# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1037100'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H60 N8 Nd3 O19.50'
_chemical_formula_weight         1481.75

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.0393(6)
_cell_length_b                   17.8176(6)
_cell_length_c                   20.2468(7)
_cell_angle_alpha                112.788(3)
_cell_angle_beta                 97.045(3)
_cell_angle_gamma                90.308(3)
_cell_volume                     5614.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4422
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      28.80

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2936
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_T_max  0.7113
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49215
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         29.26
_reflns_number_total             25386
_reflns_number_gt                18500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
#  "Dfix command had been applied to make the h22a h53a,
#  h37a h92a, o37 h92a, o37 h92b, o37 h92c atoms in the reasonable range and geometry. 
#  Isor command had been used for c92, c93, c45, o37 to prevent 
# them from NPD. "

; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.024 0.726 0.229 7 1 ' '
2 0.113 0.786 0.776 9 1 ' '
3 0.392 0.850 0.921 51 17 ' '
4 0.353 0.714 0.087 9 2 ' '
5 0.608 0.150 0.079 51 15 ' '
6 0.647 0.286 0.913 9 2 ' '
7 0.887 0.214 0.224 9 1 ' '
8 0.976 0.274 0.771 7 1 ' '
_platon_squeeze_details          
;
The unit cell contains two methanol molecules which have been treated as 
a diffuse contribution to the overall scattering without specific atom 
positions by squeeze/platon.
;



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1187P)²+51.2080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         25386
_refine_ls_number_parameters     1378
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2401
_refine_ls_wR_factor_gt          0.2228
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.92885(3) 0.51391(3) 0.24759(3) 0.03431(15) Uani 1 1 d . . .
Nd2 Nd 0.72606(3) 0.44469(3) 0.27447(3) 0.03136(14) Uani 1 1 d . . .
Nd3 Nd 0.51187(3) 0.50257(3) 0.28130(3) 0.03029(14) Uani 1 1 d . . .
Nd4 Nd 0.01594(4) 0.99402(4) -0.23791(4) 0.03784(16) Uani 1 1 d . . .
Nd5 Nd -0.19545(4) 1.06019(3) -0.26128(3) 0.03773(15) Uani 1 1 d . . .
Nd6 Nd -0.41132(4) 0.99796(3) -0.27391(3) 0.03647(15) Uani 1 1 d . . .
C1 C 0.8301(11) 0.2664(8) 0.1076(9) 0.078(5) Uani 1 1 d . . .
H1A H 0.8016 0.2643 0.0629 0.116 Uiso 1 1 calc R . .
H1B H 0.7951 0.2490 0.1333 0.116 Uiso 1 1 calc R . .
H1C H 0.8733 0.2311 0.0976 0.116 Uiso 1 1 calc R . .
C2 C 1.1189(7) 0.4928(8) 0.1855(9) 0.057(4) Uani 1 1 d . . .
H2A H 1.1389 0.5185 0.2366 0.068 Uiso 1 1 calc R . .
H2B H 1.1549 0.5082 0.1588 0.068 Uiso 1 1 calc R . .
C3 C 0.7284(11) 0.2024(10) 0.2797(12) 0.092(6) Uani 1 1 d . . .
H3A H 0.7706 0.1982 0.3139 0.138 Uiso 1 1 calc R . .
H3B H 0.7346 0.1641 0.2321 0.138 Uiso 1 1 calc R . .
H3C H 0.6785 0.1905 0.2921 0.138 Uiso 1 1 calc R . .
C4 C 0.3970(13) 0.5535(11) 0.0965(10) 0.096(7) Uani 1 1 d . . .
H4A H 0.3510 0.5845 0.1078 0.144 Uiso 1 1 calc R . .
H4B H 0.3819 0.5023 0.0568 0.144 Uiso 1 1 calc R . .
H4C H 0.4349 0.5834 0.0834 0.144 Uiso 1 1 calc R . .
C5 C 0.8475(9) 0.6140(9) 0.0349(7) 0.057(4) Uani 1 1 d . . .
H5A H 0.8330 0.6301 -0.0032 0.069 Uiso 1 1 calc R . .
C6 C 0.6878(8) 0.5916(8) 0.1699(7) 0.051(3) Uani 1 1 d . . .
H6A H 0.6523 0.5875 0.1999 0.061 Uiso 1 1 calc R . .
C7 C 0.8436(9) 0.5369(8) 0.4060(7) 0.055(3) Uani 1 1 d . . .
C8 C 0.9012(10) 0.5842(14) 0.4710(8) 0.104(8) Uani 1 1 d . . .
H8B H 0.9172 0.5503 0.4967 0.156 Uiso 1 1 calc R . .
H8C H 0.8767 0.6309 0.5019 0.156 Uiso 1 1 calc R . .
H8D H 0.9467 0.6020 0.4561 0.156 Uiso 1 1 calc R . .
C9 C 0.7306(9) 0.2881(8) 0.2813(8) 0.053(3) Uani 1 1 d . . .
C10 C 0.6623(8) 0.6200(7) 0.1153(7) 0.046(3) Uani 1 1 d . . .
H10A H 0.6100 0.6339 0.1102 0.056 Uiso 1 1 calc R . .
C11 C 0.7311(8) 0.6879(7) 0.3710(7) 0.049(3) Uani 1 1 d . . .
H11A H 0.7746 0.6606 0.3518 0.058 Uiso 1 1 calc R . .
C12 C 0.9220(9) 0.5957(9) 0.0488(7) 0.059(4) Uani 1 1 d . . .
H12A H 0.9593 0.5988 0.0199 0.071 Uiso 1 1 calc R . .
C13 C 1.1137(8) 0.3981(8) 0.1611(8) 0.051(3) Uani 1 1 d . . .
H13A H 1.0800 0.3743 0.1150 0.061 Uiso 1 1 calc R . .
H13B H 1.1662 0.3783 0.1537 0.061 Uiso 1 1 calc R . .
C14 C 1.0822(6) 0.3687(7) 0.2138(7) 0.045(3) Uani 1 1 d . . .
C15 C 0.6802(8) 0.8149(7) 0.4447(7) 0.052(3) Uani 1 1 d . . .
H15A H 0.6894 0.8698 0.4746 0.063 Uiso 1 1 calc R . .
C16 C 1.0968(8) 0.2996(8) 0.2230(7) 0.051(3) Uani 1 1 d . . .
H16A H 1.1320 0.2613 0.2003 0.062 Uiso 1 1 calc R . .
C17 C 0.7905(7) 0.6086(8) 0.0789(7) 0.046(3) Uani 1 1 d . . .
C18 C 1.0368(10) 0.7567(9) 0.4010(8) 0.064(4) Uani 1 1 d . . .
H18A H 1.0599 0.7542 0.4457 0.097 Uiso 1 1 calc R . .
H18B H 0.9963 0.7953 0.4100 0.097 Uiso 1 1 calc R . .
H18C H 1.0770 0.7734 0.3794 0.097 Uiso 1 1 calc R . .
C19 C 0.9449(7) 0.5715(7) 0.1069(7) 0.043(3) Uani 1 1 d . . .
C20 C 0.8181(7) 0.5818(7) 0.1346(6) 0.043(3) Uani 1 1 d . . .
C21 C 1.0093(7) 0.3633(7) 0.2929(7) 0.045(3) Uani 1 1 d . . .
H21A H 0.9732 0.3760 0.3260 0.054 Uiso 1 1 calc R . .
C22 C 0.4662(8) 0.7710(7) 0.4356(7) 0.053(3) Uani 1 1 d . . .
H22A H 0.4211 0.7974 0.4519 0.064 Uiso 1 1 d RD . .
C23 C 0.4466(7) 0.3052(6) 0.2411(6) 0.042(3) Uani 1 1 d . . .
H23A H 0.4960 0.2921 0.2260 0.051 Uiso 1 1 calc R . .
C24 C 0.7404(8) 0.7709(7) 0.4164(7) 0.053(3) Uani 1 1 d . . .
H24A H 0.7907 0.7968 0.4273 0.064 Uiso 1 1 calc R . .
C25 C 0.5351(8) 0.8162(7) 0.4531(7) 0.049(3) Uani 1 1 d . . .
H25A H 0.5380 0.8720 0.4806 0.059 Uiso 1 1 calc R . .
C26 C 0.6217(7) 0.3984(7) 0.1333(7) 0.041(3) Uani 1 1 d . . .
C27 C 0.4327(8) 0.5383(8) 0.1608(7) 0.050(3) Uani 1 1 d . . .
C28 C 0.3268(7) 0.2926(7) 0.2632(6) 0.043(3) Uani 1 1 d . . .
H28A H 0.2785 0.2704 0.2662 0.052 Uiso 1 1 calc R . .
C29 C 0.5929(8) 0.6923(6) 0.3834(6) 0.042(3) Uani 1 1 d . . .
C30 C 0.6316(7) 0.4455(8) 0.4591(6) 0.045(3) Uani 1 1 d . . .
H30A H 0.6016 0.4617 0.4991 0.068 Uiso 1 1 calc R . .
H30B H 0.6814 0.4767 0.4737 0.068 Uiso 1 1 calc R . .
H30C H 0.6409 0.3885 0.4440 0.068 Uiso 1 1 calc R . .
C31 C 0.8615(7) 0.3516(7) 0.1524(7) 0.042(3) Uani 1 1 d . . .
C32 C 0.7632(7) 0.5701(7) 0.1793(6) 0.039(2) Uani 1 1 d . . .
C33 C 0.4572(7) 0.6891(7) 0.3897(6) 0.043(3) Uani 1 1 d . . .
C34 C 0.6577(7) 0.6460(6) 0.3544(6) 0.037(2) Uani 1 1 d . . .
C35 C 0.5999(7) 0.7767(6) 0.4289(6) 0.042(3) Uani 1 1 d . . .
C36 C 0.5682(11) 0.3789(15) 0.0651(8) 0.099(7) Uani 1 1 d . . .
H36A H 0.5805 0.3274 0.0301 0.148 Uiso 1 1 calc R . .
H36B H 0.5749 0.4207 0.0471 0.148 Uiso 1 1 calc R . .
H36C H 0.5143 0.3757 0.0737 0.148 Uiso 1 1 calc R . .
C37 C 1.0271(7) 0.5466(8) 0.1199(7) 0.047(3) Uani 1 1 d . . .
H37A H 1.0661 0.5495 0.0925 0.056 Uiso 1 1 d RD . .
C38 C 1.0010(8) 0.6735(7) 0.3502(7) 0.046(3) Uani 1 1 d . . .
C39 C 0.3504(7) 0.3758(6) 0.2866(6) 0.037(2) Uani 1 1 d . . .
C40 C 0.3032(6) 0.5158(7) 0.3021(7) 0.037(2) Uani 1 1 d . . .
H40A H 0.2911 0.4946 0.2498 0.045 Uiso 1 1 calc R . .
H40B H 0.2620 0.5515 0.3224 0.045 Uiso 1 1 calc R . .
C41 C 0.5860(6) 0.4606(5) 0.3974(5) 0.030(2) Uani 1 1 d . . .
C42 C 0.3829(8) 0.6403(7) 0.3687(7) 0.049(3) Uani 1 1 d . . .
H42A H 0.3368 0.6632 0.3859 0.059 Uiso 1 1 calc R . .
C43 C 0.3052(6) 0.4443(7) 0.3278(7) 0.041(3) Uani 1 1 d . . .
H43A H 0.3280 0.4650 0.3782 0.049 Uiso 1 1 calc R . .
H43B H 0.2512 0.4243 0.3245 0.049 Uiso 1 1 calc R . .
C44 C 0.7114(8) 0.6280(8) 0.0696(7) 0.053(3) Uani 1 1 d . . .
H44A H 0.6929 0.6457 0.0333 0.064 Uiso 1 1 calc R . .
C45 C -0.4585(19) 0.9449(18) -0.0861(14) 0.145(10) Uani 1 1 d U . .
H45A H -0.5103 0.9210 -0.0900 0.218 Uiso 1 1 calc R . .
H45B H -0.4509 0.9960 -0.0450 0.218 Uiso 1 1 calc R . .
H45C H -0.4192 0.9088 -0.0802 0.218 Uiso 1 1 calc R . .
C46 C -0.0867(12) 0.9118(14) -0.4613(10) 0.105(8) Uani 1 1 d . . .
H46A H -0.0754 0.9433 -0.4885 0.158 Uiso 1 1 calc R . .
H46B H -0.1235 0.8669 -0.4908 0.158 Uiso 1 1 calc R . .
H46C H -0.0386 0.8914 -0.4465 0.158 Uiso 1 1 calc R . .
C47 C -0.2005(13) 1.2969(10) -0.2779(12) 0.094(6) Uani 1 1 d . . .
H47A H -0.1485 1.3185 -0.2771 0.142 Uiso 1 1 calc R . .
H47B H -0.2245 1.3340 -0.2382 0.142 Uiso 1 1 calc R . .
H47C H -0.2324 1.2901 -0.3226 0.142 Uiso 1 1 calc R . .
C48 C -0.0460(11) 1.2370(8) -0.0912(10) 0.085(6) Uani 1 1 d . . .
H48A H -0.0280 1.2793 -0.1050 0.127 Uiso 1 1 calc R . .
H48B H -0.0221 1.2469 -0.0429 0.127 Uiso 1 1 calc R . .
H48C H -0.1026 1.2366 -0.0931 0.127 Uiso 1 1 calc R . .
C49 C -0.4504(13) 0.9597(11) -0.1558(11) 0.081(5) Uani 1 1 d U . .
C50 C 0.2267(8) 1.0164(8) -0.1854(8) 0.053(3) Uani 1 1 d . . .
H50A H 0.2301 0.9875 -0.2365 0.063 Uiso 1 1 calc R . .
H50B H 0.2719 1.0038 -0.1581 0.063 Uiso 1 1 calc R . .
C51 C -0.1244(8) 0.9376(6) -0.1647(7) 0.043(3) Uani 1 1 d . . .
C52 C -0.6247(7) 0.9783(8) -0.3085(8) 0.048(3) Uani 1 1 d . . .
H52A H -0.6260 0.9982 -0.2568 0.058 Uiso 1 1 calc R . .
H52B H -0.6713 0.9421 -0.3325 0.058 Uiso 1 1 calc R . .
C53 C -0.3371(8) 1.0569(7) -0.4462(7) 0.053(3) Uani 1 1 d . . .
H53A H -0.3499 1.1113 -0.4406 0.080 Uiso 1 1 d R . .
H53B H -0.3642 1.0187 -0.4913 0.080 Uiso 1 1 d R . .
H53C H -0.2810 1.0522 -0.4459 0.080 Uiso 1 1 d R . .
C54 C -0.1222(8) 0.9645(7) -0.3958(7) 0.047(3) Uani 1 1 d . . .
C55 C 0.2277(8) 1.1099(8) -0.1663(8) 0.056(3) Uani 1 1 d . . .
H55A H 0.2089 1.1362 -0.1198 0.067 Uiso 1 1 calc R . .
H55B H 0.2820 1.1300 -0.1611 0.067 Uiso 1 1 calc R . .
C56 C 0.0673(9) 0.7524(8) -0.3952(7) 0.055(3) Uani 1 1 d . . .
H56A H 0.1003 0.7590 -0.4280 0.083 Uiso 1 1 calc R . .
H56B H 0.0180 0.7244 -0.4218 0.083 Uiso 1 1 calc R . .
H56C H 0.0935 0.7211 -0.3707 0.083 Uiso 1 1 calc R . .
C57 C 0.0100(9) 0.8899(8) -0.0271(7) 0.056(3) Uani 1 1 d . . .
H57A H 0.0086 0.8689 0.0083 0.067 Uiso 1 1 calc R . .
C58 C 0.0818(9) 0.9150(7) -0.0388(7) 0.050(3) Uani 1 1 d . . .
H58A H 0.1287 0.9146 -0.0101 0.061 Uiso 1 1 calc R . .
C59 C -0.4992(9) 0.7253(8) -0.4278(7) 0.056(3) Uani 1 1 d . . .
H59A H -0.5484 0.6969 -0.4442 0.067 Uiso 1 1 calc R . .
C60 C -0.2678(8) 1.1095(8) -0.1225(7) 0.051(3) Uani 1 1 d . . .
C61 C 0.1573(7) 0.9663(7) -0.1150(7) 0.044(3) Uani 1 1 d . . .
H61A H 0.2062 0.9646 -0.0896 0.053 Uiso 1 1 calc R . .
C62 C -0.2144(8) 0.8189(7) -0.3536(7) 0.052(3) Uani 1 1 d . . .
H62A H -0.1660 0.8473 -0.3314 0.063 Uiso 1 1 calc R . .
C63 C -0.4321(9) 0.6850(7) -0.4458(7) 0.056(3) Uani 1 1 d . . .
H63A H -0.4359 0.6300 -0.4760 0.067 Uiso 1 1 calc R . .
C64 C 0.0520(8) 0.8338(7) -0.3414(7) 0.044(3) Uani 1 1 d . . .
C65 C -0.1971(8) 0.9155(7) -0.1518(7) 0.045(3) Uani 1 1 d . . .
H65A H -0.2431 0.9209 -0.1791 0.054 Uiso 1 1 calc R . .
C66 C -0.2021(9) 0.8852(8) -0.0983(8) 0.056(4) Uani 1 1 d . . .
H66A H -0.2519 0.8710 -0.0908 0.068 Uiso 1 1 calc R . .
C67 C -0.0607(8) 0.8955(7) -0.0675(7) 0.047(3) Uani 1 1 d . . .
C68 C -0.1367(9) 0.8754(7) -0.0561(7) 0.052(3) Uani 1 1 d . . .
H68A H -0.1424 0.8557 -0.0205 0.063 Uiso 1 1 calc R . .
C69 C -0.2851(9) 0.6892(8) -0.4338(7) 0.056(3) Uani 1 1 d . . .
H69A H -0.2840 0.6349 -0.4649 0.067 Uiso 1 1 calc R . .
C70 C -0.6267(7) 1.0506(9) -0.3319(7) 0.053(3) Uani 1 1 d . . .
H70A H -0.6150 1.0306 -0.3813 0.064 Uiso 1 1 calc R . .
H70B H -0.6807 1.0676 -0.3328 0.064 Uiso 1 1 calc R . .
C71 C -0.1946(7) 1.2162(7) -0.2715(7) 0.044(3) Uani 1 1 d . . .
C72 C 0.1911(8) 1.2011(7) -0.2359(7) 0.049(3) Uani 1 1 d . . .
H72A H 0.2353 1.2375 -0.2191 0.058 Uiso 1 1 calc R . .
C73 C -0.4646(7) 1.1937(7) -0.2371(8) 0.052(3) Uani 1 1 d . . .
H73A H -0.4118 1.2085 -0.2174 0.063 Uiso 1 1 calc R . .
C74 C -0.5886(7) 1.2029(8) -0.2709(7) 0.048(3) Uani 1 1 d . . .
H74A H -0.6373 1.2237 -0.2786 0.057 Uiso 1 1 calc R . .
C75 C -0.5736(7) 1.1249(7) -0.2892(7) 0.043(3) Uani 1 1 d . . .
C76 C 0.0810(8) 0.9414(7) -0.0964(7) 0.045(3) Uani 1 1 d . . .
C77 C -0.2162(9) 0.7346(7) -0.4016(8) 0.060(4) Uani 1 1 d . . .
H77A H -0.1685 0.7101 -0.4109 0.071 Uiso 1 1 calc R . .
C78 C -0.2827(8) 0.8577(7) -0.3404(7) 0.046(3) Uani 1 1 d . . .
C79 C 0.1786(8) 1.1346(7) -0.2204(7) 0.045(3) Uani 1 1 d . . .
C80 C 0.0788(8) 1.1396(7) -0.2927(8) 0.049(3) Uani 1 1 d . . .
H80A H 0.0308 1.1267 -0.3230 0.059 Uiso 1 1 calc R . .
C81 C -0.0544(7) 0.9247(6) -0.1217(6) 0.039(2) Uani 1 1 d . . .
C82 C -0.4946(8) 0.8103(8) -0.3843(7) 0.049(3) Uani 1 1 d . . .
C83 C -0.3663(8) 1.0426(7) -0.3872(7) 0.044(3) Uani 1 1 d . . .
C84 C -0.0228(7) 1.1551(7) -0.1427(7) 0.047(3) Uani 1 1 d . . .
C85 C -0.3040(12) 1.1332(16) -0.0567(9) 0.111(8) Uani 1 1 d . . .
H33A H -0.2797 1.1063 -0.0272 0.166 Uiso 1 1 calc R . .
H33B H -0.3596 1.1177 -0.0687 0.166 Uiso 1 1 calc R . .
H33C H -0.2967 1.1912 -0.0307 0.166 Uiso 1 1 calc R . .
C86 C -0.3564(7) 0.8111(6) -0.3725(6) 0.039(2) Uani 1 1 d . . .
C87 C -0.3588(9) 0.7255(7) -0.4196(7) 0.050(3) Uani 1 1 d . . .
C88 C -0.5616(8) 0.8576(8) -0.3670(7) 0.052(3) Uani 1 1 d . . .
H88A H -0.6120 0.8329 -0.3861 0.063 Uiso 1 1 calc R . .
C89 C 0.1609(13) 0.9518(15) -0.4556(12) 0.106(7) Uani 1 1 d . . .
H89A H 0.1091 0.9306 -0.4812 0.159 Uiso 1 1 calc R . .
H89B H 0.1939 0.9589 -0.4881 0.159 Uiso 1 1 calc R . .
H99C H 0.1567 1.0034 -0.4168 0.159 Uiso 1 1 calc R . .
C90 C 0.3097(19) 0.2959(17) 0.0842(12) 0.140(12) Uani 1 1 d . . .
H90A H 0.3073 0.2635 0.0334 0.210 Uiso 1 1 calc R . .
H90B H 0.2746 0.2713 0.1047 0.210 Uiso 1 1 calc R . .
H90C H 0.3628 0.2991 0.1075 0.210 Uiso 1 1 calc R . .
C91 C 1.1565(11) 0.5675(14) 0.4668(11) 0.096(6) Uani 1 1 d . . .
H91A H 1.1781 0.5156 0.4433 0.143 Uiso 1 1 calc R . .
H91B H 1.1002 0.5601 0.4639 0.143 Uiso 1 1 calc R . .
H91C H 1.1796 0.5911 0.5166 0.143 Uiso 1 1 calc R . .
C92 C -0.1889(13) 1.3830(14) -0.0355(12) 0.159(11) Uani 1 1 d DU . .
H92A H -0.1538 1.4311 -0.0135 0.239 Uiso 1 1 calc RD . .
H92B H -0.1644 1.3385 -0.0272 0.239 Uiso 1 1 calc RD . .
H92C H -0.2374 1.3930 -0.0147 0.239 Uiso 1 1 calc RD . .
C93 C -0.5586(18) 1.1955(18) -0.0715(15) 0.141(10) Uani 1 1 d U . .
H93A H -0.5957 1.2137 -0.1010 0.211 Uiso 1 1 calc R . .
H93B H -0.5070 1.1951 -0.0861 0.211 Uiso 1 1 calc R . .
H93C H -0.5567 1.2317 -0.0217 0.211 Uiso 1 1 calc R . .
N1 N 1.0493(6) 0.2957(6) 0.2727(6) 0.051(3) Uani 1 1 d . . .
H1D H 1.0463 0.2569 0.2877 0.061 Uiso 1 1 calc R . .
N2 N 1.0291(6) 0.4103(6) 0.2584(6) 0.045(2) Uani 1 1 d . . .
N3 N 0.8948(5) 0.5651(6) 0.1482(5) 0.038(2) Uani 1 1 d . . .
N4 N 0.4242(6) 0.3805(5) 0.2712(5) 0.041(2) Uani 1 1 d . . .
N5 N 0.3818(5) 0.5634(5) 0.3253(5) 0.039(2) Uani 1 1 d . . .
N6 N 1.0403(5) 0.5199(6) 0.1720(5) 0.039(2) Uani 1 1 d . . .
N7 N 0.5213(5) 0.6508(5) 0.3646(5) 0.0329(18) Uani 1 1 d . . .
N8 N 0.3908(6) 0.2516(6) 0.2350(6) 0.046(2) Uani 1 1 d . . .
H8A H 0.3936 0.1995 0.2166 0.055 Uiso 1 1 calc R . .
N9 N 0.1257(7) 1.2037(6) -0.2811(6) 0.052(3) Uani 1 1 d . . .
H9A H 0.1168 1.2403 -0.2986 0.063 Uiso 1 1 calc R . .
N10 N -0.5178(6) 1.2470(6) -0.2382(6) 0.050(3) Uani 1 1 d . . .
H10B H -0.5099 1.2991 -0.2218 0.060 Uiso 1 1 calc R . .
N11 N 0.1077(6) 1.0950(6) -0.2565(6) 0.047(2) Uani 1 1 d . . .
N12 N -0.4937(6) 1.1179(6) -0.2664(6) 0.051(3) Uani 1 1 d . . .
N13 N 0.1516(6) 0.9899(6) -0.1674(6) 0.048(2) Uani 1 1 d . . .
N14 N -0.5543(6) 0.9331(6) -0.3260(6) 0.043(2) Uani 1 1 d . . .
N15 N 0.0155(6) 0.9437(6) -0.1375(5) 0.042(2) Uani 1 1 d . . .
N16 N -0.4241(6) 0.8498(5) -0.3578(5) 0.042(2) Uani 1 1 d . . .
O1 O 0.7724(5) 0.5276(5) 0.4105(5) 0.050(2) Uani 1 1 d . . .
O2 O 0.9038(5) 0.3911(5) 0.1289(5) 0.048(2) Uani 1 1 d . . .
O3 O 0.6443(4) 0.5667(4) 0.3135(4) 0.0334(15) Uani 1 1 d . . .
O4 O 0.7723(6) 0.3458(5) 0.3297(5) 0.051(2) Uani 1 1 d . . .
O5 O 0.8687(5) 0.5112(5) 0.3467(5) 0.049(2) Uani 1 1 d . . .
O6 O 1.0368(5) 0.6100(5) 0.3410(5) 0.051(2) Uani 1 1 d . . .
O7 O 0.9323(5) 0.6679(5) 0.3145(5) 0.0459(19) Uani 1 1 d . . .
O8 O 0.4140(5) 0.4732(5) 0.1672(5) 0.048(2) Uani 1 1 d . . .
O9 O 0.7905(4) 0.5398(4) 0.2286(4) 0.0355(16) Uani 1 1 d . . .
O10 O 0.5910(5) 0.4233(4) 0.1925(4) 0.0381(17) Uani 1 1 d . . .
O11 O 0.5313(5) 0.5055(4) 0.4071(4) 0.0417(18) Uani 1 1 d . . .
O12 O 0.8451(4) 0.3864(5) 0.2181(4) 0.0403(18) Uani 1 1 d . . .
O13 O 0.6090(4) 0.4272(4) 0.3338(4) 0.0343(16) Uani 1 1 d . . .
O14 O 0.4905(5) 0.5842(5) 0.2018(4) 0.0422(18) Uani 1 1 d . . .
O15 O 0.6910(5) 0.2956(5) 0.2268(5) 0.047(2) Uani 1 1 d . . .
O16 O 0.6935(5) 0.3923(5) 0.1346(4) 0.0424(18) Uani 1 1 d . . .
O17 O 0.1957(7) 0.8947(9) -0.4261(7) 0.094(4) Uani 1 1 d . . .
H17B H 0.1633 0.8809 -0.4056 0.113 Uiso 1 1 calc R . .
O18 O -0.2157(5) 1.2097(5) -0.2156(5) 0.052(2) Uani 1 1 d . . .
O19 O 0.0335(5) 1.1214(5) -0.1205(5) 0.047(2) Uani 1 1 d . . .
O20 O -0.0766(5) 0.9922(5) -0.3352(5) 0.050(2) Uani 1 1 d . . .
O21 O -0.1668(6) 1.1573(5) -0.3192(5) 0.056(2) Uani 1 1 d . . .
O22 O -0.4795(7) 1.0210(6) -0.1623(5) 0.065(3) Uani 1 1 d . . .
O23 O -0.1150(5) 0.9688(5) -0.2132(5) 0.0441(19) Uani 1 1 d . . .
O24 O 0.0911(5) 0.8959(5) -0.3348(5) 0.050(2) Uani 1 1 d . . .
O25 O -0.0022(5) 0.8389(5) -0.3020(5) 0.049(2) Uani 1 1 d . . .
O26 O -0.1930(5) 1.1127(6) -0.1196(5) 0.055(2) Uani 1 1 d . . .
O27 O -0.4253(6) 0.9945(5) -0.4001(5) 0.051(2) Uani 1 1 d . . .
O28 O -0.4058(6) 0.9164(5) -0.1950(5) 0.051(2) Uani 1 1 d . . .
O29 O -0.3098(5) 1.0827(5) -0.1835(4) 0.0432(18) Uani 1 1 d . . .
O30 O -0.3264(5) 1.0744(4) -0.3236(4) 0.0399(17) Uani 1 1 d . . .
O31 O -0.2869(5) 0.9365(4) -0.2984(4) 0.0412(18) Uani 1 1 d . . .
O32 O -0.0603(5) 1.1222(5) -0.2055(5) 0.048(2) Uani 1 1 d . . .
O33 O -0.1922(5) 0.9751(5) -0.3977(5) 0.052(2) Uani 1 1 d . . .
O34 O 1.1745(7) 0.6220(8) 0.4308(7) 0.088(4) Uani 1 1 d . . .
H34A H 1.1384 0.6172 0.3984 0.106 Uiso 1 1 calc R . .
O35 O 0.2890(8) 0.3664(10) 0.0931(7) 0.096(4) Uani 1 1 d . . .
H35A H 0.3260 0.4083 0.1227 0.115 Uiso 1 1 d R . .
O36 O 0.2783(7) 0.7594(8) 0.5048(7) 0.101(4) Uani 1 1 d . . .
H36D H 0.2541 0.7177 0.4749 0.121 Uiso 1 1 d R . .
H36E H 0.2545 0.8001 0.5191 0.121 Uiso 1 1 d R . .
O37 O -0.2039(11) 1.3647(12) -0.1047(11) 0.165(8) Uani 1 1 d DU . .
H37B H -0.2317 1.3163 -0.1384 0.198 Uiso 1 1 d R . .
O38 O -0.5826(10) 1.1160(14) -0.0800(10) 0.142(7) Uani 1 1 d . . .
H38A H -0.5442 1.0886 -0.0967 0.171 Uiso 1 1 d 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
Nd1 O5 2.378(8) . ?
Nd1 O9 2.418(7) . ?
Nd1 O12 2.502(7) . ?
Nd1 N3 2.522(9) . ?
Nd1 O2 2.532(8) . ?
Nd1 O7 2.543(8) . ?
Nd1 O6 2.549(8) . ?
Nd1 N2 2.574(9) . ?
Nd1 N6 2.608(9) . ?
Nd1 C31 2.915(12) . ?
Nd1 C38 2.945(12) . ?
Nd1 Nd2 3.8331(8) . ?
Nd2 O12 2.485(8) . ?
Nd2 O15 2.490(8) . ?
Nd2 O3 2.502(7) . ?
Nd2 O4 2.511(8) . ?
Nd2 O9 2.528(7) . ?
Nd2 O13 2.528(7) . ?
Nd2 O1 2.587(9) . ?
Nd2 O16 2.601(8) . ?
Nd2 O10 2.601(8) . ?
Nd2 O5 2.685(9) . ?
Nd2 C9 2.848(12) . ?
Nd2 C26 2.987(12) . ?
Nd3 O10 2.386(7) . ?
Nd3 O3 2.420(7) . ?
Nd3 O11 2.508(8) . ?
Nd3 N7 2.515(8) . ?
Nd3 O13 2.524(7) . ?
Nd3 O8 2.550(8) . ?
Nd3 O14 2.553(7) . ?
Nd3 N4 2.559(9) . ?
Nd3 N5 2.576(9) . ?
Nd3 C41 2.886(10) . ?
Nd3 C27 2.930(12) . ?
Nd4 O20 2.357(8) . ?
Nd4 O23 2.422(8) . ?
Nd4 N15 2.521(9) . ?
Nd4 O32 2.532(8) . ?
Nd4 N11 2.542(10) . ?
Nd4 O19 2.555(9) . ?
Nd4 O24 2.555(8) . ?
Nd4 O25 2.555(8) . ?
Nd4 N13 2.580(11) . ?
Nd4 C84 2.905(13) . ?
Nd4 C64 2.935(12) . ?
Nd4 Nd5 3.8273(9) . ?
Nd5 O32 2.483(9) . ?
Nd5 O30 2.490(8) . ?
Nd5 O31 2.499(7) . ?
Nd5 O18 2.499(9) . ?
Nd5 O21 2.512(9) . ?
Nd5 O23 2.531(8) . ?
Nd5 O29 2.590(8) . ?
Nd5 O33 2.593(9) . ?
Nd5 O26 2.645(9) . ?
Nd5 O20 2.677(9) . ?
Nd5 C71 2.867(11) . ?
Nd5 Nd6 3.7855(8) . ?
Nd6 O29 2.382(8) . ?
Nd6 O31 2.409(8) . ?
Nd6 O27 2.513(9) . ?
Nd6 N16 2.516(9) . ?
Nd6 O30 2.521(8) . ?
Nd6 N12 2.528(10) . ?
Nd6 O28 2.537(8) . ?
Nd6 O22 2.561(10) . ?
Nd6 N14 2.604(10) . ?
Nd6 C49 2.877(19) . ?
Nd6 C83 2.885(13) . ?
C1 C31 1.490(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N6 1.455(15) . ?
C2 C13 1.563(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C9 1.515(17) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C27 1.489(18) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C12 1.34(2) . ?
C5 C17 1.423(18) . ?
C5 H5A 0.9300 . ?
C6 C32 1.356(16) . ?
C6 C10 1.409(16) . ?
C6 H6A 0.9300 . ?
C7 O5 1.240(14) . ?
C7 O1 1.242(17) . ?
C7 C8 1.49(2) . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 H8D 0.9600 . ?
C9 O4 1.250(17) . ?
C9 O15 1.274(16) . ?
C10 C44 1.367(18) . ?
C10 H10A 0.9300 . ?
C11 C34 1.389(16) . ?
C11 C24 1.402(17) . ?
C11 H11A 0.9300 . ?
C12 C19 1.416(17) . ?
C12 H12A 0.9300 . ?
C13 C14 1.506(17) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C16 1.335(17) . ?
C14 N2 1.369(15) . ?
C15 C24 1.34(2) . ?
C15 C35 1.466(18) . ?
C15 H15A 0.9300 . ?
C16 N1 1.389(16) . ?
C16 H16A 0.9300 . ?
C17 C44 1.402(18) . ?
C17 C20 1.417(16) . ?
C18 C38 1.510(18) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N3 1.300(15) . ?
C19 C37 1.494(17) . ?
C20 N3 1.361(15) . ?
C20 C32 1.445(16) . ?
C21 N1 1.333(15) . ?
C21 N2 1.347(14) . ?
C21 H21A 0.9300 . ?
C22 C25 1.349(19) . ?
C22 C33 1.389(16) . ?
C22 H22A 0.9300 . ?
C23 N8 1.306(15) . ?
C23 N4 1.322(14) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C35 1.352(17) . ?
C25 H25A 0.9300 . ?
C26 O16 1.227(14) . ?
C26 O10 1.285(14) . ?
C26 C36 1.474(19) . ?
C27 O8 1.259(15) . ?
C27 O14 1.263(15) . ?
C28 N8 1.374(15) . ?
C28 C39 1.408(15) . ?
C28 H28A 0.9300 . ?
C29 N7 1.355(15) . ?
C29 C35 1.421(15) . ?
C29 C34 1.428(16) . ?
C30 C41 1.504(15) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O2 1.257(14) . ?
C31 O12 1.297(14) . ?
C32 O9 1.344(12) . ?
C33 N7 1.339(15) . ?
C33 C42 1.453(18) . ?
C34 O3 1.334(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N6 1.312(15) . ?
C37 H37A 0.9300 . ?
C38 O6 1.248(15) . ?
C38 O7 1.280(15) . ?
C39 N4 1.342(15) . ?
C39 C43 1.469(16) . ?
C40 N5 1.503(14) . ?
C40 C43 1.551(14) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 O11 1.216(13) . ?
C41 O13 1.303(12) . ?
C42 N5 1.309(15) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9300 . ?
C45 C49 1.55(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C54 1.50(2) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C71 1.496(17) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C84 1.517(19) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 O28 1.22(2) . ?
C49 O22 1.25(2) . ?
C50 N13 1.495(16) . ?
C50 C55 1.556(18) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 O23 1.326(13) . ?
C51 C65 1.382(16) . ?
C51 C81 1.461(18) . ?
C52 N14 1.450(15) . ?
C52 C70 1.536(18) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C83 1.456(18) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 O33 1.208(15) . ?
C54 O20 1.283(15) . ?
C55 C79 1.499(19) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C64 1.487(16) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.38(2) . ?
C57 C67 1.40(2) . ?
C57 H57A 0.9300 . ?
C58 C76 1.414(17) . ?
C58 H58A 0.9300 . ?
C59 C63 1.37(2) . ?
C59 C82 1.423(17) . ?
C59 H59A 0.9300 . ?
C60 O29 1.260(15) . ?
C60 O26 1.269(16) . ?
C60 C85 1.45(2) . ?
C61 N13 1.278(16) . ?
C61 C76 1.509(17) . ?
C61 H61A 0.9300 . ?
C62 C78 1.358(18) . ?
C62 C77 1.437(17) . ?
C62 H62A 0.9300 . ?
C63 C87 1.37(2) . ?
C63 H63A 0.9300 . ?
C64 O24 1.241(14) . ?
C64 O25 1.273(14) . ?
C65 C66 1.398(17) . ?
C65 H65A 0.9300 . ?
C66 C68 1.37(2) . ?
C66 H66A 0.9300 . ?
C67 C81 1.399(16) . ?
C67 C68 1.409(18) . ?
C68 H68A 0.9300 . ?
C69 C77 1.36(2) . ?
C69 C87 1.43(2) . ?
C69 H69A 0.9300 . ?
C70 C75 1.493(17) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 O21 1.261(15) . ?
C71 O18 1.276(15) . ?
C72 C79 1.359(15) . ?
C72 N9 1.365(17) . ?
C72 H72A 0.9300 . ?
C73 N12 1.313(15) . ?
C73 N10 1.322(15) . ?
C73 H73A 0.9300 . ?
C74 C75 1.328(17) . ?
C74 N10 1.379(16) . ?
C74 H74A 0.9300 . ?
C75 N12 1.404(16) . ?
C76 N15 1.319(16) . ?
C77 H77A 0.9300 . ?
C78 O31 1.339(13) . ?
C78 C86 1.434(18) . ?
C79 N11 1.367(16) . ?
C80 N9 1.317(14) . ?
C80 N11 1.333(16) . ?
C80 H80A 0.9300 . ?
C81 N15 1.345(15) . ?
C82 N16 1.329(16) . ?
C82 C88 1.420(19) . ?
C83 O27 1.252(15) . ?
C83 O30 1.287(15) . ?
C84 O32 1.259(15) . ?
C84 O19 1.263(15) . ?
C85 H33A 0.9600 . ?
C85 H33B 0.9600 . ?
C85 H33C 0.9600 . ?
C86 N16 1.352(15) . ?
C86 C87 1.450(15) . ?
C88 N14 1.274(15) . ?
C88 H88A 0.9300 . ?
C89 O17 1.46(2) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H99C 0.9600 . ?
C90 O35 1.26(3) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 O34 1.47(2) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 O37 1.300(16) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 O38 1.41(3) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
N1 H1D 0.8600 . ?
N8 H8A 0.8600 . ?
N9 H9A 0.8600 . ?
N10 H10B 0.8600 . ?
O17 H17B 0.8200 . ?
O34 H34A 0.8200 . ?
O35 H35A 0.9319 . ?
O36 H36D 0.8224 . ?
O36 H36E 0.8024 . ?
O37 H37B 0.9457 . ?
O38 H38A 0.8422 . ?

