) . . ?
O3 N10 Sm1 56.5(3) . . ?
N10 O1 Sm1 96.2(3) . . ?
N10 O3 Sm1 97.7(3) . . ?
C31 O4 Sm1 125.2(4) . . ?
C31 O4 Sm2 117.2(4) . . ?
Sm1 O4 Sm2 110.38(16) . . ?
C7 O5 Sm1 128.1(4) . . ?
C7 O5 Sm2 118.8(4) . . ?
Sm1 O5 Sm2 110.69(16) . . ?
C32 O6 C36 116.9(5) . . ?
C32 O6 Sm2 113.7(4) . . ?
C36 O6 Sm2 127.8(4) . . ?
C1 O7 Sm2 126.1(4) . . ?
C2 O7 C1 116.1(5) . . ?
C2 O7 Sm2 114.5(4) . . ?
N6 O8 Sm2 96.3(3) . . ?
N6 O9 Sm2 95.4(3) . . ?
N7 O11 Sm2 96.2(4) . . ?
N7 O12 Sm2 95.2(3) . . ?
N8 O14 Sm2 96.7(4) . . ?
N8 O15 Sm2 97.0(4) . . ?
N1 Sm1 N3 61.52(14) . . ?
N1 Sm1 N10 75.04(14) . . ?
N1 Sm1 Sm2 150.04(10) . . ?
N2 Sm1 N1 62.54(16) . . ?
N2 Sm1 N3 83.38(16) . . ?
N2 Sm1 N4 142.85(17) . . ?
N2 Sm1 N5 80.47(18) . . ?
N2 Sm1 N10 103.90(16) . . ?
N2 Sm1 Sm2 107.57(12) . . ?
N3 Sm1 N10 126.39(14) . . ?
N3 Sm1 Sm2 148.26(10) . . ?
N4 Sm1 N1 92.43(16) . . ?
N4 Sm1 N3 59.92(16) . . ?
N4 Sm1 N10 94.43(16) . . ?
N4 Sm1 Sm2 107.07(11) . . ?
N5 Sm1 N1 120.73(16) . . ?
N5 Sm1 N3 70.13(16) . . ?
N5 Sm1 N4 91.35(18) . . ?
N5 Sm1 N10 162.99(16) . . ?
N5 Sm1 Sm2 82.17(12) . . ?
N10 Sm1 Sm2 80.84(10) . . ?
O1 Sm1 N1 70.23(14) . . ?
O1 Sm1 N2 79.73(16) . . ?
O1 Sm1 N3 131.39(14) . . ?
O1 Sm1 N4 119.21(15) . . ?
O1 Sm1 N5 148.12(17) . . ?
O1 Sm1 N10 25.54(14) . . ?
O1 Sm1 Sm2 80.32(10) . . ?
O3 Sm1 N1 81.73(14) . . ?
O3 Sm1 N2 127.50(15) . . ?
O3 Sm1 N3 113.15(15) . . ?
O3 Sm1 N4 69.10(15) . . ?
O3 Sm1 N5 151.66(17) . . ?
O3 Sm1 N10 25.80(14) . . ?
O3 Sm1 O1 51.33(15) . . ?
O3 Sm1 Sm2 84.25(10) . . ?
O4 Sm1 N1 124.53(15) . . ?
O4 Sm1 N2 72.92(15) . . ?
O4 Sm1 N3 144.19(15) . . ?
O4 Sm1 N4 141.39(15) . . ?
O4 Sm1 N5 79.60(17) . . ?
O4 Sm1 N10 85.95(14) . . ?
O4 Sm1 O1 70.83(14) . . ?
O4 Sm1 O3 102.60(14) . . ?
O4 Sm1 Sm2 34.81(10) . . ?
O5 Sm1 N1 160.16(15) . . ?
O5 Sm1 N2 136.50(16) . . ?
O5 Sm1 N3 118.92(15) . . ?
O5 Sm1 N4 73.31(15) . . ?
O5 Sm1 N5 74.32(16) . . ?
O5 Sm1 N10 92.04(14) . . ?
O5 Sm1 O1 104.29(14) . . ?
O5 Sm1 O3 80.31(14) . . ?
O5 Sm1 O4 68.10(14) . . ?
O5 Sm1 Sm2 34.91(10) . . ?
