# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_shelx_sq
_database_code_depnum_ccdc_archive 'CCDC 1491599'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;
_audit_creation_date             2018-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H53 Dy2 N9 O8'
_chemical_formula_sum            'C75 H53 Dy2 N9 O8'
_chemical_formula_weight         1533.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.2543(15)
_cell_length_b                   18.7296(13)
_cell_length_c                   22.2646(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.248(2)
_cell_angle_gamma                90
_cell_volume                     7229.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21641
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.678
_exptl_absorpt_coefficient_mu    2.110
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            91361
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.599
_diffrn_reflns_theta_min         3.009
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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                14342
_reflns_number_total             16698
_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       
;
Rigaku CrystalClear-SM Expert 2.1 b42 
;
_computing_data_collection       
;
Rigaku CrystalClear-SM Expert 2.1 b42 
;
_computing_data_reduction        
;
Rigaku CrystalClear-SM Expert 2.1 b42 
;
_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    shelxs
_refine_diff_density_max         2.660
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         16698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.027
_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)+(0.0415P)²+6.1430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 O8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C36(H36), C37(H37), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C53(H53), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65),
  C68(H68), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.40875(2) 0.44637(2) 0.46008(2) 0.02981(4) Uani 1 1 d . . . . .
Dy2 Dy 0.46185(2) 0.57943(2) 0.36714(2) 0.03077(4) Uani 1 1 d . . . . .
O1 O 0.40792(11) 0.41947(10) 0.56371(9) 0.0346(4) Uani 1 1 d . . . . .
O2 O 0.34824(11) 0.51782(10) 0.36742(9) 0.0355(4) Uani 1 1 d . . . . .
O3 O 0.48573(11) 0.45727(9) 0.39177(9) 0.0355(4) Uani 1 1 d . . . . .
O4 O 0.29142(11) 0.38976(10) 0.43670(10) 0.0397(4) Uani 1 1 d . . . . .
O5 O 0.42840(12) 0.32578(9) 0.44662(9) 0.0375(4) Uani 1 1 d . . . . .
O6 O 0.40731(11) 0.68011(10) 0.39653(9) 0.0370(4) Uani 1 1 d . . . . .
O7 O 0.50237(11) 0.67561(10) 0.32112(9) 0.0381(4) Uani 1 1 d . . . . .
O8 O 0.46514(11) 0.56134(9) 0.47158(9) 0.0302(4) Uani 1 1 d . . . . .
H8 H 0.433888 0.597543 0.485857 0.036 Uiso 1 1 calc R . . . .
N1 N 0.31603(13) 0.52357(12) 0.49593(10) 0.0333(5) Uani 1 1 d . . . . .
N2 N 0.17010(14) 0.52960(14) 0.64387(12) 0.0409(5) Uani 1 1 d . . . . .
N3 N 0.0225(2) 0.64459(17) 0.77540(18) 0.0678(9) Uani 1 1 d . . . . .
N4 N 0.35152(13) 0.58798(12) 0.26348(11) 0.0343(5) Uani 1 1 d . . . . .
N5 N 0.08120(18) 0.52824(16) 0.15807(15) 0.0600(8) Uani 1 1 d . . . . .
N6 N -0.2027(4) 0.5571(3) 0.0289(4) 0.134(3) Uani 1 1 d . . . . .
N7 N 0.52028(14) 0.51328(13) 0.29366(11) 0.0386(5) Uani 1 1 d . . . . .
N8 N 0.69005(14) 0.31550(13) 0.29159(11) 0.0410(5) Uani 1 1 d . . . . .
N9 N 0.8979(2) 0.18634(17) 0.23215(18) 0.0653(8) Uani 1 1 d . . . . .
C1 C 0.27285(16) 0.57611(14) 0.46404(13) 0.0354(6) Uani 1 1 d . . . . .
H1 H 0.283235 0.593741 0.427525 0.043 Uiso 1 1 calc R . . . .
C2 C 0.21228(17) 0.60734(16) 0.48130(14) 0.0404(6) Uani 1 1 d . . . . .
H2 H 0.183054 0.645386 0.457120 0.048 Uiso 1 1 calc R . . . .
C3 C 0.19609(16) 0.58218(15) 0.53336(13) 0.0375(6) Uani 1 1 d . . . . .
H3 H 0.155758 0.602999 0.545976 0.045 Uiso 1 1 calc R . . . .
C4 C 0.23954(15) 0.52515(15) 0.56822(13) 0.0347(6) Uani 1 1 d . . . . .
C5 C 0.22637(16) 0.49520(16) 0.62250(13) 0.0385(6) Uani 1 1 d . . . . .
C6 C 0.26769(17) 0.43617(17) 0.65001(15) 0.0437(7) Uani 1 1 d . . . . .
H6 H 0.255931 0.413754 0.684155 0.052 Uiso 1 1 calc R . . . .
C7 C 0.32679(17) 0.40774(16) 0.62939(14) 0.0408(6) Uani 1 1 d . . . . .
H7 H 0.353415 0.366195 0.649232 0.049 Uiso 1 1 calc R . . . .
C8 C 0.34688(16) 0.43933(15) 0.58057(13) 0.0349(6) Uani 1 1 d . . . . .
C9 C 0.29988(15) 0.49727(14) 0.54790(12) 0.0332(5) Uani 1 1 d . . . . .
C10 C 0.18020(18) 0.53228(18) 0.70294(15) 0.0458(7) Uani 1 1 d . . . . .
H10 H 0.223997 0.509728 0.731439 0.055 Uiso 1 1 calc R . . . .
C11 C 0.12510(19) 0.56979(17) 0.72783(16) 0.0454(7) Uani 1 1 d . . . . .
C12 C 0.1446(2) 0.5870(2) 0.79074(18) 0.0614(9) Uani 1 1 d . . . . .
H12 H 0.193211 0.573230 0.819226 0.074 Uiso 1 1 calc R . . . .
C13 C 0.0921(3) 0.6250(2) 0.8122(2) 0.0720(12) Uani 1 1 d . . . . .
H13 H 0.106816 0.637608 0.855675 0.086 Uiso 1 1 calc R . . . .
C14 C 0.0042(2) 0.6268(2) 0.7144(2) 0.0633(10) Uani 1 1 d . . . . .
H14 H -0.045187 0.640179 0.687147 0.076 Uiso 1 1 calc R . . . .
C15 C 0.0527(2) 0.59009(19) 0.68859(18) 0.0536(8) Uani 1 1 d . . . . .
H15 H 0.036864 0.578907 0.644773 0.064 Uiso 1 1 calc R . . . .
C16 C 0.35306(17) 0.62161(15) 0.21166(13) 0.0377(6) Uani 1 1 d . . . . .
H16 H 0.398171 0.647752 0.213084 0.045 Uiso 1 1 calc R . . . .
C17 C 0.29185(18) 0.62091(16) 0.15466(14) 0.0435(7) Uani 1 1 d . . . . .
H17 H 0.297421 0.643067 0.117953 0.052 Uiso 1 1 calc R . . . .
C18 C 0.2239(2) 0.58796(17) 0.15241(15) 0.0483(7) Uani 1 1 d . . . . .
H18 H 0.181478 0.588083 0.114545 0.058 Uiso 1 1 calc R . . . .
C19 C 0.21819(19) 0.55360(15) 0.20774(15) 0.0429(7) Uani 1 1 d . . . . .
C20 C 0.14855(19) 0.52254(18) 0.21113(16) 0.0502(7) Uani 1 1 d . . . . .
C21 C 0.14986(19) 0.48849(18) 0.26614(17) 0.0522(8) Uani 1 1 d . . . . .
H21 H 0.104082 0.466155 0.268432 0.063 Uiso 1 1 calc R . . . .
C22 C 0.21636(17) 0.48554(16) 0.31905(15) 0.0430(7) Uani 1 1 d . . . . .
H22 H 0.214488 0.460960 0.355863 0.052 Uiso 1 1 calc R . . . .
C23 C 0.28430(16) 0.51743(14) 0.31890(13) 0.0343(6) Uani 1 1 d . . . . .
C24 C 0.28438(16) 0.55287(13) 0.26155(13) 0.0346(6) Uani 1 1 d . . . . .
C25 C 0.0170(2) 0.5398(2) 0.1699(2) 0.0663(11) Uani 1 1 d . . . . .
H25 H 0.018185 0.545008 0.212657 0.080 Uiso 1 1 calc R . . . .
C26 C -0.0577(3) 0.5451(2) 0.1193(3) 0.0804(14) Uani 1 1 d . . . . .
C27 C -0.1232(2) 0.5645(3) 0.1354(3) 0.0953(18) Uani 1 1 d . . . . .
H27 H -0.118348 0.573809 0.178384 0.114 Uiso 1 1 calc R . . . .
C28 C -0.1933(3) 0.5703(3) 0.0910(4) 0.118(3) Uani 1 1 d . . . . .
H28 H -0.236623 0.583758 0.103367 0.141 Uiso 1 1 calc R . . . .
C29 C -0.1397(5) 0.5389(4) 0.0119(4) 0.131(3) Uani 1 1 d . . . . .
H29 H -0.145282 0.530016 -0.031358 0.157 Uiso 1 1 calc R . . . .
C30 C -0.0660(4) 0.5330(3) 0.0576(3) 0.107(2) Uani 1 1 d . . . . .
H30 H -0.022437 0.520525 0.045090 0.128 Uiso 1 1 calc R . . . .
C31 C 0.53515(19) 0.53930(18) 0.24330(14) 0.0475(8) Uani 1 1 d . . . . .
H31 H 0.512857 0.583822 0.226760 0.057 Uiso 1 1 calc R . . . .
C32 C 0.58198(19) 0.50457(19) 0.21324(15) 0.0516(8) Uani 1 1 d . . . . .
H32 H 0.589539 0.524608 0.176430 0.062 Uiso 1 1 calc R . . . .
C33 C 0.61640(19) 0.44219(18) 0.23708(14) 0.0464(7) Uani 1 1 d . . . . .
H33 H 0.648979 0.418574 0.217476 0.056 Uiso 1 1 calc R . . . .
C34 C 0.60370(17) 0.41247(16) 0.29105(13) 0.0389(6) Uani 1 1 d . . . . .
C35 C 0.64175(17) 0.34953(15) 0.32104(13) 0.0378(6) Uani 1 1 d . . . . .
C36 C 0.62674(17) 0.32570(14) 0.37445(13) 0.0377(6) Uani 1 1 d . . . . .
H36 H 0.652373 0.284182 0.395260 0.045 Uiso 1 1 calc R . . . .
C37 C 0.57483(17) 0.36089(14) 0.39894(13) 0.0362(6) Uani 1 1 d . . . . .
H37 H 0.565512 0.342124 0.435519 0.043 Uiso 1 1 calc R . . . .
C38 C 0.53653(16) 0.42237(14) 0.37142(13) 0.0343(6) Uani 1 1 d . . . . .
C39 C 0.55341(17) 0.44967(15) 0.31766(13) 0.0364(6) Uani 1 1 d . . . . .
C40 C 0.75264(17) 0.28712(15) 0.32411(14) 0.0402(6) Uani 1 1 d . . . . .
H40 H 0.767890 0.289152 0.368977 0.048 Uiso 1 1 calc R . . . .
C41 C 0.80224(17) 0.25066(15) 0.29221(15) 0.0416(6) Uani 1 1 d . . . . .
C42 C 0.8783(2) 0.23546(19) 0.32547(19) 0.0559(8) Uani 1 1 d . . . . .
H42 H 0.898925 0.245548 0.369379 0.067 Uiso 1 1 calc R . . . .
C43 C 0.9237(2) 0.2047(2) 0.2922(2) 0.0679(11) Uani 1 1 d . . . . .
H43 H 0.976691 0.196617 0.314285 0.081 Uiso 1 1 calc R . . . .
C44 C 0.8243(2) 0.1999(2) 0.20144(18) 0.0603(9) Uani 1 1 d . . . . .
H44 H 0.804593 0.186418 0.158223 0.072 Uiso 1 1 calc R . . . .
C45 C 0.7746(2) 0.23266(18) 0.22886(16) 0.0493(7) Uani 1 1 d . . . . .
H45 H 0.722647 0.242519 0.204690 0.059 Uiso 1 1 calc R . . . .
C46 C 0.15287(18) 0.38145(18) 0.45988(16) 0.0482(7) Uani 1 1 d . . . . .
H46 H 0.178385 0.426175 0.463245 0.058 Uiso 1 1 calc R . . . .
C47 C 0.08061(19) 0.3779(2) 0.46778(19) 0.0585(9) Uani 1 1 d . . . . .
H47 H 0.057364 0.419815 0.477562 0.070 Uiso 1 1 calc R . . . .
C48 C 0.0425(2) 0.3134(2) 0.46142(19) 0.0635(10) Uani 1 1 d . . . . .
H48 H -0.006913 0.310831 0.467049 0.076 Uiso 1 1 calc R . . . .
C49 C 0.0758(2) 0.2534(2) 0.4471(2) 0.0638(10) Uani 1 1 d . . . . .
H49 H 0.048830 0.209287 0.441726 0.077 Uiso 1 1 calc R . . . .
C50 C 0.14826(19) 0.25605(18) 0.44018(19) 0.0562(9) Uani 1 1 d . . . . .
H50 H 0.171135 0.213756 0.430642 0.067 Uiso 1 1 calc R . . . .
C51 C 0.18808(17) 0.32075(16) 0.44719(15) 0.0427(6) Uani 1 1 d . . . . .
C52 C 0.26887(17) 0.32708(15) 0.44407(14) 0.0393(6) Uani 1 1 d . . . . .
C53 C 0.31537(18) 0.26712(15) 0.45003(16) 0.0448(7) Uani 1 1 d . . . . .
H53 H 0.294352 0.222131 0.455593 0.054 Uiso 1 1 calc R . . . .
C54 C 0.39130(17) 0.26899(14) 0.44832(13) 0.0373(6) Uani 1 1 d . . . . .
C55 C 0.43153(17) 0.20024(14) 0.44465(13) 0.0380(6) Uani 1 1 d . . . . .
C56 C 0.41179(18) 0.13579(16) 0.46719(15) 0.0450(7) Uani 1 1 d . . . . .
H56 H 0.372525 0.134511 0.486851 0.054 Uiso 1 1 calc R . . . .
C57 C 0.4500(2) 0.07361(16) 0.46060(17) 0.0505(8) Uani 1 1 d . . . . .
H57 H 0.436263 0.029795 0.475701 0.061 Uiso 1 1 calc R . . . .
C58 C 0.5074(2) 0.07414(16) 0.43268(16) 0.0470(7) Uani 1 1 d . . . . .
H58 H 0.533025 0.031135 0.428526 0.056 Uiso 1 1 calc R . . . .
C59 C 0.52743(19) 0.13761(17) 0.41082(14) 0.0458(7) Uani 1 1 d . . . . .
H59 H 0.567238 0.138695 0.391730 0.055 Uiso 1 1 calc R . . . .
C60 C 0.48948(19) 0.19966(16) 0.41669(14) 0.0429(7) Uani 1 1 d . . . . .
H60 H 0.503469 0.243113 0.401160 0.052 Uiso 1 1 calc R . . . .
C61 C 0.32417(18) 0.75994(16) 0.45511(15) 0.0447(7) Uani 1 1 d . . . . .
H61 H 0.326958 0.709588 0.460518 0.054 Uiso 1 1 calc R . . . .
C62 C 0.27515(19) 0.79916(16) 0.47929(16) 0.0483(7) Uani 1 1 d . . . . .
H62 H 0.244301 0.775614 0.500543 0.058 Uiso 1 1 calc R . . . .
C63 C 0.27143(18) 0.87249(17) 0.47232(15) 0.0464(7) Uani 1 1 d . . . . .
H63 H 0.237550 0.899563 0.488234 0.056 Uiso 1 1 calc R . . . .
C64 C 0.3171(2) 0.90601(16) 0.44217(16) 0.0486(7) Uani 1 1 d . . . . .
H64 H 0.315416 0.956525 0.438145 0.058 Uiso 1 1 calc R . . . .
C65 C 0.36559(18) 0.86712(15) 0.41763(14) 0.0418(6) Uani 1 1 d . . . . .
H65 H 0.396658 0.891165 0.396852 0.050 Uiso 1 1 calc R . . . .
C66 C 0.36922(16) 0.79308(14) 0.42311(13) 0.0365(6) Uani 1 1 d . . . . .
C67 C 0.41707(16) 0.74703(14) 0.39459(13) 0.0351(6) Uani 1 1 d . . . . .
C68 C 0.46726(17) 0.77860(16) 0.36607(16) 0.0466(7) Uani 1 1 d . . . . .
H68 H 0.475663 0.828582 0.371369 0.056 Uiso 1 1 calc R . . . .
C69 C 0.50577(16) 0.74215(15) 0.33052(15) 0.0407(6) Uani 1 1 d . . . . .
C70 C 0.55374(18) 0.78427(18) 0.29926(19) 0.0545(9) Uani 1 1 d . . . . .
C71 C 0.5775(3) 0.8528(2) 0.3164(4) 0.121(3) Uani 1 1 d . . . . .
H71 H 0.563926 0.875314 0.349646 0.145 Uiso 1 1 calc R . . . .
C72 C 0.6213(3) 0.8899(3) 0.2854(5) 0.148(4) Uani 1 1 d . . . . .
H72 H 0.636853 0.937571 0.297585 0.177 Uiso 1 1 calc R . . . .
C73 C 0.6419(2) 0.8595(3) 0.2388(3) 0.108(2) Uani 1 1 d . . . . .
H73 H 0.672788 0.884620 0.218549 0.130 Uiso 1 1 calc R . . . .
C74 C 0.6183(2) 0.7937(4) 0.2215(2) 0.100(2) Uani 1 1 d . . . . .
H74 H 0.631553 0.772055 0.187749 0.120 Uiso 1 1 calc R . . . .
C75 C 0.5745(2) 0.7554(3) 0.25145(16) 0.0709(12) Uani 1 1 d . . . . .
H75 H 0.559015 0.708024 0.238067 0.085 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.8189(3) 3_666 ?
Dy1 Dy2 3.8627(3) 3_666 ?
Dy1 Dy2 3.5620(2) . ?
Dy1 O1 2.3662(18) . ?
Dy1 O2 2.4167(18) . ?
Dy1 O3 2.3807(17) . ?
Dy1 O4 2.2988(19) . ?
Dy1 O5 2.3211(18) . ?
Dy1 O8 2.3658(17) . ?
Dy1 O8 2.3326(19) 3_666 ?
Dy1 N1 2.537(2) . ?
Dy2 O1 2.394(2) 3_666 ?
Dy2 O2 2.3749(18) . ?
Dy2 O3 2.3614(18) . ?
Dy2 O6 2.3202(18) . ?
Dy2 O7 2.3060(17) . ?
Dy2 O8 2.3318(17) . ?
Dy2 N4 2.549(2) . ?
Dy2 N7 2.538(2) . ?
O1 C8 1.335(3) . ?
O2 C23 1.319(3) . ?
O3 C38 1.325(3) . ?
O4 C52 1.272(3) . ?
O5 C54 1.268(3) . ?
O6 C67 1.269(3) . ?
O7 C69 1.262(4) . ?
O8 H8 1.0000 . ?
N1 C1 1.320(3) . ?
N1 C9 1.372(3) . ?
N2 C5 1.415(3) . ?
N2 C10 1.271(4) . ?
N3 C13 1.329(6) . ?
N3 C14 1.335(5) . ?
N4 C16 1.322(3) . ?
N4 C24 1.380(4) . ?
N5 C20 1.417(4) . ?
N5 C25 1.297(5) . ?
N6 C28 1.361(10) . ?
N6 C29 1.362(10) . ?
N7 C31 1.326(3) . ?
N7 C39 1.367(3) . ?
N8 C35 1.406(3) . ?
N8 C40 1.263(4) . ?
N9 C43 1.316(5) . ?
N9 C44 1.327(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.407(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(4) . ?
C4 C5 1.419(4) . ?
C4 C9 1.415(4) . ?
C5 C6 1.370(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C8 C9 1.432(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.470(4) . ?
C11 C12 1.371(5) . ?
C11 C15 1.390(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.380(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.404(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.423(4) . ?
C19 C20 1.421(4) . ?
C19 C24 1.410(4) . ?
C20 C21 1.375(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.403(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(4) . ?
C23 C24 1.439(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.476(6) . ?
C26 C27 1.398(7) . ?
C26 C30 1.353(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.355(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.415(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.400(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.354(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.408(4) . ?
C34 C35 1.424(4) . ?
C34 C39 1.421(4) . ?
C35 C36 1.376(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.398(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(4) . ?
C38 C39 1.421(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.481(4) . ?
C41 C42 1.383(5) . ?
C41 C45 1.383(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.398(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.385(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.386(5) . ?
C46 C51 1.378(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.363(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.379(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.397(4) . ?
C51 C52 1.503(4) . ?
C52 C53 1.389(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.399(4) . ?
C54 C55 1.497(4) . ?
C55 C56 1.397(4) . ?
C55 C60 1.385(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.376(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.376(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.380(4) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.390(4) . ?
C61 C66 1.391(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.381(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.375(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.383(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(4) . ?
C66 C67 1.503(4) . ?
C67 C68 1.399(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.391(4) . ?
C69 C70 1.502(4) . ?
C70 C71 1.371(6) . ?
C70 C75 1.350(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.395(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.335(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.323(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.389(5) . ?
C75 H75 0.9500 . ?

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
Dy1 Dy1 Dy2 55.249(5) 3_666 3_666 ?
Dy2 Dy1 Dy1 62.999(5) . 3_666 ?
Dy2 Dy1 Dy2 118.248(5) . 3_666 ?
O1 Dy1 Dy1 85.94(5) . 3_666 ?
O1 Dy1 Dy2 36.00(5) . 3_666 ?
O1 Dy1 Dy2 143.26(5) . . ?
O1 Dy1 O2 144.05(6) . . ?
O1 Dy1 O3 145.73(7) . . ?
O1 Dy1 N1 66.80(6) . . ?
O2 Dy1 Dy1 101.83(5) . 3_666 ?
O2 Dy1 Dy2 153.25(5) . 3_666 ?
O2 Dy1 Dy2 41.53(4) . . ?
O2 Dy1 N1 77.37(6) . . ?
O3 Dy1 Dy1 69.45(5) . 3_666 ?
O3 Dy1 Dy2 110.35(5) . 3_666 ?
O3 Dy1 Dy2 41.11(4) . . ?
O3 Dy1 O2 67.08(6) . . ?
O3 Dy1 N1 137.51(6) . . ?
O4 Dy1 Dy1 164.40(5) . 3_666 ?
O4 Dy1 Dy2 126.50(5) . . ?
O4 Dy1 Dy2 113.81(5) . 3_666 ?
O4 Dy1 O1 80.37(7) . . ?
O4 Dy1 O2 85.28(6) . . ?
O4 Dy1 O3 126.11(7) . . ?
O4 Dy1 O5 72.09(7) . . ?
O4 Dy1 O8 141.94(6) . . ?
O4 Dy1 O8 141.11(6) . 3_666 ?
O4 Dy1 N1 70.62(7) . . ?
O5 Dy1 Dy1 115.12(5) . 3_666 ?
O5 Dy1 Dy2 86.32(5) . 3_666 ?
O5 Dy1 Dy2 121.65(4) . . ?
O5 Dy1 O1 88.12(6) . . ?
O5 Dy1 O2 118.45(7) . . ?
O5 Dy1 O3 81.66(6) . . ?
O5 Dy1 O8 145.10(6) . . ?
O5 Dy1 O8 82.14(7) . 3_666 ?
O5 Dy1 N1 137.76(7) . . ?
O8 Dy1 Dy1 35.92(4) 3_666 3_666 ?
O8 Dy1 Dy1 35.34(4) . 3_666 ?
O8 Dy1 Dy2 91.71(4) 3_666 . ?
O8 Dy1 Dy2 40.34(4) . . ?
O8 Dy1 Dy2 34.09(4) 3_666 3_666 ?
O8 Dy1 Dy2 84.06(4) . 3_666 ?
O8 Dy1 O1 69.95(6) 3_666 . ?
O8 Dy1 O1 102.93(6) . . ?
O8 Dy1 O2 133.24(6) 3_666 . ?
O8 Dy1 O2 69.84(6) . . ?
O8 Dy1 O3 70.56(6) . . ?
O8 Dy1 O3 76.27(6) 3_666 . ?
O8 Dy1 O8 71.26(7) 3_666 . ?
O8 Dy1 N1 75.98(6) . . ?
O8 Dy1 N1 116.70(7) 3_666 . ?
N1 Dy1 Dy1 97.15(5) . 3_666 ?
N1 Dy1 Dy2 96.53(5) . . ?
N1 Dy1 Dy2 91.04(5) . 3_666 ?
Dy1 Dy2 Dy1 61.751(6) . 3_666 ?
O1 Dy2 Dy1 35.52(4) 3_666 3_666 ?
O1 Dy2 Dy1 91.63(4) 3_666 . ?
O1 Dy2 N4 157.78(6) 3_666 . ?
O1 Dy2 N7 83.43(7) 3_666 . ?
O2 Dy2 Dy1 101.47(4) . 3_666 ?
O2 Dy2 Dy1 42.43(4) . . ?
O2 Dy2 O1 134.00(6) . 3_666 ?
O2 Dy2 N4 65.79(7) . . ?
O2 Dy2 N7 107.95(7) . . ?
O3 Dy2 Dy1 41.52(4) . . ?
O3 Dy2 Dy1 68.69(5) . 3_666 ?
O3 Dy2 O1 77.58(7) . 3_666 ?
O3 Dy2 O2 68.07(7) . . ?
O3 Dy2 N4 107.89(7) . . ?
O3 Dy2 N7 65.95(7) . . ?
O6 Dy2 Dy1 90.20(5) . 3_666 ?
O6 Dy2 Dy1 100.72(4) . . ?
O6 Dy2 O1 103.83(7) . 3_666 ?
O6 Dy2 O2 86.68(7) . . ?
O6 Dy2 O3 141.85(6) . . ?
O6 Dy2 O8 73.52(6) . . ?
O6 Dy2 N4 85.25(7) . . ?
O6 Dy2 N7 151.95(7) . . ?
O7 Dy2 Dy1 171.21(5) . . ?
O7 Dy2 Dy1 111.04(5) . 3_666 ?
O7 Dy2 O1 83.51(6) . 3_666 ?
O7 Dy2 O2 141.50(7) . . ?
O7 Dy2 O3 142.99(6) . . ?
O7 Dy2 O6 73.50(7) . . ?
O7 Dy2 O8 130.16(7) . . ?
O7 Dy2 N4 79.69(7) . . ?
O7 Dy2 N7 80.61(7) . . ?
O8 Dy2 Dy1 34.10(5) . 3_666 ?
O8 Dy2 Dy1 41.05(4) . . ?
O8 Dy2 O1 69.48(6) . 3_666 ?
O8 Dy2 O2 71.14(6) . . ?
O8 Dy2 O3 71.48(6) . . ?
O8 Dy2 N4 132.72(7) . . ?
O8 Dy2 N7 133.39(7) . . ?
N4 Dy2 Dy1 166.65(5) . 3_666 ?
N4 Dy2 Dy1 106.77(5) . . ?
N7 Dy2 Dy1 109.36(5) . 3_666 ?
N7 Dy2 Dy1 106.18(5) . . ?
N7 Dy2 N4 79.60(7) . . ?
Dy1 O1 Dy2 108.48(7) . 3_666 ?
C8 O1 Dy1 118.39(16) . . ?
C8 O1 Dy2 124.40(17) . 3_666 ?
Dy2 O2 Dy1 96.04(7) . . ?
C23 O2 Dy1 138.31(16) . . ?
C23 O2 Dy2 123.37(15) . . ?
Dy2 O3 Dy1 97.38(6) . . ?
C38 O3 Dy1 142.42(16) . . ?
C38 O3 Dy2 119.78(15) . . ?
C52 O4 Dy1 135.48(19) . . ?
C54 O5 Dy1 134.99(18) . . ?
C67 O6 Dy2 135.74(18) . . ?
C69 O7 Dy2 134.72(18) . . ?
Dy1 O8 Dy1 108.74(7) 3_666 . ?
Dy1 O8 H8 112.3 3_666 . ?
Dy1 O8 H8 112.3 . . ?
Dy2 O8 Dy1 98.62(7) . . ?
Dy2 O8 Dy1 111.81(7) . 3_666 ?
Dy2 O8 H8 112.3 . . ?
C1 N1 Dy1 126.89(17) . . ?
C1 N1 C9 118.1(2) . . ?
C9 N1 Dy1 113.67(17) . . ?
C10 N2 C5 118.7(3) . . ?
C13 N3 C14 116.4(3) . . ?
C16 N4 Dy2 126.39(19) . . ?
C16 N4 C24 117.5(2) . . ?
C24 N4 Dy2 116.13(16) . . ?
C25 N5 C20 116.5(3) . . ?
C28 N6 C29 118.6(6) . . ?
C31 N7 Dy2 127.2(2) . . ?
C31 N7 C39 117.9(2) . . ?
C39 N7 Dy2 113.41(16) . . ?
C40 N8 C35 120.7(3) . . ?
C43 N9 C44 117.2(3) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(2) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 123.5(2) . . ?
C3 C4 C9 117.6(2) . . ?
C9 C4 C5 118.9(2) . . ?
N2 C5 C4 116.1(2) . . ?
C6 C5 N2 125.0(2) . . ?
C6 C5 C4 118.9(2) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.1(2) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
O1 C8 C7 123.5(2) . . ?
O1 C8 C9 119.2(2) . . ?
C7 C8 C9 117.3(2) . . ?
N1 C9 C4 122.1(2) . . ?
N1 C9 C8 116.6(2) . . ?
C4 C9 C8 121.3(2) . . ?
N2 C10 H10 119.5 . . ?
N2 C10 C11 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 C15 118.0(3) . . ?
C15 C11 C10 121.5(3) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(4) . . ?
C13 C12 H12 120.6 . . ?
N3 C13 C12 123.9(4) . . ?
N3 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
N3 C14 H14 118.0 . . ?
N3 C14 C15 124.0(4) . . ?
C15 C14 H14 118.0 . . ?
C11 C15 H15 120.6 . . ?
C14 C15 C11 118.8(4) . . ?
C14 C15 H15 120.6 . . ?
N4 C16 H16 118.1 . . ?
N4 C16 C17 123.8(3) . . ?
C17 C16 H16 118.1 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.9(3) . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 122.8(3) . . ?
C24 C19 C18 117.7(3) . . ?
C24 C19 C20 119.6(3) . . ?
N5 C20 C19 118.8(3) . . ?
C21 C20 N5 123.1(3) . . ?
C21 C20 C19 118.1(3) . . ?
C20 C21 H21 118.8 . . ?
C20 C21 C22 122.4(3) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
O2 C23 C22 124.5(2) . . ?
O2 C23 C24 118.5(2) . . ?
C22 C23 C24 116.9(3) . . ?
N4 C24 C19 122.6(2) . . ?
N4 C24 C23 116.1(2) . . ?
C19 C24 C23 121.3(3) . . ?
N5 C25 H25 118.9 . . ?
N5 C25 C26 122.2(4) . . ?
C26 C25 H25 118.9 . . ?
C27 C26 C25 118.8(5) . . ?
C30 C26 C25 123.1(5) . . ?
C30 C26 C27 118.1(5) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.5(7) . . ?
C28 C27 H27 119.3 . . ?
N6 C28 H28 119.4 . . ?
C27 C28 N6 121.1(7) . . ?
C27 C28 H28 119.4 . . ?
N6 C29 H29 119.5 . . ?
N6 C29 C30 121.0(8) . . ?
C30 C29 H29 119.5 . . ?
C26 C30 C29 119.8(7) . . ?