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
O5 Nd1 O9 71.9(3) . . ?
O5 Nd1 O12 66.3(3) . . ?
O9 Nd1 O12 70.2(2) . . ?
O5 Nd1 N3 136.3(3) . . ?
O9 Nd1 N3 66.2(3) . . ?
O12 Nd1 N3 108.5(3) . . ?
O5 Nd1 O2 118.1(3) . . ?
O9 Nd1 O2 87.3(3) . . ?
O12 Nd1 O2 51.7(3) . . ?
N3 Nd1 O2 72.2(3) . . ?
O5 Nd1 O7 84.4(3) . . ?
O9 Nd1 O7 78.7(3) . . ?
O12 Nd1 O7 142.4(3) . . ?
N3 Nd1 O7 76.3(3) . . ?
O2 Nd1 O7 148.5(3) . . ?
O5 Nd1 O6 86.9(3) . . ?
O9 Nd1 O6 127.0(3) . . ?
O12 Nd1 O6 142.9(3) . . ?
N3 Nd1 O6 108.7(3) . . ?
O2 Nd1 O6 143.9(3) . . ?
O7 Nd1 O6 50.6(3) . . ?
O5 Nd1 N2 91.8(3) . . ?
O9 Nd1 N2 146.0(3) . . ?
O12 Nd1 N2 75.9(3) . . ?
N3 Nd1 N2 130.4(3) . . ?
O2 Nd1 N2 74.1(3) . . ?
O7 Nd1 N2 130.4(3) . . ?
O6 Nd1 N2 79.8(3) . . ?
O5 Nd1 N6 159.1(3) . . ?
O9 Nd1 N6 128.3(3) . . ?
O12 Nd1 N6 122.1(3) . . ?
N3 Nd1 N6 62.4(3) . . ?
O2 Nd1 N6 72.9(3) . . ?
O7 Nd1 N6 93.7(3) . . ?
O6 Nd1 N6 76.0(3) . . ?
N2 Nd1 N6 73.6(3) . . ?
O5 Nd1 C31 92.6(3) . . ?
O9 Nd1 C31 78.7(3) . . ?
O12 Nd1 C31 26.3(3) . . ?
N3 Nd1 C31 90.7(3) . . ?
O2 Nd1 C31 25.4(3) . . ?
O7 Nd1 C31 157.0(3) . . ?
O6 Nd1 C31 152.2(3) . . ?
N2 Nd1 C31 72.3(3) . . ?
N6 Nd1 C31 96.9(3) . . ?
O5 Nd1 C38 85.3(3) . . ?
O9 Nd1 C38 103.3(3) . . ?
O12 Nd1 C38 151.5(3) . . ?
N3 Nd1 C38 92.8(3) . . ?
O2 Nd1 C38 156.6(3) . . ?
O7 Nd1 C38 25.6(3) . . ?
O6 Nd1 C38 25.0(3) . . ?
N2 Nd1 C38 104.8(4) . . ?
N6 Nd1 C38 84.2(3) . . ?
C31 Nd1 C38 176.4(3) . . ?
O5 Nd1 Nd2 43.9(2) . . ?
O9 Nd1 Nd2 40.25(15) . . ?
O12 Nd1 Nd2 39.60(18) . . ?
N3 Nd1 Nd2 103.0(2) . . ?
O2 Nd1 Nd2 83.21(19) . . ?
O7 Nd1 Nd2 102.8(2) . . ?
O6 Nd1 Nd2 129.2(2) . . ?
N2 Nd1 Nd2 108.0(2) . . ?
N6 Nd1 Nd2 154.8(2) . . ?
C31 Nd1 Nd2 61.3(2) . . ?
C38 Nd1 Nd2 118.4(3) . . ?
O12 Nd2 O15 78.2(3) . . ?
O12 Nd2 O3 145.6(2) . . ?
O15 Nd2 O3 132.4(3) . . ?
O12 Nd2 O4 74.4(3) . . ?
O15 Nd2 O4 52.5(3) . . ?
O3 Nd2 O4 133.9(3) . . ?
O12 Nd2 O9 68.8(2) . . ?
O15 Nd2 O9 135.7(3) . . ?
O3 Nd2 O9 77.0(2) . . ?
O4 Nd2 O9 136.3(3) . . ?
O12 Nd2 O13 148.2(2) . . ?
O15 Nd2 O13 73.4(3) . . ?
O3 Nd2 O13 66.2(2) . . ?
O4 Nd2 O13 77.1(3) . . ?
O9 Nd2 O13 143.0(2) . . ?
O12 Nd2 O1 107.2(3) . . ?
O15 Nd2 O1 121.4(3) . . ?
O3 Nd2 O1 72.8(3) . . ?
O4 Nd2 O1 72.4(3) . . ?
O9 Nd2 O1 96.7(3) . . ?
O13 Nd2 O1 76.8(3) . . ?
O12 Nd2 O16 70.5(3) . . ?
O15 Nd2 O16 72.1(3) . . ?
O3 Nd2 O16 101.1(2) . . ?
O4 Nd2 O16 118.8(3) . . ?
O9 Nd2 O16 69.6(2) . . ?
O13 Nd2 O16 112.7(2) . . ?
O1 Nd2 O16 166.1(3) . . ?
O12 Nd2 O10 119.0(2) . . ?
O15 Nd2 O10 74.7(3) . . ?
O3 Nd2 O10 67.0(2) . . ?
O4 Nd2 O10 122.5(3) . . ?
O9 Nd2 O10 96.1(2) . . ?
O13 Nd2 O10 66.5(2) . . ?
O1 Nd2 O10 133.6(3) . . ?
O16 Nd2 O10 49.5(2) . . ?
O12 Nd2 O5 62.1(3) . . ?
O15 Nd2 O5 122.9(3) . . ?
O3 Nd2 O5 100.8(2) . . ?
O4 Nd2 O5 77.3(3) . . ?
O9 Nd2 O5 65.3(2) . . ?
O13 Nd2 O5 124.3(2) . . ?
O1 Nd2 O5 48.4(3) . . ?
O16 Nd2 O5 123.0(2) . . ?
O10 Nd2 O5 160.2(2) . . ?
O12 Nd2 C9 75.9(3) . . ?
O15 Nd2 C9 26.5(4) . . ?
O3 Nd2 C9 138.5(3) . . ?
O4 Nd2 C9 26.0(3) . . ?
O9 Nd2 C9 144.5(3) . . ?
O13 Nd2 C9 72.3(3) . . ?
O1 Nd2 C9 96.3(4) . . ?
O16 Nd2 C9 96.3(3) . . ?
O10 Nd2 C9 98.5(4) . . ?
O5 Nd2 C9 100.7(4) . . ?
O12 Nd2 C26 94.2(3) . . ?
O15 Nd2 C26 71.9(3) . . ?
O3 Nd2 C26 84.0(3) . . ?
O4 Nd2 C26 124.4(3) . . ?
O9 Nd2 C26 81.7(3) . . ?
O13 Nd2 C26 90.3(3) . . ?
O1 Nd2 C26 156.4(3) . . ?
O16 Nd2 C26 24.1(3) . . ?
O10 Nd2 C26 25.4(3) . . ?
O5 Nd2 C26 144.2(3) . . ?
C9 Nd2 C26 98.4(4) . . ?
O10 Nd3 O3 71.8(3) . . ?
O10 Nd3 O11 121.5(3) . . ?
O3 Nd3 O11 84.4(3) . . ?
O10 Nd3 N7 132.4(3) . . ?
O3 Nd3 N7 65.2(3) . . ?
O11 Nd3 N7 74.1(3) . . ?
O10 Nd3 O13 69.9(3) . . ?
O3 Nd3 O13 67.5(2) . . ?
O11 Nd3 O13 51.6(2) . . ?
N7 Nd3 O13 109.1(3) . . ?
O10 Nd3 O8 80.3(3) . . ?
O3 Nd3 O8 129.4(3) . . ?
O11 Nd3 O8 145.8(3) . . ?
N7 Nd3 O8 112.3(3) . . ?
O13 Nd3 O8 138.5(3) . . ?
O10 Nd3 O14 83.8(3) . . ?
O3 Nd3 O14 84.4(2) . . ?
O11 Nd3 O14 147.0(2) . . ?
N7 Nd3 O14 73.0(3) . . ?
O13 Nd3 O14 146.0(2) . . ?
O8 Nd3 O14 50.7(2) . . ?
O10 Nd3 N4 94.6(3) . . ?
O3 Nd3 N4 146.1(3) . . ?
O11 Nd3 N4 76.5(3) . . ?
N7 Nd3 N4 132.7(3) . . ?
O13 Nd3 N4 78.7(3) . . ?
O8 Nd3 N4 75.6(3) . . ?
O14 Nd3 N4 125.9(3) . . ?
O10 Nd3 N5 154.2(3) . . ?
O3 Nd3 N5 128.9(3) . . ?
O11 Nd3 N5 79.7(3) . . ?
N7 Nd3 N5 63.8(3) . . ?
O13 Nd3 N5 128.8(3) . . ?
O8 Nd3 N5 74.3(3) . . ?
O14 Nd3 N5 83.5(3) . . ?
N4 Nd3 N5 75.1(3) . . ?
O10 Nd3 C41 96.7(3) . . ?
O3 Nd3 C41 74.0(3) . . ?
O11 Nd3 C41 24.8(3) . . ?
N7 Nd3 C41 90.4(3) . . ?
O13 Nd3 C41 26.8(3) . . ?
O8 Nd3 C41 152.1(3) . . ?
O14 Nd3 C41 157.0(2) . . ?
N4 Nd3 C41 77.1(3) . . ?
N5 Nd3 C41 103.7(3) . . ?
O10 Nd3 C27 82.9(3) . . ?
O3 Nd3 C27 108.1(3) . . ?
O11 Nd3 C27 155.5(3) . . ?
N7 Nd3 C27 91.8(3) . . ?
O13 Nd3 C27 152.5(3) . . ?
O8 Nd3 C27 25.4(3) . . ?
O14 Nd3 C27 25.5(3) . . ?
N4 Nd3 C27 100.5(3) . . ?
N5 Nd3 C27 76.1(3) . . ?
C41 Nd3 C27 177.5(3) . . ?
O10 Nd3 Nd2 42.46(19) . . ?
O3 Nd3 Nd2 40.22(16) . . ?
O11 Nd3 Nd2 85.84(19) . . ?
N7 Nd3 Nd2 104.3(2) . . ?
O13 Nd3 Nd2 41.22(16) . . ?
O8 Nd3 Nd2 122.2(2) . . ?
O14 Nd3 Nd2 104.84(19) . . ?
N4 Nd3 Nd2 109.7(2) . . ?
N5 Nd3 Nd2 163.3(2) . . ?
C41 Nd3 Nd2 63.2(2) . . ?
C27 Nd3 Nd2 117.5(3) . . ?
O20 Nd4 O23 72.0(3) . . ?
O20 Nd4 N15 135.5(3) . . ?
O23 Nd4 N15 65.7(3) . . ?
O20 Nd4 O32 67.7(3) . . ?
O23 Nd4 O32 69.4(3) . . ?
N15 Nd4 O32 107.8(3) . . ?
O20 Nd4 N11 90.9(3) . . ?
O23 Nd4 N11 145.5(3) . . ?
N15 Nd4 N11 132.4(3) . . ?
O32 Nd4 N11 76.4(3) . . ?
O20 Nd4 O19 118.9(3) . . ?
O23 Nd4 O19 88.7(3) . . ?
N15 Nd4 O19 74.1(3) . . ?
O32 Nd4 O19 51.4(3) . . ?
N11 Nd4 O19 73.3(3) . . ?
O20 Nd4 O24 85.6(3) . . ?
O23 Nd4 O24 126.6(3) . . ?
N15 Nd4 O24 108.6(3) . . ?
O32 Nd4 O24 143.6(3) . . ?
N11 Nd4 O24 79.8(3) . . ?
O19 Nd4 O24 143.2(3) . . ?
O20 Nd4 O25 83.7(3) . . ?
O23 Nd4 O25 78.6(3) . . ?
N15 Nd4 O25 75.3(3) . . ?
O32 Nd4 O25 142.1(3) . . ?
N11 Nd4 O25 130.3(3) . . ?
O19 Nd4 O25 149.4(3) . . ?
O24 Nd4 O25 50.5(3) . . ?
O20 Nd4 N13 158.5(3) . . ?
O23 Nd4 N13 128.5(3) . . ?
N15 Nd4 N13 63.2(3) . . ?
O32 Nd4 N13 122.0(3) . . ?
N11 Nd4 N13 74.5(3) . . ?
O19 Nd4 N13 72.6(3) . . ?
O24 Nd4 N13 76.4(3) . . ?
O25 Nd4 N13 93.6(3) . . ?
O20 Nd4 C84 93.3(3) . . ?
O23 Nd4 C84 77.5(3) . . ?
N15 Nd4 C84 90.6(3) . . ?
O32 Nd4 C84 25.6(3) . . ?
N11 Nd4 C84 73.8(3) . . ?
O19 Nd4 C84 25.7(3) . . ?
O24 Nd4 C84 153.6(3) . . ?
O25 Nd4 C84 155.6(3) . . ?
N13 Nd4 C84 97.6(3) . . ?
O20 Nd4 C64 83.7(3) . . ?
O23 Nd4 C64 102.9(3) . . ?
N15 Nd4 C64 92.6(3) . . ?
O32 Nd4 C64 151.3(3) . . ?
N11 Nd4 C64 104.7(3) . . ?
O19 Nd4 C64 157.1(3) . . ?
O24 Nd4 C64 24.9(3) . . ?
O25 Nd4 C64 25.6(3) . . ?
N13 Nd4 C64 84.9(3) . . ?
C84 Nd4 C64 176.6(4) . . ?
O20 Nd4 Nd5 43.7(2) . . ?
O23 Nd4 Nd5 40.45(18) . . ?
N15 Nd4 Nd5 103.2(2) . . ?
O32 Nd4 Nd5 39.8(2) . . ?
N11 Nd4 Nd5 107.2(2) . . ?
O19 Nd4 Nd5 84.64(19) . . ?
O24 Nd4 Nd5 127.9(2) . . ?
O25 Nd4 Nd5 102.3(2) . . ?
N13 Nd4 Nd5 155.7(2) . . ?
C84 Nd4 Nd5 61.1(3) . . ?
C64 Nd4 Nd5 117.0(3) . . ?
O32 Nd5 O30 146.9(3) . . ?
O32 Nd5 O31 145.6(3) . . ?
O30 Nd5 O31 67.4(2) . . ?
O32 Nd5 O18 77.1(3) . . ?
O30 Nd5 O18 74.0(3) . . ?
O31 Nd5 O18 133.5(3) . . ?
O32 Nd5 O21 74.3(3) . . ?
O30 Nd5 O21 75.5(3) . . ?
O31 Nd5 O21 133.9(3) . . ?
O18 Nd5 O21 52.3(3) . . ?
O32 Nd5 O23 68.5(3) . . ?
O30 Nd5 O23 144.6(2) . . ?
O31 Nd5 O23 77.3(3) . . ?
O18 Nd5 O23 134.9(3) . . ?
O21 Nd5 O23 135.7(3) . . ?
O32 Nd5 O29 120.7(3) . . ?
O30 Nd5 O29 65.8(3) . . ?
O31 Nd5 O29 67.0(2) . . ?
O18 Nd5 O29 74.4(3) . . ?
O21 Nd5 O29 120.8(3) . . ?
O23 Nd5 O29 98.8(3) . . ?
O32 Nd5 O33 108.4(3) . . ?
O30 Nd5 O33 74.3(3) . . ?
O31 Nd5 O33 72.0(3) . . ?
O18 Nd5 O33 121.1(3) . . ?
O21 Nd5 O33 72.3(3) . . ?
O23 Nd5 O33 97.4(3) . . ?
O29 Nd5 O33 130.9(3) . . ?
O32 Nd5 O26 73.1(3) . . ?
O30 Nd5 O26 112.3(3) . . ?
O31 Nd5 O26 98.7(3) . . ?
O18 Nd5 O26 72.8(3) . . ?
O21 Nd5 O26 120.7(3) . . ?
O23 Nd5 O26 70.0(3) . . ?
O29 Nd5 O26 49.2(3) . . ?
O33 Nd5 O26 166.1(3) . . ?
O32 Nd5 O20 63.7(3) . . ?
O30 Nd5 O20 121.6(3) . . ?
O31 Nd5 O20 99.3(3) . . ?
O18 Nd5 O20 123.1(3) . . ?
O21 Nd5 O20 77.4(3) . . ?
O23 Nd5 O20 65.2(3) . . ?
O29 Nd5 O20 161.6(3) . . ?
O33 Nd5 O20 48.3(3) . . ?
O26 Nd5 O20 126.0(3) . . ?
O32 Nd5 C71 75.7(3) . . ?
O30 Nd5 C71 71.3(3) . . ?
O31 Nd5 C71 138.7(3) . . ?
O18 Nd5 C71 26.4(3) . . ?
O21 Nd5 C71 26.0(3) . . ?
O23 Nd5 C71 144.1(3) . . ?
O29 Nd5 C71 97.2(3) . . ?
O33 Nd5 C71 96.1(3) . . ?
O26 Nd5 C71 97.7(3) . . ?
O20 Nd5 C71 101.2(3) . . ?
O32 Nd5 Nd6 158.9(2) . . ?
O30 Nd5 Nd6 41.24(17) . . ?
O31 Nd5 Nd6 38.67(17) . . ?
O18 Nd5 Nd6 94.9(2) . . ?
O21 Nd5 Nd6 116.4(2) . . ?
O23 Nd5 Nd6 106.82(17) . . ?
O29 Nd5 Nd6 38.41(17) . . ?
O33 Nd5 Nd6 92.5(2) . . ?
O26 Nd5 Nd6 85.9(2) . . ?
O20 Nd5 Nd6 134.53(18) . . ?
C71 Nd5 Nd6 105.7(3) . . ?
O29 Nd6 O31 71.8(3) . . ?
O29 Nd6 O27 120.6(3) . . ?
O31 Nd6 O27 86.4(3) . . ?
O29 Nd6 N16 134.1(3) . . ?
O31 Nd6 N16 65.6(3) . . ?
O27 Nd6 N16 73.7(3) . . ?
O29 Nd6 O30 68.5(3) . . ?
O31 Nd6 O30 68.2(2) . . ?
O27 Nd6 O30 52.1(3) . . ?
N16 Nd6 O30 108.8(3) . . ?
O29 Nd6 N12 92.4(3) . . ?
O31 Nd6 N12 146.4(3) . . ?
O27 Nd6 N12 76.3(3) . . ?
N16 Nd6 N12 133.0(3) . . ?
O30 Nd6 N12 78.5(3) . . ?
O29 Nd6 O28 83.9(3) . . ?
O31 Nd6 O28 80.5(3) . . ?
O27 Nd6 O28 146.9(3) . . ?
N16 Nd6 O28 73.2(3) . . ?
O30 Nd6 O28 143.2(3) . . ?
N12 Nd6 O28 128.3(3) . . ?
O29 Nd6 O22 81.3(3) . . ?
O31 Nd6 O22 126.5(3) . . ?
O27 Nd6 O22 146.4(3) . . ?
N16 Nd6 O22 110.8(3) . . ?
O30 Nd6 O22 140.3(3) . . ?
N12 Nd6 O22 77.6(4) . . ?
O28 Nd6 O22 50.7(3) . . ?
O29 Nd6 N14 155.7(3) . . ?
O31 Nd6 N14 128.7(3) . . ?
O27 Nd6 N14 77.8(3) . . ?
N16 Nd6 N14 63.1(3) . . ?
O30 Nd6 N14 127.7(3) . . ?
N12 Nd6 N14 75.8(3) . . ?
O28 Nd6 N14 86.9(3) . . ?
O22 Nd6 N14 75.4(3) . . ?
O29 Nd6 C49 82.2(4) . . ?
O31 Nd6 C49 103.5(5) . . ?
O27 Nd6 C49 157.2(4) . . ?
N16 Nd6 C49 91.6(4) . . ?
O30 Nd6 C49 150.6(4) . . ?
N12 Nd6 C49 103.3(5) . . ?
O28 Nd6 C49 25.0(4) . . ?
O22 Nd6 C49 25.7(4) . . ?
N14 Nd6 C49 80.1(5) . . ?
O29 Nd6 C83 94.9(3) . . ?
O31 Nd6 C83 75.8(3) . . ?
O27 Nd6 C83 25.7(3) . . ?
N16 Nd6 C83 90.7(3) . . ?
O30 Nd6 C83 26.5(3) . . ?
N12 Nd6 C83 76.4(3) . . ?
O28 Nd6 C83 155.3(3) . . ?
O22 Nd6 C83 153.6(3) . . ?
N14 Nd6 C83 102.6(3) . . ?
C49 Nd6 C83 177.1(5) . . ?
O29 Nd6 Nd5 42.5(2) . . ?
O31 Nd6 Nd5 40.40(17) . . ?
O27 Nd6 Nd5 86.0(2) . . ?
N16 Nd6 Nd5 104.3(2) . . ?
O30 Nd6 Nd5 40.63(19) . . ?
N12 Nd6 Nd5 108.8(2) . . ?
O28 Nd6 Nd5 102.6(2) . . ?
O22 Nd6 Nd5 122.7(3) . . ?
N14 Nd6 Nd5 161.7(2) . . ?
C49 Nd6 Nd5 114.9(4) . . ?
C83 Nd6 Nd5 62.7(3) . . ?
C31 C1 H1A 109.5 . . ?
C31 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C31 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N6 C2 C13 109.1(10) . . ?
N6 C2 H2A 109.9 . . ?
C13 C2 H2A 109.9 . . ?
N6 C2 H2B 109.9 . . ?
C13 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C9 C3 H3A 109.5 . . ?
C9 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C9 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C27 C4 H4A 109.5 . . ?
C27 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C27 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C12 C5 C17 119.4(12) . . ?
C12 C5 H5A 120.3 . . ?
C17 C5 H5A 120.3 . . ?
C32 C6 C10 121.0(13) . . ?
C32 C6 H6A 119.5 . . ?
C10 C6 H6A 119.5 . . ?
O5 C7 O1 121.3(14) . . ?
O5 C7 C8 117.2(14) . . ?
O1 C7 C8 121.4(12) . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8D 109.5 . . ?
H8B C8 H8D 109.5 . . ?
H8C C8 H8D 109.5 . . ?
O4 C9 O15 122.4(11) . . ?
O4 C9 C3 122.7(14) . . ?
O15 C9 C3 114.7(14) . . ?
O4 C9 Nd2 61.8(6) . . ?
O15 C9 Nd2 60.9(6) . . ?
C3 C9 Nd2 175.6(13) . . ?
C44 C10 C6 122.5(12) . . ?
C44 C10 H10A 118.7 . . ?
C6 C10 H10A 118.7 . . ?
C34 C11 C24 120.7(13) . . ?
C34 C11 H11A 119.6 . . ?
C24 C11 H11A 119.6 . . ?
C5 C12 C19 120.9(12) . . ?
C5 C12 H12A 119.6 . . ?
C19 C12 H12A 119.6 . . ?
C14 C13 C2 114.5(11) . . ?
C14 C13 H13A 108.6 . . ?
C2 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C2 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C16 C14 N2 109.4(11) . . ?
C16 C14 C13 127.8(11) . . ?
N2 C14 C13 122.8(10) . . ?
C24 C15 C35 120.3(11) . . ?
C24 C15 H15A 119.8 . . ?
C35 C15 H15A 119.8 . . ?
C14 C16 N1 106.9(11) . . ?
C14 C16 H16A 126.5 . . ?
N1 C16 H16A 126.5 . . ?
C44 C17 C20 120.4(11) . . ?
C44 C17 C5 123.7(12) . . ?
C20 C17 C5 115.9(12) . . ?
C38 C18 H18A 109.5 . . ?
C38 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C38 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C12 121.9(12) . . ?
N3 C19 C37 117.2(10) . . ?
C12 C19 C37 120.8(11) . . ?
N3 C20 C17 123.1(11) . . ?
N3 C20 C32 117.2(10) . . ?
C17 C20 C32 119.7(11) . . ?
N1 C21 N2 110.0(11) . . ?
N1 C21 H21A 125.0 . . ?
N2 C21 H21A 125.0 . . ?
C25 C22 C33 123.8(12) . . ?
C25 C22 H22A 117.9 . . ?
C33 C22 H22A 118.1 . . ?
N8 C23 N4 111.5(11) . . ?
N8 C23 H23A 124.2 . . ?
N4 C23 H23A 124.2 . . ?
C15 C24 C11 123.1(12) . . ?
C15 C24 H24A 118.4 . . ?
C11 C24 H24A 118.4 . . ?
C22 C25 C35 117.1(10) . . ?
C22 C25 H25A 121.5 . . ?
C35 C25 H25A 121.5 . . ?
O16 C26 O10 120.2(11) . . ?
O16 C26 C36 121.9(12) . . ?
O10 C26 C36 117.9(12) . . ?
O16 C26 Nd2 60.0(6) . . ?
O10 C26 Nd2 60.2(6) . . ?
C36 C26 Nd2 177.4(11) . . ?
O8 C27 O14 120.1(11) . . ?
O8 C27 C4 119.8(13) . . ?
O14 C27 C4 119.0(12) . . ?
O8 C27 Nd3 60.2(6) . . ?
O14 C27 Nd3 60.3(6) . . ?
C4 C27 Nd3 175.9(13) . . ?
N8 C28 C39 104.9(10) . . ?
N8 C28 H28A 127.6 . . ?
C39 C28 H28A 127.6 . . ?
N7 C29 C35 120.3(11) . . ?
N7 C29 C34 115.7(9) . . ?
C35 C29 C34 124.1(11) . . ?
C41 C30 H30A 109.5 . . ?
C41 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C41 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 O12 118.6(10) . . ?
O2 C31 C1 122.2(12) . . ?
O12 C31 C1 119.2(11) . . ?
O2 C31 Nd1 60.0(6) . . ?
O12 C31 Nd1 58.8(5) . . ?
C1 C31 Nd1 175.9(11) . . ?
O9 C32 C6 124.0(11) . . ?
O9 C32 C20 118.0(10) . . ?
C6 C32 C20 118.0(11) . . ?
N7 C33 C22 118.6(11) . . ?
N7 C33 C42 116.8(10) . . ?
C22 C33 C42 124.5(11) . . ?
O3 C34 C11 124.4(11) . . ?
O3 C34 C29 118.8(10) . . ?
C11 C34 C29 116.7(10) . . ?
C25 C35 C29 120.2(11) . . ?
C25 C35 C15 124.8(11) . . ?
C29 C35 C15 115.1(11) . . ?
C26 C36 H36A 109.5 . . ?
C26 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C26 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 C19 115.7(10) . . ?
N6 C37 H37A 122.3 . . ?
C19 C37 H37A 122.0 . . ?
O6 C38 O7 118.8(11) . . ?
O6 C38 C18 122.1(12) . . ?
O7 C38 C18 119.1(12) . . ?
O6 C38 Nd1 59.5(6) . . ?
O7 C38 Nd1 59.3(6) . . ?
C18 C38 Nd1 177.9(10) . . ?
N4 C39 C28 107.8(10) . . ?
N4 C39 C43 126.4(10) . . ?
C28 C39 C43 125.4(10) . . ?
N5 C40 C43 110.2(8) . . ?
N5 C40 H40A 109.6 . . ?
C43 C40 H40A 109.6 . . ?
N5 C40 H40B 109.6 . . ?
C43 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
O11 C41 O13 120.7(9) . . ?
O11 C41 C30 121.0(10) . . ?
O13 C41 C30 118.2(10) . . ?
O11 C41 Nd3 59.9(5) . . ?
O13 C41 Nd3 60.9(5) . . ?
C30 C41 Nd3 173.8(7) . . ?
N5 C42 C33 118.9(11) . . ?
N5 C42 H42A 120.5 . . ?
C33 C42 H42A 120.5 . . ?
C39 C43 C40 114.5(10) . . ?
C39 C43 H43A 108.6 . . ?
C40 C43 H43A 108.6 . . ?
C39 C43 H43B 108.6 . . ?
C40 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C10 C44 C17 118.1(11) . . ?
C10 C44 H44A 120.9 . . ?
C17 C44 H44A 120.9 . . ?
C49 C45 H45A 109.5 . . ?
C49 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C49 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C54 C46 H46A 109.5 . . ?
C54 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C54 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C71 C47 H47A 109.5 . . ?
C71 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C71 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C84 C48 H48A 109.5 . . ?
C84 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C84 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O28 C49 O22 124.5(17) . . ?
O28 C49 C45 115.9(18) . . ?
O22 C49 C45 118.7(19) . . ?
O28 C49 Nd6 61.7(9) . . ?
O22 C49 Nd6 62.9(9) . . ?
C45 C49 Nd6 171.1(17) . . ?
N13 C50 C55 109.0(11) . . ?
N13 C50 H50A 109.9 . . ?
C55 C50 H50A 109.9 . . ?
N13 C50 H50B 109.9 . . ?
C55 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
O23 C51 C65 124.1(12) . . ?
O23 C51 C81 119.2(10) . . ?
C65 C51 C81 116.7(10) . . ?
N14 C52 C70 111.7(10) . . ?
N14 C52 H52A 109.3 . . ?
C70 C52 H52A 109.3 . . ?
N14 C52 H52B 109.3 . . ?
C70 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C83 C53 H53A 106.5 . . ?
C83 C53 H53B 108.9 . . ?
H53A C53 H53B 109.5 . . ?
C83 C53 H53C 113.0 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O33 C54 O20 120.1(12) . . ?
O33 C54 C46 122.1(13) . . ?
O20 C54 C46 117.4(13) . . ?
C79 C55 C50 115.0(11) . . ?
C79 C55 H55A 108.5 . . ?
C50 C55 H55A 108.5 . . ?
C79 C55 H55B 108.5 . . ?
C50 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C64 C56 H56A 109.5 . . ?
C64 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C64 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C67 121.0(12) . . ?
C58 C57 H57A 119.5 . . ?
C67 C57 H57A 119.5 . . ?
C57 C58 C76 117.1(13) . . ?
C57 C58 H58A 121.5 . . ?
C76 C58 H58A 121.5 . . ?
C63 C59 C82 120.6(13) . . ?
C63 C59 H59A 119.7 . . ?
C82 C59 H59A 119.7 . . ?
O29 C60 O26 118.9(12) . . ?
O29 C60 C85 120.7(14) . . ?
O26 C60 C85 120.3(14) . . ?
N13 C61 C76 116.7(11) . . ?
N13 C61 H61A 121.7 . . ?
C76 C61 H61A 121.7 . . ?
C78 C62 C77 120.6(13) . . ?
C78 C62 H62A 119.7 . . ?
C77 C62 H62A 119.7 . . ?
C59 C63 C87 120.3(11) . . ?
C59 C63 H63A 119.8 . . ?
C87 C63 H63A 119.8 . . ?
O24 C64 O25 120.4(11) . . ?
O24 C64 C56 120.9(11) . . ?
O25 C64 C56 118.8(11) . . ?
O24 C64 Nd4 60.1(6) . . ?
O25 C64 Nd4 60.3(6) . . ?
C56 C64 Nd4 177.9(10) . . ?
C51 C65 C66 120.7(13) . . ?
C51 C65 H65A 119.7 . . ?
C66 C65 H65A 119.7 . . ?
C68 C66 C65 122.8(12) . . ?
C68 C66 H66A 118.6 . . ?
C65 C66 H66A 118.6 . . ?
C57 C67 C81 116.7(12) . . ?
C57 C67 C68 124.5(12) . . ?
C81 C67 C68 118.8(13) . . ?
C66 C68 C67 119.3(11) . . ?
C66 C68 H68A 120.4 . . ?
C67 C68 H68A 120.4 . . ?
C77 C69 C87 119.6(12) . . ?
C77 C69 H69A 120.2 . . ?
C87 C69 H69A 120.2 . . ?
C75 C70 C52 119.4(11) . . ?
C75 C70 H70A 107.5 . . ?
C52 C70 H70A 107.5 . . ?
C75 C70 H70B 107.5 . . ?
C52 C70 H70B 107.5 . . ?
H70A C70 H70B 107.0 . . ?
O21 C71 O18 121.2(10) . . ?
O21 C71 C47 120.5(13) . . ?
O18 C71 C47 118.3(13) . . ?
O21 C71 Nd5 61.1(6) . . ?
O18 C71 Nd5 60.5(6) . . ?
C47 C71 Nd5 175.9(11) . . ?
C79 C72 N9 106.3(11) . . ?
C79 C72 H72A 126.9 . . ?
N9 C72 H72A 126.9 . . ?
N12 C73 N10 113.2(11) . . ?
N12 C73 H73A 123.4 . . ?
N10 C73 H73A 123.4 . . ?
C75 C74 N10 106.4(10) . . ?
C75 C74 H74A 126.8 . . ?
N10 C74 H74A 126.8 . . ?
C74 C75 N12 110.1(11) . . ?
C74 C75 C70 129.2(12) . . ?
N12 C75 C70 120.6(10) . . ?
N15 C76 C58 123.0(12) . . ?
N15 C76 C61 116.5(11) . . ?
C58 C76 C61 120.4(12) . . ?
C69 C77 C62 122.4(13) . . ?
C69 C77 H77A 118.8 . . ?
C62 C77 H77A 118.8 . . ?
O31 C78 C62 124.9(12) . . ?
O31 C78 C86 116.8(11) . . ?
C62 C78 C86 118.3(11) . . ?
C72 C79 N11 109.9(12) . . ?
C72 C79 C55 127.8(12) . . ?
N11 C79 C55 122.0(10) . . ?
N9 C80 N11 112.8(12) . . ?
N9 C80 H80A 123.6 . . ?
N11 C80 H80A 123.6 . . ?
N15 C81 C67 123.0(12) . . ?
N15 C81 C51 115.3(9) . . ?
C67 C81 C51 121.8(11) . . ?
N16 C82 C88 116.3(11) . . ?
N16 C82 C59 119.5(13) . . ?
C88 C82 C59 124.1(12) . . ?
O27 C83 O30 121.0(11) . . ?
O27 C83 C53 119.8(12) . . ?
O30 C83 C53 118.9(12) . . ?
O27 C83 Nd6 60.3(6) . . ?
O30 C83 Nd6 60.8(6) . . ?
C53 C83 Nd6 173.0(8) . . ?
O32 C84 O19 121.8(12) . . ?
O32 C84 C48 119.8(12) . . ?
O19 C84 C48 118.3(12) . . ?
O32 C84 Nd4 60.4(6) . . ?
O19 C84 Nd4 61.5(7) . . ?
C48 C84 Nd4 176.8(10) . . ?
C60 C85 H33A 109.5 . . ?
C60 C85 H33B 109.5 . . ?
H33A C85 H33B 109.5 . . ?
C60 C85 H33C 109.5 . . ?
H33A C85 H33C 109.5 . . ?
H33B C85 H33C 109.5 . . ?
N16 C86 C78 117.9(9) . . ?
N16 C86 C87 120.7(11) . . ?
C78 C86 C87 121.5(11) . . ?
C63 C87 C69 125.0(12) . . ?
C63 C87 C86 117.5(12) . . ?
C69 C87 C86 117.5(12) . . ?
N14 C88 C82 121.7(12) . . ?
N14 C88 H88A 119.2 . . ?
C82 C88 H88A 119.2 . . ?
O17 C89 H89A 109.5 . . ?
O17 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O17 C89 H99C 109.5 . . ?
H89A C89 H99C 109.5 . . ?
H89B C89 H99C 109.5 . . ?
O35 C90 H90A 109.5 . . ?
O35 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
O35 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O34 C91 H91A 109.5 . . ?
O34 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
O34 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O37 C92 H92A 109.5 . . ?
O37 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O37 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O38 C93 H93A 109.5 . . ?
O38 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
O38 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C21 N1 C16 107.3(10) . . ?
C21 N1 H1D 126.3 . . ?
C16 N1 H1D 126.3 . . ?
C21 N2 C14 106.4(10) . . ?
C21 N2 Nd1 116.8(8) . . ?
C14 N2 Nd1 131.1(8) . . ?
C19 N3 C20 118.8(10) . . ?
C19 N3 Nd1 123.8(8) . . ?
C20 N3 Nd1 117.3(7) . . ?
C23 N4 C39 107.5(10) . . ?
C23 N4 Nd3 121.0(8) . . ?
C39 N4 Nd3 131.2(7) . . ?
C42 N5 C40 117.4(10) . . ?
C42 N5 Nd3 119.1(8) . . ?
C40 N5 Nd3 123.5(6) . . ?
C37 N6 C2 117.8(10) . . ?
C37 N6 Nd1 121.0(8) . . ?
C2 N6 Nd1 121.2(7) . . ?
C33 N7 C29 119.9(9) . . ?
C33 N7 Nd3 121.3(7) . . ?
C29 N7 Nd3 118.8(7) . . ?
C23 N8 C28 108.3(10) . . ?
C23 N8 H8A 125.9 . . ?
C28 N8 H8A 125.9 . . ?
C80 N9 C72 106.8(10) . . ?
C80 N9 H9A 126.6 . . ?
C72 N9 H9A 126.6 . . ?
C73 N10 C74 106.7(10) . . ?
C73 N10 H10B 126.6 . . ?
C74 N10 H10B 126.6 . . ?
C80 N11 C79 104.1(10) . . ?
C80 N11 Nd4 119.7(8) . . ?
C79 N11 Nd4 133.2(8) . . ?
C73 N12 C75 103.5(10) . . ?
C73 N12 Nd6 123.0(9) . . ?
C75 N12 Nd6 133.5(8) . . ?
C61 N13 C50 117.1(11) . . ?
C61 N13 Nd4 121.5(8) . . ?
C50 N13 Nd4 121.4(8) . . ?
C88 N14 C52 119.5(11) . . ?
C88 N14 Nd6 117.4(9) . . ?
C52 N14 Nd6 123.1(7) . . ?
C76 N15 C81 118.9(10) . . ?
C76 N15 Nd4 122.1(8) . . ?
C81 N15 Nd4 118.8(8) . . ?
C82 N16 C86 121.3(10) . . ?
C82 N16 Nd6 121.3(8) . . ?
C86 N16 Nd6 117.3(7) . . ?
C7 O1 Nd2 97.4(8) . . ?
C31 O2 Nd1 94.6(7) . . ?
C34 O3 Nd3 121.3(6) . . ?
C34 O3 Nd2 136.2(6) . . ?
Nd3 O3 Nd2 101.1(2) . . ?
C9 O4 Nd2 92.2(7) . . ?
C7 O5 Nd1 159.0(9) . . ?
C7 O5 Nd2 92.8(9) . . ?
Nd1 O5 Nd2 98.3(3) . . ?
C38 O6 Nd1 95.6(7) . . ?
C38 O7 Nd1 95.0(7) . . ?
C27 O8 Nd3 94.5(7) . . ?
C32 O9 Nd1 121.2(6) . . ?
C32 O9 Nd2 131.8(6) . . ?
Nd1 O9 Nd2 101.6(2) . . ?
C26 O10 Nd3 158.0(7) . . ?
C26 O10 Nd2 94.4(7) . . ?
Nd3 O10 Nd2 99.3(3) . . ?
C41 O11 Nd3 95.3(6) . . ?
C31 O12 Nd2 135.5(7) . . ?
C31 O12 Nd1 94.9(6) . . ?
Nd2 O12 Nd1 100.5(3) . . ?
C41 O13 Nd3 92.3(6) . . ?
C41 O13 Nd2 136.8(6) . . ?
Nd3 O13 Nd2 97.6(2) . . ?
C27 O14 Nd3 94.2(7) . . ?
C9 O15 Nd2 92.6(7) . . ?
C26 O16 Nd2 95.9(7) . . ?
C89 O17 H17B 109.5 . . ?
C71 O18 Nd5 93.1(7) . . ?
C84 O19 Nd4 92.8(8) . . ?
C54 O20 Nd4 159.7(8) . . ?
C54 O20 Nd5 92.7(8) . . ?
Nd4 O20 Nd5 98.8(3) . . ?
C71 O21 Nd5 92.9(7) . . ?
C49 O22 Nd6 91.4(10) . . ?
C51 O23 Nd4 120.9(7) . . ?
C51 O23 Nd5 133.9(7) . . ?
Nd4 O23 Nd5 101.2(3) . . ?
C64 O24 Nd4 95.0(7) . . ?
C64 O25 Nd4 94.1(7) . . ?
C60 O26 Nd5 94.5(8) . . ?
C83 O27 Nd6 94.0(7) . . ?
C49 O28 Nd6 93.3(10) . . ?
C60 O29 Nd6 155.2(8) . . ?
C60 O29 Nd5 97.3(8) . . ?
Nd6 O29 Nd5 99.1(3) . . ?
C83 O30 Nd5 138.1(7) . . ?
C83 O30 Nd6 92.8(7) . . ?
Nd5 O30 Nd6 98.1(3) . . ?
C78 O31 Nd6 122.3(7) . . ?
C78 O31 Nd5 134.0(7) . . ?
Nd6 O31 Nd5 100.9(2) . . ?
C84 O32 Nd5 137.2(8) . . ?
C84 O32 Nd4 94.0(7) . . ?
Nd5 O32 Nd4 99.5(3) . . ?
C54 O33 Nd5 98.8(8) . . ?
C91 O34 H34A 109.5 . . ?
C90 O35 H35A 114.8 . . ?
H36D O36 H36E 117.9 . . ?
C92 O37 H37B 124.6 . . ?
C93 O38 H38A 102.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1D O25 0.86 2.00 2.820(13) 160.0 2_665
N8 H8A O28 0.86 1.96 2.803(12) 168.4 2_565
N9 H9A O7 0.86 1.96 2.779(13) 159.1 2_675
N10 H10B O14 0.86 1.97 2.826(12) 170.0 2_575
O17 H17B O24 0.82 1.94 2.714(13) 156.5 .
O34 H34A O6 0.82 1.94 2.739(14) 165.7 .
O35 H35A O8 0.93 1.80 2.715(15) 166.0 .
O36 H36D O34 0.82 2.01 2.799(18) 160.3 1_455
O36 H36E O17 0.80 1.98 2.767(18) 167.1 1_556
O37 H37B O18 0.95 1.98 2.79(2) 142.1 .
O38 H38A O22 0.84 1.89 2.699(19) 161.5 .