N7 Sm2 N6 80.86(15) . . ?
O4 Sm2 N6 109.16(14) . . ?
O4 Sm2 N7 157.72(16) . . ?
O4 Sm2 O5 67.59(14) . . ?
O4 Sm2 O6 63.87(14) . . ?
O4 Sm2 O7 103.84(15) . . ?
O4 Sm2 O8 90.89(14) . . ?
O4 Sm2 O9 128.97(15) . . ?
O4 Sm2 O11 137.16(15) . . ?
O4 Sm2 O12 157.79(15) . . ?
O4 Sm2 O14 90.46(16) . . ?
O4 Sm2 O15 76.26(16) . . ?
O5 Sm2 N6 67.81(15) . . ?
O5 Sm2 N7 134.14(15) . . ?
O5 Sm2 O6 115.68(14) . . ?
O5 Sm2 O7 62.85(14) . . ?
O5 Sm2 O8 74.76(14) . . ?
O5 Sm2 O9 70.08(15) . . ?
O5 Sm2 O11 139.12(15) . . ?
O5 Sm2 O12 121.34(15) . . ?
O5 Sm2 O14 151.07(17) . . ?
O5 Sm2 O15 104.92(17) . . ?
O6 Sm2 N6 91.16(15) . . ?
O6 Sm2 N7 96.88(16) . . ?
O6 Sm2 O7 165.18(14) . . ?
O6 Sm2 O14 66.13(16) . . ?
O6 Sm2 O15 101.81(16) . . ?
O7 Sm2 N6 101.17(15) . . ?
O7 Sm2 N7 93.21(16) . . ?
O8 Sm2 N6 25.55(14) . . ?
O8 Sm2 N7 91.30(15) . . ?
O8 Sm2 O6 66.67(14) . . ?
O8 Sm2 O7 124.06(14) . . ?
O8 Sm2 O9 50.86(14) . . ?
O8 Sm2 O12 110.84(15) . . ?
O8 Sm2 O14 126.27(17) . . ?
O8 Sm2 O15 165.89(16) . . ?
O9 Sm2 N6 25.57(14) . . ?
O9 Sm2 N7 67.51(15) . . ?
O9 Sm2 O6 113.67(14) . . ?
O9 Sm2 O7 80.25(15) . . ?
O9 Sm2 O14 137.68(17) . . ?
O9 Sm2 O15 142.79(17) . . ?
O11 Sm2 N6 72.37(15) . . ?
O11 Sm2 N7 25.43(15) . . ?
O11 Sm2 O6 73.34(14) . . ?
O11 Sm2 O7 118.10(15) . . ?
O11 Sm2 O8 73.40(15) . . ?
O11 Sm2 O9 70.07(15) . . ?
O11 Sm2 O12 51.32(15) . . ?
O11 Sm2 O14 69.82(17) . . ?
O11 Sm2 O15 112.16(17) . . ?
O12 Sm2 N6 92.92(15) . . ?
O12 Sm2 N7 25.94(15) . . ?
O12 Sm2 O6 119.70(15) . . ?
O12 Sm2 O7 68.30(15) . . ?
O12 Sm2 O9 71.56(15) . . ?
O12 Sm2 O14 73.25(17) . . ?
O12 Sm2 O15 81.64(17) . . ?
O14 Sm2 N6 140.05(17) . . ?
O14 Sm2 N7 70.52(17) . . ?
O14 Sm2 O7 107.55(16) . . ?
O15 Sm2 N6 166.99(17) . . ?
O15 Sm2 N7 98.41(16) . . ?
O15 Sm2 O7 65.85(17) . . ?
O15 Sm2 O14 49.43(18) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
N9 C38 C37 177.2(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
C2 C3 C4 C5 -1.6(10) . . . . ?
C2 C7 O5 Sm1 128.2(5) . . . . ?
C2 C7 O5 Sm2 -32.3(7) . . . . ?
C3 C2 C7 C6 4.7(10) . . . . ?
C3 C2 C7 O5 -176.1(6) . . . . ?
C3 C2 O7 C1 2.6(9) . . . . ?
C3 C2 O7 Sm2 -158.0(5) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
C4 C5 C6 C7 3.7(10) . . . . ?
C4 C5 C6 C8 -179.6(6) . . . . ?
C5 C6 C7 C2 -6.0(9) . . . . ?