C26 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
N7 C31 H31 118.3 . . ?
N7 C31 C32 123.4(3) . . ?
C32 C31 H31 118.3 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 122.8(3) . . ?
C33 C34 C39 117.5(3) . . ?
C39 C34 C35 119.6(2) . . ?
N8 C35 C34 116.2(2) . . ?
C36 C35 N8 125.4(3) . . ?
C36 C35 C34 118.3(2) . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.8(3) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 121.9(2) . . ?
C38 C37 H37 119.0 . . ?
O3 C38 C37 124.7(2) . . ?
O3 C38 C39 118.0(2) . . ?
C37 C38 C39 117.3(2) . . ?
N7 C39 C34 121.9(2) . . ?
N7 C39 C38 117.2(2) . . ?
C34 C39 C38 120.9(2) . . ?
N8 C40 H40 120.1 . . ?
N8 C40 C41 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.0(3) . . ?
C45 C41 C40 121.2(3) . . ?
C45 C41 C42 118.7(3) . . ?
C41 C42 H42 121.2 . . ?
C41 C42 C43 117.6(4) . . ?
C43 C42 H42 121.2 . . ?
N9 C43 C42 124.2(4) . . ?
N9 C43 H43 117.9 . . ?
C42 C43 H43 117.9 . . ?
N9 C44 H44 118.2 . . ?
N9 C44 C45 123.7(4) . . ?
C45 C44 H44 118.2 . . ?
C41 C45 C44 118.5(3) . . ?
C41 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C47 C46 H46 119.7 . . ?
C51 C46 H46 119.7 . . ?
C51 C46 C47 120.6(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 119.9(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.7(3) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(3) . . ?
C51 C50 H50 119.9 . . ?
C46 C51 C50 118.6(3) . . ?
C46 C51 C52 118.2(3) . . ?
C50 C51 C52 123.2(3) . . ?
O4 C52 C51 116.2(3) . . ?
O4 C52 C53 123.1(3) . . ?
C53 C52 C51 120.7(2) . . ?
C52 C53 H53 118.0 . . ?
C52 C53 C54 123.9(3) . . ?
C54 C53 H53 118.0 . . ?
O5 C54 C53 124.4(3) . . ?
O5 C54 C55 116.4(2) . . ?
C53 C54 C55 119.2(2) . . ?
C56 C55 C54 122.5(3) . . ?
C60 C55 C54 119.2(2) . . ?
C60 C55 C56 118.3(3) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.5(3) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.4(3) . . ?
C58 C57 H57 119.3 . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.3(3) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C55 C60 H60 119.1 . . ?
C59 C60 C55 121.7(3) . . ?
C59 C60 H60 119.1 . . ?
C62 C61 H61 119.4 . . ?
C62 C61 C66 121.2(3) . . ?
C66 C61 H61 119.4 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.8(3) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.5(3) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.6 . . ?
C63 C64 C65 120.9(3) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.6(3) . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C65 118.0(3) . . ?
C61 C66 C67 118.4(2) . . ?
C65 C66 C67 123.6(3) . . ?
O6 C67 C66 116.5(2) . . ?
O6 C67 C68 123.5(3) . . ?
C68 C67 C66 120.0(2) . . ?
C67 C68 H68 117.6 . . ?
C69 C68 C67 124.8(3) . . ?
C69 C68 H68 117.6 . . ?
O7 C69 C68 124.9(2) . . ?
O7 C69 C70 116.6(3) . . ?
C68 C69 C70 118.5(3) . . ?
C71 C70 C69 122.9(4) . . ?
C75 C70 C69 120.2(3) . . ?
C75 C70 C71 116.9(4) . . ?
C70 C71 H71 119.7 . . ?
C70 C71 C72 120.6(6) . . ?
C72 C71 H71 119.7 . . ?
C71 C72 H72 119.5 . . ?
C73 C72 C71 121.1(6) . . ?
C73 C72 H72 119.5 . . ?
C72 C73 H73 120.7 . . ?
C74 C73 C72 118.6(4) . . ?
C74 C73 H73 120.7 . . ?
C73 C74 H74 119.1 . . ?
C73 C74 C75 121.7(5) . . ?
C75 C74 H74 119.1 . . ?
C70 C75 C74 121.1(5) . . ?
C70 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C8 C7 157.6(2) . . . . ?
Dy1 O1 C8 C9 -23.7(3) . . . . ?
Dy1 O2 C23 C22 25.5(4) . . . . ?
Dy1 O2 C23 C24 -154.83(18) . . . . ?
Dy1 O3 C38 C37 -13.7(5) . . . . ?
Dy1 O3 C38 C39 166.4(2) . . . . ?
Dy1 O4 C52 C51 154.9(2) . . . . ?
Dy1 O4 C52 C53 -24.1(5) . . . . ?
Dy1 O5 C54 C53 11.0(5) . . . . ?
Dy1 O5 C54 C55 -172.49(18) . . . . ?
Dy1 N1 C1 C2 167.3(2) . . . . ?
Dy1 N1 C9 C4 -168.4(2) . . . . ?
Dy1 N1 C9 C8 11.0(3) . . . . ?
Dy2 O1 C8 C7 -58.6(4) 3_666 . . . ?
Dy2 O1 C8 C9 120.0(2) 3_666 . . . ?
Dy2 O2 C23 C22 -176.2(2) . . . . ?
Dy2 O2 C23 C24 3.4(3) . . . . ?
Dy2 O3 C38 C37 156.7(2) . . . . ?
Dy2 O3 C38 C39 -23.1(3) . . . . ?
Dy2 O6 C67 C66 -176.95(17) . . . . ?
Dy2 O6 C67 C68 5.1(4) . . . . ?
Dy2 O7 C69 C68 -15.6(5) . . . . ?
Dy2 O7 C69 C70 165.9(2) . . . . ?
Dy2 N4 C16 C17 176.1(2) . . . . ?
Dy2 N4 C24 C19 179.2(2) . . . . ?
Dy2 N4 C24 C23 1.6(3) . . . . ?
Dy2 N7 C31 C32 165.8(3) . . . . ?
Dy2 N7 C39 C34 -165.7(2) . . . . ?
Dy2 N7 C39 C38 13.3(3) . . . . ?
O1 C8 C9 N1 7.3(4) . . . . ?
O1 C8 C9 C4 -173.3(3) . . . . ?
O2 C23 C24 N4 -3.3(4) . . . . ?
O2 C23 C24 C19 179.2(3) . . . . ?
O3 C38 C39 N7 4.9(4) . . . . ?
O3 C38 C39 C34 -176.1(3) . . . . ?
O4 C52 C53 C54 -0.3(5) . . . . ?
O5 C54 C55 C56 157.3(3) . . . . ?
O5 C54 C55 C60 -24.1(4) . . . . ?
O6 C67 C68 C69 7.5(5) . . . . ?
O7 C69 C70 C71 -164.4(4) . . . . ?
O7 C69 C70 C75 16.6(5) . . . . ?
N1 C1 C2 C3 -0.6(5) . . . . ?
N2 C5 C6 C7 -175.1(3) . . . . ?
N2 C10 C11 C12 -164.7(3) . . . . ?
N2 C10 C11 C15 14.0(5) . . . . ?
N3 C14 C15 C11 0.3(6) . . . . ?
N4 C16 C17 C18 4.6(5) . . . . ?
N5 C20 C21 C22 -177.7(3) . . . . ?
N5 C25 C26 C27 -173.9(4) . . . . ?
N5 C25 C26 C30 5.3(6) . . . . ?
N6 C29 C30 C26 0.4(9) . . . . ?
N7 C31 C32 C33 -2.1(6) . . . . ?
N8 C35 C36 C37 -176.7(3) . . . . ?
N8 C40 C41 C42 163.8(3) . . . . ?
N8 C40 C41 C45 -14.7(4) . . . . ?
N9 C44 C45 C41 -1.8(6) . . . . ?
C1 N1 C9 C4 -0.7(4) . . . . ?
C1 N1 C9 C8 178.8(3) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C2 C3 C4 C5 -179.4(3) . . . . ?
C2 C3 C4 C9 1.3(4) . . . . ?
C3 C4 C5 N2 -5.0(4) . . . . ?
C3 C4 C5 C6 174.8(3) . . . . ?
C3 C4 C9 N1 -0.6(4) . . . . ?
C3 C4 C9 C8 -180.0(3) . . . . ?
C4 C5 C6 C7 5.1(5) . . . . ?
C5 N2 C10 C11 177.6(3) . . . . ?
C5 C4 C9 N1 -179.9(3) . . . . ?
C5 C4 C9 C8 0.7(4) . . . . ?
C5 C6 C7 C8 1.2(5) . . . . ?
C6 C7 C8 O1 172.3(3) . . . . ?
C6 C7 C8 C9 -6.3(5) . . . . ?
C7 C8 C9 N1 -174.0(3) . . . . ?
C7 C8 C9 C4 5.4(4) . . . . ?
C9 N1 C1 C2 1.3(4) . . . . ?
C9 C4 C5 N2 174.3(3) . . . . ?
C9 C4 C5 C6 -5.9(4) . . . . ?
C10 N2 C5 C4 -145.1(3) . . . . ?
C10 N2 C5 C6 35.2(5) . . . . ?
C10 C11 C12 C13 177.5(3) . . . . ?
C10 C11 C15 C14 -178.4(3) . . . . ?
C11 C12 C13 N3 1.5(6) . . . . ?
C12 C11 C15 C14 0.4(5) . . . . ?
C13 N3 C14 C15 0.0(6) . . . . ?
C14 N3 C13 C12 -0.9(6) . . . . ?
C15 C11 C12 C13 -1.2(5) . . . . ?
C16 N4 C24 C19 -1.9(4) . . . . ?
C16 N4 C24 C23 -179.4(2) . . . . ?
C16 C17 C18 C19 -1.7(5) . . . . ?
C17 C18 C19 C20 175.4(3) . . . . ?
C17 C18 C19 C24 -2.6(5) . . . . ?
C18 C19 C20 N5 -2.4(5) . . . . ?
C18 C19 C20 C21 177.8(3) . . . . ?
C18 C19 C24 N4 4.5(4) . . . . ?
C18 C19 C24 C23 -178.1(3) . . . . ?
C19 C20 C21 C22 2.1(5) . . . . ?
C20 N5 C25 C26 -178.5(3) . . . . ?
C20 C19 C24 N4 -173.6(3) . . . . ?
C20 C19 C24 C23 3.8(4) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C21 C22 C23 O2 178.6(3) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C22 C23 C24 N4 176.4(2) . . . . ?
C22 C23 C24 C19 -1.2(4) . . . . ?
C24 N4 C16 C17 -2.8(4) . . . . ?
C24 C19 C20 N5 175.5(3) . . . . ?
C24 C19 C20 C21 -4.2(5) . . . . ?
C25 N5 C20 C19 -140.7(3) . . . . ?
C25 N5 C20 C21 39.0(5) . . . . ?
C25 C26 C27 C28 180.0(4) . . . . ?
C25 C26 C30 C29 179.8(5) . . . . ?
C26 C27 C28 N6 0.3(8) . . . . ?
C27 C26 C30 C29 -1.1(7) . . . . ?
C28 N6 C29 C30 0.6(9) . . . . ?
C29 N6 C28 C27 -0.9(9) . . . . ?
C30 C26 C27 C28 0.8(7) . . . . ?
C31 N7 C39 C34 1.3(5) . . . . ?
C31 N7 C39 C38 -179.7(3) . . . . ?
C31 C32 C33 C34 1.0(5) . . . . ?
C32 C33 C34 C35 -175.9(3) . . . . ?
C32 C33 C34 C39 1.0(5) . . . . ?
C33 C34 C35 N8 -3.6(4) . . . . ?
C33 C34 C35 C36 178.5(3) . . . . ?
C33 C34 C39 N7 -2.3(5) . . . . ?
C33 C34 C39 C38 178.8(3) . . . . ?
C34 C35 C36 C37 1.0(4) . . . . ?
C35 N8 C40 C41 179.2(3) . . . . ?
C35 C34 C39 N7 174.7(3) . . . . ?
C35 C34 C39 C38 -4.2(4) . . . . ?
C35 C36 C37 C38 -1.1(5) . . . . ?
C36 C37 C38 O3 178.7(3) . . . . ?
C36 C37 C38 C39 -1.4(4) . . . . ?
C37 C38 C39 N7 -175.0(3) . . . . ?
C37 C38 C39 C34 4.0(4) . . . . ?
C39 N7 C31 C32 0.9(5) . . . . ?
C39 C34 C35 N8 179.5(3) . . . . ?
C39 C34 C35 C36 1.7(4) . . . . ?
C40 N8 C35 C34 142.6(3) . . . . ?
C40 N8 C35 C36 -39.7(5) . . . . ?
C40 C41 C42 C43 -176.4(3) . . . . ?
C40 C41 C45 C44 178.7(3) . . . . ?
C41 C42 C43 N9 -3.4(6) . . . . ?
C42 C41 C45 C44 0.2(5) . . . . ?
C43 N9 C44 C45 0.7(6) . . . . ?
C44 N9 C43 C42 1.9(6) . . . . ?
C45 C41 C42 C43 2.1(5) . . . . ?
C46 C47 C48 C49 -0.3(6) . . . . ?
C46 C51 C52 O4 -18.0(4) . . . . ?
C46 C51 C52 C53 161.0(3) . . . . ?
C47 C46 C51 C50 2.3(5) . . . . ?
C47 C46 C51 C52 -175.4(3) . . . . ?
C47 C48 C49 C50 1.5(6) . . . . ?
C48 C49 C50 C51 -0.7(6) . . . . ?
C49 C50 C51 C46 -1.2(5) . . . . ?
C49 C50 C51 C52 176.4(3) . . . . ?
C50 C51 C52 O4 164.4(3) . . . . ?
C50 C51 C52 C53 -16.5(5) . . . . ?
C51 C46 C47 C48 -1.6(6) . . . . ?
C51 C52 C53 C54 -179.3(3) . . . . ?
C52 C53 C54 O5 6.3(5) . . . . ?
C52 C53 C54 C55 -170.1(3) . . . . ?
C53 C54 C55 C56 -26.0(4) . . . . ?
C53 C54 C55 C60 152.6(3) . . . . ?
C54 C55 C56 C57 178.1(3) . . . . ?
C54 C55 C60 C59 -178.6(3) . . . . ?
C55 C56 C57 C58 0.4(5) . . . . ?
C56 C55 C60 C59 0.0(5) . . . . ?
C56 C57 C58 C59 0.0(5) . . . . ?
C57 C58 C59 C60 -0.5(5) . . . . ?
C58 C59 C60 C55 0.5(5) . . . . ?
C60 C55 C56 C57 -0.4(5) . . . . ?
C61 C62 C63 C64 -0.8(5) . . . . ?
C61 C66 C67 O6 6.6(4) . . . . ?
C61 C66 C67 C68 -175.4(3) . . . . ?
C62 C61 C66 C65 1.9(5) . . . . ?
C62 C61 C66 C67 -176.1(3) . . . . ?
C62 C63 C64 C65 1.3(5) . . . . ?
C63 C64 C65 C66 -0.2(5) . . . . ?
C64 C65 C66 C61 -1.4(5) . . . . ?
C64 C65 C66 C67 176.5(3) . . . . ?
C65 C66 C67 O6 -171.4(3) . . . . ?
C65 C66 C67 C68 6.7(4) . . . . ?
C66 C61 C62 C63 -0.8(5) . . . . ?
C66 C67 C68 C69 -170.4(3) . . . . ?
C67 C68 C69 O7 -2.4(5) . . . . ?
C67 C68 C69 C70 176.0(3) . . . . ?
C68 C69 C70 C71 17.1(6) . . . . ?
C68 C69 C70 C75 -162.0(3) . . . . ?
C69 C70 C71 C72 -179.3(5) . . . . ?
C69 C70 C75 C74 179.4(4) . . . . ?
C70 C71 C72 C73 -0.6(10) . . . . ?
C71 C70 C75 C74 0.3(6) . . . . ?
C71 C72 C73 C74 1.5(10) . . . . ?
C72 C73 C74 C75 -1.5(8) . . . . ?
C73 C74 C75 C70 0.6(7) . . . . ?
C75 C70 C71 C72 -0.3(8) . . . . ?

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1491601'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;
_audit_creation_date             2018-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C75 H47 N9 O8 Tb2, 2(C2 H3 N), 0.5(C2 H5 O)'
_chemical_formula_sum            'C80 H55.50 N11 O8.50 Tb2'
_chemical_formula_weight         1624.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.2718(9)
_cell_length_b                   18.6972(9)
_cell_length_c                   22.4643(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.6820(10)
_cell_angle_gamma                90
_cell_volume                     7270.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21124
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_T_max  0.7958
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       block
_exptl_crystal_F_000             3242
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            72935
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         3.014
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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                14015
_reflns_number_total             16534
_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-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.951
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         16534
_refine_ls_number_restraints     391
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.037
_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)+(0.0695P)²+14.1501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1190
_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. Restrained distances
 O9-C82
 1.4 with sigma of 0.01
 N10-C77 = N11-C79 = N12-C81
 2.66 with sigma of 0.01
 N10-C76 = N11-C78 = N12-C80
 1.12 with sigma of 0.01
 C76-C77 = C78-C79 = C80-C81 = C82-C83
 1.54 with sigma of 0.01
 C40-C41 = C40-C41'
 1.48 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N10 \\sim C76 \\sim C77 \\sim N11 \\sim C78 \\sim C79 \\sim N12 \\sim C80 \\sim
C81 \\sim O9 \\sim C82 \\sim C83: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C41 \\sim C42 \\sim C43 \\sim N9 \\sim C44 \\sim C45 \\sim C41' \\sim C42'
\\sim C43' \\sim N9' \\sim C44' \\sim C45': within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N10) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(N11)
\\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(N12) \\sim Ueq,
Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C83) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(N9)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C41') \\sim Ueq,
Uanis(C42') \\sim Ueq, Uanis(C43') \\sim Ueq, Uanis(N9') \\sim Ueq, Uanis(C44')
\\sim Ueq, Uanis(C45') \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(C41')=Sof(C42')=Sof(C43')=Sof(N9')=Sof(C44')=Sof(C45')=1-FVAR(1)
 Sof(C41)=Sof(C42)=Sof(C43)=Sof(N9)=Sof(C44)=Sof(C45)=FVAR(1)
 Fixed Sof: N11(0.5) C78(0.5) C79(0.5) H79A(0.5) H79B(0.5) H79C(0.5) N12(0.5)
 C80(0.5) C81(0.5) H81A(0.5) H81B(0.5) H81C(0.5) O9(0.5) C82(0.5) H82A(0.5)
 H82B(0.5) C83(0.5) H83A(0.5) H83B(0.5) H83C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C82(H82A,H82B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C36(H36), C37(H37), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53),
  C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C68(H68), C71(H71), C72(H72), C73(H73), C74(H74),
  C75(H75)
5.c Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,
 H83C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.03829(2) 0.41771(2) 0.63173(2) 0.03351(6) Uani 1 1 d . . . . .
Tb2 Tb 0.09226(2) 0.55372(2) 0.54095(2) 0.03284(6) Uani 1 1 d . . . . .
O1 O -0.09304(16) 0.41802(15) 0.56238(14) 0.0380(6) Uani 1 1 d . . . . .
O2 O 0.01501(17) 0.54178(15) 0.60858(14) 0.0388(6) Uani 1 1 d . . . . .
O3 O 0.15289(16) 0.47929(16) 0.63191(13) 0.0397(6) Uani 1 1 d . . . . .
O4 O -0.00120(16) 0.32032(15) 0.67766(14) 0.0404(6) Uani 1 1 d . . . . .
O5 O 0.09320(17) 0.31651(15) 0.60202(14) 0.0405(6) Uani 1 1 d . . . . .
O6 O 0.07375(17) 0.67521(15) 0.55539(14) 0.0413(6) Uani 1 1 d . . . . .
O7 O 0.21082(17) 0.61061(16) 0.56401(15) 0.0425(7) Uani 1 1 d . . . . .
O8 O 0.03484(16) 0.43727(14) 0.52793(13) 0.0341(6) Uani 1 1 d . . . . .
N1 N -0.18473(19) 0.52382(18) 0.49561(16) 0.0361(7) Uani 1 1 d . . . . .
N2 N -0.3291(2) 0.5296(2) 0.64297(19) 0.0468(9) Uani 1 1 d . . . . .
N3 N -0.4753(3) 0.6428(3) 0.7745(3) 0.0797(16) Uani 1 1 d . . . . .
N4 N -0.0204(2) 0.4842(2) 0.70498(16) 0.0408(8) Uani 1 1 d . . . . .
N5 N -0.1878(2) 0.6838(2) 0.70871(18) 0.0441(8) Uani 1 1 d . . . . .
N6 N -0.3945(3) 0.8134(3) 0.7680(3) 0.0740(14) Uani 1 1 d . . . . .
N7 N 0.1492(2) 0.41041(17) 0.73608(16) 0.0359(7) Uani 1 1 d . . . . .
N8 N 0.4204(3) 0.4704(3) 0.8428(3) 0.0754(14) Uani 1 1 d . . . . .
C1 C -0.2270(2) 0.5775(2) 0.4649(2) 0.0396(9) Uani 1 1 d . . . . .
H1 H -0.216186 0.595875 0.429167 0.048 Uiso 1 1 calc R . . . .
C2 C -0.2869(3) 0.6089(2) 0.4819(2) 0.0449(10) Uani 1 1 d . . . . .
H2 H -0.315904 0.647514 0.458326 0.054 Uiso 1 1 calc R . . . .
C3 C -0.3030(2) 0.5828(2) 0.5335(2) 0.0431(9) Uani 1 1 d . . . . .
H3 H -0.343102 0.603608 0.546182 0.052 Uiso 1 1 calc R . . . .
C4 C -0.2602(2) 0.5254(2) 0.56756(19) 0.0390(9) Uani 1 1 d . . . . .
C5 C -0.2735(2) 0.4950(3) 0.6211(2) 0.0427(9) Uani 1 1 d . . . . .
C6 C -0.2326(3) 0.4350(3) 0.6482(2) 0.0472(10) Uani 1 1 d . . . . .
H6 H -0.244051 0.412319 0.681979 0.057 Uiso 1 1 calc R . . . .
C7 C -0.1745(2) 0.4066(2) 0.6271(2) 0.0436(10) Uani 1 1 d . . . . .
H7 H -0.148440 0.364360 0.646143 0.052 Uiso 1 1 calc R . . . .
C8 C -0.1539(2) 0.4385(2) 0.5789(2) 0.0382(9) Uani 1 1 d . . . . .
C9 C -0.2002(2) 0.4970(2) 0.54712(19) 0.0365(8) Uani 1 1 d . . . . .
C10 C -0.3193(3) 0.5313(3) 0.7013(2) 0.0498(11) Uani 1 1 d . . . . .
H10 H -0.275858 0.507850 0.729536 0.060 Uiso 1 1 calc R . . . .
C11 C -0.3740(3) 0.5689(3) 0.7264(3) 0.0524(11) Uani 1 1 d . . . . .
C12 C -0.3543(4) 0.5843(4) 0.7893(3) 0.0711(16) Uani 1 1 d . . . . .
H12 H -0.305891 0.569771 0.817687 0.085 Uiso 1 1 calc R . . . .
C13 C -0.4068(5) 0.6214(4) 0.8103(4) 0.088(2) Uani 1 1 d . . . . .
H13 H -0.392303 0.632279 0.853871 0.105 Uiso 1 1 calc R . . . .
C14 C -0.4931(4) 0.6270(4) 0.7140(4) 0.0772(18) Uani 1 1 d . . . . .
H14 H -0.542296 0.641612 0.686896 0.093 Uiso 1 1 calc R . . . .
C15 C -0.4456(3) 0.5910(3) 0.6874(3) 0.0663(15) Uani 1 1 d . . . . .
H15 H -0.461587 0.581611 0.643571 0.080 Uiso 1 1 calc R . . . .
C16 C -0.0358(3) 0.4575(3) 0.7546(2) 0.0504(11) Uani 1 1 d . . . . .
H16 H -0.013786 0.412613 0.770604 0.060 Uiso 1 1 calc R . . . .
C17 C -0.0826(3) 0.4918(3) 0.7844(2) 0.0528(12) Uani 1 1 d . . . . .
H17 H -0.091074 0.471001 0.820171 0.063 Uiso 1 1 calc R . . . .
C18 C -0.1155(3) 0.5553(3) 0.7613(2) 0.0475(10) Uani 1 1 d . . . . .
H18 H -0.147399 0.579300 0.781063 0.057 Uiso 1 1 calc R . . . .
C19 C -0.1026(2) 0.5856(2) 0.7082(2) 0.0404(9) Uani 1 1 d . . . . .
C20 C -0.1398(2) 0.6499(2) 0.6791(2) 0.0402(9) Uani 1 1 d . . . . .
C21 C -0.1247(2) 0.6743(2) 0.6267(2) 0.0412(9) Uani 1 1 d . . . . .
H21 H -0.149891 0.716294 0.606463 0.049 Uiso 1 1 calc R . . . .
C22 C -0.0729(2) 0.6388(2) 0.6021(2) 0.0403(9) Uani 1 1 d . . . . .
H22 H -0.063322 0.657994 0.566181 0.048 Uiso 1 1 calc R . . . .
C23 C -0.0353(2) 0.5766(2) 0.62883(19) 0.0368(8) Uani 1 1 d . . . . .
C24 C -0.0526(2) 0.5482(2) 0.6819(2) 0.0389(9) Uani 1 1 d . . . . .
C25 C -0.2507(3) 0.7129(2) 0.6763(2) 0.0454(10) Uani 1 1 d . . . . .
H25 H -0.266204 0.711187 0.631761 0.055 Uiso 1 1 calc R . . . .
C26 C -0.2998(3) 0.7495(2) 0.7081(2) 0.0464(10) Uani 1 1 d . . . . .
C27 C -0.2724(3) 0.7648(3) 0.7711(2) 0.0547(11) Uani 1 1 d . . . . .
H27 H -0.220727 0.753298 0.795197 0.066 Uiso 1 1 calc R . . . .
C28 C -0.3221(4) 0.7977(3) 0.7991(3) 0.0667(15) Uani 1 1 d . . . . .
H28 H -0.302627 0.809276 0.842536 0.080 Uiso 1 1 calc R . . . .
C29 C -0.4210(4) 0.7955(4) 0.7071(4) 0.083(2) Uani 1 1 d . . . . .
H29 H -0.473956 0.803990 0.684903 0.100 Uiso 1 1 calc R . . . .
C30 C -0.3757(3) 0.7651(4) 0.6743(3) 0.0701(16) Uani 1 1 d . . . . .
H30 H -0.396092 0.755419 0.630584 0.084 Uiso 1 1 calc R . . . .
C31 C 0.1471(2) 0.3776(2) 0.78720(19) 0.0378(8) Uani 1 1 d . . . . .
H31 H 0.102313 0.350640 0.785127 0.045 Uiso 1 1 calc R . . . .
C32 C 0.2075(3) 0.3802(3) 0.8450(2) 0.0490(10) Uani 1 1 d . . . . .
H32 H 0.201491 0.358867 0.881542 0.059 Uiso 1 1 calc R . . . .
C33 C 0.2747(3) 0.4138(3) 0.8478(2) 0.0600(14) Uani 1 1 d . . . . .
H33 H 0.316750 0.414664 0.885909 0.072 Uiso 1 1 calc R . . . .
C34 C 0.2813(3) 0.4475(3) 0.7933(2) 0.0545(12) Uani 1 1 d . . . . .
C35 C 0.3517(3) 0.4771(3) 0.7897(3) 0.0658(15) Uani 1 1 d . . . . .
C36 C 0.3503(3) 0.5124(3) 0.7358(3) 0.0663(16) Uani 1 1 d . . . . .
H36 H 0.395601 0.536667 0.734854 0.080 Uiso 1 1 calc R . . . .
C37 C 0.2841(2) 0.5140(2) 0.6816(2) 0.0435(9) Uani 1 1 d . . . . .
H37 H 0.286345 0.537860 0.644853 0.052 Uiso 1 1 calc R . . . .
C38 C 0.2160(2) 0.4813(2) 0.68137(18) 0.0349(8) Uani 1 1 d . . . . .
C39 C 0.2153(2) 0.4463(2) 0.73859(19) 0.0360(8) Uani 1 1 d . . . . .
C40 C 0.4848(3) 0.4598(4) 0.8314(4) 0.093(3) Uani 1 1 d D . . . .
C41 C 0.5477(14) 0.4615(19) 0.8933(9) 0.087(3) Uani 0.313(9) 1 d D U P A 1
C42 C 0.6167(16) 0.4511(14) 0.8983(15) 0.090(3) Uani 0.313(9) 1 d . U P A 1
C43 C 0.706(2) 0.4330(19) 0.9413(18) 0.092(3) Uani 0.313(9) 1 d . U P A 1
N9 N 0.6812(16) 0.4493(14) 1.0117(14) 0.104(3) Uani 0.313(9) 1 d . U P A 1
C44 C 0.6120(17) 0.4733(16) 1.0148(15) 0.103(4) Uani 0.313(9) 1 d . U P A 1
C45 C 0.5379(17) 0.4800(16) 0.9599(14) 0.098(4) Uani 0.313(9) 1 d . U P A 1
C41' C 0.5627(5) 0.4511(7) 0.8779(6) 0.079(3) Uani 0.687(9) 1 d D U P A 2
C42' C 0.6237(6) 0.4315(6) 0.8585(6) 0.079(2) Uani 0.687(9) 1 d . U P A 2
C43' C 0.6972(7) 0.4265(7) 0.9042(8) 0.095(3) Uani 0.687(9) 1 d . U P A 2
N9' N 0.7031(8) 0.4401(6) 0.9704(6) 0.099(3) Uani 0.687(9) 1 d . U P A 2
C44' C 0.6434(9) 0.4587(7) 0.9835(8) 0.101(3) Uani 0.687(9) 1 d . U P A 2
C45' C 0.5702(7) 0.4624(7) 0.9413(7) 0.092(2) Uani 0.687(9) 1 d . U P A 2
C46 C -0.0713(3) 0.2379(4) 0.7463(2) 0.0678(16) Uani 1 1 d . . . . .
H46 H -0.053493 0.284340 0.761306 0.081 Uiso 1 1 calc R . . . .
C47 C -0.1164(4) 0.1993(5) 0.7755(3) 0.085(2) Uani 1 1 d . . . . .
H47 H -0.128908 0.219898 0.809698 0.101 Uiso 1 1 calc R . . . .
C48 C -0.1419(4) 0.1330(4) 0.7551(4) 0.095(3) Uani 1 1 d . . . . .
H48 H -0.170952 0.106242 0.775702 0.114 Uiso 1 1 calc R . . . .
C49 C -0.1255(5) 0.1041(4) 0.7039(6) 0.125(4) Uani 1 1 d . . . . .
H49 H -0.145655 0.058724 0.687694 0.150 Uiso 1 1 calc R . . . .
C50 C -0.0793(4) 0.1424(3) 0.6765(5) 0.099(3) Uani 1 1 d . . . . .
H50 H -0.065687 0.121666 0.642871 0.119 Uiso 1 1 calc R . . . .
C51 C -0.0529(3) 0.2104(3) 0.6975(3) 0.0523(12) Uani 1 1 d . . . . .
C52 C -0.0046(2) 0.2530(2) 0.6674(2) 0.0435(10) Uani 1 1 d . . . . .
C53 C 0.0339(3) 0.2175(2) 0.6323(2) 0.0482(11) Uani 1 1 d . . . . .
H53 H 0.025906 0.167403 0.627146 0.058 Uiso 1 1 calc R . . . .
C54 C 0.0837(2) 0.2491(2) 0.60381(19) 0.0383(8) Uani 1 1 d . . . . .