_diffrn_measured_fraction_theta_max 0.830
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         4.991
_refine_diff_density_min         -3.331
_refine_diff_density_rms         0.251
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1037101'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46.50 H57 N8 O18.50 Tb3'
_chemical_formula_weight         1500.76

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.8042(7)
_cell_length_b                   17.6752(6)
_cell_length_c                   19.4071(11)
_cell_angle_alpha                69.390(4)
_cell_angle_beta                 82.993(4)
_cell_angle_gamma                89.895(3)
_cell_volume                     5349.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    4622
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      30.17

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2840
_exptl_absorpt_coefficient_mu    3.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64432
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_sigmaI/netI    0.1237
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         26.37
_reflns_number_total             21817
_reflns_number_gt                11977
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
#  "Dfix command had been applied to make the C53-C72,
#  C1-C18 H6a...H31a atoms in the reasonable range and geometry. 
#  Isor command had been used for O16, O15, O30 to prevent 
# them from NPD. "


; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.207 0.761 0.501 114 32 ' '
2 0.224 0.641 0.965 48 14 ' '
3 0.391 0.193 0.998 120 33 ' '
4 0.609 0.807 0.002 120 33 ' '
5 0.775 0.359 0.035 48 14 ' '
6 0.793 0.239 0.499 114 31 ' '
_platon_squeeze_details          
;
The unit cell contains ten ethanol molecules which have been treated as 
a diffuse contribution to the overall scattering without specific atom 
positions by squeeze/platon.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1018P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21817
_refine_ls_number_parameters     1279
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0884
_refine_ls_wR_factor_ref         0.2518
_refine_ls_wR_factor_gt          0.2148
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.50254(4) 0.49280(4) 0.27746(3) 0.04908(18) Uani 1 1 d . . .
Tb4 Tb 0.57877(4) 0.99172(4) 0.27592(4) 0.05263(19) Uani 1 1 d . . .
Tb3 Tb 0.08615(4) 0.50274(5) 0.23697(4) 0.0662(2) Uani 1 1 d . . .
Tb2 Tb 0.29588(4) 0.55910(4) 0.26298(4) 0.0549(2) Uani 1 1 d . . .
Tb6 Tb 1.00958(4) 1.00341(5) 0.24054(4) 0.0664(2) Uani 1 1 d . . .
Tb5 Tb 0.78793(4) 1.05870(4) 0.26172(4) 0.0599(2) Uani 1 1 d . . .
C1 C 0.3075(13) 0.7948(10) 0.2710(11) 0.117(7) Uani 1 1 d D . .
H1A H 0.2931 0.8324 0.2254 0.176 Uiso 1 1 calc R . .
H1B H 0.3628 0.8046 0.2743 0.176 Uiso 1 1 calc R . .
H1C H 0.2743 0.8017 0.3122 0.176 Uiso 1 1 calc R . .
C2 C 0.3247(9) 0.4124(10) 0.1583(8) 0.073(4) Uani 1 1 d . . .
H2A H 0.3639 0.4207 0.1852 0.087 Uiso 1 1 calc R . .
C3 C 0.0776(10) 0.3953(9) 0.0474(9) 0.080(4) Uani 1 1 d . . .
H3A H 0.0386 0.3882 0.0198 0.096 Uiso 1 1 calc R . .
C4 C 0.3455(10) 0.3770(9) 0.1053(9) 0.079(5) Uani 1 1 d . . .
H4A H 0.3987 0.3640 0.0974 0.095 Uiso 1 1 calc R . .
C5 C 0.2940(11) 0.3607(11) 0.0657(10) 0.087(5) Uani 1 1 d . . .
H5A H 0.3096 0.3337 0.0332 0.105 Uiso 1 1 calc R . .
C6 C 0.3715(8) 0.5438(8) 0.4630(8) 0.077(5) Uani 1 1 d . . .
H6A H 0.3890 0.5923 0.4694 0.116 Uiso 1 1 d RD . .
H6B H 0.3771 0.4980 0.5068 0.116 Uiso 1 1 d R . .
H6C H 0.3162 0.5472 0.4547 0.116 Uiso 1 1 d R . .
C7 C -0.1038(9) 0.6154(11) 0.1575(10) 0.088(5) Uani 1 1 d . . .
H7A H -0.0735 0.6382 0.1084 0.106 Uiso 1 1 calc R . .
H7B H -0.1577 0.6348 0.1544 0.106 Uiso 1 1 calc R . .
C8 C 0.2646(11) 0.2406(10) 0.4097(8) 0.082(5) Uani 1 1 d . . .
H8A H 0.2125 0.2185 0.4246 0.098 Uiso 1 1 calc R . .
C9 C 0.1560(10) 0.3722(11) 0.0361(9) 0.085(5) Uani 1 1 d . . .
H9A H 0.1680 0.3471 0.0016 0.102 Uiso 1 1 calc R . .
C10 C 0.2173(10) 0.3846(9) 0.0737(8) 0.073(4) Uani 1 1 d . . .
C11 C -0.0654(8) 0.6452(10) 0.2101(8) 0.075(5) Uani 1 1 d . . .
C12 C 0.0601(10) 0.4296(10) 0.1020(9) 0.080(4) Uani 1 1 d . . .
C13 C 0.4740(9) 0.1890(9) 0.4436(8) 0.070(4) Uani 1 1 d . . .
H13A H 0.4700 0.1342 0.4723 0.084 Uiso 1 1 calc R . .
C14 C 0.5487(10) 0.2309(9) 0.4240(9) 0.081(5) Uani 1 1 d . . .
H14A H 0.5947 0.2038 0.4388 0.097 Uiso 1 1 d RD . .
C15 C 0.4049(9) 0.2299(8) 0.4197(8) 0.065(4) Uani 1 1 d . . .
C16 C -0.0862(9) 0.7118(10) 0.2288(11) 0.092(6) Uani 1 1 d . . .
H16A H -0.1271 0.7464 0.2123 0.110 Uiso 1 1 calc R . .
C17 C 0.1931(8) 0.4187(9) 0.1275(7) 0.064(4) Uani 1 1 d . . .
C18 C 0.2964(11) 0.7180(9) 0.2726(10) 0.081(5) Uani 1 1 d DU . .
C19 C 0.4252(8) 0.5357(8) 0.3954(7) 0.055(3) Uani 1 1 d . . .
C20 C 0.5549(9) 0.3117(9) 0.3827(8) 0.069(4) Uani 1 1 d . . .
C21 C 0.7119(7) 0.5534(9) 0.3223(9) 0.076(4) Uani 1 1 d . . .
H21A H 0.6956 0.5357 0.3755 0.091 Uiso 1 1 calc R . .
H21B H 0.7670 0.5744 0.3129 0.091 Uiso 1 1 calc R . .
C22 C 0.2489(8) 0.4355(7) 0.1721(8) 0.060(3) Uani 1 1 d . . .
C23 C 1.2174(13) 1.1267(14) 0.1609(12) 0.122(7) Uani 1 1 d U . .
H23A H 1.1967 1.1509 0.1138 0.146 Uiso 1 1 calc R . .
H23B H 1.2720 1.1479 0.1547 0.146 Uiso 1 1 calc R . .
C24 C 0.6290(9) 0.3605(9) 0.3626(8) 0.069(4) Uani 1 1 d . . .
H24A H 0.6756 0.3373 0.3802 0.083 Uiso 1 1 calc R . .
C25 C 0.4180(8) 0.3132(7) 0.3738(7) 0.052(3) Uani 1 1 d . . .
C26 C 0.1599(13) 0.4854(10) 0.3986(11) 0.092(5) Uani 1 1 d U . .
C27 C 0.6755(9) 0.7038(9) 0.2627(8) 0.068(4) Uani 1 1 d . . .
H27A H 0.7222 0.7292 0.2666 0.082 Uiso 1 1 calc R . .
C28 C 0.6319(14) 0.4275(14) 0.1001(12) 0.162(11) Uani 1 1 d . . .
H28A H 0.6192 0.4589 0.0516 0.243 Uiso 1 1 calc R . .
H28B H 0.6208 0.3711 0.1099 0.243 Uiso 1 1 calc R . .
H28C H 0.6878 0.4362 0.1023 0.243 Uiso 1 1 calc R . .
C29 C 0.5297(11) 0.9472(10) 0.1588(8) 0.076(4) Uani 1 1 d . . .
C30 C 0.4988(8) 0.8107(9) 0.3833(8) 0.064(4) Uani 1 1 d . . .
C31 C 0.4933(11) 0.7332(7) 0.4272(8) 0.086(5) Uani 1 1 d . . .
H31A H 0.4429 0.7070 0.4435 0.103 Uiso 1 1 d RD . .
C32 C 0.5610(11) 0.6894(8) 0.4440(8) 0.083(5) Uani 1 1 d . . .
H32A H 0.5567 0.6338 0.4698 0.100 Uiso 1 1 calc R . .
C33 C 0.6362(9) 0.7304(7) 0.4213(7) 0.060(3) Uani 1 1 d . . .
C34 C 0.7066(10) 0.6925(9) 0.4382(9) 0.079(4) Uani 1 1 d . . .
H34A H 0.7062 0.6381 0.4678 0.095 Uiso 1 1 calc R . .
C35 C 0.7797(12) 0.7387(9) 0.4090(9) 0.084(5) Uani 1 1 d . . .
H35A H 0.8281 0.7147 0.4200 0.101 Uiso 1 1 calc R . .
C36 C 0.7797(9) 0.8211(9) 0.3633(8) 0.067(4) Uani 1 1 d . . .
H36A H 0.8285 0.8499 0.3437 0.080 Uiso 1 1 calc R . .
C37 C 0.4280(7) 0.8599(8) 0.3611(8) 0.061(3) Uani 1 1 d . . .
H37A H 0.3767 0.8356 0.3762 0.073 Uiso 1 1 calc R . .
C38 C 0.6377(7) 0.8128(7) 0.3744(7) 0.050(3) Uani 1 1 d . . .
C39 C 0.7098(8) 0.8598(7) 0.3471(8) 0.057(3) Uani 1 1 d . . .
C40 C 0.7202(10) 1.0953(9) 0.1212(10) 0.077(4) Uani 1 1 d . . .
C41 C 0.7899(11) 0.8754(9) 0.1059(9) 0.084(5) Uani 1 1 d . . .
H41A H 0.7395 0.8600 0.0988 0.100 Uiso 1 1 calc R . .
C42 C 0.2769(7) 0.3224(8) 0.3610(8) 0.062(4) Uani 1 1 d . . .
H42A H 0.2341 0.3504 0.3394 0.074 Uiso 1 1 calc R . .
C43 C 0.9331(10) 0.8910(9) 0.0733(8) 0.073(4) Uani 1 1 d . . .
C44 C 0.9380(10) 0.9245(8) 0.1278(8) 0.069(4) Uani 1 1 d . . .
C45 C 1.0841(17) 0.7792(14) 0.3926(13) 0.183(14) Uani 1 1 d . . .
H45A H 1.0482 0.7358 0.3952 0.275 Uiso 1 1 calc R . .
H45B H 1.0817 0.7835 0.4407 0.275 Uiso 1 1 calc R . .
H45C H 1.1379 0.7684 0.3766 0.275 Uiso 1 1 calc R . .
C46 C 0.6231(8) 1.0345(8) 0.3949(8) 0.059(3) Uani 1 1 d . . .
C47 C 1.0772(10) 0.9448(10) 0.0960(10) 0.084(5) Uani 1 1 d . . .
C48 C 1.0731(11) 0.9110(11) 0.0399(8) 0.082(5) Uani 1 1 d . . .
H48A H 1.1204 0.9067 0.0113 0.099 Uiso 1 1 calc R . .
C49 C 1.1482(10) 0.9749(12) 0.1133(10) 0.093(6) Uani 1 1 d . . .
H49A H 1.1973 0.9751 0.0853 0.112 Uiso 1 1 calc R . .
C50 C 0.8583(12) 0.8648(11) 0.0622(10) 0.095(6) Uani 1 1 d . . .
H50A H 0.8545 0.8411 0.0268 0.114 Uiso 1 1 calc R . .
C51 C 0.7968(8) 0.9089(9) 0.1597(8) 0.064(4) Uani 1 1 d . . .
H51A H 0.7502 0.9113 0.1900 0.077 Uiso 1 1 calc R . .
C52 C 0.8675(8) 0.9388(6) 0.1718(7) 0.053(3) Uani 1 1 d . . .
C53 C 0.7809(12) 1.2184(9) 0.2669(13) 0.088(6) Uani 1 1 d D . .
C54 C 0.9536(11) 1.1541(11) 0.1565(10) 0.081(4) Uani 1 1 d . . .
C55 C 0.9303(10) 1.2390(9) 0.1089(12) 0.127(8) Uani 1 1 d . . .
H55A H 0.8742 1.2380 0.1042 0.190 Uiso 1 1 calc R . .
H55B H 0.9610 1.2551 0.0605 0.190 Uiso 1 1 calc R . .
H55C H 0.9413 1.2768 0.1322 0.190 Uiso 1 1 calc R . .
C56 C 0.6604(8) 0.6212(8) 0.2848(8) 0.062(3) Uani 1 1 d . . .
C57 C 0.4047(9) 0.6033(9) 0.1263(8) 0.068(4) Uani 1 1 d . . .
C58 C -0.1079(9) 0.5244(12) 0.1805(11) 0.103(7) Uani 1 1 d . . .
H58A H -0.1289 0.5008 0.2327 0.124 Uiso 1 1 calc R . .
H58B H -0.1446 0.5088 0.1524 0.124 Uiso 1 1 calc R . .
C59 C 0.5546(8) 0.6860(8) 0.2404(8) 0.067(4) Uani 1 1 d . . .
H59A H 0.5037 0.6969 0.2263 0.080 Uiso 1 1 calc R . .
C60 C 0.5811(11) 0.4533(9) 0.1583(9) 0.079(5) Uani 1 1 d . . .
C61 C 0.3520(8) 0.3603(7) 0.3457(7) 0.052(3) Uani 1 1 d . . .
C62 C 1.0056(11) 0.8860(10) 0.0272(9) 0.082(5) Uani 1 1 d . . .
H62A H 1.0041 0.8655 -0.0106 0.099 Uiso 1 1 calc R . .
C63 C 0.4201(8) 1.1222(10) 0.2826(8) 0.067(4) Uani 1 1 d . . .
C64 C 0.3671(8) 0.9783(7) 0.3013(10) 0.081(5) Uani 1 1 d . . .
H64A H 0.3197 0.9442 0.3269 0.097 Uiso 1 1 calc R . .
H64B H 0.3662 0.9926 0.2484 0.097 Uiso 1 1 calc R . .
C65 C 0.5383(9) 1.1876(9) 0.2318(8) 0.071(4) Uani 1 1 d . . .
H65A H 0.5926 1.1977 0.2139 0.086 Uiso 1 1 calc R . .
C66 C 0.4142(10) 1.2073(9) 0.2565(9) 0.074(4) Uani 1 1 d . . .
H66A H 0.3665 1.2334 0.2594 0.088 Uiso 1 1 calc R . .
C67 C -0.0178(10) 0.4594(12) 0.1173(10) 0.090(5) Uani 1 1 d . . .
H67A H -0.0598 0.4552 0.0916 0.108 Uiso 1 1 calc R . .
C68 C 0.7094(8) 0.4807(8) 0.2987(10) 0.079(5) Uani 1 1 d . . .
H68A H 0.7206 0.4990 0.2450 0.095 Uiso 1 1 calc R . .
H68B H 0.7517 0.4456 0.3190 0.095 Uiso 1 1 calc R . .
C69 C 0.3265(10) 0.1931(9) 0.4357(8) 0.076(4) Uani 1 1 d . . .
H69A H 0.3175 0.1382 0.4631 0.091 Uiso 1 1 calc R . .
C70 C 0.3649(9) 1.0555(9) 0.3203(9) 0.075(4) Uani 1 1 d U . .
H70A H 0.3115 1.0758 0.3143 0.090 Uiso 1 1 calc R . .
H70B H 0.3700 1.0392 0.3727 0.090 Uiso 1 1 calc R . .
C71 C 0.8935(15) 0.9428(16) 0.4797(11) 0.185(13) Uani 1 1 d . . .
H71A H 0.9488 0.9361 0.4876 0.278 Uiso 1 1 calc R . .
H71B H 0.8653 0.8910 0.4992 0.278 Uiso 1 1 calc R . .
H71C H 0.8698 0.9774 0.5044 0.278 Uiso 1 1 calc R . .
C72 C 0.7698(14) 1.2935(9) 0.2654(12) 0.132(9) Uani 1 1 d D . .
H72A H 0.8095 1.3084 0.2905 0.199 Uiso 1 1 calc R . .
H72B H 0.7172 1.2963 0.2897 0.199 Uiso 1 1 calc R . .
H72C H 0.7749 1.3299 0.2147 0.199 Uiso 1 1 calc R . .
C73 C 1.2188(12) 1.0374(13) 0.1791(12) 0.114(6) Uani 1 1 d U . .
H73A H 1.2643 1.0257 0.1491 0.136 Uiso 1 1 calc R . .
H73B H 1.2267 1.0118 0.2307 0.136 Uiso 1 1 calc R . .
C74 C 0.6803(11) 1.1100(14) 0.0541(10) 0.151(11) Uani 1 1 d . . .
H74A H 0.7170 1.1392 0.0108 0.227 Uiso 1 1 calc R . .
H74B H 0.6340 1.1412 0.0566 0.227 Uiso 1 1 calc R . .
H74C H 0.6642 1.0592 0.0513 0.227 Uiso 1 1 calc R . .
C75 C 0.8886(11) 0.9794(10) 0.3997(12) 0.086(5) Uani 1 1 d . . .
C76 C 1.1676(10) 1.1526(12) 0.2182(10) 0.089(5) Uani 1 1 d . . .
C77 C 1.1734(12) 1.2176(11) 0.2439(13) 0.105(7) Uani 1 1 d . . .
H77A H 1.2149 1.2569 0.2296 0.126 Uiso 1 1 calc R . .
C78 C 1.0652(12) 1.1499(13) 0.2962(11) 0.103(6) Uani 1 1 d . . .
H78A H 1.0158 1.1364 0.3258 0.124 Uiso 1 1 calc R . .
C79 C 0.4616(14) 0.6342(17) 0.0538(9) 0.179(13) Uani 1 1 d . . .
H79A H 0.4706 0.5913 0.0346 0.268 Uiso 1 1 calc R . .
H79B H 0.5119 0.6524 0.0627 0.268 Uiso 1 1 calc R . .
H79C H 0.4383 0.6783 0.0184 0.268 Uiso 1 1 calc R . .
C80 C 0.0168(11) 0.6552(10) 0.2848(10) 0.092(6) Uani 1 1 d . . .
H80A H 0.0600 0.6461 0.3120 0.111 Uiso 1 1 calc R . .
C81 C 0.1648(11) 0.6565(11) 0.1428(13) 0.106(7) Uani 1 1 d . . .
C82 C 0.1953(12) 0.7400(11) 0.0964(14) 0.160(11) Uani 1 1 d . . .
H82A H 0.2447 0.7379 0.0667 0.240 Uiso 1 1 calc R . .
H82B H 0.2045 0.7697 0.1280 0.240 Uiso 1 1 calc R . .
H82C H 0.1564 0.7666 0.0646 0.240 Uiso 1 1 calc R . .
C83 C 0.1239(11) 0.4659(18) 0.4753(12) 0.187(14) Uani 1 1 d . . .
H83A H 0.1655 0.4582 0.5066 0.280 Uiso 1 1 calc R . .
H83B H 0.0907 0.4172 0.4906 0.280 Uiso 1 1 calc R . .
H83C H 0.0918 0.5096 0.4792 0.280 Uiso 1 1 calc R . .
C84 C 0.5004(16) 0.9149(15) 0.1062(12) 0.156(11) Uani 1 1 d . . .
H84A H 0.5275 0.9433 0.0573 0.235 Uiso 1 1 calc R . .
H84B H 0.4437 0.9219 0.1065 0.235 Uiso 1 1 calc R . .
H84C H 0.5107 0.8584 0.1205 0.235 Uiso 1 1 calc R . .
C85 C 0.0021(19) 0.3645(17) 0.3412(15) 0.146(10) Uani 1 1 d . . .
C86 C -0.031(2) 0.2921(16) 0.3989(14) 0.227(18) Uani 1 1 d . . .
H86A H -0.0721 0.2687 0.3817 0.341 Uiso 1 1 calc R . .
H86B H -0.0530 0.3047 0.4413 0.341 Uiso 1 1 calc R . .
H86C H 0.0108 0.2544 0.4124 0.341 Uiso 1 1 calc R . .
C87 C 1.0610(12) 0.8534(14) 0.3408(11) 0.097(6) Uani 1 1 d . . .
C88 C 0.6549(10) 1.0431(10) 0.4612(8) 0.095(6) Uani 1 1 d . . .
H88A H 0.6258 1.0844 0.4735 0.143 Uiso 1 1 d R . .
H88B H 0.7108 1.0593 0.4484 0.143 Uiso 1 1 d R . .
H88C H 0.6481 0.9934 0.5032 0.143 Uiso 1 1 d R . .
O1 O 0.4804(5) 0.4892(5) 0.4041(5) 0.060(2) Uani 1 1 d . . .
O2 O 0.3312(6) 0.6105(6) 0.1205(6) 0.081(3) Uani 1 1 d . . .
O3 O 0.1133(9) 0.4978(9) 0.3512(8) 0.127(5) Uani 1 1 d U . .
O4 O 0.5214(6) 0.4107(5) 0.1966(5) 0.060(2) Uani 1 1 d . . .
O5 O 0.1806(6) 0.6215(6) 0.2120(8) 0.090(4) Uani 1 1 d . . .
O6 O 0.3696(5) 0.4396(4) 0.3038(5) 0.051(2) Uani 1 1 d . . .
O7 O 0.2231(5) 0.4693(5) 0.2205(5) 0.062(2) Uani 1 1 d . . .
O8 O 0.4043(4) 0.5722(5) 0.3301(5) 0.052(2) Uani 1 1 d . . .
O9 O 0.2585(7) 0.6642(7) 0.3208(7) 0.089(3) Uani 1 1 d . . .
O10 O 0.1198(6) 0.6160(7) 0.1206(7) 0.094(4) Uani 1 1 d . . .
O11 O 0.3379(6) 0.7053(6) 0.2166(6) 0.083(3) Uani 1 1 d . . .
O12 O 0.0705(10) 0.3578(8) 0.3084(8) 0.118(5) Uani 1 1 d . . .
O13 O 0.6010(6) 0.5176(7) 0.1658(5) 0.082(3) Uani 1 1 d . . .
O14 O 0.4318(5) 0.5745(5) 0.1871(5) 0.059(2) Uani 1 1 d . . .
O15 O 0.2338(7) 0.4942(7) 0.3817(7) 0.100(4) Uani 1 1 d U . .
O16 O -0.0295(12) 0.4280(13) 0.3293(11) 0.165(7) Uani 1 1 d U . .
O17 O 0.9181(6) 1.1186(6) 0.2193(6) 0.068(3) Uani 1 1 d . . .
O18 O 0.8055(8) 1.1654(9) 0.3191(8) 0.104(4) Uani 1 1 d . . .
O19 O 1.0114(7) 1.1236(7) 0.1285(6) 0.088(3) Uani 1 1 d . . .
O20 O 0.7558(7) 1.2026(6) 0.2140(7) 0.093(3) Uani 1 1 d . . .
O21 O 0.6594(5) 1.0708(5) 0.3287(5) 0.058(2) Uani 1 1 d . . .
O22 O 0.8764(5) 0.9715(5) 0.2206(4) 0.052(2) Uani 1 1 d . . .
O23 O 0.7946(7) 1.1076(7) 0.1192(6) 0.084(3) Uani 1 1 d . . .
O24 O 0.6784(5) 1.0706(6) 0.1854(5) 0.065(2) Uani 1 1 d . . .
O25 O 0.7051(5) 0.9372(5) 0.3024(5) 0.058(2) Uani 1 1 d . . .
O26 O 0.5821(7) 0.9071(6) 0.1969(6) 0.076(3) Uani 1 1 d . . .
O27 O 0.5095(7) 1.0121(7) 0.1643(6) 0.086(3) Uani 1 1 d . . .
O28 O 0.8186(7) 0.9911(7) 0.3810(7) 0.095(4) Uani 1 1 d . . .
O29 O 0.5617(7) 0.9909(6) 0.4027(5) 0.073(3) Uani 1 1 d . . .
O30 O 0.9549(8) 0.9901(9) 0.3576(8) 0.115(4) Uani 1 1 d U . .
O31 O 1.0056(7) 0.8568(7) 0.3029(6) 0.092(4) Uani 1 1 d . . .
O32 O 1.1027(9) 0.9190(11) 0.3236(9) 0.131(5) Uani 1 1 d U . .
N1 N 0.1159(6) 0.4407(7) 0.1414(6) 0.063(3) Uani 1 1 d . . .
N2 N 0.4900(6) 0.3503(7) 0.3570(6) 0.052(3) Uani 1 1 d . . .
N3 N -0.0049(9) 0.6104(9) 0.2478(9) 0.093(5) Uani 1 1 d . . .
N4 N 0.5817(7) 0.6128(6) 0.2695(6) 0.059(3) Uani 1 1 d . . .
N5 N 0.5678(6) 0.8513(6) 0.3566(6) 0.055(3) Uani 1 1 d . . .
N6 N 0.5016(6) 1.1127(6) 0.2659(7) 0.062(3) Uani 1 1 d . . .
N7 N 1.0084(7) 0.9499(7) 0.1394(6) 0.063(3) Uani 1 1 d . . .
N8 N 0.6312(7) 0.4324(7) 0.3226(6) 0.066(3) Uani 1 1 d . . .
N9 N 1.0935(9) 1.1088(9) 0.2582(8) 0.089(4) Uani 1 1 d . . .
N10 N 1.1094(10) 1.2123(11) 0.2915(10) 0.110(6) Uani 1 1 d . . .
H10A H 1.0984 1.2445 0.3154 0.131 Uiso 1 1 calc R . .
N11 N -0.0343(7) 0.7169(7) 0.2769(8) 0.079(4) Uani 1 1 d . . .
H11A H -0.0341 0.7523 0.2980 0.095 Uiso 1 1 calc R . .
N12 N 0.4367(7) 0.9344(7) 0.3219(7) 0.065(3) Uani 1 1 d . . .
N13 N 0.4843(7) 1.2448(8) 0.2278(7) 0.074(4) Uani 1 1 d . . .
H13B H 0.4939 1.2963 0.2098 0.088 Uiso 1 1 calc R . .
N14 N 0.6102(8) 0.7413(7) 0.2343(7) 0.079(4) Uani 1 1 d . . .
H14B H 0.6057 0.7928 0.2153 0.095 Uiso 1 1 calc R . .
N15 N 1.1449(7) 1.0015(9) 0.1665(10) 0.094(5) Uani 1 1 d . . .
N16 N -0.0274(6) 0.4919(8) 0.1678(7) 0.072(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O14 2.301(8) . ?
Tb1 O6 2.351(8) . ?
Tb1 O1 2.420(8) . ?
Tb1 N2 2.441(11) . ?
Tb1 N4 2.454(11) . ?
Tb1 O13 2.467(10) . ?
Tb1 O4 2.479(8) . ?
Tb1 O8 2.515(7) . ?
Tb1 N8 2.525(12) . ?
Tb1 C60 2.823(15) . ?
Tb1 C19 2.828(12) . ?
Tb1 Tb2 3.6746(8) . ?
Tb4 O24 2.324(10) . ?
Tb4 O25 2.369(7) . ?
Tb4 N5 2.418(10) . ?
Tb4 O29 2.438(9) . ?
Tb4 N6 2.460(9) . ?
Tb4 O26 2.487(9) . ?
Tb4 O21 2.489(9) . ?
Tb4 O27 2.498(11) . ?
Tb4 N12 2.524(12) . ?
Tb4 C46 2.847(14) . ?
Tb4 C29 2.861(15) . ?
Tb4 Tb5 3.6579(9) . ?
Tb3 O3 2.288(14) . ?
Tb3 O7 2.386(8) . ?
Tb3 O10 2.436(12) . ?
Tb3 O12 2.442(13) . ?
Tb3 N1 2.470(10) . ?
Tb3 N3 2.490(11) . ?
Tb3 O16 2.49(2) . ?
Tb3 O5 2.504(10) . ?
Tb3 N16 2.508(11) . ?
Tb3 C85 2.81(3) . ?
Tb3 C81 2.90(2) . ?
Tb3 Tb2 3.8039(9) . ?
Tb2 O15 2.295(12) . ?
Tb2 O5 2.375(10) . ?
Tb2 O6 2.382(7) . ?
Tb2 O8 2.422(8) . ?
Tb2 O7 2.423(8) . ?
Tb2 O11 2.489(10) . ?
Tb2 O14 2.522(9) . ?
Tb2 O9 2.529(10) . ?
Tb2 O2 2.580(10) . ?
Tb2 C18 2.879(12) . ?
Tb2 C57 2.890(15) . ?
Tb6 O30 2.275(14) . ?
Tb6 O22 2.419(8) . ?
Tb6 O31 2.441(12) . ?
Tb6 O19 2.445(12) . ?
Tb6 N7 2.463(11) . ?
Tb6 N9 2.481(13) . ?
Tb6 O32 2.487(14) . ?
Tb6 O17 2.497(9) . ?
Tb6 N15 2.545(14) . ?
Tb6 C54 2.819(17) . ?
Tb6 C87 2.887(19) . ?
Tb6 Tb5 3.8591(9) . ?
Tb5 O28 2.322(11) . ?
Tb5 O17 2.354(10) . ?
Tb5 O25 2.392(9) . ?
Tb5 O22 2.406(7) . ?
Tb5 O21 2.431(8) . ?
Tb5 O24 2.464(9) . ?
Tb5 O20 2.466(10) . ?
Tb5 O18 2.538(12) . ?
Tb5 O23 2.578(10) . ?
Tb5 C53 2.861(13) . ?
Tb5 C40 2.943(17) . ?
C1 C18 1.360(15) . ?
C2 C22 1.360(17) . ?
C2 C4 1.393(19) . ?
C3 C9 1.39(2) . ?
C3 C12 1.40(2) . ?
C4 C5 1.32(2) . ?
C5 C10 1.36(2) . ?
C6 C19 1.548(17) . ?
C7 C11 1.51(2) . ?
C7 C58 1.51(2) . ?
C8 C69 1.37(2) . ?
C8 C42 1.421(19) . ?
C9 C10 1.39(2) . ?
C10 C17 1.398(18) . ?
C11 N3 1.345(16) . ?
C11 C16 1.38(2) . ?
C12 N1 1.336(18) . ?
C12 C67 1.45(2) . ?
C13 C14 1.40(2) . ?
C13 C15 1.407(18) . ?
C14 C20 1.37(2) . ?
C15 C69 1.42(2) . ?
C15 C25 1.429(17) . ?
C16 N11 1.38(2) . ?
C17 N1 1.376(15) . ?
C17 C22 1.449(19) . ?
C18 O9 1.19(2) . ?
C18 O11 1.306(18) . ?
C19 O1 1.225(13) . ?
C19 O8 1.295(14) . ?
C20 N2 1.340(15) . ?
C20 C24 1.45(2) . ?
C21 C56 1.500(18) . ?
C21 C68 1.510(19) . ?
C22 O7 1.312(14) . ?
C23 C73 1.49(3) . ?
C23 C76 1.51(2) . ?
C24 N8 1.232(17) . ?
C25 N2 1.325(16) . ?
C25 C61 1.430(16) . ?
C26 O15 1.24(2) . ?
C26 O3 1.243(19) . ?
C26 C83 1.46(3) . ?
C27 N14 1.354(17) . ?
C27 C56 1.384(18) . ?
C28 C60 1.53(2) . ?
C29 O27 1.232(18) . ?
C29 O26 1.270(18) . ?
C29 C84 1.46(2) . ?
C30 N5 1.312(17) . ?
C30 C31 1.332(18) . ?
C30 C37 1.487(19) . ?
C31 C32 1.38(2) . ?
C32 C33 1.40(2) . ?
C33 C34 1.375(19) . ?
C33 C38 1.417(16) . ?
C34 C35 1.42(2) . ?
C35 C36 1.41(2) . ?
C36 C39 1.373(17) . ?
C37 N12 1.265(17) . ?
C38 N5 1.376(15) . ?
C38 C39 1.405(18) . ?
C39 O25 1.346(14) . ?
C40 O23 1.263(17) . ?
C40 O24 1.280(18) . ?
C40 C74 1.48(2) . ?
C41 C51 1.386(19) . ?
C41 C50 1.39(2) . ?
C42 C61 1.380(17) . ?
C43 C44 1.391(19) . ?
C43 C50 1.41(2) . ?
C43 C62 1.44(2) . ?
C44 N7 1.337(18) . ?
C44 C52 1.451(19) . ?
C45 C87 1.43(3) . ?
C46 O29 1.250(16) . ?
C46 O21 1.289(15) . ?
C46 C88 1.508(19) . ?
C47 N7 1.368(18) . ?
C47 C48 1.42(2) . ?
C47 C49 1.43(2) . ?
C48 C62 1.30(2) . ?
C49 N15 1.27(2) . ?
C51 C52 1.379(17) . ?
C52 O22 1.294(14) . ?
C53 O18 1.23(2) . ?
C53 O20 1.27(2) . ?
C53 C72 1.331(14) . ?
C54 O17 1.234(19) . ?
C54 O19 1.267(17) . ?
C54 C55 1.54(2) . ?
C56 N4 1.409(17) . ?
C57 O14 1.251(15) . ?
C57 O2 1.256(16) . ?
C57 C79 1.53(2) . ?
C58 N16 1.495(17) . ?
C59 N14 1.317(17) . ?
C59 N4 1.321(17) . ?
C60 O4 1.245(18) . ?
C60 O13 1.247(18) . ?
C61 O6 1.361(14) . ?
C63 N6 1.393(15) . ?
C63 C66 1.42(2) . ?
C63 C70 1.42(2) . ?
C64 N12 1.422(15) . ?
C64 C70 1.532(18) . ?
C65 N13 1.345(15) . ?
C65 N6 1.363(18) . ?
C66 N13 1.31(2) . ?
C67 N16 1.29(2) . ?
C68 N8 1.499(17) . ?
C71 C75 1.47(2) . ?
C73 N15 1.48(2) . ?
C75 O28 1.268(17) . ?
C75 O30 1.27(2) . ?
C76 C77 1.41(2) . ?
C76 N9 1.45(2) . ?
C77 N10 1.31(2) . ?
C78 N9 1.26(2) . ?
C78 N10 1.30(2) . ?
C80 N3 1.32(2) . ?
C80 N11 1.363(17) . ?
C81 O10 1.25(2) . ?
C81 O5 1.33(2) . ?
C81 C82 1.49(2) . ?
C85 O16 1.20(3) . ?
C85 O12 1.27(3) . ?
C85 C86 1.43(3) . ?
C87 O31 1.243(19) . ?
C87 O32 1.27(2) . ?

