# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_Complex_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
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 0.050 0.449 0.341 130 28 ' '
2 -0.051 0.551 0.659 130 28 ' '
3 0.359 0.899 0.490 10 1 ' '
4 0.641 0.100 0.510 10 1 ' '
_platon_squeeze_details          
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H44 Dy3 N14 O13, 5(Cl), 6(H2 O)'
_chemical_formula_sum            'C38 H56 Cl5 Dy3 N14 O19'
_chemical_formula_weight         1677.70


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'
Cl Cl 0.1484 0.1585 '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                   9.6026(10)
_cell_length_b                   17.0196(17)
_cell_length_c                   18.5657(18)
_cell_angle_alpha                93.555(5)
_cell_angle_beta                 94.076(5)
_cell_angle_gamma                98.263(5)
_cell_volume                     2987.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2738
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.40

_exptl_crystal_description       Rhombohedral
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1572
_exptl_absorpt_coefficient_mu    4.018
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.237
_exptl_absorpt_correction_T_max  0.312
_exptl_absorpt_process_details   EMPIRICAL

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27300
_diffrn_reflns_av_R_equivalents  0.0096
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_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         1.10
_diffrn_reflns_theta_max         27.45
_reflns_number_total             13650
_reflns_number_gt                13400
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0697P)²+32.2013P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13650
_refine_ls_number_parameters     702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.071
_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
Dy01 Dy 0.21513(3) 0.228984(15) 0.466708(14) 0.01727(8) Uani 1 1 d U . .
Dy02 Dy 0.13441(3) 0.212362(17) 0.679875(15) 0.01975(8) Uani 1 1 d U . .
Dy03 Dy 0.27763(3) 0.244672(17) 0.251394(15) 0.02143(9) Uani 1 1 d U . .
O4 O 0.2409(5) 0.2875(2) 0.5919(2) 0.0195(8) Uani 1 1 d U . .
O3 O 0.1345(5) 0.1435(2) 0.5587(2) 0.0201(8) Uani 1 1 d U . .
O6 O 0.0284(5) 0.2091(3) 0.2640(3) 0.0268(9) Uani 1 1 d U . .
H6A H -0.0197 0.2155 0.2242 0.040 Uiso 1 1 d R . .
H6B H 0.0008 0.2490 0.2783 0.040 Uiso 1 1 d R . .
O21 O 0.3384(5) 0.1469(3) 0.6759(3) 0.0294(10) Uani 1 1 d U . .
H21A H 0.3331 0.1058 0.7045 0.044 Uiso 1 1 d R . .
H21B H 0.4184 0.1799 0.6912 0.044 Uiso 1 1 d R . .
O5 O 0.3151(5) 0.1786(3) 0.3576(2) 0.0224(8) Uani 1 1 d U . .
N9 N 0.0272(6) 0.0705(3) 0.6606(3) 0.0229(10) Uani 1 1 d U . .
O2 O -0.0822(5) 0.2218(3) 0.6123(3) 0.0320(10) Uani 1 1 d U . .
H2A H -0.1434 0.2336 0.6410 0.048 Uiso 1 1 d R . .
H2B H -0.1137 0.1771 0.5887 0.048 Uiso 1 1 d R . .
O1 O 0.0017(5) 0.2846(3) 0.4834(2) 0.0249(9) Uani 1 1 d U . .
H1A H -0.0629 0.2694 0.4610 0.037 Uiso 1 1 d R . .
H1B H 0.0199 0.3364 0.4912 0.037 Uiso 1 1 d R . .
O9 O 0.0189(5) 0.1469(3) 0.3987(2) 0.0249(9) Uani 1 1 d U . .
H9A H 0.0290 0.1349 0.3541 0.037 Uiso 1 1 d R . .
H9B H -0.0549 0.1721 0.3958 0.037 Uiso 1 1 d R . .
O10 O 0.2009(5) 0.1170(3) 0.1937(3) 0.0308(10) Uani 1 1 d U . .
H10A H 0.1764 0.0842 0.2252 0.046 Uiso 1 1 d R . .
H10B H 0.2682 0.1013 0.1714 0.046 Uiso 1 1 d R . .
O11 O 0.2161(5) 0.3083(3) 0.3624(2) 0.0226(8) Uani 1 1 d U . .
O16 O 0.4817(5) 0.3346(3) 0.3042(3) 0.0287(10) Uani 1 1 d U . .
N3 N 0.3356(6) 0.3166(3) 0.7234(3) 0.0234(10) Uani 1 1 d U . .
N7 N 0.2716(5) 0.0839(3) 0.4601(3) 0.0194(9) Uani 1 1 d U . .
N5 N 0.2037(6) 0.3762(3) 0.2445(3) 0.0264(11) Uani 1 1 d U . .
N2 N 0.2441(7) 0.2054(4) 0.8100(3) 0.0291(11) Uani 1 1 d U . .
N6 N 0.1476(7) 0.2743(4) 0.1281(3) 0.0329(12) Uani 1 1 d U . .
N8 N 0.4615(7) 0.2690(4) 0.1557(3) 0.0299(11) Uani 1 1 d U . .
N4 N 0.2842(6) 0.3808(3) 0.4895(3) 0.0208(9) Uani 1 1 d U . .
N10 N -0.0667(6) 0.1669(4) 0.7594(3) 0.0274(11) Uani 1 1 d U . .
O22 O 0.4661(5) 0.2452(3) 0.5007(2) 0.0261(9) Uani 1 1 d U . .
H22A H 0.4940 0.2018 0.4948 0.039 Uiso 1 1 d R . .
H22B H 0.4919 0.2827 0.5375 0.039 Uiso 1 1 d R . .
C3 C 0.1394(6) 0.0690(4) 0.5619(3) 0.0190(11) Uani 1 1 d U . .
N14 N 0.0800(6) 0.0223(3) 0.6097(3) 0.0218(10) Uani 1 1 d U . .
N11 N 0.3723(6) 0.3790(3) 0.6777(3) 0.0231(10) Uani 1 1 d U . .
N12 N 0.2244(7) 0.4272(3) 0.3078(3) 0.0275(11) Uani 1 1 d U . .
C6 C 0.2265(6) 0.0326(4) 0.5084(3) 0.0194(11) Uani 1 1 d U . .
O23 O 0.0587(6) 0.3321(3) 0.7202(3) 0.0349(11) Uani 1 1 d U . .
H23A H 0.0911 0.3627 0.7638 0.052 Uiso 1 1 d R . .
H23B H -0.0103 0.3572 0.6956 0.052 Uiso 1 1 d R . .
C10 C 0.3569(7) 0.4973(4) 0.5709(4) 0.0279(13) Uani 1 1 d U . .
H10 H 0.3856 0.5190 0.6177 0.033 Uiso 1 1 calc R . .
C9 C 0.3229(6) 0.4152(4) 0.5565(3) 0.0206(11) Uani 1 1 d U . .
C13 C -0.0765(7) 0.0391(4) 0.6950(3) 0.0237(12) Uani 1 1 d U . .
H13 H -0.1124 -0.0148 0.6875 0.028 Uiso 1 1 calc R . .
C11 C 0.3471(8) 0.5460(4) 0.5143(4) 0.0309(14) Uani 1 1 d U . .
H11 H 0.3665 0.6011 0.5228 0.037 Uiso 1 1 calc R . .
C12 C 0.2593(7) -0.0435(4) 0.5088(4) 0.0242(12) Uani 1 1 d U . .
H12 H 0.2228 -0.0780 0.5420 0.029 Uiso 1 1 calc R . .
C14 C -0.1347(7) 0.0910(4) 0.7459(3) 0.0239(12) Uani 1 1 d U . .
C15 C 0.5763(10) 0.3440(6) 0.0662(4) 0.0452(19) Uani 1 1 d U . .
H15 H 0.5755 0.3849 0.0353 0.054 Uiso 1 1 calc R . .
C16 C 0.1414(8) 0.4011(5) 0.1887(4) 0.0326(14) Uani 1 1 d U . .
H16 H 0.1147 0.4516 0.1896 0.039 Uiso 1 1 calc R . .
N13 N 0.4705(6) 0.1049(3) 0.3062(3) 0.0226(10) Uani 1 1 d U . .
C19 C 0.0576(9) 0.2431(7) 0.0034(4) 0.048(2) Uani 1 1 d U . .
H19 H 0.0373 0.2055 -0.0359 0.058 Uiso 1 1 calc R . .
C18 C 0.1221(9) 0.2241(6) 0.0684(4) 0.0412(18) Uani 1 1 d U . .
H18 H 0.1490 0.1739 0.0705 0.049 Uiso 1 1 calc R . .
C21 C 0.3938(7) -0.0164(4) 0.4074(4) 0.0271(13) Uani 1 1 d U . .
H21 H 0.4493 -0.0327 0.3719 0.033 Uiso 1 1 calc R . .
N1 N 0.4720(6) 0.1636(3) 0.2557(3) 0.0244(10) Uani 1 1 d U . .
C22 C 0.4671(9) 0.3264(5) 0.1096(4) 0.0347(15) Uani 1 1 d U . .
H22 H 0.3931 0.3561 0.1067 0.042 Uiso 1 1 calc R . .
C23 C 0.5715(8) 0.2278(4) 0.1598(4) 0.0308(14) Uani 1 1 d U . .
C26 C 0.3850(6) 0.1186(4) 0.3545(3) 0.0238(12) Uani 1 1 d U . .
C25 C 0.3561(7) 0.0605(4) 0.4093(3) 0.0227(11) Uani 1 1 d U . .
C24 C 0.3476(7) -0.0677(4) 0.4586(4) 0.0283(13) Uani 1 1 d U . .
H24 H 0.3755 -0.1178 0.4594 0.034 Uiso 1 1 calc R . .
C28 C 0.2772(7) 0.4295(4) 0.4357(3) 0.0211(11) Uani 1 1 d U . .
C27 C 0.2363(7) 0.3855(4) 0.3633(4) 0.0236(12) Uani 1 1 d U . .
C29 C 0.3084(8) 0.5123(4) 0.4455(4) 0.0302(14) Uani 1 1 d U . .
H29 H 0.3032 0.5437 0.4065 0.036 Uiso 1 1 calc R . .
C30 C -0.2584(7) 0.0631(5) 0.7778(4) 0.0294(13) Uani 1 1 d U . .
H30 H -0.3047 0.0114 0.7671 0.035 Uiso 1 1 calc R . .
C32 C -0.1178(8) 0.2148(4) 0.8062(4) 0.0325(15) Uani 1 1 d U . .
H32 H -0.0707 0.2664 0.8161 0.039 Uiso 1 1 calc R . .
C31 C -0.2407(9) 0.1913(5) 0.8419(4) 0.0357(16) Uani 1 1 d U . .
H31 H -0.2730 0.2265 0.8749 0.043 Uiso 1 1 calc R . .
C33 C -0.3103(8) 0.1164(5) 0.8268(4) 0.0328(15) Uani 1 1 d U . .
H33 H -0.3926 0.1001 0.8488 0.039 Uiso 1 1 calc R . .
C34 C 0.6836(10) 0.2432(6) 0.1165(5) 0.0454(19) Uani 1 1 d U . .
H34 H 0.7579 0.2137 0.1199 0.054 Uiso 1 1 calc R . .
C37 C 0.2113(8) 0.1434(4) 0.8507(4) 0.0318(14) Uani 1 1 d U . .
H37 H 0.1336 0.1053 0.8354 0.038 Uiso 1 1 calc R . .
C35 C 0.4003(9) 0.1894(5) 0.9395(4) 0.0371(16) Uani 1 1 d U . .
H35 H 0.4509 0.1842 0.9832 0.044 Uiso 1 1 calc R . .
C36 C 0.2897(10) 0.1345(5) 0.9148(4) 0.0414(18) Uani 1 1 d U . .
H36 H 0.2653 0.0903 0.9408 0.050 Uiso 1 1 calc R . .
C38 C 0.4384(9) 0.2543(5) 0.8988(4) 0.0336(15) Uani 1 1 d U . .
H38 H 0.5141 0.2934 0.9146 0.040 Uiso 1 1 calc R . .
C39 C 0.0507(11) 0.3725(6) 0.0612(4) 0.048(2) Uani 1 1 d U . .
H39 H 0.0263 0.4234 0.0608 0.057 Uiso 1 1 calc R . .
C40 C 0.0244(13) 0.3193(7) -0.0010(5) 0.059(3) Uani 1 1 d U . .
H40 H -0.0144 0.3350 -0.0442 0.071 Uiso 1 1 calc R . .
C41 C 0.6845(11) 0.3014(7) 0.0690(5) 0.054(2) Uani 1 1 d U . .
H41 H 0.7581 0.3114 0.0393 0.065 Uiso 1 1 calc R . .
C42 C 0.3594(7) 0.2584(4) 0.8339(3) 0.0235(12) Uani 1 1 d U . .
C43 C 0.5702(8) 0.1686(4) 0.2124(4) 0.0300(13) Uani 1 1 d U . .
H43 H 0.6387 0.1351 0.2147 0.036 Uiso 1 1 calc R . .
C44 C 0.1145(9) 0.3465(5) 0.1234(4) 0.0372(16) Uani 1 1 d U . .
C45 C 0.3111(6) 0.3576(4) 0.6124(3) 0.0187(10) Uani 1 1 d U . .
C46 C 0.3998(8) 0.3226(4) 0.7861(4) 0.0289(13) Uani 1 1 d U . .
H46 H 0.4693 0.3655 0.8013 0.035 Uiso 1 1 calc R . .
Cl1 Cl 0.8785(2) 0.06605(12) 0.16725(11) 0.0406(4) Uani 1 1 d . . .
Cl2 Cl 0.7007(2) 0.25330(14) 0.40444(12) 0.0438(5) Uani 1 1 d . . .
Cl3 Cl 0.6211(2) 0.24656(13) 0.64909(11) 0.0403(4) Uani 1 1 d . . .
Cl4 Cl 0.3591(3) 0.0536(2) 0.08030(16) 0.0732(7) Uani 1 1 d . . .
Cl5 Cl 0.9937(4) 0.4300(3) 0.5832(3) 0.1082(14) Uani 1 1 d . . .
O1W O 0.3723(6) 0.0185(2) 0.7435(3) 0.0558(17) Uani 1 1 d G . .
H1WA H 0.3805 0.0158 0.7891 0.084 Uiso 1 1 d G . .
H1WB H 0.3766 -0.0270 0.7227 0.084 Uiso 1 1 d G . .
O2W O 0.5520(7) 0.4724(3) 0.2413(2) 0.071(3) Uani 1 1 d G . .
H2WA H 0.5298 0.4291 0.2411 0.107 Uiso 1 1 d G . .
H2WB H 0.5715 0.5106 0.2739 0.107 Uiso 1 1 d G . .
O3W O 0.8618(7) 0.3135(3) 0.2777(3) 0.074(2) Uani 1 1 d G . .
H3WA H 0.8405 0.3339 0.3176 0.111 Uiso 1 1 d G . .
H3WB H 0.8199 0.3333 0.2428 0.111 Uiso 1 1 d G . .
O5W O 0.6108(8) 0.4802(3) 0.90922(19) 0.097(4) Uani 1 1 d G . .
H5WA H 0.6348 0.5099 0.9479 0.145 Uiso 1 1 d G . .
H5WB H 0.5226 0.4775 0.8987 0.145 Uiso 1 1 d G . .
O6W O 0.7809(7) 0.4069(3) 0.8937(2) 0.095(4) Uani 1 1 d G . .
H6WA H 0.8314 0.4207 0.9276 0.142 Uiso 1 1 d G . .
H6WB H 0.8056 0.3906 0.8530 0.142 Uiso 1 1 d G . .