C55 C 0.1318(2) 0.2040(2) 0.5757(2) 0.0409(9) Uani 1 1 d . . . . .
C56 C 0.1378(3) 0.1297(2) 0.5823(2) 0.0491(10) Uani 1 1 d . . . . .
H56 H 0.108390 0.105283 0.603983 0.059 Uiso 1 1 calc R . . . .
C57 C 0.1858(3) 0.0916(3) 0.5580(3) 0.0559(12) Uani 1 1 d . . . . .
H57 H 0.188793 0.041139 0.563018 0.067 Uiso 1 1 calc R . . . .
C58 C 0.2300(3) 0.1251(3) 0.5262(2) 0.0515(11) Uani 1 1 d . . . . .
H58 H 0.264236 0.098392 0.510755 0.062 Uiso 1 1 calc R . . . .
C59 C 0.2231(3) 0.1982(3) 0.5176(2) 0.0505(11) Uani 1 1 d . . . . .
H59 H 0.251649 0.222104 0.494931 0.061 Uiso 1 1 calc R . . . .
C60 C 0.1744(3) 0.2367(2) 0.5420(2) 0.0472(10) Uani 1 1 d . . . . .
H60 H 0.170012 0.286885 0.535441 0.057 Uiso 1 1 calc R . . . .
C61 C 0.0126(3) 0.8014(3) 0.5846(2) 0.0463(10) Uani 1 1 d . . . . .
H61 H -0.001210 0.757727 0.599922 0.056 Uiso 1 1 calc R . . . .
C62 C -0.0259(3) 0.8640(3) 0.5903(2) 0.0511(11) Uani 1 1 d . . . . .
H62 H -0.065542 0.862745 0.609220 0.061 Uiso 1 1 calc R . . . .
C63 C -0.0068(3) 0.9271(3) 0.5688(3) 0.0526(11) Uani 1 1 d . . . . .
H63 H -0.032779 0.969934 0.572830 0.063 Uiso 1 1 calc R . . . .
C64 C 0.0514(3) 0.9283(3) 0.5407(3) 0.0559(12) Uani 1 1 d . . . . .
H64 H 0.064637 0.972180 0.525485 0.067 Uiso 1 1 calc R . . . .
C65 C 0.0899(3) 0.8661(3) 0.5350(2) 0.0502(11) Uani 1 1 d . . . . .
H65 H 0.129448 0.867458 0.515991 0.060 Uiso 1 1 calc R . . . .
C66 C 0.0702(3) 0.8012(2) 0.5572(2) 0.0413(9) Uani 1 1 d . . . . .
C67 C 0.1107(3) 0.7323(2) 0.5536(2) 0.0405(9) Uani 1 1 d . . . . .
C68 C 0.1865(3) 0.7342(2) 0.5516(3) 0.0498(11) Uani 1 1 d . . . . .
H68 H 0.207444 0.779289 0.546138 0.060 Uiso 1 1 calc R . . . .
C69 C 0.2332(2) 0.6735(2) 0.5571(2) 0.0436(9) Uani 1 1 d . . . . .
C70 C 0.3136(2) 0.6801(2) 0.5537(2) 0.0477(10) Uani 1 1 d . . . . .
C71 C 0.3534(3) 0.7443(3) 0.5608(3) 0.0643(15) Uani 1 1 d . . . . .
H71 H 0.330982 0.786598 0.570857 0.077 Uiso 1 1 calc R . . . .
C72 C 0.4260(3) 0.7471(3) 0.5534(3) 0.0726(17) Uani 1 1 d . . . . .
H72 H 0.452867 0.791320 0.558452 0.087 Uiso 1 1 calc R . . . .
C73 C 0.4590(3) 0.6869(3) 0.5389(3) 0.0714(17) Uani 1 1 d . . . . .
H73 H 0.508370 0.689234 0.533431 0.086 Uiso 1 1 calc R . . . .
C74 C 0.4203(3) 0.6229(3) 0.5323(3) 0.0654(15) Uani 1 1 d . . . . .
H74 H 0.443056 0.580803 0.522234 0.079 Uiso 1 1 calc R . . . .
C75 C 0.3482(3) 0.6193(3) 0.5404(2) 0.0526(11) Uani 1 1 d . . . . .
H75 H 0.322426 0.574605 0.536741 0.063 Uiso 1 1 calc R . . . .
N10 N 0.3935(5) 0.1873(6) 0.4817(4) 0.153(4) Uani 1 1 d D U . . .
C76 C 0.4383(5) 0.1862(6) 0.5281(4) 0.123(3) Uani 1 1 d D U . . .
C77 C 0.5112(5) 0.1631(7) 0.5826(4) 0.158(4) Uani 1 1 d D U . . .
H77A H 0.516882 0.110992 0.582046 0.237 Uiso 1 1 calc GR . . . .
H77B H 0.505686 0.177767 0.622853 0.237 Uiso 1 1 calc GR . . . .
H77C H 0.557028 0.185920 0.577374 0.237 Uiso 1 1 calc GR . . . .
N11 N 0.6685(8) 0.2211(7) 0.7668(6) 0.099(4) Uani 0.5 1 d D U P . .
C78 C 0.6920(10) 0.2777(8) 0.7663(9) 0.112(5) Uani 0.5 1 d D U P . .
C79 C 0.7260(11) 0.3512(7) 0.7811(9) 0.115(5) Uani 0.5 1 d D U P . .
H79A H 0.733699 0.362249 0.825367 0.172 Uiso 0.5 1 calc GR . P . .
H79B H 0.690713 0.386300 0.754358 0.172 Uiso 0.5 1 calc GR . P . .
H79C H 0.775767 0.352958 0.773363 0.172 Uiso 0.5 1 calc GR . P . .
N12 N 0.7422(9) 0.2402(8) 0.6040(7) 0.132(5) Uani 0.5 1 d D U P . .
C80 C 0.7196(11) 0.1844(8) 0.6051(10) 0.126(5) Uani 0.5 1 d D U P . .
C81 C 0.6800(12) 0.1155(9) 0.6146(11) 0.139(7) Uani 0.5 1 d D U P . .
H81A H 0.718347 0.077101 0.627389 0.208 Uiso 0.5 1 calc GR . P . .
H81B H 0.640218 0.102303 0.575237 0.208 Uiso 0.5 1 calc GR . P . .
H81C H 0.655997 0.122866 0.647423 0.208 Uiso 0.5 1 calc GR . P . .
O9 O 0.5045(8) 0.4157(7) 0.5918(6) 0.125(4) Uani 0.5 1 d D U P . .
C82 C 0.4866(9) 0.4082(6) 0.6461(7) 0.088(4) Uani 0.5 1 d D U P . .
H82A H 0.432142 0.422083 0.638863 0.105 Uiso 0.5 1 calc R . P . .
H82B H 0.520043 0.439793 0.679114 0.105 Uiso 0.5 1 calc R . P . .
C83 C 0.4989(9) 0.3305(6) 0.6673(8) 0.100(4) Uani 0.5 1 d D U P . .
H83A H 0.548672 0.313746 0.664869 0.150 Uiso 0.5 1 calc GR . P . .
H83B H 0.457255 0.301014 0.640016 0.150 Uiso 0.5 1 calc GR . P . .
H83C H 0.498691 0.326686 0.710804 0.150 Uiso 0.5 1 calc GR . P . .


_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 Tb2 3.8852(3) 3_566 ?
Tb1 Tb2 3.5897(3) . ?
Tb1 O1 2.406(3) . ?
Tb1 O2 2.386(3) . ?
Tb1 O3 2.388(3) . ?
Tb1 O4 2.319(3) . ?
Tb1 O5 2.337(3) . ?
Tb1 O8 2.341(3) . ?
Tb1 N4 2.557(4) . ?
Tb1 N7 2.565(4) . ?
Tb2 Tb2 3.8489(4) 3_566 ?
Tb2 O1 2.385(3) 3_566 ?
Tb2 O2 2.393(3) . ?
Tb2 O3 2.427(3) . ?
Tb2 O6 2.335(3) . ?
Tb2 O7 2.318(3) . ?
Tb2 O8 2.394(3) . ?
Tb2 O8 2.348(3) 3_566 ?
Tb2 N1 2.553(3) 3_566 ?
O1 C8 1.337(5) . ?
O2 C23 1.320(5) . ?
O3 C38 1.321(5) . ?
O4 C52 1.278(5) . ?
O5 C54 1.275(5) . ?
O6 C67 1.269(5) . ?
O7 C69 1.271(5) . ?
N1 C1 1.319(5) . ?
N1 C9 1.371(5) . ?
N2 C5 1.417(6) . ?
N2 C10 1.265(6) . ?
N3 C13 1.315(10) . ?
N3 C14 1.326(9) . ?
N4 C16 1.330(5) . ?
N4 C24 1.359(5) . ?
N5 C20 1.409(5) . ?
N5 C25 1.268(6) . ?
N6 C28 1.316(8) . ?
N6 C29 1.339(9) . ?
N7 C31 1.313(5) . ?
N7 C39 1.366(5) . ?
N8 C35 1.435(7) . ?
N8 C40 1.296(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.400(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(6) . ?
C4 C5 1.420(6) . ?
C4 C9 1.420(6) . ?
C5 C6 1.377(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(5) . ?
C8 C9 1.426(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.473(7) . ?
C11 C12 1.372(8) . ?
C11 C15 1.384(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.375(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.399(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.356(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.408(6) . ?
C19 C20 1.432(6) . ?
C19 C24 1.421(6) . ?
C20 C21 1.371(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.406(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(6) . ?
C23 C24 1.430(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.481(6) . ?
C26 C27 1.371(7) . ?
C26 C30 1.381(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.404(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.394(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.411(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.363(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.416(7) . ?
C34 C35 1.425(7) . ?
C34 C39 1.420(7) . ?
C35 C36 1.371(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.417(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(6) . ?
C38 C39 1.447(5) . ?
C40 C41 1.493(10) . ?
C40 C41' 1.479(8) . ?
C41 C42 1.24(4) . ?
C41 C45 1.60(4) . ?
C42 C43 1.65(5) . ?
C43 N9 1.81(5) . ?
N9 C44 1.36(4) . ?
C44 C45 1.52(4) . ?
C41' C42' 1.371(16) . ?
C41' C45' 1.401(18) . ?
C42' C43' 1.408(16) . ?
C43' N9' 1.477(18) . ?
N9' C44' 1.27(2) . ?
C44' C45' 1.372(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.404(7) . ?
C46 C51 1.350(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.354(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.392(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(9) . ?
C51 C52 1.501(6) . ?
C52 C53 1.381(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.400(6) . ?
C54 C55 1.495(6) . ?
C55 C56 1.398(6) . ?
C55 C60 1.389(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.371(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(6) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.393(7) . ?
C61 C66 1.380(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.361(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.399(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.386(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.402(6) . ?
C66 C67 1.502(6) . ?
C67 C68 1.401(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.401(6) . ?
C69 C70 1.501(6) . ?
C70 C71 1.386(7) . ?
C70 C75 1.379(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.389(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.365(9) . ?
C73 H73 0.9500 . ?
C73 C74 1.374(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.388(7) . ?
C75 H75 0.9500 . ?
N10 C76 1.100(7) . ?
C76 C77 1.555(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
N11 C78 1.143(8) . ?
C78 C79 1.501(8) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
N12 C80 1.124(8) . ?
C80 C81 1.526(8) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O9 C82 1.368(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.524(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Tb2 Tb1 Tb2 61.832(6) . 3_566 ?
O1 Tb1 Tb2 35.63(6) . 3_566 ?
O1 Tb1 Tb2 91.66(6) . . ?
O1 Tb1 N4 83.02(11) . . ?
O1 Tb1 N7 157.53(10) . . ?
O2 Tb1 Tb2 68.84(7) . 3_566 ?
O2 Tb1 Tb2 41.37(6) . . ?
O2 Tb1 O1 77.60(10) . . ?
O2 Tb1 O3 68.08(10) . . ?
O2 Tb1 N4 65.47(10) . . ?
O2 Tb1 N7 106.53(10) . . ?
O3 Tb1 Tb2 42.21(6) . . ?
O3 Tb1 Tb2 101.13(7) . 3_566 ?
O3 Tb1 O1 133.78(9) . . ?
O3 Tb1 N4 108.22(11) . . ?
O3 Tb1 N7 65.69(10) . . ?
O4 Tb1 Tb2 111.91(7) . 3_566 ?
O4 Tb1 Tb2 171.99(8) . . ?
O4 Tb1 O1 84.38(10) . . ?
O4 Tb1 O2 143.25(10) . . ?
O4 Tb1 O3 140.83(10) . . ?
O4 Tb1 O5 73.42(10) . . ?
O4 Tb1 O8 130.76(10) . . ?
O4 Tb1 N4 80.86(11) . . ?
O4 Tb1 N7 79.57(10) . . ?
O5 Tb1 Tb2 100.96(7) . . ?
O5 Tb1 Tb2 90.50(7) . 3_566 ?
O5 Tb1 O1 104.32(10) . . ?
O5 Tb1 O2 142.00(9) . . ?
O5 Tb1 O3 86.24(10) . . ?
O5 Tb1 O8 73.69(10) . . ?
O5 Tb1 N4 152.22(10) . . ?
O5 Tb1 N7 86.11(10) . . ?
O8 Tb1 Tb2 34.11(7) . 3_566 ?
O8 Tb1 Tb2 41.25(7) . . ?
O8 Tb1 O1 69.62(9) . . ?
O8 Tb1 O2 71.63(10) . . ?
O8 Tb1 O3 70.75(9) . . ?
O8 Tb1 N4 133.00(10) . . ?
O8 Tb1 N7 132.84(10) . . ?
N4 Tb1 Tb2 105.62(8) . . ?
N4 Tb1 Tb2 109.00(8) . 3_566 ?
N4 Tb1 N7 79.01(11) . . ?
N7 Tb1 Tb2 106.05(7) . . ?
N7 Tb1 Tb2 166.55(7) . 3_566 ?
Tb1 Tb2 Tb1 118.168(6) . 3_566 ?
Tb1 Tb2 Tb2 62.860(6) . 3_566 ?
Tb2 Tb2 Tb1 55.307(6) 3_566 3_566 ?
O1 Tb2 Tb1 142.96(7) 3_566 . ?
O1 Tb2 Tb1 36.00(7) 3_566 3_566 ?
O1 Tb2 Tb2 85.86(7) 3_566 3_566 ?
O1 Tb2 O2 145.82(10) 3_566 . ?
O1 Tb2 O3 143.43(10) 3_566 . ?
O1 Tb2 O8 102.80(10) 3_566 . ?
O1 Tb2 N1 66.54(10) 3_566 3_566 ?
O2 Tb2 Tb1 41.23(7) . . ?
O2 Tb2 Tb1 110.39(7) . 3_566 ?
O2 Tb2 Tb2 69.52(7) . 3_566 ?
O2 Tb2 O3 67.35(10) . . ?
O2 Tb2 O8 70.62(10) . . ?
O2 Tb2 N1 137.49(10) . 3_566 ?
O3 Tb2 Tb1 41.39(7) . . ?
O3 Tb2 Tb1 152.65(7) . 3_566 ?
O3 Tb2 Tb2 101.36(7) . 3_566 ?
O3 Tb2 N1 76.98(10) . 3_566 ?
O6 Tb2 Tb1 86.27(8) . 3_566 ?
O6 Tb2 Tb1 122.14(7) . . ?
O6 Tb2 Tb2 115.50(7) . 3_566 ?
O6 Tb2 O1 88.05(10) . 3_566 ?
O6 Tb2 O2 82.03(10) . . ?
O6 Tb2 O3 119.23(10) . . ?
O6 Tb2 O8 145.55(10) . . ?
O6 Tb2 O8 82.24(10) . 3_566 ?
O6 Tb2 N1 137.51(10) . 3_566 ?
O7 Tb2 Tb1 113.01(7) . 3_566 ?
O7 Tb2 Tb1 127.25(7) . . ?
O7 Tb2 Tb2 163.56(8) . 3_566 ?
O7 Tb2 O1 79.59(10) . 3_566 ?
O7 Tb2 O2 126.88(11) . . ?
O7 Tb2 O3 86.17(10) . . ?
O7 Tb2 O6 71.88(10) . . ?
O7 Tb2 O8 140.40(9) . 3_566 ?
O7 Tb2 O8 141.84(10) . . ?
O7 Tb2 N1 70.44(11) . 3_566 ?
O8 Tb2 Tb1 33.99(6) 3_566 3_566 ?
O8 Tb2 Tb1 40.15(7) . . ?
O8 Tb2 Tb1 84.15(7) . 3_566 ?
O8 Tb2 Tb1 91.80(6) 3_566 . ?
O8 Tb2 Tb2 35.35(7) . 3_566 ?
O8 Tb2 Tb2 36.14(6) 3_566 3_566 ?
O8 Tb2 O1 69.87(9) 3_566 3_566 ?
O8 Tb2 O2 76.40(10) 3_566 . ?
O8 Tb2 O3 133.18(9) 3_566 . ?
O8 Tb2 O3 69.23(10) . . ?
O8 Tb2 O8 71.49(10) 3_566 . ?
O8 Tb2 N1 116.45(10) 3_566 3_566 ?
O8 Tb2 N1 75.73(10) . 3_566 ?
N1 Tb2 Tb1 90.85(7) 3_566 3_566 ?
N1 Tb2 Tb1 96.38(7) 3_566 . ?
N1 Tb2 Tb2 96.81(8) 3_566 3_566 ?
Tb2 O1 Tb1 108.36(10) 3_566 . ?
C8 O1 Tb1 124.5(3) . . ?
C8 O1 Tb2 118.1(2) . 3_566 ?
Tb1 O2 Tb2 97.40(10) . . ?
C23 O2 Tb1 120.0(2) . . ?
C23 O2 Tb2 142.2(2) . . ?
Tb1 O3 Tb2 96.40(10) . . ?
C38 O3 Tb1 123.0(2) . . ?
C38 O3 Tb2 137.0(2) . . ?
C52 O4 Tb1 134.2(3) . . ?
C54 O5 Tb1 135.8(3) . . ?
C67 O6 Tb2 135.3(3) . . ?
C69 O7 Tb2 135.4(3) . . ?
Tb1 O8 Tb2 111.89(11) . 3_566 ?
Tb1 O8 Tb2 98.60(11) . . ?
Tb2 O8 Tb2 108.51(10) 3_566 . ?
C1 N1 Tb2 126.9(3) . 3_566 ?
C1 N1 C9 118.4(3) . . ?
C9 N1 Tb2 113.6(3) . 3_566 ?
C10 N2 C5 119.4(4) . . ?
C13 N3 C14 115.6(6) . . ?
C16 N4 Tb1 126.9(3) . . ?
C16 N4 C24 118.0(4) . . ?
C24 N4 Tb1 113.7(3) . . ?
C25 N5 C20 120.6(4) . . ?
C28 N6 C29 117.3(5) . . ?
C31 N7 Tb1 126.0(3) . . ?
C31 N7 C39 117.8(4) . . ?
C39 N7 Tb1 116.2(2) . . ?
C40 N8 C35 117.2(6) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.7(4) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 123.5(4) . . ?
C3 C4 C9 117.6(4) . . ?
C9 C4 C5 119.0(4) . . ?
N2 C5 C4 116.5(4) . . ?
C6 C5 N2 124.6(4) . . ?
C6 C5 C4 118.9(4) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
O1 C8 C7 123.3(4) . . ?
O1 C8 C9 119.6(3) . . ?
C7 C8 C9 117.1(4) . . ?
N1 C9 C4 121.7(4) . . ?
N1 C9 C8 117.0(3) . . ?
C4 C9 C8 121.3(4) . . ?
N2 C10 H10 119.3 . . ?
N2 C10 C11 121.3(5) . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 C15 118.1(5) . . ?
C15 C11 C10 121.4(5) . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(7) . . ?
C13 C12 H12 120.8 . . ?
N3 C13 C12 124.8(7) . . ?
N3 C13 H13 117.6 . . ?
C12 C13 H13 117.6 . . ?
N3 C14 H14 117.5 . . ?
N3 C14 C15 124.9(7) . . ?
C15 C14 H14 117.5 . . ?
C11 C15 H15 120.9 . . ?
C14 C15 C11 118.2(6) . . ?
C14 C15 H15 120.9 . . ?
N4 C16 H16 118.2 . . ?
N4 C16 C17 123.6(4) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 118.9(4) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 122.7(4) . . ?
C18 C19 C24 117.4(4) . . ?
C24 C19 C20 119.9(4) . . ?
N5 C20 C19 116.0(4) . . ?
C21 C20 N5 125.6(4) . . ?
C21 C20 C19 118.3(4) . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.0 . . ?
O2 C23 C22 124.6(4) . . ?
O2 C23 C24 117.9(4) . . ?
C22 C23 C24 117.5(4) . . ?
N4 C24 C19 122.1(4) . . ?
N4 C24 C23 117.4(4) . . ?
C19 C24 C23 120.5(4) . . ?
N5 C25 H25 120.0 . . ?
N5 C25 C26 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 C30 119.6(5) . . ?
C30 C26 C25 119.3(5) . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(5) . . ?
C28 C27 H27 120.7 . . ?
N6 C28 C27 123.0(6) . . ?
N6 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
N6 C29 H29 117.9 . . ?
N6 C29 C30 124.1(6) . . ?
C30 C29 H29 117.9 . . ?
C26 C30 C29 117.2(6) . . ?
C26 C30 H30 121.4 . . ?
C29 C30 H30 121.4 . . ?
N7 C31 H31 118.1 . . ?
N7 C31 C32 123.8(4) . . ?
C32 C31 H31 118.1 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(4) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.4(5) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 123.4(5) . . ?
C33 C34 C39 117.1(4) . . ?
C39 C34 C35 119.3(4) . . ?
C34 C35 N8 118.9(5) . . ?
C36 C35 N8 122.7(5) . . ?
C36 C35 C34 118.4(5) . . ?
C35 C36 H36 118.7 . . ?
C35 C36 C37 122.6(5) . . ?
C37 C36 H36 118.7 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(4) . . ?
C38 C37 H37 119.6 . . ?
O3 C38 C37 123.8(4) . . ?
O3 C38 C39 118.6(3) . . ?
C37 C38 C39 117.5(4) . . ?
N7 C39 C34 122.6(4) . . ?
N7 C39 C38 116.5(4) . . ?
C34 C39 C38 120.9(4) . . ?
N8 C40 C41 106.9(15) . . ?
N8 C40 C41' 127.3(9) . . ?
C40 C41 C45 126(2) . . ?
C42 C41 C40 122(3) . . ?
C42 C41 C45 111(2) . . ?
C41 C42 C43 151(3) . . ?
C42 C43 N9 90(2) . . ?
C44 N9 C43 127(3) . . ?
N9 C44 C45 126(3) . . ?
C44 C45 C41 114(3) . . ?
C42' C41' C40 120.1(11) . . ?
C42' C41' C45' 122.6(9) . . ?
C45' C41' C40 117.3(10) . . ?
C41' C42' C43' 118.0(13) . . ?
C42' C43' N9' 117.8(12) . . ?
C44' N9' C43' 119.4(13) . . ?
N9' C44' C45' 125.1(16) . . ?
C44' C45' C41' 116.8(14) . . ?
C47 C46 H46 119.3 . . ?
C51 C46 H46 119.3 . . ?
C51 C46 C47 121.3(6) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(7) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.7(6) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.3(8) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(8) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 C50 118.4(5) . . ?
C46 C51 C52 120.0(5) . . ?
C50 C51 C52 121.6(5) . . ?
O4 C52 C51 116.3(4) . . ?
O4 C52 C53 124.9(4) . . ?
C53 C52 C51 118.8(4) . . ?
C52 C53 H53 117.2 . . ?
C52 C53 C54 125.7(4) . . ?
C54 C53 H53 117.2 . . ?
O5 C54 C53 123.1(4) . . ?
O5 C54 C55 116.1(4) . . ?
C53 C54 C55 120.8(4) . . ?
C56 C55 C54 123.5(4) . . ?
C60 C55 C54 119.3(4) . . ?
C60 C55 C56 117.1(4) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.8(5) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 119.3 . . ?
C56 C57 C58 121.5(5) . . ?
C58 C57 H57 119.3 . . ?
C57 C58 H58 120.7 . . ?
C59 C58 C57 118.5(5) . . ?
C59 C58 H58 120.7 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(5) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 119.0 . . ?
C59 C60 C55 122.0(4) . . ?
C59 C60 H60 119.0 . . ?
C62 C61 H61 119.3 . . ?
C66 C61 H61 119.3 . . ?
C66 C61 C62 121.5(4) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.1(5) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 120.3 . . ?
C62 C63 C64 119.5(5) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.7(5) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.8(5) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C65 118.5(4) . . ?
C61 C66 C67 119.0(4) . . ?
C65 C66 C67 122.5(4) . . ?
O6 C67 C66 116.4(4) . . ?
O6 C67 C68 124.3(4) . . ?
C68 C67 C66 119.2(4) . . ?
C67 C68 H68 118.1 . . ?
C69 C68 C67 123.8(4) . . ?
C69 C68 H68 118.1 . . ?
O7 C69 C68 123.3(4) . . ?
O7 C69 C70 116.1(4) . . ?
C68 C69 C70 120.5(4) . . ?
C71 C70 C69 123.4(5) . . ?
C75 C70 C69 117.9(4) . . ?
C75 C70 C71 118.7(4) . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(6) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.6(5) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 120.2 . . ?
C72 C73 C74 119.5(5) . . ?
C74 C73 H73 120.2 . . ?
C73 C74 H74 119.9 . . ?
C73 C74 C75 120.3(6) . . ?
C75 C74 H74 119.9 . . ?
C70 C75 C74 120.6(5) . . ?
C70 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
N10 C76 C77 160.3(13) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N11 C78 C79 167(2) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N12 C80 C81 168(3) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O9 C82 H82A 109.9 . . ?
O9 C82 H82B 109.9 . . ?
O9 C82 C83 108.8(11) . . ?
H82A C82 H82B 108.3 . . ?
C83 C82 H82A 109.9 . . ?
C83 C82 H82B 109.9 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 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 C8 C7 -59.0(5) . . . . ?
Tb1 O1 C8 C9 119.7(4) . . . . ?
Tb1 O2 C23 C22 -156.9(3) . . . . ?
Tb1 O2 C23 C24 22.9(5) . . . . ?
Tb1 O3 C38 C37 177.0(3) . . . . ?
Tb1 O3 C38 C39 -1.6(5) . . . . ?
Tb1 O4 C52 C51 -164.7(3) . . . . ?
Tb1 O4 C52 C53 16.8(7) . . . . ?
Tb1 O5 C54 C53 -5.1(7) . . . . ?
Tb1 O5 C54 C55 177.3(3) . . . . ?
Tb1 N4 C16 C17 -165.7(4) . . . . ?
Tb1 N4 C24 C19 165.7(3) . . . . ?
Tb1 N4 C24 C23 -13.2(5) . . . . ?
Tb1 N7 C31 C32 -174.5(3) . . . . ?
Tb1 N7 C39 C34 179.6(4) . . . . ?
Tb1 N7 C39 C38 -2.7(4) . . . . ?
Tb2 O1 C8 C7 157.7(4) 3_566 . . . ?
Tb2 O1 C8 C9 -23.6(5) 3_566 . . . ?
Tb2 O2 C23 C22 13.5(7) . . . . ?
Tb2 O2 C23 C24 -166.7(3) . . . . ?
Tb2 O3 C38 C37 -29.9(6) . . . . ?
Tb2 O3 C38 C39 151.4(3) . . . . ?
Tb2 O6 C67 C66 171.5(3) . . . . ?
Tb2 O6 C67 C68 -11.6(7) . . . . ?
Tb2 O7 C69 C68 23.4(7) . . . . ?
Tb2 O7 C69 C70 -155.2(3) . . . . ?
Tb2 N1 C1 C2 167.4(3) 3_566 . . . ?
Tb2 N1 C9 C4 -168.7(3) 3_566 . . . ?
Tb2 N1 C9 C8 10.5(4) 3_566 . . . ?
O1 C8 C9 N1 7.6(6) . . . . ?
O1 C8 C9 C4 -173.2(4) . . . . ?
O2 C23 C24 N4 -4.9(6) . . . . ?
O2 C23 C24 C19 176.1(4) . . . . ?
O3 C38 C39 N7 2.9(5) . . . . ?
O3 C38 C39 C34 -179.3(4) . . . . ?
O4 C52 C53 C54 1.5(8) . . . . ?
O5 C54 C55 C56 169.5(4) . . . . ?
O5 C54 C55 C60 -9.1(6) . . . . ?
O6 C67 C68 C69 -6.1(8) . . . . ?
O7 C69 C70 C71 -164.5(5) . . . . ?
O7 C69 C70 C75 17.9(7) . . . . ?
N1 C1 C2 C3 0.1(7) . . . . ?
N2 C5 C6 C7 -175.2(5) . . . . ?
N2 C10 C11 C12 -165.3(5) . . . . ?
N2 C10 C11 C15 13.5(8) . . . . ?
N3 C14 C15 C11 0.4(10) . . . . ?
N4 C16 C17 C18 1.2(8) . . . . ?
N5 C20 C21 C22 176.8(4) . . . . ?
N5 C25 C26 C27 12.7(7) . . . . ?
N5 C25 C26 C30 -163.8(5) . . . . ?
N6 C29 C30 C26 3.3(11) . . . . ?
N7 C31 C32 C33 -5.2(7) . . . . ?
N8 C35 C36 C37 174.7(6) . . . . ?
N8 C40 C41 C42 178(3) . . . . ?
N8 C40 C41 C45 -5(3) . . . . ?
N8 C40 C41' C42' 172.0(9) . . . . ?
N8 C40 C41' C45' -7.0(16) . . . . ?
C1 N1 C9 C4 0.3(6) . . . . ?
C1 N1 C9 C8 179.4(4) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C2 C3 C4 C5 -179.6(4) . . . . ?
C2 C3 C4 C9 0.9(7) . . . . ?
C3 C4 C5 N2 -5.3(7) . . . . ?
C3 C4 C5 C6 174.8(5) . . . . ?
C3 C4 C9 N1 -0.8(6) . . . . ?
C3 C4 C9 C8 -179.9(4) . . . . ?
C4 C5 C6 C7 4.8(7) . . . . ?
C5 N2 C10 C11 177.7(4) . . . . ?
C5 C4 C9 N1 179.7(4) . . . . ?
C5 C4 C9 C8 0.6(6) . . . . ?
C5 C6 C7 C8 1.7(8) . . . . ?
C6 C7 C8 O1 172.0(4) . . . . ?
C6 C7 C8 C9 -6.8(7) . . . . ?
C7 C8 C9 N1 -173.6(4) . . . . ?
C7 C8 C9 C4 5.6(6) . . . . ?
C9 N1 C1 C2 0.1(6) . . . . ?
C9 C4 C5 N2 174.2(4) . . . . ?
C9 C4 C5 C6 -5.8(7) . . . . ?
C10 N2 C5 C4 -145.5(5) . . . . ?
C10 N2 C5 C6 34.4(7) . . . . ?
C10 C11 C12 C13 178.3(6) . . . . ?
C10 C11 C15 C14 -178.9(5) . . . . ?
C11 C12 C13 N3 0.8(11) . . . . ?
C12 C11 C15 C14 -0.1(9) . . . . ?
C13 N3 C14 C15 -0.2(10) . . . . ?
C14 N3 C13 C12 -0.5(11) . . . . ?
C15 C11 C12 C13 -0.5(9) . . . . ?
C16 N4 C24 C19 -1.4(7) . . . . ?
C16 N4 C24 C23 179.6(4) . . . . ?
C16 C17 C18 C19 0.1(8) . . . . ?
C17 C18 C19 C20 175.8(5) . . . . ?