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
O14 Tb1 O6 72.3(3) . . ?
O14 Tb1 O1 122.0(3) . . ?
O6 Tb1 O1 83.7(3) . . ?
O14 Tb1 N2 134.4(3) . . ?
O6 Tb1 N2 67.0(3) . . ?
O1 Tb1 N2 73.4(3) . . ?
O14 Tb1 N4 89.0(3) . . ?
O6 Tb1 N4 141.2(3) . . ?
O1 Tb1 N4 78.0(3) . . ?
N2 Tb1 N4 136.2(4) . . ?
O14 Tb1 O13 79.3(3) . . ?
O6 Tb1 O13 130.0(3) . . ?
O1 Tb1 O13 146.0(4) . . ?
N2 Tb1 O13 112.2(3) . . ?
N4 Tb1 O13 76.2(4) . . ?
O14 Tb1 O4 84.6(3) . . ?
O6 Tb1 O4 84.4(3) . . ?
O1 Tb1 O4 145.4(3) . . ?
N2 Tb1 O4 72.0(3) . . ?
N4 Tb1 O4 128.3(3) . . ?
O13 Tb1 O4 52.2(3) . . ?
O14 Tb1 O8 69.3(3) . . ?
O6 Tb1 O8 65.8(3) . . ?
O1 Tb1 O8 52.7(3) . . ?
N2 Tb1 O8 109.8(3) . . ?
N4 Tb1 O8 75.9(3) . . ?
O13 Tb1 O8 137.8(3) . . ?
O4 Tb1 O8 144.9(3) . . ?
O14 Tb1 N8 151.9(3) . . ?
O6 Tb1 N8 131.9(3) . . ?
O1 Tb1 N8 79.8(3) . . ?
N2 Tb1 N8 65.0(4) . . ?
N4 Tb1 N8 77.9(4) . . ?
O13 Tb1 N8 73.5(3) . . ?
O4 Tb1 N8 84.3(3) . . ?
O8 Tb1 N8 129.3(3) . . ?
O14 Tb1 C60 83.0(4) . . ?
O6 Tb1 C60 108.6(4) . . ?
O1 Tb1 C60 154.9(4) . . ?
N2 Tb1 C60 91.0(4) . . ?
N4 Tb1 C60 102.1(4) . . ?
O13 Tb1 C60 26.2(4) . . ?
O4 Tb1 C60 26.1(4) . . ?
O8 Tb1 C60 152.2(4) . . ?
N8 Tb1 C60 75.7(4) . . ?
O14 Tb1 C19 96.5(3) . . ?
O6 Tb1 C19 72.2(3) . . ?
O1 Tb1 C19 25.5(3) . . ?
N2 Tb1 C19 90.1(4) . . ?
N4 Tb1 C19 76.8(4) . . ?
O13 Tb1 C19 152.7(4) . . ?
O4 Tb1 C19 154.9(4) . . ?
O8 Tb1 C19 27.3(3) . . ?
N8 Tb1 C19 104.4(4) . . ?
C60 Tb1 C19 178.8(4) . . ?
O14 Tb1 Tb2 42.6(2) . . ?
O6 Tb1 Tb2 39.39(17) . . ?
O1 Tb1 Tb2 86.67(19) . . ?
N2 Tb1 Tb2 105.5(2) . . ?
N4 Tb1 Tb2 105.1(2) . . ?
O13 Tb1 Tb2 121.2(2) . . ?
O4 Tb1 Tb2 104.0(2) . . ?
O8 Tb1 Tb2 40.93(19) . . ?
N8 Tb1 Tb2 165.2(2) . . ?
C60 Tb1 Tb2 116.9(4) . . ?
C19 Tb1 Tb2 63.2(3) . . ?
O24 Tb4 O25 70.8(3) . . ?
O24 Tb4 N5 133.5(3) . . ?
O25 Tb4 N5 67.3(3) . . ?
O24 Tb4 O29 122.5(4) . . ?
O25 Tb4 O29 85.5(3) . . ?
N5 Tb4 O29 73.5(3) . . ?
O24 Tb4 N6 90.2(3) . . ?
O25 Tb4 N6 141.9(3) . . ?
N5 Tb4 N6 135.8(4) . . ?
O29 Tb4 N6 77.2(4) . . ?
O24 Tb4 O26 84.6(3) . . ?
O25 Tb4 O26 83.9(3) . . ?
N5 Tb4 O26 72.0(3) . . ?
O29 Tb4 O26 145.3(3) . . ?
N6 Tb4 O26 128.2(4) . . ?
O24 Tb4 O21 69.9(3) . . ?
O25 Tb4 O21 66.9(3) . . ?
N5 Tb4 O21 109.5(3) . . ?
O29 Tb4 O21 52.5(3) . . ?
N6 Tb4 O21 75.7(3) . . ?
O26 Tb4 O21 146.0(3) . . ?
O24 Tb4 O27 81.3(4) . . ?
O25 Tb4 O27 129.5(3) . . ?
N5 Tb4 O27 110.9(4) . . ?
O29 Tb4 O27 144.4(3) . . ?
N6 Tb4 O27 76.7(4) . . ?
O26 Tb4 O27 51.5(3) . . ?
O21 Tb4 O27 139.6(4) . . ?
O24 Tb4 N12 153.0(3) . . ?
O25 Tb4 N12 132.5(3) . . ?
N5 Tb4 N12 65.3(4) . . ?
O29 Tb4 N12 78.2(4) . . ?
N6 Tb4 N12 76.9(4) . . ?
O26 Tb4 N12 85.0(4) . . ?
O21 Tb4 N12 127.5(3) . . ?
O27 Tb4 N12 72.7(4) . . ?
O24 Tb4 C46 96.7(4) . . ?
O25 Tb4 C46 72.4(3) . . ?
N5 Tb4 C46 89.3(4) . . ?
O29 Tb4 C46 25.9(3) . . ?
N6 Tb4 C46 77.6(4) . . ?
O26 Tb4 C46 154.2(3) . . ?
O21 Tb4 C46 26.9(3) . . ?
O27 Tb4 C46 154.2(3) . . ?
N12 Tb4 C46 103.4(4) . . ?
O24 Tb4 C29 84.9(4) . . ?
O25 Tb4 C29 108.7(4) . . ?
N5 Tb4 C29 90.0(4) . . ?
O29 Tb4 C29 152.5(4) . . ?
N6 Tb4 C29 101.9(5) . . ?
O26 Tb4 C29 26.3(4) . . ?
O21 Tb4 C29 154.6(4) . . ?
O27 Tb4 C29 25.5(4) . . ?
N12 Tb4 C29 74.9(4) . . ?
C46 Tb4 C29 178.3(4) . . ?
O24 Tb4 Tb5 41.6(2) . . ?
O25 Tb4 Tb5 40.0(2) . . ?
N5 Tb4 Tb5 106.2(2) . . ?
O29 Tb4 Tb5 87.5(3) . . ?
N6 Tb4 Tb5 104.7(3) . . ?
O26 Tb4 Tb5 104.7(3) . . ?
O21 Tb4 Tb5 41.36(18) . . ?
O27 Tb4 Tb5 122.4(3) . . ?
N12 Tb4 Tb5 164.9(3) . . ?
C46 Tb4 Tb5 62.9(3) . . ?
C29 Tb4 Tb5 118.7(3) . . ?
O3 Tb3 O7 84.3(4) . . ?
O3 Tb3 O10 125.8(5) . . ?
O7 Tb3 O10 85.7(3) . . ?
O3 Tb3 O12 78.3(5) . . ?
O7 Tb3 O12 81.5(4) . . ?
O10 Tb3 O12 151.5(4) . . ?
O3 Tb3 N1 143.7(4) . . ?
O7 Tb3 N1 66.4(3) . . ?
O10 Tb3 N1 74.8(4) . . ?
O12 Tb3 N1 76.7(4) . . ?
O3 Tb3 N3 83.1(5) . . ?
O7 Tb3 N3 144.6(4) . . ?
O10 Tb3 N3 75.3(5) . . ?
O12 Tb3 N3 127.5(5) . . ?
N1 Tb3 N3 133.1(4) . . ?
O3 Tb3 O16 72.8(6) . . ?
O7 Tb3 O16 131.1(5) . . ?
O10 Tb3 O16 142.6(5) . . ?
O12 Tb3 O16 52.1(5) . . ?
N1 Tb3 O16 110.2(6) . . ?
N3 Tb3 O16 75.5(6) . . ?
O3 Tb3 O5 74.6(5) . . ?
O7 Tb3 O5 68.0(3) . . ?
O10 Tb3 O5 52.4(4) . . ?
O12 Tb3 O5 140.6(5) . . ?
N1 Tb3 O5 110.7(4) . . ?
N3 Tb3 O5 76.8(4) . . ?
O16 Tb3 O5 139.1(6) . . ?
O3 Tb3 N16 142.1(5) . . ?
O7 Tb3 N16 130.0(3) . . ?
O10 Tb3 N16 78.7(4) . . ?
O12 Tb3 N16 90.2(5) . . ?
N1 Tb3 N16 63.7(4) . . ?
N3 Tb3 N16 75.6(4) . . ?
O16 Tb3 N16 71.7(5) . . ?
O5 Tb3 N16 128.4(4) . . ?
O3 Tb3 C85 73.7(7) . . ?
O7 Tb3 C85 107.2(8) . . ?
O10 Tb3 C85 158.5(7) . . ?
O12 Tb3 C85 26.9(7) . . ?
N1 Tb3 C85 94.3(6) . . ?
N3 Tb3 C85 100.7(8) . . ?
O16 Tb3 C85 25.3(7) . . ?
O5 Tb3 C85 148.2(6) . . ?
N16 Tb3 C85 79.9(7) . . ?
O3 Tb3 C81 100.9(6) . . ?
O7 Tb3 C81 77.1(4) . . ?
O10 Tb3 C81 25.3(5) . . ?
O12 Tb3 C81 158.6(5) . . ?
N1 Tb3 C81 93.3(6) . . ?
N3 Tb3 C81 73.0(5) . . ?
O16 Tb3 C81 148.4(6) . . ?
O5 Tb3 C81 27.2(5) . . ?
N16 Tb3 C81 102.3(5) . . ?
C85 Tb3 C81 172.3(7) . . ?
O3 Tb3 Tb2 59.8(4) . . ?
O7 Tb3 Tb2 38.06(19) . . ?
O10 Tb3 Tb2 80.7(3) . . ?
O12 Tb3 Tb2 103.6(4) . . ?
N1 Tb3 Tb2 101.6(3) . . ?
N3 Tb3 Tb2 108.3(3) . . ?
O16 Tb3 Tb2 131.0(4) . . ?
O5 Tb3 Tb2 37.6(2) . . ?
N16 Tb3 Tb2 157.3(3) . . ?
C85 Tb3 Tb2 120.1(7) . . ?
C81 Tb3 Tb2 59.5(4) . . ?
O15 Tb2 O5 96.8(5) . . ?
O15 Tb2 O6 77.6(3) . . ?
O5 Tb2 O6 148.0(3) . . ?
O15 Tb2 O8 81.3(4) . . ?
O5 Tb2 O8 144.2(3) . . ?
O6 Tb2 O8 66.9(3) . . ?
O15 Tb2 O7 89.9(4) . . ?
O5 Tb2 O7 69.5(3) . . ?
O6 Tb2 O7 78.9(3) . . ?
O8 Tb2 O7 145.7(3) . . ?
O15 Tb2 O11 121.8(4) . . ?
O5 Tb2 O11 77.8(3) . . ?
O6 Tb2 O11 132.0(3) . . ?
O8 Tb2 O11 73.2(3) . . ?
O7 Tb2 O11 137.0(3) . . ?
O15 Tb2 O14 140.2(4) . . ?
O5 Tb2 O14 123.0(4) . . ?
O6 Tb2 O14 68.0(3) . . ?
O8 Tb2 O14 67.4(3) . . ?
O7 Tb2 O14 102.2(3) . . ?
O11 Tb2 O14 72.9(3) . . ?
O15 Tb2 O9 71.5(4) . . ?
O5 Tb2 O9 73.0(4) . . ?
O6 Tb2 O9 131.8(3) . . ?
O8 Tb2 O9 72.5(3) . . ?
O7 Tb2 O9 135.6(3) . . ?
O11 Tb2 O9 51.3(4) . . ?
O14 Tb2 O9 118.1(4) . . ?
O15 Tb2 O2 163.0(4) . . ?
O5 Tb2 O2 73.2(4) . . ?
O6 Tb2 O2 103.4(3) . . ?
O8 Tb2 O2 114.9(3) . . ?
O7 Tb2 O2 73.8(3) . . ?
O11 Tb2 O2 70.4(4) . . ?
O14 Tb2 O2 51.3(3) . . ?
O9 Tb2 O2 116.8(4) . . ?
O15 Tb2 C18 95.4(5) . . ?
O5 Tb2 C18 73.5(4) . . ?
O6 Tb2 C18 138.0(4) . . ?
O8 Tb2 C18 71.1(4) . . ?
O7 Tb2 C18 143.1(4) . . ?
O11 Tb2 C18 26.9(4) . . ?
O14 Tb2 C18 96.9(4) . . ?
O9 Tb2 C18 24.3(4) . . ?
O2 Tb2 C18 94.8(5) . . ?
O15 Tb2 C57 163.6(4) . . ?
O5 Tb2 C57 98.0(4) . . ?
O6 Tb2 C57 86.0(3) . . ?
O8 Tb2 C57 90.8(4) . . ?
O7 Tb2 C57 88.6(4) . . ?
O11 Tb2 C57 68.6(4) . . ?
O14 Tb2 C57 25.6(3) . . ?
O9 Tb2 C57 119.9(4) . . ?
O2 Tb2 C57 25.8(3) . . ?
C18 Tb2 C57 95.6(5) . . ?
O15 Tb2 Tb1 102.0(3) . . ?
O5 Tb2 Tb1 161.1(3) . . ?
O6 Tb2 Tb1 38.8(2) . . ?
O8 Tb2 Tb1 42.88(17) . . ?
O7 Tb2 Tb1 108.58(17) . . ?
O11 Tb2 Tb1 93.4(2) . . ?
O14 Tb2 Tb1 38.18(19) . . ?
O9 Tb2 Tb1 114.5(3) . . ?
O2 Tb2 Tb1 88.2(2) . . ?
C18 Tb2 Tb1 106.0(3) . . ?
C57 Tb2 Tb1 63.1(3) . . ?
O30 Tb6 O22 86.7(4) . . ?
O30 Tb6 O31 78.6(4) . . ?
O22 Tb6 O31 80.9(3) . . ?
O30 Tb6 O19 126.9(4) . . ?
O22 Tb6 O19 87.1(3) . . ?
O31 Tb6 O19 151.2(3) . . ?
O30 Tb6 N7 145.1(5) . . ?
O22 Tb6 N7 66.2(3) . . ?
O31 Tb6 N7 75.8(4) . . ?
O19 Tb6 N7 75.5(4) . . ?
O30 Tb6 N9 81.3(5) . . ?
O22 Tb6 N9 143.6(4) . . ?
O31 Tb6 N9 129.2(4) . . ?
O19 Tb6 N9 73.5(4) . . ?
N7 Tb6 N9 133.5(5) . . ?
O30 Tb6 O32 74.6(5) . . ?
O22 Tb6 O32 130.6(5) . . ?
O31 Tb6 O32 51.1(5) . . ?
O19 Tb6 O32 140.3(5) . . ?
N7 Tb6 O32 105.8(5) . . ?
N9 Tb6 O32 78.8(6) . . ?
O30 Tb6 O17 77.0(4) . . ?
O22 Tb6 O17 66.2(3) . . ?
O31 Tb6 O17 139.7(4) . . ?
O19 Tb6 O17 52.6(3) . . ?
N7 Tb6 O17 108.9(3) . . ?
N9 Tb6 O17 77.6(4) . . ?
O32 Tb6 O17 145.3(4) . . ?
O30 Tb6 N15 140.5(5) . . ?
O22 Tb6 N15 129.8(4) . . ?
O31 Tb6 N15 91.6(5) . . ?
O19 Tb6 N15 76.3(4) . . ?
N7 Tb6 N15 63.8(4) . . ?
N9 Tb6 N15 75.7(5) . . ?
O32 Tb6 N15 69.7(5) . . ?
O17 Tb6 N15 127.1(4) . . ?
O30 Tb6 C54 101.6(5) . . ?
O22 Tb6 C54 75.8(4) . . ?
O31 Tb6 C54 156.6(5) . . ?
O19 Tb6 C54 26.7(4) . . ?
N7 Tb6 C54 93.0(4) . . ?
N9 Tb6 C54 73.3(5) . . ?
O32 Tb6 C54 152.0(6) . . ?
O17 Tb6 C54 25.9(4) . . ?
N15 Tb6 C54 102.0(5) . . ?
O30 Tb6 C87 72.3(5) . . ?
O22 Tb6 C87 104.8(5) . . ?
O31 Tb6 C87 25.3(5) . . ?
O19 Tb6 C87 158.7(5) . . ?
N7 Tb6 C87 92.9(5) . . ?
N9 Tb6 C87 104.0(6) . . ?
O32 Tb6 C87 26.1(5) . . ?
O17 Tb6 C87 148.5(4) . . ?
N15 Tb6 C87 82.6(5) . . ?
C54 Tb6 C87 173.7(5) . . ?
O30 Tb6 Tb5 64.4(4) . . ?
O22 Tb6 Tb5 36.77(17) . . ?
O31 Tb6 Tb5 104.0(3) . . ?
O19 Tb6 Tb5 80.2(3) . . ?
N7 Tb6 Tb5 99.5(2) . . ?
N9 Tb6 Tb5 108.3(4) . . ?
O32 Tb6 Tb5 136.2(4) . . ?
O17 Tb6 Tb5 36.0(2) . . ?
N15 Tb6 Tb5 153.9(3) . . ?
C54 Tb6 Tb5 56.9(4) . . ?
C87 Tb6 Tb5 119.8(4) . . ?
O28 Tb5 O17 92.8(4) . . ?
O28 Tb5 O25 77.0(4) . . ?
O17 Tb5 O25 146.8(3) . . ?
O28 Tb5 O22 87.9(3) . . ?
O17 Tb5 O22 68.7(3) . . ?
O25 Tb5 O22 79.3(3) . . ?
O28 Tb5 O21 82.4(4) . . ?
O17 Tb5 O21 143.2(3) . . ?
O25 Tb5 O21 67.5(3) . . ?
O22 Tb5 O21 146.7(3) . . ?
O28 Tb5 O24 141.0(4) . . ?
O17 Tb5 O24 126.0(3) . . ?
O25 Tb5 O24 68.1(3) . . ?
O22 Tb5 O24 101.8(3) . . ?
O21 Tb5 O24 68.7(3) . . ?
O28 Tb5 O20 124.0(4) . . ?
O17 Tb5 O20 80.0(4) . . ?
O25 Tb5 O20 131.9(3) . . ?
O22 Tb5 O20 136.5(4) . . ?
O21 Tb5 O20 73.0(4) . . ?
O24 Tb5 O20 72.8(4) . . ?
O28 Tb5 O18 73.2(4) . . ?
O17 Tb5 O18 71.7(4) . . ?
O25 Tb5 O18 132.1(4) . . ?
O22 Tb5 O18 134.9(3) . . ?
O21 Tb5 O18 72.0(4) . . ?
O24 Tb5 O18 118.7(4) . . ?
O20 Tb5 O18 51.6(4) . . ?
O28 Tb5 O23 160.7(4) . . ?
O17 Tb5 O23 76.6(4) . . ?
O25 Tb5 O23 103.0(3) . . ?
O22 Tb5 O23 73.2(3) . . ?
O21 Tb5 O23 115.8(3) . . ?
O24 Tb5 O23 50.8(3) . . ?
O20 Tb5 O23 70.6(4) . . ?
O18 Tb5 O23 117.2(4) . . ?
O28 Tb5 C53 98.4(5) . . ?
O17 Tb5 C53 73.5(4) . . ?
O25 Tb5 C53 138.7(4) . . ?
O22 Tb5 C53 141.9(4) . . ?
O21 Tb5 C53 71.3(4) . . ?
O24 Tb5 C53 96.6(5) . . ?
O20 Tb5 C53 26.3(5) . . ?
O18 Tb5 C53 25.4(5) . . ?
O23 Tb5 C53 94.1(5) . . ?
O28 Tb5 C40 161.7(4) . . ?
O17 Tb5 C40 101.5(4) . . ?
O25 Tb5 C40 84.8(4) . . ?
O22 Tb5 C40 86.7(3) . . ?
O21 Tb5 C40 92.6(4) . . ?
O24 Tb5 C40 25.5(4) . . ?
O20 Tb5 C40 70.4(4) . . ?
O18 Tb5 C40 122.0(4) . . ?
O23 Tb5 C40 25.4(4) . . ?
C53 Tb5 C40 96.7(6) . . ?
O28 Tb5 Tb4 102.3(3) . . ?
O17 Tb5 Tb4 164.8(3) . . ?
O25 Tb5 Tb4 39.56(17) . . ?
O22 Tb5 Tb4 110.2(2) . . ?
O21 Tb5 Tb4 42.6(2) . . ?
O24 Tb5 Tb4 38.8(2) . . ?
O20 Tb5 Tb4 92.4(3) . . ?
O18 Tb5 Tb4 113.7(3) . . ?
O23 Tb5 Tb4 88.5(3) . . ?
C53 Tb5 Tb4 105.1(4) . . ?
C40 Tb5 Tb4 63.4(3) . . ?
C22 C2 C4 122.3(14) . . ?
C9 C3 C12 117.1(15) . . ?
C5 C4 C2 123.6(15) . . ?
C4 C5 C10 118.1(16) . . ?
C11 C7 C58 113.5(14) . . ?
C69 C8 C42 122.6(15) . . ?
C10 C9 C3 123.7(14) . . ?
C5 C10 C9 125.2(15) . . ?
C5 C10 C17 120.1(15) . . ?
C9 C10 C17 114.5(14) . . ?
N3 C11 C16 107.9(13) . . ?
N3 C11 C7 125.5(13) . . ?
C16 C11 C7 126.6(12) . . ?
N1 C12 C3 121.8(15) . . ?
N1 C12 C67 115.2(14) . . ?
C3 C12 C67 122.9(15) . . ?
C14 C13 C15 119.9(13) . . ?
C20 C14 C13 120.5(13) . . ?
C13 C15 C69 124.5(13) . . ?
C13 C15 C25 115.5(13) . . ?
C69 C15 C25 119.9(13) . . ?
N11 C16 C11 106.4(12) . . ?
N1 C17 C10 123.5(14) . . ?
N1 C17 C22 114.5(11) . . ?
C10 C17 C22 122.0(12) . . ?
O9 C18 O11 120.8(12) . . ?
O9 C18 C1 126.4(17) . . ?
O11 C18 C1 112.7(17) . . ?
O9 C18 Tb2 61.1(7) . . ?
O11 C18 Tb2 59.7(6) . . ?
C1 C18 Tb2 171.5(15) . . ?
O1 C19 O8 120.9(11) . . ?
O1 C19 C6 120.8(12) . . ?
O8 C19 C6 117.8(10) . . ?
O1 C19 Tb1 58.3(6) . . ?
O8 C19 Tb1 62.8(6) . . ?
C6 C19 Tb1 168.2(9) . . ?
N2 C20 C14 120.0(15) . . ?
N2 C20 C24 115.8(13) . . ?
C14 C20 C24 124.2(13) . . ?
C56 C21 C68 115.6(12) . . ?
O7 C22 C2 127.1(14) . . ?
O7 C22 C17 119.2(11) . . ?
C2 C22 C17 113.7(12) . . ?
C73 C23 C76 114.7(19) . . ?
N8 C24 C20 121.0(13) . . ?
N2 C25 C15 122.3(11) . . ?
N2 C25 C61 117.5(11) . . ?
C15 C25 C61 120.1(13) . . ?
O15 C26 O3 122(2) . . ?
O15 C26 C83 120.8(18) . . ?
O3 C26 C83 117(2) . . ?
N14 C27 C56 108.0(12) . . ?
O27 C29 O26 119.8(14) . . ?
O27 C29 C84 123.5(17) . . ?
O26 C29 C84 116.6(16) . . ?
O27 C29 Tb4 60.6(8) . . ?
O26 C29 Tb4 60.2(7) . . ?
C84 C29 Tb4 172.7(15) . . ?
N5 C30 C31 122.7(14) . . ?
N5 C30 C37 113.7(13) . . ?
C31 C30 C37 123.6(14) . . ?
C30 C31 C32 121.3(15) . . ?
C31 C32 C33 118.6(13) . . ?
C34 C33 C32 122.6(13) . . ?
C34 C33 C38 120.5(13) . . ?
C32 C33 C38 116.7(12) . . ?
C33 C34 C35 118.0(13) . . ?
C36 C35 C34 120.6(15) . . ?
C39 C36 C35 121.8(16) . . ?
N12 C37 C30 120.9(12) . . ?
N5 C38 C39 117.0(11) . . ?
N5 C38 C33 121.0(12) . . ?
C39 C38 C33 121.9(12) . . ?
O25 C39 C36 125.2(13) . . ?
O25 C39 C38 117.5(11) . . ?
C36 C39 C38 117.1(12) . . ?
O23 C40 O24 116.7(15) . . ?
O23 C40 C74 123.4(16) . . ?
O24 C40 C74 119.8(15) . . ?
O23 C40 Tb5 61.0(9) . . ?
O24 C40 Tb5 55.8(8) . . ?
C74 C40 Tb5 175.5(13) . . ?
C51 C41 C50 120.2(16) . . ?
C61 C42 C8 120.2(13) . . ?
C44 C43 C50 120.3(15) . . ?
C44 C43 C62 118.8(15) . . ?
C50 C43 C62 120.9(15) . . ?
N7 C44 C43 121.5(15) . . ?
N7 C44 C52 116.0(11) . . ?
C43 C44 C52 122.4(14) . . ?
O29 C46 O21 118.4(13) . . ?
O29 C46 C88 120.8(13) . . ?
O21 C46 C88 120.8(13) . . ?
O29 C46 Tb4 58.4(7) . . ?
O21 C46 Tb4 60.9(7) . . ?
C88 C46 Tb4 169.5(9) . . ?
N7 C47 C48 119.5(16) . . ?
N7 C47 C49 114.3(15) . . ?
C48 C47 C49 126.2(16) . . ?
C62 C48 C47 122.1(16) . . ?
N15 C49 C47 120.8(16) . . ?
C41 C50 C43 118.1(15) . . ?
C52 C51 C41 124.9(14) . . ?
O22 C52 C51 126.9(12) . . ?
O22 C52 C44 119.2(11) . . ?
C51 C52 C44 113.7(12) . . ?
O18 C53 O20 121.6(13) . . ?
O18 C53 C72 123(2) . . ?
O20 C53 C72 115(2) . . ?
O18 C53 Tb5 62.4(8) . . ?
O20 C53 Tb5 59.2(7) . . ?
C72 C53 Tb5 173.2(18) . . ?
O17 C54 O19 122.2(16) . . ?
O17 C54 C55 121.0(15) . . ?
O19 C54 C55 116.8(16) . . ?
O17 C54 Tb6 62.3(9) . . ?
O19 C54 Tb6 59.9(9) . . ?
C55 C54 Tb6 175.2(12) . . ?
C27 C56 N4 104.7(12) . . ?
C27 C56 C21 129.0(13) . . ?
N4 C56 C21 126.1(12) . . ?
O14 C57 O2 123.6(14) . . ?
O14 C57 C79 120.4(14) . . ?
O2 C57 C79 115.9(14) . . ?
O14 C57 Tb2 60.5(7) . . ?
O2 C57 Tb2 63.2(8) . . ?
C79 C57 Tb2 175.1(14) . . ?
N16 C58 C7 111.9(15) . . ?
N14 C59 N4 110.3(13) . . ?
O4 C60 O13 121.5(14) . . ?
O4 C60 C28 120.2(15) . . ?
O13 C60 C28 118.2(16) . . ?
O4 C60 Tb1 61.3(8) . . ?
O13 C60 Tb1 60.8(8) . . ?
C28 C60 Tb1 172.7(15) . . ?
O6 C61 C42 125.3(11) . . ?
O6 C61 C25 116.3(11) . . ?
C42 C61 C25 118.4(12) . . ?
C48 C62 C43 118.4(15) . . ?
N6 C63 C66 102.9(13) . . ?
N6 C63 C70 122.5(13) . . ?
C66 C63 C70 134.5(13) . . ?
N12 C64 C70 111.9(12) . . ?
N13 C65 N6 109.9(13) . . ?
N13 C66 C63 111.7(12) . . ?
N16 C67 C12 118.1(14) . . ?
N8 C68 C21 114.7(12) . . ?
C8 C69 C15 118.2(15) . . ?
C63 C70 C64 122.0(13) . . ?
N15 C73 C23 113.8(16) . . ?
O28 C75 O30 128(2) . . ?
O28 C75 C71 116.3(19) . . ?
O30 C75 C71 115.6(17) . . ?
C77 C76 N9 104.6(16) . . ?
C77 C76 C23 134.4(19) . . ?
N9 C76 C23 121.0(18) . . ?
N10 C77 C76 107.2(17) . . ?
N9 C78 N10 116(2) . . ?
N3 C80 N11 109.1(15) . . ?
O10 C81 O5 115.7(17) . . ?
O10 C81 C82 123(2) . . ?
O5 C81 C82 121.7(19) . . ?
O10 C81 Tb3 56.3(10) . . ?
O5 C81 Tb3 59.6(9) . . ?
C82 C81 Tb3 172.6(14) . . ?
O16 C85 O12 123(3) . . ?
O16 C85 C86 122(3) . . ?
O12 C85 C86 115(3) . . ?
O16 C85 Tb3 62.5(16) . . ?
O12 C85 Tb3 60.2(12) . . ?
C86 C85 Tb3 172(3) . . ?
O31 C87 O32 115.1(19) . . ?
O31 C87 C45 123(2) . . ?
O32 C87 C45 121(2) . . ?
O31 C87 Tb6 56.9(10) . . ?
O32 C87 Tb6 59.2(10) . . ?
C45 C87 Tb6 177.9(17) . . ?
C19 O1 Tb1 96.2(8) . . ?
C57 O2 Tb2 91.0(8) . . ?
C26 O3 Tb3 150.7(14) . . ?
C60 O4 Tb1 92.5(9) . . ?
C81 O5 Tb2 132.6(12) . . ?
C81 O5 Tb3 93.2(10) . . ?
Tb2 O5 Tb3 102.4(4) . . ?
C61 O6 Tb1 120.8(7) . . ?
C61 O6 Tb2 136.0(7) . . ?
Tb1 O6 Tb2 101.8(3) . . ?
C22 O7 Tb3 121.4(8) . . ?
C22 O7 Tb2 128.6(8) . . ?
Tb3 O7 Tb2 104.6(3) . . ?
C19 O8 Tb2 136.8(8) . . ?
C19 O8 Tb1 89.9(6) . . ?
Tb2 O8 Tb1 96.2(3) . . ?
C18 O9 Tb2 94.6(9) . . ?
C81 O10 Tb3 98.4(13) . . ?
C18 O11 Tb2 93.4(9) . . ?
C85 O12 Tb3 92.9(15) . . ?
C60 O13 Tb1 93.1(10) . . ?
C57 O14 Tb1 159.5(9) . . ?
C57 O14 Tb2 93.9(8) . . ?
Tb1 O14 Tb2 99.2(3) . . ?
C26 O15 Tb2 123.8(13) . . ?
C85 O16 Tb3 92.2(18) . . ?
C54 O17 Tb5 132.3(11) . . ?
C54 O17 Tb6 91.8(9) . . ?
Tb5 O17 Tb6 105.4(4) . . ?
C53 O18 Tb5 92.2(10) . . ?
C54 O19 Tb6 93.4(10) . . ?
C53 O20 Tb5 94.5(9) . . ?
C46 O21 Tb5 135.1(8) . . ?
C46 O21 Tb4 92.2(8) . . ?
Tb5 O21 Tb4 96.1(3) . . ?
C52 O22 Tb5 128.6(7) . . ?
C52 O22 Tb6 120.0(7) . . ?
Tb5 O22 Tb6 106.2(3) . . ?
C40 O23 Tb5 93.7(10) . . ?
C40 O24 Tb4 154.7(11) . . ?
C40 O24 Tb5 98.7(9) . . ?
Tb4 O24 Tb5 99.6(3) . . ?
C39 O25 Tb4 120.4(8) . . ?
C39 O25 Tb5 136.7(8) . . ?
Tb4 O25 Tb5 100.4(3) . . ?
C29 O26 Tb4 93.5(9) . . ?
C29 O27 Tb4 94.0(9) . . ?
C75 O28 Tb5 125.9(13) . . ?
C46 O29 Tb4 95.7(8) . . ?
C75 O30 Tb6 142.9(13) . . ?
C87 O31 Tb6 97.8(13) . . ?
C87 O32 Tb6 94.7(11) . . ?
C12 N1 C17 119.4(12) . . ?
C12 N1 Tb3 122.1(10) . . ?
C17 N1 Tb3 118.5(8) . . ?
C25 N2 C20 121.7(12) . . ?
C25 N2 Tb1 118.3(7) . . ?
C20 N2 Tb1 120.0(9) . . ?
C80 N3 C11 109.1(12) . . ?
C80 N3 Tb3 117.4(10) . . ?
C11 N3 Tb3 131.8(10) . . ?
C59 N4 C56 108.0(12) . . ?
C59 N4 Tb1 120.7(9) . . ?
C56 N4 Tb1 131.0(8) . . ?
C30 N5 C38 119.3(11) . . ?
C30 N5 Tb4 123.0(9) . . ?
C38 N5 Tb4 117.7(8) . . ?
C65 N6 C63 108.2(10) . . ?
C65 N6 Tb4 119.7(8) . . ?
C63 N6 Tb4 131.7(9) . . ?
C44 N7 C47 119.7(13) . . ?
C44 N7 Tb6 118.4(9) . . ?
C47 N7 Tb6 121.9(10) . . ?
C24 N8 C68 120.2(13) . . ?
C24 N8 Tb1 118.2(10) . . ?
C68 N8 Tb1 121.5(9) . . ?
C78 N9 C76 104.1(16) . . ?
C78 N9 Tb6 121.0(13) . . ?
C76 N9 Tb6 132.8(12) . . ?
C78 N10 C77 108.2(17) . . ?
C80 N11 C16 107.2(14) . . ?
C37 N12 C64 118.6(12) . . ?
C37 N12 Tb4 116.9(9) . . ?
C64 N12 Tb4 124.3(9) . . ?
C66 N13 C65 107.2(14) . . ?
C59 N14 C27 108.8(12) . . ?
C49 N15 C73 118.9(16) . . ?
C49 N15 Tb6 119.1(11) . . ?
C73 N15 Tb6 121.7(12) . . ?
C67 N16 C58 116.7(12) . . ?
C67 N16 Tb3 120.8(10) . . ?
C58 N16 Tb3 122.5(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N10 H10A O12 0.86 2.02 2.77(2) 146.0 1_665
N11 H11A O31 0.86 2.00 2.791(17) 151.9 1_455
N13 H13B O4 0.86 2.00 2.833(16) 164.3 1_565
N14 H14B O26 0.86 1.97 2.814(15) 165.7 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.175
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.196
####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1037102'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46.50 H57 Dy3 N8 O18.50'
_chemical_formula_weight         1511.50

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.7829(7)
_cell_length_b                   17.6513(6)
_cell_length_c                   19.3643(11)
_cell_angle_alpha                69.388(4)
_cell_angle_beta                 83.013(4)
_cell_angle_gamma                89.894(3)
_cell_volume                     5324.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    15340
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      28.87