C5 C6 C7 O5 174.8(6) . . . . ?
C5 C6 C8 N4 -112.1(7) . . . . ?
C6 C7 O5 Sm1 -52.6(8) . . . . ?
C6 C7 O5 Sm2 146.9(5) . . . . ?
C6 C8 N4 C9 113.6(6) . . . . ?
C6 C8 N4 Sm1 -71.7(5) . . . . ?
C7 C2 C3 C4 -1.0(10) . . . . ?
C7 C2 O7 C1 -179.0(6) . . . . ?
C7 C2 O7 Sm2 20.5(7) . . . . ?
C7 C6 C8 N4 64.7(7) . . . . ?
C8 C6 C7 C2 177.2(6) . . . . ?
C8 C6 C7 O5 -2.0(9) . . . . ?
C9 C10 C11 C12 178.6(6) . . . . ?
C9 C10 N3 C14 177.0(5) . . . . ?
C9 C10 N3 Sm1 -28.3(6) . . . . ?
C10 C9 N4 C8 -170.2(6) . . . . ?
C10 C9 N4 Sm1 15.4(8) . . . . ?
C10 C11 C12 C13 2.3(10) . . . . ?
C11 C10 N3 C14 -2.2(9) . . . . ?
C11 C10 N3 Sm1 152.6(5) . . . . ?
C11 C12 C13 C14 1.8(9) . . . . ?
C11 C12 C13 C18 179.8(6) . . . . ?
C12 C13 C14 C15 173.4(6) . . . . ?
C12 C13 C14 N3 -6.4(9) . . . . ?
C12 C13 C18 C17 -176.7(7) . . . . ?
C13 C14 C15 C16 3.7(10) . . . . ?
C13 C14 N3 C10 6.5(9) . . . . ?
C13 C14 N3 Sm1 -143.6(5) . . . . ?
C14 C13 C18 C17 1.3(10) . . . . ?
C14 C15 C16 C17 0.7(10) . . . . ?
C15 C14 N3 C10 -173.3(6) . . . . ?
C15 C14 N3 Sm1 36.6(8) . . . . ?
C15 C16 C17 C18 -4.2(10) . . . . ?
C16 C17 C18 C13 3.1(10) . . . . ?
C18 C13 C14 C15 -4.7(9) . . . . ?
C18 C13 C14 N3 175.5(6) . . . . ?
C19 C20 C21 C22 -0.8(10) . . . . ?
C20 C19 C24 C23 -0.3(10) . . . . ?
C20 C21 C22 C23 0.1(9) . . . . ?
C20 C21 C22 N1 178.1(6) . . . . ?
C21 C22 C23 C24 0.4(9) . . . . ?
C21 C22 C23 C25 -179.7(6) . . . . ?
C21 C22 N1 C27 -176.5(6) . . . . ?
C21 C22 N1 Sm1 17.5(8) . . . . ?
C22 C23 C24 C19 -0.4(10) . . . . ?
C22 C23 C25 C26 -4.1(9) . . . . ?
C23 C22 N1 C27 1.4(9) . . . . ?
C23 C22 N1 Sm1 -164.6(4) . . . . ?
C23 C25 C26 C27 2.2(9) . . . . ?
C24 C19 C20 C21 0.9(10) . . . . ?
C24 C23 C25 C26 175.7(6) . . . . ?
C25 C23 C24 C19 179.8(6) . . . . ?
C25 C26 C27 C28 179.7(6) . . . . ?
C25 C26 C27 N1 1.8(10) . . . . ?
C26 C27 C28 N2 -169.1(6) . . . . ?
C26 C27 N1 C22 -3.5(9) . . . . ?
C26 C27 N1 Sm1 164.7(5) . . . . ?
C27 C28 N2 C29 -175.9(6) . . . . ?
C27 C28 N2 Sm1 1.8(9) . . . . ?
C28 C27 N1 C22 178.6(6) . . . . ?
C28 C27 N1 Sm1 -13.2(7) . . . . ?
C29 C30 C31 C32 -173.9(6) . . . . ?
C29 C30 C31 O4 4.5(9) . . . . ?
C29 C30 C35 C34 174.9(6) . . . . ?
C30 C29 N2 C28 105.6(6) . . . . ?
C30 C29 N2 Sm1 -72.2(6) . . . . ?