_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
Dy01 O9 2.405(4) . ?
Dy01 O1 2.409(5) . ?
Dy01 O3 2.410(4) . ?
Dy01 O22 2.419(5) . ?
Dy01 O11 2.427(4) . ?
Dy01 O4 2.453(4) . ?
Dy01 O5 2.461(4) . ?
Dy01 N4 2.574(5) . ?
Dy01 N7 2.600(5) . ?
Dy02 O4 2.338(4) . ?
Dy02 O23 2.357(5) . ?
Dy02 O2 2.382(5) . ?
Dy02 O21 2.392(5) . ?
Dy02 O3 2.471(4) . ?
Dy02 N9 2.478(5) . ?
Dy02 N3 2.480(6) . ?
Dy02 N10 2.574(6) . ?
Dy02 N2 2.583(6) . ?
Dy03 O10 2.356(5) . ?
Dy03 O5 2.360(4) . ?
Dy03 O16 2.413(5) . ?
Dy03 O6 2.414(5) . ?
Dy03 O11 2.419(4) . ?
Dy03 N5 2.451(6) . ?
Dy03 N1 2.474(6) . ?
Dy03 N8 2.602(6) . ?
Dy03 N6 2.641(6) . ?
O4 C45 1.304(7) . ?
O3 C3 1.281(7) . ?
O5 C26 1.301(8) . ?
N9 C13 1.291(8) . ?
N9 N14 1.384(7) . ?
O11 C27 1.300(8) . ?
N3 C46 1.270(9) . ?
N3 N11 1.421(7) . ?
N7 C6 1.342(8) . ?
N7 C25 1.365(8) . ?
N5 C16 1.286(9) . ?
N5 N12 1.402(8) . ?
N2 C37 1.350(9) . ?
N2 C42 1.353(9) . ?
N6 C44 1.319(11) . ?
N6 C18 1.343(10) . ?
N8 C22 1.336(9) . ?
N8 C23 1.349(10) . ?
N4 C28 1.341(8) . ?
N4 C9 1.346(8) . ?
N10 C32 1.323(9) . ?
N10 C14 1.360(9) . ?
C3 N14 1.332(7) . ?
C3 C6 1.502(8) . ?
N11 C45 1.315(8) . ?
N12 C27 1.295(8) . ?
C6 C12 1.376(9) . ?
C10 C11 1.385(10) . ?
C10 C9 1.394(9) . ?
C9 C45 1.470(8) . ?
C13 C14 1.449(9) . ?
C11 C29 1.370(10) . ?
C12 C24 1.386(9) . ?
C14 C30 1.400(9) . ?
C15 C41 1.350(15) . ?
C15 C22 1.379(11) . ?
C16 C44 1.465(11) . ?
N13 C26 1.292(8) . ?
N13 N1 1.412(7) . ?
C19 C40 1.386(16) . ?
C19 C18 1.393(12) . ?
C21 C24 1.384(10) . ?
C21 C25 1.407(9) . ?
N1 C43 1.279(9) . ?
C23 C34 1.394(10) . ?
C23 C43 1.446(10) . ?
C26 C25 1.474(9) . ?
C28 C29 1.395(9) . ?
C28 C27 1.495(9) . ?
C30 C33 1.411(10) . ?
C32 C31 1.414(10) . ?
C31 C33 1.355(11) . ?
C34 C41 1.365(13) . ?
C37 C36 1.391(11) . ?
C35 C36 1.342(12) . ?
C35 C38 1.398(10) . ?
C38 C42 1.388(9) . ?
C39 C44 1.394(11) . ?
C39 C40 1.407(13) . ?
C42 C46 1.476(9) . ?