C17 C18 C19 C24 -1.9(7) . . . . ?
C18 C19 C20 N5 3.0(7) . . . . ?
C18 C19 C20 C21 -178.6(4) . . . . ?
C18 C19 C24 N4 2.6(7) . . . . ?
C18 C19 C24 C23 -178.5(4) . . . . ?
C19 C20 C21 C22 -1.5(7) . . . . ?
C20 N5 C25 C26 -178.8(4) . . . . ?
C20 C19 C24 N4 -175.1(4) . . . . ?
C20 C19 C24 C23 3.8(7) . . . . ?
C20 C21 C22 C23 1.2(7) . . . . ?
C21 C22 C23 O2 -178.6(4) . . . . ?
C21 C22 C23 C24 1.6(6) . . . . ?
C22 C23 C24 N4 174.9(4) . . . . ?
C22 C23 C24 C19 -4.0(6) . . . . ?
C24 N4 C16 C17 -0.5(8) . . . . ?
C24 C19 C20 N5 -179.4(4) . . . . ?
C24 C19 C20 C21 -1.0(6) . . . . ?
C25 N5 C20 C19 -141.9(4) . . . . ?
C25 N5 C20 C21 39.8(7) . . . . ?
C25 C26 C27 C28 -178.2(5) . . . . ?
C25 C26 C30 C29 176.0(6) . . . . ?
C26 C27 C28 N6 1.5(9) . . . . ?
C27 C26 C30 C29 -0.5(9) . . . . ?
C28 N6 C29 C30 -3.6(11) . . . . ?
C29 N6 C28 C27 1.1(10) . . . . ?
C30 C26 C27 C28 -1.7(8) . . . . ?
C31 N7 C39 C34 1.8(6) . . . . ?
C31 N7 C39 C38 179.5(3) . . . . ?
C31 C32 C33 C34 2.3(8) . . . . ?
C32 C33 C34 C35 -173.0(6) . . . . ?
C32 C33 C34 C39 2.1(8) . . . . ?
C33 C34 C35 N8 2.5(10) . . . . ?
C33 C34 C35 C36 -176.0(6) . . . . ?
C33 C34 C39 N7 -4.4(7) . . . . ?
C33 C34 C39 C38 178.0(5) . . . . ?
C34 C35 C36 C37 -6.8(10) . . . . ?
C35 N8 C40 C41 174.8(15) . . . . ?
C35 N8 C40 C41' -179.9(9) . . . . ?
C35 C34 C39 N7 171.0(5) . . . . ?
C35 C34 C39 C38 -6.7(7) . . . . ?
C35 C36 C37 C38 2.0(9) . . . . ?
C36 C37 C38 O3 -178.2(5) . . . . ?
C36 C37 C38 C39 0.5(7) . . . . ?
C37 C38 C39 N7 -175.9(4) . . . . ?
C37 C38 C39 C34 1.9(6) . . . . ?
C39 N7 C31 C32 3.1(6) . . . . ?
C39 C34 C35 N8 -172.5(5) . . . . ?
C39 C34 C35 C36 9.0(9) . . . . ?
C40 N8 C35 C34 143.1(6) . . . . ?
C40 N8 C35 C36 -38.5(10) . . . . ?
C40 C41 C42 C43 -165(4) . . . . ?
C40 C41 C45 C44 177(3) . . . . ?
C40 C41' C42' C43' 177.6(10) . . . . ?
C40 C41' C45' C44' -176.0(11) . . . . ?
C41 C42 C43 N9 -13(6) . . . . ?
C42 C41 C45 C44 -6(4) . . . . ?
C42 C43 N9 C44 -5(3) . . . . ?
C43 N9 C44 C45 10(5) . . . . ?
N9 C44 C45 C41 -4(4) . . . . ?
C45 C41 C42 C43 18(7) . . . . ?
C41' C42' C43' N9' 2.2(15) . . . . ?
C42' C41' C45' C44' 5.1(19) . . . . ?
C42' C43' N9' C44' -3.0(16) . . . . ?
C43' N9' C44' C45' 5(2) . . . . ?
N9' C44' C45' C41' -6(2) . . . . ?
C45' C41' C42' C43' -3.5(17) . . . . ?
C46 C47 C48 C49 -2.1(11) . . . . ?
C46 C51 C52 O4 -19.1(6) . . . . ?
C46 C51 C52 C53 159.6(5) . . . . ?
C47 C46 C51 C50 -0.2(9) . . . . ?
C47 C46 C51 C52 -179.9(5) . . . . ?
C47 C48 C49 C50 3.6(13) . . . . ?
C48 C49 C50 C51 -3.4(14) . . . . ?
C49 C50 C51 C46 1.8(11) . . . . ?
C49 C50 C51 C52 -178.6(7) . . . . ?
C50 C51 C52 O4 161.3(6) . . . . ?
C50 C51 C52 C53 -20.1(7) . . . . ?
C51 C46 C47 C48 0.4(10) . . . . ?
C51 C52 C53 C54 -177.0(4) . . . . ?
C52 C53 C54 O5 -7.2(7) . . . . ?
C52 C53 C54 C55 170.2(4) . . . . ?
C53 C54 C55 C56 -8.1(7) . . . . ?
C53 C54 C55 C60 173.3(4) . . . . ?
C54 C55 C56 C57 -176.8(4) . . . . ?
C54 C55 C60 C59 176.6(4) . . . . ?
C55 C56 C57 C58 0.2(8) . . . . ?
C56 C55 C60 C59 -2.1(7) . . . . ?
C56 C57 C58 C59 -2.1(8) . . . . ?
C57 C58 C59 C60 1.8(8) . . . . ?
C58 C59 C60 C55 0.3(8) . . . . ?
C60 C55 C56 C57 1.9(7) . . . . ?
C61 C62 C63 C64 0.3(8) . . . . ?
C61 C66 C67 O6 23.7(6) . . . . ?
C61 C66 C67 C68 -153.3(4) . . . . ?
C62 C61 C66 C65 0.1(7) . . . . ?
C62 C61 C66 C67 178.7(4) . . . . ?
C62 C63 C64 C65 -0.3(8) . . . . ?
C63 C64 C65 C66 0.3(8) . . . . ?
C64 C65 C66 C61 -0.1(7) . . . . ?
C64 C65 C66 C67 -178.7(4) . . . . ?
C65 C66 C67 O6 -157.7(4) . . . . ?
C65 C66 C67 C68 25.3(7) . . . . ?
C66 C61 C62 C63 -0.2(7) . . . . ?
C66 C67 C68 C69 170.6(5) . . . . ?
C67 C68 C69 O7 0.6(8) . . . . ?
C67 C68 C69 C70 179.2(5) . . . . ?
C68 C69 C70 C71 16.7(8) . . . . ?
C68 C69 C70 C75 -160.8(5) . . . . ?
C69 C70 C71 C72 -176.2(5) . . . . ?
C69 C70 C75 C74 175.6(5) . . . . ?
C70 C71 C72 C73 0.1(10) . . . . ?
C71 C70 C75 C74 -2.1(8) . . . . ?
C71 C72 C73 C74 -0.7(10) . . . . ?
C72 C73 C74 C75 0.0(10) . . . . ?
C73 C74 C75 C70 1.5(9) . . . . ?
C75 C70 C71 C72 1.3(9) . . . . ?

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

data_shelx_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1491614'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C150 H106 Er4 N18 O16'
_chemical_formula_sum            'C150 H106 Er4 N18 O16'
_chemical_formula_weight         3085.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.2768(14)
_cell_length_b                   18.6343(13)
_cell_length_c                   22.4288(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.743(2)
_cell_angle_gamma                90
_cell_volume                     7233.6(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20490
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    2.363
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB(Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3064
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            71788
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         3.018
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9859
	          2theta: -15.0721
scan:
	Number of images: 300
	           Slice: -105.0000 - 45.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9859
	          2theta: -15.0721
scan:
	Number of images: 200
	           Slice: -105.0000 - -5.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9859
	          2theta: -15.0721
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13817
_reflns_number_total             16373
_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.554
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         16373
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+13.4039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Restrained distances
 N8-C40 \\sim N8-C40A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.01
 N8-C41 \\sim N8-C41A
 with sigma of 0.01
 C40-C42 \\sim C40-C45 \\sim C40A-C42A \\sim C40A-C45A
 with sigma of 0.01
3. Restrained planarity
 C40, C41, C42, C43, N9, C44, C45
 with sigma of 0.01
 C40A, C41A, C42A, C43A, N9A, C44A, C45A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(N9)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(N9A) \\sim Ueq, Uanis(C44A)
\\sim Ueq, Uanis(C45A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C41) = Uanis(C41A)
Uanis(C42) = Uanis(C42A)
Uanis(C43) = Uanis(C43A)
Uanis(N9) = Uanis(N9A)
Uanis(C45) = Uanis(C45A)
Uanis(C44) = Uanis(C44A)
Uanis(C40) = Uanis(C40A)
5. Others
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=
 Sof(N9A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=1-FVAR(1)
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(N9)=
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 O8(H8)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C36(H36), C37(H37), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53),
  C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C68(H68), C71(H71), C72(H72), C73(H73), C74(H74),
  C75(H75), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C40A(H40A),
 C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A)
6.c Fitted hexagon refined as free rotating group:
 C41(C42,C43,N9,C44,C45), C41A(C42A,C43A,N9A,C44A,C45A)
;
_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
Er1 Er 0.03907(2) 0.42003(2) 0.63099(2) 0.03161(5) Uani 1 1 d . . . . .
Er2 Er 0.09104(2) 0.55317(2) 0.53970(2) 0.03080(5) Uani 1 1 d . . . . .
O1 O -0.09039(14) 0.41905(13) 0.56276(12) 0.0356(5) Uani 1 1 d . . . . .
O2 O 0.01564(15) 0.54264(12) 0.60733(12) 0.0360(5) Uani 1 1 d . . . . .
O3 O 0.15177(14) 0.48124(13) 0.63086(11) 0.0363(5) Uani 1 1 d . . . . .
O4 O -0.00144(14) 0.32389(13) 0.67653(12) 0.0386(5) Uani 1 1 d . . . . .
O5 O 0.09418(14) 0.32000(13) 0.60210(12) 0.0384(5) Uani 1 1 d . . . . .
O6 O 0.07203(15) 0.67339(12) 0.55423(12) 0.0379(5) Uani 1 1 d . . . . .
O7 O 0.20842(15) 0.60897(13) 0.56276(12) 0.0399(6) Uani 1 1 d . . . . .
O8 O 0.03437(13) 0.43820(12) 0.52821(11) 0.0316(5) Uani 1 1 d . . . . .
H8 H 0.065289 0.401771 0.513894 0.038 Uiso 1 1 calc R . . . .
N1 N -0.18268(17) 0.52409(15) 0.49548(13) 0.0335(6) Uani 1 1 d . . . . .
N2 N -0.32853(18) 0.52923(18) 0.64200(15) 0.0429(7) Uani 1 1 d . . . . .
N3 N -0.4753(3) 0.6430(2) 0.7737(3) 0.0734(13) Uani 1 1 d . . . . .
N4 N -0.01899(18) 0.48492(17) 0.70363(14) 0.0397(7) Uani 1 1 d . . . . .
N5 N -0.18785(19) 0.68392(17) 0.70765(15) 0.0419(7) Uani 1 1 d . . . . .
N6 N -0.3948(3) 0.8139(2) 0.7671(2) 0.0689(11) Uani 1 1 d . . . . .
N7 N 0.14801(17) 0.41154(15) 0.73448(14) 0.0332(6) Uani 1 1 d . . . . .
N8 N 0.4187(3) 0.4724(2) 0.8430(2) 0.0709(12) Uani 1 1 d D . . . .
C1 C -0.2262(2) 0.57717(19) 0.46366(17) 0.0363(7) Uani 1 1 d . . . . .
H1 H -0.215629 0.595427 0.427722 0.044 Uiso 1 1 calc R . . . .
C2 C -0.2869(2) 0.6077(2) 0.48025(18) 0.0412(8) Uani 1 1 d . . . . .
H2 H -0.316716 0.645504 0.455730 0.049 Uiso 1 1 calc R . . . .
C3 C -0.3029(2) 0.5827(2) 0.53218(18) 0.0384(8) Uani 1 1 d . . . . .
H3 H -0.343012 0.603824 0.544671 0.046 Uiso 1 1 calc R . . . .
C4 C -0.2592(2) 0.5252(2) 0.56690(16) 0.0362(7) Uani 1 1 d . . . . .
C5 C -0.2726(2) 0.4947(2) 0.62083(18) 0.0400(8) Uani 1 1 d . . . . .
C6 C -0.2315(2) 0.4344(2) 0.64764(19) 0.0441(9) Uani 1 1 d . . . . .
H6 H -0.243578 0.411095 0.680999 0.053 Uiso 1 1 calc R . . . .
C7 C -0.1725(2) 0.4063(2) 0.62724(18) 0.0408(8) Uani 1 1 d . . . . .
H7 H -0.145887 0.364339 0.646677 0.049 Uiso 1 1 calc R . . . .
C8 C -0.1523(2) 0.4388(2) 0.57922(17) 0.0368(8) Uani 1 1 d . . . . .
C9 C -0.19876(19) 0.49705(19) 0.54687(16) 0.0343(7) Uani 1 1 d . . . . .
C10 C -0.3187(2) 0.5313(2) 0.70065(19) 0.0458(9) Uani 1 1 d . . . . .
H10 H -0.274987 0.508074 0.729002 0.055 Uiso 1 1 calc R . . . .
C11 C -0.3734(2) 0.5689(2) 0.7257(2) 0.0477(9) Uani 1 1 d . . . . .
C12 C -0.3535(3) 0.5849(3) 0.7887(3) 0.0657(13) Uani 1 1 d . . . . .
H12 H -0.304738 0.570721 0.817044 0.079 Uiso 1 1 calc R . . . .
C13 C -0.4057(4) 0.6222(3) 0.8103(3) 0.0774(16) Uani 1 1 d . . . . .
H13 H -0.390875 0.633475 0.853849 0.093 Uiso 1 1 calc R . . . .
C14 C -0.4935(3) 0.6265(3) 0.7128(3) 0.0685(14) Uani 1 1 d . . . . .
H14 H -0.542900 0.640592 0.685596 0.082 Uiso 1 1 calc R . . . .
C15 C -0.4451(3) 0.5903(3) 0.6868(2) 0.0596(12) Uani 1 1 d . . . . .
H15 H -0.460938 0.580434 0.642904 0.071 Uiso 1 1 calc R . . . .
C16 C -0.0335(2) 0.4578(2) 0.75349(19) 0.0485(10) Uani 1 1 d . . . . .
H16 H -0.011245 0.412723 0.769314 0.058 Uiso 1 1 calc R . . . .
C17 C -0.0800(2) 0.4921(2) 0.78406(19) 0.0506(10) Uani 1 1 d . . . . .
H17 H -0.087806 0.471297 0.820211 0.061 Uiso 1 1 calc R . . . .
C18 C -0.1139(2) 0.5562(2) 0.76073(18) 0.0460(9) Uani 1 1 d . . . . .
H18 H -0.145764 0.580118 0.780557 0.055 Uiso 1 1 calc R . . . .
C19 C -0.1015(2) 0.5865(2) 0.70755(17) 0.0386(8) Uani 1 1 d . . . . .
C20 C -0.1394(2) 0.6502(2) 0.67795(17) 0.0384(8) Uani 1 1 d . . . . .
C21 C -0.1252(2) 0.67472(19) 0.62484(17) 0.0389(8) Uani 1 1 d . . . . .
H21 H -0.151203 0.716440 0.604231 0.047 Uiso 1 1 calc R . . . .
C22 C -0.0733(2) 0.63955(18) 0.60046(17) 0.0368(7) Uani 1 1 d . . . . .
H22 H -0.064133 0.658881 0.564294 0.044 Uiso 1 1 calc R . . . .
C23 C -0.0349(2) 0.57780(18) 0.62716(17) 0.0346(7) Uani 1 1 d . . . . .
C24 C -0.0515(2) 0.54923(19) 0.68080(16) 0.0364(7) Uani 1 1 d . . . . .
C25 C -0.2508(2) 0.7130(2) 0.67523(19) 0.0420(8) Uani 1 1 d . . . . .
H25 H -0.266385 0.711487 0.630554 0.050 Uiso 1 1 calc R . . . .
C26 C -0.3000(2) 0.7492(2) 0.7072(2) 0.0440(9) Uani 1 1 d . . . . .
C27 C -0.2720(3) 0.7656(2) 0.7707(2) 0.0510(10) Uani 1 1 d . . . . .
H27 H -0.220193 0.754801 0.794984 0.061 Uiso 1 1 calc R . . . .
C28 C -0.3217(3) 0.7984(3) 0.7982(2) 0.0617(12) Uani 1 1 d . . . . .
H28 H -0.302074 0.810326 0.841608 0.074 Uiso 1 1 calc R . . . .
C29 C -0.4211(3) 0.7962(3) 0.7064(3) 0.0790(16) Uani 1 1 d . . . . .
H29 H -0.473973 0.805276 0.683987 0.095 Uiso 1 1 calc R . . . .
C30 C -0.3759(3) 0.7650(3) 0.6736(3) 0.0668(13) Uani 1 1 d . . . . .
H30 H -0.396557 0.755016 0.629877 0.080 Uiso 1 1 calc R . . . .
C31 C 0.1458(2) 0.37784(18) 0.78569(16) 0.0346(7) Uani 1 1 d . . . . .
H31 H 0.101159 0.350310 0.783289 0.042 Uiso 1 1 calc R . . . .
C32 C 0.2059(2) 0.3805(2) 0.84355(18) 0.0438(9) Uani 1 1 d . . . . .
H32 H 0.199610 0.358978 0.879991 0.053 Uiso 1 1 calc R . . . .
C33 C 0.2735(3) 0.4146(3) 0.8468(2) 0.0558(11) Uani 1 1 d . . . . .
H33 H 0.315419 0.415221 0.885176 0.067 Uiso 1 1 calc R . . . .
C34 C 0.2803(3) 0.4489(2) 0.79227(19) 0.0485(9) Uani 1 1 d . . . . .
C35 C 0.3502(3) 0.4796(3) 0.7893(2) 0.0619(12) Uani 1 1 d . . . . .
C36 C 0.3488(3) 0.5144(3) 0.7348(2) 0.0593(12) Uani 1 1 d . . . . .
H36 H 0.394212 0.538272 0.733603 0.071 Uiso 1 1 calc R . . . .
C37 C 0.2833(2) 0.5161(2) 0.68112(18) 0.0396(8) Uani 1 1 d . . . . .
H37 H 0.285656 0.540412 0.644564 0.048 Uiso 1 1 calc R . . . .
C38 C 0.2149(2) 0.48302(17) 0.68018(16) 0.0330(7) Uani 1 1 d . . . . .
C39 C 0.2142(2) 0.44802(17) 0.73724(16) 0.0333(7) Uani 1 1 d . . . . .
C46 C -0.0714(3) 0.2402(3) 0.7454(2) 0.0619(13) Uani 1 1 d . . . . .
H46 H -0.053846 0.286761 0.760739 0.074 Uiso 1 1 calc R . . . .
C47 C -0.1160(3) 0.2003(4) 0.7747(2) 0.0829(19) Uani 1 1 d . . . . .
H47 H -0.127839 0.219784 0.809583 0.100 Uiso 1 1 calc R . . . .
C48 C -0.1416(3) 0.1344(3) 0.7530(3) 0.0837(19) Uani 1 1 d . . . . .
H48 H -0.170830 0.107272 0.773241 0.100 Uiso 1 1 calc R . . . .
C49 C -0.1260(4) 0.1066(3) 0.7026(5) 0.120(3) Uani 1 1 d . . . . .
H49 H -0.145651 0.060770 0.686618 0.143 Uiso 1 1 calc R . . . .
C50 C -0.0810(4) 0.1455(3) 0.6743(4) 0.098(2) Uani 1 1 d . . . . .
H50 H -0.068913 0.125369 0.639703 0.117 Uiso 1 1 calc R . . . .
C51 C -0.0534(2) 0.2137(2) 0.6960(2) 0.0506(10) Uani 1 1 d . . . . .
C52 C -0.0050(2) 0.2565(2) 0.66621(18) 0.0411(8) Uani 1 1 d . . . . .
C53 C 0.0337(2) 0.2206(2) 0.6311(2) 0.0469(9) Uani 1 1 d . . . . .
H53 H 0.025294 0.170444 0.625450 0.056 Uiso 1 1 calc R . . . .
C54 C 0.0843(2) 0.25240(18) 0.60340(17) 0.0367(7) Uani 1 1 d . . . . .
C55 C 0.1322(2) 0.20624(19) 0.57575(17) 0.0383(8) Uani 1 1 d . . . . .
C56 C 0.1375(3) 0.1318(2) 0.58267(19) 0.0464(9) Uani 1 1 d . . . . .
H56 H 0.107795 0.107863 0.604441 0.056 Uiso 1 1 calc R . . . .
C57 C 0.1853(3) 0.0924(2) 0.5583(2) 0.0527(10) Uani 1 1 d . . . . .
H57 H 0.187846 0.041769 0.563383 0.063 Uiso 1 1 calc R . . . .
C58 C 0.2296(2) 0.1257(2) 0.5267(2) 0.0485(9) Uani 1 1 d . . . . .
H58 H 0.263311 0.098363 0.510987 0.058 Uiso 1 1 calc R . . . .
C59 C 0.2241(2) 0.1992(2) 0.5181(2) 0.0485(9) Uani 1 1 d . . . . .
H59 H 0.253532 0.222602 0.495820 0.058 Uiso 1 1 calc R . . . .
C60 C 0.1754(2) 0.2388(2) 0.5421(2) 0.0446(9) Uani 1 1 d . . . . .
H60 H 0.171490 0.289206 0.535462 0.054 Uiso 1 1 calc R . . . .
C61 C 0.0117(2) 0.8008(2) 0.58472(18) 0.0439(9) Uani 1 1 d . . . . .
H61 H -0.002064 0.757087 0.600212 0.053 Uiso 1 1 calc R . . . .
C62 C -0.0259(3) 0.8633(2) 0.59078(19) 0.0481(9) Uani 1 1 d . . . . .
H62 H -0.065049 0.862314 0.610222 0.058 Uiso 1 1 calc R . . . .
C63 C -0.0067(3) 0.9267(2) 0.5687(2) 0.0492(9) Uani 1 1 d . . . . .
H63 H -0.032386 0.969832 0.572617 0.059 Uiso 1 1 calc R . . . .
C64 C 0.0506(3) 0.9272(2) 0.5406(2) 0.0531(10) Uani 1 1 d . . . . .
H64 H 0.064199 0.971224 0.525452 0.064 Uiso 1 1 calc R . . . .
C65 C 0.0886(2) 0.8645(2) 0.53417(19) 0.0458(9) Uani 1 1 d . . . . .
H65 H 0.127531 0.865659 0.514569 0.055 Uiso 1 1 calc R . . . .
C66 C 0.0693(2) 0.80012(18) 0.55651(17) 0.0386(8) Uani 1 1 d . . . . .
C67 C 0.1090(2) 0.73051(19) 0.55248(17) 0.0381(8) Uani 1 1 d . . . . .
C68 C 0.1848(2) 0.7327(2) 0.5504(2) 0.0484(10) Uani 1 1 d . . . . .
H68 H 0.205606 0.777933 0.544813 0.058 Uiso 1 1 calc R . . . .
C69 C 0.2313(2) 0.67228(19) 0.55614(18) 0.0405(8) Uani 1 1 d . . . . .
C70 C 0.3119(2) 0.6785(2) 0.5528(2) 0.0439(9) Uani 1 1 d . . . . .
C71 C 0.3518(3) 0.7433(2) 0.5599(3) 0.0606(12) Uani 1 1 d . . . . .
H71 H 0.329179 0.785672 0.569872 0.073 Uiso 1 1 calc R . . . .
C72 C 0.4242(3) 0.7464(3) 0.5526(3) 0.0700(15) Uani 1 1 d . . . . .
H72 H 0.451004 0.790791 0.557716 0.084 Uiso 1 1 calc R . . . .
C73 C 0.4574(3) 0.6858(3) 0.5382(3) 0.0665(14) Uani 1 1 d . . . . .
H73 H 0.506607 0.688488 0.532461 0.080 Uiso 1 1 calc R . . . .
C74 C 0.4193(2) 0.6209(3) 0.5320(2) 0.0581(11) Uani 1 1 d . . . . .
H74 H 0.442254 0.578774 0.522010 0.070 Uiso 1 1 calc R . . . .
C75 C 0.3473(2) 0.6173(2) 0.5405(2) 0.0489(9) Uani 1 1 d . . . . .
H75 H 0.322106 0.572233 0.537795 0.059 Uiso 1 1 calc R . . . .
C40 C 0.4825(4) 0.4563(5) 0.8297(4) 0.069(2) Uani 0.698(10) 1 d D . P A 1
H40 H 0.478052 0.448394 0.786845 0.083 Uiso 0.698(10) 1 calc R . P A 1
C41 C 0.5604(2) 0.4499(3) 0.8773(3) 0.071(2) Uani 0.698(10) 1 d D U P A 1
C42 C 0.5711(3) 0.4625(5) 0.9406(3) 0.106(3) Uani 0.698(10) 1 d DG U P A 1
H42 H 0.528281 0.475365 0.953720 0.127 Uiso 0.698(10) 1 calc R . P A 1
C43 C 0.6443(4) 0.4564(5) 0.9847(3) 0.114(4) Uani 0.698(10) 1 d G U P A 1
H43 H 0.651524 0.465027 1.028018 0.137 Uiso 0.698(10) 1 calc R . P A 1
N9 N 0.7069(3) 0.4376(4) 0.9656(4) 0.114(3) Uani 0.698(10) 1 d G U P A 1
C44 C 0.6963(2) 0.4250(4) 0.9023(4) 0.094(3) Uani 0.698(10) 1 d G U P A 1
H44 H 0.739032 0.412214 0.889163 0.113 Uiso 0.698(10) 1 calc R . P A 1
C45 C 0.6230(3) 0.4312(4) 0.8581(3) 0.075(2) Uani 0.698(10) 1 d DG U P A 1
H45 H 0.615789 0.422551 0.814864 0.090 Uiso 0.698(10) 1 calc R . P A 1
C40A C 0.4888(6) 0.4718(13) 0.8401(8) 0.069(2) Uani 0.302(10) 1 d D . P A 2
H40A H 0.495785 0.476627 0.800099 0.083 Uiso 0.302(10) 1 calc R . P A 2
C41A C 0.5583(4) 0.4641(8) 0.8966(6) 0.071(2) Uani 0.302(10) 1 d D U P A 2
C42A C 0.5537(7) 0.4766(11) 0.9564(7) 0.106(3) Uani 0.302(10) 1 d DG U P A 2
H42A H 0.505932 0.490221 0.961363 0.127 Uiso 0.302(10) 1 calc R . P A 2
C43A C 0.6191(10) 0.4691(12) 1.0090(7) 0.114(4) Uani 0.302(10) 1 d G U P A 2
H43A H 0.616039 0.477696 1.049835 0.137 Uiso 0.302(10) 1 calc R . P A 2
N9A N 0.6891(8) 0.4492(10) 1.0017(8) 0.114(3) Uani 0.302(10) 1 d G U P A 2
C44A C 0.6936(5) 0.4367(10) 0.9419(9) 0.094(3) Uani 0.302(10) 1 d G U P A 2
H44A H 0.741385 0.423015 0.936935 0.113 Uiso 0.302(10) 1 calc R . P A 2
C45A C 0.6282(5) 0.4441(9) 0.8893(8) 0.075(2) Uani 0.302(10) 1 d DG U P A 2
H45A H 0.631279 0.435540 0.848462 0.090 Uiso 0.302(10) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 Er2 3.5356(3) . ?
Er1 Er2 3.8354(3) 3_566 ?
Er1 O1 2.369(3) . ?
Er1 O2 2.353(2) . ?
Er1 O3 2.355(2) . ?
Er1 O4 2.299(2) . ?
Er1 O5 2.308(2) . ?
Er1 O8 2.304(2) . ?
Er1 N4 2.521(3) . ?
Er1 N7 2.531(3) . ?
Er2 Er2 3.7900(4) 3_566 ?
Er2 O1 2.352(2) 3_566 ?
Er2 O2 2.363(2) . ?
Er2 O3 2.398(2) . ?
Er2 O6 2.306(2) . ?
Er2 O7 2.289(2) . ?
Er2 O8 2.314(2) 3_566 ?
Er2 O8 2.357(2) . ?
Er2 N1 2.520(3) 3_566 ?
O1 C8 1.349(4) . ?
O2 C23 1.321(4) . ?
O3 C38 1.318(4) . ?
O4 C52 1.274(5) . ?
O5 C54 1.274(4) . ?
O6 C67 1.268(4) . ?
O7 C69 1.276(4) . ?
O8 H8 1.0000 . ?
N1 C1 1.325(4) . ?
N1 C9 1.374(4) . ?
N2 C5 1.413(5) . ?
N2 C10 1.270(5) . ?
N3 C13 1.331(8) . ?
N3 C14 1.333(7) . ?
N4 C16 1.330(4) . ?
N4 C24 1.362(4) . ?
N5 C20 1.414(4) . ?
N5 C25 1.268(5) . ?
N6 C28 1.325(7) . ?
N6 C29 1.331(8) . ?
N7 C31 1.321(4) . ?
N7 C39 1.372(4) . ?
N8 C35 1.438(6) . ?
N8 C40 1.326(8) . ?
N8 C40A 1.303(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.400(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.411(5) . ?
C4 C5 1.428(5) . ?
C4 C9 1.420(5) . ?
C5 C6 1.377(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(5) . ?
C8 C9 1.425(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.472(5) . ?
C11 C12 1.375(7) . ?
C11 C15 1.381(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.382(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.407(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.403(5) . ?
C19 C20 1.426(5) . ?
C19 C24 1.425(5) . ?
C20 C21 1.376(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C23 C24 1.434(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.480(5) . ?
C26 C27 1.385(6) . ?
C26 C30 1.381(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.397(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.406(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.421(5) . ?
C34 C35 1.421(6) . ?
C34 C39 1.422(6) . ?
C35 C36 1.377(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.399(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(5) . ?
C38 C39 1.440(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.412(6) . ?
C46 C51 1.346(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.348(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.355(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.395(8) . ?
C51 C52 1.499(5) . ?
C52 C53 1.388(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.399(5) . ?
C54 C55 1.497(5) . ?
C55 C56 1.396(5) . ?
C55 C60 1.394(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.381(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.382(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.392(5) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.382(6) . ?
C61 C66 1.391(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.370(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.390(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.389(5) . ?
C66 C67 1.504(5) . ?
C67 C68 1.401(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.391(5) . ?
C69 C70 1.504(5) . ?
C70 C71 1.392(6) . ?
C70 C75 1.382(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.387(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.367(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.381(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.391(6) . ?
C75 H75 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.485(7) . ?
C41 C42 1.3900 . ?
C41 C45 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 N9 1.3900 . ?
N9 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.484(8) . ?
C41A C42A 1.3900 . ?
C41A C45A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A N9A 1.3900 . ?
N9A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9500 . ?

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
Er2 Er1 Er2 61.727(6) . 3_566 ?
O1 Er1 Er2 35.52(5) . 3_566 ?
O1 Er1 Er2 91.70(5) . . ?
O1 Er1 N4 83.15(9) . . ?
O1 Er1 N7 156.90(8) . . ?
O2 Er1 Er2 41.53(5) . . ?
O2 Er1 Er2 68.84(6) . 3_566 ?
O2 Er1 O1 77.89(9) . . ?
O2 Er1 O3 68.00(8) . . ?
O2 Er1 N4 66.18(9) . . ?
O2 Er1 N7 107.46(9) . . ?