C30 C31 C32 C33 -0.7(10) . . . . ?
C30 C31 C32 O6 178.2(6) . . . . ?
C30 C31 O4 Sm1 -59.8(8) . . . . ?
C30 C31 O4 Sm2 152.9(5) . . . . ?
C31 C30 C35 C34 0.8(10) . . . . ?
C31 C32 C33 C34 -0.2(10) . . . . ?
C31 C32 O6 C36 -167.0(6) . . . . ?
C31 C32 O6 Sm2 26.4(6) . . . . ?
C32 C31 O4 Sm1 118.6(6) . . . . ?
C32 C31 O4 Sm2 -28.7(7) . . . . ?
C32 C33 C34 C35 1.4(10) . . . . ?
C33 C32 O6 C36 11.8(9) . . . . ?
C33 C32 O6 Sm2 -154.9(6) . . . . ?
C33 C34 C35 C30 -1.7(10) . . . . ?
C35 C30 C31 C32 0.4(10) . . . . ?
C35 C30 C31 O4 178.8(6) . . . . ?
N1 C22 C23 C24 -177.5(6) . . . . ?
N1 C22 C23 C25 2.3(9) . . . . ?
N1 C27 C28 N2 8.9(10) . . . . ?
N2 C29 C30 C31 62.0(7) . . . . ?
N2 C29 C30 C35 -112.2(7) . . . . ?
N3 C10 C11 C12 -2.2(10) . . . . ?
N3 C14 C15 C16 -176.5(6) . . . . ?
N4 C9 C10 C11 -168.3(6) . . . . ?
N4 C9 C10 N3 12.5(9) . . . . ?
O1 N10 O3 Sm1 2.3(5) . . . . ?
O2 N10 O1 Sm1 -179.8(5) . . . . ?
O2 N10 O3 Sm1 179.9(5) . . . . ?
O3 N10 O1 Sm1 -2.3(5) . . . . ?
O4 C31 C32 C33 -179.2(6) . . . . ?
O4 C31 C32 O6 -0.3(9) . . . . ?
O6 C32 C33 C34 -178.9(6) . . . . ?
O7 C2 C3 C4 177.4(6) . . . . ?
O7 C2 C7 C6 -173.8(6) . . . . ?
O7 C2 C7 O5 5.4(8) . . . . ?
O8 N6 O9 Sm2 -10.6(5) . . . . ?
O9 N6 O8 Sm2 10.7(5) . . . . ?
O10 N6 O8 Sm2 -169.1(5) . . . . ?
O10 N6 O9 Sm2 169.2(5) . . . . ?
O11 N7 O12 Sm2 -4.4(6) . . . . ?
O12 N7 O11 Sm2 4.4(6) . . . . ?
O13 N7 O11 Sm2 -174.2(5) . . . . ?
O13 N7 O12 Sm2 174.3(5) . . . . ?
O14 N8 O15 Sm2 -2.3(7) . . . . ?
O15 N8 O14 Sm2 2.3(7) . . . . ?
O16 N8 O14 Sm2 -178.6(6) . . . . ?
O16 N8 O15 Sm2 178.6(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_b170121f_0m
_database_code_depnum_ccdc_archive 'CCDC 1542352'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_audit_creation_date             2018-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Dy2 N8 O16'
_chemical_formula_sum            'C36 H30 Dy2 N8 O16'
_chemical_formula_weight         1155.68
_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 21/c '
_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                   9.1598(6)
_cell_length_b                   13.9123(8)
_cell_length_c                   15.9391(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.185(2)
_cell_angle_gamma                90
_cell_volume                     1950.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.502
_cell_measurement_theta_min      2.749
_shelx_estimated_absorpt_T_max   0.697
_shelx_estimated_absorpt_T_min   0.443
_exptl_absorpt_coefficient_mu    3.887
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1644 before and 0.0744 after correction. The Ratio of minimum to maximum transmission is 0.7296. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            73150
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.666
_diffrn_reflns_theta_min         2.661
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3899
_reflns_number_total             4545
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.093
_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)+(0.0088P)²+1.4078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0405
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14),
 C15(H15)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_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
Dy1 Dy 0.49297(2) 0.63164(2) 0.51781(2) 0.02349(4) Uani 1 1 d . . . . .