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 Dy01 O1 70.30(16) . . ?
O9 Dy01 O3 80.30(15) . . ?
O1 Dy01 O3 83.97(15) . . ?
O9 Dy01 O22 145.38(16) . . ?
O1 Dy01 O22 144.29(15) . . ?
O3 Dy01 O22 98.75(15) . . ?
O9 Dy01 O11 84.19(15) . . ?
O1 Dy01 O11 81.55(16) . . ?
O3 Dy01 O11 161.62(16) . . ?
O22 Dy01 O11 99.62(15) . . ?
O9 Dy01 O4 130.89(15) . . ?
O1 Dy01 O4 74.38(15) . . ?
O3 Dy01 O4 62.86(14) . . ?
O22 Dy01 O4 75.41(15) . . ?
O11 Dy01 O4 123.05(14) . . ?
O9 Dy01 O5 75.50(15) . . ?
O1 Dy01 O5 132.02(15) . . ?
O3 Dy01 O5 122.32(14) . . ?
O22 Dy01 O5 76.11(15) . . ?
O11 Dy01 O5 62.17(15) . . ?
O4 Dy01 O5 151.52(15) . . ?
O9 Dy01 N4 132.78(17) . . ?
O1 Dy01 N4 72.55(17) . . ?
O3 Dy01 N4 123.42(15) . . ?
O22 Dy01 N4 76.55(16) . . ?
O11 Dy01 N4 62.27(15) . . ?
O4 Dy01 N4 61.46(15) . . ?
O5 Dy01 N4 111.25(15) . . ?
O9 Dy01 N7 72.80(16) . . ?
O1 Dy01 N7 132.87(16) . . ?
O3 Dy01 N7 61.61(15) . . ?
O22 Dy01 N7 76.43(15) . . ?
O11 Dy01 N7 122.61(15) . . ?
O4 Dy01 N7 111.35(15) . . ?
O5 Dy01 N7 61.41(15) . . ?
N4 Dy01 N7 152.98(17) . . ?
O4 Dy02 O23 84.99(17) . . ?
O4 Dy02 O2 85.38(16) . . ?
O23 Dy02 O2 72.1(2) . . ?
O4 Dy02 O21 83.54(17) . . ?
O23 Dy02 O21 142.74(19) . . ?
O2 Dy02 O21 141.53(18) . . ?
O4 Dy02 O3 63.59(14) . . ?
O23 Dy02 O3 133.01(18) . . ?
O2 Dy02 O3 71.38(17) . . ?
O21 Dy02 O3 70.68(16) . . ?
O4 Dy02 N9 124.97(16) . . ?
O23 Dy02 N9 135.92(18) . . ?
O2 Dy02 N9 78.51(19) . . ?
O21 Dy02 N9 78.09(18) . . ?
O3 Dy02 N9 61.39(16) . . ?
O4 Dy02 N3 63.47(16) . . ?
O23 Dy02 N3 67.99(19) . . ?
O2 Dy02 N3 130.55(19) . . ?
O21 Dy02 N3 75.16(18) . . ?
O3 Dy02 N3 118.85(16) . . ?
N9 Dy02 N3 150.71(18) . . ?
O4 Dy02 N10 154.53(17) . . ?
O23 Dy02 N10 76.22(18) . . ?
O2 Dy02 N10 72.67(18) . . ?
O21 Dy02 N10 121.73(19) . . ?
O3 Dy02 N10 118.64(16) . . ?
N9 Dy02 N10 63.89(18) . . ?
N3 Dy02 N10 122.39(18) . . ?
O4 Dy02 N2 124.86(17) . . ?
O23 Dy02 N2 87.7(2) . . ?
O2 Dy02 N2 142.51(19) . . ?
O21 Dy02 N2 70.57(19) . . ?
O3 Dy02 N2 138.62(18) . . ?
N9 Dy02 N2 96.73(18) . . ?
N3 Dy02 N2 63.18(18) . . ?
N10 Dy02 N2 71.98(19) . . ?
O10 Dy03 O5 86.08(17) . . ?
O10 Dy03 O16 144.21(18) . . ?
O5 Dy03 O16 82.56(16) . . ?
O10 Dy03 O6 71.15(18) . . ?
O5 Dy03 O6 86.50(16) . . ?
O16 Dy03 O6 141.20(17) . . ?
O10 Dy03 O11 131.59(17) . . ?
O5 Dy03 O11 63.75(15) . . ?
O16 Dy03 O11 71.64(16) . . ?
O6 Dy03 O11 70.13(16) . . ?
O10 Dy03 N5 135.47(18) . . ?
O5 Dy03 N5 126.40(17) . . ?
O16 Dy03 N5 76.53(18) . . ?
O6 Dy03 N5 80.53(18) . . ?
O11 Dy03 N5 62.90(17) . . ?
O10 Dy03 N1 69.55(18) . . ?
O5 Dy03 N1 62.88(17) . . ?
O16 Dy03 N1 75.07(17) . . ?
O6 Dy03 N1 130.98(17) . . ?
O11 Dy03 N1 119.38(17) . . ?
N5 Dy03 N1 148.35(18) . . ?
O10 Dy03 N8 88.81(19) . . ?
O5 Dy03 N8 124.12(18) . . ?
O16 Dy03 N8 70.33(18) . . ?
O6 Dy03 N8 142.75(17) . . ?
O11 Dy03 N8 139.18(17) . . ?
N5 Dy03 N8 94.0(2) . . ?
N1 Dy03 N8 63.31(19) . . ?
O10 Dy03 N6 76.52(19) . . ?
O5 Dy03 N6 157.20(17) . . ?
O16 Dy03 N6 120.10(18) . . ?
O6 Dy03 N6 74.09(17) . . ?
O11 Dy03 N6 118.25(18) . . ?
N5 Dy03 N6 62.8(2) . . ?
N1 Dy03 N6 122.17(19) . . ?
N8 Dy03 N6 70.78(19) . . ?
C45 O4 Dy02 118.1(4) . . ?
C45 O4 Dy01 124.0(4) . . ?
Dy02 O4 Dy01 117.93(17) . . ?
C3 O3 Dy01 128.3(4) . . ?
C3 O3 Dy02 112.3(4) . . ?
Dy01 O3 Dy02 114.50(16) . . ?
C26 O5 Dy03 118.6(4) . . ?
C26 O5 Dy01 124.8(4) . . ?
Dy03 O5 Dy01 116.64(19) . . ?
C13 N9 N14 117.9(5) . . ?
C13 N9 Dy02 123.6(4) . . ?
N14 N9 Dy02 118.5(4) . . ?
C27 O11 Dy03 113.0(4) . . ?
C27 O11 Dy01 126.7(4) . . ?
Dy03 O11 Dy01 115.72(18) . . ?
C46 N3 N11 117.2(6) . . ?
C46 N3 Dy02 124.8(5) . . ?
N11 N3 Dy02 117.6(4) . . ?
C6 N7 C25 118.8(5) . . ?
C6 N7 Dy01 121.4(4) . . ?
C25 N7 Dy01 119.6(4) . . ?
C16 N5 N12 117.0(6) . . ?
C16 N5 Dy03 125.5(5) . . ?
N12 N5 Dy03 117.4(4) . . ?
C37 N2 C42 116.7(6) . . ?
C37 N2 Dy02 123.7(5) . . ?
C42 N2 Dy02 118.4(4) . . ?
C44 N6 C18 117.6(7) . . ?
C44 N6 Dy03 116.9(5) . . ?
C18 N6 Dy03 125.3(6) . . ?
C22 N8 C23 116.9(6) . . ?
C22 N8 Dy03 125.3(5) . . ?
C23 N8 Dy03 117.1(4) . . ?
C28 N4 C9 116.9(5) . . ?
C28 N4 Dy01 121.6(4) . . ?
C9 N4 Dy01 121.4(4) . . ?
C32 N10 C14 118.2(6) . . ?
C32 N10 Dy02 124.1(5) . . ?
C14 N10 Dy02 117.2(4) . . ?
O3 C3 N14 126.1(6) . . ?
O3 C3 C6 116.1(5) . . ?
N14 C3 C6 117.7(5) . . ?
C3 N14 N9 107.7(5) . . ?
C45 N11 N3 108.7(5) . . ?
C27 N12 N5 109.2(5) . . ?
N7 C6 C12 123.2(6) . . ?
N7 C6 C3 111.8(5) . . ?
C12 C6 C3 124.9(6) . . ?
C11 C10 C9 118.8(6) . . ?
N4 C9 C10 122.8(6) . . ?
N4 C9 C45 112.6(5) . . ?
C10 C9 C45 124.4(6) . . ?
N9 C13 C14 117.3(6) . . ?
C29 C11 C10 119.3(6) . . ?
C6 C12 C24 118.7(6) . . ?
N10 C14 C30 122.5(6) . . ?
N10 C14 C13 117.5(6) . . ?
C30 C14 C13 120.0(6) . . ?
C41 C15 C22 119.4(8) . . ?
N5 C16 C44 117.0(7) . . ?
C26 N13 N1 109.2(5) . . ?
C40 C19 C18 118.3(8) . . ?
N6 C18 C19 123.6(9) . . ?
C24 C21 C25 119.6(6) . . ?
C43 N1 N13 117.4(6) . . ?
C43 N1 Dy03 124.2(5) . . ?
N13 N1 Dy03 118.3(4) . . ?
N8 C22 C15 123.7(9) . . ?
N8 C23 C34 121.3(7) . . ?
N8 C23 C43 117.3(6) . . ?
C34 C23 C43 121.4(8) . . ?
N13 C26 O5 125.4(6) . . ?
N13 C26 C25 118.9(6) . . ?
O5 C26 C25 115.7(5) . . ?
N7 C25 C21 120.4(6) . . ?
N7 C25 C26 113.5(5) . . ?
C21 C25 C26 125.7(6) . . ?
C21 C24 C12 119.2(6) . . ?
N4 C28 C29 123.9(6) . . ?
N4 C28 C27 112.7(5) . . ?
C29 C28 C27 123.3(6) . . ?
N12 C27 O11 126.1(6) . . ?
N12 C27 C28 117.6(6) . . ?
O11 C27 C28 116.2(6) . . ?
C11 C29 C28 118.2(7) . . ?
C14 C30 C33 117.4(7) . . ?
N10 C32 C31 123.2(7) . . ?
C33 C31 C32 118.4(7) . . ?
C31 C33 C30 120.3(7) . . ?
C41 C34 C23 120.2(9) . . ?
N2 C37 C36 122.2(7) . . ?
C36 C35 C38 119.1(7) . . ?
C35 C36 C37 120.6(7) . . ?
C42 C38 C35 117.8(7) . . ?
C44 C39 C40 118.0(9) . . ?
C19 C40 C39 118.5(8) . . ?
C15 C41 C34 118.5(8) . . ?
N2 C42 C38 123.6(6) . . ?
N2 C42 C46 115.9(6) . . ?
C38 C42 C46 120.4(6) . . ?
N1 C43 C23 117.9(7) . . ?
N6 C44 C39 123.9(8) . . ?
N6 C44 C16 117.5(7) . . ?
C39 C44 C16 118.5(8) . . ?
O4 C45 N11 125.0(6) . . ?
O4 C45 C9 115.9(5) . . ?
N11 C45 C9 119.1(5) . . ?
N3 C46 C42 117.1(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.082
_refine_diff_density_min         -4.005
_refine_diff_density_rms         0.230
_database_code_depnum_ccdc_archive 'CCDC 941241'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Complex_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H42 Cl Gd3 N14 O12, 4(Cl), 10(H2 O)'
_chemical_formula_sum            'C38 H62 Cl5 Gd3 N14 O22'
_chemical_formula_weight         1716.0

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'
Gd Gd -0.1653 3.9035 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   19.6915(13)
_cell_length_b                   16.9653(12)
_cell_length_c                   20.2970(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.649(4)
_cell_angle_gamma                90.00
_cell_volume                     6735.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.19

_exptl_crystal_description       Rhombohedral
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3364
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_process_details   EMPIRICAL