O3 Er1 Er2 101.40(6) . 3_566 ?
O3 Er1 Er2 42.41(6) . . ?
O3 Er1 O1 134.04(8) . . ?
O3 Er1 N4 108.57(10) . . ?
O3 Er1 N7 66.48(8) . . ?
O4 Er1 Er2 171.41(7) . . ?
O4 Er1 Er2 111.10(7) . 3_566 ?
O4 Er1 O1 83.32(8) . . ?
O4 Er1 O2 142.69(8) . . ?
O4 Er1 O3 141.67(8) . . ?
O4 Er1 O5 74.17(9) . . ?
O4 Er1 O8 130.17(9) . . ?
O4 Er1 N4 79.87(9) . . ?
O4 Er1 N7 79.32(9) . . ?
O5 Er1 Er2 90.66(6) . 3_566 ?
O5 Er1 Er2 100.45(6) . . ?
O5 Er1 O1 104.34(9) . . ?
O5 Er1 O2 141.70(8) . . ?
O5 Er1 O3 85.99(9) . . ?
O5 Er1 N4 151.78(9) . . ?
O5 Er1 N7 85.49(9) . . ?
O8 Er1 Er2 41.24(6) . . ?
O8 Er1 Er2 33.94(6) . 3_566 ?
O8 Er1 O1 69.30(8) . . ?
O8 Er1 O2 71.71(8) . . ?
O8 Er1 O3 71.28(8) . . ?
O8 Er1 O5 73.57(8) . . ?
O8 Er1 N4 133.48(9) . . ?
O8 Er1 N7 133.80(8) . . ?
N4 Er1 Er2 109.14(7) . 3_566 ?
N4 Er1 Er2 106.56(7) . . ?
N4 Er1 N7 78.92(9) . . ?
N7 Er1 Er2 167.47(6) . 3_566 ?
N7 Er1 Er2 107.24(6) . . ?
Er1 Er2 Er1 118.273(6) . 3_566 ?
Er1 Er2 Er2 63.031(6) . 3_566 ?
Er2 Er2 Er1 55.242(5) 3_566 3_566 ?
O1 Er2 Er1 143.36(6) 3_566 . ?
O1 Er2 Er1 35.83(6) 3_566 3_566 ?
O1 Er2 Er2 85.87(6) 3_566 3_566 ?
O1 Er2 O2 145.57(9) 3_566 . ?
O1 Er2 O3 144.26(8) 3_566 . ?
O1 Er2 O8 103.24(9) 3_566 . ?
O1 Er2 N1 67.35(8) 3_566 3_566 ?
O2 Er2 Er1 110.44(6) . 3_566 ?
O2 Er2 Er1 41.34(6) . . ?
O2 Er2 Er2 69.70(6) . 3_566 ?
O2 Er2 O3 67.16(8) . . ?
O2 Er2 N1 137.48(8) . 3_566 ?
O3 Er2 Er1 153.19(6) . 3_566 ?
O3 Er2 Er1 41.49(6) . . ?
O3 Er2 Er2 101.79(6) . 3_566 ?
O3 Er2 N1 77.03(8) . 3_566 ?
O6 Er2 Er1 86.64(6) . 3_566 ?
O6 Er2 Er1 121.27(6) . . ?
O6 Er2 Er2 115.14(6) . 3_566 ?
O6 Er2 O1 88.32(8) . 3_566 ?
O6 Er2 O2 81.06(8) . . ?
O6 Er2 O3 118.16(9) . . ?
O6 Er2 O8 82.14(9) . 3_566 ?
O6 Er2 O8 144.82(8) . . ?
O6 Er2 N1 138.14(9) . 3_566 ?
O7 Er2 Er1 113.70(6) . 3_566 ?
O7 Er2 Er1 126.49(6) . . ?
O7 Er2 Er2 164.05(7) . 3_566 ?
O7 Er2 O1 80.26(9) . 3_566 ?
O7 Er2 O2 126.19(9) . . ?
O7 Er2 O3 85.28(8) . . ?
O7 Er2 O6 72.52(9) . . ?
O7 Er2 O8 141.68(8) . . ?
O7 Er2 O8 140.84(8) . 3_566 ?
O7 Er2 N1 70.20(9) . 3_566 ?
O8 Er2 Er1 92.08(5) 3_566 . ?
O8 Er2 Er1 33.77(5) 3_566 3_566 ?
O8 Er2 Er1 84.23(6) . 3_566 ?
O8 Er2 Er1 40.11(6) . . ?
O8 Er2 Er2 35.40(6) . 3_566 ?
O8 Er2 Er2 36.16(5) 3_566 3_566 ?
O8 Er2 O1 69.43(8) 3_566 3_566 ?
O8 Er2 O2 70.62(8) . . ?
O8 Er2 O2 76.68(9) 3_566 . ?
O8 Er2 O3 69.63(8) . . ?
O8 Er2 O3 133.56(8) 3_566 . ?
O8 Er2 O8 71.56(9) 3_566 . ?
O8 Er2 N1 116.80(9) 3_566 3_566 ?
O8 Er2 N1 76.08(8) . 3_566 ?
N1 Er2 Er1 96.30(6) 3_566 . ?
N1 Er2 Er1 91.32(7) 3_566 3_566 ?
N1 Er2 Er2 97.22(7) 3_566 3_566 ?
Er2 O1 Er1 108.65(9) 3_566 . ?
C8 O1 Er1 124.9(2) . . ?
C8 O1 Er2 117.8(2) . 3_566 ?
Er1 O2 Er2 97.13(8) . . ?
C23 O2 Er1 120.11(19) . . ?
C23 O2 Er2 142.2(2) . . ?
Er1 O3 Er2 96.10(9) . . ?
C38 O3 Er1 122.79(19) . . ?
C38 O3 Er2 137.9(2) . . ?
C52 O4 Er1 133.8(2) . . ?
C54 O5 Er1 135.6(2) . . ?
C67 O6 Er2 134.8(2) . . ?
C69 O7 Er2 135.4(2) . . ?
Er1 O8 Er2 98.65(9) . . ?
Er1 O8 Er2 112.29(9) . 3_566 ?
Er1 O8 H8 112.2 . . ?
Er2 O8 Er2 108.44(9) 3_566 . ?
Er2 O8 H8 112.2 3_566 . ?
Er2 O8 H8 112.2 . . ?
C1 N1 Er2 127.0(2) . 3_566 ?
C1 N1 C9 118.2(3) . . ?
C9 N1 Er2 113.3(2) . 3_566 ?
C10 N2 C5 119.0(3) . . ?
C13 N3 C14 116.0(4) . . ?
C16 N4 Er1 126.9(3) . . ?
C16 N4 C24 118.1(3) . . ?
C24 N4 Er1 113.7(2) . . ?
C25 N5 C20 120.6(3) . . ?
C28 N6 C29 117.2(4) . . ?
C31 N7 Er1 126.3(2) . . ?
C31 N7 C39 118.0(3) . . ?
C39 N7 Er1 115.7(2) . . ?
C40 N8 C35 115.2(5) . . ?
C40A N8 C35 124.4(8) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(3) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 123.3(3) . . ?
C3 C4 C9 117.8(3) . . ?
C9 C4 C5 118.9(3) . . ?
N2 C5 C4 116.3(3) . . ?
C6 C5 N2 125.2(3) . . ?
C6 C5 C4 118.5(3) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.1(3) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.4 . . ?
O1 C8 C7 123.4(3) . . ?
O1 C8 C9 118.9(3) . . ?
C7 C8 C9 117.7(3) . . ?
N1 C9 C4 121.9(3) . . ?
N1 C9 C8 117.0(3) . . ?
C4 C9 C8 121.2(3) . . ?
N2 C10 H10 119.3 . . ?
N2 C10 C11 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 C15 118.1(4) . . ?
C15 C11 C10 121.4(4) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(5) . . ?
C13 C12 H12 120.6 . . ?
N3 C13 C12 124.1(6) . . ?
N3 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
N3 C14 H14 117.9 . . ?
N3 C14 C15 124.2(5) . . ?
C15 C14 H14 117.9 . . ?
C11 C15 C14 118.7(5) . . ?
C11 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N4 C16 H16 118.3 . . ?
N4 C16 C17 123.5(4) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 122.9(3) . . ?
C18 C19 C24 117.5(3) . . ?
C24 C19 C20 119.5(3) . . ?
N5 C20 C19 115.8(3) . . ?
C21 C20 N5 125.5(3) . . ?
C21 C20 C19 118.7(3) . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.5(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.3(3) . . ?
C23 C22 H22 118.9 . . ?
O2 C23 C22 125.4(3) . . ?
O2 C23 C24 117.2(3) . . ?
C22 C23 C24 117.3(3) . . ?
N4 C24 C19 122.1(3) . . ?
N4 C24 C23 117.3(3) . . ?
C19 C24 C23 120.6(3) . . ?
N5 C25 H25 120.1 . . ?
N5 C25 C26 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 121.2(4) . . ?
C30 C26 C25 119.6(4) . . ?
C30 C26 C27 119.2(4) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.4(4) . . ?
C28 C27 H27 120.8 . . ?
N6 C28 C27 123.6(5) . . ?
N6 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
N6 C29 H29 118.0 . . ?
N6 C29 C30 124.0(5) . . ?
C30 C29 H29 118.0 . . ?
C26 C30 C29 117.6(5) . . ?
C26 C30 H30 121.2 . . ?
C29 C30 H30 121.2 . . ?
N7 C31 H31 118.2 . . ?
N7 C31 C32 123.5(3) . . ?
C32 C31 H31 118.2 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C39 117.3(4) . . ?
C35 C34 C33 123.3(4) . . ?
C35 C34 C39 119.3(4) . . ?
C34 C35 N8 118.6(4) . . ?
C36 C35 N8 123.4(4) . . ?
C36 C35 C34 118.1(4) . . ?
C35 C36 H36 118.6 . . ?
C35 C36 C37 122.8(4) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(3) . . ?
C38 C37 H37 119.3 . . ?
O3 C38 C37 124.5(3) . . ?
O3 C38 C39 118.6(3) . . ?
C37 C38 C39 116.9(3) . . ?
N7 C39 C34 122.3(3) . . ?
N7 C39 C38 116.3(3) . . ?
C34 C39 C38 121.3(3) . . ?
C47 C46 H46 119.4 . . ?
C51 C46 H46 119.4 . . ?
C51 C46 C47 121.2(5) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.9(6) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.5(5) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.6(7) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(6) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 C50 117.7(4) . . ?
C46 C51 C52 120.4(4) . . ?
C50 C51 C52 121.8(5) . . ?
O4 C52 C51 116.5(4) . . ?
O4 C52 C53 124.9(3) . . ?
C53 C52 C51 118.6(4) . . ?
C52 C53 H53 117.3 . . ?
C52 C53 C54 125.3(4) . . ?
C54 C53 H53 117.3 . . ?
O5 C54 C53 123.2(3) . . ?
O5 C54 C55 116.9(3) . . ?
C53 C54 C55 119.9(3) . . ?
C56 C55 C54 123.6(3) . . ?
C60 C55 C54 118.8(3) . . ?
C60 C55 C56 117.5(4) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 120.9(4) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 120.9(4) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.2(4) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 119.9(4) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 119.3 . . ?
C59 C60 C55 121.5(4) . . ?
C59 C60 H60 119.3 . . ?
C62 C61 H61 119.2 . . ?
C62 C61 C66 121.7(4) . . ?
C66 C61 H61 119.2 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.8(4) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 120.3 . . ?
C62 C63 C64 119.4(4) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 121.0(4) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.8(4) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C67 119.0(3) . . ?
C65 C66 C61 118.3(4) . . ?
C65 C66 C67 122.7(3) . . ?
O6 C67 C66 116.7(3) . . ?
O6 C67 C68 124.6(3) . . ?
C68 C67 C66 118.6(3) . . ?
C67 C68 H68 118.2 . . ?
C69 C68 C67 123.7(3) . . ?
C69 C68 H68 118.2 . . ?
O7 C69 C68 123.1(3) . . ?
O7 C69 C70 116.1(3) . . ?
C68 C69 C70 120.8(3) . . ?
C71 C70 C69 123.1(4) . . ?
C75 C70 C69 118.4(3) . . ?
C75 C70 C71 118.5(4) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.4(5) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.5(4) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 119.9(4) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.1 . . ?
C73 C74 C75 119.8(5) . . ?
C75 C74 H74 120.1 . . ?
C70 C75 C74 120.8(4) . . ?
C70 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
N8 C40 H40 117.8 . . ?
N8 C40 C41 124.5(6) . . ?
C41 C40 H40 117.8 . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 C45 120.0 . . ?
C45 C41 C40 119.5(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
N9 C43 C42 120.0 . . ?
N9 C43 H43 120.0 . . ?
C43 N9 C44 120.0 . . ?
N9 C44 H44 120.0 . . ?
C45 C44 N9 120.0 . . ?
C45 C44 H44 120.0 . . ?
C41 C45 H45 120.0 . . ?
C44 C45 C41 120.0 . . ?
C44 C45 H45 120.0 . . ?
N8 C40A H40A 118.6 . . ?
N8 C40A C41A 122.9(10) . . ?
C41A C40A H40A 118.6 . . ?
C42A C41A C40A 120.5(4) . . ?
C42A C41A C45A 120.0 . . ?
C45A C41A C40A 119.5(4) . . ?
C41A C42A H42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
N9A C43A C42A 120.0 . . ?
N9A C43A H43A 120.0 . . ?
C43A N9A C44A 120.0 . . ?
N9A C44A H44A 120.0 . . ?
C45A C44A N9A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C41A C45A H45A 120.0 . . ?
C44A C45A C41A 120.0 . . ?
C44A C45A H45A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C8 C7 -58.9(5) . . . . ?
Er1 O1 C8 C9 119.6(3) . . . . ?
Er1 O2 C23 C22 -156.6(3) . . . . ?
Er1 O2 C23 C24 23.2(4) . . . . ?
Er1 O3 C38 C37 177.4(3) . . . . ?
Er1 O3 C38 C39 -2.0(4) . . . . ?
Er1 O4 C52 C51 -165.2(3) . . . . ?
Er1 O4 C52 C53 16.5(6) . . . . ?
Er1 O5 C54 C53 -5.5(6) . . . . ?
Er1 O5 C54 C55 176.9(2) . . . . ?
Er1 N4 C16 C17 -166.4(3) . . . . ?
Er1 N4 C24 C19 166.0(3) . . . . ?
Er1 N4 C24 C23 -12.5(4) . . . . ?
Er1 N7 C31 C32 -174.0(3) . . . . ?
Er1 N7 C39 C34 179.5(3) . . . . ?
Er1 N7 C39 C38 -3.3(4) . . . . ?
Er2 O1 C8 C7 157.1(3) 3_566 . . . ?
Er2 O1 C8 C9 -24.3(4) 3_566 . . . ?
Er2 O2 C23 C22 12.7(6) . . . . ?
Er2 O2 C23 C24 -167.5(3) . . . . ?
Er2 O3 C38 C37 -28.1(5) . . . . ?
Er2 O3 C38 C39 152.4(2) . . . . ?
Er2 O6 C67 C66 171.9(2) . . . . ?
Er2 O6 C67 C68 -11.6(6) . . . . ?
Er2 O7 C69 C68 22.9(6) . . . . ?
Er2 O7 C69 C70 -155.3(3) . . . . ?
Er2 N1 C1 C2 166.3(3) 3_566 . . . ?
Er2 N1 C9 C4 -168.4(3) 3_566 . . . ?
Er2 N1 C9 C8 11.1(4) 3_566 . . . ?
O1 C8 C9 N1 7.6(5) . . . . ?
O1 C8 C9 C4 -172.8(3) . . . . ?
O2 C23 C24 N4 -5.6(5) . . . . ?
O2 C23 C24 C19 175.9(3) . . . . ?
O3 C38 C39 N7 3.6(4) . . . . ?
O3 C38 C39 C34 -179.2(3) . . . . ?
O4 C52 C53 C54 2.0(7) . . . . ?
O5 C54 C55 C56 169.1(4) . . . . ?
O5 C54 C55 C60 -9.6(5) . . . . ?
O6 C67 C68 C69 -6.4(7) . . . . ?
O7 C69 C70 C71 -165.0(4) . . . . ?
O7 C69 C70 C75 16.6(6) . . . . ?
N1 C1 C2 C3 0.5(6) . . . . ?
N2 C5 C6 C7 -174.8(4) . . . . ?
N2 C10 C11 C12 -164.9(4) . . . . ?
N2 C10 C11 C15 13.6(6) . . . . ?
N3 C14 C15 C11 0.6(8) . . . . ?
N4 C16 C17 C18 1.6(7) . . . . ?
N5 C20 C21 C22 176.8(4) . . . . ?
N5 C25 C26 C27 13.9(6) . . . . ?
N5 C25 C26 C30 -164.1(4) . . . . ?
N6 C29 C30 C26 2.6(9) . . . . ?
N7 C31 C32 C33 -5.7(6) . . . . ?
N8 C35 C36 C37 174.7(5) . . . . ?
N8 C40 C41 C42 -1.5(7) . . . . ?
N8 C40 C41 C45 178.5(7) . . . . ?
N8 C40A C41A C42A -17.8(18) . . . . ?
N8 C40A C41A C45A 162.2(18) . . . . ?
C1 N1 C9 C4 -1.1(5) . . . . ?
C1 N1 C9 C8 178.5(3) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
C2 C3 C4 C5 -178.7(4) . . . . ?
C2 C3 C4 C9 1.5(6) . . . . ?
C3 C4 C5 N2 -5.5(6) . . . . ?
C3 C4 C5 C6 173.9(4) . . . . ?
C3 C4 C9 N1 -0.1(5) . . . . ?
C3 C4 C9 C8 -179.7(3) . . . . ?
C4 C5 C6 C7 5.9(6) . . . . ?
C5 N2 C10 C11 177.7(4) . . . . ?
C5 C4 C9 N1 -179.8(3) . . . . ?
C5 C4 C9 C8 0.6(5) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C6 C7 C8 O1 172.1(4) . . . . ?
C6 C7 C8 C9 -6.5(6) . . . . ?
C7 C8 C9 N1 -173.8(3) . . . . ?
C7 C8 C9 C4 5.8(6) . . . . ?
C9 N1 C1 C2 1.0(6) . . . . ?
C9 C4 C5 N2 174.2(3) . . . . ?
C9 C4 C5 C6 -6.4(6) . . . . ?
C10 N2 C5 C4 -145.4(4) . . . . ?
C10 N2 C5 C6 35.3(6) . . . . ?
C10 C11 C12 C13 178.2(4) . . . . ?
C10 C11 C15 C14 -178.9(4) . . . . ?
C11 C12 C13 N3 0.9(8) . . . . ?
C12 C11 C15 C14 -0.2(7) . . . . ?
C13 N3 C14 C15 -0.3(8) . . . . ?
C14 N3 C13 C12 -0.5(8) . . . . ?
C15 C11 C12 C13 -0.4(7) . . . . ?
C16 N4 C24 C19 -1.7(6) . . . . ?
C16 N4 C24 C23 179.8(4) . . . . ?
C16 C17 C18 C19 -0.4(7) . . . . ?
C17 C18 C19 C20 175.1(4) . . . . ?
C17 C18 C19 C24 -1.6(6) . . . . ?
C18 C19 C20 N5 3.4(6) . . . . ?
C18 C19 C20 C21 -178.1(4) . . . . ?
C18 C19 C24 N4 2.8(6) . . . . ?
C18 C19 C24 C23 -178.8(4) . . . . ?
C19 C20 C21 C22 -1.5(6) . . . . ?
C20 N5 C25 C26 -178.8(3) . . . . ?
C20 C19 C24 N4 -174.1(4) . . . . ?
C20 C19 C24 C23 4.4(6) . . . . ?
C20 C21 C22 C23 1.5(6) . . . . ?
C21 C22 C23 O2 -178.8(4) . . . . ?
C21 C22 C23 C24 1.4(6) . . . . ?
C22 C23 C24 N4 174.2(3) . . . . ?
C22 C23 C24 C19 -4.3(6) . . . . ?
C24 N4 C16 C17 -0.5(7) . . . . ?
C24 C19 C20 N5 -179.9(3) . . . . ?
C24 C19 C20 C21 -1.4(6) . . . . ?
C25 N5 C20 C19 -142.7(4) . . . . ?
C25 N5 C20 C21 38.9(6) . . . . ?
C25 C26 C27 C28 -178.7(4) . . . . ?
C25 C26 C30 C29 177.1(5) . . . . ?
C26 C27 C28 N6 1.0(7) . . . . ?
C27 C26 C30 C29 -0.9(7) . . . . ?
C28 N6 C29 C30 -2.4(9) . . . . ?
C29 N6 C28 C27 0.5(8) . . . . ?
C30 C26 C27 C28 -0.7(6) . . . . ?
C31 N7 C39 C34 1.8(5) . . . . ?
C31 N7 C39 C38 179.0(3) . . . . ?
C31 C32 C33 C34 2.5(7) . . . . ?
C32 C33 C34 C35 -173.8(5) . . . . ?
C32 C33 C34 C39 2.3(7) . . . . ?
C33 C34 C35 N8 3.4(8) . . . . ?
C33 C34 C35 C36 -177.0(5) . . . . ?
C33 C34 C39 N7 -4.6(6) . . . . ?
C33 C34 C39 C38 178.3(4) . . . . ?
C34 C35 C36 C37 -4.9(8) . . . . ?
C35 N8 C40 C41 176.8(4) . . . . ?
C35 N8 C40A C41A -179.8(7) . . . . ?
C35 C34 C39 N7 171.7(4) . . . . ?
C35 C34 C39 C38 -5.4(6) . . . . ?
C35 C36 C37 C38 0.8(8) . . . . ?
C36 C37 C38 O3 -178.4(4) . . . . ?
C36 C37 C38 C39 1.0(6) . . . . ?
C37 C38 C39 N7 -175.9(3) . . . . ?
C37 C38 C39 C34 1.4(5) . . . . ?
C39 N7 C31 C32 3.5(5) . . . . ?
C39 C34 C35 N8 -172.6(4) . . . . ?
C39 C34 C35 C36 7.0(7) . . . . ?
C46 C47 C48 C49 -1.1(10) . . . . ?
C46 C51 C52 O4 -19.8(6) . . . . ?
C46 C51 C52 C53 158.7(4) . . . . ?
C47 C46 C51 C50 0.7(8) . . . . ?
C47 C46 C51 C52 -179.1(4) . . . . ?
C47 C48 C49 C50 2.1(11) . . . . ?
C48 C49 C50 C51 -1.7(12) . . . . ?
C49 C50 C51 C46 0.3(10) . . . . ?
C49 C50 C51 C52 -179.9(6) . . . . ?
C50 C51 C52 O4 160.4(5) . . . . ?
C50 C51 C52 C53 -21.1(7) . . . . ?
C51 C46 C47 C48 -0.4(8) . . . . ?
C51 C52 C53 C54 -176.3(4) . . . . ?
C52 C53 C54 O5 -7.4(6) . . . . ?
C52 C53 C54 C55 170.0(4) . . . . ?
C53 C54 C55 C56 -8.5(6) . . . . ?
C53 C54 C55 C60 172.7(4) . . . . ?
C54 C55 C56 C57 -177.2(4) . . . . ?
C54 C55 C60 C59 176.7(4) . . . . ?
C55 C56 C57 C58 0.3(7) . . . . ?
C56 C55 C60 C59 -2.2(6) . . . . ?
C56 C57 C58 C59 -1.6(7) . . . . ?
C57 C58 C59 C60 1.0(7) . . . . ?
C58 C59 C60 C55 0.9(7) . . . . ?
C60 C55 C56 C57 1.6(6) . . . . ?
C61 C62 C63 C64 -0.1(6) . . . . ?
C61 C66 C67 O6 24.0(5) . . . . ?
C61 C66 C67 C68 -152.8(4) . . . . ?
C62 C61 C66 C65 0.0(6) . . . . ?
C62 C61 C66 C67 178.9(4) . . . . ?
C62 C63 C64 C65 0.3(7) . . . . ?
C63 C64 C65 C66 -0.4(7) . . . . ?
C64 C65 C66 C61 0.2(6) . . . . ?
C64 C65 C66 C67 -178.6(4) . . . . ?
C65 C66 C67 O6 -157.2(4) . . . . ?
C65 C66 C67 C68 26.1(6) . . . . ?
C66 C61 C62 C63 0.0(6) . . . . ?
C66 C67 C68 C69 170.0(4) . . . . ?
C67 C68 C69 O7 1.2(7) . . . . ?
C67 C68 C69 C70 179.3(4) . . . . ?
C68 C69 C70 C71 16.8(6) . . . . ?
C68 C69 C70 C75 -161.6(4) . . . . ?
C69 C70 C71 C72 -176.2(5) . . . . ?
C69 C70 C75 C74 175.0(4) . . . . ?
C70 C71 C72 C73 0.1(8) . . . . ?
C71 C70 C75 C74 -3.5(7) . . . . ?
C71 C72 C73 C74 -1.3(9) . . . . ?
C72 C73 C74 C75 0.0(8) . . . . ?
C73 C74 C75 C70 2.4(7) . . . . ?
C75 C70 C71 C72 2.2(7) . . . . ?
C40 N8 C35 C34 137.4(6) . . . . ?
C40 N8 C35 C36 -42.2(8) . . . . ?
C40 C41 C42 C43 180.00(9) . . . . ?
C40 C41 C45 C44 180.00(9) . . . . ?
C41 C42 C43 N9 0.0 . . . . ?
C42 C41 C45 C44 0.0 . . . . ?
C42 C43 N9 C44 0.0 . . . . ?
C43 N9 C44 C45 0.0 . . . . ?
N9 C44 C45 C41 0.0 . . . . ?
C45 C41 C42 C43 0.0 . . . . ?
C40A N8 C35 C34 152.4(14) . . . . ?
C40A N8 C35 C36 -27.2(16) . . . . ?
C40A C41A C42A C43A 180.00(9) . . . . ?
C40A C41A C45A C44A 180.00(9) . . . . ?
C41A C42A C43A N9A 0.0 . . . . ?
C42A C41A C45A C44A 0.0 . . . . ?
C42A C43A N9A C44A 0.0 . . . . ?
C43A N9A C44A C45A 0.0 . . . . ?
N9A C44A C45A C41A 0.0 . . . . ?
C45A C41A C42A C43A 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 796.9 144.6 ?
2 0.500 0.500 0.500 796.9 144.6 ?

_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_shelx_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1491600'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C150 H106 Gd4 N18 O16'
_chemical_formula_sum            'C150 H106 Gd4 N18 O16'
_chemical_formula_weight         3045.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.966(3)
_cell_length_b                   18.828(2)
_cell_length_c                   22.200(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.726(4)
_cell_angle_gamma                90
_cell_volume                     7023.1(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10952
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3032
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            70323
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         3.114
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 30.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9437
	          2theta: -15.0100
scan:
	Number of images: 300
	           Slice: -105.0000 - 45.0000
	     Image width: 0.5000
	        Exp time: 30.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9437
	          2theta: -15.0100
scan:
	Number of images: 200
	           Slice: -105.0000 - -5.0000
	     Image width: 0.5000
	        Exp time: 30.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9437
	          2theta: -15.0100
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10480
_reflns_number_total             16036
_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.015
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         16036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      0.993
_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)+(0.0741P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1354
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 O8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C39(H39),
 C40(H40), C41(H41), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C56(H56), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
  C71(H71), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
;
_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
Gd1 Gd 0.45962(2) 1.08137(2) 0.36477(2) 0.03064(9) Uani 1 1 d . . . . .
Gd2 Gd 0.40355(2) 0.94701(2) 0.45635(2) 0.03112(9) Uani 1 1 d . . . . .
O1 O 0.5955(2) 1.0799(2) 0.43831(19) 0.0346(9) Uani 1 1 d . . . . .
O2 O 0.3401(2) 1.0203(2) 0.36159(19) 0.0346(9) Uani 1 1 d . . . . .
O3 O 0.4828(2) 0.9573(2) 0.3894(2) 0.0355(9) Uani 1 1 d . . . . .
O4 O 0.5019(2) 1.1792(2) 0.32004(19) 0.0347(9) Uani 1 1 d . . . . .
O5 O 0.4023(3) 1.1823(2) 0.39351(19) 0.0391(10) Uani 1 1 d . . . . .
O6 O 0.4224(2) 0.8269(2) 0.4425(2) 0.0391(10) Uani 1 1 d . . . . .
O7 O 0.2817(2) 0.8886(2) 0.4331(2) 0.0390(10) Uani 1 1 d . . . . .
O8 O 0.4646(2) 1.0627(2) 0.47067(19) 0.0330(9) Uani 1 1 d . . . . .
H8 H 0.433306 1.099046 0.484525 0.040 Uiso 1 1 calc R . . . .
N1 N 0.6897(3) 0.9738(2) 0.5072(2) 0.0336(11) Uani 1 1 d . . . . .
N3 N 0.9767(5) 0.8549(3) 0.2248(4) 0.0644(18) Uani 1 1 d . . . . .
N4 N 0.3448(3) 1.0887(2) 0.2569(2) 0.0331(11) Uani 1 1 d . . . . .
N6 N -0.2286(5) 1.0679(4) 0.0074(5) 0.087(3) Uani 1 1 d . . . . .
N7 N 0.5186(3) 1.0141(2) 0.2919(2) 0.0342(11) Uani 1 1 d . . . . .
N9 N 0.9106(5) 0.6851(4) 0.2502(4) 0.071(2) Uani 1 1 d . . . . .
C1 C 0.7334(4) 0.9210(3) 0.5400(3) 0.0382(14) Uani 1 1 d . . . . .
H1 H 0.723612 0.903695 0.576738 0.046 Uiso 1 1 calc R . . . .
C2 C 0.7938(4) 0.8890(4) 0.5232(3) 0.0438(15) Uani 1 1 d . . . . .
H2 H 0.823662 0.850513 0.547644 0.053 Uiso 1 1 calc R . . . .
C3 C 0.8090(4) 0.9141(3) 0.4711(3) 0.0425(15) Uani 1 1 d . . . . .
H3 H 0.849235 0.892618 0.458718 0.051 Uiso 1 1 calc R . . . .
C4 C 0.7651(4) 0.9719(3) 0.4356(3) 0.0360(13) Uani 1 1 d . . . . .
C5 C 0.7783(4) 1.0017(3) 0.3807(3) 0.0399(14) Uani 1 1 d . . . . .
C6 C 0.7370(4) 1.0626(3) 0.3538(3) 0.0427(15) Uani 1 1 d . . . . .
H6 H 0.748688 1.085720 0.320204 0.051 Uiso 1 1 calc R . . . .
C7 C 0.6787(4) 1.0911(3) 0.3746(3) 0.0403(15) Uani 1 1 d . . . . .
H7 H 0.652857 1.133762 0.355531 0.048 Uiso 1 1 calc R . . . .
C8 C 0.6576(4) 1.0593(3) 0.4218(3) 0.0350(13) Uani 1 1 d . . . . .
C9 C 0.7053(4) 1.0001(3) 0.4553(3) 0.0354(13) Uani 1 1 d . . . . .
N2 N 0.8342(3) 0.9673(3) 0.3603(3) 0.0450(13) Uani 1 1 d . . . . .
C11 C 0.8230(4) 0.9668(4) 0.3003(3) 0.0471(16) Uani 1 1 d . . . . .
H11 H 0.778813 0.991781 0.271500 0.056 Uiso 1 1 calc R . . . .
C12 C 0.8770(4) 0.9284(3) 0.2741(3) 0.0441(16) Uani 1 1 d . . . . .
C13 C 0.8567(5) 0.9176(4) 0.2099(4) 0.060(2) Uani 1 1 d . . . . .
H13 H 0.807453 0.934844 0.180565 0.072 Uiso 1 1 calc R . . . .