O1 O 0.37846(18) 0.48846(10) 0.53435(10) 0.0253(4) Uani 1 1 d . . . . .
O2 O 0.3805(2) 0.30700(12) 0.58798(11) 0.0346(4) Uani 1 1 d . . . . .
O3 O 0.5792(2) 0.60656(13) 0.67538(11) 0.0360(4) Uani 1 1 d . . . . .
O4 O 0.7540(2) 0.63367(12) 0.61174(12) 0.0367(4) Uani 1 1 d . . . . .
O5 O 0.8160(2) 0.60513(16) 0.75161(13) 0.0547(6) Uani 1 1 d . . . . .
O6 O 0.3191(2) 0.74252(13) 0.41943(12) 0.0415(5) Uani 1 1 d . . . . .
O7 O 0.3170(2) 0.59937(13) 0.36852(12) 0.0402(4) Uani 1 1 d . . . . .
O8 O 0.2023(2) 0.71522(15) 0.28310(12) 0.0507(5) Uani 1 1 d . . . . .
N1 N 0.5317(2) 0.80456(14) 0.58976(13) 0.0332(5) Uani 1 1 d . . . . .
N2 N 0.2863(2) 0.68260(15) 0.57532(13) 0.0315(5) Uani 1 1 d . . . . .
N3 N 0.7204(3) 0.61477(14) 0.68221(14) 0.0351(5) Uani 1 1 d . . . . .
N4 N 0.2766(2) 0.68622(16) 0.35457(14) 0.0357(5) Uani 1 1 d . . . . .
C1 C 0.7718(4) 0.8462(2) 0.5643(2) 0.0479(7) Uani 1 1 d . . . . .
H1 H 0.7770 0.7858 0.5402 0.058 Uiso 1 1 calc R . . . .
C2 C 0.8851(4) 0.9124(2) 0.5675(2) 0.0589(9) Uani 1 1 d . . . . .
H2 H 0.9657 0.8964 0.5453 0.071 Uiso 1 1 calc R . . . .
C3 C 0.8799(5) 1.0040(2) 0.6043(2) 0.0662(11) Uani 1 1 d . . . . .
H3 H 0.9554 1.0489 0.6047 0.079 Uiso 1 1 calc R . . . .
C4 C 0.7657(5) 1.0270(2) 0.6391(2) 0.0629(10) Uani 1 1 d . . . . .
H4 H 0.7651 1.0870 0.6648 0.075 Uiso 1 1 calc R . . . .
C5 C 0.6472(4) 0.96115(19) 0.63714(18) 0.0476(8) Uani 1 1 d . . . . .
C6 C 0.6480(3) 0.86911(18) 0.59704(18) 0.0391(6) Uani 1 1 d . . . . .
C7 C 0.5289(4) 0.9804(2) 0.6753(2) 0.0551(9) Uani 1 1 d . . . . .
H7 H 0.5286 1.0377 0.7053 0.066 Uiso 1 1 calc R . . . .
C8 C 0.4167(4) 0.9165(2) 0.66845(19) 0.0503(8) Uani 1 1 d . . . . .
H8 H 0.3379 0.9291 0.6931 0.060 Uiso 1 1 calc R . . . .
C9 C 0.4201(3) 0.83005(19) 0.62331(17) 0.0382(6) Uani 1 1 d . . . . .
C10 C 0.2895(3) 0.76426(19) 0.61061(17) 0.0381(6) Uani 1 1 d . . . . .
H10 H 0.2065 0.7836 0.6293 0.046 Uiso 1 1 calc R . . . .
C11 C 0.1469(3) 0.62533(19) 0.55538(18) 0.0374(6) Uani 1 1 d . . . . .
H11A H 0.1074 0.6190 0.4925 0.045 Uiso 1 1 calc R . . . .
H11B H 0.0714 0.6590 0.5765 0.045 Uiso 1 1 calc R . . . .
C12 C 0.1708(3) 0.52727(19) 0.59542(16) 0.0317(5) Uani 1 1 d . . . . .
C13 C 0.0761(3) 0.4969(2) 0.64586(18) 0.0421(7) Uani 1 1 d . . . . .
H13 H 0.0065 0.5399 0.6576 0.050 Uiso 1 1 calc R . . . .
C14 C 0.0841(3) 0.4055(2) 0.67820(18) 0.0461(7) Uani 1 1 d . . . . .