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17068
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5880
_reflns_number_gt                5221
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0557P)²+94.3926P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5880
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_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 0.1307(5) 0.3254(6) 0.6131(5) 0.083(4) Uani 1 1 d . . .
H1 H 0.1615 0.2858 0.6056 0.099 Uiso 1 1 calc R . .
C2 C 0.1454(8) 0.3718(10) 0.6677(7) 0.144(6) Uani 1 1 d . . .
H2 H 0.1847 0.3630 0.6968 0.173 Uiso 1 1 calc R . .
O5 O 0.0541(2) 0.1532(3) 0.2149(2) 0.0352(10) Uani 1 1 d . . .
H5A H 0.0699 0.1265 0.2487 0.053 Uiso 1 1 d R . .
H5B H 0.0867 0.1662 0.1930 0.053 Uiso 1 1 d R . .
O11 O 0.1711(3) 0.4906(4) 0.5368(4) 0.084(2) Uani 1 1 d G . .
H11A H 0.1357 0.4965 0.5566 0.126 Uiso 1 1 d G . .
H11B H 0.1716 0.4972 0.4971 0.126 Uiso 1 1 d G . .
O8 O 0.2832(6) 0.4070(8) 0.0152(4) 0.226(9) Uani 1 1 d G . .
H8A H 0.2489 0.4238 0.0359 0.339 Uiso 1 1 d G . .
H8B H 0.2861 0.3572 0.0199 0.339 Uiso 1 1 d G . .
C3 C 0.1021(7) 0.4306(10) 0.6790(7) 0.144(6) Uani 1 1 d . . .
H3 H 0.1112 0.4625 0.7162 0.173 Uiso 1 1 calc R . .
C4 C 0.0437(6) 0.4435(8) 0.6347(5) 0.104(4) Uani 1 1 d . . .
H4 H 0.0152 0.4864 0.6395 0.125 Uiso 1 1 calc R . .
C5 C 0.0293(6) 0.3892(8) 0.5824(5) 0.104(4) Uani 1 1 d . . .
C6 C -0.0300(4) 0.4013(6) 0.5333(4) 0.064(3) Uani 1 1 d . . .
H6 H -0.0655 0.4346 0.5417 0.076 Uiso 1 1 calc R . .
C7 C 0.0805(4) 0.1324(5) 0.5986(3) 0.0478(18) Uani 1 1 d . . .
H7 H 0.0373 0.1515 0.6043 0.057 Uiso 1 1 calc R . .
C8 C 0.1101(4) 0.0772(5) 0.6441(4) 0.053(2) Uani 1 1 d . . .
H8 H 0.0874 0.0596 0.6790 0.063 Uiso 1 1 calc R . .
C9 C 0.1748(4) 0.0496(5) 0.6354(4) 0.0493(19) Uani 1 1 d . . .
H9 H 0.1964 0.0130 0.6648 0.059 Uiso 1 1 calc R . .
C10 C 0.2071(3) 0.0769(4) 0.5825(3) 0.0369(15) Uani 1 1 d . . .
H10 H 0.2504 0.0589 0.5760 0.044 Uiso 1 1 calc R . .
C11 C 0.1731(3) 0.1319(4) 0.5393(3) 0.0304(13) Uani 1 1 d . . .
C12 C 0.2046(3) 0.1613(3) 0.4827(3) 0.0286(13) Uani 1 1 d . . .
H12 H 0.2481 0.1448 0.4753 0.034 Uiso 1 1 calc R . .
C13 C 0.1548(3) 0.2596(3) 0.3422(3) 0.0262(12) Uani 1 1 d . . .
C14 C 0.1772(3) 0.2919(4) 0.2807(3) 0.0288(12) Uani 1 1 d . . .
C15 C 0.2452(3) 0.3074(4) 0.2727(3) 0.0380(15) Uani 1 1 d . . .
H15 H 0.2799 0.2963 0.3065 0.046 Uiso 1 1 calc R . .
C16 C 0.2598(3) 0.3396(5) 0.2136(4) 0.0442(17) Uani 1 1 d . . .
H16 H 0.3047 0.3512 0.2074 0.053 Uiso 1 1 calc R . .
C17 C 0.2076(3) 0.3545(4) 0.1637(3) 0.0395(16) Uani 1 1 d . . .
H17 H 0.2166 0.3770 0.1238 0.047 Uiso 1 1 calc R . .
C18 C 0.1418(3) 0.3351(4) 0.1747(3) 0.0296(13) Uani 1 1 d . . .
C19 C 0.0824(3) 0.3376(4) 0.1216(3) 0.0277(13) Uani 1 1 d . . .
Cl1 Cl 0.0000 0.4238(2) 0.2500 0.0744(9) Uani 1 2 d S . .
Cl2 Cl 0.12804(19) 0.4794(3) 0.3319(2) 0.1274(14) Uani 1 1 d . . .
Cl3 Cl 0.0624(3) 0.0344(3) 0.9942(3) 0.0880(17) Uani 0.50 1 d P . .
Cl4 Cl 0.1020(4) 0.0315(3) 0.3114(3) 0.0870(16) Uani 0.50 1 d P . .
Gd1 Gd 0.0000 0.26995(2) 0.2500 0.02176(13) Uani 1 2 d S . .
Gd2 Gd 0.052968(14) 0.258952(17) 0.456102(14) 0.02539(12) Uani 1 1 d . . .
N1 N 0.0745(3) 0.3333(4) 0.5693(3) 0.0525(18) Uani 1 1 d . . .
N2 N -0.0313(3) 0.3646(4) 0.4786(3) 0.0400(14) Uani 1 1 d . . .
N3 N -0.0888(2) 0.3772(3) 0.4319(3) 0.0352(13) Uani 1 1 d . . .
N4 N 0.1102(3) 0.1596(3) 0.5473(3) 0.0358(12) Uani 1 1 d . . .
N5 N 0.1710(2) 0.2106(3) 0.4431(2) 0.0268(10) Uani 1 1 d . . .
N6 N 0.2018(3) 0.2347(3) 0.3881(3) 0.0286(11) Uani 1 1 d . . .
N7 N 0.1258(2) 0.3054(3) 0.2323(2) 0.0253(10) Uani 1 1 d . . .
O1 O 0.1165(2) 0.3789(3) 0.4478(3) 0.0439(12) Uani 1 1 d . . .
H1A H 0.1279 0.3831 0.4087 0.066 Uiso 1 1 d R . .
H1B H 0.1523 0.3778 0.4756 0.066 Uiso 1 1 d R . .
O2 O -0.0429(2) 0.2061(3) 0.5035(3) 0.0467(12) Uani 1 1 d . . .
H2A H -0.0454 0.2272 0.5411 0.070 Uiso 1 1 d R . .
H2B H -0.0379 0.1566 0.5082 0.070 Uiso 1 1 d R . .
O3 O 0.0324(2) 0.1265(3) 0.4134(2) 0.0375(10) Uani 1 1 d . . .
H3A H 0.0372 0.0940 0.4455 0.056 Uiso 1 1 d R . .
H3B H 0.0610 0.1159 0.3864 0.056 Uiso 1 1 d R . .
O4 O 0.08911(19) 0.2584(2) 0.3454(2) 0.0264(9) Uani 1 1 d . . .
O6 O 0.02936(18) 0.2971(2) 0.1335(2) 0.0273(9) Uani 1 1 d . . .
O7 O 0.1515(4) 0.1517(3) 0.1278(3) 0.085(2) Uani 1 1 d G . .
H7A H 0.1652 0.1444 0.0900 0.128 Uiso 1 1 d G . .
H7B H 0.1595 0.1106 0.1315 0.128 Uiso 1 1 d G . .
O9 O 0.2003(3) 0.6222(3) 0.3634(3) 0.114(3) Uani 1 1 d G . .
H9A H 0.1646 0.5943 0.3641 0.171 Uiso 1 1 d G . .
H9B H 0.1995 0.6445 0.3259 0.171 Uiso 1 1 d G . .
O10 O 0.0594(3) 0.8722(3) 0.3109(3) 0.087(2) Uani 1 1 d G . .
H10A H 0.0642 0.8327 0.3368 0.130 Uiso 1 1 d G . .
H10B H 0.0521 0.8563 0.2710 0.130 Uiso 1 1 d G . .