C14 C 0.9095(5) 0.8806(5) 0.1873(4) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.895168 0.874147 0.142177 0.080 Uiso 1 1 calc R . . . .
C15 C 0.9964(5) 0.8654(4) 0.2877(4) 0.067(2) Uani 1 1 d . . . . .
H15 H 1.045839 0.847145 0.315634 0.080 Uiso 1 1 calc R . . . .
C16 C 0.9494(5) 0.9010(4) 0.3144(4) 0.059(2) Uani 1 1 d . . . . .
H16 H 0.965885 0.906969 0.359773 0.071 Uiso 1 1 calc R . . . .
C17 C 0.3466(4) 1.1214(3) 0.2049(3) 0.0408(15) Uani 1 1 d . . . . .
H17 H 0.392958 1.147695 0.207967 0.049 Uiso 1 1 calc R . . . .
C18 C 0.2836(4) 1.1197(4) 0.1450(3) 0.0446(16) Uani 1 1 d . . . . .
H18 H 0.289502 1.141183 0.108183 0.053 Uiso 1 1 calc R . . . .
C19 C 0.2141(4) 1.0867(3) 0.1403(3) 0.0429(15) Uani 1 1 d . . . . .
H19 H 0.170492 1.086490 0.100534 0.052 Uiso 1 1 calc R . . . .
C20 C 0.2076(4) 1.0530(3) 0.1947(3) 0.0385(14) Uani 1 1 d . . . . .
C21 C 0.1367(4) 1.0204(3) 0.1959(3) 0.0439(15) Uani 1 1 d . . . . .
C22 C 0.1375(4) 0.9865(4) 0.2506(3) 0.0485(17) Uani 1 1 d . . . . .
H22 H 0.090462 0.963553 0.250620 0.058 Uiso 1 1 calc R . . . .
C23 C 0.2060(4) 0.9846(3) 0.3070(3) 0.0417(15) Uani 1 1 d . . . . .
H23 H 0.204447 0.959458 0.343691 0.050 Uiso 1 1 calc R . . . .
C24 C 0.2758(4) 1.0189(3) 0.3098(3) 0.0374(14) Uani 1 1 d . . . . .
C25 C 0.2761(4) 1.0535(3) 0.2527(3) 0.0343(13) Uani 1 1 d . . . . .
N5 N 0.0667(3) 1.0274(3) 0.1399(3) 0.0521(14) Uani 1 1 d . . . . .
C27 C 0.0020(4) 1.0380(4) 0.1502(4) 0.0552(19) Uani 1 1 d . . . . .
H27 H 0.004224 1.040734 0.193515 0.066 Uiso 1 1 calc R . . . .
C28 C -0.0761(4) 1.0461(4) 0.0983(4) 0.059(2) Uani 1 1 d . . . . .
C29 C -0.0890(5) 1.0396(4) 0.0332(5) 0.072(2) Uani 1 1 d . . . . .
H29 H -0.046970 1.027952 0.018353 0.086 Uiso 1 1 calc R . . . .
C30 C -0.1670(6) 1.0511(5) -0.0101(5) 0.082(3) Uani 1 1 d . . . . .
H30 H -0.176463 1.046588 -0.054833 0.098 Uiso 1 1 calc R . . . .
C31 C -0.2140(5) 1.0749(4) 0.0700(6) 0.077(3) Uani 1 1 d . . . . .
H31 H -0.256663 1.087851 0.083699 0.092 Uiso 1 1 calc R . . . .
C32 C -0.1404(5) 1.0642(4) 0.1158(5) 0.070(2) Uani 1 1 d . . . . .
H32 H -0.133202 1.069266 0.160099 0.083 Uiso 1 1 calc R . . . .
C33 C 0.5512(3) 0.9500(3) 0.3157(3) 0.0353(13) Uani 1 1 d . . . . .
C34 C 0.5336(4) 0.9218(3) 0.3698(3) 0.0337(13) Uani 1 1 d . . . . .
C35 C 0.5720(4) 0.8601(3) 0.3975(3) 0.0357(13) Uani 1 1 d . . . . .
H35 H 0.562250 0.841030 0.433606 0.043 Uiso 1 1 calc R . . . .
C36 C 0.6243(4) 0.8250(3) 0.3747(3) 0.0407(15) Uani 1 1 d . . . . .
H36 H 0.650335 0.783539 0.396476 0.049 Uiso 1 1 calc R . . . .
C37 C 0.6399(4) 0.8478(3) 0.3218(3) 0.0383(14) Uani 1 1 d . . . . .
C38 C 0.6018(4) 0.9113(3) 0.2911(3) 0.0359(13) Uani 1 1 d . . . . .
C39 C 0.6155(4) 0.9412(4) 0.2378(3) 0.0427(15) Uani 1 1 d . . . . .
H39 H 0.647608 0.916721 0.218578 0.051 Uiso 1 1 calc R . . . .
C40 C 0.5825(4) 1.0057(4) 0.2134(3) 0.0490(17) Uani 1 1 d . . . . .
H40 H 0.591382 1.026307 0.177455 0.059 Uiso 1 1 calc R . . . .
C41 C 0.5359(4) 1.0399(4) 0.2428(3) 0.0455(16) Uani 1 1 d . . . . .
H41 H 0.514804 1.085114 0.226484 0.055 Uiso 1 1 calc R . . . .
N8 N 0.6901(3) 0.8140(3) 0.2933(3) 0.0411(12) Uani 1 1 d . . . . .
C43 C 0.7549(4) 0.7859(3) 0.3295(3) 0.0424(15) Uani 1 1 d . . . . .
H43 H 0.769230 0.787987 0.375005 0.051 Uiso 1 1 calc R . . . .
C44 C 0.8072(4) 0.7506(3) 0.3018(3) 0.0464(16) Uani 1 1 d . . . . .
C45 C 0.8840(5) 0.7324(4) 0.3407(4) 0.063(2) Uani 1 1 d . . . . .
H45 H 0.902879 0.740474 0.385864 0.076 Uiso 1 1 calc R . . . .
C46 C 0.9324(5) 0.7016(4) 0.3107(6) 0.076(3) Uani 1 1 d . . . . .
H46 H 0.986035 0.691827 0.336812 0.091 Uiso 1 1 calc R . . . .
C47 C 0.8375(6) 0.7019(4) 0.2143(5) 0.070(2) Uani 1 1 d . . . . .
H47 H 0.820729 0.691451 0.169556 0.083 Uiso 1 1 calc R . . . .
C48 C 0.7833(5) 0.7338(4) 0.2368(4) 0.0554(18) Uani 1 1 d . . . . .
H48 H 0.730789 0.743924 0.208482 0.066 Uiso 1 1 calc R . . . .
C49 C 0.5736(4) 1.2680(4) 0.2546(3) 0.0478(17) Uani 1 1 d . . . . .
H49 H 0.549539 1.225727 0.233154 0.057 Uiso 1 1 calc R . . . .
C50 C 0.6199(5) 1.3084(4) 0.2292(4) 0.0575(19) Uani 1 1 d . . . . .
H50 H 0.626695 1.294093 0.190451 0.069 Uiso 1 1 calc R . . . .
C51 C 0.6559(5) 1.3689(4) 0.2601(4) 0.061(2) Uani 1 1 d . . . . .
H51 H 0.686427 1.397156 0.241907 0.073 Uiso 1 1 calc R . . . .
C52 C 0.6484(6) 1.3892(5) 0.3169(5) 0.079(3) Uani 1 1 d . . . . .
H52 H 0.675510 1.429983 0.339291 0.095 Uiso 1 1 calc R . . . .
C53 C 0.6005(5) 1.3492(4) 0.3415(4) 0.067(2) Uani 1 1 d . . . . .
H53 H 0.594018 1.363785 0.380341 0.080 Uiso 1 1 calc R . . . .
C54 C 0.5617(4) 1.2880(3) 0.3102(3) 0.0383(14) Uani 1 1 d . . . . .
C55 C 0.5084(4) 1.2451(3) 0.3344(3) 0.0373(14) Uani 1 1 d . . . . .
C56 C 0.4700(4) 1.2799(3) 0.3704(3) 0.0378(14) Uani 1 1 d . . . . .
H56 H 0.482339 1.328681 0.379857 0.045 Uiso 1 1 calc R . . . .
C57 C 0.4150(4) 1.2492(3) 0.3937(3) 0.0364(13) Uani 1 1 d . . . . .
C58 C 0.3667(3) 1.2949(3) 0.4211(3) 0.0333(13) Uani 1 1 d . . . . .
C59 C 0.3641(4) 1.3682(3) 0.4165(3) 0.0412(15) Uani 1 1 d . . . . .
H59 H 0.396326 1.391831 0.396834 0.049 Uiso 1 1 calc R . . . .
C60 C 0.3152(4) 1.4082(3) 0.4403(3) 0.0447(16) Uani 1 1 d . . . . .
H60 H 0.315251 1.458590 0.437395 0.054 Uiso 1 1 calc R . . . .
C61 C 0.2664(4) 1.3748(3) 0.4681(3) 0.0491(17) Uani 1 1 d . . . . .
H61 H 0.231414 1.401508 0.482965 0.059 Uiso 1 1 calc R . . . .
C62 C 0.2699(4) 1.3026(3) 0.4737(3) 0.0478(16) Uani 1 1 d . . . . .
H62 H 0.237697 1.279070 0.493406 0.057 Uiso 1 1 calc R . . . .
C63 C 0.3191(4) 1.2630(4) 0.4513(3) 0.0464(16) Uani 1 1 d . . . . .
H63 H 0.320690 1.212845 0.456505 0.056 Uiso 1 1 calc R . . . .
C64 C 0.4841(4) 0.7011(4) 0.4151(3) 0.0454(16) Uani 1 1 d . . . . .
H64 H 0.495388 0.743963 0.397452 0.055 Uiso 1 1 calc R . . . .
C65 C 0.5229(4) 0.6405(3) 0.4098(3) 0.0476(16) Uani 1 1 d . . . . .
H65 H 0.561719 0.642200 0.389868 0.057 Uiso 1 1 calc R . . . .
C66 C 0.5066(4) 0.5775(4) 0.4329(3) 0.0469(16) Uani 1 1 d . . . . .
H66 H 0.532835 0.535214 0.428137 0.056 Uiso 1 1 calc R . . . .
C67 C 0.4506(4) 0.5757(3) 0.4637(3) 0.0505(18) Uani 1 1 d . . . . .
H67 H 0.438288 0.532236 0.479853 0.061 Uiso 1 1 calc R . . . .
C68 C 0.4134(4) 0.6386(3) 0.4704(3) 0.0422(15) Uani 1 1 d . . . . .
H68 H 0.376785 0.637703 0.492580 0.051 Uiso 1 1 calc R . . . .
C69 C 0.4282(4) 0.7022(3) 0.4457(3) 0.0398(14) Uani 1 1 d . . . . .
C70 C 0.3880(4) 0.7691(3) 0.4497(3) 0.0367(14) Uani 1 1 d . . . . .
C71 C 0.3137(4) 0.7687(3) 0.4565(3) 0.0446(16) Uani 1 1 d . . . . .
H71 H 0.295803 0.725144 0.468278 0.054 Uiso 1 1 calc R . . . .
C72 C 0.2640(4) 0.8273(3) 0.4475(3) 0.0431(15) Uani 1 1 d . . . . .
C73 C 0.1845(4) 0.8209(3) 0.4563(3) 0.0418(15) Uani 1 1 d . . . . .
C74 C 0.1491(4) 0.7560(4) 0.4574(4) 0.0556(19) Uani 1 1 d . . . . .
H74 H 0.173729 0.713523 0.450826 0.067 Uiso 1 1 calc R . . . .
C75 C 0.0780(5) 0.7528(4) 0.4680(4) 0.068(2) Uani 1 1 d . . . . .
H75 H 0.053166 0.708154 0.467294 0.081 Uiso 1 1 calc R . . . .
C76 C 0.0426(4) 0.8140(4) 0.4796(4) 0.0595(19) Uani 1 1 d . . . . .
H76 H -0.005048 0.811396 0.488894 0.071 Uiso 1 1 calc R . . . .
C77 C 0.0772(4) 0.8786(4) 0.4774(4) 0.0579(19) Uani 1 1 d . . . . .
H77 H 0.053034 0.921052 0.484468 0.069 Uiso 1 1 calc R . . . .
C78 C 0.1476(4) 0.8818(4) 0.4649(3) 0.0494(17) Uani 1 1 d . . . . .
H78 H 0.170373 0.926644 0.462255 0.059 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd2 3.6052(5) . ?
Gd1 Gd2 3.8971(7) 3_676 ?
Gd1 O1 2.409(4) . ?
Gd1 O2 2.415(4) . ?
Gd1 O3 2.402(4) . ?
Gd1 O4 2.342(4) . ?
Gd1 O5 2.354(4) . ?
Gd1 O8 2.347(4) . ?
Gd1 N4 2.551(5) . ?
Gd1 N7 2.561(5) . ?
Gd2 Gd2 3.8722(8) 3_676 ?
Gd2 O1 2.387(4) 3_676 ?
Gd2 O2 2.436(4) . ?
Gd2 O3 2.401(4) . ?
Gd2 O6 2.322(4) . ?
Gd2 O7 2.339(4) . ?
Gd2 O8 2.409(4) . ?
Gd2 O8 2.357(4) 3_676 ?
Gd2 N1 2.578(5) 3_676 ?
O1 C8 1.348(7) . ?
O2 C24 1.310(7) . ?
O3 C34 1.323(7) . ?
O4 C55 1.277(7) . ?
O5 C57 1.279(7) . ?
O6 C70 1.289(7) . ?
O7 C72 1.268(7) . ?
O8 H8 1.0000 . ?
N1 C1 1.316(7) . ?
N1 C9 1.372(7) . ?
N3 C14 1.292(11) . ?
N3 C15 1.329(11) . ?
N4 C17 1.320(7) . ?
N4 C25 1.374(7) . ?
N6 C30 1.334(13) . ?
N6 C31 1.328(13) . ?
N7 C33 1.363(7) . ?
N7 C41 1.328(8) . ?
N9 C46 1.297(12) . ?
N9 C47 1.310(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.362(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(9) . ?
C4 C5 1.437(8) . ?
C4 C9 1.399(8) . ?
C5 C6 1.381(9) . ?
C5 N2 1.397(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(8) . ?
C8 C9 1.442(8) . ?
N2 C11 1.276(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.483(9) . ?
C12 C13 1.356(10) . ?
C12 C16 1.391(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.405(11) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.368(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.408(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.406(9) . ?
C20 C21 1.422(8) . ?
C20 C25 1.433(9) . ?
C21 C22 1.367(9) . ?
C21 N5 1.427(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.412(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(8) . ?
C24 C25 1.426(8) . ?
N5 C27 1.277(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.475(10) . ?
C28 C29 1.385(12) . ?
C28 C32 1.386(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.407(12) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.369(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.447(8) . ?
C33 C38 1.417(8) . ?
C34 C35 1.379(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.368(9) . ?
C37 C38 1.425(8) . ?
C37 N8 1.423(8) . ?
C38 C39 1.408(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(9) . ?
C41 H41 0.9500 . ?
N8 C43 1.273(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.453(9) . ?
C44 C45 1.387(10) . ?
C44 C48 1.389(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(11) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.380(10) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.385(9) . ?
C49 C54 1.378(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.368(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.371(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.398(10) . ?
C54 C55 1.490(8) . ?
C55 C56 1.390(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.395(8) . ?
C57 C58 1.495(8) . ?
C58 C59 1.383(8) . ?
C58 C63 1.397(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.395(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.365(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(9) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.364(9) . ?
C64 C69 1.396(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.366(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.402(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.393(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.383(9) . ?
C69 C70 1.471(9) . ?
C70 C71 1.397(9) . ?
C71 H71 0.9500 . ?
C71 C72 1.388(9) . ?
C72 C73 1.513(9) . ?
C73 C74 1.383(9) . ?
C73 C78 1.371(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.379(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.384(11) . ?
C76 H76 0.9500 . ?
C76 C77 1.375(10) . ?
C77 H77 0.9500 . ?
C77 C78 1.387(10) . ?
C78 H78 0.9500 . ?

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
Gd2 Gd1 Gd2 62.003(13) . 3_676 ?
O1 Gd1 Gd2 91.61(9) . . ?
O1 Gd1 Gd2 35.46(9) . 3_676 ?
O1 Gd1 O2 133.77(13) . . ?
O1 Gd1 N4 157.70(14) . . ?
O1 Gd1 N7 82.85(14) . . ?
O2 Gd1 Gd2 42.22(9) . . ?
O2 Gd1 Gd2 101.44(9) . 3_676 ?
O2 Gd1 N4 65.36(14) . . ?
O2 Gd1 N7 107.99(15) . . ?
O3 Gd1 Gd2 41.35(9) . . ?
O3 Gd1 Gd2 68.81(10) . 3_676 ?
O3 Gd1 O1 77.43(13) . . ?
O3 Gd1 O2 67.93(13) . . ?
O3 Gd1 N4 106.47(14) . . ?
O3 Gd1 N7 65.53(14) . . ?
O4 Gd1 Gd2 171.07(10) . . ?
O4 Gd1 Gd2 110.94(10) . 3_676 ?
O4 Gd1 O1 83.88(13) . . ?
O4 Gd1 O2 141.28(13) . . ?
O4 Gd1 O3 143.62(13) . . ?
O4 Gd1 O5 73.69(14) . . ?
O4 Gd1 O8 129.71(13) . . ?
O4 Gd1 N4 80.54(14) . . ?
O4 Gd1 N7 81.50(14) . . ?
O5 Gd1 Gd2 90.76(10) . 3_676 ?
O5 Gd1 Gd2 100.21(10) . . ?
O5 Gd1 O1 105.13(14) . . ?
O5 Gd1 O2 85.54(14) . . ?
O5 Gd1 O3 141.28(13) . . ?
O5 Gd1 N4 85.69(15) . . ?
O5 Gd1 N7 152.74(14) . . ?
O8 Gd1 Gd2 34.13(10) . 3_676 ?
O8 Gd1 Gd2 41.37(9) . . ?
O8 Gd1 O1 69.46(13) . . ?
O8 Gd1 O2 71.12(13) . . ?
O8 Gd1 O3 71.59(13) . . ?
O8 Gd1 O5 73.41(13) . . ?
O8 Gd1 N4 132.81(14) . . ?
O8 Gd1 N7 132.92(14) . . ?
N4 Gd1 Gd2 105.82(11) . . ?
N4 Gd1 Gd2 166.53(11) . 3_676 ?
N4 Gd1 N7 79.17(15) . . ?
N7 Gd1 Gd2 105.64(10) . . ?
N7 Gd1 Gd2 108.82(11) . 3_676 ?
Gd1 Gd2 Gd1 117.998(12) . 3_676 ?
Gd1 Gd2 Gd2 62.703(12) . 3_676 ?
Gd2 Gd2 Gd1 55.294(9) 3_676 3_676 ?
O1 Gd2 Gd1 35.84(10) 3_676 3_676 ?
O1 Gd2 Gd1 142.65(10) 3_676 . ?
O1 Gd2 Gd2 85.65(10) 3_676 3_676 ?
O1 Gd2 O2 143.64(13) 3_676 . ?
O1 Gd2 O3 145.36(14) 3_676 . ?
O1 Gd2 O8 102.57(13) 3_676 . ?
O1 Gd2 N1 66.14(14) 3_676 3_676 ?
O2 Gd2 Gd1 41.77(9) . . ?
O2 Gd2 Gd1 153.05(9) . 3_676 ?
O2 Gd2 Gd2 101.70(9) . 3_676 ?
O2 Gd2 N1 77.62(14) . 3_676 ?
O3 Gd2 Gd1 41.38(9) . . ?
O3 Gd2 Gd1 110.07(10) . 3_676 ?
O3 Gd2 Gd2 69.31(10) . 3_676 ?
O3 Gd2 O2 67.61(13) . . ?
O3 Gd2 O8 70.56(13) . . ?
O3 Gd2 N1 137.82(14) . 3_676 ?
O6 Gd2 Gd1 86.11(10) . 3_676 ?
O6 Gd2 Gd1 121.71(10) . . ?
O6 Gd2 Gd2 114.91(10) . 3_676 ?
O6 Gd2 O1 88.38(14) . 3_676 ?
O6 Gd2 O2 118.90(14) . . ?
O6 Gd2 O3 81.40(13) . . ?
O6 Gd2 O7 71.49(14) . . ?
O6 Gd2 O8 81.76(14) . 3_676 ?
O6 Gd2 O8 144.78(14) . . ?
O6 Gd2 N1 138.24(14) . 3_676 ?
O7 Gd2 Gd1 129.19(10) . . ?
O7 Gd2 Gd1 111.36(10) . 3_676 ?
O7 Gd2 Gd2 162.73(10) . 3_676 ?
O7 Gd2 O1 78.36(14) . 3_676 ?
O7 Gd2 O2 87.70(13) . . ?
O7 Gd2 O3 127.94(14) . . ?
O7 Gd2 O8 143.23(14) . . ?
O7 Gd2 O8 138.60(13) . 3_676 ?
O7 Gd2 N1 71.29(15) . 3_676 ?
O8 Gd2 Gd1 84.03(9) . 3_676 ?
O8 Gd2 Gd1 91.65(9) 3_676 . ?
O8 Gd2 Gd1 33.97(9) 3_676 3_676 ?
O8 Gd2 Gd1 40.08(9) . . ?
O8 Gd2 Gd2 36.12(9) 3_676 3_676 ?
O8 Gd2 Gd2 35.21(9) . 3_676 ?
O8 Gd2 O1 69.69(13) 3_676 3_676 ?
O8 Gd2 O2 69.73(13) . . ?
O8 Gd2 O2 133.42(13) 3_676 . ?
O8 Gd2 O3 76.11(14) 3_676 . ?
O8 Gd2 O8 71.33(15) 3_676 . ?
O8 Gd2 N1 75.62(14) . 3_676 ?
O8 Gd2 N1 115.86(14) 3_676 3_676 ?
N1 Gd2 Gd1 90.30(11) 3_676 3_676 ?
N1 Gd2 Gd1 96.52(10) 3_676 . ?
N1 Gd2 Gd2 96.37(11) 3_676 3_676 ?
Gd2 O1 Gd1 108.71(15) 3_676 . ?
C8 O1 Gd1 123.8(4) . . ?
C8 O1 Gd2 119.0(3) . 3_676 ?
Gd1 O2 Gd2 96.01(14) . . ?
C24 O2 Gd1 122.2(3) . . ?
C24 O2 Gd2 138.1(4) . . ?
Gd2 O3 Gd1 97.27(13) . . ?
C34 O3 Gd1 120.0(3) . . ?
C34 O3 Gd2 142.4(3) . . ?
C55 O4 Gd1 132.3(4) . . ?
C57 O5 Gd1 134.5(4) . . ?
C70 O6 Gd2 135.0(4) . . ?
C72 O7 Gd2 132.1(4) . . ?
Gd1 O8 Gd2 98.56(14) . . ?
Gd1 O8 Gd2 111.89(15) . 3_676 ?
Gd1 O8 H8 112.3 . . ?
Gd2 O8 Gd2 108.67(15) 3_676 . ?
Gd2 O8 H8 112.3 3_676 . ?
Gd2 O8 H8 112.3 . . ?
C1 N1 Gd2 126.2(4) . 3_676 ?
C1 N1 C9 118.7(5) . . ?
C9 N1 Gd2 113.8(4) . 3_676 ?
C14 N3 C15 117.4(7) . . ?
C17 N4 Gd1 125.8(4) . . ?
C17 N4 C25 117.7(5) . . ?
C25 N4 Gd1 116.5(4) . . ?
C31 N6 C30 116.9(9) . . ?
C33 N7 Gd1 114.2(4) . . ?
C41 N7 Gd1 127.4(4) . . ?
C41 N7 C33 116.7(5) . . ?
C46 N9 C47 116.3(7) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(6) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 123.3(6) . . ?
C9 C4 C3 117.3(5) . . ?
C9 C4 C5 119.5(5) . . ?
C6 C5 C4 117.7(5) . . ?
C6 C5 N2 125.7(5) . . ?
N2 C5 C4 116.5(5) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(6) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.0(6) . . ?
C8 C7 H7 119.0 . . ?
O1 C8 C7 124.2(5) . . ?
O1 C8 C9 118.8(5) . . ?
C7 C8 C9 117.0(5) . . ?
N1 C9 C4 122.2(5) . . ?
N1 C9 C8 116.8(5) . . ?
C4 C9 C8 121.1(5) . . ?
C11 N2 C5 118.4(6) . . ?
N2 C11 H11 118.9 . . ?
N2 C11 C12 122.1(7) . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 121.0(7) . . ?
C13 C12 C16 117.7(7) . . ?
C16 C12 C11 121.3(6) . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(8) . . ?
C14 C13 H13 120.5 . . ?
N3 C14 C13 123.5(8) . . ?
N3 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N3 C15 H15 118.2 . . ?
N3 C15 C16 123.6(8) . . ?
C16 C15 H15 118.2 . . ?
C12 C16 H16 120.6 . . ?
C15 C16 C12 118.8(8) . . ?
C15 C16 H16 120.6 . . ?
N4 C17 H17 118.1 . . ?
N4 C17 C18 123.7(6) . . ?
C18 C17 H17 118.1 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(6) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(6) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 123.9(6) . . ?
C19 C20 C25 117.6(6) . . ?
C21 C20 C25 118.5(5) . . ?
C20 C21 N5 117.6(6) . . ?
C22 C21 C20 119.3(6) . . ?
C22 C21 N5 123.1(6) . . ?
C21 C22 H22 118.9 . . ?
C21 C22 C23 122.2(6) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(6) . . ?
C24 C23 H23 119.5 . . ?
O2 C24 C23 123.2(6) . . ?
O2 C24 C25 119.4(5) . . ?
C23 C24 C25 117.4(6) . . ?
N4 C25 C20 122.0(5) . . ?
N4 C25 C24 116.5(5) . . ?
C24 C25 C20 121.5(5) . . ?
C27 N5 C21 115.9(6) . . ?
N5 C27 H27 118.3 . . ?
N5 C27 C28 123.4(8) . . ?
C28 C27 H27 118.3 . . ?
C29 C28 C27 124.6(8) . . ?
C29 C28 C32 117.8(8) . . ?
C32 C28 C27 117.5(8) . . ?
C28 C29 H29 121.4 . . ?
C28 C29 C30 117.2(9) . . ?
C30 C29 H29 121.4 . . ?
N6 C30 C29 124.5(10) . . ?
N6 C30 H30 117.8 . . ?
C29 C30 H30 117.8 . . ?
N6 C31 H31 118.5 . . ?
N6 C31 C32 122.9(10) . . ?
C32 C31 H31 118.5 . . ?
C28 C32 H32 119.7 . . ?
C31 C32 C28 120.7(10) . . ?
C31 C32 H32 119.7 . . ?
N7 C33 C34 117.2(5) . . ?
N7 C33 C38 123.5(5) . . ?
C38 C33 C34 119.3(5) . . ?
O3 C34 C33 117.8(5) . . ?
O3 C34 C35 125.0(5) . . ?
C35 C34 C33 117.2(5) . . ?
C34 C35 H35 118.8 . . ?
C34 C35 C36 122.5(5) . . ?
C36 C35 H35 118.8 . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.4(6) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C38 117.7(5) . . ?
C36 C37 N8 126.5(5) . . ?
N8 C37 C38 115.7(5) . . ?
C33 C38 C37 120.7(5) . . ?
C39 C38 C33 116.4(5) . . ?
C39 C38 C37 122.8(5) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(6) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.9 . . ?
C39 C40 C41 118.1(6) . . ?
C41 C40 H40 120.9 . . ?
N7 C41 C40 124.9(6) . . ?
N7 C41 H41 117.6 . . ?
C40 C41 H41 117.6 . . ?
C43 N8 C37 119.2(6) . . ?
N8 C43 H43 119.8 . . ?
N8 C43 C44 120.4(6) . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 120.0(7) . . ?
C45 C44 C48 117.6(7) . . ?
C48 C44 C43 122.4(7) . . ?
C44 C45 H45 121.4 . . ?
C44 C45 C46 117.1(8) . . ?
C46 C45 H45 121.4 . . ?
N9 C46 C45 125.7(9) . . ?
N9 C46 H46 117.2 . . ?
C45 C46 H46 117.2 . . ?
N9 C47 H47 117.7 . . ?
N9 C47 C48 124.6(8) . . ?
C48 C47 H47 117.7 . . ?
C44 C48 H48 120.7 . . ?
C47 C48 C44 118.5(8) . . ?
C47 C48 H48 120.7 . . ?
C50 C49 H49 119.3 . . ?
C54 C49 H49 119.3 . . ?
C54 C49 C50 121.4(6) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 119.9(7) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.7(7) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.1(8) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.3(7) . . ?
C54 C53 H53 119.3 . . ?
C49 C54 C53 117.5(6) . . ?
C49 C54 C55 119.9(6) . . ?
C53 C54 C55 122.6(6) . . ?
O4 C55 C54 116.7(5) . . ?
O4 C55 C56 125.6(5) . . ?
C56 C55 C54 117.7(5) . . ?
C55 C56 H56 117.3 . . ?
C55 C56 C57 125.3(6) . . ?
C57 C56 H56 117.3 . . ?
O5 C57 C56 123.8(6) . . ?
O5 C57 C58 116.1(5) . . ?
C56 C57 C58 120.0(5) . . ?
C59 C58 C57 123.7(5) . . ?
C59 C58 C63 117.0(5) . . ?
C63 C58 C57 119.2(5) . . ?
C58 C59 H59 119.3 . . ?
C58 C59 C60 121.4(6) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.3(6) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.8 . . ?
C62 C61 C60 118.3(6) . . ?
C62 C61 H61 120.8 . . ?
C61 C62 H62 119.2 . . ?
C61 C62 C63 121.5(7) . . ?
C63 C62 H62 119.2 . . ?
C58 C63 H63 119.3 . . ?
C62 C63 C58 121.4(6) . . ?
C62 C63 H63 119.3 . . ?
C65 C64 H64 119.0 . . ?
C65 C64 C69 122.1(6) . . ?
C69 C64 H64 119.0 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.7(7) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 120.3 . . ?
C65 C66 C67 119.4(6) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 120.5 . . ?
C68 C67 C66 119.1(6) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 H68 119.1 . . ?
C69 C68 C67 121.7(6) . . ?
C69 C68 H68 119.1 . . ?
C64 C69 C70 119.6(6) . . ?
C68 C69 C64 117.0(6) . . ?
C68 C69 C70 123.4(6) . . ?
O6 C70 C69 116.7(5) . . ?
O6 C70 C71 122.4(6) . . ?
C71 C70 C69 120.7(5) . . ?
C70 C71 H71 117.6 . . ?
C72 C71 C70 124.7(6) . . ?
C72 C71 H71 117.6 . . ?
O7 C72 C71 123.7(6) . . ?
O7 C72 C73 115.8(6) . . ?
C71 C72 C73 120.4(6) . . ?
C74 C73 C72 122.3(6) . . ?
C78 C73 C72 118.6(6) . . ?
C78 C73 C74 119.1(6) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.1(7) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 119.6 . . ?
C74 C75 C76 120.7(7) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 120.5 . . ?
C77 C76 C75 119.0(7) . . ?
C77 C76 H76 120.5 . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.1(7) . . ?
C78 C77 H77 119.9 . . ?
C73 C78 C77 120.8(7) . . ?
C73 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C8 C7 59.7(7) . . . . ?
Gd1 O1 C8 C9 -120.1(5) . . . . ?
Gd1 O2 C24 C23 -179.4(4) . . . . ?
Gd1 O2 C24 C25 0.8(7) . . . . ?
Gd1 O3 C34 C33 -22.2(7) . . . . ?