H14 H 0.0217 0.3875 0.7126 0.055 Uiso 1 1 calc R . . . .
C15 C 0.1838(3) 0.3401(2) 0.66016(17) 0.0391(6) Uani 1 1 d . . . . .
H15 H 0.1876 0.2773 0.6806 0.047 Uiso 1 1 calc R . . . .
C16 C 0.2784(3) 0.36978(17) 0.61104(16) 0.0299(5) Uani 1 1 d . . . . .
C17 C 0.2784(3) 0.46322(17) 0.57964(14) 0.0254(5) Uani 1 1 d . . . . .
C18 C 0.4042(4) 0.2154(2) 0.6328(2) 0.0515(8) Uani 1 1 d . . . . .
H18A H 0.4744 0.1776 0.6119 0.077 Uiso 1 1 calc GR . . . .
H18B H 0.3090 0.1820 0.6219 0.077 Uiso 1 1 calc GR . . . .
H18C H 0.4447 0.2259 0.6945 0.077 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.7142(3) 3_666 ?
Dy1 O1 2.3004(15) . ?
Dy1 O1 2.3270(15) 3_666 ?
Dy1 O2 2.4503(16) 3_666 ?
Dy1 O3 2.4386(17) . ?
Dy1 O4 2.4416(19) . ?
Dy1 O6 2.4461(18) . ?
Dy1 O7 2.5148(19) . ?
Dy1 N1 2.646(2) . ?
Dy1 N2 2.428(2) . ?
Dy1 N3 2.867(2) . ?
Dy1 N4 2.898(2) . ?
O1 Dy1 2.3270(15) 3_666 ?
O1 C17 1.361(3) . ?
O2 Dy1 2.4502(16) 3_666 ?
O2 C16 1.402(3) . ?
O2 C18 1.447(3) . ?
O3 N3 1.272(3) . ?
O4 N3 1.272(3) . ?
O5 N3 1.212(3) . ?
O6 N4 1.269(3) . ?
O7 N4 1.265(3) . ?
O8 N4 1.221(3) . ?
N1 C6 1.373(3) . ?
N1 C9 1.327(3) . ?
N2 C10 1.264(3) . ?
N2 C11 1.462(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(4) . ?
C1 C6 1.411(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.410(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.352(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.414(5) . ?
C5 C6 1.432(4) . ?
C5 C7 1.408(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.340(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.406(4) . ?
C9 C10 1.475(4) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.496(4) . ?
C12 C13 1.402(4) . ?
C12 C17 1.402(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(4) . ?
C16 C17 1.393(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 Dy1 36.86(4) . 3_666 ?
O1 Dy1 Dy1 36.37(4) 3_666 3_666 ?
O1 Dy1 O1 73.23(6) . 3_666 ?
O1 Dy1 O2 67.72(5) 3_666 3_666 ?
O1 Dy1 O2 134.33(6) . 3_666 ?
O1 Dy1 O3 102.37(6) 3_666 . ?
O1 Dy1 O3 77.60(6) . . ?
O1 Dy1 O4 109.85(6) . . ?
O1 Dy1 O4 73.79(6) 3_666 . ?
O1 Dy1 O6 112.54(6) . . ?
O1 Dy1 O6 121.85(6) 3_666 . ?
O1 Dy1 O7 77.79(6) 3_666 . ?
O1 Dy1 O7 76.19(6) . . ?
O1 Dy1 N1 141.95(6) 3_666 . ?
O1 Dy1 N1 138.42(6) . . ?
O1 Dy1 N2 150.47(6) 3_666 . ?
O1 Dy1 N2 77.36(6) . . ?
O1 Dy1 N3 93.60(6) . . ?
O1 Dy1 N3 87.51(6) 3_666 . ?
O1 Dy1 N4 96.33(6) . . ?
O1 Dy1 N4 98.91(6) 3_666 . ?
O2 Dy1 Dy1 101.26(4) 3_666 3_666 ?
O2 Dy1 O7 73.29(6) 3_666 . ?
O2 Dy1 N1 87.10(6) 3_666 . ?
O2 Dy1 N3 107.16(6) 3_666 . ?
O2 Dy1 N4 68.11(6) 3_666 . ?
O3 Dy1 Dy1 90.07(4) . 3_666 ?