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2952
_exptl_absorpt_coefficient_mu    4.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
# "Dfix command had been applied to make the C53-C72,
#  C1-C18 H6a...H31a atoms in the reasonable range. Isor command had been used
# for O16, O15, O30 to prevent them from NPD."
; 
 ? 
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64357
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         26.37
_reflns_number_total             21721
_reflns_number_gt                12157
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.208 0.759 0.501 111 30 ' '
2 0.225 0.643 0.966 48 12 ' '
3 0.375 0.190 1.004 108 29 ' '
4 0.411 0.792 0.070 9 1 ' '
5 0.627 0.811 -0.005 107 30 ' '
6 0.596 0.210 0.924 8 1 ' '
7 0.775 0.357 0.034 48 13 ' '
8 0.791 0.241 0.499 111 27 ' '
_platon_squeeze_details          
;
The unit cell contains ten ethanol molecules which have been treated as 
a diffuse contribution to the overall scattering without specific atom 
positions by squeeze/platon.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21721
_refine_ls_number_parameters     1279
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2272
_refine_ls_wR_factor_gt          0.1950
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.50263(3) 0.49286(3) 0.27743(3) 0.05162(16) Uani 1 1 d . . .
Dy4 Dy 0.57879(3) 0.99165(3) 0.27591(3) 0.05547(17) Uani 1 1 d . . .
Dy3 Dy 0.08621(4) 0.50275(4) 0.23701(4) 0.0684(2) Uani 1 1 d . . .
Dy2 Dy 0.29597(3) 0.55915(3) 0.26297(3) 0.05701(17) Uani 1 1 d . . .
Dy6 Dy 1.00971(4) 1.00334(4) 0.24057(4) 0.0688(2) Uani 1 1 d . . .
Dy5 Dy 0.78796(4) 1.05871(3) 0.26167(4) 0.06204(18) Uani 1 1 d . . .
C1 C 0.3066(12) 0.7945(9) 0.2733(10) 0.116(6) Uani 1 1 d D . .
H1A H 0.2927 0.8341 0.2283 0.174 Uiso 1 1 calc R . .
H1B H 0.3607 0.8056 0.2794 0.174 Uiso 1 1 calc R . .
H1C H 0.2706 0.7970 0.3149 0.174 Uiso 1 1 calc R . .
C2 C 0.3255(9) 0.4141(8) 0.1579(8) 0.079(4) Uani 1 1 d . . .
H2A H 0.3654 0.4247 0.1831 0.095 Uiso 1 1 calc R . .
C3 C 0.0772(10) 0.3967(9) 0.0457(8) 0.086(4) Uani 1 1 d . . .
H3A H 0.0378 0.3917 0.0175 0.103 Uiso 1 1 calc R . .
C4 C 0.3446(9) 0.3754(9) 0.1042(8) 0.082(4) Uani 1 1 d . . .
H4A H 0.3970 0.3595 0.0974 0.098 Uiso 1 1 calc R . .
C5 C 0.2924(9) 0.3610(10) 0.0638(9) 0.090(5) Uani 1 1 d . . .
H5A H 0.3074 0.3355 0.0298 0.108 Uiso 1 1 calc R . .
C6 C 0.3710(7) 0.5441(7) 0.4621(6) 0.071(4) Uani 1 1 d . . .
H6A H 0.3874 0.5923 0.4698 0.107 Uiso 1 1 calc RD . .
H6B H 0.3764 0.4977 0.5057 0.107 Uiso 1 1 calc R . .
H6C H 0.3160 0.5473 0.4529 0.107 Uiso 1 1 calc R . .
C7 C -0.1031(9) 0.6154(11) 0.1578(10) 0.103(6) Uani 1 1 d . . .
H7A H -0.1575 0.6339 0.1551 0.124 Uiso 1 1 calc R . .
H7B H -0.0733 0.6390 0.1085 0.124 Uiso 1 1 calc R . .
C8 C 0.2652(9) 0.2407(9) 0.4092(8) 0.084(4) Uani 1 1 d . . .
H8A H 0.2131 0.2182 0.4242 0.101 Uiso 1 1 calc R . .
C9 C 0.1554(9) 0.3723(10) 0.0346(8) 0.089(5) Uani 1 1 d . . .
H9A H 0.1674 0.3469 0.0001 0.106 Uiso 1 1 calc R . .
C10 C 0.2172(8) 0.3845(8) 0.0737(7) 0.073(4) Uani 1 1 d . . .
C11 C -0.0651(8) 0.6462(9) 0.2104(8) 0.081(4) Uani 1 1 d . . .
C12 C 0.0620(9) 0.4296(9) 0.1024(9) 0.080(4) Uani 1 1 d . . .
C13 C 0.4755(9) 0.1886(8) 0.4436(8) 0.081(4) Uani 1 1 d . . .
H13A H 0.4733 0.1335 0.4715 0.097 Uiso 1 1 calc R . .
C14 C 0.5480(10) 0.2340(8) 0.4236(8) 0.091(5) Uani 1 1 d DU . .
H14A H 0.5939 0.2085 0.4409 0.110 Uiso 1 1 calc RD . .
C15 C 0.4066(8) 0.2284(7) 0.4205(7) 0.068(3) Uani 1 1 d . . .
C16 C -0.0863(8) 0.7094(8) 0.2311(9) 0.083(4) Uani 1 1 d . . .
H16A H -0.1296 0.7418 0.2173 0.100 Uiso 1 1 calc R . .
C17 C 0.1944(9) 0.4178(9) 0.1283(8) 0.078(4) Uani 1 1 d . . .
C18 C 0.3003(10) 0.7194(7) 0.2695(9) 0.078(4) Uani 1 1 d D . .
C19 C 0.4245(7) 0.5359(7) 0.3948(6) 0.056(3) Uani 1 1 d . . .
C20 C 0.5549(9) 0.3131(7) 0.3804(8) 0.071(4) Uani 1 1 d DU . .
C21 C 0.7108(7) 0.5528(8) 0.3234(8) 0.072(4) Uani 1 1 d . . .
H21A H 0.7659 0.5733 0.3158 0.086 Uiso 1 1 calc R . .
H21B H 0.6925 0.5351 0.3763 0.086 Uiso 1 1 calc R . .
C22 C 0.2497(7) 0.4348(6) 0.1714(7) 0.057(3) Uani 1 1 d . . .
C23 C 1.2167(10) 1.1299(11) 0.1604(10) 0.106(5) Uani 1 1 d U . .
H23A H 1.2711 1.1521 0.1541 0.127 Uiso 1 1 calc R . .
H23B H 1.1954 1.1545 0.1135 0.127 Uiso 1 1 calc R . .
C24 C 0.6294(8) 0.3609(8) 0.3624(8) 0.073(4) Uani 1 1 d . . .
H24A H 0.6760 0.3379 0.3805 0.088 Uiso 1 1 calc R . .
C25 C 0.4185(7) 0.3146(6) 0.3727(6) 0.053(3) Uani 1 1 d . . .
C26 C 0.1622(13) 0.4861(12) 0.3994(12) 0.118(3) Uani 1 1 d U . .
C27 C 0.6769(8) 0.7025(8) 0.2619(7) 0.067(3) Uani 1 1 d . . .
H27A H 0.7245 0.7273 0.2652 0.081 Uiso 1 1 calc R . .
C28 C 0.6348(13) 0.4276(12) 0.1010(11) 0.156(9) Uani 1 1 d . . .
H28A H 0.6235 0.4579 0.0516 0.234 Uiso 1 1 calc R . .
H28B H 0.6238 0.3709 0.1118 0.234 Uiso 1 1 calc R . .
H28C H 0.6903 0.4365 0.1046 0.234 Uiso 1 1 calc R . .
C29 C 0.5309(9) 0.9468(11) 0.1591(8) 0.085(4) Uani 1 1 d . . .
C30 C 0.4974(7) 0.8112(7) 0.3831(7) 0.065(3) Uani 1 1 d . . .
C31 C 0.4950(9) 0.7331(7) 0.4278(7) 0.083(4) Uani 1 1 d . . .
H31A H 0.4452 0.7073 0.4497 0.100 Uiso 1 1 calc RD . .
C32 C 0.5634(10) 0.6892(8) 0.4428(8) 0.085(4) Uani 1 1 d . . .
H32A H 0.5594 0.6333 0.4672 0.102 Uiso 1 1 calc R . .
C33 C 0.6369(8) 0.7297(7) 0.4210(7) 0.061(3) Uani 1 1 d . . .
C34 C 0.7089(10) 0.6930(8) 0.4366(8) 0.085(4) Uani 1 1 d . . .
H34A H 0.7099 0.6385 0.4658 0.102 Uiso 1 1 calc R . .
C35 C 0.7798(10) 0.7402(8) 0.4072(9) 0.086(4) Uani 1 1 d . . .
H35A H 0.8286 0.7163 0.4170 0.103 Uiso 1 1 calc R . .
C36 C 0.7801(8) 0.8202(8) 0.3647(7) 0.073(4) Uani 1 1 d . . .
H36A H 0.8285 0.8501 0.3466 0.087 Uiso 1 1 calc R . .
C37 C 0.4276(8) 0.8601(8) 0.3607(8) 0.072(4) Uani 1 1 d . . .
H37A H 0.3761 0.8361 0.3755 0.086 Uiso 1 1 calc R . .
C38 C 0.6376(7) 0.8115(7) 0.3746(6) 0.055(3) Uani 1 1 d . . .
C39 C 0.7076(8) 0.8572(7) 0.3481(7) 0.064(3) Uani 1 1 d . . .
C40 C 0.7199(10) 1.0966(8) 0.1224(9) 0.082(4) Uani 1 1 d . . .
C41 C 0.7884(10) 0.8742(8) 0.1062(9) 0.092(5) Uani 1 1 d . . .
H41A H 0.7386 0.8564 0.1000 0.111 Uiso 1 1 calc R . .
C42 C 0.2763(7) 0.3220(7) 0.3615(7) 0.064(3) Uani 1 1 d . . .
H42A H 0.2330 0.3497 0.3404 0.077 Uiso 1 1 calc R . .
C43 C 0.9328(10) 0.8900(9) 0.0734(8) 0.082(4) Uani 1 1 d . . .
C44 C 0.9379(8) 0.9252(6) 0.1277(7) 0.060(3) Uani 1 1 d . . .
C45 C 1.0814(15) 0.7807(11) 0.3896(11) 0.163(10) Uani 1 1 d D . .
H45A H 1.0440 0.7393 0.3903 0.245 Uiso 1 1 calc R . .
H45B H 1.0778 0.7841 0.4382 0.245 Uiso 1 1 calc R . .
H45C H 1.1350 0.7674 0.3754 0.245 Uiso 1 1 calc R . .
C46 C 0.6226(8) 1.0341(7) 0.3938(7) 0.061(3) Uani 1 1 d . . .
C47 C 1.0748(9) 0.9454(9) 0.0960(8) 0.084(4) Uani 1 1 d . . .
C48 C 1.0739(11) 0.9113(10) 0.0418(8) 0.092(5) Uani 1 1 d . . .
H48A H 1.1220 0.9057 0.0150 0.110 Uiso 1 1 calc R . .
C49 C 1.1490(9) 0.9755(11) 0.1116(9) 0.092(5) Uani 1 1 d . . .
H49A H 1.1979 0.9752 0.0833 0.111 Uiso 1 1 calc R . .
C50 C 0.8582(10) 0.8663(10) 0.0615(9) 0.094(5) Uani 1 1 d . . .
H50A H 0.8545 0.8454 0.0241 0.113 Uiso 1 1 calc R . .
C51 C 0.7949(8) 0.9093(8) 0.1606(8) 0.071(4) Uani 1 1 d . . .
H51A H 0.7485 0.9136 0.1903 0.085 Uiso 1 1 calc R . .
C52 C 0.8677(7) 0.9378(5) 0.1715(6) 0.052(3) Uani 1 1 d . . .
C53 C 0.7781(11) 1.2165(9) 0.2667(12) 0.093(5) Uani 1 1 d D . .
C54 C 0.9545(9) 1.1553(9) 0.1565(9) 0.081(4) Uani 1 1 d . . .
C55 C 0.9285(9) 1.2341(8) 0.1122(11) 0.141(9) Uani 1 1 d . . .
H55A H 0.8721 1.2305 0.1089 0.211 Uiso 1 1 calc R . .
H55B H 0.9579 1.2513 0.0631 0.211 Uiso 1 1 calc R . .
H55C H 0.9383 1.2727 0.1352 0.211 Uiso 1 1 calc R . .
C56 C 0.6608(8) 0.6211(7) 0.2843(7) 0.064(3) Uani 1 1 d . . .
C57 C 0.4060(10) 0.6044(8) 0.1239(7) 0.077(4) Uani 1 1 d . . .
C58 C -0.1057(7) 0.5248(11) 0.1801(10) 0.098(6) Uani 1 1 d . . .
H58A H -0.1259 0.5007 0.2326 0.117 Uiso 1 1 calc R . .
H58B H -0.1431 0.5090 0.1526 0.117 Uiso 1 1 calc R . .
C59 C 0.5548(8) 0.6864(7) 0.2406(7) 0.064(3) Uani 1 1 d . . .
H59A H 0.5038 0.6978 0.2267 0.076 Uiso 1 1 calc R . .
C60 C 0.5822(9) 0.4550(9) 0.1564(8) 0.076(4) Uani 1 1 d . . .
C61 C 0.3512(7) 0.3610(6) 0.3458(6) 0.053(3) Uani 1 1 d . . .
C62 C 1.0056(11) 0.8864(9) 0.0276(8) 0.090(5) Uani 1 1 d . . .
H62A H 1.0047 0.8670 -0.0112 0.108 Uiso 1 1 calc R . .
C63 C 0.4226(7) 1.1228(8) 0.2806(7) 0.067(3) Uani 1 1 d . . .
C64 C 0.3663(6) 0.9780(7) 0.3011(8) 0.074(4) Uani 1 1 d . . .
H64A H 0.3191 0.9438 0.3277 0.089 Uiso 1 1 calc R . .
H64B H 0.3645 0.9919 0.2483 0.089 Uiso 1 1 calc R . .
C65 C 0.5379(7) 1.1874(6) 0.2337(7) 0.060(3) Uani 1 1 d . . .
H65A H 0.5926 1.1983 0.2178 0.072 Uiso 1 1 calc R . .
C66 C 0.4134(9) 1.2050(8) 0.2585(8) 0.078(4) Uani 1 1 d . . .
H66A H 0.3651 1.2295 0.2634 0.093 Uiso 1 1 calc R . .
C67 C -0.0178(10) 0.4576(10) 0.1185(10) 0.098(5) Uani 1 1 d . . .
H67A H -0.0604 0.4505 0.0945 0.117 Uiso 1 1 calc R . .
C68 C 0.7099(8) 0.4808(8) 0.3002(9) 0.084(4) Uani 1 1 d . . .
H68A H 0.7515 0.4454 0.3220 0.101 Uiso 1 1 calc R . .
H68B H 0.7229 0.4988 0.2466 0.101 Uiso 1 1 calc R . .
C69 C 0.3263(9) 0.1941(9) 0.4342(8) 0.081(4) Uani 1 1 d . . .
H69A H 0.3165 0.1390 0.4606 0.097 Uiso 1 1 calc R . .
C70 C 0.3652(8) 1.0576(8) 0.3202(8) 0.078(4) Uani 1 1 d U . .
H70A H 0.3122 1.0791 0.3139 0.093 Uiso 1 1 calc R . .
H70B H 0.3706 1.0419 0.3726 0.093 Uiso 1 1 calc R . .
C71 C 0.8928(12) 0.9413(14) 0.4809(10) 0.165(10) Uani 1 1 d . . .
H71A H 0.9487 0.9354 0.4871 0.248 Uiso 1 1 calc R . .
H71B H 0.8653 0.8890 0.5008 0.248 Uiso 1 1 calc R . .
H71C H 0.8696 0.9752 0.5067 0.248 Uiso 1 1 calc R . .
C72 C 0.7698(11) 1.2936(8) 0.2661(11) 0.122(7) Uani 1 1 d D . .
H72A H 0.8104 1.3064 0.2917 0.183 Uiso 1 1 calc R . .
H72B H 0.7176 1.2978 0.2907 0.183 Uiso 1 1 calc R . .
H72C H 0.7756 1.3308 0.2157 0.183 Uiso 1 1 calc R . .
C73 C 1.2198(9) 1.0377(11) 0.1779(10) 0.103(5) Uani 1 1 d U . .
H73A H 1.2649 1.0270 0.1468 0.123 Uiso 1 1 calc R . .
H73B H 1.2286 1.0113 0.2294 0.123 Uiso 1 1 calc R . .
C74 C 0.6799(10) 1.1112(14) 0.0542(10) 0.165(11) Uani 1 1 d . . .
H74A H 0.7168 1.1404 0.0109 0.247 Uiso 1 1 calc R . .
H74B H 0.6334 1.1423 0.0564 0.247 Uiso 1 1 calc R . .
H74C H 0.6640 1.0602 0.0515 0.247 Uiso 1 1 calc R . .
C75 C 0.8849(10) 0.9792(8) 0.3999(9) 0.080(4) Uani 1 1 d . . .
C76 C 1.1679(9) 1.1527(11) 0.2176(10) 0.094(5) Uani 1 1 d . . .
C77 C 1.1751(9) 1.2164(11) 0.2409(11) 0.106(6) Uani 1 1 d . . .
H77A H 1.2169 1.2556 0.2245 0.127 Uiso 1 1 calc R . .
C78 C 1.0653(9) 1.1520(11) 0.2984(9) 0.094(5) Uani 1 1 d . . .
H78A H 1.0165 1.1396 0.3292 0.113 Uiso 1 1 calc R . .
C79 C 0.4647(13) 0.6344(15) 0.0538(9) 0.177(11) Uani 1 1 d . . .
H79A H 0.4738 0.5916 0.0344 0.265 Uiso 1 1 calc R . .
H79B H 0.5146 0.6512 0.0647 0.265 Uiso 1 1 calc R . .
H79C H 0.4432 0.6794 0.0177 0.265 Uiso 1 1 calc R . .
C80 C 0.0152(9) 0.6551(10) 0.2852(9) 0.092(5) Uani 1 1 d . . .
H80A H 0.0568 0.6455 0.3145 0.111 Uiso 1 1 calc R . .
C81 C 0.1619(9) 0.6542(10) 0.1467(12) 0.105(6) Uani 1 1 d . . .
C82 C 0.1929(10) 0.7400(10) 0.0981(13) 0.171(11) Uani 1 1 d . . .
H82A H 0.2423 0.7377 0.0684 0.257 Uiso 1 1 calc R . .
H82B H 0.2020 0.7703 0.1292 0.257 Uiso 1 1 calc R . .
H82C H 0.1538 0.7660 0.0661 0.257 Uiso 1 1 calc R . .
C83 C 0.1239(10) 0.4665(15) 0.4746(10) 0.182(12) Uani 1 1 d . . .
H83A H 0.1642 0.4584 0.5075 0.274 Uiso 1 1 calc R . .
H83B H 0.0907 0.4179 0.4887 0.274 Uiso 1 1 calc R . .
H83C H 0.0913 0.5102 0.4778 0.274 Uiso 1 1 calc R . .
C84 C 0.5022(15) 0.9145(14) 0.1051(12) 0.175(11) Uani 1 1 d . . .
H84A H 0.5297 0.9433 0.0563 0.262 Uiso 1 1 calc R . .
H84B H 0.4454 0.9213 0.1048 0.262 Uiso 1 1 calc R . .
H84C H 0.5127 0.8580 0.1191 0.262 Uiso 1 1 calc R . .
C85 C -0.0022(14) 0.3598(18) 0.3425(15) 0.143(9) Uani 1 1 d U . .
C86 C -0.0275(18) 0.2898(16) 0.4005(13) 0.243(19) Uani 1 1 d U . .
H86A H -0.0694 0.2628 0.3870 0.364 Uiso 1 1 calc R . .
H86B H -0.0476 0.3026 0.4435 0.364 Uiso 1 1 calc R . .
H86C H 0.0168 0.2550 0.4116 0.364 Uiso 1 1 calc R . .
C87 C 1.0632(11) 0.8562(10) 0.3377(9) 0.088(5) Uani 1 1 d D . .
C88 C 0.6558(11) 1.0353(10) 0.4632(9) 0.129(7) Uani 1 1 d . . .
H88A H 0.6298 1.0756 0.4796 0.193 Uiso 1 1 calc R . .
H88B H 0.7126 1.0480 0.4519 0.193 Uiso 1 1 calc R . .
H88C H 0.6460 0.9831 0.5019 0.193 Uiso 1 1 calc R . .
O1 O 0.4800(5) 0.4896(5) 0.4043(4) 0.065(2) Uani 1 1 d . . .
O2 O 0.3303(6) 0.6099(6) 0.1217(5) 0.087(3) Uani 1 1 d . . .
O3 O 0.1148(8) 0.4978(8) 0.3510(7) 0.120(3) Uani 1 1 d U . .
O4 O 0.5215(5) 0.4110(5) 0.1962(5) 0.067(2) Uani 1 1 d . . .
O5 O 0.1801(5) 0.6222(5) 0.2134(7) 0.089(3) Uani 1 1 d . . .
O6 O 0.3690(4) 0.4389(4) 0.3048(4) 0.0537(18) Uani 1 1 d . . .
O7 O 0.2228(4) 0.4693(4) 0.2195(5) 0.060(2) Uani 1 1 d . . .
O8 O 0.4048(4) 0.5728(4) 0.3295(4) 0.0533(18) Uani 1 1 d . . .
O9 O 0.2581(7) 0.6663(6) 0.3195(6) 0.091(3) Uani 1 1 d . . .
O10 O 0.1196(6) 0.6175(6) 0.1190(6) 0.096(3) Uani 1 1 d . . .
O11 O 0.3379(5) 0.7041(5) 0.2173(6) 0.077(3) Uani 1 1 d . . .
O12 O 0.0698(9) 0.3596(6) 0.3083(7) 0.115(4) Uani 1 1 d . . .
O13 O 0.6009(6) 0.5194(6) 0.1651(5) 0.084(3) Uani 1 1 d . . .
O14 O 0.4318(5) 0.5739(5) 0.1871(4) 0.064(2) Uani 1 1 d . . .
O15 O 0.2341(6) 0.4935(6) 0.3819(6) 0.100(3) Uani 1 1 d U . .
O16 O -0.0298(10) 0.4263(11) 0.3298(9) 0.154(6) Uani 1 1 d U . .
O17 O 0.9187(5) 1.1195(5) 0.2189(5) 0.069(2) Uani 1 1 d . . .
O18 O 0.8051(7) 1.1676(8) 0.3168(7) 0.105(4) Uani 1 1 d . . .
O19 O 1.0109(6) 1.1230(6) 0.1295(5) 0.086(3) Uani 1 1 d . . .
O20 O 0.7549(7) 1.2024(6) 0.2150(6) 0.094(3) Uani 1 1 d . . .
O21 O 0.6590(5) 1.0705(4) 0.3284(5) 0.059(2) Uani 1 1 d . . .
O22 O 0.8760(5) 0.9718(5) 0.2203(4) 0.061(2) Uani 1 1 d . . .
O23 O 0.7957(6) 1.1072(6) 0.1193(5) 0.084(3) Uani 1 1 d . . .
O24 O 0.6771(5) 1.0713(5) 0.1857(5) 0.067(2) Uani 1 1 d . . .
O25 O 0.7049(5) 0.9370(4) 0.3028(5) 0.062(2) Uani 1 1 d . . .
O26 O 0.5813(6) 0.9068(5) 0.1977(5) 0.076(3) Uani 1 1 d . . .
O27 O 0.5101(6) 1.0121(6) 0.1647(5) 0.084(3) Uani 1 1 d . . .
O28 O 0.8202(7) 0.9913(6) 0.3799(6) 0.091(3) Uani 1 1 d . . .
O29 O 0.5621(6) 0.9913(5) 0.4019(5) 0.073(2) Uani 1 1 d . . .
O30 O 0.9521(8) 0.9907(8) 0.3575(7) 0.115(4) Uani 1 1 d U . .
O31 O 1.0033(7) 0.8568(6) 0.3024(5) 0.089(3) Uani 1 1 d . . .
O32 O 1.1021(8) 0.9196(10) 0.3233(8) 0.130(5) Uani 1 1 d U . .
N1 N 0.1173(6) 0.4415(6) 0.1421(6) 0.062(3) Uani 1 1 d . . .
N2 N 0.4901(5) 0.3518(5) 0.3561(5) 0.050(2) Uani 1 1 d . . .
N3 N -0.0038(7) 0.6111(7) 0.2484(8) 0.091(4) Uani 1 1 d . . .
N4 N 0.5820(6) 0.6128(5) 0.2701(5) 0.058(2) Uani 1 1 d . . .
N5 N 0.5682(6) 0.8521(6) 0.3569(6) 0.060(2) Uani 1 1 d . . .
N6 N 0.5022(6) 1.1136(6) 0.2643(6) 0.066(3) Uani 1 1 d . . .
N7 N 1.0090(6) 0.9508(6) 0.1392(6) 0.066(3) Uani 1 1 d . . .
N8 N 0.6297(6) 0.4322(7) 0.3227(6) 0.065(3) Uani 1 1 d . . .
N9 N 1.0920(8) 1.1103(8) 0.2595(7) 0.087(4) Uani 1 1 d . . .
N10 N 1.1120(9) 1.2130(9) 0.2912(9) 0.116(5) Uani 1 1 d . . .
H10A H 1.1039 1.2460 0.3149 0.140 Uiso 1 1 calc RD . .
N11 N -0.0342(7) 0.7173(7) 0.2749(7) 0.083(3) Uani 1 1 d . . .
H11A H -0.0325 0.7550 0.2933 0.099 Uiso 1 1 calc R . .
N12 N 0.4371(6) 0.9348(7) 0.3213(6) 0.064(3) Uani 1 1 d . . .
N13 N 0.4828(7) 1.2436(7) 0.2293(6) 0.076(3) Uani 1 1 d . . .
H13B H 0.4914 1.2953 0.2109 0.091 Uiso 1 1 calc R . .
N14 N 0.6121(7) 0.7411(6) 0.2343(6) 0.075(3) Uani 1 1 d . . .
H14B H 0.6084 0.7927 0.2155 0.090 Uiso 1 1 calc R . .
N15 N 1.1450(7) 1.0023(8) 0.1654(9) 0.099(4) Uani 1 1 d . . .
N16 N -0.0270(6) 0.4923(8) 0.1665(7) 0.083(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O14 2.293(8) . ?
Dy1 O6 2.363(7) . ?
Dy1 N2 2.412(9) . ?
Dy1 O1 2.420(8) . ?
Dy1 N4 2.454(10) . ?
Dy1 O13 2.466(9) . ?
Dy1 O4 2.478(7) . ?
Dy1 N8 2.499(10) . ?
Dy1 O8 2.509(6) . ?
Dy1 C19 2.820(11) . ?
Dy1 C60 2.840(14) . ?
Dy1 Dy2 3.6700(7) . ?
Dy4 O24 2.308(9) . ?
Dy4 O25 2.364(7) . ?
Dy4 N5 2.403(9) . ?
Dy4 O29 2.419(8) . ?
Dy4 N6 2.461(8) . ?
Dy4 O26 2.473(8) . ?
Dy4 O21 2.473(8) . ?
Dy4 O27 2.480(9) . ?
Dy4 N12 2.512(10) . ?
Dy4 C46 2.817(13) . ?
Dy4 C29 2.844(15) . ?
Dy4 Dy5 3.6539(8) . ?
Dy3 O3 2.288(13) . ?
Dy3 O7 2.379(7) . ?
Dy3 O12 2.412(11) . ?
Dy3 N1 2.446(9) . ?
Dy3 O10 2.464(11) . ?
Dy3 N3 2.489(10) . ?
Dy3 O16 2.509(18) . ?
Dy3 O5 2.509(9) . ?
Dy3 N16 2.514(11) . ?
Dy3 C81 2.827(18) . ?
Dy3 C85 2.90(3) . ?
Dy3 Dy2 3.7991(8) . ?
Dy2 O15 2.296(10) . ?
Dy2 O5 2.374(8) . ?
Dy2 O6 2.385(6) . ?
Dy2 O8 2.417(7) . ?
Dy2 O7 2.436(7) . ?
Dy2 O11 2.466(8) . ?
Dy2 O14 2.518(8) . ?
Dy2 O9 2.543(9) . ?
Dy2 O2 2.552(10) . ?
Dy2 C18 2.877(12) . ?
Dy2 C57 2.929(14) . ?
Dy6 O30 2.286(12) . ?
Dy6 O22 2.423(8) . ?
Dy6 O19 2.425(10) . ?
Dy6 O31 2.433(10) . ?
Dy6 N7 2.450(10) . ?
Dy6 O32 2.467(12) . ?
Dy6 N9 2.494(12) . ?
Dy6 O17 2.499(7) . ?
Dy6 N15 2.547(13) . ?
Dy6 C54 2.826(15) . ?
Dy6 C87 2.837(14) . ?
Dy6 Dy5 3.8562(8) . ?
Dy5 O28 2.310(10) . ?
Dy5 O17 2.365(9) . ?
Dy5 O25 2.393(8) . ?
Dy5 O22 2.396(7) . ?
Dy5 O21 2.429(7) . ?
Dy5 O20 2.462(9) . ?
Dy5 O24 2.472(8) . ?
Dy5 O18 2.536(10) . ?
Dy5 O23 2.570(10) . ?
Dy5 C53 2.825(13) . ?
Dy5 C40 2.916(16) . ?
C1 C18 1.359(13) . ?
C2 C22 1.343(16) . ?
C2 C4 1.438(18) . ?
C3 C9 1.396(18) . ?
C3 C12 1.410(19) . ?
C4 C5 1.323(19) . ?
C5 C10 1.340(17) . ?
C6 C19 1.540(15) . ?
C7 C58 1.50(2) . ?
C7 C11 1.512(19) . ?
C8 C69 1.342(18) . ?
C8 C42 1.404(18) . ?
C9 C10 1.414(18) . ?
C10 C17 1.395(17) . ?
C11 C16 1.347(18) . ?
C11 N3 1.358(15) . ?
C12 N1 1.335(16) . ?
C12 C67 1.46(2) . ?
C13 C15 1.390(17) . ?
C13 C14 1.39(2) . ?
C14 C20 1.348(14) . ?
C15 C69 1.434(19) . ?
C15 C25 1.476(14) . ?
C16 N11 1.328(17) . ?
C17 N1 1.385(15) . ?
C17 C22 1.419(18) . ?
C18 O9 1.231(17) . ?
C18 O11 1.237(16) . ?
C19 O1 1.226(12) . ?
C19 O8 1.286(12) . ?
C20 N2 1.329(14) . ?
C20 C24 1.44(2) . ?
C21 C68 1.489(17) . ?
C21 C56 1.496(16) . ?
C22 O7 1.319(12) . ?
C23 C76 1.47(2) . ?
C23 C73 1.54(2) . ?
C24 N8 1.223(16) . ?
C25 N2 1.319(14) . ?
C25 C61 1.434(14) . ?
C26 O15 1.21(2) . ?
C26 O3 1.26(2) . ?
C26 C83 1.44(2) . ?
C27 N14 1.347(15) . ?
C27 C56 1.364(16) . ?
C28 C60 1.515(19) . ?
C29 O27 1.240(17) . ?
C29 O26 1.247(16) . ?
C29 C84 1.48(2) . ?
C30 N5 1.337(15) . ?
C30 C31 1.344(16) . ?
C30 C37 1.470(17) . ?
C31 C32 1.385(18) . ?
C32 C33 1.369(19) . ?
C33 C34 1.387(17) . ?
C33 C38 1.405(15) . ?
C34 C35 1.39(2) . ?
C35 C36 1.360(19) . ?
C36 C39 1.397(15) . ?
C37 N12 1.267(16) . ?
C38 C39 1.365(17) . ?
C38 N5 1.382(14) . ?
C39 O25 1.377(13) . ?
C40 O24 1.272(16) . ?
C40 O23 1.276(16) . ?
C40 C74 1.50(2) . ?
C41 C50 1.41(2) . ?
C41 C51 1.413(18) . ?
C42 C61 1.382(15) . ?
C43 C50 1.39(2) . ?
C43 C44 1.407(16) . ?
C43 C62 1.43(2) . ?
C44 N7 1.348(15) . ?
C44 C52 1.431(16) . ?
C45 C87 1.419(15) . ?
C46 O29 1.228(14) . ?
C46 O21 1.278(14) . ?
C46 C88 1.522(18) . ?
C47 N7 1.325(17) . ?
C47 C48 1.38(2) . ?
C47 C49 1.46(2) . ?
C48 C62 1.32(2) . ?
C49 N15 1.283(18) . ?
C51 C52 1.388(16) . ?
C52 O22 1.307(12) . ?
C53 O18 1.186(19) . ?
C53 O20 1.219(19) . ?
C53 C72 1.364(14) . ?
C54 O17 1.226(16) . ?
C54 O19 1.258(15) . ?
C54 C55 1.453(19) . ?
C56 N4 1.403(15) . ?
C57 O2 1.279(16) . ?
C57 O14 1.281(14) . ?
C57 C79 1.51(2) . ?
C58 N16 1.470(15) . ?
C59 N4 1.327(14) . ?
C59 N14 1.327(15) . ?
C60 O13 1.252(16) . ?
C60 O4 1.276(16) . ?
C61 O6 1.336(12) . ?
C63 N6 1.359(15) . ?
C63 C66 1.374(17) . ?
C63 C70 1.430(18) . ?
C64 N12 1.431(13) . ?
C64 C70 1.572(17) . ?
C65 N6 1.334(15) . ?
C65 N13 1.343(13) . ?
C66 N13 1.307(17) . ?
C67 N16 1.276(17) . ?
C68 N8 1.529(17) . ?
C71 C75 1.49(2) . ?
C73 N15 1.486(19) . ?
C75 O28 1.189(15) . ?
C75 O30 1.283(18) . ?
C76 C77 1.36(2) . ?
C76 N9 1.472(19) . ?
C77 N10 1.33(2) . ?
C78 N9 1.271(18) . ?
C78 N10 1.29(2) . ?
C80 N3 1.288(17) . ?
C80 N11 1.348(15) . ?
C81 O10 1.244(18) . ?
C81 O5 1.29(2) . ?
C81 C82 1.53(2) . ?
C85 O16 1.21(3) . ?
C85 O12 1.31(2) . ?
C85 C86 1.37(3) . ?
C87 O32 1.223(19) . ?
C87 O31 1.280(17) . ?