_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 N1 1.343(9) . ?
C1 C2 1.364(13) . ?
C2 C3 1.350(15) . ?
O5 Gd1 2.396(4) . ?
C3 C4 1.392(13) . ?
C4 C5 1.410(13) . ?
C5 N1 1.348(10) . ?
C5 C6 1.459(11) . ?
C6 N2 1.269(9) . ?
C7 N4 1.334(9) . ?
C7 C8 1.396(11) . ?
C8 C9 1.387(11) . ?
C9 C10 1.389(10) . ?
C10 C11 1.398(9) . ?
C11 N4 1.351(8) . ?
C11 C12 1.455(9) . ?
C12 N5 1.288(8) . ?
C13 O4 1.304(7) . ?
C13 N6 1.305(8) . ?
C13 C14 1.476(9) . ?
C14 N7 1.346(7) . ?
C14 C15 1.391(8) . ?
C15 C16 1.378(10) . ?
C16 C17 1.380(9) . ?
C17 C18 1.379(9) . ?
C18 N7 1.344(8) . ?
C18 C19 1.496(8) . ?
C19 N3 1.295(8) 2 ?
C19 O6 1.297(7) . ?
Cl1 Gd1 2.610(4) . ?
Gd1 O5 2.396(4) 2 ?
Gd1 O4 2.465(4) . ?
Gd1 O4 2.465(4) 2 ?
Gd1 O6 2.541(4) 2 ?
Gd1 O6 2.541(4) . ?
Gd1 N7 2.614(4) . ?
Gd1 N7 2.614(4) 2 ?
Gd2 O6 2.381(4) 2 ?
Gd2 O2 2.391(5) . ?
Gd2 O1 2.406(5) . ?
Gd2 O3 2.424(4) . ?
Gd2 O4 2.435(4) . ?
Gd2 N5 2.506(5) . ?
Gd2 N2 2.521(5) . ?
Gd2 N1 2.612(6) . ?
Gd2 N4 2.657(5) . ?
N2 N3 1.405(7) . ?
N3 C19 1.295(8) 2 ?
N5 N6 1.393(7) . ?
O6 Gd2 2.381(4) 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
N1 C1 C2 124.2(8) . . ?
C3 C2 C1 119.0(9) . . ?
C2 C3 C4 119.9(10) . . ?
C3 C4 C5 117.6(9) . . ?
N1 C5 C4 121.9(8) . . ?
N1 C5 C6 117.3(7) . . ?
C4 C5 C6 119.9(8) . . ?
N2 C6 C5 117.5(7) . . ?
N4 C7 C8 124.1(7) . . ?
C9 C8 C7 117.5(7) . . ?
C8 C9 C10 119.7(7) . . ?
C9 C10 C11 118.6(6) . . ?
N4 C11 C10 122.4(6) . . ?
N4 C11 C12 117.1(5) . . ?
C10 C11 C12 120.5(6) . . ?
N5 C12 C11 118.7(5) . . ?
O4 C13 N6 125.7(6) . . ?
O4 C13 C14 116.3(5) . . ?
N6 C13 C14 117.9(5) . . ?
N7 C14 C15 122.4(6) . . ?
N7 C14 C13 114.0(5) . . ?
C15 C14 C13 123.6(5) . . ?
C16 C15 C14 118.4(6) . . ?
C15 C16 C17 120.0(6) . . ?
C18 C17 C16 118.0(6) . . ?
N7 C18 C17 123.3(5) . . ?
N7 C18 C19 113.2(5) . . ?
C17 C18 C19 123.2(6) . . ?
N3 C19 O6 126.1(5) 2 . ?
N3 C19 C18 118.4(5) 2 . ?
O6 C19 C18 115.5(5) . . ?
O5 Gd1 O5 68.5(2) . 2 ?
O5 Gd1 O4 82.37(14) . . ?
O5 Gd1 O4 90.09(14) 2 . ?
O5 Gd1 O4 90.09(14) . 2 ?
O5 Gd1 O4 82.37(14) 2 2 ?
O4 Gd1 O4 170.89(19) . 2 ?
O5 Gd1 O6 125.69(14) . 2 ?
O5 Gd1 O6 73.50(15) 2 2 ?
O4 Gd1 O6 60.10(13) . 2 ?
O4 Gd1 O6 121.82(13) 2 2 ?
O5 Gd1 O6 73.50(15) . . ?
O5 Gd1 O6 125.69(14) 2 . ?
O4 Gd1 O6 121.82(13) . . ?
O4 Gd1 O6 60.10(13) 2 . ?
O6 Gd1 O6 159.13(19) 2 . ?
O5 Gd1 Cl1 145.75(11) . . ?
O5 Gd1 Cl1 145.75(11) 2 . ?
O4 Gd1 Cl1 94.56(9) . . ?
O4 Gd1 Cl1 94.56(9) 2 . ?
O6 Gd1 Cl1 79.57(9) 2 . ?
O6 Gd1 Cl1 79.57(9) . . ?
O5 Gd1 N7 71.82(15) . . ?
O5 Gd1 N7 133.79(15) 2 . ?
O4 Gd1 N7 61.74(14) . . ?
O4 Gd1 N7 120.67(14) 2 . ?
O6 Gd1 N7 114.06(13) 2 . ?
O6 Gd1 N7 60.60(13) . . ?
Cl1 Gd1 N7 76.71(11) . . ?
O5 Gd1 N7 133.79(15) . 2 ?
O5 Gd1 N7 71.82(15) 2 2 ?
O4 Gd1 N7 120.67(14) . 2 ?
O4 Gd1 N7 61.74(14) 2 2 ?
O6 Gd1 N7 60.60(13) 2 2 ?
O6 Gd1 N7 114.06(13) . 2 ?
Cl1 Gd1 N7 76.71(11) . 2 ?
N7 Gd1 N7 153.4(2) . 2 ?
O6 Gd2 O2 84.81(16) 2 . ?
O6 Gd2 O1 91.73(16) 2 . ?
O2 Gd2 O1 141.93(18) . . ?
O6 Gd2 O3 84.75(15) 2 . ?
O2 Gd2 O3 71.90(18) . . ?
O1 Gd2 O3 145.63(17) . . ?
O6 Gd2 O4 62.75(13) 2 . ?
O2 Gd2 O4 134.34(16) . . ?
O1 Gd2 O4 74.23(16) . . ?
O3 Gd2 O4 73.82(15) . . ?
O6 Gd2 N5 124.49(14) 2 . ?
O2 Gd2 N5 134.78(17) . . ?
O1 Gd2 N5 76.90(16) . . ?
O3 Gd2 N5 77.15(16) . . ?
O4 Gd2 N5 61.85(14) . . ?
O6 Gd2 N2 62.67(15) 2 . ?
O2 Gd2 N2 68.1(2) . . ?
O1 Gd2 N2 76.69(18) . . ?
O3 Gd2 N2 129.63(17) . . ?
O4 Gd2 N2 116.04(17) . . ?
N5 Gd2 N2 152.82(18) . . ?
O6 Gd2 N1 124.56(16) 2 . ?
O2 Gd2 N1 83.2(2) . . ?
O1 Gd2 N1 67.7(2) . . ?
O3 Gd2 N1 139.9(2) . . ?
O4 Gd2 N1 141.2(2) . . ?
N5 Gd2 N1 101.10(17) . . ?
N2 Gd2 N1 62.63(17) . . ?
O6 Gd2 N4 154.29(16) 2 . ?
O2 Gd2 N4 76.87(17) . . ?
O1 Gd2 N4 113.80(17) . . ?
O3 Gd2 N4 72.58(16) . . ?
O4 Gd2 N4 119.67(15) . . ?
N5 Gd2 N4 62.72(17) . . ?
N2 Gd2 N4 124.08(18) . . ?
N1 Gd2 N4 71.38(19) . . ?
C1 N1 C5 116.9(7) . . ?
C1 N1 Gd2 124.8(5) . . ?
C5 N1 Gd2 118.0(5) . . ?
C6 N2 N3 116.7(5) . . ?
C6 N2 Gd2 124.0(4) . . ?
N3 N2 Gd2 118.7(4) . . ?
C19 N3 N2 109.8(5) 2 . ?
C7 N4 C11 117.7(6) . . ?
C7 N4 Gd2 125.0(4) . . ?
C11 N4 Gd2 117.2(4) . . ?
C12 N5 N6 116.8(5) . . ?
C12 N5 Gd2 124.2(4) . . ?
N6 N5 Gd2 118.9(3) . . ?
C13 N6 N5 109.3(5) . . ?
C18 N7 C14 117.8(5) . . ?
C18 N7 Gd1 121.8(3) . . ?
C14 N7 Gd1 120.4(4) . . ?
C13 O4 Gd2 116.4(4) . . ?
C13 O4 Gd1 125.5(4) . . ?
Gd2 O4 Gd1 117.83(15) . . ?
C19 O6 Gd2 119.6(4) . 2 ?
C19 O6 Gd1 123.0(4) . . ?
Gd2 O6 Gd1 116.96(15) 2 . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.022
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.148
_database_code_depnum_ccdc_archive 'CCDC 941242'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?

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 -0.141 0.090 0.229 117 31 ' '
2 -0.141 0.410 0.729 117 31 ' '
3 0.140 0.590 0.271 117 31 ' '
4 0.141 0.910 0.771 117 31 ' '
_platon_squeeze_details          
; 
?
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H80 Dy6 N16 O28, 2(Cl), 4(H2 O)'
_chemical_formula_sum            'C64 H88 Cl2 Dy6 N16 O32'
_chemical_formula_weight         2639.37

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   13.8677(16)
_cell_length_b                   16.1876(19)
_cell_length_c                   20.268(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.230(5)
_cell_angle_gamma                90.00
_cell_volume                     4429.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2434
_cell_measurement_theta_min      5.49
_cell_measurement_theta_max      27.04

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2492
_exptl_absorpt_coefficient_mu    5.14
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_T_max  0.193
_exptl_absorpt_process_details   EMPIRICAL

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30220
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7772
_reflns_number_gt                6699
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0476P)²+45.8153P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7772
_refine_ls_number_parameters     524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002