O3 Dy1 O2 132.76(6) . 3_666 ?
O3 Dy1 O4 52.37(6) . . ?
O3 Dy1 O6 135.78(6) . . ?
O3 Dy1 O7 152.52(6) . . ?
O3 Dy1 N1 73.62(6) . . ?
O3 Dy1 N3 26.18(6) . . ?
O3 Dy1 N4 154.99(6) . . ?
O4 Dy1 Dy1 92.03(4) . 3_666 ?
O4 Dy1 O2 81.26(6) . 3_666 ?
O4 Dy1 O6 137.48(6) . . ?
O4 Dy1 O7 147.36(6) . . ?
O4 Dy1 N1 74.55(6) . . ?
O4 Dy1 N3 26.19(6) . . ?
O4 Dy1 N4 148.77(6) . . ?
O6 Dy1 Dy1 124.61(4) . 3_666 ?
O6 Dy1 O2 71.78(6) . 3_666 ?
O6 Dy1 O7 51.30(6) . . ?
O6 Dy1 N1 71.89(6) . . ?
O6 Dy1 N3 144.59(6) . . ?
O6 Dy1 N4 25.72(6) . . ?
O7 Dy1 Dy1 73.72(4) . 3_666 ?
O7 Dy1 N1 123.06(6) . . ?
O7 Dy1 N3 163.98(6) . . ?
O7 Dy1 N4 25.80(6) . . ?
N1 Dy1 Dy1 163.07(4) . 3_666 ?
N1 Dy1 N3 72.71(6) . . ?
N1 Dy1 N4 97.26(6) . . ?
N2 Dy1 Dy1 114.18(5) . 3_666 ?
N2 Dy1 O2 136.56(6) . 3_666 ?
N2 Dy1 O3 73.50(6) . . ?
N2 Dy1 O4 119.89(7) . . ?
N2 Dy1 O6 67.72(7) . . ?
N2 Dy1 O7 92.73(7) . . ?
N2 Dy1 N1 66.14(7) . . ?
N2 Dy1 N3 97.08(7) . . ?
N2 Dy1 N4 81.50(6) . . ?
N3 Dy1 Dy1 90.67(4) . 3_666 ?
N3 Dy1 N4 169.39(6) . . ?
N4 Dy1 Dy1 99.52(5) . 3_666 ?
Dy1 O1 Dy1 106.77(6) . 3_666 ?
C17 O1 Dy1 132.84(13) . . ?
C17 O1 Dy1 119.14(13) . 3_666 ?
C16 O2 Dy1 116.20(13) . 3_666 ?
C16 O2 C18 116.0(2) . . ?
C18 O2 Dy1 127.77(16) . 3_666 ?
N3 O3 Dy1 96.04(14) . . ?
N3 O4 Dy1 95.90(14) . . ?
N4 O6 Dy1 97.48(14) . . ?
N4 O7 Dy1 94.29(14) . . ?
C6 N1 Dy1 129.67(17) . . ?
C9 N1 Dy1 113.09(17) . . ?
C9 N1 C6 117.2(2) . . ?
C10 N2 Dy1 120.40(19) . . ?
C10 N2 C11 119.8(2) . . ?
C11 N2 Dy1 118.95(15) . . ?
O3 N3 Dy1 57.78(12) . . ?
O4 N3 Dy1 57.91(12) . . ?
O4 N3 O3 115.7(2) . . ?
O5 N3 Dy1 178.33(18) . . ?
O5 N3 O3 121.8(2) . . ?
O5 N3 O4 122.5(2) . . ?
O6 N4 Dy1 56.80(12) . . ?
O7 N4 Dy1 59.91(12) . . ?
O7 N4 O6 116.0(2) . . ?
O8 N4 Dy1 171.03(17) . . ?
O8 N4 O6 121.4(2) . . ?
O8 N4 O7 122.6(2) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.6(3) . . ?
C6 C1 H1 119.7 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.4(3) . . ?
C7 C5 C4 123.1(3) . . ?
C7 C5 C6 117.5(3) . . ?
N1 C6 C1 120.3(2) . . ?
N1 C6 C5 121.5(3) . . ?
C1 C6 C5 118.2(3) . . ?
C5 C7 H7 119.9 . . ?
C8 C7 C5 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.9(3) . . ?