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
O14 Dy1 O6 72.5(3) . . ?
O14 Dy1 N2 134.1(3) . . ?
O6 Dy1 N2 66.7(3) . . ?
O14 Dy1 O1 121.9(2) . . ?
O6 Dy1 O1 83.2(3) . . ?
N2 Dy1 O1 73.6(3) . . ?
O14 Dy1 N4 89.4(3) . . ?
O6 Dy1 N4 141.2(3) . . ?
N2 Dy1 N4 136.1(3) . . ?
O1 Dy1 N4 77.8(3) . . ?
O14 Dy1 O13 78.8(3) . . ?
O6 Dy1 O13 130.5(3) . . ?
N2 Dy1 O13 112.9(3) . . ?
O1 Dy1 O13 146.1(3) . . ?
N4 Dy1 O13 75.9(3) . . ?
O14 Dy1 O4 84.3(3) . . ?
O6 Dy1 O4 84.6(3) . . ?
N2 Dy1 O4 72.1(3) . . ?
O1 Dy1 O4 145.6(3) . . ?
N4 Dy1 O4 128.4(3) . . ?
O13 Dy1 O4 52.6(3) . . ?
O14 Dy1 N8 152.2(3) . . ?
O6 Dy1 N8 131.2(3) . . ?
N2 Dy1 N8 64.7(3) . . ?
O1 Dy1 N8 79.9(3) . . ?
N4 Dy1 N8 78.1(3) . . ?
O13 Dy1 N8 74.2(3) . . ?
O4 Dy1 N8 84.3(3) . . ?
O14 Dy1 O8 69.2(2) . . ?
O6 Dy1 O8 66.0(2) . . ?
N2 Dy1 O8 110.1(3) . . ?
O1 Dy1 O8 52.7(2) . . ?
N4 Dy1 O8 75.7(3) . . ?
O13 Dy1 O8 136.9(3) . . ?
O4 Dy1 O8 144.8(3) . . ?
N8 Dy1 O8 129.4(3) . . ?
O14 Dy1 C19 96.3(3) . . ?
O6 Dy1 C19 71.7(3) . . ?
N2 Dy1 C19 90.3(3) . . ?
O1 Dy1 C19 25.6(3) . . ?
N4 Dy1 C19 76.8(3) . . ?
O13 Dy1 C19 152.2(4) . . ?
O4 Dy1 C19 154.8(3) . . ?
N8 Dy1 C19 104.7(3) . . ?
O8 Dy1 C19 27.1(3) . . ?
O14 Dy1 C60 82.5(3) . . ?
O6 Dy1 C60 109.2(4) . . ?
N2 Dy1 C60 91.6(4) . . ?
O1 Dy1 C60 155.5(3) . . ?
N4 Dy1 C60 101.7(4) . . ?
O13 Dy1 C60 26.1(4) . . ?
O4 Dy1 C60 26.7(4) . . ?
N8 Dy1 C60 76.0(4) . . ?
O8 Dy1 C60 151.5(3) . . ?
C19 Dy1 C60 178.1(4) . . ?
O14 Dy1 Dy2 42.6(2) . . ?
O6 Dy1 Dy2 39.59(15) . . ?
N2 Dy1 Dy2 105.4(2) . . ?
O1 Dy1 Dy2 86.40(17) . . ?
N4 Dy1 Dy2 105.2(2) . . ?
O13 Dy1 Dy2 120.9(2) . . ?
O4 Dy1 Dy2 103.9(2) . . ?
N8 Dy1 Dy2 165.0(2) . . ?
O8 Dy1 Dy2 40.89(17) . . ?
C19 Dy1 Dy2 62.7(2) . . ?
C60 Dy1 Dy2 116.8(3) . . ?
O24 Dy4 O25 71.5(3) . . ?
O24 Dy4 N5 134.1(3) . . ?
O25 Dy4 N5 67.1(3) . . ?
O24 Dy4 O29 122.2(3) . . ?
O25 Dy4 O29 85.3(3) . . ?
N5 Dy4 O29 73.3(3) . . ?
O24 Dy4 N6 89.0(3) . . ?
O25 Dy4 N6 141.8(3) . . ?
N5 Dy4 N6 136.4(4) . . ?
O29 Dy4 N6 77.7(3) . . ?
O24 Dy4 O26 85.3(3) . . ?
O25 Dy4 O26 84.2(3) . . ?
N5 Dy4 O26 72.0(3) . . ?
O29 Dy4 O26 145.2(3) . . ?
N6 Dy4 O26 127.8(3) . . ?
O24 Dy4 O21 69.8(3) . . ?
O25 Dy4 O21 66.8(2) . . ?
N5 Dy4 O21 109.2(3) . . ?
O29 Dy4 O21 52.4(3) . . ?
N6 Dy4 O21 75.7(3) . . ?
O26 Dy4 O21 146.3(3) . . ?
O24 Dy4 O27 81.1(3) . . ?
O25 Dy4 O27 129.6(3) . . ?
N5 Dy4 O27 111.3(4) . . ?
O29 Dy4 O27 144.5(3) . . ?
N6 Dy4 O27 76.3(3) . . ?
O26 Dy4 O27 51.5(3) . . ?
O21 Dy4 O27 139.4(3) . . ?
O24 Dy4 N12 152.5(3) . . ?
O25 Dy4 N12 132.5(3) . . ?
N5 Dy4 N12 65.6(3) . . ?
O29 Dy4 N12 78.5(3) . . ?
N6 Dy4 N12 77.3(4) . . ?
O26 Dy4 N12 84.5(3) . . ?
O21 Dy4 N12 127.6(3) . . ?
O27 Dy4 N12 72.6(3) . . ?
O24 Dy4 C46 96.6(4) . . ?
O25 Dy4 C46 72.3(3) . . ?
N5 Dy4 C46 88.9(3) . . ?
O29 Dy4 C46 25.7(3) . . ?
N6 Dy4 C46 77.9(3) . . ?
O26 Dy4 C46 154.3(3) . . ?
O21 Dy4 C46 27.0(3) . . ?
O27 Dy4 C46 154.1(3) . . ?
N12 Dy4 C46 103.6(4) . . ?
O24 Dy4 C29 84.8(4) . . ?
O25 Dy4 C29 108.5(4) . . ?
N5 Dy4 C29 90.3(4) . . ?
O29 Dy4 C29 152.8(4) . . ?
N6 Dy4 C29 101.9(4) . . ?
O26 Dy4 C29 25.9(3) . . ?
O21 Dy4 C29 154.4(4) . . ?
O27 Dy4 C29 25.8(4) . . ?
N12 Dy4 C29 75.0(4) . . ?
C46 Dy4 C29 178.6(4) . . ?
O24 Dy4 Dy5 41.8(2) . . ?
O25 Dy4 Dy5 40.11(19) . . ?
N5 Dy4 Dy5 106.0(2) . . ?
O29 Dy4 Dy5 87.4(2) . . ?
N6 Dy4 Dy5 104.5(3) . . ?
O26 Dy4 Dy5 105.1(2) . . ?
O21 Dy4 Dy5 41.35(17) . . ?
O27 Dy4 Dy5 122.3(2) . . ?
N12 Dy4 Dy5 165.1(2) . . ?
C46 Dy4 Dy5 63.0(3) . . ?
C29 Dy4 Dy5 118.4(3) . . ?
O3 Dy3 O7 84.2(4) . . ?
O3 Dy3 O12 78.1(4) . . ?
O7 Dy3 O12 82.1(4) . . ?
O3 Dy3 N1 142.9(4) . . ?
O7 Dy3 N1 65.3(3) . . ?
O12 Dy3 N1 77.2(4) . . ?
O3 Dy3 O10 125.7(4) . . ?
O7 Dy3 O10 85.7(3) . . ?
O12 Dy3 O10 151.9(4) . . ?
N1 Dy3 O10 74.7(4) . . ?
O3 Dy3 N3 83.1(4) . . ?
O7 Dy3 N3 144.2(4) . . ?
O12 Dy3 N3 127.3(5) . . ?
N1 Dy3 N3 134.0(4) . . ?
O10 Dy3 N3 75.1(4) . . ?
O3 Dy3 O16 73.5(5) . . ?
O7 Dy3 O16 130.9(4) . . ?
O12 Dy3 O16 51.2(5) . . ?
N1 Dy3 O16 110.2(5) . . ?
O10 Dy3 O16 142.5(4) . . ?
N3 Dy3 O16 76.3(5) . . ?
O3 Dy3 O5 73.7(4) . . ?
O7 Dy3 O5 68.6(3) . . ?
O12 Dy3 O5 140.8(4) . . ?
N1 Dy3 O5 110.9(4) . . ?
O10 Dy3 O5 53.1(3) . . ?
N3 Dy3 O5 75.8(4) . . ?
O16 Dy3 O5 138.9(5) . . ?
O3 Dy3 N16 143.1(4) . . ?
O7 Dy3 N16 129.2(3) . . ?
O12 Dy3 N16 90.3(4) . . ?
N1 Dy3 N16 64.0(4) . . ?
O10 Dy3 N16 78.1(4) . . ?
N3 Dy3 N16 76.4(4) . . ?
O16 Dy3 N16 72.0(5) . . ?
O5 Dy3 N16 128.3(4) . . ?
O3 Dy3 C81 99.9(5) . . ?
O7 Dy3 C81 77.6(4) . . ?
O12 Dy3 C81 159.7(4) . . ?
N1 Dy3 C81 93.9(5) . . ?
O10 Dy3 C81 26.0(4) . . ?
N3 Dy3 C81 71.9(5) . . ?
O16 Dy3 C81 148.1(5) . . ?
O5 Dy3 C81 27.1(4) . . ?
N16 Dy3 C81 102.2(5) . . ?
O3 Dy3 C85 75.0(6) . . ?
O7 Dy3 C85 107.8(6) . . ?
O12 Dy3 C85 26.5(6) . . ?
N1 Dy3 C85 93.9(6) . . ?
O10 Dy3 C85 157.2(5) . . ?
N3 Dy3 C85 100.9(7) . . ?
O16 Dy3 C85 24.7(5) . . ?
O5 Dy3 C85 148.7(5) . . ?
N16 Dy3 C85 79.2(6) . . ?
C81 Dy3 C85 171.8(7) . . ?
O3 Dy3 Dy2 59.2(3) . . ?
O7 Dy3 Dy2 38.44(18) . . ?
O12 Dy3 Dy2 103.9(3) . . ?
N1 Dy3 Dy2 100.9(2) . . ?
O10 Dy3 Dy2 81.0(2) . . ?
N3 Dy3 Dy2 107.7(3) . . ?
O16 Dy3 Dy2 131.1(4) . . ?
O5 Dy3 Dy2 37.66(19) . . ?
N16 Dy3 Dy2 156.8(3) . . ?
C81 Dy3 Dy2 59.4(3) . . ?
C85 Dy3 Dy2 121.0(5) . . ?
O15 Dy2 O5 96.4(4) . . ?
O15 Dy2 O6 76.9(3) . . ?
O5 Dy2 O6 148.2(3) . . ?
O15 Dy2 O8 81.7(3) . . ?
O5 Dy2 O8 143.5(3) . . ?
O6 Dy2 O8 67.1(2) . . ?
O15 Dy2 O7 90.0(3) . . ?
O5 Dy2 O7 69.9(3) . . ?
O6 Dy2 O7 79.0(2) . . ?
O8 Dy2 O7 146.1(2) . . ?
O15 Dy2 O11 121.9(3) . . ?
O5 Dy2 O11 77.8(3) . . ?
O6 Dy2 O11 132.3(3) . . ?
O8 Dy2 O11 72.8(3) . . ?
O7 Dy2 O11 136.9(3) . . ?
O15 Dy2 O14 139.9(3) . . ?
O5 Dy2 O14 123.7(3) . . ?
O6 Dy2 O14 68.3(3) . . ?
O8 Dy2 O14 67.2(2) . . ?
O7 Dy2 O14 101.8(3) . . ?
O11 Dy2 O14 73.1(3) . . ?
O15 Dy2 O9 72.5(3) . . ?
O5 Dy2 O9 71.8(3) . . ?
O6 Dy2 O9 132.3(3) . . ?
O8 Dy2 O9 72.9(3) . . ?
O7 Dy2 O9 135.5(3) . . ?
O11 Dy2 O9 50.6(3) . . ?
O14 Dy2 O9 118.1(3) . . ?
O15 Dy2 O2 162.6(4) . . ?
O5 Dy2 O2 73.6(4) . . ?
O6 Dy2 O2 103.9(3) . . ?
O8 Dy2 O2 114.9(3) . . ?
O7 Dy2 O2 73.3(3) . . ?
O11 Dy2 O2 70.7(3) . . ?
O14 Dy2 O2 51.6(3) . . ?
O9 Dy2 O2 116.1(3) . . ?
O15 Dy2 C18 97.1(4) . . ?
O5 Dy2 C18 73.6(4) . . ?
O6 Dy2 C18 137.6(4) . . ?
O8 Dy2 C18 70.5(3) . . ?
O7 Dy2 C18 143.4(3) . . ?
O11 Dy2 C18 25.3(4) . . ?
O14 Dy2 C18 95.5(4) . . ?
O9 Dy2 C18 25.3(4) . . ?
O2 Dy2 C18 93.6(4) . . ?
O15 Dy2 C57 163.5(4) . . ?
O5 Dy2 C57 98.4(4) . . ?
O6 Dy2 C57 86.7(3) . . ?
O8 Dy2 C57 90.6(4) . . ?
O7 Dy2 C57 88.4(4) . . ?
O11 Dy2 C57 68.6(4) . . ?
O14 Dy2 C57 25.8(3) . . ?
O9 Dy2 C57 119.2(4) . . ?
O2 Dy2 C57 25.8(3) . . ?
C18 Dy2 C57 93.9(4) . . ?
O15 Dy2 Dy1 101.9(3) . . ?
O5 Dy2 Dy1 161.7(3) . . ?
O6 Dy2 Dy1 39.16(18) . . ?
O8 Dy2 Dy1 42.80(15) . . ?
O7 Dy2 Dy1 108.63(15) . . ?
O11 Dy2 Dy1 93.3(2) . . ?
O14 Dy2 Dy1 38.05(18) . . ?
O9 Dy2 Dy1 114.8(2) . . ?
O2 Dy2 Dy1 88.4(2) . . ?
C18 Dy2 Dy1 104.9(3) . . ?
C57 Dy2 Dy1 63.3(3) . . ?
O30 Dy6 O22 85.6(4) . . ?
O30 Dy6 O19 126.0(4) . . ?
O22 Dy6 O19 86.7(3) . . ?
O30 Dy6 O31 78.9(4) . . ?
O22 Dy6 O31 80.0(3) . . ?
O19 Dy6 O31 151.0(3) . . ?
O30 Dy6 N7 144.9(4) . . ?
O22 Dy6 N7 66.6(3) . . ?
O19 Dy6 N7 75.3(3) . . ?
O31 Dy6 N7 75.7(3) . . ?
O30 Dy6 O32 75.7(5) . . ?
O22 Dy6 O32 130.8(4) . . ?
O19 Dy6 O32 140.6(4) . . ?
O31 Dy6 O32 52.1(4) . . ?
N7 Dy6 O32 106.0(4) . . ?
O30 Dy6 N9 81.1(4) . . ?
O22 Dy6 N9 142.6(4) . . ?
O19 Dy6 N9 73.6(4) . . ?
O31 Dy6 N9 130.5(4) . . ?
N7 Dy6 N9 133.9(4) . . ?
O32 Dy6 N9 79.2(5) . . ?
O30 Dy6 O17 76.2(4) . . ?
O22 Dy6 O17 66.3(3) . . ?
O19 Dy6 O17 52.0(3) . . ?
O31 Dy6 O17 139.2(3) . . ?
N7 Dy6 O17 108.8(3) . . ?
O32 Dy6 O17 145.2(4) . . ?
N9 Dy6 O17 76.5(4) . . ?
O30 Dy6 N15 142.0(5) . . ?
O22 Dy6 N15 129.7(4) . . ?
O19 Dy6 N15 76.1(4) . . ?
O31 Dy6 N15 92.6(4) . . ?
N7 Dy6 N15 63.4(4) . . ?
O32 Dy6 N15 70.2(5) . . ?
N9 Dy6 N15 76.7(4) . . ?
O17 Dy6 N15 126.4(4) . . ?
O30 Dy6 C54 100.6(5) . . ?
O22 Dy6 C54 76.0(4) . . ?
O19 Dy6 C54 26.3(4) . . ?
O31 Dy6 C54 156.0(4) . . ?
N7 Dy6 C54 93.1(4) . . ?
O32 Dy6 C54 151.5(5) . . ?
N9 Dy6 C54 72.3(4) . . ?
O17 Dy6 C54 25.7(3) . . ?
N15 Dy6 C54 101.4(5) . . ?
O30 Dy6 C87 74.1(5) . . ?
O22 Dy6 C87 105.7(4) . . ?
O19 Dy6 C87 157.9(4) . . ?
O31 Dy6 C87 26.7(4) . . ?
N7 Dy6 C87 92.7(4) . . ?
O32 Dy6 C87 25.4(4) . . ?
N9 Dy6 C87 104.0(5) . . ?
O17 Dy6 C87 149.8(4) . . ?
N15 Dy6 C87 81.9(5) . . ?
C54 Dy6 C87 174.1(4) . . ?
O30 Dy6 Dy5 63.2(3) . . ?
O22 Dy6 Dy5 36.62(16) . . ?
O19 Dy6 Dy5 79.9(2) . . ?
O31 Dy6 Dy5 103.1(3) . . ?
N7 Dy6 Dy5 99.6(2) . . ?
O32 Dy6 Dy5 136.1(3) . . ?
N9 Dy6 Dy5 107.3(3) . . ?
O17 Dy6 Dy5 36.4(2) . . ?
N15 Dy6 Dy5 153.5(3) . . ?
C54 Dy6 Dy5 57.2(3) . . ?
C87 Dy6 Dy5 120.9(4) . . ?
O28 Dy5 O17 92.3(4) . . ?
O28 Dy5 O25 77.2(3) . . ?
O17 Dy5 O25 147.1(2) . . ?
O28 Dy5 O22 87.4(3) . . ?
O17 Dy5 O22 68.9(3) . . ?
O25 Dy5 O22 79.5(3) . . ?
O28 Dy5 O21 83.3(3) . . ?
O17 Dy5 O21 143.4(3) . . ?
O25 Dy5 O21 67.1(2) . . ?
O22 Dy5 O21 146.5(3) . . ?
O28 Dy5 O20 124.0(4) . . ?
O17 Dy5 O20 80.2(3) . . ?
O25 Dy5 O20 131.5(3) . . ?
O22 Dy5 O20 137.0(3) . . ?
O21 Dy5 O20 72.6(3) . . ?
O28 Dy5 O24 141.3(4) . . ?
O17 Dy5 O24 126.2(3) . . ?
O25 Dy5 O24 68.2(3) . . ?
O22 Dy5 O24 102.2(3) . . ?
O21 Dy5 O24 67.9(3) . . ?
O20 Dy5 O24 72.5(3) . . ?
O28 Dy5 O18 74.5(4) . . ?
O17 Dy5 O18 71.4(3) . . ?
O25 Dy5 O18 132.5(3) . . ?
O22 Dy5 O18 135.4(3) . . ?
O21 Dy5 O18 72.4(3) . . ?
O20 Dy5 O18 50.3(4) . . ?
O24 Dy5 O18 117.5(3) . . ?
O28 Dy5 O23 159.6(3) . . ?
O17 Dy5 O23 76.2(3) . . ?
O25 Dy5 O23 103.3(3) . . ?
O22 Dy5 O23 72.7(3) . . ?
O21 Dy5 O23 116.0(3) . . ?
O20 Dy5 O23 71.3(3) . . ?
O24 Dy5 O23 51.6(3) . . ?
O18 Dy5 O23 116.3(4) . . ?
O28 Dy5 C53 98.9(5) . . ?
O17 Dy5 C53 74.2(4) . . ?
O25 Dy5 C53 137.8(4) . . ?
O22 Dy5 C53 142.8(4) . . ?
O21 Dy5 C53 70.7(4) . . ?
O20 Dy5 C53 25.5(4) . . ?
O24 Dy5 C53 95.4(5) . . ?
O18 Dy5 C53 24.8(4) . . ?
O23 Dy5 C53 94.1(5) . . ?
O28 Dy5 C40 162.3(4) . . ?
O17 Dy5 C40 101.5(4) . . ?
O25 Dy5 C40 85.2(4) . . ?
O22 Dy5 C40 87.2(3) . . ?
O21 Dy5 C40 91.9(4) . . ?
O20 Dy5 C40 70.1(4) . . ?
O24 Dy5 C40 25.7(3) . . ?
O18 Dy5 C40 120.4(4) . . ?
O23 Dy5 C40 25.9(3) . . ?
C53 Dy5 C40 95.6(5) . . ?
O28 Dy5 Dy4 102.9(3) . . ?
O17 Dy5 Dy4 164.7(2) . . ?
O25 Dy5 Dy4 39.52(15) . . ?
O22 Dy5 Dy4 110.1(2) . . ?
O21 Dy5 Dy4 42.27(19) . . ?
O20 Dy5 Dy4 92.1(3) . . ?
O24 Dy5 Dy4 38.5(2) . . ?
O18 Dy5 Dy4 113.6(3) . . ?
O23 Dy5 Dy4 88.9(2) . . ?
C53 Dy5 Dy4 104.2(4) . . ?
C40 Dy5 Dy4 63.4(3) . . ?
C22 C2 C4 119.5(13) . . ?
C9 C3 C12 115.5(13) . . ?
C5 C4 C2 124.2(13) . . ?
C4 C5 C10 117.5(13) . . ?
C58 C7 C11 113.9(13) . . ?
C69 C8 C42 123.0(14) . . ?
C3 C9 C10 122.8(13) . . ?
C5 C10 C17 120.5(13) . . ?
C5 C10 C9 123.4(13) . . ?
C17 C10 C9 116.0(13) . . ?
C16 C11 N3 107.1(13) . . ?
C16 C11 C7 128.0(12) . . ?
N3 C11 C7 124.9(12) . . ?
N1 C12 C3 124.6(13) . . ?
N1 C12 C67 115.2(12) . . ?
C3 C12 C67 120.1(14) . . ?
C15 C13 C14 117.8(12) . . ?
C20 C14 C13 123.4(13) . . ?
C13 C15 C69 127.4(12) . . ?
C13 C15 C25 116.1(12) . . ?
C69 C15 C25 116.4(12) . . ?
N11 C16 C11 107.7(11) . . ?
N1 C17 C10 123.1(13) . . ?
N1 C17 C22 114.1(11) . . ?
C10 C17 C22 122.7(12) . . ?
O9 C18 O11 120.4(12) . . ?
O9 C18 C1 119.1(16) . . ?
O11 C18 C1 120.5(15) . . ?
O9 C18 Dy2 62.0(7) . . ?
O11 C18 Dy2 58.4(6) . . ?
C1 C18 Dy2 176.9(13) . . ?
O1 C19 O8 121.1(10) . . ?
O1 C19 C6 120.2(10) . . ?
O8 C19 C6 118.3(9) . . ?
O1 C19 Dy1 58.6(6) . . ?
O8 C19 Dy1 62.8(5) . . ?
C6 C19 Dy1 168.5(8) . . ?
N2 C20 C14 119.7(13) . . ?
N2 C20 C24 117.0(10) . . ?
C14 C20 C24 123.2(13) . . ?
C68 C21 C56 116.2(11) . . ?
O7 C22 C2 126.6(12) . . ?
O7 C22 C17 118.0(10) . . ?
C2 C22 C17 115.4(11) . . ?
C76 C23 C73 114.3(15) . . ?
N8 C24 C20 118.3(12) . . ?
N2 C25 C61 118.4(9) . . ?
N2 C25 C15 121.3(10) . . ?
C61 C25 C15 120.3(11) . . ?
O15 C26 O3 121(2) . . ?
O15 C26 C83 123.7(19) . . ?
O3 C26 C83 115(2) . . ?
N14 C27 C56 108.3(12) . . ?
O27 C29 O26 119.9(13) . . ?
O27 C29 C84 123.3(16) . . ?
O26 C29 C84 116.6(16) . . ?
O27 C29 Dy4 60.5(7) . . ?
O26 C29 Dy4 60.2(7) . . ?
C84 C29 Dy4 173.3(15) . . ?
N5 C30 C31 119.7(12) . . ?
N5 C30 C37 114.1(11) . . ?
C31 C30 C37 126.1(13) . . ?
C30 C31 C32 123.0(13) . . ?
C33 C32 C31 118.7(12) . . ?
C32 C33 C34 123.8(12) . . ?
C32 C33 C38 116.4(11) . . ?
C34 C33 C38 119.6(12) . . ?
C33 C34 C35 117.9(13) . . ?
C36 C35 C34 122.3(14) . . ?
C35 C36 C39 120.0(15) . . ?
N12 C37 C30 120.6(12) . . ?
C39 C38 N5 115.7(10) . . ?
C39 C38 C33 121.4(11) . . ?
N5 C38 C33 122.8(11) . . ?
C38 C39 O25 119.0(10) . . ?
C38 C39 C36 118.7(12) . . ?
O25 C39 C36 122.2(13) . . ?
O24 C40 O23 119.0(14) . . ?
O24 C40 C74 118.8(14) . . ?
O23 C40 C74 122.2(15) . . ?
O24 C40 Dy5 57.3(7) . . ?
O23 C40 Dy5 61.7(8) . . ?
C74 C40 Dy5 175.5(11) . . ?
C50 C41 C51 119.3(14) . . ?
C61 C42 C8 120.4(12) . . ?
C50 C43 C44 119.9(13) . . ?
C50 C43 C62 122.2(13) . . ?
C44 C43 C62 117.7(14) . . ?
N7 C44 C43 121.4(12) . . ?
N7 C44 C52 117.0(10) . . ?
C43 C44 C52 121.6(12) . . ?
O29 C46 O21 119.2(12) . . ?
O29 C46 C88 118.2(13) . . ?
O21 C46 C88 122.3(13) . . ?
O29 C46 Dy4 58.8(6) . . ?
O21 C46 Dy4 61.4(6) . . ?
C88 C46 Dy4 165.0(8) . . ?
N7 C47 C48 122.7(16) . . ?
N7 C47 C49 115.1(14) . . ?
C48 C47 C49 122.2(15) . . ?
C62 C48 C47 120.9(16) . . ?
N15 C49 C47 118.1(14) . . ?
C43 C50 C41 119.8(13) . . ?
C52 C51 C41 122.8(13) . . ?
O22 C52 C51 124.6(11) . . ?
O22 C52 C44 118.9(10) . . ?
C51 C52 C44 116.5(10) . . ?
O18 C53 O20 124.2(14) . . ?
O18 C53 C72 119.5(19) . . ?
O20 C53 C72 116.2(18) . . ?
O18 C53 Dy5 63.8(8) . . ?
O20 C53 Dy5 60.4(7) . . ?
C72 C53 Dy5 176.4(16) . . ?
O17 C54 O19 120.7(14) . . ?
O17 C54 C55 119.4(13) . . ?
O19 C54 C55 119.8(15) . . ?
O17 C54 Dy6 62.1(7) . . ?
O19 C54 Dy6 58.7(8) . . ?
C55 C54 Dy6 178.3(12) . . ?
C27 C56 N4 105.5(11) . . ?
C27 C56 C21 129.1(12) . . ?
N4 C56 C21 125.2(11) . . ?
O2 C57 O14 119.1(12) . . ?
O2 C57 C79 121.1(14) . . ?
O14 C57 C79 119.8(14) . . ?
O2 C57 Dy2 60.4(7) . . ?
O14 C57 Dy2 58.9(7) . . ?
C79 C57 Dy2 174.9(14) . . ?
N16 C58 C7 113.3(13) . . ?
N4 C59 N14 109.2(11) . . ?
O13 C60 O4 120.2(13) . . ?
O13 C60 C28 119.5(15) . . ?
O4 C60 C28 120.2(14) . . ?
O13 C60 Dy1 60.0(7) . . ?
O4 C60 Dy1 60.7(7) . . ?
C28 C60 Dy1 170.1(13) . . ?
O6 C61 C42 126.4(10) . . ?
O6 C61 C25 114.9(10) . . ?
C42 C61 C25 118.6(10) . . ?
C48 C62 C43 118.4(14) . . ?
N6 C63 C66 105.6(12) . . ?
N6 C63 C70 124.5(11) . . ?
C66 C63 C70 129.6(12) . . ?
N12 C64 C70 110.9(10) . . ?
N6 C65 N13 109.6(11) . . ?
N13 C66 C63 110.0(12) . . ?
N16 C67 C12 117.8(13) . . ?
C21 C68 N8 114.1(11) . . ?
C8 C69 C15 120.7(14) . . ?
C63 C70 C64 120.3(12) . . ?
N15 C73 C23 112.6(13) . . ?
O28 C75 O30 126.0(16) . . ?
O28 C75 C71 120.3(17) . . ?
O30 C75 C71 113.5(15) . . ?
C77 C76 C23 131.6(16) . . ?
C77 C76 N9 104.2(15) . . ?
C23 C76 N9 124.1(15) . . ?
N10 C77 C76 108.4(16) . . ?
N9 C78 N10 114.0(16) . . ?
N3 C80 N11 109.7(13) . . ?
O10 C81 O5 122.6(16) . . ?
O10 C81 C82 117.3(18) . . ?
O5 C81 C82 120.1(16) . . ?
O10 C81 Dy3 60.4(9) . . ?
O5 C81 Dy3 62.5(8) . . ?
C82 C81 Dy3 173.2(11) . . ?
O16 C85 O12 115(2) . . ?
O16 C85 C86 127(3) . . ?
O12 C85 C86 115(3) . . ?
O16 C85 Dy3 59.5(15) . . ?
O12 C85 Dy3 55.6(12) . . ?
C86 C85 Dy3 166(2) . . ?
O32 C87 O31 118.5(14) . . ?
O32 C87 C45 124.2(18) . . ?
O31 C87 C45 117.3(17) . . ?
O32 C87 Dy6 60.1(8) . . ?
O31 C87 Dy6 58.8(7) . . ?
C45 C87 Dy6 174.0(15) . . ?
C19 O1 Dy1 95.7(7) . . ?
C57 O2 Dy2 93.8(8) . . ?
C26 O3 Dy3 151.7(13) . . ?
C60 O4 Dy1 92.7(8) . . ?
C81 O5 Dy2 133.4(10) . . ?
C81 O5 Dy3 90.3(9) . . ?
Dy2 O5 Dy3 102.1(3) . . ?
C61 O6 Dy1 121.5(6) . . ?
C61 O6 Dy2 136.1(7) . . ?
Dy1 O6 Dy2 101.2(3) . . ?
C22 O7 Dy3 122.7(7) . . ?
C22 O7 Dy2 128.2(7) . . ?
Dy3 O7 Dy2 104.2(3) . . ?
C19 O8 Dy2 135.5(7) . . ?
C19 O8 Dy1 90.0(6) . . ?
Dy2 O8 Dy1 96.3(2) . . ?
C18 O9 Dy2 92.7(8) . . ?
C81 O10 Dy3 93.5(11) . . ?
C18 O11 Dy2 96.3(8) . . ?
C85 O12 Dy3 97.8(15) . . ?
C60 O13 Dy1 93.9(9) . . ?
C57 O14 Dy1 159.3(8) . . ?
C57 O14 Dy2 95.3(8) . . ?
Dy1 O14 Dy2 99.3(3) . . ?
C26 O15 Dy2 124.3(14) . . ?
C85 O16 Dy3 95.8(16) . . ?
C54 O17 Dy5 133.0(9) . . ?
C54 O17 Dy6 92.2(8) . . ?
Dy5 O17 Dy6 104.8(3) . . ?
C53 O18 Dy5 91.3(10) . . ?
C54 O19 Dy6 94.9(9) . . ?
C53 O20 Dy5 94.1(9) . . ?
C46 O21 Dy5 135.1(7) . . ?
C46 O21 Dy4 91.7(7) . . ?
Dy5 O21 Dy4 96.4(3) . . ?
C52 O22 Dy5 129.6(7) . . ?
C52 O22 Dy6 119.4(7) . . ?
Dy5 O22 Dy6 106.3(3) . . ?
C40 O23 Dy5 92.3(9) . . ?
C40 O24 Dy4 155.8(10) . . ?
C40 O24 Dy5 97.0(9) . . ?
Dy4 O24 Dy5 99.6(3) . . ?
C39 O25 Dy4 119.0(7) . . ?
C39 O25 Dy5 138.3(7) . . ?
Dy4 O25 Dy5 100.4(2) . . ?
C29 O26 Dy4 93.9(8) . . ?
C29 O27 Dy4 93.7(9) . . ?
C75 O28 Dy5 128.7(12) . . ?
C46 O29 Dy4 95.5(8) . . ?
C75 O30 Dy6 143.7(11) . . ?
C87 O31 Dy6 94.5(9) . . ?
C87 O32 Dy6 94.5(10) . . ?
C12 N1 C17 117.9(11) . . ?
C12 N1 Dy3 122.3(9) . . ?
C17 N1 Dy3 119.8(8) . . ?
C25 N2 C20 121.7(10) . . ?
C25 N2 Dy1 118.5(7) . . ?
C20 N2 Dy1 119.8(8) . . ?
C80 N3 C11 107.9(11) . . ?
C80 N3 Dy3 119.5(8) . . ?
C11 N3 Dy3 131.3(9) . . ?
C59 N4 C56 108.0(10) . . ?
C59 N4 Dy1 120.5(8) . . ?
C56 N4 Dy1 131.0(7) . . ?
C30 N5 C38 118.6(10) . . ?
C30 N5 Dy4 122.2(8) . . ?
C38 N5 Dy4 119.1(7) . . ?
C65 N6 C63 107.6(9) . . ?
C65 N6 Dy4 121.0(7) . . ?
C63 N6 Dy4 131.2(8) . . ?
C47 N7 C44 118.7(12) . . ?
C47 N7 Dy6 123.5(9) . . ?
C44 N7 Dy6 117.8(8) . . ?
C24 N8 C68 117.8(11) . . ?
C24 N8 Dy1 120.0(10) . . ?
C68 N8 Dy1 122.1(8) . . ?
C78 N9 C76 104.8(14) . . ?
C78 N9 Dy6 123.5(12) . . ?
C76 N9 Dy6 130.0(11) . . ?
C78 N10 C77 108.6(14) . . ?
C16 N11 C80 107.2(12) . . ?
C37 N12 C64 117.2(11) . . ?
C37 N12 Dy4 117.3(8) . . ?
C64 N12 Dy4 125.2(8) . . ?
C66 N13 C65 107.1(12) . . ?
C59 N14 C27 109.0(11) . . ?
C49 N15 C73 117.8(14) . . ?
C49 N15 Dy6 119.9(11) . . ?
C73 N15 Dy6 122.2(10) . . ?
C67 N16 C58 118.2(12) . . ?
C67 N16 Dy3 120.6(9) . . ?
C58 N16 Dy3 121.1(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N10 H10A O12 0.86 2.05 2.801(18) 145.5 1_665
N11 H11A O31 0.86 1.97 2.785(15) 158.1 1_455
N13 H13B O4 0.86 2.02 2.851(14) 163.7 1_565
N14 H14B O26 0.86 1.98 2.820(13) 164.7 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.221
_refine_diff_density_min         -2.076
_refine_diff_density_rms         0.183
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1037103'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H23 N6 Nd O9 S'
_chemical_formula_weight         643.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4831(4)
_cell_length_b                   10.3029(4)
_cell_length_c                   12.9928(5)
_cell_angle_alpha                86.142(3)
_cell_angle_beta                 87.700(3)
_cell_angle_gamma                76.628(3)
_cell_volume                     1231.83(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7344
_cell_measurement_theta_min      3.1544
_cell_measurement_theta_max      29.9806

_exptl_crystal_description       red
_exptl_crystal_colour            rod
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             642
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_process_details   

;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18389
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         30.05
_reflns_number_total             6393
_reflns_number_gt                5808
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0222P)²+0.2792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6393
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0523
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1917(2) 0.3377(2) 0.31755(17) 0.0291(4) Uani 1 1 d . C .
C2 C 1.3153(3) 0.3875(2) 0.31826(19) 0.0362(5) Uani 1 1 d . . .
H2 H 1.3667 0.3975 0.2569 0.043 Uiso 1 1 calc R . .
C3 C 1.3638(3) 0.4230(3) 0.4112(2) 0.0438(6) Uani 1 1 d . . .
H3 H 1.4476 0.4556 0.4093 0.053 Uiso 1 1 calc R . .
C4 C 1.2932(3) 0.4117(2) 0.5041(2) 0.0409(6) Uani 1 1 d . . .
H4 H 1.3294 0.4349 0.5640 0.049 Uiso 1 1 calc R . .
C5 C 1.1650(3) 0.3643(2) 0.50776(17) 0.0316(5) Uani 1 1 d . . .
C6 C 1.1156(2) 0.3263(2) 0.41474(16) 0.0269(4) Uani 1 1 d . . .
C7 C 1.0795(3) 0.3511(2) 0.59813(18) 0.0366(5) Uani 1 1 d . . .
H7 H 1.1065 0.3758 0.6606 0.044 Uiso 1 1 calc R . .
C8 C 0.9577(3) 0.3021(2) 0.59409(17) 0.0357(5) Uani 1 1 d . . .
H8 H 0.9014 0.2935 0.6533 0.043 Uiso 1 1 calc R . .
C9 C 0.9189(2) 0.2649(2) 0.49877(16) 0.0288(4) Uani 1 1 d . . .
C10 C 0.7914(2) 0.2084(2) 0.48876(16) 0.0308(5) Uani 1 1 d . . .
H10 H 0.7307 0.2007 0.5458 0.037 Uiso 1 1 calc R . .
C11 C 0.6383(3) 0.1103(2) 0.39837(19) 0.0377(5) Uani 1 1 d . . .
H11A H 0.5712 0.1605 0.3478 0.045 Uiso 1 1 calc R . .
H11B H 0.5884 0.1141 0.4651 0.045 Uiso 1 1 calc R . .
C12 C 0.6869(3) -0.0346(3) 0.3698(2) 0.0455(6) Uani 1 1 d . . .
H12A H 0.7713 -0.0773 0.4095 0.055 Uiso 1 1 calc R . .
H12B H 0.6103 -0.0800 0.3901 0.055 Uiso 1 1 calc R . .
C13 C 0.7238(3) -0.0541(2) 0.25782(19) 0.0368(5) Uani 1 1 d . . .
C14 C 0.6854(3) -0.1421(3) 0.1971(2) 0.0477(7) Uani 1 1 d . . .
H14 H 0.6298 -0.2034 0.2171 0.057 Uiso 1 1 calc R . .
C15 C 0.8149(3) -0.0262(3) 0.1054(2) 0.0425(6) Uani 1 1 d . . .
H15 H 0.8644 0.0055 0.0496 0.051 Uiso 1 1 calc R . .
C16 C 0.6844(4) 0.3604(5) -0.0499(3) 0.1051(16) Uani 1 1 d . . .
H16A H 0.7010 0.2728 -0.0756 0.158 Uiso 1 1 calc R A 2
H16B H 0.6459 0.4261 -0.1036 0.158 Uiso 1 1 calc R A 2
H16C H 0.6164 0.3670 0.0074 0.158 Uiso 1 1 calc R A 2
C17 C 0.9459(4) 0.3766(4) -0.1269(2) 0.0757(11) Uani 1 1 d . . .
H17A H 1.0435 0.3836 -0.1164 0.113 Uiso 1 1 calc R B 2
H17B H 0.8999 0.4476 -0.1745 0.113 Uiso 1 1 calc R B 2
H17C H 0.9473 0.2921 -0.1543 0.113 Uiso 1 1 calc R B 2
C18 C 0.5636(4) -0.1510(4) -0.1080(3) 0.0804(12) Uani 1 1 d . . .
H18A H 0.5142 -0.1889 -0.1572 0.121 Uiso 1 1 calc R . .
H18B H 0.5998 -0.0788 -0.1414 0.121 Uiso 1 1 calc R . .
H18C H 0.4975 -0.1180 -0.0528 0.121 Uiso 1 1 calc R . .
Nd1 Nd 0.930463(12) 0.207869(11) 0.238693(8) 0.02518(4) Uani 1 1 d . C .
N1 N 0.99512(19) 0.27741(17) 0.41207(13) 0.0264(4) Uani 1 1 d . . .
N2 N 0.7641(2) 0.17023(18) 0.40212(14) 0.0303(4) Uani 1 1 d . . .
N3 N 0.8059(2) 0.01932(19) 0.19922(15) 0.0356(4) Uani 1 1 d . . .
N4 N 0.7438(2) -0.1234(2) 0.10152(18) 0.0469(5) Uani 1 1 d . . .
H4A H 0.7364 -0.1663 0.0482 0.056 Uiso 1 1 calc R . .
N5 N 1.1693(3) -0.0366(2) 0.24211(18) 0.0439(5) Uani 1 1 d . . .
N6 N 0.6853(2) 0.45119(19) 0.22413(15) 0.0329(4) Uani 1 1 d . . .
O1 O 0.66325(19) 0.33823(17) 0.20829(15) 0.0443(4) Uani 1 1 d . . .
O2 O 0.5854(2) 0.5515(2) 0.2204(2) 0.0692(7) Uani 1 1 d . . .
O3 O 1.1023(2) 0.00744(18) 0.32338(13) 0.0481(5) Uani 1 1 d . . .
O4 O 0.8119(2) 0.45658(17) 0.24282(15) 0.0471(5) Uani 1 1 d . . .
O5 O 1.1274(2) 0.02613(18) 0.15759(13) 0.0431(4) Uani 1 1 d . . .
O6 O 1.2691(3) -0.1357(2) 0.2454(2) 0.0816(8) Uani 1 1 d . . .
O7 O 0.9193(2) 0.26436(19) 0.05614(12) 0.0469(4) Uani 1 1 d . . .
O8 O 0.6814(2) -0.2508(2) -0.06765(14) 0.0490(5) Uani 1 1 d . . .
H8A H 0.7426 -0.2724 -0.1135 0.073 Uiso 1 1 calc R . .
O9 O 1.13822(17) 0.30126(16) 0.23432(11) 0.0322(3) Uani 1 1 d . . .
S1 S 0.84946(11) 0.38854(9) -0.00924(6) 0.0515(3) Uani 0.827(2) 1 d P C 2
S1' S 0.8686(6) 0.2840(4) -0.0525(3) 0.0550(15) Uani 0.173(2) 1 d P C 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O9 1.324(2) . ?
C1 C2 1.384(3) . ?
C1 C6 1.440(3) . ?
C2 C3 1.410(3) . ?
C3 C4 1.368(4) . ?
C4 C5 1.409(3) . ?
C5 C7 1.417(3) . ?
C5 C6 1.424(3) . ?
C6 N1 1.354(3) . ?
C7 C8 1.368(3) . ?
C8 C9 1.408(3) . ?
C9 N1 1.329(3) . ?
C9 C10 1.471(3) . ?
C10 N2 1.272(3) . ?
C11 N2 1.469(3) . ?
C11 C12 1.523(3) . ?
C12 C13 1.498(3) . ?
C13 C14 1.361(3) . ?
C13 N3 1.381(3) . ?
C14 N4 1.359(3) . ?
C15 N3 1.328(3) . ?
C15 N4 1.334(3) . ?
C16 S1 1.764(4) . ?
C17 S1 1.746(3) . ?
C18 O8 1.422(4) . ?
Nd1 O9 2.3814(15) . ?
Nd1 O7 2.4045(16) . ?
Nd1 O3 2.5324(18) . ?
Nd1 N1 2.5485(16) . ?
Nd1 O4 2.5523(18) . ?
Nd1 O5 2.5679(18) . ?
Nd1 N3 2.5835(18) . ?
Nd1 O1 2.6107(18) . ?
Nd1 N2 2.6552(18) . ?
Nd1 N5 2.972(2) . ?
Nd1 N6 3.000(2) . ?
N5 O6 1.220(3) . ?
N5 O3 1.266(3) . ?
N5 O5 1.266(3) . ?
N6 O2 1.229(3) . ?
N6 O4 1.249(3) . ?
N6 O1 1.260(2) . ?
O7 S1' 1.495(4) . ?
O7 S1 1.5179(19) . ?

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
O9 C1 C2 124.8(2) . . ?
O9 C1 C6 118.05(19) . . ?
C2 C1 C6 117.1(2) . . ?
C1 C2 C3 120.5(2) . . ?
C4 C3 C2 122.9(2) . . ?
C3 C4 C5 119.1(2) . . ?
C4 C5 C7 124.8(2) . . ?
C4 C5 C6 118.7(2) . . ?
C7 C5 C6 116.5(2) . . ?
N1 C6 C5 122.3(2) . . ?
N1 C6 C1 116.01(18) . . ?
C5 C6 C1 121.7(2) . . ?
C8 C7 C5 120.5(2) . . ?
C7 C8 C9 118.9(2) . . ?
N1 C9 C8 122.4(2) . . ?
N1 C9 C10 115.51(18) . . ?
C8 C9 C10 122.1(2) . . ?
N2 C10 C9 120.0(2) . . ?
N2 C11 C12 110.2(2) . . ?
C13 C12 C11 115.4(2) . . ?
C14 C13 N3 108.7(2) . . ?
C14 C13 C12 128.1(2) . . ?
N3 C13 C12 123.2(2) . . ?
N4 C14 C13 106.8(2) . . ?
N3 C15 N4 111.3(2) . . ?
O9 Nd1 O7 86.15(6) . . ?
O9 Nd1 O3 82.89(6) . . ?
O7 Nd1 O3 125.10(6) . . ?
O9 Nd1 N1 65.13(5) . . ?
O7 Nd1 N1 145.01(6) . . ?
O3 Nd1 N1 72.97(6) . . ?
O9 Nd1 O4 78.94(6) . . ?
O7 Nd1 O4 80.91(6) . . ?
O3 Nd1 O4 147.08(6) . . ?
N1 Nd1 O4 74.53(6) . . ?
O9 Nd1 O5 77.23(6) . . ?
O7 Nd1 O5 75.05(6) . . ?
O3 Nd1 O5 50.06(6) . . ?
N1 Nd1 O5 114.54(6) . . ?
O4 Nd1 O5 147.01(6) . . ?
O9 Nd1 N3 150.94(6) . . ?
O7 Nd1 N3 85.35(6) . . ?
O3 Nd1 N3 79.47(6) . . ?
N1 Nd1 N3 129.42(6) . . ?
O4 Nd1 N3 126.78(6) . . ?
O5 Nd1 N3 73.73(6) . . ?
O9 Nd1 O1 126.36(5) . . ?
O7 Nd1 O1 74.99(6) . . ?
O3 Nd1 O1 147.98(6) . . ?
N1 Nd1 O1 105.38(6) . . ?
O4 Nd1 O1 49.05(5) . . ?
O5 Nd1 O1 139.81(6) . . ?
N3 Nd1 O1 77.73(6) . . ?
O9 Nd1 N2 127.15(5) . . ?
O7 Nd1 N2 141.72(6) . . ?
O3 Nd1 N2 82.15(6) . . ?
N1 Nd1 N2 62.02(6) . . ?
O4 Nd1 N2 87.26(6) . . ?
O5 Nd1 N2 125.46(6) . . ?
N3 Nd1 N2 72.97(6) . . ?
O1 Nd1 N2 69.87(6) . . ?
O9 Nd1 N5 78.56(6) . . ?
O7 Nd1 N5 100.13(6) . . ?
O3 Nd1 N5 24.99(6) . . ?
N1 Nd1 N5 93.57(6) . . ?
O4 Nd1 N5 157.35(6) . . ?
O5 Nd1 N5 25.08(6) . . ?
N3 Nd1 N5 75.69(6) . . ?
O1 Nd1 N5 153.28(6) . . ?
N2 Nd1 N5 104.36(6) . . ?
O9 Nd1 N6 102.65(5) . . ?
O7 Nd1 N6 77.23(6) . . ?
O3 Nd1 N6 157.56(6) . . ?
N1 Nd1 N6 89.47(5) . . ?
O4 Nd1 N6 24.33(5) . . ?
O5 Nd1 N6 152.23(5) . . ?
N3 Nd1 N6 102.46(6) . . ?
O1 Nd1 N6 24.73(5) . . ?
N2 Nd1 N6 77.20(6) . . ?
N5 Nd1 N6 176.96(5) . . ?
C9 N1 C6 119.35(18) . . ?
C9 N1 Nd1 123.32(14) . . ?
C6 N1 Nd1 117.31(13) . . ?
C10 N2 C11 117.21(19) . . ?
C10 N2 Nd1 119.05(14) . . ?
C11 N2 Nd1 123.72(14) . . ?
C15 N3 C13 105.53(19) . . ?
C15 N3 Nd1 120.82(16) . . ?
C13 N3 Nd1 133.64(15) . . ?
C15 N4 C14 107.6(2) . . ?
O6 N5 O3 121.3(2) . . ?
O6 N5 O5 121.8(2) . . ?
O3 N5 O5 117.0(2) . . ?
O6 N5 Nd1 178.4(2) . . ?
O3 N5 Nd1 57.68(12) . . ?
O5 N5 Nd1 59.30(12) . . ?
O2 N6 O4 121.9(2) . . ?
O2 N6 O1 120.7(2) . . ?
O4 N6 O1 117.35(19) . . ?
O2 N6 Nd1 178.58(18) . . ?
O4 N6 Nd1 57.31(11) . . ?
O1 N6 Nd1 60.06(11) . . ?
N6 O1 Nd1 95.21(13) . . ?
N5 O3 Nd1 97.33(14) . . ?
N6 O4 Nd1 98.36(13) . . ?
N5 O5 Nd1 95.61(13) . . ?
S1' O7 S1 47.83(17) . . ?
S1' O7 Nd1 161.6(2) . . ?
S1 O7 Nd1 134.07(11) . . ?
C1 O9 Nd1 123.39(13) . . ?
O7 S1 C17 105.53(15) . . ?
O7 S1 C16 105.91(18) . . ?
C17 S1 C16 99.24(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A O8 0.86 1.94 2.785(3) 169.4 .
O8 H8A O9 0.82 1.90 2.707(2) 170.1 2_755