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
C92 C 0.3547(7) 0.8359(6) 0.2891(5) 0.036(2) Uani 1 1 d U . .
H92 H 0.3793 0.7889 0.2722 0.043 Uiso 1 1 calc R . .
C81 C 0.5045(17) 0.8708(16) 0.0731(9) 0.148(9) Uani 1 1 d DU . .
H81A H 0.4460 0.8404 0.0758 0.222 Uiso 1 1 calc R . .
H81B H 0.5535 0.8334 0.0639 0.222 Uiso 1 1 calc R . .
H81C H 0.4883 0.9109 0.0374 0.222 Uiso 1 1 calc R . .
C83 C 0.2703(17) 1.2931(11) 0.2013(11) 0.140(9) Uani 1 1 d U . .
H83A H 0.2220 1.3343 0.1825 0.209 Uiso 1 1 calc R . .
H83B H 0.3090 1.2799 0.1691 0.209 Uiso 1 1 calc R . .
H83C H 0.3129 1.3139 0.2420 0.209 Uiso 1 1 calc R . .
C80 C 0.6220(11) 0.9647(10) 0.1379(7) 0.0761(17) Uani 1 1 d U . .
H80A H 0.6034 1.0079 0.1049 0.114 Uiso 1 1 calc R . .
H80B H 0.6773 0.9348 0.1287 0.114 Uiso 1 1 calc R . .
H80C H 0.6403 0.9885 0.1824 0.114 Uiso 1 1 calc R . .
Dy1 Dy 0.21085(3) 0.97935(2) 0.306145(19) 0.02358(12) Uani 1 1 d U . .
Dy2 Dy 0.38256(3) 0.93177(2) 0.481783(18) 0.02128(12) Uani 1 1 d U . .
Dy3 Dy 0.48761(3) 0.99956(3) 0.338227(19) 0.02503(12) Uani 1 1 d U . .
O29 O 0.1977(5) 1.1258(4) 0.2893(4) 0.0413(15) Uani 1 1 d U . .
O3 O 0.3444(5) 1.0196(4) 0.2536(3) 0.0308(13) Uani 1 1 d U . .
N3 N 0.0863(5) 0.8643(5) 0.3071(4) 0.0300(15) Uani 1 1 d U . .
N2 N 0.0954(6) 0.8182(5) 0.3670(4) 0.0308(16) Uani 1 1 d U . .
C36 C 0.3819(8) 1.1191(10) 0.0994(5) 0.068(4) Uani 1 1 d U . .
H36 H 0.4159 1.1634 0.0863 0.081 Uiso 1 1 calc R . .
O14 O 0.4435(5) 0.7931(4) 0.4712(3) 0.0330(13) Uani 1 1 d U . .
H14A H 0.5073 0.7932 0.4800 0.050 Uiso 1 1 d R . .
H14B H 0.4213 0.7754 0.4305 0.050 Uiso 1 1 d R . .
O7 O 0.1005(5) 0.9839(4) 0.2104(3) 0.0341(14) Uani 1 1 d U . .
C39 C 0.1169(8) 1.0810(7) 0.4173(6) 0.046(2) Uani 1 1 d U . .
H39 H 0.1804 1.1032 0.4296 0.056 Uiso 1 1 calc R . .
C41 C 0.3399(7) 1.0363(6) 0.1883(4) 0.034(2) Uani 1 1 d U . .
O5 O 0.4371(4) 0.8892(4) 0.5950(3) 0.0274(13) Uani 1 1 d U . .
O1 O 0.5332(4) 0.9545(3) 0.4537(3) 0.0233(11) Uani 1 1 d U . .
O6 O 0.2406(4) 0.8923(3) 0.4022(3) 0.0247(11) Uani 1 1 d U . .
O2 O 0.3520(4) 1.0257(3) 0.3904(3) 0.0228(11) Uani 1 1 d U . .
C51 C 0.1973(6) 0.7954(5) 0.4775(4) 0.0274(18) Uani 1 1 d U . .
O38 O 0.2680(5) 0.8550(4) 0.2628(3) 0.0337(13) Uani 1 1 d U . .
O37 O 0.4124(5) 0.8729(4) 0.3358(3) 0.0379(14) Uani 1 1 d U . .
N20 N 0.2229(8) 1.2233(6) 0.2159(5) 0.065(3) Uani 1 1 d U . .
O10 O 0.6628(5) 0.9721(5) 0.3563(3) 0.0425(16) Uani 1 1 d U . .
O11 O 0.1003(5) 1.0291(4) 0.3701(3) 0.0373(14) Uani 1 1 d U . .
C59 C -0.1116(8) 0.8494(8) 0.0760(5) 0.051(3) Uani 1 1 d U . .
H59 H -0.1607 0.8206 0.0457 0.061 Uiso 1 1 calc R . .
C61 C 0.3949(8) 1.1012(8) 0.1683(5) 0.049(3) Uani 1 1 d U . .
C62 C 0.2776(7) 0.9902(7) 0.1374(5) 0.039(2) Uani 1 1 d U . .
H62 H 0.2402 0.9472 0.1491 0.047 Uiso 1 1 calc R . .
C64 C 0.1754(6) 0.8378(5) 0.4106(4) 0.0262(17) Uani 1 1 d U . .
O15 O 0.5233(7) 0.9412(7) 0.2395(4) 0.0761(17) Uani 1 1 d U . .
C66 C 0.1415(7) 0.7331(6) 0.4960(5) 0.036(2) Uani 1 1 d U . .
H66 H 0.0863 0.7128 0.4653 0.043 Uiso 1 1 calc R . .
N1 N 0.2780(5) 0.8244(5) 0.5203(3) 0.0279(15) Uani 1 1 d U . .
C68 C 0.2509(7) 0.7323(6) 0.6058(5) 0.042(2) Uani 1 1 d U . .
H68 H 0.2695 0.7127 0.6500 0.050 Uiso 1 1 calc R . .
C69 C 0.3209(9) 1.0736(10) 0.0509(5) 0.069(4) Uani 1 1 d U . .
H69 H 0.3128 1.0866 0.0053 0.083 Uiso 1 1 calc R . .
C71 C 0.4679(8) 1.1500(8) 0.2162(5) 0.053(3) Uani 1 1 d U . .
H71 H 0.4886 1.1993 0.2004 0.064 Uiso 1 1 calc R . .
N19 N 0.5417(9) 0.9107(8) 0.1343(5) 0.0761(17) Uani 1 1 d DU . .
C77 C 0.2411(11) 1.1859(8) 0.2741(7) 0.069(4) Uani 1 1 d U . .
H77 H 0.2924 1.2071 0.3076 0.082 Uiso 1 1 calc R . .
C78 C -0.0821(8) 0.8243(7) 0.1425(5) 0.046(3) Uani 1 1 d U . .
H78 H -0.1114 0.7780 0.1567 0.055 Uiso 1 1 calc R . .
O13 O 0.2639(5) 1.0011(4) 0.5289(3) 0.0393(15) Uani 1 1 d U . .
C85 C 0.3053(7) 0.7938(6) 0.5827(4) 0.033(2) Uani 1 1 d U . .
C95 C 0.0346(7) 0.9386(6) 0.1685(4) 0.0310(19) Uani 1 1 d U . .
N4 N 0.5055(6) 1.1310(6) 0.2774(4) 0.0391(18) Uani 1 1 d U . .
C97 C -0.0682(8) 0.9166(7) 0.0555(5) 0.046(2) Uani 1 1 d U . .
H97 H -0.0869 0.9327 0.0103 0.055 Uiso 1 1 calc R . .
C100 C 0.0175(7) 0.8350(6) 0.2582(5) 0.037(2) Uani 1 1 d U . .
H100 H -0.0180 0.7897 0.2680 0.044 Uiso 1 1 calc R . .
Cl1 Cl 0.6643(2) 0.79878(17) 0.52853(19) 0.0659(9) Uani 1 1 d . . .
N15 N 0.0511(6) 1.1065(6) 0.4510(5) 0.050(2) Uani 1 1 d U . .
N7 N 0.5797(6) 1.1846(6) 0.3114(4) 0.045(2) Uani 1 1 d U . .
C6 C 0.3948(7) 0.8342(6) 0.6246(4) 0.033(2) Uani 1 1 d U . .
C7 C -0.0087(7) 0.8671(6) 0.1896(5) 0.035(2) Uani 1 1 d U . .
C8 C 0.1683(7) 0.7012(6) 0.5609(5) 0.041(2) Uani 1 1 d U . .
H8 H 0.1312 0.6591 0.5742 0.050 Uiso 1 1 calc R . .
C9 C 0.0029(7) 0.9617(7) 0.0994(5) 0.039(2) Uani 1 1 d U . .
H9 H 0.0304 1.0079 0.0835 0.047 Uiso 1 1 calc R . .
C10 C -0.0483(9) 1.0747(10) 0.4355(7) 0.072(4) Uani 1 1 d U . .
H10A H -0.0933 1.1172 0.4145 0.108 Uiso 1 1 calc R . .
H10B H -0.0655 1.0570 0.4765 0.108 Uiso 1 1 calc R . .
H10C H -0.0527 1.0287 0.4051 0.108 Uiso 1 1 calc R . .
C11 C 0.2714(8) 1.0080(8) 0.0707(5) 0.050(3) Uani 1 1 d U . .
H11 H 0.2325 0.9747 0.0376 0.060 Uiso 1 1 calc R . .
C15 C 0.0782(10) 1.1659(9) 0.5051(7) 0.075(4) Uani 1 1 d U . .
H15A H 0.1487 1.1737 0.5157 0.112 Uiso 1 1 calc R . .
H15B H 0.0580 1.1459 0.5445 0.112 Uiso 1 1 calc R . .
H15C H 0.0459 1.2175 0.4911 0.112 Uiso 1 1 calc R . .
C17 C 0.7298(8) 0.9735(8) 0.4106(6) 0.052(3) Uani 1 1 d U . .
H17 H 0.7888 0.9503 0.4051 0.062 Uiso 1 1 calc R . .
C18 C 0.1545(11) 1.1871(10) 0.1582(7) 0.083(4) Uani 1 1 d U . .
H18A H 0.1267 1.1376 0.1721 0.124 Uiso 1 1 calc R . .
H18B H 0.1892 1.1742 0.1236 0.124 Uiso 1 1 calc R . .
H18C H 0.1024 1.2257 0.1407 0.124 Uiso 1 1 calc R . .
C19 C 0.5020(11) 0.9034(10) 0.1879(6) 0.0761(17) Uani 1 1 d U . .
H19 H 0.4520 0.8644 0.1846 0.091 Uiso 1 1 calc R . .
O1W O 0.3354(14) 0.6783(8) 0.3772(8) 0.123(5) Uani 1 1 d G . .
H1WA H 0.3390 0.6318 0.3586 0.185 Uiso 1 1 d G . .
H1WB H 0.2926 0.7083 0.3512 0.185 Uiso 1 1 d G . .


_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
C92 O38 1.238(11) . ?
C92 O37 1.244(11) . ?
C81 N19 1.390(14) . ?
C83 N20 1.374(18) . ?
C80 N19 1.405(18) . ?
Dy1 O7 2.181(6) . ?
Dy1 O6 2.361(5) . ?
Dy1 O11 2.365(7) . ?
Dy1 O29 2.397(6) . ?
Dy1 O38 2.402(6) . ?
Dy1 O2 2.404(5) . ?
Dy1 O3 2.429(6) . ?
Dy1 N3 2.543(7) . ?
Dy1 Dy3 3.7574(7) . ?
Dy1 Dy2 3.8802(6) . ?
Dy2 O1 2.317(6) . ?
Dy2 O6 2.330(5) . ?
Dy2 O5 2.349(5) . ?
Dy2 O2 2.358(5) . ?
Dy2 O13 2.366(7) . ?
Dy2 O1 2.401(6) 3_676 ?
Dy2 O14 2.425(6) . ?
Dy2 N1 2.501(7) . ?
Dy2 Dy3 3.7057(6) . ?
Dy2 Dy3 3.8444(6) 3_676 ?
Dy2 Dy2 3.8644(8) 3_676 ?
Dy3 O37 2.296(7) . ?
Dy3 O3 2.331(6) . ?
Dy3 O5 2.348(6) 3_676 ?
Dy3 O15 2.364(8) . ?
Dy3 O1 2.395(5) . ?
Dy3 O2 2.397(6) . ?
Dy3 O10 2.414(7) . ?
Dy3 N4 2.500(8) . ?
Dy3 Dy2 3.8443(6) 3_676 ?
O29 C77 1.220(14) . ?
O3 C41 1.336(10) . ?
N3 C100 1.296(11) . ?
N3 N2 1.407(10) . ?
N2 C64 1.291(11) . ?
C36 C69 1.357(17) . ?
C36 C61 1.397(14) . ?
O7 C95 1.318(11) . ?
C39 O11 1.254(12) . ?
C39 N15 1.325(13) . ?
C41 C62 1.399(13) . ?
C41 C61 1.413(14) . ?
O5 C6 1.287(11) . ?
O5 Dy3 2.348(6) 3_676 ?
O1 Dy2 2.401(5) 3_676 ?
O6 C64 1.303(10) . ?
C51 N1 1.334(11) . ?
C51 C66 1.375(12) . ?
C51 C64 1.487(11) . ?
N20 C77 1.297(15) . ?
N20 C18 1.450(17) . ?
O10 C17 1.269(13) . ?
C59 C97 1.354(15) . ?
C59 C78 1.376(14) . ?
C61 C71 1.463(14) . ?
C62 C11 1.367(14) . ?
O15 C19 1.189(15) . ?
C66 C8 1.383(13) . ?
N1 C85 1.330(11) . ?
C68 C8 1.384(14) . ?
C68 C85 1.393(13) . ?
C69 C11 1.372(17) . ?
C71 N4 1.268(12) . ?
N19 C19 1.330(16) . ?
C78 C7 1.408(13) . ?
O13 C17 1.277(13) 3_676 ?
C85 C6 1.486(13) . ?
C95 C7 1.414(13) . ?
C95 C9 1.419(13) . ?
N4 N7 1.401(11) . ?
C97 C9 1.376(14) . ?
C100 C7 1.452(12) . ?
N15 C10 1.438(15) . ?
N15 C15 1.442(15) . ?
N7 C6 1.301(11) 3_676 ?
C6 N7 1.301(11) 3_676 ?
C17 O13 1.277(13) 3_676 ?