C9 C8 H8 120.6 . . ?
N1 C9 C8 124.3(3) . . ?
N1 C9 C10 117.7(2) . . ?
C8 C9 C10 117.9(3) . . ?
N2 C10 C9 122.5(2) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
N2 C11 C12 112.9(2) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 C17 119.3(2) . . ?
C17 C12 C11 122.0(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 O2 122.1(2) . . ?
C15 C16 C17 123.0(2) . . ?
C17 C16 O2 114.9(2) . . ?
O1 C17 C12 122.8(2) . . ?
O1 C17 C16 119.9(2) . . ?
C16 C17 C12 117.3(2) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C17 C12 30.2(3) . . . . ?
Dy1 O1 C17 C12 -164.48(18) 3_666 . . . ?
Dy1 O1 C17 C16 -151.00(17) . . . . ?
Dy1 O1 C17 C16 14.3(3) 3_666 . . . ?
Dy1 O2 C16 C15 170.73(19) 3_666 . . . ?
Dy1 O2 C16 C17 -8.4(3) 3_666 . . . ?
Dy1 O3 N3 O4 1.9(2) . . . . ?
Dy1 O3 N3 O5 -178.1(2) . . . . ?
Dy1 O4 N3 O3 -1.9(2) . . . . ?
Dy1 O4 N3 O5 178.1(2) . . . . ?
Dy1 O6 N4 O7 9.8(2) . . . . ?
Dy1 O6 N4 O8 -169.6(2) . . . . ?
Dy1 O7 N4 O6 -9.5(2) . . . . ?
Dy1 O7 N4 O8 169.9(2) . . . . ?
Dy1 N1 C6 C1 -0.9(4) . . . . ?
Dy1 N1 C6 C5 178.67(18) . . . . ?
Dy1 N1 C9 C8 177.2(2) . . . . ?
Dy1 N1 C9 C10 -4.3(3) . . . . ?
Dy1 N2 C10 C9 -3.5(3) . . . . ?
Dy1 N2 C11 C12 65.8(2) . . . . ?
O2 C16 C17 O1 -3.3(3) . . . . ?
O2 C16 C17 C12 175.5(2) . . . . ?
N1 C9 C10 N2 5.5(4) . . . . ?
N2 C11 C12 C13 127.7(3) . . . . ?
N2 C11 C12 C17 -56.2(3) . . . . ?
C1 C2 C3 C4 1.9(5) . . . . ?
C2 C1 C6 N1 176.8(3) . . . . ?
C2 C1 C6 C5 -2.8(4) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C3 C4 C5 C7 177.6(3) . . . . ?
C4 C5 C6 N1 -176.8(3) . . . . ?
C4 C5 C6 C1 2.8(4) . . . . ?
C4 C5 C7 C8 177.5(3) . . . . ?
C5 C7 C8 C9 0.5(4) . . . . ?
C6 N1 C9 C8 -2.7(4) . . . . ?
C6 N1 C9 C10 175.9(2) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
C6 C5 C7 C8 -4.3(4) . . . . ?
C7 C5 C6 N1 5.0(4) . . . . ?
C7 C5 C6 C1 -175.4(3) . . . . ?
C7 C8 C9 N1 3.3(4) . . . . ?
C7 C8 C9 C10 -175.3(3) . . . . ?
C8 C9 C10 N2 -175.9(3) . . . . ?
C9 N1 C6 C1 178.9(3) . . . . ?
C9 N1 C6 C5 -1.6(4) . . . . ?
C10 N2 C11 C12 -124.6(2) . . . . ?
C11 N2 C10 C9 -172.9(2) . . . . ?
C11 C12 C13 C14 174.6(3) . . . . ?
C11 C12 C17 O1 6.6(4) . . . . ?
C11 C12 C17 C16 -172.2(2) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C13 C12 C17 O1 -177.3(2) . . . . ?
C13 C12 C17 C16 3.9(4) . . . . ?
C13 C14 C15 C16 1.9(4) . . . . ?
C14 C15 C16 O2 -178.4(2) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 O1 177.6(2) . . . . ?
C15 C16 C17 C12 -3.6(4) . . . . ?
C17 C12 C13 C14 -1.6(4) . . . . ?
C18 O2 C16 C15 -12.2(4) . . . . ?
C18 O2 C16 C17 168.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