_diffrn_measured_fraction_theta_max 0.884
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1037104'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H23 N6 O9 S Tb'
_chemical_formula_weight         658.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4373(5)
_cell_length_b                   10.2862(6)
_cell_length_c                   12.9039(6)
_cell_angle_alpha                85.730(4)
_cell_angle_beta                 88.061(4)
_cell_angle_gamma                76.723(5)
_cell_volume                     1215.59(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3513
_cell_measurement_theta_min      2.9874
_cell_measurement_theta_max      29.0922

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    3.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6922
_exptl_absorpt_correction_T_max  0.7107
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9651
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         29.16
_reflns_number_total             5491
_reflns_number_gt                4909
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0171P)²+0.2950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5491
_refine_ls_number_parameters     323
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1889(3) 0.3367(3) 0.3151(3) 0.0276(7) Uani 1 1 d . . .
C2 C 1.3121(4) 0.3863(3) 0.3155(3) 0.0365(8) Uani 1 1 d . . .
H2 H 1.3628 0.3960 0.2535 0.044 Uiso 1 1 calc R . .
C3 C 1.3632(4) 0.4228(4) 0.4079(3) 0.0409(9) Uani 1 1 d . . .
H3 H 1.4474 0.4556 0.4051 0.049 Uiso 1 1 calc R . .
C4 C 1.2932(4) 0.4118(3) 0.5016(3) 0.0392(9) Uani 1 1 d . . .
H4 H 1.3302 0.4359 0.5614 0.047 Uiso 1 1 calc R . .
C5 C 1.1650(4) 0.3637(3) 0.5068(2) 0.0291(7) Uani 1 1 d . . .
C6 C 1.1140(3) 0.3255(3) 0.4136(2) 0.0251(7) Uani 1 1 d . . .
C7 C 1.0808(4) 0.3509(3) 0.5976(3) 0.0361(8) Uani 1 1 d . . .
H7 H 1.1086 0.3764 0.6601 0.043 Uiso 1 1 calc R . .
C8 C 0.9585(4) 0.3014(3) 0.5945(2) 0.0341(8) Uani 1 1 d . . .
H8 H 0.9035 0.2921 0.6546 0.041 Uiso 1 1 calc R . .
C9 C 0.9172(4) 0.2648(3) 0.4994(2) 0.0280(7) Uani 1 1 d . . .
C10 C 0.7900(4) 0.2086(3) 0.4882(2) 0.0299(7) Uani 1 1 d . . .
H10 H 0.7294 0.1998 0.5453 0.036 Uiso 1 1 calc R . .
C11 C 0.6370(4) 0.1103(3) 0.3963(3) 0.0352(8) Uani 1 1 d . . .
H11A H 0.5697 0.1602 0.3446 0.042 Uiso 1 1 calc R . .
H11B H 0.5864 0.1133 0.4631 0.042 Uiso 1 1 calc R . .
C12 C 0.6872(4) -0.0342(3) 0.3684(3) 0.0426(9) Uani 1 1 d . . .
H12A H 0.7714 -0.0770 0.4096 0.051 Uiso 1 1 calc R . .
H12B H 0.6104 -0.0805 0.3871 0.051 Uiso 1 1 calc R . .
C13 C 0.7262(4) -0.0504(3) 0.2557(3) 0.0350(8) Uani 1 1 d . . .
C14 C 0.6916(4) -0.1383(4) 0.1934(3) 0.0455(10) Uani 1 1 d . . .
H14 H 0.6380 -0.2020 0.2123 0.055 Uiso 1 1 calc R . .
C15 C 0.8182(4) -0.0170(3) 0.1034(3) 0.0390(9) Uani 1 1 d . . .
H15 H 0.8675 0.0170 0.0480 0.047 Uiso 1 1 calc R . .
C16 C 0.6865(5) 0.3539(6) -0.0506(4) 0.0949(18) Uani 1 1 d U . .
H16A H 0.7090 0.2711 -0.0840 0.142 Uiso 1 1 calc R . .
H16B H 0.6425 0.4254 -0.0996 0.142 Uiso 1 1 calc R . .
H16C H 0.6200 0.3476 0.0065 0.142 Uiso 1 1 calc R . .
C17 C 0.9488(5) 0.3760(5) -0.1214(3) 0.0660(13) Uani 1 1 d U . .
H17A H 1.0458 0.3845 -0.1086 0.099 Uiso 1 1 calc R . .
H17B H 0.9032 0.4467 -0.1704 0.099 Uiso 1 1 calc R . .
H17C H 0.9529 0.2911 -0.1491 0.099 Uiso 1 1 calc R . .
C18 C 0.5681(5) -0.1513(5) -0.1092(4) 0.0780(17) Uani 1 1 d . . .
H18A H 0.5259 -0.1880 -0.1636 0.117 Uiso 1 1 calc R . .
H18B H 0.6014 -0.0742 -0.1370 0.117 Uiso 1 1 calc R . .
H18C H 0.4963 -0.1256 -0.0556 0.117 Uiso 1 1 calc R . .
Tb1 Tb 0.927212(16) 0.209242(14) 0.242418(11) 0.02403(5) Uani 1 1 d . . .
N1 N 0.9930(3) 0.2771(2) 0.41147(19) 0.0249(6) Uani 1 1 d . . .
N2 N 0.7620(3) 0.1717(2) 0.4012(2) 0.0279(6) Uani 1 1 d . . .
N3 N 0.8072(3) 0.0270(3) 0.1985(2) 0.0322(7) Uani 1 1 d . . .
N4 N 0.7499(3) -0.1157(3) 0.0978(2) 0.0447(8) Uani 1 1 d . . .
H4A H 0.7438 -0.1577 0.0436 0.054 Uiso 1 1 calc R . .
N5 N 1.1606(3) -0.0294(3) 0.2439(2) 0.0395(7) Uani 1 1 d . . .
N6 N 0.6870(3) 0.4485(3) 0.2251(2) 0.0325(6) Uani 1 1 d . . .
O1 O 0.6646(3) 0.3355(2) 0.2082(2) 0.0400(6) Uani 1 1 d . . .
O2 O 0.5892(3) 0.5502(3) 0.2202(3) 0.0622(9) Uani 1 1 d . . .
O3 O 1.0924(3) 0.0123(2) 0.32637(19) 0.0429(6) Uani 1 1 d . . .
O4 O 0.8156(3) 0.4519(2) 0.2464(2) 0.0406(6) Uani 1 1 d . . .
O5 O 1.1192(3) 0.0354(2) 0.15974(18) 0.0382(6) Uani 1 1 d . . .
O6 O 1.2602(3) -0.1293(3) 0.2476(3) 0.0753(11) Uani 1 1 d . . .
O7 O 0.9172(3) 0.2647(2) 0.06292(17) 0.0400(6) Uani 1 1 d . . .
O8 O 0.6874(3) -0.2488(3) -0.0670(2) 0.0478(7) Uani 1 1 d . . .
H8A H 0.7512 -0.2679 -0.1119 0.072 Uiso 1 1 d R . .
O9 O 1.1321(2) 0.2986(2) 0.23318(16) 0.0305(5) Uani 1 1 d . . .
S1' S 0.8649(14) 0.2809(12) -0.0424(8) 0.0485(3) Uani 0.0886(19) 1 d P . .
S1 S 0.84740(14) 0.38607(11) -0.00437(8) 0.0485(3) Uani 0.9114(19) 1 d 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
C1 O9 1.325(4) . ?
C1 C2 1.373(4) . ?
C1 C6 1.443(4) . ?
C2 C3 1.409(5) . ?
C3 C4 1.368(5) . ?
C4 C5 1.407(4) . ?
C5 C7 1.407(4) . ?
C5 C6 1.425(4) . ?
C6 N1 1.347(4) . ?
C7 C8 1.368(5) . ?
C8 C9 1.403(4) . ?
C9 N1 1.334(4) . ?
C9 C10 1.463(4) . ?
C10 N2 1.266(4) . ?
C11 N2 1.466(4) . ?
C11 C12 1.519(5) . ?
C12 C13 1.499(5) . ?
C13 C14 1.355(5) . ?
C13 N3 1.384(4) . ?
C14 N4 1.359(5) . ?
C15 N4 1.329(4) . ?
C15 N3 1.332(4) . ?
C16 S1 1.759(5) . ?
C17 S1 1.757(4) . ?
C18 O8 1.418(5) . ?
Tb1 O9 2.320(2) . ?
Tb1 O7 2.344(2) . ?
Tb1 O3 2.459(2) . ?
Tb1 O4 2.480(2) . ?
Tb1 N1 2.480(2) . ?
Tb1 O5 2.506(2) . ?
Tb1 N3 2.508(3) . ?
Tb1 O1 2.556(2) . ?
Tb1 N2 2.592(3) . ?
Tb1 N5 2.897(3) . ?
Tb1 N6 2.939(3) . ?
N5 O6 1.223(4) . ?
N5 O5 1.257(4) . ?
N5 O3 1.275(3) . ?
N6 O2 1.225(4) . ?
N6 O4 1.263(3) . ?
N6 O1 1.264(3) . ?
O7 S1' 1.447(11) . ?
O7 S1 1.499(3) . ?
S1' S1 1.196(11) . ?

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
O9 C1 C2 126.3(3) . . ?
O9 C1 C6 117.0(3) . . ?
C2 C1 C6 116.7(3) . . ?
C1 C2 C3 121.4(3) . . ?
C4 C3 C2 122.2(3) . . ?
C3 C4 C5 119.6(3) . . ?
C4 C5 C7 125.1(3) . . ?
C4 C5 C6 118.3(3) . . ?
C7 C5 C6 116.6(3) . . ?
N1 C6 C5 122.3(3) . . ?
N1 C6 C1 115.8(3) . . ?
C5 C6 C1 121.8(3) . . ?
C8 C7 C5 120.4(3) . . ?
C7 C8 C9 119.1(3) . . ?
N1 C9 C8 122.2(3) . . ?
N1 C9 C10 114.5(3) . . ?
C8 C9 C10 123.3(3) . . ?
N2 C10 C9 120.4(3) . . ?
N2 C11 C12 110.4(3) . . ?
C13 C12 C11 114.4(3) . . ?
C14 C13 N3 108.9(3) . . ?
C14 C13 C12 128.0(3) . . ?
N3 C13 C12 123.2(3) . . ?
C13 C14 N4 106.9(3) . . ?
N4 C15 N3 111.4(3) . . ?
O9 Tb1 O7 84.35(8) . . ?
O9 Tb1 O3 83.87(8) . . ?
O7 Tb1 O3 124.86(8) . . ?
O9 Tb1 O4 78.71(8) . . ?
O7 Tb1 O4 81.44(8) . . ?
O3 Tb1 O4 146.79(8) . . ?
O9 Tb1 N1 66.35(8) . . ?
O7 Tb1 N1 144.49(8) . . ?
O3 Tb1 N1 73.39(8) . . ?
O4 Tb1 N1 73.76(8) . . ?
O9 Tb1 O5 75.65(7) . . ?
O7 Tb1 O5 73.37(8) . . ?
O3 Tb1 O5 51.52(8) . . ?
O4 Tb1 O5 145.43(8) . . ?
N1 Tb1 O5 115.23(8) . . ?
O9 Tb1 N3 148.67(8) . . ?
O7 Tb1 N3 83.82(9) . . ?
O3 Tb1 N3 79.37(9) . . ?
O4 Tb1 N3 127.71(8) . . ?
N1 Tb1 N3 131.55(9) . . ?
O5 Tb1 N3 73.18(8) . . ?
O9 Tb1 O1 126.82(8) . . ?
O7 Tb1 O1 74.54(8) . . ?
O3 Tb1 O1 147.44(8) . . ?
O4 Tb1 O1 50.55(7) . . ?
N1 Tb1 O1 106.61(8) . . ?
O5 Tb1 O1 138.05(8) . . ?
N3 Tb1 O1 77.17(8) . . ?
O9 Tb1 N2 129.56(8) . . ?
O7 Tb1 N2 141.35(9) . . ?
O3 Tb1 N2 82.17(8) . . ?
O4 Tb1 N2 87.44(8) . . ?
N1 Tb1 N2 63.20(8) . . ?
O5 Tb1 N2 126.90(8) . . ?
N3 Tb1 N2 74.10(8) . . ?
O1 Tb1 N2 69.91(8) . . ?
O9 Tb1 N5 78.06(8) . . ?
O7 Tb1 N5 98.98(9) . . ?
O3 Tb1 N5 25.92(8) . . ?
O4 Tb1 N5 156.60(8) . . ?
N1 Tb1 N5 94.28(9) . . ?
O5 Tb1 N5 25.61(8) . . ?
N3 Tb1 N5 75.29(9) . . ?
O1 Tb1 N5 152.24(8) . . ?
N2 Tb1 N5 105.34(8) . . ?
O9 Tb1 N6 102.91(8) . . ?
O7 Tb1 N6 77.16(8) . . ?
O3 Tb1 N6 157.80(8) . . ?
O4 Tb1 N6 25.17(7) . . ?
N1 Tb1 N6 89.80(8) . . ?
O5 Tb1 N6 150.50(8) . . ?
N3 Tb1 N6 102.57(8) . . ?
O1 Tb1 N6 25.39(7) . . ?
N2 Tb1 N6 77.24(8) . . ?
N5 Tb1 N6 175.84(8) . . ?
C9 N1 C6 119.3(3) . . ?
C9 N1 Tb1 123.3(2) . . ?
C6 N1 Tb1 117.36(19) . . ?
C10 N2 C11 117.7(3) . . ?
C10 N2 Tb1 118.5(2) . . ?
C11 N2 Tb1 123.78(19) . . ?
C15 N3 C13 105.1(3) . . ?
C15 N3 Tb1 121.3(2) . . ?
C13 N3 Tb1 133.6(2) . . ?
C15 N4 C14 107.7(3) . . ?
O6 N5 O5 122.1(3) . . ?
O6 N5 O3 120.8(3) . . ?
O5 N5 O3 117.0(3) . . ?
O6 N5 Tb1 178.0(3) . . ?
O5 N5 Tb1 59.57(16) . . ?
O3 N5 Tb1 57.48(16) . . ?
O2 N6 O4 121.5(3) . . ?
O2 N6 O1 121.8(3) . . ?
O4 N6 O1 116.7(3) . . ?
O2 N6 Tb1 177.8(2) . . ?
O4 N6 Tb1 56.62(16) . . ?
O1 N6 Tb1 60.11(16) . . ?
N6 O1 Tb1 94.49(18) . . ?
N5 O3 Tb1 96.6(2) . . ?
N6 O4 Tb1 98.21(18) . . ?
N5 O5 Tb1 94.81(18) . . ?
S1' O7 S1 47.9(5) . . ?
S1' O7 Tb1 159.6(5) . . ?
S1 O7 Tb1 134.77(14) . . ?
C1 O9 Tb1 123.43(19) . . ?
S1 S1' O7 68.4(6) . . ?
S1' S1 O7 63.8(6) . . ?
S1' S1 C17 65.5(6) . . ?
O7 S1 C17 105.71(18) . . ?
S1' S1 C16 66.2(6) . . ?
O7 S1 C16 106.4(2) . . ?
C17 S1 C16 98.4(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A O8 0.86 1.92 2.764(4) 167.5 .
O8 H8A O9 0.82 1.89 2.698(3) 168.9 2_755

_diffrn_measured_fraction_theta_max 0.838
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1037105'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H23 Dy N6 O9 S'
_chemical_formula_weight         661.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.421(2)
_cell_length_b                   10.2707(17)
_cell_length_c                   12.909(2)
_cell_angle_alpha                85.595(14)
_cell_angle_beta                 87.715(16)
_cell_angle_gamma                76.894(16)
_cell_volume                     1212.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1324
_cell_measurement_theta_min      3.3304
_cell_measurement_theta_max      29.1270

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             654
_exptl_absorpt_coefficient_mu    3.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16014
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         29.21
_reflns_number_total             5706
_reflns_number_gt                5255
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0337P)²+1.4657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5706
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1872(4) 0.3373(4) 0.3149(3) 0.0295(8) Uani 1 1 d . . .
C2 C 1.3120(4) 0.3869(4) 0.3137(4) 0.0328(9) Uani 1 1 d . . .
H2 H 1.3628 0.3961 0.2513 0.039 Uiso 1 1 calc R . .
C3 C 1.3632(5) 0.4238(5) 0.4059(4) 0.0423(11) Uani 1 1 d . . .
H3 H 1.4472 0.4572 0.4023 0.051 Uiso 1 1 calc R . .
C4 C 1.2943(5) 0.4125(4) 0.5006(4) 0.0401(10) Uani 1 1 d . . .
H4 H 1.3319 0.4364 0.5601 0.048 Uiso 1 1 calc R . .
C5 C 1.1658(5) 0.3643(4) 0.5064(3) 0.0305(9) Uani 1 1 d . . .
C6 C 1.1148(4) 0.3262(3) 0.4135(3) 0.0263(8) Uani 1 1 d . . .
C7 C 1.0817(5) 0.3508(4) 0.5974(3) 0.0351(9) Uani 1 1 d . . .
H7 H 1.1098 0.3755 0.6600 0.042 Uiso 1 1 calc R . .
C8 C 0.9594(5) 0.3017(4) 0.5944(3) 0.0344(9) Uani 1 1 d . . .
H8 H 0.9038 0.2925 0.6545 0.041 Uiso 1 1 calc R . .
C9 C 0.9183(4) 0.2651(4) 0.4991(3) 0.0282(8) Uani 1 1 d . . .
C10 C 0.7895(4) 0.2084(4) 0.4882(3) 0.0310(9) Uani 1 1 d . . .
H10 H 0.7280 0.1995 0.5452 0.037 Uiso 1 1 calc R . .
C11 C 0.6368(5) 0.1108(4) 0.3956(4) 0.0355(9) Uani 1 1 d . . .
H11A H 0.5700 0.1611 0.3439 0.043 Uiso 1 1 calc R . .
H11B H 0.5857 0.1138 0.4624 0.043 Uiso 1 1 calc R . .
C12 C 0.6861(6) -0.0330(4) 0.3676(4) 0.0464(12) Uani 1 1 d . . .
H12A H 0.7699 -0.0761 0.4089 0.056 Uiso 1 1 calc R . .
H12B H 0.6087 -0.0791 0.3865 0.056 Uiso 1 1 calc R . .
C13 C 0.7263(5) -0.0500(4) 0.2551(4) 0.0354(9) Uani 1 1 d . . .
C14 C 0.6925(6) -0.1379(5) 0.1923(4) 0.0472(12) Uani 1 1 d . . .
H14 H 0.6390 -0.2021 0.2112 0.057 Uiso 1 1 calc R . .
C15 C 0.8181(5) -0.0152(4) 0.1031(4) 0.0402(10) Uani 1 1 d . . .
H15 H 0.8672 0.0197 0.0476 0.048 Uiso 1 1 calc R . .
C16 C 0.6847(7) 0.3532(10) -0.0500(6) 0.104(3) Uani 1 1 d . . .
H16A H 0.7062 0.2671 -0.0786 0.156 Uiso 1 1 calc R . .
H16B H 0.6451 0.4211 -0.1029 0.156 Uiso 1 1 calc R . .
H16C H 0.6151 0.3535 0.0064 0.156 Uiso 1 1 calc R . .
C17 C 0.9503(7) 0.3757(6) -0.1198(5) 0.0667(18) Uani 1 1 d . . .
H17A H 1.0461 0.3880 -0.1074 0.100 Uiso 1 1 calc R . .
H17B H 0.9032 0.4442 -0.1699 0.100 Uiso 1 1 calc R . .
H17C H 0.9578 0.2893 -0.1459 0.100 Uiso 1 1 calc R . .
C18 C 0.5691(6) -0.1503(7) -0.1103(6) 0.075(2) Uani 1 1 d . . .
H18A H 0.5150 -0.1916 -0.1544 0.112 Uiso 1 1 calc R . .
H18B H 0.6062 -0.0820 -0.1503 0.112 Uiso 1 1 calc R . .
H18C H 0.5064 -0.1109 -0.0552 0.112 Uiso 1 1 calc R . .
Dy1 Dy 0.926904(18) 0.209516(15) 0.243020(13) 0.02395(7) Uani 1 1 d . . .
N1 N 0.9931(3) 0.2771(3) 0.4116(2) 0.0240(6) Uani 1 1 d . . .
N2 N 0.7628(4) 0.1717(3) 0.4003(3) 0.0291(7) Uani 1 1 d . . .
N3 N 0.8066(4) 0.0284(3) 0.1982(3) 0.0338(8) Uani 1 1 d . . .
N4 N 0.7506(4) -0.1151(4) 0.0975(3) 0.0441(10) Uani 1 1 d . . .
H4A H 0.7451 -0.1573 0.0433 0.053 Uiso 1 1 calc R . .
N5 N 1.1589(4) -0.0292(4) 0.2449(3) 0.0398(9) Uani 1 1 d . . .
N6 N 0.6897(4) 0.4468(3) 0.2262(3) 0.0293(7) Uani 1 1 d . . .
O1 O 0.6648(3) 0.3354(3) 0.2083(3) 0.0435(8) Uani 1 1 d . . .
O2 O 0.5903(4) 0.5495(4) 0.2204(4) 0.0653(12) Uani 1 1 d . . .
O3 O 1.0916(4) 0.0131(3) 0.3266(3) 0.0426(8) Uani 1 1 d . . .
O4 O 0.8160(4) 0.4502(3) 0.2463(3) 0.0446(8) Uani 1 1 d . . .
O5 O 1.1183(3) 0.0361(3) 0.1602(2) 0.0383(7) Uani 1 1 d . . .
O6 O 1.2583(5) -0.1290(4) 0.2479(4) 0.0740(15) Uani 1 1 d . . .
O7 O 0.9181(4) 0.2636(3) 0.0636(2) 0.0401(7) Uani 1 1 d . . .
O8 O 0.6879(4) -0.2493(4) -0.0671(3) 0.0469(8) Uani 1 1 d . . .
H8A H 0.7457 -0.2777 -0.1137 0.070 Uiso 1 1 calc R . .
O9 O 1.1315(3) 0.2995(3) 0.2325(2) 0.0304(6) Uani 1 1 d . . .
S1 S 0.84784(17) 0.38603(13) -0.00351(11) 0.0535(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O9 1.325(5) . ?
C1 C2 1.382(6) . ?
C1 C6 1.429(6) . ?
C2 C3 1.412(6) . ?
C3 C4 1.370(7) . ?
C4 C5 1.405(6) . ?
C5 C7 1.407(6) . ?
C5 C6 1.422(6) . ?
C6 N1 1.355(5) . ?
C7 C8 1.361(6) . ?
C8 C9 1.407(6) . ?
C9 N1 1.320(5) . ?
C9 C10 1.476(6) . ?
C10 N2 1.273(5) . ?
C11 N2 1.467(5) . ?
C11 C12 1.512(6) . ?
C12 C13 1.500(7) . ?
C13 C14 1.355(6) . ?
C13 N3 1.379(5) . ?
C14 N4 1.346(6) . ?
C15 N3 1.331(6) . ?
C15 N4 1.332(6) . ?
C16 S1 1.782(7) . ?
C17 S1 1.749(6) . ?
C18 O8 1.429(7) . ?
Dy1 O9 2.314(3) . ?
Dy1 O7 2.341(3) . ?
Dy1 O3 2.453(3) . ?
Dy1 O4 2.459(3) . ?
Dy1 N1 2.478(3) . ?
Dy1 O5 2.500(3) . ?
Dy1 N3 2.501(4) . ?
Dy1 O1 2.553(3) . ?
Dy1 N2 2.563(3) . ?
Dy1 N5 2.890(4) . ?
Dy1 N6 2.910(3) . ?
N5 O6 1.221(5) . ?
N5 O3 1.263(5) . ?
N5 O5 1.263(5) . ?
N6 O4 1.236(5) . ?
N6 O2 1.241(5) . ?
N6 O1 1.259(4) . ?
O7 S1 1.506(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 C1 C2 125.0(4) . . ?
O9 C1 C6 118.6(4) . . ?
C2 C1 C6 116.4(4) . . ?
C1 C2 C3 120.8(4) . . ?
C4 C3 C2 122.8(4) . . ?
C3 C4 C5 118.9(4) . . ?
C4 C5 C7 125.1(4) . . ?
C4 C5 C6 118.3(4) . . ?
C7 C5 C6 116.6(4) . . ?
N1 C6 C5 122.6(4) . . ?
N1 C6 C1 114.6(4) . . ?
C5 C6 C1 122.8(4) . . ?
C8 C7 C5 120.3(4) . . ?
C7 C8 C9 119.1(4) . . ?
N1 C9 C8 122.7(4) . . ?
N1 C9 C10 114.0(4) . . ?
C8 C9 C10 123.2(4) . . ?
N2 C10 C9 119.8(4) . . ?
N2 C11 C12 110.2(4) . . ?
C13 C12 C11 114.8(4) . . ?
C14 C13 N3 108.7(4) . . ?
C14 C13 C12 128.6(4) . . ?
N3 C13 C12 122.6(4) . . ?
N4 C14 C13 107.4(4) . . ?
N3 C15 N4 111.5(4) . . ?
O9 Dy1 O7 84.21(11) . . ?
O9 Dy1 O3 83.97(11) . . ?
O7 Dy1 O3 124.55(11) . . ?
O9 Dy1 O4 78.73(10) . . ?
O7 Dy1 O4 81.58(12) . . ?
O3 Dy1 O4 146.98(12) . . ?
O9 Dy1 N1 66.42(10) . . ?
O7 Dy1 N1 144.72(11) . . ?
O3 Dy1 N1 73.22(11) . . ?
O4 Dy1 N1 74.12(11) . . ?
O9 Dy1 O5 75.75(10) . . ?
O7 Dy1 O5 73.04(11) . . ?
O3 Dy1 O5 51.54(10) . . ?
O4 Dy1 O5 145.43(11) . . ?
N1 Dy1 O5 115.14(10) . . ?
O9 Dy1 N3 148.53(10) . . ?
O7 Dy1 N3 83.09(12) . . ?
O3 Dy1 N3 79.83(12) . . ?
O4 Dy1 N3 127.30(11) . . ?
N1 Dy1 N3 132.08(11) . . ?
O5 Dy1 N3 73.03(11) . . ?
O9 Dy1 O1 126.60(10) . . ?
O7 Dy1 O1 74.42(11) . . ?
O3 Dy1 O1 147.69(11) . . ?
O4 Dy1 O1 50.42(10) . . ?
N1 Dy1 O1 107.06(11) . . ?
O5 Dy1 O1 137.70(11) . . ?
N3 Dy1 O1 76.90(11) . . ?
O9 Dy1 N2 129.80(11) . . ?
O7 Dy1 N2 141.41(11) . . ?
O3 Dy1 N2 82.16(10) . . ?
O4 Dy1 N2 87.59(11) . . ?
N1 Dy1 N2 63.38(11) . . ?
O5 Dy1 N2 126.78(10) . . ?
N3 Dy1 N2 74.40(11) . . ?
O1 Dy1 N2 70.23(11) . . ?
O9 Dy1 N5 78.37(11) . . ?
O7 Dy1 N5 98.87(12) . . ?
O3 Dy1 N5 25.72(11) . . ?
O4 Dy1 N5 156.93(12) . . ?
N1 Dy1 N5 94.06(12) . . ?
O5 Dy1 N5 25.83(11) . . ?
N3 Dy1 N5 75.33(12) . . ?
O1 Dy1 N5 152.03(12) . . ?
N2 Dy1 N5 105.02(11) . . ?
O9 Dy1 N6 102.65(10) . . ?
O7 Dy1 N6 77.46(11) . . ?
O3 Dy1 N6 157.83(11) . . ?
O4 Dy1 N6 24.85(10) . . ?
N1 Dy1 N6 89.88(10) . . ?
O5 Dy1 N6 150.48(10) . . ?
N3 Dy1 N6 102.49(11) . . ?
O1 Dy1 N6 25.59(10) . . ?
N2 Dy1 N6 77.37(10) . . ?
N5 Dy1 N6 176.00(11) . . ?
C9 N1 C6 118.7(3) . . ?
C9 N1 Dy1 123.6(3) . . ?
C6 N1 Dy1 117.7(2) . . ?
C10 N2 C11 117.1(4) . . ?
C10 N2 Dy1 119.1(3) . . ?
C11 N2 Dy1 123.8(3) . . ?
C15 N3 C13 105.0(4) . . ?
C15 N3 Dy1 121.5(3) . . ?
C13 N3 Dy1 133.5(3) . . ?
C15 N4 C14 107.4(4) . . ?
O6 N5 O3 121.3(4) . . ?
O6 N5 O5 121.7(4) . . ?
O3 N5 O5 117.0(3) . . ?
O6 N5 Dy1 178.3(4) . . ?
O3 N5 Dy1 57.4(2) . . ?
O5 N5 Dy1 59.55(19) . . ?
O4 N6 O2 121.9(4) . . ?
O4 N6 O1 117.8(3) . . ?
O2 N6 O1 120.2(4) . . ?
O4 N6 Dy1 56.71(19) . . ?
O2 N6 Dy1 178.5(3) . . ?
O1 N6 Dy1 61.18(19) . . ?
N6 O1 Dy1 93.2(2) . . ?
N5 O3 Dy1 96.8(2) . . ?
N6 O4 Dy1 98.4(2) . . ?
N5 O5 Dy1 94.6(2) . . ?
S1 O7 Dy1 134.14(19) . . ?
C1 O9 Dy1 122.7(2) . . ?
O7 S1 C17 105.1(2) . . ?
O7 S1 C16 106.4(3) . . ?
C17 S1 C16 98.7(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A O8 0.86 1.93 2.772(5) 167.0 .
O8 H8A O9 0.82 1.88 2.683(4) 166.3 2_755

_diffrn_measured_fraction_theta_max 0.868
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.049
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.132
####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 1037106'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H23 Er N6 O9 S'
_chemical_formula_weight         666.75

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3532(7)
_cell_length_b                   10.1772(4)
_cell_length_c                   12.8201(5)
_cell_angle_alpha                85.678(3)
_cell_angle_beta                 87.922(4)
_cell_angle_gamma                76.710(5)
_cell_volume                     1184.05(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4060
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      29.01

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             658
_exptl_absorpt_coefficient_mu    3.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9229
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         29.08
_reflns_number_total             5341
_reflns_number_gt                4973
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0208P)²+1.3449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5341
_refine_ls_number_parameters     401
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.574615(15) -0.208563(12) -0.244440(9) 0.01150(5) Uani 1 1 d . . .
S1 S 0.65596(11) -0.38632(8) 0.00102(6) 0.02318(18) Uani 1 1 d . . .
C1 C 0.6797(4) 0.0155(3) -0.1021(3) 0.0191(7) Uani 1 1 d . . .
H1 H 0.643(4) -0.026(3) -0.044(3) 0.021(9) Uiso 1 1 d . . .
C2 C 0.8082(4) 0.1409(3) -0.1913(3) 0.0227(7) Uani 1 1 d . . .
H2 H 0.856(5) 0.208(4) -0.202(3) 0.040(12) Uiso 1 1 d . . .
C3 C 0.7727(4) 0.0529(3) -0.2549(2) 0.0177(6) Uani 1 1 d . . .
C4 C 0.8154(4) 0.0370(3) -0.3682(3) 0.0211(7) Uani 1 1 d . . .
H4B H 0.736(5) 0.075(4) -0.414(3) 0.025(10) Uiso 1 1 d . . .
H4A H 0.892(5) 0.084(4) -0.384(3) 0.028(10) Uiso 1 1 d . . .
C5 C 0.8690(4) -0.1105(3) -0.3953(2) 0.0177(6) Uani 1 1 d . . .
H5B H 0.938(4) -0.162(3) -0.341(3) 0.015(9) Uiso 1 1 d . . .
H5A H 0.919(4) -0.111(3) -0.464(3) 0.022(9) Uiso 1 1 d . . .
C6 C 0.7157(4) -0.2088(3) -0.4896(2) 0.0161(6) Uani 1 1 d . . .
H6 H 0.776(4) -0.199(3) -0.547(3) 0.021(9) Uiso 1 1 d . . .
C7 C 0.5862(4) -0.2647(3) -0.5010(2) 0.0149(6) Uani 1 1 d . . .
C8 C 0.5454(4) -0.3024(3) -0.5969(2) 0.0169(6) Uani 1 1 d . . .
H8 H 0.605(4) -0.295(3) -0.660(3) 0.019(9) Uiso 1 1 d . . .
C9 C 0.4214(4) -0.3513(3) -0.6005(2) 0.0170(6) Uani 1 1 d . . .
H9 H 0.389(4) -0.377(3) -0.665(3) 0.020 Uiso 1 1 d . . .
C10 C 0.3358(4) -0.3642(3) -0.5082(2) 0.0151(6) Uani 1 1 d . . .
C11 C 0.2055(4) -0.4122(3) -0.5026(2) 0.0196(7) Uani 1 1 d . . .
H11 H 0.169(4) -0.435(3) -0.563(3) 0.022(9) Uiso 1 1 d . . .
C12 C 0.1351(4) -0.4238(3) -0.4076(3) 0.0203(7) Uani 1 1 d . . .
H12 H 0.048(5) -0.456(4) -0.401(3) 0.036(12) Uiso 1 1 d . . .
C13 C 0.1870(4) -0.3867(3) -0.3140(2) 0.0164(6) Uani 1 1 d . . .
H14 H 0.145(4) -0.399(3) -0.250(3) 0.019(9) Uiso 1 1 d . . .
C14 C 0.3124(4) -0.3364(3) -0.3154(2) 0.0134(6) Uani 1 1 d . . .
C15 C 0.3878(4) -0.3254(3) -0.4147(2) 0.0130(6) Uani 1 1 d . . .
C16 C 0.8178(5) -0.3487(6) 0.0489(3) 0.0472(12) Uani 1 1 d . . .
H16C H 0.855(6) -0.424(5) 0.095(4) 0.071 Uiso 1 1 d . . .
H16B H 0.785(6) -0.265(5) 0.087(4) 0.071 Uiso 1 1 d . . .
H16A H 0.891(6) -0.343(5) -0.008(4) 0.071 Uiso 1 1 d . . .
C17 C 0.5509(5) -0.3775(4) 0.1194(3) 0.0323(9) Uani 1 1 d . . .
H17C H 0.547(5) -0.294(4) 0.145(3) 0.032(11) Uiso 1 1 d . . .
H17B H 0.600(5) -0.444(4) 0.161(3) 0.036(12) Uiso 1 1 d . . .
H17A H 0.449(6) -0.385(5) 0.106(4) 0.053(15) Uiso 1 1 d . . .
C18 C 0.9321(5) 0.1477(4) 0.1104(3) 0.0374(10) Uani 1 1 d D . .
H18C H 0.990(4) 0.180(4) 0.157(2) 0.056 Uiso 1 1 d D . .
H18B H 0.903(5) 0.072(3) 0.143(3) 0.056 Uiso 1 1 d D . .
H18A H 0.998(4) 0.114(4) 0.054(3) 0.056 Uiso 1 1 d D . .
O1 O 0.9141(3) -0.5491(2) -0.2222(2) 0.0326(6) Uani 1 1 d . . .
O2 O 0.8367(3) -0.3325(2) -0.20767(18) 0.0236(5) Uani 1 1 d . . .
O3 O 0.6854(3) -0.4494(2) -0.24851(18) 0.0242(5) Uani 1 1 d . . .
O4 O 0.2392(3) 0.1302(2) -0.2488(2) 0.0353(7) Uani 1 1 d . . .
O5 O 0.4101(3) -0.0130(2) -0.32831(16) 0.0210(5) Uani 1 1 d . . .
O6 O 0.3829(3) -0.0380(2) -0.16042(16) 0.0183(5) Uani 1 1 d . . .
O7 O 0.5808(3) -0.2612(2) -0.06601(15) 0.0184(5) Uani 1 1 d . . .
O8 O 0.3701(2) -0.2987(2) -0.23248(15) 0.0152(4) Uani 1 1 d . . .
O9 O 0.8141(3) 0.2512(3) 0.06853(19) 0.0238(5) Uani 1 1 d . . .
H9A H 0.761(5) 0.262(4) 0.110(3) 0.028(12) Uiso 1 1 d . . .
N1 N 0.6911(3) -0.0268(3) -0.1983(2) 0.0168(5) Uani 1 1 d . . .
N2 N 0.7471(3) 0.1170(3) -0.0948(2) 0.0210(6) Uani 1 1 d . . .
H2A H 0.753(5) 0.158(4) -0.041(3) 0.029(11) Uiso 1 1 d . . .
N3 N 0.7423(3) -0.1719(2) -0.40067(19) 0.0141(5) Uani 1 1 d . . .
N4 N 0.5099(3) -0.2765(2) -0.41251(18) 0.0128(5) Uani 1 1 d . . .
N5 N 0.3404(3) 0.0292(3) -0.2452(2) 0.0199(6) Uani 1 1 d . . .
N6 N 0.8108(3) -0.4448(2) -0.22759(17) 0.0108(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O8 2.299(2) . ?
Er1 O7 2.309(2) . ?
Er1 O5 2.424(2) . ?
Er1 O3 2.435(2) . ?
Er1 N4 2.449(2) . ?
Er1 N1 2.470(3) . ?
Er1 O6 2.470(2) . ?
Er1 O2 2.528(3) . ?
Er1 N3 2.557(2) . ?
Er1 N5 2.866(3) . ?
Er1 N6 2.867(2) . ?
S1 O7 1.524(2) . ?
S1 C17 1.775(4) . ?
S1 C16 1.784(5) . ?
C1 N1 1.329(4) . ?
C1 N2 1.338(4) . ?
C1 H1 0.92(4) . ?
C2 C3 1.358(4) . ?
C2 N2 1.372(4) . ?
C2 H2 0.90(4) . ?
C3 N1 1.386(4) . ?
C3 C4 1.504(4) . ?
C4 C5 1.531(4) . ?
C4 H4B 0.96(4) . ?
C4 H4A 0.95(4) . ?
C5 N3 1.467(4) . ?
C5 H5B 1.00(3) . ?
C5 H5A 0.98(4) . ?
C6 N3 1.277(4) . ?
C6 C7 1.467(5) . ?
C6 H6 0.93(4) . ?
C7 N4 1.330(4) . ?
C7 C8 1.406(4) . ?
C8 C9 1.367(5) . ?
C8 H8 0.98(4) . ?
C9 C10 1.420(4) . ?
C9 H9 0.97(4) . ?
C10 C11 1.411(5) . ?
C10 C15 1.425(4) . ?
C11 C12 1.374(5) . ?
C11 H11 0.92(4) . ?
C12 C13 1.419(4) . ?
C12 H12 0.95(4) . ?
C13 C14 1.382(4) . ?
C13 H14 0.91(3) . ?
C14 O8 1.329(3) . ?
C14 C15 1.442(4) . ?
C15 N4 1.349(4) . ?
C16 H16C 0.93(5) . ?
C16 H16B 0.99(5) . ?
C16 H16A 0.99(5) . ?
C17 H17C 0.93(4) . ?
C17 H17B 0.88(4) . ?
C17 H17A 0.99(5) . ?
C18 O9 1.427(5) . ?
C18 H18C 0.943(19) . ?
C18 H18B 0.943(18) . ?
C18 H18A 0.966(19) . ?
O1 N6 1.259(3) . ?
O2 N6 1.267(3) . ?
O3 N6 1.225(4) . ?
O4 N5 1.226(4) . ?
O5 N5 1.278(3) . ?
O6 N5 1.266(3) . ?
O9 H9A 0.71(4) . ?
N2 H2A 0.84(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Er1 O7 83.17(8) . . ?
O8 Er1 O5 84.18(8) . . ?
O7 Er1 O5 124.15(7) . . ?
O8 Er1 O3 78.65(8) . . ?
O7 Er1 O3 82.25(8) . . ?
O5 Er1 O3 146.50(8) . . ?
O8 Er1 N4 67.22(8) . . ?
O7 Er1 N4 144.68(8) . . ?
O5 Er1 N4 73.19(8) . . ?
O3 Er1 N4 73.67(8) . . ?
O8 Er1 N1 147.48(8) . . ?
O7 Er1 N1 82.92(8) . . ?
O5 Er1 N1 79.63(8) . . ?
O3 Er1 N1 128.04(9) . . ?
N4 Er1 N1 132.33(8) . . ?
O8 Er1 O6 74.91(7) . . ?
O7 Er1 O6 71.78(7) . . ?
O5 Er1 O6 52.40(7) . . ?
O3 Er1 O6 144.67(8) . . ?
N4 Er1 O6 115.60(8) . . ?
N1 Er1 O6 72.85(8) . . ?
O8 Er1 O2 126.86(7) . . ?
O7 Er1 O2 74.66(8) . . ?
O5 Er1 O2 147.51(8) . . ?
O3 Er1 O2 51.24(8) . . ?
N4 Er1 O2 107.51(8) . . ?
N1 Er1 O2 76.82(8) . . ?
O6 Er1 O2 136.82(7) . . ?
O8 Er1 N3 130.94(8) . . ?
O7 Er1 N3 141.28(8) . . ?
O5 Er1 N3 82.69(8) . . ?
O3 Er1 N3 87.14(8) . . ?
N4 Er1 N3 63.72(8) . . ?
N1 Er1 N3 74.70(8) . . ?
O6 Er1 N3 128.03(7) . . ?
O2 Er1 N3 69.75(8) . . ?
O8 Er1 N5 77.87(8) . . ?
O7 Er1 N5 97.89(8) . . ?
O5 Er1 N5 26.30(7) . . ?
O3 Er1 N5 156.33(8) . . ?
N4 Er1 N5 94.36(8) . . ?
N1 Er1 N5 75.13(9) . . ?
O6 Er1 N5 26.12(7) . . ?
O2 Er1 N5 151.67(8) . . ?
N3 Er1 N5 106.13(8) . . ?
O8 Er1 N6 102.63(7) . . ?
O7 Er1 N6 78.10(7) . . ?
O5 Er1 N6 157.62(7) . . ?
O3 Er1 N6 25.05(7) . . ?
N4 Er1 N6 89.64(7) . . ?
N1 Er1 N6 103.03(8) . . ?
O6 Er1 N6 149.86(7) . . ?
O2 Er1 N6 26.21(7) . . ?
N3 Er1 N6 76.76(7) . . ?
N5 Er1 N6 175.82(7) . . ?
O7 S1 C17 104.34(16) . . ?
O7 S1 C16 106.0(2) . . ?
C17 S1 C16 98.5(2) . . ?
N1 C1 N2 111.7(3) . . ?
N1 C1 H1 126(2) . . ?
N2 C1 H1 122(2) . . ?
C3 C2 N2 106.6(3) . . ?
C3 C2 H2 133(3) . . ?
N2 C2 H2 120(3) . . ?
C2 C3 N1 109.3(3) . . ?
C2 C3 C4 127.4(3) . . ?
N1 C3 C4 123.3(3) . . ?
C3 C4 C5 113.8(3) . . ?
C3 C4 H4B 113(2) . . ?
C5 C4 H4B 106(2) . . ?
C3 C4 H4A 107(2) . . ?
C5 C4 H4A 109(2) . . ?
H4B C4 H4A 108(3) . . ?
N3 C5 C4 109.3(3) . . ?
N3 C5 H5B 109(2) . . ?
C4 C5 H5B 110.1(19) . . ?
N3 C5 H5A 109(2) . . ?
C4 C5 H5A 108(2) . . ?
H5B C5 H5A 110(3) . . ?
N3 C6 C7 119.5(3) . . ?
N3 C6 H6 121(2) . . ?
C7 C6 H6 120(2) . . ?
N4 C7 C8 122.6(3) . . ?
N4 C7 C6 114.2(3) . . ?
C8 C7 C6 123.2(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120(2) . . ?
C7 C8 H8 121(2) . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 122(2) . . ?
C10 C9 H9 118(2) . . ?
C11 C10 C9 125.1(3) . . ?
C11 C10 C15 118.5(3) . . ?
C9 C10 C15 116.4(3) . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 121(2) . . ?
C10 C11 H11 119(2) . . ?
C11 C12 C13 122.4(3) . . ?
C11 C12 H12 121(2) . . ?
C13 C12 H12 116(2) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H14 116(2) . . ?
C12 C13 H14 123(2) . . ?
O8 C14 C13 125.4(3) . . ?
O8 C14 C15 117.3(3) . . ?
C13 C14 C15 117.3(3) . . ?
N4 C15 C10 122.8(3) . . ?
N4 C15 C14 115.5(3) . . ?
C10 C15 C14 121.8(3) . . ?
S1 C16 H16C 103(4) . . ?
S1 C16 H16B 106(3) . . ?
H16C C16 H16B 112(4) . . ?
S1 C16 H16A 112(3) . . ?
H16C C16 H16A 109(4) . . ?
H16B C16 H16A 115(4) . . ?
S1 C17 H17C 108(2) . . ?
S1 C17 H17B 105(3) . . ?
H17C C17 H17B 111(4) . . ?
S1 C17 H17A 110(3) . . ?
H17C C17 H17A 109(4) . . ?
H17B C17 H17A 114(4) . . ?
O9 C18 H18C 113(3) . . ?
O9 C18 H18B 114(3) . . ?
H18C C18 H18B 109(3) . . ?
O9 C18 H18A 109(3) . . ?
H18C C18 H18A 106(2) . . ?
H18B C18 H18A 106(2) . . ?
N6 O2 Er1 91.98(18) . . ?
N6 O3 Er1 97.62(16) . . ?
N5 O5 Er1 96.54(17) . . ?
N5 O6 Er1 94.69(17) . . ?
S1 O7 Er1 132.80(13) . . ?
C14 O8 Er1 122.55(18) . . ?
C18 O9 H9A 104(4) . . ?
C1 N1 C3 105.2(3) . . ?
C1 N1 Er1 121.4(2) . . ?
C3 N1 Er1 133.4(2) . . ?
C1 N2 C2 107.3(3) . . ?
C1 N2 H2A 127(3) . . ?
C2 N2 H2A 126(3) . . ?
C6 N3 C5 117.0(3) . . ?
C6 N3 Er1 118.8(2) . . ?
C5 N3 Er1 124.15(18) . . ?
C7 N4 C15 118.9(3) . . ?
C7 N4 Er1 123.7(2) . . ?
C15 N4 Er1 117.37(18) . . ?
O4 N5 O6 122.6(3) . . ?
O4 N5 O5 121.1(3) . . ?
O6 N5 O5 116.3(3) . . ?
O4 N5 Er1 178.0(2) . . ?
O6 N5 Er1 59.20(15) . . ?
O5 N5 Er1 57.16(15) . . ?
O3 N6 O1 122.0(2) . . ?
O3 N6 O2 119.1(2) . . ?
O1 N6 O2 118.9(3) . . ?
O3 N6 Er1 57.33(14) . . ?
O1 N6 Er1 178.7(2) . . ?
O2 N6 Er1 61.80(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O8 0.71(4) 1.96(4) 2.670(3) 174(5) 2_655
N2 H2A O9 0.84(4) 1.93(4) 2.750(4) 166(4) .