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
O38 C92 O37 126.8(9) . . ?
O7 Dy1 O6 135.1(2) . . ?
O7 Dy1 O11 93.7(2) . . ?
O6 Dy1 O11 76.4(2) . . ?
O7 Dy1 O29 79.9(2) . . ?
O6 Dy1 O29 134.5(2) . . ?
O11 Dy1 O29 72.7(2) . . ?
O7 Dy1 O38 85.8(2) . . ?
O6 Dy1 O38 78.0(2) . . ?
O11 Dy1 O38 142.7(2) . . ?
O29 Dy1 O38 142.9(2) . . ?
O7 Dy1 O2 156.0(2) . . ?
O6 Dy1 O2 68.90(18) . . ?
O11 Dy1 O2 91.7(2) . . ?
O29 Dy1 O2 79.4(2) . . ?
O38 Dy1 O2 103.8(2) . . ?
O7 Dy1 O3 92.9(2) . . ?
O6 Dy1 O3 121.0(2) . . ?
O11 Dy1 O3 143.6(2) . . ?
O29 Dy1 O3 73.3(2) . . ?
O38 Dy1 O3 73.5(2) . . ?
O2 Dy1 O3 69.46(19) . . ?
O7 Dy1 N3 72.0(2) . . ?
O6 Dy1 N3 63.1(2) . . ?
O11 Dy1 N3 73.7(2) . . ?
O29 Dy1 N3 134.1(2) . . ?
O38 Dy1 N3 70.8(2) . . ?
O2 Dy1 N3 131.8(2) . . ?
O3 Dy1 N3 142.0(2) . . ?
O7 Dy1 Dy3 129.22(17) . . ?
O6 Dy1 Dy3 86.00(14) . . ?
O11 Dy1 Dy3 129.83(16) . . ?
O29 Dy1 Dy3 88.84(16) . . ?
O38 Dy1 Dy3 74.14(15) . . ?
O2 Dy1 Dy3 38.43(14) . . ?
O3 Dy1 Dy3 36.96(13) . . ?
N3 Dy1 Dy3 136.98(17) . . ?
O7 Dy1 Dy2 169.00(16) . . ?
O6 Dy1 Dy2 33.95(13) . . ?
O11 Dy1 Dy2 84.47(16) . . ?
O29 Dy1 Dy2 109.73(17) . . ?
O38 Dy1 Dy2 89.10(14) . . ?
O2 Dy1 Dy2 35.03(13) . . ?
O3 Dy1 Dy2 94.95(13) . . ?
N3 Dy1 Dy2 97.08(16) . . ?
Dy3 Dy1 Dy2 58.024(11) . . ?
O1 Dy2 O6 122.67(19) . . ?
O1 Dy2 O5 100.33(19) . . ?
O6 Dy2 O5 128.92(19) . . ?
O1 Dy2 O2 73.44(19) . . ?
O6 Dy2 O2 70.21(19) . . ?
O5 Dy2 O2 156.3(2) . . ?
O1 Dy2 O13 140.6(2) . . ?
O6 Dy2 O13 81.6(2) . . ?
O5 Dy2 O13 81.0(2) . . ?
O2 Dy2 O13 89.7(2) . . ?
O1 Dy2 O1 70.0(2) . 3_676 ?
O6 Dy2 O1 144.63(19) . 3_676 ?
O5 Dy2 O1 71.64(19) . 3_676 ?
O2 Dy2 O1 84.88(18) . 3_676 ?
O13 Dy2 O1 73.3(2) . 3_676 ?
O1 Dy2 O14 76.9(2) . . ?
O6 Dy2 O14 86.7(2) . . ?
O5 Dy2 O14 77.0(2) . . ?
O2 Dy2 O14 122.0(2) . . ?
O13 Dy2 O14 139.8(2) . . ?
O1 Dy2 O14 128.5(2) 3_676 . ?
O1 Dy2 N1 143.8(2) . . ?
O6 Dy2 N1 64.4(2) . . ?
O5 Dy2 N1 64.6(2) . . ?
O2 Dy2 N1 132.9(2) . . ?
O13 Dy2 N1 72.4(2) . . ?
O1 Dy2 N1 127.4(2) 3_676 . ?
O14 Dy2 N1 67.9(2) . . ?
O1 Dy2 Dy3 38.89(13) . . ?
O6 Dy2 Dy3 87.66(13) . . ?
O5 Dy2 Dy3 139.21(14) . . ?
O2 Dy2 Dy3 39.17(14) . . ?
O13 Dy2 Dy3 127.67(18) . . ?
O1 Dy2 Dy3 88.33(13) 3_676 . ?
O14 Dy2 Dy3 89.81(15) . . ?
N1 Dy2 Dy3 144.24(16) . . ?
O1 Dy2 Dy3 86.23(13) . 3_676 ?
O6 Dy2 Dy3 150.93(14) . 3_676 ?
O5 Dy2 Dy3 35.07(14) . 3_676 ?
O2 Dy2 Dy3 121.31(13) . 3_676 ?
O13 Dy2 Dy3 72.41(16) . 3_676 ?
O1 Dy2 Dy3 36.65(13) 3_676 3_676 ?
O14 Dy2 Dy3 104.75(15) . 3_676 ?
N1 Dy2 Dy3 94.80(16) . 3_676 ?
Dy3 Dy2 Dy3 118.459(14) . 3_676 ?
O1 Dy2 Dy2 35.72(14) . 3_676 ?
O6 Dy2 Dy2 146.13(13) . 3_676 ?
O5 Dy2 Dy2 84.94(14) . 3_676 ?
O2 Dy2 Dy2 76.92(13) . 3_676 ?
O13 Dy2 Dy2 106.57(16) . 3_676 ?
O1 Dy2 Dy2 34.30(13) 3_676 3_676 ?
O14 Dy2 Dy2 104.49(15) . 3_676 ?
N1 Dy2 Dy2 149.47(16) . 3_676 ?
Dy3 Dy2 Dy2 60.996(13) . 3_676 ?
Dy3 Dy2 Dy2 57.462(12) 3_676 3_676 ?
O1 Dy2 Dy1 98.15(13) . . ?
O6 Dy2 Dy1 34.46(13) . . ?
O5 Dy2 Dy1 161.32(14) . . ?
O2 Dy2 Dy1 35.84(13) . . ?
O13 Dy2 Dy1 86.48(17) . . ?
O1 Dy2 Dy1 117.85(13) 3_676 . ?
O14 Dy2 Dy1 104.81(15) . . ?
N1 Dy2 Dy1 98.43(16) . . ?
Dy3 Dy2 Dy1 59.328(13) . . ?
Dy3 Dy2 Dy1 150.338(15) 3_676 . ?
Dy2 Dy2 Dy1 112.042(16) 3_676 . ?
O37 Dy3 O3 78.6(2) . . ?
O37 Dy3 O5 146.8(2) . 3_676 ?
O3 Dy3 O5 120.6(2) . 3_676 ?
O37 Dy3 O15 78.9(3) . . ?
O3 Dy3 O15 75.0(3) . . ?
O5 Dy3 O15 130.0(3) 3_676 . ?
O37 Dy3 O1 76.5(2) . . ?
O3 Dy3 O1 138.8(2) . . ?
O5 Dy3 O1 71.77(19) 3_676 . ?
O15 Dy3 O1 130.2(3) . . ?
O37 Dy3 O2 76.6(2) . . ?
O3 Dy3 O2 71.2(2) . . ?
O5 Dy3 O2 84.29(19) 3_676 . ?
O15 Dy3 O2 141.4(3) . . ?
O1 Dy3 O2 71.37(18) . . ?
O37 Dy3 O10 106.0(2) . . ?
O3 Dy3 O10 142.7(2) . . ?
O5 Dy3 O10 75.8(2) 3_676 . ?
O15 Dy3 O10 69.9(3) . . ?
O1 Dy3 O10 76.4(2) . . ?
O2 Dy3 O10 146.1(2) . . ?
O37 Dy3 N4 147.7(2) . . ?
O3 Dy3 N4 71.5(2) . . ?
O5 Dy3 N4 63.3(2) 3_676 . ?
O15 Dy3 N4 81.9(3) . . ?
O1 Dy3 N4 135.0(2) . . ?
O2 Dy3 N4 104.1(2) . . ?
O10 Dy3 N4 91.2(3) . . ?
O37 Dy3 Dy2 59.60(16) . . ?
O3 Dy3 Dy2 101.40(15) . . ?
O5 Dy3 Dy2 88.70(13) 3_676 . ?
O15 Dy3 Dy2 137.9(3) . . ?
O1 Dy3 Dy2 37.41(13) . . ?
O2 Dy3 Dy2 38.42(13) . . ?
O10 Dy3 Dy2 112.92(17) . . ?
N4 Dy3 Dy2 137.8(2) . . ?
O37 Dy3 Dy1 58.51(17) . . ?
O3 Dy3 Dy1 38.79(15) . . ?
O5 Dy3 Dy1 117.91(15) 3_676 . ?
O15 Dy3 Dy1 102.8(2) . . ?
O1 Dy3 Dy1 99.99(13) . . ?
O2 Dy3 Dy1 38.58(13) . . ?
O10 Dy3 Dy1 164.35(17) . . ?
N4 Dy3 Dy1 101.62(18) . . ?
Dy2 Dy3 Dy1 62.648(12) . . ?
O37 Dy3 Dy2 112.97(15) . 3_676 ?
O3 Dy3 Dy2 142.49(16) . 3_676 ?
O5 Dy3 Dy2 35.09(13) 3_676 3_676 ?
O15 Dy3 Dy2 140.8(2) . 3_676 ?
O1 Dy3 Dy2 36.76(13) . 3_676 ?
O2 Dy3 Dy2 76.97(13) . 3_676 ?
O10 Dy3 Dy2 70.92(16) . 3_676 ?
N4 Dy3 Dy2 98.27(18) . 3_676 ?
Dy2 Dy3 Dy2 61.540(14) . 3_676 ?
Dy1 Dy3 Dy2 115.301(14) . 3_676 ?
C77 O29 Dy1 143.0(8) . . ?
C41 O3 Dy3 126.6(6) . . ?
C41 O3 Dy1 128.3(5) . . ?
Dy3 O3 Dy1 104.3(2) . . ?
C100 N3 N2 111.7(7) . . ?
C100 N3 Dy1 130.1(6) . . ?
N2 N3 Dy1 117.9(5) . . ?
C64 N2 N3 110.7(7) . . ?
C69 C36 C61 121.8(11) . . ?
C95 O7 Dy1 142.7(6) . . ?
O11 C39 N15 125.0(11) . . ?
O3 C41 C62 120.3(9) . . ?
O3 C41 C61 121.9(9) . . ?
C62 C41 C61 117.9(8) . . ?
C6 O5 Dy3 116.9(5) . 3_676 ?
C6 O5 Dy2 125.3(5) . . ?
Dy3 O5 Dy2 109.8(2) 3_676 . ?
Dy2 O1 Dy3 103.7(2) . . ?
Dy2 O1 Dy2 110.0(2) . 3_676 ?
Dy3 O1 Dy2 106.6(2) . 3_676 ?
C64 O6 Dy2 126.6(5) . . ?
C64 O6 Dy1 121.1(5) . . ?
Dy2 O6 Dy1 111.6(2) . . ?
Dy2 O2 Dy3 102.4(2) . . ?
Dy2 O2 Dy1 109.1(2) . . ?
Dy3 O2 Dy1 103.0(2) . . ?
N1 C51 C66 121.4(8) . . ?
N1 C51 C64 113.4(7) . . ?
C66 C51 C64 125.2(8) . . ?
C92 O38 Dy1 114.9(6) . . ?
C92 O37 Dy3 131.0(6) . . ?
C77 N20 C83 125.3(14) . . ?
C77 N20 C18 120.0(11) . . ?
C83 N20 C18 114.5(13) . . ?
C17 O10 Dy3 129.7(7) . . ?
C39 O11 Dy1 128.1(7) . . ?
C97 C59 C78 119.0(10) . . ?
C36 C61 C41 119.1(10) . . ?
C36 C61 C71 117.6(10) . . ?
C41 C61 C71 123.2(8) . . ?
C11 C62 C41 120.4(10) . . ?
N2 C64 O6 126.3(8) . . ?
N2 C64 C51 118.4(7) . . ?
O6 C64 C51 115.4(7) . . ?
C19 O15 Dy3 153.1(10) . . ?
C51 C66 C8 119.2(9) . . ?
C85 N1 C51 120.1(8) . . ?
C85 N1 Dy2 119.8(6) . . ?
C51 N1 Dy2 120.0(5) . . ?
C8 C68 C85 118.0(9) . . ?
C36 C69 C11 118.6(10) . . ?
N4 C71 C61 125.8(10) . . ?
C19 N19 C81 123.3(15) . . ?
C19 N19 C80 119.0(12) . . ?
C81 N19 C80 117.6(14) . . ?
O29 C77 N20 126.7(13) . . ?
C59 C78 C7 121.7(10) . . ?
C17 O13 Dy2 129.7(7) 3_676 . ?
N1 C85 C68 121.8(8) . . ?
N1 C85 C6 113.4(8) . . ?
C68 C85 C6 124.7(8) . . ?
O7 C95 C7 122.7(8) . . ?
O7 C95 C9 120.2(8) . . ?
C7 C95 C9 117.1(8) . . ?
C71 N4 N7 114.9(8) . . ?
C71 N4 Dy3 128.6(7) . . ?
N7 N4 Dy3 115.5(5) . . ?
C59 C97 C9 122.0(9) . . ?
N3 C100 C7 125.4(9) . . ?
C39 N15 C10 121.0(10) . . ?
C39 N15 C15 120.6(10) . . ?
C10 N15 C15 118.3(10) . . ?
C6 N7 N4 110.3(8) 3_676 . ?
O5 C6 N7 125.3(9) . 3_676 ?
O5 C6 C85 116.7(7) . . ?
N7 C6 C85 117.8(8) 3_676 . ?
C78 C7 C95 119.3(9) . . ?
C78 C7 C100 117.2(9) . . ?
C95 C7 C100 123.5(8) . . ?
C66 C8 C68 119.4(9) . . ?
C97 C9 C95 120.9(9) . . ?
C62 C11 C69 122.0(11) . . ?
O10 C17 O13 135.7(11) . 3_676 ?
O15 C19 N19 127.4(16) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.029
_refine_diff_density_min         -2.381
_refine_diff_density_rms         0.210
_database_code_depnum_ccdc_archive 'CCDC 941243'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Complex_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?