Gd1 O3 C34 C35 156.9(5) . . . . ?
Gd1 O4 C55 C54 160.3(4) . . . . ?
Gd1 O4 C55 C56 -19.7(9) . . . . ?
Gd1 O5 C57 C56 4.3(9) . . . . ?
Gd1 O5 C57 C58 -175.7(4) . . . . ?
Gd1 N4 C17 C18 175.1(5) . . . . ?
Gd1 N4 C25 C20 -179.5(4) . . . . ?
Gd1 N4 C25 C24 2.0(6) . . . . ?
Gd1 N7 C33 C34 13.1(7) . . . . ?
Gd1 N7 C33 C38 -165.8(5) . . . . ?
Gd1 N7 C41 C40 165.9(5) . . . . ?
Gd2 O1 C8 C7 -155.9(5) 3_676 . . . ?
Gd2 O1 C8 C9 24.3(7) 3_676 . . . ?
Gd2 O2 C24 C23 28.0(9) . . . . ?
Gd2 O2 C24 C25 -151.8(4) . . . . ?
Gd2 O3 C34 C33 166.5(4) . . . . ?
Gd2 O3 C34 C35 -14.5(10) . . . . ?
Gd2 O6 C70 C69 -170.0(4) . . . . ?
Gd2 O6 C70 C71 14.2(9) . . . . ?
Gd2 O7 C72 C71 -30.0(9) . . . . ?
Gd2 O7 C72 C73 148.5(4) . . . . ?
Gd2 N1 C1 C2 -167.4(5) 3_676 . . . ?
Gd2 N1 C9 C4 168.4(5) 3_676 . . . ?
Gd2 N1 C9 C8 -11.0(6) 3_676 . . . ?
O1 C8 C9 N1 -7.4(8) . . . . ?
O1 C8 C9 C4 173.2(5) . . . . ?
O2 C24 C25 N4 -1.9(8) . . . . ?
O2 C24 C25 C20 179.5(5) . . . . ?
O3 C34 C35 C36 179.7(6) . . . . ?
O4 C55 C56 C57 -3.7(10) . . . . ?
O5 C57 C58 C59 -170.1(6) . . . . ?
O5 C57 C58 C63 7.7(8) . . . . ?
O6 C70 C71 C72 9.7(10) . . . . ?
O7 C72 C73 C74 164.9(6) . . . . ?
O7 C72 C73 C78 -16.6(9) . . . . ?
N1 C1 C2 C3 0.9(10) . . . . ?
N3 C15 C16 C12 -0.4(12) . . . . ?
N4 C17 C18 C19 4.7(10) . . . . ?
N6 C31 C32 C28 0.8(12) . . . . ?
N7 C33 C34 O3 4.7(8) . . . . ?
N7 C33 C34 C35 -174.5(5) . . . . ?
N7 C33 C38 C37 174.2(6) . . . . ?
N7 C33 C38 C39 -2.3(9) . . . . ?
N9 C47 C48 C44 1.1(12) . . . . ?
C1 N1 C9 C4 1.1(9) . . . . ?
C1 N1 C9 C8 -178.3(6) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C2 C3 C4 C5 179.2(6) . . . . ?
C2 C3 C4 C9 -1.5(9) . . . . ?
C3 C4 C5 C6 -173.7(6) . . . . ?
C3 C4 C5 N2 4.5(9) . . . . ?
C3 C4 C9 N1 0.5(9) . . . . ?
C3 C4 C9 C8 179.9(6) . . . . ?
C4 C5 C6 C7 -6.0(10) . . . . ?
C4 C5 N2 C11 146.9(6) . . . . ?
C5 C4 C9 N1 179.8(5) . . . . ?
C5 C4 C9 C8 -0.8(9) . . . . ?
C5 C6 C7 C8 -1.7(10) . . . . ?
C5 N2 C11 C12 -176.9(6) . . . . ?
C6 C5 N2 C11 -35.1(10) . . . . ?
C6 C7 C8 O1 -171.8(6) . . . . ?
C6 C7 C8 C9 7.9(9) . . . . ?
C7 C8 C9 N1 172.8(5) . . . . ?
C7 C8 C9 C4 -6.6(9) . . . . ?
C9 N1 C1 C2 -1.9(9) . . . . ?
C9 C4 C5 C6 7.0(9) . . . . ?
C9 C4 C5 N2 -174.8(6) . . . . ?
N2 C5 C6 C7 176.0(6) . . . . ?
N2 C11 C12 C13 167.9(7) . . . . ?
N2 C11 C12 C16 -10.8(10) . . . . ?
C11 C12 C13 C14 -179.6(7) . . . . ?
C11 C12 C16 C15 179.2(7) . . . . ?
C12 C13 C14 N3 1.2(13) . . . . ?
C13 C12 C16 C15 0.5(11) . . . . ?
C14 N3 C15 C16 0.7(12) . . . . ?
C15 N3 C14 C13 -1.1(12) . . . . ?
C16 C12 C13 C14 -0.9(11) . . . . ?
C17 N4 C25 C20 -1.2(8) . . . . ?
C17 N4 C25 C24 -179.8(5) . . . . ?
C17 C18 C19 C20 -2.2(10) . . . . ?
C18 C19 C20 C21 176.6(6) . . . . ?
C18 C19 C20 C25 -1.6(9) . . . . ?
C19 C20 C21 C22 177.4(6) . . . . ?
C19 C20 C21 N5 -5.1(10) . . . . ?
C19 C20 C25 N4 3.4(9) . . . . ?
C19 C20 C25 C24 -178.1(5) . . . . ?
C20 C21 C22 C23 2.0(10) . . . . ?
C20 C21 N5 C27 -140.1(6) . . . . ?
C21 C20 C25 N4 -174.8(5) . . . . ?
C21 C20 C25 C24 3.7(9) . . . . ?
C21 C22 C23 C24 1.5(10) . . . . ?
C21 N5 C27 C28 -179.7(6) . . . . ?
C22 C21 N5 C27 37.3(9) . . . . ?
C22 C23 C24 O2 177.9(6) . . . . ?
C22 C23 C24 C25 -2.3(9) . . . . ?
C23 C24 C25 N4 178.3(5) . . . . ?
C23 C24 C25 C20 -0.3(8) . . . . ?
C25 N4 C17 C18 -2.9(8) . . . . ?
C25 C20 C21 C22 -4.5(9) . . . . ?
C25 C20 C21 N5 173.1(6) . . . . ?
N5 C21 C22 C23 -175.4(6) . . . . ?
N5 C27 C28 C29 3.5(11) . . . . ?
N5 C27 C28 C32 -173.8(7) . . . . ?
C27 C28 C29 C30 -178.2(7) . . . . ?
C27 C28 C32 C31 177.9(7) . . . . ?
C28 C29 C30 N6 0.3(13) . . . . ?
C29 C28 C32 C31 0.4(11) . . . . ?
C30 N6 C31 C32 -1.4(13) . . . . ?
C31 N6 C30 C29 0.8(13) . . . . ?
C32 C28 C29 C30 -0.9(11) . . . . ?
C33 N7 C41 C40 1.7(10) . . . . ?
C33 C34 C35 C36 -1.3(9) . . . . ?
C33 C38 C39 C40 1.9(9) . . . . ?
C34 C33 C38 C37 -4.6(9) . . . . ?
C34 C33 C38 C39 178.9(6) . . . . ?
C34 C35 C36 C37 -1.9(10) . . . . ?
C35 C36 C37 C38 1.8(10) . . . . ?
C35 C36 C37 N8 -177.4(6) . . . . ?
C36 C37 C38 C33 1.5(9) . . . . ?
C36 C37 C38 C39 177.7(6) . . . . ?
C36 C37 N8 C43 -39.2(10) . . . . ?
C37 C38 C39 C40 -174.4(7) . . . . ?
C37 N8 C43 C44 179.6(5) . . . . ?
C38 C33 C34 O3 -176.5(5) . . . . ?
C38 C33 C34 C35 4.4(9) . . . . ?
C38 C37 N8 C43 141.5(6) . . . . ?
C38 C39 C40 C41 0.0(11) . . . . ?
C39 C40 C41 N7 -2.0(11) . . . . ?
C41 N7 C33 C34 179.3(6) . . . . ?
C41 N7 C33 C38 0.5(9) . . . . ?
N8 C37 C38 C33 -179.2(5) . . . . ?
N8 C37 C38 C39 -3.0(9) . . . . ?
N8 C43 C44 C45 167.5(7) . . . . ?
N8 C43 C44 C48 -12.7(10) . . . . ?
C43 C44 C45 C46 -177.1(7) . . . . ?
C43 C44 C48 C47 178.3(7) . . . . ?
C44 C45 C46 N9 -3.9(13) . . . . ?
C45 C44 C48 C47 -1.9(10) . . . . ?
C46 N9 C47 C48 -1.6(13) . . . . ?
C47 N9 C46 C45 3.1(13) . . . . ?
C48 C44 C45 C46 3.1(11) . . . . ?
C49 C50 C51 C52 1.7(13) . . . . ?
C49 C54 C55 O4 28.0(9) . . . . ?
C49 C54 C55 C56 -152.0(6) . . . . ?
C50 C49 C54 C53 -2.3(11) . . . . ?
C50 C49 C54 C55 177.1(6) . . . . ?
C50 C51 C52 C53 -3.0(14) . . . . ?
C51 C52 C53 C54 1.6(15) . . . . ?
C52 C53 C54 C49 1.0(12) . . . . ?
C52 C53 C54 C55 -178.3(8) . . . . ?
C53 C54 C55 O4 -152.7(7) . . . . ?
C53 C54 C55 C56 27.3(10) . . . . ?
C54 C49 C50 C51 1.0(12) . . . . ?
C54 C55 C56 C57 176.4(6) . . . . ?
C55 C56 C57 O5 11.5(10) . . . . ?
C55 C56 C57 C58 -168.5(6) . . . . ?
C56 C57 C58 C59 9.9(9) . . . . ?
C56 C57 C58 C63 -172.3(6) . . . . ?
C57 C58 C59 C60 177.0(6) . . . . ?
C57 C58 C63 C62 -176.0(6) . . . . ?
C58 C59 C60 C61 -1.3(10) . . . . ?
C59 C58 C63 C62 2.0(10) . . . . ?
C59 C60 C61 C62 2.4(10) . . . . ?
C60 C61 C62 C63 -1.3(11) . . . . ?
C61 C62 C63 C58 -0.9(11) . . . . ?
C63 C58 C59 C60 -0.9(9) . . . . ?
C64 C65 C66 C67 -1.6(10) . . . . ?
C64 C69 C70 O6 -20.4(9) . . . . ?
C64 C69 C70 C71 155.5(6) . . . . ?
C65 C64 C69 C68 -0.3(10) . . . . ?
C65 C64 C69 C70 -179.8(6) . . . . ?
C65 C66 C67 C68 -0.4(10) . . . . ?
C66 C67 C68 C69 2.1(10) . . . . ?
C67 C68 C69 C64 -1.7(9) . . . . ?
C67 C68 C69 C70 177.7(6) . . . . ?
C68 C69 C70 O6 160.1(6) . . . . ?
C68 C69 C70 C71 -24.0(9) . . . . ?
C69 C64 C65 C66 1.9(11) . . . . ?
C69 C70 C71 C72 -166.0(6) . . . . ?
C70 C71 C72 O7 -1.6(11) . . . . ?
C70 C71 C72 C73 -179.9(6) . . . . ?
C71 C72 C73 C74 -16.6(10) . . . . ?
C71 C72 C73 C78 161.9(6) . . . . ?
C72 C73 C74 C75 177.5(7) . . . . ?
C72 C73 C78 C77 -175.7(6) . . . . ?
C73 C74 C75 C76 -2.0(13) . . . . ?
C74 C73 C78 C77 2.8(11) . . . . ?
C74 C75 C76 C77 3.0(13) . . . . ?
C75 C76 C77 C78 -1.2(12) . . . . ?
C76 C77 C78 C73 -1.8(12) . . . . ?
C78 C73 C74 C75 -0.9(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.090 0.215 0.338 347.7 64.6 ?
2 0.090 -0.215 0.662 347.7 66.8 ?
3 -0.090 0.285 0.838 347.7 64.6 ?
4 0.090 0.715 0.162 347.7 66.7 ?

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

data_shelx_sq_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1491615'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/1
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C150 H106 Ho4 N18 O16'
_chemical_formula_sum            'C150 H106 Ho4 N18 O16'
_chemical_formula_weight         3076.24
_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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.2815(19)
_cell_length_b                   18.6756(19)
_cell_length_c                   22.401(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.707(2)
_cell_angle_gamma                90
_cell_volume                     7244.0(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20156
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    2.227
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   REQAB(Rigaku,1998)
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            72156
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         3.016
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω 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                13978
_reflns_number_total             16472
_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.192
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         16472
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+6.2676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Restrained distances
 N8-C40 \\sim N8-C40A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.01
 N8-C41 \\sim N8-C41A
 with sigma of 0.01
 C40-C42 \\sim C40-C45 \\sim C40A-C42A \\sim C40A-C45A
 with sigma of 0.01
3. Restrained planarity
 C40, C41, C42, C43, N9, C44, C45
 with sigma of 0.01
 C40A, C41A, C42A, C43A, N9A, C44A, C45A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(N9)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(N9A) \\sim Ueq, Uanis(C44A)
\\sim Ueq, Uanis(C45A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C41) = Uanis(C41A)
Uanis(C42) = Uanis(C42A)
Uanis(C43) = Uanis(C43A)
Uanis(N9) = Uanis(N9A)
Uanis(C45) = Uanis(C45A)
Uanis(C44) = Uanis(C44A)
Uanis(C40) = Uanis(C40A)
5. Others
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=
 Sof(N9A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=1-FVAR(1)
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(N9)=
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 O8(H8)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C36(H36), C37(H37), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53),
  C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C68(H68), C71(H71), C72(H72), C73(H73), C74(H74),
  C75(H75), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C40A(H40A),
 C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A)
6.c Fitted hexagon refined as free rotating group:
 C41(C42,C43,N9,C44,C45), C41A(C42A,C43A,N9A,C44A,C45A)
;
_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
Ho1 Ho 0.03900(2) 0.42044(2) 0.63189(2) 0.02997(4) Uani 1 1 d . . . . .
Ho2 Ho 0.09113(2) 0.55363(2) 0.53984(2) 0.02935(4) Uani 1 1 d . . . . .
O1 O -0.09118(11) 0.41924(10) 0.56334(10) 0.0336(4) Uani 1 1 d . . . . .
O2 O 0.01489(12) 0.54286(10) 0.60731(10) 0.0349(4) Uani 1 1 d . . . . .
O3 O 0.15186(11) 0.48200(11) 0.63158(9) 0.0349(4) Uani 1 1 d . . . . .
O4 O -0.00112(12) 0.32438(11) 0.67795(10) 0.0371(5) Uani 1 1 d . . . . .
O5 O 0.09437(12) 0.32013(10) 0.60309(10) 0.0370(5) Uani 1 1 d . . . . .
O6 O 0.07190(12) 0.67408(10) 0.55384(10) 0.0372(5) Uani 1 1 d . . . . .
O7 O 0.20866(12) 0.61002(11) 0.56288(10) 0.0386(5) Uani 1 1 d . . . . .
O8 O 0.03472(11) 0.43821(10) 0.52836(9) 0.0301(4) Uani 1 1 d . . . . .
H8 H 0.065830 0.401884 0.514202 0.036 Uiso 1 1 calc R . . . .
N1 N -0.18333(13) 0.52360(12) 0.49535(11) 0.0318(5) Uani 1 1 d . . . . .
N2 N -0.32883(14) 0.52971(15) 0.64240(13) 0.0406(6) Uani 1 1 d . . . . .
N3 N -0.4758(2) 0.64413(19) 0.7739(2) 0.0695(10) Uani 1 1 d . . . . .
N4 N -0.01943(15) 0.48601(14) 0.70463(12) 0.0378(6) Uani 1 1 d . . . . .
N5 N -0.18867(15) 0.68455(14) 0.70754(12) 0.0397(6) Uani 1 1 d . . . . .
N6 N -0.3959(2) 0.81403(19) 0.76673(19) 0.0658(9) Uani 1 1 d . . . . .
N7 N 0.14865(14) 0.41229(12) 0.73560(11) 0.0315(5) Uani 1 1 d . . . . .
N8 N 0.4194(2) 0.47252(18) 0.84222(17) 0.0647(9) Uani 1 1 d D . . . .
C1 C -0.22681(17) 0.57655(15) 0.46353(14) 0.0350(6) Uani 1 1 d . . . . .
H1 H -0.216446 0.594606 0.427412 0.042 Uiso 1 1 calc R . . . .
C2 C -0.28728(18) 0.60731(17) 0.48036(15) 0.0392(7) Uani 1 1 d . . . . .
H2 H -0.316800 0.645256 0.455995 0.047 Uiso 1 1 calc R . . . .
C3 C -0.30354(17) 0.58241(16) 0.53201(15) 0.0376(6) Uani 1 1 d . . . . .
H3 H -0.343880 0.603370 0.544271 0.045 Uiso 1 1 calc R . . . .
C4 C -0.25960(16) 0.52494(16) 0.56717(14) 0.0348(6) Uani 1 1 d . . . . .
C5 C -0.27290(16) 0.49501(17) 0.62116(15) 0.0376(6) Uani 1 1 d . . . . .
C6 C -0.23159(18) 0.43530(18) 0.64855(16) 0.0426(7) Uani 1 1 d . . . . .
H6 H -0.243395 0.412435 0.682230 0.051 Uiso 1 1 calc R . . . .
C7 C -0.17238(18) 0.40719(17) 0.62804(15) 0.0394(7) Uani 1 1 d . . . . .
H7 H -0.145562 0.365535 0.647813 0.047 Uiso 1 1 calc R . . . .
C8 C -0.15240(17) 0.43892(16) 0.57971(14) 0.0344(6) Uani 1 1 d . . . . .
C9 C -0.19930(16) 0.49704(15) 0.54701(14) 0.0329(6) Uani 1 1 d . . . . .
C10 C -0.31895(18) 0.53180(19) 0.70105(16) 0.0438(7) Uani 1 1 d . . . . .
H10 H -0.275305 0.508634 0.729420 0.053 Uiso 1 1 calc R . . . .
C11 C -0.3738(2) 0.56939(18) 0.72617(17) 0.0450(8) Uani 1 1 d . . . . .
C12 C -0.3539(3) 0.5860(2) 0.7890(2) 0.0617(10) Uani 1 1 d . . . . .
H12 H -0.305198 0.572036 0.817393 0.074 Uiso 1 1 calc R . . . .
C13 C -0.4063(3) 0.6235(3) 0.8103(2) 0.0740(13) Uani 1 1 d . . . . .
H13 H -0.391398 0.635258 0.853850 0.089 Uiso 1 1 calc R . . . .
C14 C -0.4939(2) 0.6270(2) 0.7128(2) 0.0662(11) Uani 1 1 d . . . . .
H14 H -0.543244 0.640955 0.685413 0.079 Uiso 1 1 calc R . . . .
C15 C -0.4459(2) 0.5906(2) 0.6868(2) 0.0549(9) Uani 1 1 d . . . . .
H15 H -0.461818 0.580139 0.643025 0.066 Uiso 1 1 calc R . . . .
C16 C -0.0339(2) 0.45955(19) 0.75473(16) 0.0466(8) Uani 1 1 d . . . . .
H16 H -0.011431 0.414856 0.771014 0.056 Uiso 1 1 calc R . . . .
C17 C -0.0804(2) 0.4939(2) 0.78483(16) 0.0503(9) Uani 1 1 d . . . . .
H17 H -0.088189 0.473266 0.821099 0.060 Uiso 1 1 calc R . . . .
C18 C -0.1146(2) 0.55748(19) 0.76142(15) 0.0436(7) Uani 1 1 d . . . . .
H18 H -0.146274 0.581535 0.781317 0.052 Uiso 1 1 calc R . . . .
C19 C -0.10238(18) 0.58718(16) 0.70751(14) 0.0370(6) Uani 1 1 d . . . . .
C20 C -0.14037(18) 0.65076(16) 0.67804(14) 0.0368(6) Uani 1 1 d . . . . .
C21 C -0.12590(17) 0.67465(15) 0.62483(14) 0.0363(6) Uani 1 1 d . . . . .
H21 H -0.151899 0.716182 0.604030 0.044 Uiso 1 1 calc R . . . .
C22 C -0.07407(17) 0.63964(15) 0.60042(14) 0.0351(6) Uani 1 1 d . . . . .
H22 H -0.064892 0.658840 0.564200 0.042 Uiso 1 1 calc R . . . .
C23 C -0.03571(17) 0.57779(15) 0.62747(14) 0.0334(6) Uani 1 1 d . . . . .
C24 C -0.05233(17) 0.55007(15) 0.68109(14) 0.0345(6) Uani 1 1 d . . . . .
C25 C -0.25175(18) 0.71330(16) 0.67488(15) 0.0396(7) Uani 1 1 d . . . . .
H25 H -0.267407 0.711478 0.630164 0.048 Uiso 1 1 calc R . . . .
C26 C -0.30080(18) 0.74973(16) 0.70697(16) 0.0421(7) Uani 1 1 d . . . . .
C27 C -0.2732(2) 0.76657(19) 0.77037(17) 0.0493(8) Uani 1 1 d . . . . .
H27 H -0.221357 0.755939 0.794627 0.059 Uiso 1 1 calc R . . . .
C28 C -0.3225(3) 0.7993(2) 0.7980(2) 0.0595(10) Uani 1 1 d . . . . .
H28 H -0.302830 0.811672 0.841365 0.071 Uiso 1 1 calc R . . . .
C29 C -0.4222(2) 0.7959(2) 0.7062(3) 0.0715(12) Uani 1 1 d . . . . .
H29 H -0.475068 0.804708 0.683909 0.086 Uiso 1 1 calc R . . . .
C30 C -0.3771(2) 0.7649(2) 0.6733(2) 0.0602(10) Uani 1 1 d . . . . .
H30 H -0.397894 0.754494 0.629575 0.072 Uiso 1 1 calc R . . . .
C31 C 0.14672(17) 0.37884(15) 0.78706(14) 0.0330(6) Uani 1 1 d . . . . .
H31 H 0.101913 0.351884 0.785035 0.040 Uiso 1 1 calc R . . . .
C32 C 0.20735(19) 0.38095(17) 0.84466(15) 0.0422(7) Uani 1 1 d . . . . .
H32 H 0.201398 0.359521 0.881288 0.051 Uiso 1 1 calc R . . . .
C33 C 0.2750(2) 0.4142(2) 0.84736(17) 0.0512(9) Uani 1 1 d . . . . .
H33 H 0.317393 0.414256 0.885395 0.061 Uiso 1 1 calc R . . . .
C34 C 0.2813(2) 0.44870(18) 0.79264(16) 0.0438(7) Uani 1 1 d . . . . .
C35 C 0.3512(2) 0.4791(2) 0.78931(18) 0.0531(9) Uani 1 1 d . . . . .
C36 C 0.3494(2) 0.5138(2) 0.73457(18) 0.0540(9) Uani 1 1 d . . . . .
H36 H 0.394969 0.537139 0.733046 0.065 Uiso 1 1 calc R . . . .
C37 C 0.28373(17) 0.51620(16) 0.68119(15) 0.0379(6) Uani 1 1 d . . . . .
H37 H 0.285819 0.540700 0.644605 0.045 Uiso 1 1 calc R . . . .
C38 C 0.21528(16) 0.48326(14) 0.68082(13) 0.0312(6) Uani 1 1 d . . . . .
C39 C 0.21489(17) 0.44819(14) 0.73782(14) 0.0320(6) Uani 1 1 d . . . . .
C46 C -0.0719(2) 0.2419(3) 0.74713(17) 0.0655(12) Uani 1 1 d . . . . .
H46 H -0.054407 0.288470 0.762205 0.079 Uiso 1 1 calc R . . . .
C47 C -0.1165(3) 0.2029(3) 0.7762(2) 0.0879(18) Uani 1 1 d . . . . .
H47 H -0.129028 0.223455 0.810516 0.105 Uiso 1 1 calc R . . . .
C48 C -0.1418(3) 0.1372(3) 0.7563(3) 0.095(2) Uani 1 1 d . . . . .
H48 H -0.172083 0.111108 0.776237 0.114 Uiso 1 1 calc R . . . .
C49 C -0.1236(3) 0.1084(3) 0.7074(4) 0.128(3) Uani 1 1 d . . . . .
H49 H -0.141323 0.061699 0.693066 0.153 Uiso 1 1 calc R . . . .
C50 C -0.0793(3) 0.1464(2) 0.6780(4) 0.107(2) Uani 1 1 d . . . . .
H50 H -0.066859 0.125341 0.643874 0.128 Uiso 1 1 calc R . . . .
C51 C -0.05318(19) 0.21474(19) 0.6982(2) 0.0518(9) Uani 1 1 d . . . . .
C52 C -0.00488(17) 0.25723(17) 0.66783(16) 0.0402(7) Uani 1 1 d . . . . .
C53 C 0.03376(19) 0.22107(17) 0.63227(17) 0.0452(8) Uani 1 1 d . . . . .
H53 H 0.025050 0.171032 0.626432 0.054 Uiso 1 1 calc R . . . .
C54 C 0.08413(17) 0.25271(15) 0.60466(14) 0.0351(6) Uani 1 1 d . . . . .
C55 C 0.13194(17) 0.20671(15) 0.57656(14) 0.0357(6) Uani 1 1 d . . . . .
C56 C 0.1362(2) 0.13242(17) 0.58286(16) 0.0432(7) Uani 1 1 d . . . . .
H56 H 0.105884 0.108578 0.604134 0.052 Uiso 1 1 calc R . . . .
C57 C 0.1842(2) 0.09298(17) 0.55846(17) 0.0496(8) Uani 1 1 d . . . . .
H57 H 0.186437 0.042394 0.563196 0.059 Uiso 1 1 calc R . . . .
C58 C 0.2289(2) 0.12650(18) 0.52725(17) 0.0461(8) Uani 1 1 d . . . . .
H58 H 0.262414 0.099288 0.511226 0.055 Uiso 1 1 calc R . . . .
C59 C 0.2244(2) 0.19999(17) 0.51966(17) 0.0459(8) Uani 1 1 d . . . . .
H59 H 0.254539 0.223602 0.498108 0.055 Uiso 1 1 calc R . . . .
C60 C 0.17568(19) 0.23913(17) 0.54358(16) 0.0436(7) Uani 1 1 d . . . . .
H60 H 0.172110 0.289478 0.537267 0.052 Uiso 1 1 calc R . . . .
C61 C 0.01105(19) 0.80049(17) 0.58420(15) 0.0413(7) Uani 1 1 d . . . . .
H61 H -0.002699 0.756876 0.599665 0.050 Uiso 1 1 calc R . . . .
C62 C -0.0268(2) 0.86294(18) 0.59007(16) 0.0456(7) Uani 1 1 d . . . . .
H62 H -0.066289 0.861806 0.609117 0.055 Uiso 1 1 calc R . . . .
C63 C -0.0072(2) 0.92674(18) 0.56835(17) 0.0467(8) Uani 1 1 d . . . . .
H63 H -0.032822 0.969790 0.572525 0.056 Uiso 1 1 calc R . . . .
C64 C 0.0500(2) 0.92746(18) 0.54048(19) 0.0507(9) Uani 1 1 d . . . . .
H64 H 0.063590 0.971440 0.525511 0.061 Uiso 1 1 calc R . . . .
C65 C 0.08821(19) 0.86478(17) 0.53386(17) 0.0447(8) Uani 1 1 d . . . . .
H65 H 0.127243 0.866101 0.514300 0.054 Uiso 1 1 calc R . . . .
C66 C 0.06874(18) 0.80022(15) 0.55613(14) 0.0366(6) Uani 1 1 d . . . . .
C67 C 0.10851(18) 0.73117(15) 0.55208(14) 0.0366(6) Uani 1 1 d . . . . .
C68 C 0.18455(19) 0.73338(16) 0.55008(17) 0.0447(8) Uani 1 1 d . . . . .
H68 H 0.205315 0.778534 0.544391 0.054 Uiso 1 1 calc R . . . .
C69 C 0.23113(17) 0.67305(15) 0.55596(15) 0.0381(7) Uani 1 1 d . . . . .
C70 C 0.31170(17) 0.67958(17) 0.55253(16) 0.0418(7) Uani 1 1 d . . . . .
C71 C 0.3513(2) 0.74437(19) 0.5594(2) 0.0568(10) Uani 1 1 d . . . . .
H71 H 0.328429 0.786746 0.568842 0.068 Uiso 1 1 calc R . . . .
C72 C 0.4238(2) 0.7473(2) 0.5526(2) 0.0647(11) Uani 1 1 d . . . . .
H72 H 0.450806 0.791541 0.558168 0.078 Uiso 1 1 calc R . . . .
C73 C 0.4569(2) 0.6872(2) 0.5380(2) 0.0613(10) Uani 1 1 d . . . . .
H73 H 0.506022 0.690036 0.532079 0.074 Uiso 1 1 calc R . . . .
C74 C 0.41914(19) 0.6223(2) 0.53195(19) 0.0556(9) Uani 1 1 d . . . . .
H74 H 0.442364 0.580303 0.522166 0.067 Uiso 1 1 calc R . . . .
C75 C 0.34699(18) 0.61844(18) 0.54016(17) 0.0463(8) Uani 1 1 d . . . . .
H75 H 0.321777 0.573475 0.537253 0.056 Uiso 1 1 calc R . . . .
C40 C 0.4824(3) 0.4579(4) 0.8291(3) 0.0652(18) Uani 0.737(9) 1 d D . P A 1
H40 H 0.478454 0.450493 0.786253 0.078 Uiso 0.737(9) 1 calc R . P A 1
C41 C 0.56000(18) 0.4520(3) 0.8775(2) 0.0683(18) Uani 0.737(9) 1 d D U P A 1
C42 C 0.5700(3) 0.4653(4) 0.9406(3) 0.096(2) Uani 0.737(9) 1 d DG U P A 1
H42 H 0.526929 0.478224 0.953356 0.116 Uiso 0.737(9) 1 calc R . P A 1
C43 C 0.6429(3) 0.4596(4) 0.9852(2) 0.107(3) Uani 0.737(9) 1 d G U P A 1
H43 H 0.649713 0.468641 1.028388 0.128 Uiso 0.737(9) 1 calc R . P A 1
N9 N 0.7059(2) 0.4407(3) 0.9666(3) 0.107(3) Uani 0.737(9) 1 d G U P A 1
C44 C 0.69592(19) 0.4274(3) 0.9034(3) 0.087(2) Uani 0.737(9) 1 d G U P A 1
H44 H 0.738955 0.414467 0.890697 0.104 Uiso 0.737(9) 1 calc R . P A 1
C45 C 0.6230(2) 0.4331(3) 0.8588(3) 0.074(2) Uani 0.737(9) 1 d DG U P A 1
H45 H 0.616171 0.424050 0.815664 0.089 Uiso 0.737(9) 1 calc R . P A 1
C40A C 0.4881(6) 0.4712(14) 0.8394(8) 0.0652(18) Uani 0.263(9) 1 d D . P A 2
H40A H 0.495240 0.474831 0.799342 0.078 Uiso 0.263(9) 1 calc R . P A 2
C41A C 0.5572(4) 0.4642(9) 0.8964(7) 0.0683(18) Uani 0.263(9) 1 d D U P A 2
C42A C 0.5519(7) 0.4768(11) 0.9560(7) 0.096(2) Uani 0.263(9) 1 d DG U P A 2
H42A H 0.503833 0.489899 0.960643 0.116 Uiso 0.263(9) 1 calc R . P A 2
C43A C 0.6170(10) 0.4701(11) 1.0089(7) 0.107(3) Uani 0.263(9) 1 d G U P A 2
H43A H 0.613445 0.478612 1.049703 0.128 Uiso 0.263(9) 1 calc R . P A 2
N9A N 0.6874(8) 0.4508(9) 1.0022(8) 0.107(3) Uani 0.263(9) 1 d G U P A 2
C44A C 0.6927(5) 0.4383(9) 0.9425(9) 0.087(2) Uani 0.263(9) 1 d G U P A 2
H44A H 0.740807 0.425184 0.937922 0.104 Uiso 0.263(9) 1 calc R . P A 2
C45A C 0.6276(5) 0.4450(9) 0.8896(8) 0.074(2) Uani 0.263(9) 1 d DG U P A 2
H45A H 0.631196 0.436471 0.848862 0.089 Uiso 0.263(9) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 Ho2 3.5507(3) . ?