_diffrn_measured_fraction_theta_max 0.842
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1037107'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30.50 H28 Cl Dy N8 O6.50'
_chemical_formula_weight         808.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   18.1140(3)
_cell_length_b                   15.7015(2)
_cell_length_c                   22.3234(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.683(2)
_cell_angle_gamma                90.00
_cell_volume                     6292.16(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10856
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      28.17

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216
_exptl_absorpt_coefficient_mu    2.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32734
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         28.06
_reflns_number_total             13865
_reflns_number_gt                10957
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0281P)²+7.9533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13865
_refine_ls_number_parameters     847
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.479743(11) 0.788213(12) 0.153801(9) 0.01922(6) Uani 1 1 d . . .
Dy2 Dy 0.059170(11) 0.835516(12) 0.326747(9) 0.01905(6) Uani 1 1 d . . .
C1 C 0.6310(3) 1.0306(3) 0.1374(2) 0.0449(14) Uani 1 1 d . . .
H1A H 0.6786 1.0476 0.1539 0.054 Uiso 1 1 calc R . .
C2 C 0.3226(3) 0.7975(3) 0.3574(2) 0.0329(11) Uani 1 1 d . . .
H2A H 0.2877 0.7843 0.3829 0.039 Uiso 1 1 calc R . .
C3 C 0.5865(3) 1.0844(3) 0.1009(2) 0.0463(14) Uani 1 1 d . . .
H3A H 0.6044 1.1376 0.0916 0.056 Uiso 1 1 calc R . .
C4 C 0.5135(3) 1.0604(3) 0.0770(2) 0.0349(12) Uani 1 1 d . . .
C5 C 0.6157(3) 0.7268(3) 0.2914(2) 0.0346(12) Uani 1 1 d . . .
H5A H 0.6481 0.7077 0.3270 0.042 Uiso 1 1 calc R . .
H5B H 0.5857 0.7733 0.3035 0.042 Uiso 1 1 calc R . .
C6 C 0.4518(3) 0.6022(3) 0.0351(2) 0.0343(12) Uani 1 1 d . . .
H6A H 0.4537 0.5632 0.0689 0.041 Uiso 1 1 calc R . .
H6B H 0.4445 0.5684 -0.0017 0.041 Uiso 1 1 calc R . .
C7 C 0.5642(3) 0.5758(3) 0.2907(2) 0.0348(12) Uani 1 1 d . . .
H7A H 0.5937 0.5546 0.3247 0.042 Uiso 1 1 calc R . .
C8 C 0.6468(3) 0.8885(3) 0.1912(2) 0.0326(11) Uani 1 1 d . . .
H8A H 0.6937 0.9032 0.2106 0.039 Uiso 1 1 calc R . .
C9 C 0.5813(3) 0.6307(4) 0.0053(2) 0.0477(14) Uani 1 1 d . . .
H9A H 0.5810 0.5916 -0.0260 0.057 Uiso 1 1 calc R . .
C10 C 0.6637(3) 0.7600(3) 0.2448(2) 0.0378(12) Uani 1 1 d . . .
H10A H 0.7058 0.7916 0.2652 0.045 Uiso 1 1 calc R . .
H10B H 0.6830 0.7122 0.2240 0.045 Uiso 1 1 calc R . .
C11 C 0.4823(3) 0.5847(3) 0.2106(2) 0.0309(11) Uani 1 1 d . . .
H11A H 0.4448 0.5698 0.1797 0.037 Uiso 1 1 calc R . .
C12 C 0.4363(3) 0.8726(3) 0.3404(2) 0.0334(11) Uani 1 1 d . . .
H12A H 0.4754 0.9080 0.3559 0.040 Uiso 1 1 calc R . .
C13 C 0.2595(3) 0.7082(3) 0.2729(2) 0.0288(10) Uani 1 1 d . . .
H13A H 0.2227 0.6913 0.2957 0.035 Uiso 1 1 calc R . .
C14 C 0.3145(2) 0.7054(3) 0.18133(19) 0.0226(9) Uani 1 1 d . . .
C15 C 0.5659(2) 0.6558(3) 0.2684(2) 0.0264(10) Uani 1 1 d . . .
C16 C 0.6047(3) 0.9490(3) 0.1499(2) 0.0299(11) Uani 1 1 d . . .
C17 C 0.3846(3) 0.6605(3) 0.03572(19) 0.0325(11) Uani 1 1 d . . .
H17A H 0.3891 0.7092 0.0097 0.039 Uiso 1 1 calc R . .
H17B H 0.3395 0.6300 0.0204 0.039 Uiso 1 1 calc R . .
C18 C 0.4916(3) 0.9762(3) 0.09136(19) 0.0250(10) Uani 1 1 d . . .
C19 C 0.3811(3) 0.8501(3) 0.3761(2) 0.0382(13) Uani 1 1 d . . .
H19A H 0.3846 0.8725 0.4150 0.046 Uiso 1 1 calc R . .
C20 C 0.4181(3) 0.9437(3) 0.07155(19) 0.0277(10) Uani 1 1 d . . .
C21 C 0.2578(3) 0.6791(3) 0.2146(2) 0.0290(10) Uani 1 1 d . . .
H21A H 0.2201 0.6429 0.1976 0.035 Uiso 1 1 calc R . .
C22 C 0.5250(3) 0.6462(3) 0.0384(2) 0.0317(11) Uani 1 1 d . . .
C23 C 0.4322(2) 0.8415(3) 0.28107(18) 0.0231(9) Uani 1 1 d . . .
C24 C 0.4607(3) 1.1117(3) 0.0408(2) 0.0472(15) Uani 1 1 d . . .
H24A H 0.4735 1.1663 0.0297 0.057 Uiso 1 1 calc R . .
C25 C 0.3205(3) 0.6762(3) 0.1199(2) 0.0262(10) Uani 1 1 d . . .
H25A H 0.2808 0.6482 0.0975 0.031 Uiso 1 1 calc R . .
C26 C 0.3914(3) 1.0805(4) 0.0223(2) 0.0482(15) Uani 1 1 d . . .
H26A H 0.3572 1.1152 -0.0011 0.058 Uiso 1 1 calc R . .
C27 C 0.3692(3) 0.9983(3) 0.0370(2) 0.0398(13) Uani 1 1 d . . .
H27A H 0.3210 0.9801 0.0234 0.048 Uiso 1 1 calc R . .
C28 C 0.6164(3) 0.7296(3) 0.0712(2) 0.0330(11) Uani 1 1 d . . .
H28A H 0.6461 0.7700 0.0933 0.040 Uiso 1 1 calc R . .
C29 C 0.3165(3) 0.7635(3) 0.2983(2) 0.0251(10) Uani 1 1 d . . .
C30 C 0.2063(3) 0.8980(3) 0.1741(2) 0.0292(11) Uani 1 1 d . . .
C31 C -0.0992(3) 0.9224(3) 0.2185(2) 0.0330(11) Uani 1 1 d . . .
H31A H -0.0650 0.8908 0.1970 0.040 Uiso 1 1 calc R . .
H31B H -0.1367 0.9476 0.1887 0.040 Uiso 1 1 calc R . .
C32 C 0.1883(3) 0.6214(3) 0.4299(2) 0.0371(12) Uani 1 1 d . . .
H32A H 0.2370 0.6402 0.4403 0.045 Uiso 1 1 calc R . .
C33 C 0.0979(3) 0.5070(3) 0.4338(2) 0.0470(14) Uani 1 1 d . . .
H33A H 0.0870 0.4526 0.4467 0.056 Uiso 1 1 calc R . .
C34 C 0.0058(3) 0.8724(3) 0.5225(2) 0.0385(13) Uani 1 1 d . . .
H34A H 0.0187 0.8797 0.5640 0.046 Uiso 1 1 calc R . .
C35 C 0.2650(3) 0.9765(3) 0.2606(2) 0.0325(11) Uani 1 1 d . . .
H35A H 0.3021 1.0131 0.2782 0.039 Uiso 1 1 calc R . .
C36 C 0.1973(3) 0.8705(3) 0.1133(2) 0.0358(12) Uani 1 1 d . . .
H36A H 0.2312 0.8870 0.0877 0.043 Uiso 1 1 calc R . .
C37 C 0.3714(2) 0.7864(3) 0.26151(18) 0.0204(9) Uani 1 1 d . . .
C38 C -0.0586(3) 0.8505(3) 0.4343(2) 0.0362(12) Uani 1 1 d . . .
H38A H -0.0986 0.8402 0.4045 0.043 Uiso 1 1 calc R . .
C39 C -0.0793(3) 0.5825(3) 0.3453(2) 0.0336(11) Uani 1 1 d . . .
H39A H -0.1272 0.5643 0.3309 0.040 Uiso 1 1 calc R . .
C40 C 0.1358(3) 0.6740(3) 0.39769(19) 0.0269(10) Uani 1 1 d . . .
C41 C 0.1676(3) 0.5391(3) 0.4470(3) 0.0498(15) Uani 1 1 d . . .
H41A H 0.2038 0.5050 0.4686 0.060 Uiso 1 1 calc R . .
C42 C -0.0574(3) 0.9918(3) 0.2537(2) 0.0283(10) Uani 1 1 d . . .
C43 C 0.1344(3) 0.8905(3) 0.4877(2) 0.0352(12) Uani 1 1 d . . .
H43A H 0.1590 0.8387 0.4773 0.042 Uiso 1 1 calc R . .
H43B H 0.1513 0.9028 0.5299 0.042 Uiso 1 1 calc R . .
C44 C -0.1368(3) 0.8610(3) 0.2571(2) 0.0322(11) Uani 1 1 d . . .
H44A H -0.1631 0.8929 0.2848 0.039 Uiso 1 1 calc R . .
H44B H -0.1730 0.8273 0.2314 0.039 Uiso 1 1 calc R . .
C45 C -0.0315(3) 0.5301(3) 0.3796(2) 0.0376(12) Uani 1 1 d . . .
H45A H -0.0472 0.4761 0.3895 0.045 Uiso 1 1 calc R . .
C46 C 0.0623(3) 0.6408(3) 0.38341(19) 0.0259(10) Uani 1 1 d . . .
C47 C 0.2621(3) 0.9529(3) 0.2012(2) 0.0354(12) Uani 1 1 d . . .
H47A H 0.2977 0.9736 0.1785 0.042 Uiso 1 1 calc R . .
C48 C -0.1047(3) 0.7263(3) 0.29707(19) 0.0268(10) Uani 1 1 d . . .
H48A H -0.1516 0.7096 0.2789 0.032 Uiso 1 1 calc R . .
C49 C 0.0866(3) 0.7909(3) 0.1295(2) 0.0320(11) Uani 1 1 d . . .
H49A H 0.0469 0.7570 0.1130 0.038 Uiso 1 1 calc R . .
C50 C 0.1534(2) 0.8684(3) 0.21177(18) 0.0215(9) Uani 1 1 d . . .
C51 C 0.0936(2) 0.8127(3) 0.19010(19) 0.0222(9) Uani 1 1 d . . .
C52 C -0.0554(3) 0.6650(3) 0.33175(19) 0.0255(10) Uani 1 1 d . . .
C53 C 0.1387(3) 0.8195(3) 0.0925(2) 0.0366(12) Uani 1 1 d . . .
H53A H 0.1327 0.8028 0.0522 0.044 Uiso 1 1 calc R . .
C54 C 0.1578(3) 0.9633(3) 0.4493(2) 0.0350(12) Uani 1 1 d . . .
H54A H 0.1248 1.0113 0.4520 0.042 Uiso 1 1 calc R . .
H54B H 0.2079 0.9811 0.4652 0.042 Uiso 1 1 calc R . .
C55 C 0.0525(3) 0.8754(3) 0.4801(2) 0.0292(10) Uani 1 1 d . . .
C56 C -0.0716(3) 1.0768(3) 0.2527(2) 0.0322(11) Uani 1 1 d . . .
H56A H -0.1115 1.1040 0.2298 0.039 Uiso 1 1 calc R . .
C57 C 0.2108(2) 0.9444(3) 0.29467(19) 0.0233(9) Uani 1 1 d . . .
C58 C 0.0422(3) 0.5566(3) 0.4004(2) 0.0331(11) Uani 1 1 d . . .
C59 C 0.0293(3) 1.0536(3) 0.31514(19) 0.0269(10) Uani 1 1 d . . .
H59A H 0.0718 1.0632 0.3426 0.032 Uiso 1 1 calc R . .
C60 C 0.2100(3) 0.9650(3) 0.3584(2) 0.0294(10) Uani 1 1 d . . .
H60A H 0.2484 0.9970 0.3791 0.035 Uiso 1 1 calc R . .
C61 C 0.2014(5) 0.1543(5) 0.0576(3) 0.099(3) Uani 1 1 d D . .
H61C H 0.1673 0.1094 0.0556 0.148 Uiso 1 1 d RD . .
H61B H 0.1904 0.1885 0.0212 0.148 Uiso 1 1 d RD . .
H61A H 0.2497 0.1291 0.0520 0.148 Uiso 1 1 d RD . .
N1 N 0.5114(2) 0.5320(2) 0.25396(18) 0.0362(10) Uani 1 1 d . . .
H1B H 0.4991 0.4796 0.2581 0.043 Uiso 1 1 calc R . .
N2 N 0.5366(2) 0.9235(2) 0.12681(16) 0.0250(8) Uani 1 1 d . . .
N3 N 0.3695(2) 0.7571(2) 0.20403(15) 0.0214(8) Uani 1 1 d . . .
N4 N 0.6195(2) 0.8156(2) 0.20048(16) 0.0272(9) Uani 1 1 d . . .
N5 N 0.5133(2) 0.6616(2) 0.21686(16) 0.0264(8) Uani 1 1 d . . .
N6 N 0.6378(3) 0.6829(3) 0.0266(2) 0.0447(12) Uani 1 1 d . . .
H6C H 0.6804 0.6857 0.0136 0.054 Uiso 1 1 calc R . .
N7 N 0.3804(2) 0.6895(2) 0.09739(16) 0.0250(8) Uani 1 1 d . . .
N8 N 0.5478(2) 0.7110(2) 0.07972(16) 0.0275(9) Uani 1 1 d . . .
N9 N 0.0127(2) 0.6926(2) 0.35012(15) 0.0222(8) Uani 1 1 d . . .
N10 N -0.0169(2) 1.1152(2) 0.29121(17) 0.0303(9) Uani 1 1 d . . .
H10C H -0.0128 1.1688 0.2988 0.036 Uiso 1 1 calc R . .
N11 N 0.1578(2) 0.8917(2) 0.27072(15) 0.0215(8) Uani 1 1 d . . .
N12 N 0.1560(2) 0.9389(2) 0.38580(16) 0.0267(8) Uani 1 1 d . . .
N13 N -0.0827(2) 0.8039(2) 0.29174(16) 0.0242(8) Uani 1 1 d . . .
N14 N -0.0638(3) 0.8566(3) 0.49314(18) 0.0403(11) Uani 1 1 d . . .
H14A H -0.1039 0.8515 0.5096 0.048 Uiso 1 1 calc R . .
N15 N 0.0114(2) 0.8609(2) 0.42379(16) 0.0288(9) Uani 1 1 d . . .
N16 N 0.0067(2) 0.9774(2) 0.29468(16) 0.0243(8) Uani 1 1 d . . .
O1 O 0.14885(16) 0.75116(18) 0.37765(13) 0.0255(7) Uani 1 1 d . . .
O2 O 0.04976(16) 0.78615(17) 0.22903(12) 0.0230(7) Uani 1 1 d . . .
O3 O 0.3335(8) 0.4463(6) 0.1578(4) 0.289(7) Uani 1 1 d . . .
O4 O 0.2728(5) 0.3576(4) 0.0938(5) 0.200(4) Uani 1 1 d D . .
O5 O 0.2211(4) 0.4834(5) 0.1223(4) 0.170(4) Uani 1 1 d . . .
O6 O 0.3098(5) 0.4858(4) 0.0678(4) 0.166(4) Uani 1 1 d . . .
O7 O 0.2068(3) 0.2024(4) 0.1107(2) 0.0978(18) Uani 1 1 d D . .
H7B H 0.2341 0.2434 0.1078 0.050 Uiso 1 1 calc D . .
O8 O 0.48009(16) 0.86012(18) 0.24320(13) 0.0243(7) Uani 1 1 d . . .
O9 O 0.0991(2) 0.2324(3) 0.37568(19) 0.0573(11) Uani 1 1 d . . .
O10 O 0.1944(2) 0.1757(3) 0.44516(18) 0.0592(12) Uani 1 1 d . . .
O11 O 0.2036(3) 0.1695(3) 0.34222(19) 0.0651(12) Uani 1 1 d . . .
O12 O 0.2153(2) 0.3004(2) 0.39199(19) 0.0549(11) Uani 1 1 d . . .
O13 O 0.40203(18) 0.8668(2) 0.08801(14) 0.0318(8) Uani 1 1 d . . .
Cl1 Cl 0.17779(7) 0.22028(8) 0.38814(6) 0.0387(3) Uani 1 1 d . . .
Cl2 Cl 0.28432(10) 0.43994(9) 0.11223(7) 0.0508(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O13 2.260(3) . ?
Dy1 O8 2.292(3) . ?
Dy1 N5 2.464(4) . ?
Dy1 N3 2.467(3) . ?
Dy1 N2 2.470(3) . ?
Dy1 N8 2.504(3) . ?
Dy1 N7 2.574(4) . ?
Dy1 N4 2.640(4) . ?
Dy2 O1 2.278(3) . ?
Dy2 O2 2.300(3) . ?
Dy2 N15 2.470(3) . ?
Dy2 N9 2.476(3) . ?
Dy2 N11 2.476(3) . ?
Dy2 N16 2.489(3) . ?
Dy2 N12 2.614(4) . ?
Dy2 N13 2.631(4) . ?
C1 C3 1.361(7) . ?
C1 C16 1.408(6) . ?
C2 C19 1.363(7) . ?
C2 C29 1.415(6) . ?
C3 C4 1.409(7) . ?
C4 C24 1.417(7) . ?
C4 C18 1.429(6) . ?
C5 C15 1.482(6) . ?
C5 C10 1.533(6) . ?
C6 C22 1.488(7) . ?
C6 C17 1.525(6) . ?
C7 C15 1.353(6) . ?
C7 N1 1.360(6) . ?
C8 N4 1.276(5) . ?
C8 C16 1.466(6) . ?
C9 N6 1.347(7) . ?
C9 C22 1.359(7) . ?
C10 N4 1.474(6) . ?
C11 N1 1.329(6) . ?
C11 N5 1.331(5) . ?
C12 C23 1.403(6) . ?
C12 C19 1.406(6) . ?
C13 C21 1.376(6) . ?
C13 C29 1.407(6) . ?
C14 N3 1.331(5) . ?
C14 C21 1.406(6) . ?
C14 C25 1.463(6) . ?
C15 N5 1.396(6) . ?
C16 N2 1.333(6) . ?
C17 N7 1.462(5) . ?
C18 N2 1.343(5) . ?
C18 C20 1.439(6) . ?
C20 O13 1.307(5) . ?
C20 C27 1.390(6) . ?
C22 N8 1.398(6) . ?
C23 O8 1.322(5) . ?
C23 C37 1.423(6) . ?
C24 C26 1.360(8) . ?
C25 N7 1.271(5) . ?
C26 C27 1.404(7) . ?
C28 N8 1.316(6) . ?
C28 N6 1.335(6) . ?
C29 C37 1.418(6) . ?
C30 C47 1.403(7) . ?
C30 C36 1.415(6) . ?
C30 C50 1.432(6) . ?
C31 C42 1.489(7) . ?
C31 C44 1.514(6) . ?
C32 C40 1.386(6) . ?
C32 C41 1.412(7) . ?
C33 C41 1.354(8) . ?
C33 C58 1.406(7) . ?
C34 C55 1.352(6) . ?
C34 N14 1.365(7) . ?
C35 C47 1.370(7) . ?
C35 C57 1.413(6) . ?
C36 C53 1.362(7) . ?
C37 N3 1.359(5) . ?
C38 N15 1.330(6) . ?
C38 N14 1.334(6) . ?
C39 C45 1.355(7) . ?
C39 C52 1.411(6) . ?
C40 O1 1.324(5) . ?
C40 C46 1.426(6) . ?
C42 C56 1.360(6) . ?
C42 N16 1.398(6) . ?
C43 C55 1.490(7) . ?
C43 C54 1.523(6) . ?
C44 N13 1.469(6) . ?
C45 C58 1.416(7) . ?
C46 N9 1.358(5) . ?
C46 C58 1.436(6) . ?
C48 N13 1.292(5) . ?
C48 C52 1.462(6) . ?
C49 C51 1.385(6) . ?
C49 C53 1.407(6) . ?
C50 N11 1.358(5) . ?
C50 C51 1.425(6) . ?
C51 O2 1.321(5) . ?
C52 N9 1.321(6) . ?
C54 N12 1.465(5) . ?
C55 N15 1.392(6) . ?
C56 N10 1.362(6) . ?
C57 N11 1.325(5) . ?
C57 C60 1.461(6) . ?
C59 N16 1.326(5) . ?
C59 N10 1.343(5) . ?
C60 N12 1.289(5) . ?
C61 O7 1.398(8) . ?
O3 Cl2 1.264(8) . ?
O4 Cl2 1.365(6) . ?
O5 Cl2 1.377(7) . ?
O6 Cl2 1.356(6) . ?
O9 Cl1 1.429(4) . ?
O10 Cl1 1.448(4) . ?
O11 Cl1 1.427(4) . ?
O12 Cl1 1.427(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Dy1 O8 103.05(11) . . ?
O13 Dy1 N5 153.64(12) . . ?
O8 Dy1 N5 85.88(11) . . ?
O13 Dy1 N3 86.08(11) . . ?
O8 Dy1 N3 67.05(11) . . ?
N5 Dy1 N3 74.53(12) . . ?
O13 Dy1 N2 67.40(12) . . ?
O8 Dy1 N2 80.56(11) . . ?
N5 Dy1 N2 138.94(13) . . ?
N3 Dy1 N2 132.11(11) . . ?
O13 Dy1 N8 98.86(12) . . ?
O8 Dy1 N8 150.39(12) . . ?
N5 Dy1 N8 83.17(12) . . ?
N3 Dy1 N8 134.75(12) . . ?
N2 Dy1 N8 89.86(12) . . ?
O13 Dy1 N7 71.13(11) . . ?
O8 Dy1 N7 130.01(11) . . ?
N5 Dy1 N7 84.07(12) . . ?
N3 Dy1 N7 63.06(11) . . ?
N2 Dy1 N7 133.29(12) . . ?
N8 Dy1 N7 76.05(12) . . ?
O13 Dy1 N4 130.44(11) . . ?
O8 Dy1 N4 71.66(11) . . ?
N5 Dy1 N4 75.85(12) . . ?
N3 Dy1 N4 130.14(11) . . ?
N2 Dy1 N4 63.11(12) . . ?
N8 Dy1 N4 79.00(12) . . ?
N7 Dy1 N4 149.55(11) . . ?
O1 Dy2 O2 103.57(10) . . ?
O1 Dy2 N15 88.08(12) . . ?
O2 Dy2 N15 153.65(12) . . ?
O1 Dy2 N9 66.91(11) . . ?
O2 Dy2 N9 84.85(10) . . ?
N15 Dy2 N9 78.05(11) . . ?
O1 Dy2 N11 86.82(11) . . ?
O2 Dy2 N11 66.92(11) . . ?
N15 Dy2 N11 138.27(12) . . ?
N9 Dy2 N11 135.85(11) . . ?
O1 Dy2 N16 152.00(11) . . ?
O2 Dy2 N16 92.97(11) . . ?
N15 Dy2 N16 86.72(12) . . ?
N9 Dy2 N16 138.09(12) . . ?
N11 Dy2 N16 79.00(11) . . ?
O1 Dy2 N12 73.97(11) . . ?
O2 Dy2 N12 130.35(10) . . ?
N15 Dy2 N12 75.36(12) . . ?
N9 Dy2 N12 132.88(11) . . ?
N11 Dy2 N12 63.43(11) . . ?
N16 Dy2 N12 78.09(12) . . ?
O1 Dy2 N13 129.88(11) . . ?
O2 Dy2 N13 73.08(10) . . ?
N15 Dy2 N13 81.28(12) . . ?
N9 Dy2 N13 62.98(12) . . ?
N11 Dy2 N13 131.23(11) . . ?
N16 Dy2 N13 76.33(12) . . ?
N12 Dy2 N13 146.08(11) . . ?
C3 C1 C16 119.6(5) . . ?
C19 C2 C29 118.4(4) . . ?
C1 C3 C4 120.8(5) . . ?
C3 C4 C24 126.3(5) . . ?
C3 C4 C18 115.9(5) . . ?
C24 C4 C18 117.8(5) . . ?
C15 C5 C10 113.3(4) . . ?
C22 C6 C17 115.3(4) . . ?
C15 C7 N1 107.3(4) . . ?
N4 C8 C16 120.2(4) . . ?
N6 C9 C22 106.9(5) . . ?
N4 C10 C5 110.4(4) . . ?
N1 C11 N5 111.6(4) . . ?
C23 C12 C19 119.8(4) . . ?
C21 C13 C29 120.6(4) . . ?
N3 C14 C21 122.7(4) . . ?
N3 C14 C25 113.6(4) . . ?
C21 C14 C25 123.6(4) . . ?
C7 C15 N5 108.5(4) . . ?
C7 C15 C5 127.9(5) . . ?
N5 C15 C5 123.6(4) . . ?
N2 C16 C1 121.1(5) . . ?
N2 C16 C8 115.2(4) . . ?
C1 C16 C8 123.6(5) . . ?
N7 C17 C6 109.8(4) . . ?
N2 C18 C4 122.5(4) . . ?
N2 C18 C20 115.2(4) . . ?
C4 C18 C20 122.2(4) . . ?
C2 C19 C12 124.1(4) . . ?
O13 C20 C27 125.2(5) . . ?
O13 C20 C18 118.2(4) . . ?
C27 C20 C18 116.5(4) . . ?
C13 C21 C14 118.4(4) . . ?
C9 C22 N8 108.2(4) . . ?
C9 C22 C6 128.2(5) . . ?
N8 C22 C6 123.6(4) . . ?
O8 C23 C12 124.7(4) . . ?
O8 C23 C37 119.0(4) . . ?
C12 C23 C37 116.2(4) . . ?
C26 C24 C4 119.6(5) . . ?
N7 C25 C14 119.6(4) . . ?
C24 C26 C27 122.8(5) . . ?
C20 C27 C26 121.0(5) . . ?
N8 C28 N6 111.1(5) . . ?
C13 C29 C2 124.8(4) . . ?
C13 C29 C37 117.1(4) . . ?
C2 C29 C37 118.0(4) . . ?
C47 C30 C36 125.8(4) . . ?
C47 C30 C50 116.5(4) . . ?
C36 C30 C50 117.7(4) . . ?
C42 C31 C44 113.7(4) . . ?
C40 C32 C41 119.8(5) . . ?
C41 C33 C58 119.4(5) . . ?
C55 C34 N14 107.1(4) . . ?
C47 C35 C57 119.0(4) . . ?
C53 C36 C30 119.4(4) . . ?
N3 C37 C29 121.9(4) . . ?
N3 C37 C23 114.6(4) . . ?
C29 C37 C23 123.5(4) . . ?
N15 C38 N14 111.1(5) . . ?
C45 C39 C52 119.2(5) . . ?
O1 C40 C32 125.4(4) . . ?
O1 C40 C46 117.6(4) . . ?
C32 C40 C46 117.0(4) . . ?
C33 C41 C32 123.7(5) . . ?
C56 C42 N16 108.0(4) . . ?
C56 C42 C31 128.9(5) . . ?
N16 C42 C31 123.1(4) . . ?
C55 C43 C54 113.8(4) . . ?
N13 C44 C31 111.6(4) . . ?
C39 C45 C58 120.7(4) . . ?
N9 C46 C40 115.6(4) . . ?
N9 C46 C58 121.7(4) . . ?
C40 C46 C58 122.7(4) . . ?
C35 C47 C30 121.0(4) . . ?
N13 C48 C52 119.8(4) . . ?
C51 C49 C53 120.9(5) . . ?
N11 C50 C51 115.9(4) . . ?
N11 C50 C30 121.6(4) . . ?
C51 C50 C30 122.5(4) . . ?
O2 C51 C49 125.4(4) . . ?
O2 C51 C50 117.9(4) . . ?
C49 C51 C50 116.7(4) . . ?
N9 C52 C39 122.4(4) . . ?
N9 C52 C48 115.2(4) . . ?
C39 C52 C48 122.4(4) . . ?
C36 C53 C49 122.8(4) . . ?
N12 C54 C43 112.2(4) . . ?
C34 C55 N15 108.6(4) . . ?
C34 C55 C43 129.2(4) . . ?
N15 C55 C43 122.2(4) . . ?
C42 C56 N10 107.7(4) . . ?
N11 C57 C35 121.6(4) . . ?
N11 C57 C60 115.5(4) . . ?
C35 C57 C60 122.9(4) . . ?
C33 C58 C45 126.1(5) . . ?
C33 C58 C46 117.4(5) . . ?
C45 C58 C46 116.4(4) . . ?
N16 C59 N10 111.5(4) . . ?
N12 C60 C57 119.9(4) . . ?
C11 N1 C7 107.6(4) . . ?
C16 N2 C18 120.0(4) . . ?
C16 N2 Dy1 123.9(3) . . ?
C18 N2 Dy1 115.7(3) . . ?
C14 N3 C37 119.3(4) . . ?
C14 N3 Dy1 123.9(3) . . ?
C37 N3 Dy1 116.2(3) . . ?
C8 N4 C10 116.9(4) . . ?
C8 N4 Dy1 117.1(3) . . ?
C10 N4 Dy1 125.2(3) . . ?
C11 N5 C15 105.0(4) . . ?
C11 N5 Dy1 127.1(3) . . ?
C15 N5 Dy1 127.8(3) . . ?
C28 N6 C9 108.3(4) . . ?
C25 N7 C17 118.5(4) . . ?
C25 N7 Dy1 118.9(3) . . ?
C17 N7 Dy1 121.8(3) . . ?
C28 N8 C22 105.5(4) . . ?
C28 N8 Dy1 123.1(3) . . ?
C22 N8 Dy1 131.4(3) . . ?
C52 N9 C46 119.6(4) . . ?
C52 N9 Dy2 124.2(3) . . ?
C46 N9 Dy2 116.1(3) . . ?
C59 N10 C56 107.2(4) . . ?
C57 N11 C50 120.3(4) . . ?
C57 N11 Dy2 123.5(3) . . ?
C50 N11 Dy2 116.2(3) . . ?
C60 N12 C54 117.2(4) . . ?
C60 N12 Dy2 117.3(3) . . ?
C54 N12 Dy2 125.3(3) . . ?
C48 N13 C44 115.6(4) . . ?
C48 N13 Dy2 116.8(3) . . ?
C44 N13 Dy2 126.7(3) . . ?
C38 N14 C34 107.7(4) . . ?
C38 N15 C55 105.6(4) . . ?
C38 N15 Dy2 126.0(3) . . ?
C55 N15 Dy2 127.7(3) . . ?
C59 N16 C42 105.7(4) . . ?
C59 N16 Dy2 128.4(3) . . ?
C42 N16 Dy2 125.8(3) . . ?
C40 O1 Dy2 123.6(3) . . ?
C51 O2 Dy2 122.9(3) . . ?
C23 O8 Dy1 121.5(2) . . ?
C20 O13 Dy1 123.0(3) . . ?
O11 Cl1 O12 109.7(2) . . ?
O11 Cl1 O9 110.5(3) . . ?
O12 Cl1 O9 110.4(2) . . ?
O11 Cl1 O10 108.2(3) . . ?
O12 Cl1 O10 109.4(3) . . ?
O9 Cl1 O10 108.7(2) . . ?
O3 Cl2 O6 106.0(7) . . ?
O3 Cl2 O4 112.4(6) . . ?
O6 Cl2 O4 109.6(5) . . ?
O3 Cl2 O5 109.9(7) . . ?
O6 Cl2 O5 103.2(5) . . ?
O4 Cl2 O5 115.0(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O8 0.86 1.91 2.703(5) 151.7 2_645
N6 H6C O10 0.86 2.34 3.023(6) 137.0 2_655
N10 H10C O2 0.86 2.03 2.773(5) 144.3 2
N14 H14A O10 0.86 2.08 2.935(5) 172.2 3_566
O7 H7B O4 0.82 1.96 2.762(8) 164.0 .

_diffrn_measured_fraction_theta_max 0.908
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.119