Ho1 Ho2 3.8501(4) 3_566 ?
Ho1 O1 2.383(2) . ?
Ho1 O2 2.3599(19) . ?
Ho1 O3 2.3639(19) . ?
Ho1 O4 2.3035(19) . ?
Ho1 O5 2.317(2) . ?
Ho1 O8 2.3192(19) . ?
Ho1 N4 2.532(2) . ?
Ho1 N7 2.540(2) . ?
Ho2 Ho2 3.8059(4) 3_566 ?
Ho2 O1 2.367(2) 3_566 ?
Ho2 O2 2.3703(19) . ?
Ho2 O3 2.4045(19) . ?
Ho2 O6 2.314(2) . ?
Ho2 O7 2.298(2) . ?
Ho2 O8 2.3675(18) . ?
Ho2 O8 2.323(2) 3_566 ?
Ho2 N1 2.529(2) 3_566 ?
O1 C8 1.336(3) . ?
O2 C23 1.324(3) . ?
O3 C38 1.320(3) . ?
O4 C52 1.272(4) . ?
O5 C54 1.275(3) . ?
O6 C67 1.266(3) . ?
O7 C69 1.272(3) . ?
O8 H8 1.0000 . ?
N1 C1 1.325(4) . ?
N1 C9 1.374(3) . ?
N2 C5 1.416(4) . ?
N2 C10 1.268(4) . ?
N3 C13 1.328(6) . ?
N3 C14 1.341(6) . ?
N4 C16 1.328(4) . ?
N4 C24 1.367(4) . ?
N5 C20 1.410(4) . ?
N5 C25 1.270(4) . ?
N6 C28 1.328(5) . ?
N6 C29 1.328(6) . ?
N7 C31 1.322(4) . ?
N7 C39 1.371(4) . ?
N8 C35 1.423(5) . ?
N8 C40 1.305(7) . ?
N8 C40A 1.277(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.401(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(4) . ?
C4 C5 1.422(4) . ?
C4 C9 1.418(4) . ?
C5 C6 1.376(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(4) . ?
C8 C9 1.431(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.475(5) . ?
C11 C12 1.371(5) . ?
C11 C15 1.388(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.377(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.399(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.410(4) . ?
C19 C20 1.426(4) . ?
C19 C24 1.419(4) . ?
C20 C21 1.375(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 C24 1.427(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.482(4) . ?
C26 C27 1.382(5) . ?
C26 C30 1.385(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.396(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.406(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.421(5) . ?
C34 C35 1.423(5) . ?
C34 C39 1.423(4) . ?
C35 C36 1.378(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.398(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(4) . ?
C38 C39 1.437(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.401(5) . ?
C46 C51 1.348(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.336(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.354(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.392(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(6) . ?
C51 C52 1.502(4) . ?
C52 C53 1.396(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.395(4) . ?
C54 C55 1.500(4) . ?
C55 C56 1.394(4) . ?
C55 C60 1.390(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.385(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(4) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.383(5) . ?
C61 C66 1.390(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.377(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.379(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.395(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.394(4) . ?
C66 C67 1.497(4) . ?
C67 C68 1.406(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.393(4) . ?
C69 C70 1.504(4) . ?
C70 C71 1.393(4) . ?
C70 C75 1.383(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.383(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.363(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.381(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.391(5) . ?
C75 H75 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.487(5) . ?
C41 C42 1.3900 . ?
C41 C45 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 N9 1.3900 . ?
N9 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.486(7) . ?
C41A C42A 1.3900 . ?
C41A C45A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A N9A 1.3900 . ?
N9A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9500 . ?

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
Ho2 Ho1 Ho2 61.738(7) . 3_566 ?
O1 Ho1 Ho2 91.77(4) . . ?
O1 Ho1 Ho2 35.70(5) . 3_566 ?
O1 Ho1 N4 83.05(8) . . ?
O1 Ho1 N7 157.07(7) . . ?
O2 Ho1 Ho2 41.47(5) . . ?
O2 Ho1 Ho2 68.63(5) . 3_566 ?
O2 Ho1 O1 77.62(7) . . ?
O2 Ho1 O3 68.04(7) . . ?
O2 Ho1 N4 66.16(7) . . ?
O2 Ho1 N7 107.76(7) . . ?
O3 Ho1 Ho2 101.31(5) . 3_566 ?
O3 Ho1 Ho2 42.31(5) . . ?
O3 Ho1 O1 134.02(6) . . ?
O3 Ho1 N4 108.39(8) . . ?
O3 Ho1 N7 66.31(7) . . ?
O4 Ho1 Ho2 171.49(5) . . ?
O4 Ho1 Ho2 111.23(5) . 3_566 ?
O4 Ho1 O1 83.43(7) . . ?
O4 Ho1 O2 142.80(7) . . ?
O4 Ho1 O3 141.60(7) . . ?
O4 Ho1 O5 74.06(7) . . ?
O4 Ho1 O8 130.23(7) . . ?
O4 Ho1 N4 80.08(8) . . ?
O4 Ho1 N7 79.34(7) . . ?
O5 Ho1 Ho2 100.49(5) . . ?
O5 Ho1 Ho2 90.50(5) . 3_566 ?
O5 Ho1 O1 104.37(7) . . ?
O5 Ho1 O2 141.62(7) . . ?
O5 Ho1 O3 86.14(7) . . ?
O5 Ho1 O8 73.44(7) . . ?
O5 Ho1 N4 151.91(7) . . ?
O5 Ho1 N7 85.36(7) . . ?
O8 Ho1 Ho2 41.26(5) . . ?
O8 Ho1 Ho2 34.00(5) . 3_566 ?
O8 Ho1 O1 69.55(7) . . ?
O8 Ho1 O2 71.59(7) . . ?
O8 Ho1 O3 71.15(7) . . ?
O8 Ho1 N4 133.50(7) . . ?
O8 Ho1 N7 133.37(7) . . ?
N4 Ho1 Ho2 109.22(6) . 3_566 ?
N4 Ho1 Ho2 106.39(6) . . ?
N4 Ho1 N7 79.19(8) . . ?
N7 Ho1 Ho2 107.04(5) . . ?
N7 Ho1 Ho2 167.14(5) . 3_566 ?
Ho1 Ho2 Ho1 118.261(7) . 3_566 ?
Ho1 Ho2 Ho2 63.002(7) . 3_566 ?
Ho2 Ho2 Ho1 55.259(5) 3_566 3_566 ?
O1 Ho2 Ho1 143.27(5) 3_566 . ?
O1 Ho2 Ho1 35.98(5) 3_566 3_566 ?
O1 Ho2 Ho2 85.94(5) 3_566 3_566 ?
O1 Ho2 O2 145.63(7) 3_566 . ?
O1 Ho2 O3 144.01(7) 3_566 . ?
O1 Ho2 O8 103.03(7) 3_566 . ?
O1 Ho2 N1 66.96(7) 3_566 3_566 ?
O2 Ho2 Ho1 41.24(5) . . ?
O2 Ho2 Ho1 110.28(5) . 3_566 ?
O2 Ho2 Ho2 69.46(5) . 3_566 ?
O2 Ho2 O3 67.21(7) . . ?
O2 Ho2 N1 137.51(7) . 3_566 ?
O3 Ho2 Ho1 153.12(5) . 3_566 ?
O3 Ho2 Ho1 41.44(5) . . ?
O3 Ho2 Ho2 101.71(5) . 3_566 ?
O3 Ho2 N1 77.17(7) . 3_566 ?
O6 Ho2 Ho1 121.44(5) . . ?
O6 Ho2 Ho1 86.62(5) . 3_566 ?
O6 Ho2 Ho2 115.28(5) . 3_566 ?
O6 Ho2 O1 88.39(7) . 3_566 ?
O6 Ho2 O2 81.37(7) . . ?
O6 Ho2 O3 118.27(7) . . ?
O6 Ho2 O8 145.09(7) . . ?
O6 Ho2 O8 82.17(7) . 3_566 ?
O6 Ho2 N1 137.92(7) . 3_566 ?
O7 Ho2 Ho1 126.61(5) . . ?
O7 Ho2 Ho1 113.60(5) . 3_566 ?
O7 Ho2 Ho2 164.02(6) . 3_566 ?
O7 Ho2 O1 80.10(7) . 3_566 ?
O7 Ho2 O2 126.46(8) . . ?
O7 Ho2 O3 85.46(7) . . ?
O7 Ho2 O6 72.29(7) . . ?
O7 Ho2 O8 141.71(7) . . ?
O7 Ho2 O8 140.82(7) . 3_566 ?
O7 Ho2 N1 70.29(8) . 3_566 ?
O8 Ho2 Ho1 91.96(4) 3_566 . ?
O8 Ho2 Ho1 84.15(5) . 3_566 ?
O8 Ho2 Ho1 40.24(5) . . ?
O8 Ho2 Ho1 33.93(5) 3_566 3_566 ?
O8 Ho2 Ho2 35.38(5) . 3_566 ?
O8 Ho2 Ho2 36.16(4) 3_566 3_566 ?
O8 Ho2 O1 69.77(7) 3_566 3_566 ?
O8 Ho2 O2 70.57(7) . . ?
O8 Ho2 O2 76.35(7) 3_566 . ?
O8 Ho2 O3 69.63(7) . . ?
O8 Ho2 O3 133.40(6) 3_566 . ?
O8 Ho2 O8 71.54(7) 3_566 . ?
O8 Ho2 N1 116.81(7) 3_566 3_566 ?
O8 Ho2 N1 75.97(7) . 3_566 ?
N1 Ho2 Ho1 91.16(5) 3_566 3_566 ?
N1 Ho2 Ho1 96.40(5) 3_566 . ?
N1 Ho2 Ho2 97.15(5) 3_566 3_566 ?
Ho2 O1 Ho1 108.31(7) 3_566 . ?
C8 O1 Ho1 124.88(18) . . ?
C8 O1 Ho2 118.15(17) . 3_566 ?
Ho1 O2 Ho2 97.29(7) . . ?
C23 O2 Ho1 119.76(17) . . ?
C23 O2 Ho2 142.54(17) . . ?
Ho1 O3 Ho2 96.25(7) . . ?
C38 O3 Ho1 122.69(16) . . ?
C38 O3 Ho2 138.21(17) . . ?
C52 O4 Ho1 134.0(2) . . ?
C54 O5 Ho1 135.20(19) . . ?
C67 O6 Ho2 135.20(19) . . ?
C69 O7 Ho2 135.37(19) . . ?
Ho1 O8 Ho2 98.50(7) . . ?
Ho1 O8 Ho2 112.07(8) . 3_566 ?
Ho1 O8 H8 112.3 . . ?
Ho2 O8 Ho2 108.46(7) 3_566 . ?
Ho2 O8 H8 112.3 . . ?
Ho2 O8 H8 112.3 3_566 . ?
C1 N1 Ho2 127.09(19) . 3_566 ?
C1 N1 C9 118.0(2) . . ?
C9 N1 Ho2 113.56(17) . 3_566 ?
C10 N2 C5 119.0(3) . . ?
C13 N3 C14 115.6(4) . . ?
C16 N4 Ho1 127.1(2) . . ?
C16 N4 C24 118.0(3) . . ?
C24 N4 Ho1 113.54(18) . . ?
C25 N5 C20 120.6(3) . . ?
C28 N6 C29 117.3(3) . . ?
C31 N7 Ho1 126.30(19) . . ?
C31 N7 C39 118.0(3) . . ?
C39 N7 Ho1 115.64(18) . . ?
C40 N8 C35 115.5(4) . . ?
C40A N8 C35 124.9(8) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(3) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 123.3(3) . . ?
C9 C4 C3 117.4(3) . . ?
C9 C4 C5 119.3(3) . . ?
N2 C5 C4 116.4(3) . . ?
C6 C5 N2 125.0(3) . . ?
C6 C5 C4 118.6(3) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
O1 C8 C7 123.5(3) . . ?
O1 C8 C9 119.0(2) . . ?
C7 C8 C9 117.4(3) . . ?
N1 C9 C4 122.2(3) . . ?
N1 C9 C8 116.8(2) . . ?
C4 C9 C8 121.0(3) . . ?
N2 C10 H10 119.3 . . ?
N2 C10 C11 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 C15 118.2(4) . . ?
C15 C11 C10 121.1(3) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(4) . . ?
C13 C12 H12 120.6 . . ?
N3 C13 C12 124.4(4) . . ?
N3 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
N3 C14 H14 117.7 . . ?
N3 C14 C15 124.6(4) . . ?
C15 C14 H14 117.7 . . ?
C11 C15 H15 120.8 . . ?
C14 C15 C11 118.5(4) . . ?
C14 C15 H15 120.8 . . ?
N4 C16 H16 118.2 . . ?
N4 C16 C17 123.6(3) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 122.5(3) . . ?
C18 C19 C24 117.7(3) . . ?
C24 C19 C20 119.8(3) . . ?
N5 C20 C19 116.2(3) . . ?
C21 C20 N5 125.7(3) . . ?
C21 C20 C19 118.1(3) . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.0(3) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
O2 C23 C22 124.9(3) . . ?
O2 C23 C24 118.0(2) . . ?
C22 C23 C24 117.1(3) . . ?
N4 C24 C19 122.0(3) . . ?
N4 C24 C23 117.1(3) . . ?
C19 C24 C23 120.9(3) . . ?
N5 C25 H25 120.2 . . ?
N5 C25 C26 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 C30 119.0(3) . . ?
C30 C26 C25 119.3(3) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(4) . . ?
C28 C27 H27 120.6 . . ?
N6 C28 C27 123.1(4) . . ?
N6 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
N6 C29 H29 117.9 . . ?
N6 C29 C30 124.3(4) . . ?
C30 C29 H29 117.9 . . ?
C26 C30 C29 117.3(4) . . ?
C26 C30 H30 121.4 . . ?
C29 C30 H30 121.4 . . ?
N7 C31 H31 118.2 . . ?
N7 C31 C32 123.6(3) . . ?
C32 C31 H31 118.2 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.3(3) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C35 123.2(3) . . ?
C33 C34 C39 117.3(3) . . ?
C39 C34 C35 119.3(3) . . ?
C34 C35 N8 118.9(3) . . ?
C36 C35 N8 123.1(3) . . ?
C36 C35 C34 118.0(3) . . ?
C35 C36 H36 118.5 . . ?
C35 C36 C37 123.0(3) . . ?
C37 C36 H36 118.5 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
O3 C38 C37 124.1(3) . . ?
O3 C38 C39 118.8(2) . . ?
C37 C38 C39 117.2(3) . . ?
N7 C39 C34 122.2(3) . . ?
N7 C39 C38 116.5(3) . . ?
C34 C39 C38 121.2(3) . . ?
C47 C46 H46 119.3 . . ?
C51 C46 H46 119.3 . . ?
C51 C46 C47 121.3(5) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.9(5) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.1(4) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.8(6) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(6) . . ?
C51 C50 H50 119.8 . . ?
C46 C51 C50 117.5(4) . . ?
C46 C51 C52 120.6(4) . . ?
C50 C51 C52 122.0(4) . . ?
O4 C52 C51 116.5(3) . . ?
O4 C52 C53 124.7(3) . . ?
C53 C52 C51 118.8(3) . . ?
C52 C53 H53 117.5 . . ?
C54 C53 C52 125.1(3) . . ?
C54 C53 H53 117.5 . . ?
O5 C54 C53 123.7(3) . . ?
O5 C54 C55 116.3(3) . . ?
C53 C54 C55 120.0(3) . . ?
C56 C55 C54 123.3(3) . . ?
C60 C55 C54 119.0(3) . . ?
C60 C55 C56 117.7(3) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.8(3) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.7(3) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.3(3) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C55 C60 H60 119.1 . . ?
C59 C60 C55 121.8(3) . . ?
C59 C60 H60 119.1 . . ?
C62 C61 H61 119.3 . . ?
C62 C61 C66 121.4(3) . . ?
C66 C61 H61 119.3 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.1(3) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 120.4 . . ?
C62 C63 C64 119.3(3) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.2(3) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 120.2 . . ?
C66 C65 C64 119.6(3) . . ?
C66 C65 H65 120.2 . . ?
C61 C66 C65 118.4(3) . . ?
C61 C66 C67 119.0(3) . . ?
C65 C66 C67 122.6(3) . . ?
O6 C67 C66 116.8(3) . . ?
O6 C67 C68 124.3(3) . . ?
C68 C67 C66 118.8(3) . . ?
C67 C68 H68 118.2 . . ?
C69 C68 C67 123.6(3) . . ?
C69 C68 H68 118.2 . . ?
O7 C69 C68 123.3(3) . . ?
O7 C69 C70 116.2(3) . . ?
C68 C69 C70 120.6(3) . . ?
C71 C70 C69 123.2(3) . . ?
C75 C70 C69 118.1(3) . . ?
C75 C70 C71 118.7(3) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.3(4) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.6(3) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0(3) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.1 . . ?
C73 C74 C75 119.9(4) . . ?
C75 C74 H74 120.1 . . ?
C70 C75 C74 120.5(3) . . ?
C70 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
N8 C40 H40 118.1 . . ?
N8 C40 C41 123.8(5) . . ?
C41 C40 H40 118.1 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 C45 120.0 . . ?
C45 C41 C40 119.3(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 N9 120.0 . . ?
N9 C43 H43 120.0 . . ?
C43 N9 C44 120.0 . . ?
N9 C44 H44 120.0 . . ?
C45 C44 N9 120.0 . . ?
C45 C44 H44 120.0 . . ?
C41 C45 H45 120.0 . . ?
C44 C45 C41 120.0 . . ?
C44 C45 H45 120.0 . . ?
N8 C40A H40A 118.7 . . ?
N8 C40A C41A 122.5(10) . . ?
C41A C40A H40A 118.7 . . ?
C42A C41A C40A 120.6(4) . . ?
C42A C41A C45A 120.0 . . ?
C45A C41A C40A 119.4(4) . . ?
C41A C42A H42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
N9A C43A C42A 120.0 . . ?
N9A C43A H43A 120.0 . . ?
C43A N9A C44A 120.0 . . ?
N9A C44A H44A 120.0 . . ?
C45A C44A N9A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C41A C45A H45A 120.0 . . ?
C44A C45A C41A 120.0 . . ?
C44A C45A H45A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O1 C8 C7 -58.6(4) . . . . ?
Ho1 O1 C8 C9 119.7(3) . . . . ?
Ho1 O2 C23 C22 -157.1(2) . . . . ?
Ho1 O2 C23 C24 22.9(4) . . . . ?
Ho1 O3 C38 C37 176.9(2) . . . . ?
Ho1 O3 C38 C39 -2.5(3) . . . . ?
Ho1 O4 C52 C51 -165.1(2) . . . . ?
Ho1 O4 C52 C53 16.5(5) . . . . ?
Ho1 O5 C54 C53 -5.6(5) . . . . ?
Ho1 O5 C54 C55 176.46(18) . . . . ?
Ho1 N4 C16 C17 -166.2(3) . . . . ?
Ho1 N4 C24 C19 165.9(2) . . . . ?
Ho1 N4 C24 C23 -12.7(3) . . . . ?
Ho1 N7 C31 C32 -174.8(2) . . . . ?
Ho1 N7 C39 C34 179.9(2) . . . . ?
Ho1 N7 C39 C38 -2.5(3) . . . . ?
Ho2 O1 C8 C7 157.5(3) 3_566 . . . ?
Ho2 O1 C8 C9 -24.1(3) 3_566 . . . ?
Ho2 O2 C23 C22 13.4(5) . . . . ?
Ho2 O2 C23 C24 -166.6(2) . . . . ?
Ho2 O3 C38 C37 -27.3(4) . . . . ?
Ho2 O3 C38 C39 153.2(2) . . . . ?
Ho2 O6 C67 C66 172.31(19) . . . . ?
Ho2 O6 C67 C68 -11.3(5) . . . . ?
Ho2 O7 C69 C68 23.2(5) . . . . ?
Ho2 O7 C69 C70 -155.2(2) . . . . ?
Ho2 N1 C1 C2 166.8(2) 3_566 . . . ?
Ho2 N1 C9 C4 -168.5(2) 3_566 . . . ?
Ho2 N1 C9 C8 11.0(3) 3_566 . . . ?
O1 C8 C9 N1 7.5(4) . . . . ?
O1 C8 C9 C4 -173.0(3) . . . . ?
O2 C23 C24 N4 -5.2(4) . . . . ?
O2 C23 C24 C19 176.1(3) . . . . ?
O3 C38 C39 N7 3.3(4) . . . . ?
O3 C38 C39 C34 -179.1(3) . . . . ?
O4 C52 C53 C54 2.5(5) . . . . ?
O5 C54 C55 C56 170.1(3) . . . . ?
O5 C54 C55 C60 -8.5(4) . . . . ?
O6 C67 C68 C69 -6.5(6) . . . . ?
O7 C69 C70 C71 -164.9(3) . . . . ?
O7 C69 C70 C75 16.9(5) . . . . ?
N1 C1 C2 C3 0.0(5) . . . . ?
N2 C5 C6 C7 -174.6(3) . . . . ?
N2 C10 C11 C12 -164.4(4) . . . . ?
N2 C10 C11 C15 13.9(5) . . . . ?
N3 C14 C15 C11 0.3(6) . . . . ?
N4 C16 C17 C18 1.3(6) . . . . ?
N5 C20 C21 C22 176.8(3) . . . . ?
N5 C25 C26 C27 13.7(5) . . . . ?
N5 C25 C26 C30 -163.7(3) . . . . ?
N6 C29 C30 C26 2.5(7) . . . . ?
N7 C31 C32 C33 -5.6(5) . . . . ?
N8 C35 C36 C37 175.7(4) . . . . ?
N8 C40 C41 C42 -2.8(6) . . . . ?
N8 C40 C41 C45 177.2(6) . . . . ?
N8 C40A C41A C42A -16.3(19) . . . . ?
N8 C40A C41A C45A 163.7(19) . . . . ?
C1 N1 C9 C4 -0.7(4) . . . . ?
C1 N1 C9 C8 178.8(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C3 C4 C5 -179.3(3) . . . . ?
C2 C3 C4 C9 1.2(5) . . . . ?
C3 C4 C5 N2 -5.5(5) . . . . ?
C3 C4 C5 C6 174.3(3) . . . . ?
C3 C4 C9 N1 -0.3(4) . . . . ?
C3 C4 C9 C8 -179.8(3) . . . . ?
C4 C5 C6 C7 5.6(5) . . . . ?
C5 N2 C10 C11 177.8(3) . . . . ?
C5 C4 C9 N1 -179.9(3) . . . . ?
C5 C4 C9 C8 0.7(4) . . . . ?
C5 C6 C7 C8 0.7(5) . . . . ?
C6 C7 C8 O1 172.2(3) . . . . ?
C6 C7 C8 C9 -6.2(5) . . . . ?
C7 C8 C9 N1 -174.0(3) . . . . ?
C7 C8 C9 C4 5.5(4) . . . . ?
C9 N1 C1 C2 0.9(4) . . . . ?
C9 C4 C5 N2 174.1(3) . . . . ?
C9 C4 C5 C6 -6.2(5) . . . . ?
C10 N2 C5 C4 -145.7(3) . . . . ?
C10 N2 C5 C6 34.6(5) . . . . ?
C10 C11 C12 C13 177.9(4) . . . . ?
C10 C11 C15 C14 -178.5(3) . . . . ?
C11 C12 C13 N3 0.9(7) . . . . ?
C12 C11 C15 C14 -0.1(5) . . . . ?
C13 N3 C14 C15 0.0(6) . . . . ?
C14 N3 C13 C12 -0.7(7) . . . . ?
C15 C11 C12 C13 -0.5(6) . . . . ?
C16 N4 C24 C19 -1.8(5) . . . . ?
C16 N4 C24 C23 179.6(3) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 175.6(3) . . . . ?
C17 C18 C19 C24 -2.1(5) . . . . ?
C18 C19 C20 N5 2.7(5) . . . . ?
C18 C19 C20 C21 -178.6(3) . . . . ?
C18 C19 C24 N4 3.0(5) . . . . ?
C18 C19 C24 C23 -178.4(3) . . . . ?
C19 C20 C21 C22 -1.7(5) . . . . ?
C20 N5 C25 C26 -178.8(3) . . . . ?
C20 C19 C24 N4 -174.7(3) . . . . ?
C20 C19 C24 C23 3.8(5) . . . . ?
C20 C21 C22 C23 1.7(5) . . . . ?
C21 C22 C23 O2 -178.8(3) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 N4 174.8(3) . . . . ?
C22 C23 C24 C19 -3.8(4) . . . . ?
C24 N4 C16 C17 -0.5(5) . . . . ?
C24 C19 C20 N5 -179.6(3) . . . . ?
C24 C19 C20 C21 -1.0(5) . . . . ?
C25 N5 C20 C19 -142.4(3) . . . . ?
C25 N5 C20 C21 39.1(5) . . . . ?
C25 C26 C27 C28 -178.6(3) . . . . ?
C25 C26 C30 C29 176.9(4) . . . . ?
C26 C27 C28 N6 1.4(6) . . . . ?
C27 C26 C30 C29 -0.7(6) . . . . ?
C28 N6 C29 C30 -2.3(7) . . . . ?
C29 N6 C28 C27 0.3(6) . . . . ?
C30 C26 C27 C28 -1.1(5) . . . . ?
C31 N7 C39 C34 1.7(4) . . . . ?
C31 N7 C39 C38 179.3(2) . . . . ?
C31 C32 C33 C34 2.9(5) . . . . ?
C32 C33 C34 C35 -174.3(4) . . . . ?
C32 C33 C34 C39 1.6(5) . . . . ?
C33 C34 C35 N8 2.5(6) . . . . ?
C33 C34 C35 C36 -177.3(4) . . . . ?
C33 C34 C39 N7 -4.1(5) . . . . ?
C33 C34 C39 C38 178.4(3) . . . . ?
C34 C35 C36 C37 -4.4(6) . . . . ?
C35 N8 C40 C41 177.2(3) . . . . ?
C35 N8 C40A C41A 180.0(6) . . . . ?
C35 C34 C39 N7 172.0(3) . . . . ?
C35 C34 C39 C38 -5.5(5) . . . . ?
C35 C36 C37 C38 0.3(6) . . . . ?
C36 C37 C38 O3 -178.2(3) . . . . ?
C36 C37 C38 C39 1.2(4) . . . . ?
C37 C38 C39 N7 -176.2(3) . . . . ?
C37 C38 C39 C34 1.4(4) . . . . ?
C39 N7 C31 C32 3.2(4) . . . . ?
C39 C34 C35 N8 -173.3(3) . . . . ?
C39 C34 C35 C36 6.8(5) . . . . ?
C46 C47 C48 C49 0.1(8) . . . . ?
C46 C51 C52 O4 -18.8(5) . . . . ?
C46 C51 C52 C53 159.7(3) . . . . ?
C47 C46 C51 C50 -0.5(6) . . . . ?
C47 C46 C51 C52 -179.7(4) . . . . ?
C47 C48 C49 C50 -0.1(10) . . . . ?
C48 C49 C50 C51 -0.3(10) . . . . ?
C49 C50 C51 C46 0.5(8) . . . . ?
C49 C50 C51 C52 179.7(5) . . . . ?
C50 C51 C52 O4 162.1(4) . . . . ?
C50 C51 C52 C53 -19.4(6) . . . . ?
C51 C46 C47 C48 0.2(7) . . . . ?
C51 C52 C53 C54 -175.9(3) . . . . ?
C52 C53 C54 O5 -7.8(5) . . . . ?
C52 C53 C54 C55 170.1(3) . . . . ?
C53 C54 C55 C56 -8.0(5) . . . . ?
C53 C54 C55 C60 173.4(3) . . . . ?
C54 C55 C56 C57 -176.9(3) . . . . ?
C54 C55 C60 C59 176.2(3) . . . . ?
C55 C56 C57 C58 0.0(5) . . . . ?
C56 C55 C60 C59 -2.5(5) . . . . ?
C56 C57 C58 C59 -1.1(5) . . . . ?
C57 C58 C59 C60 0.4(5) . . . . ?
C58 C59 C60 C55 1.4(5) . . . . ?
C60 C55 C56 C57 1.8(5) . . . . ?
C61 C62 C63 C64 0.4(5) . . . . ?
C61 C66 C67 O6 23.7(4) . . . . ?
C61 C66 C67 C68 -152.9(3) . . . . ?
C62 C61 C66 C65 0.1(5) . . . . ?
C62 C61 C66 C67 179.0(3) . . . . ?
C62 C63 C64 C65 0.1(6) . . . . ?
C63 C64 C65 C66 -0.4(5) . . . . ?
C64 C65 C66 C61 0.3(5) . . . . ?
C64 C65 C66 C67 -178.5(3) . . . . ?
C65 C66 C67 O6 -157.5(3) . . . . ?
C65 C66 C67 C68 25.9(5) . . . . ?
C66 C61 C62 C63 -0.5(5) . . . . ?
C66 C67 C68 C69 169.8(3) . . . . ?
C67 C68 C69 O7 1.0(6) . . . . ?
C67 C68 C69 C70 179.2(3) . . . . ?
C68 C69 C70 C71 16.7(5) . . . . ?
C68 C69 C70 C75 -161.4(3) . . . . ?
C69 C70 C71 C72 -176.8(4) . . . . ?
C69 C70 C75 C74 175.3(3) . . . . ?
C70 C71 C72 C73 1.1(7) . . . . ?
C71 C70 C75 C74 -2.9(5) . . . . ?
C71 C72 C73 C74 -2.1(7) . . . . ?
C72 C73 C74 C75 0.6(6) . . . . ?
C73 C74 C75 C70 2.0(6) . . . . ?
C75 C70 C71 C72 1.4(6) . . . . ?
C40 N8 C35 C34 138.6(5) . . . . ?
C40 N8 C35 C36 -41.5(7) . . . . ?
C40 C41 C42 C43 179.99(9) . . . . ?
C40 C41 C45 C44 180.00(8) . . . . ?
C41 C42 C43 N9 0.0 . . . . ?
C42 C41 C45 C44 0.0 . . . . ?
C42 C43 N9 C44 0.0 . . . . ?
C43 N9 C44 C45 0.0 . . . . ?
N9 C44 C45 C41 0.0 . . . . ?
C45 C41 C42 C43 0.0 . . . . ?
C40A N8 C35 C34 151.8(15) . . . . ?
C40A N8 C35 C36 -28.3(16) . . . . ?
C40A C41A C42A C43A 180.00(9) . . . . ?
C40A C41A C45A C44A 180.00(9) . . . . ?
C41A C42A C43A N9A 0.0 . . . . ?
C42A C41A C45A C44A 0.0 . . . . ?
C42A C43A N9A C44A 0.0 . . . . ?
C43A N9A C44A C45A 0.0 . . . . ?
N9A C44A C45A C41A 0.0 . . . . ?
C45A C41A C42A C43A 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 0.000 805.7 147.2 ?
2 0.500 0.500 0.500 805.7 147.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