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 0.138 0.093 0.771 116 33 ' '
2 0.138 0.407 0.271 116 33 ' '
3 -0.138 0.593 0.729 116 33 ' '
4 -0.138 0.907 0.229 116 33 ' '
_platon_squeeze_details          
; 
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H80 Gd6 N16 O28, 2(Cl), 4(H2 O)'
_chemical_formula_sum            'C64 H88 Cl2 Gd6 N16 O32'
_chemical_formula_weight         2607.87

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   13.942(4)
_cell_length_b                   16.159(4)
_cell_length_c                   20.385(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.577(14)
_cell_angle_gamma                90.00
_cell_volume                     4464(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.01

_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2468
_exptl_absorpt_coefficient_mu    4.539
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_T_max  0.234
_exptl_absorpt_process_details   EMPIRICAL

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31920
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.54
_reflns_number_total             8303
_reflns_number_gt                6024
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0890P)²+44.9382P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8303
_refine_ls_number_parameters     542
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1518
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_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
Gd1 Gd 0.79094(4) 0.98006(3) 0.69532(2) 0.02164(17) Uani 1 1 d . . .
Gd2 Gd 0.61854(3) 0.93105(3) 0.51884(2) 0.02046(17) Uani 1 1 d . . .
Gd3 Gd 0.51186(4) 0.99998(3) 0.66169(2) 0.02390(18) Uani 1 1 d . . .
Cl1 Cl 0.6628(2) 0.20276(19) 0.5287(2) 0.0636(11) Uani 1 1 d . . .
N2 N 0.5822(7) 0.8134(6) 0.3118(5) 0.042(3) Uani 1 1 d . . .
C4 C 0.6970(7) 0.7927(7) 0.4180(5) 0.030(2) Uani 1 1 d . . .
N8 N 0.9495(7) 1.1073(6) 0.5496(5) 0.044(3) Uani 1 1 d . . .
C6 C 0.8339(8) 0.7007(7) 0.4397(6) 0.040(3) Uani 1 1 d . . .
H6 H 0.8706 0.6583 0.4268 0.048 Uiso 1 1 calc R . .
C9 C 0.5304(9) 1.1518(9) 0.7845(6) 0.050(3) Uani 1 1 d . . .
H9 H 0.5109 1.2018 0.7999 0.060 Uiso 1 1 calc R . .
C10 C 0.7589(11) 1.1870(8) 0.7265(8) 0.059(4) Uani 1 1 d . . .
H10 H 0.7086 1.2090 0.6928 0.071 Uiso 1 1 calc R . .
C11 C 0.6761(10) 1.0739(11) 0.9500(6) 0.071(5) Uani 1 1 d . . .
H11 H 0.6842 1.0870 0.9954 0.086 Uiso 1 1 calc R . .
C12 C 0.9207(10) 1.1655(10) 0.4943(7) 0.068(4) Uani 1 1 d . . .
H12A H 0.8500 1.1667 0.4796 0.101 Uiso 1 1 calc R . .
H12B H 0.9483 1.1485 0.4575 0.101 Uiso 1 1 calc R . .
H12C H 0.9445 1.2196 0.5091 0.101 Uiso 1 1 calc R . .
C13 C 0.500(2) 0.9026(17) 0.8113(11) 0.146(12) Uani 1 1 d . . .
H13 H 0.5524 0.8656 0.8169 0.175 Uiso 1 1 calc R . .
C15 C 0.4953(15) 0.8723(14) 0.9265(10) 0.112(7) Uani 1 1 d . . .
H15A H 0.4441 0.8397 0.9381 0.168 Uiso 1 1 calc R . .
H15B H 0.5180 0.9130 0.9610 0.168 Uiso 1 1 calc R . .
H15C H 0.5493 0.8370 0.9229 0.168 Uiso 1 1 calc R . .
C16 C 0.7258(17) 1.2942(12) 0.7991(10) 0.118(8) Uani 1 1 d . . .
H16A H 0.6795 1.3107 0.7585 0.177 Uiso 1 1 calc R . .
H16B H 0.7725 1.3379 0.8138 0.177 Uiso 1 1 calc R . .
H16C H 0.6911 1.2828 0.8336 0.177 Uiso 1 1 calc R . .
O10 O 0.8044(5) 1.1278(5) 0.7122(4) 0.0374(19) Uani 1 1 d . . .
C27 C 0.6602(8) 1.0376(8) 0.8127(5) 0.034(3) Uani 1 1 d . . .
O2 O 0.6567(5) 1.0216(4) 0.7479(3) 0.0280(17) Uani 1 1 d . . .
C31 C 0.8832(8) 1.0826(7) 0.5831(6) 0.038(3) Uani 1 1 d . . .
H31 H 0.8199 1.1046 0.5706 0.046 Uiso 1 1 calc R . .
O1 O 0.9028(5) 0.9830(4) 0.7928(4) 0.0336(18) Uani 1 1 d . . .
O3 O 0.5642(5) 0.8871(4) 0.4050(3) 0.0256(16) Uani 1 1 d . . .
O8 O 0.7355(5) 0.8538(4) 0.7397(3) 0.0321(17) Uani 1 1 d . . .
O6 O 0.6473(4) 1.0282(4) 0.6097(3) 0.0200(15) Uani 1 1 d . . .
O9 O 0.5953(6) 0.8756(5) 0.6626(4) 0.0390(19) Uani 1 1 d . . .
O7 O 0.7629(5) 0.8925(4) 0.5979(3) 0.0218(15) Uani 1 1 d . . .
O5 O 0.4661(5) 0.9534(4) 0.5460(3) 0.0226(15) Uani 1 1 d . . .
C41 C 0.6136(9) 1.1188(10) 0.9017(6) 0.065(5) Uani 1 1 d . . .
H41 H 0.5780 1.1619 0.9147 0.078 Uiso 1 1 calc R . .
N5 N 0.9169(6) 0.8639(5) 0.6941(4) 0.029(2) Uani 1 1 d . . .
N4 N 0.9067(6) 0.8182(5) 0.6333(4) 0.031(2) Uani 1 1 d . . .
O13 O 0.9016(5) 1.0311(5) 0.6310(4) 0.0320(17) Uani 1 1 d . . .
C49 C 0.6015(9) 1.1016(9) 0.8326(5) 0.049(4) Uani 1 1 d . . .
C51 C 0.9695(7) 0.9371(7) 0.8336(5) 0.028(2) Uani 1 1 d . . .
C52 C 0.9863(8) 0.8346(7) 0.7431(5) 0.034(3) Uani 1 1 d . . .
H52 H 1.0221 0.7896 0.7332 0.041 Uiso 1 1 calc R . .
O11 O 0.5578(5) 0.7906(4) 0.5300(3) 0.0311(17) Uani 1 1 d . . .
H11A H 0.5933 0.7557 0.5150 0.047 Uiso 1 1 d R . .
H11B H 0.4982 0.7868 0.5073 0.047 Uiso 1 1 d R . .
C54 C 0.8053(7) 0.7949(6) 0.5232(5) 0.027(2) Uani 1 1 d . . .
C56 C 1.0016(8) 0.9585(7) 0.9021(5) 0.037(3) Uani 1 1 d . . .
H56 H 0.9741 1.0043 0.9184 0.045 Uiso 1 1 calc R . .
C59 C 1.0730(9) 0.9131(8) 0.9457(6) 0.042(3) Uani 1 1 d . . .
H59 H 1.0924 0.9288 0.9907 0.051 Uiso 1 1 calc R . .
O14 O 0.7365(5) 1.0000(5) 0.4691(4) 0.0330(18) Uani 1 1 d . . .
C62 C 0.8610(8) 0.7336(7) 0.5041(5) 0.034(3) Uani 1 1 d . . .
H62 H 0.9171 0.7141 0.5345 0.040 Uiso 1 1 calc R . .
C63 C 0.7216(8) 0.9927(7) 0.8649(5) 0.034(3) Uani 1 1 d . . .
H63 H 0.7598 0.9502 0.8537 0.041 Uiso 1 1 calc R . .
C64 C 0.6067(8) 0.8322(7) 0.3754(5) 0.033(3) Uani 1 1 d . . .
C65 C 0.6494(9) 0.8354(7) 0.7114(6) 0.036(3) Uani 1 1 d . . .
H65 H 0.6223 0.7889 0.7268 0.044 Uiso 1 1 calc R . .
C67 C 0.7305(9) 1.0252(8) 0.4094(7) 0.045(3) Uani 1 1 d . . .
H67 H 0.7892 1.0477 0.4032 0.053 Uiso 1 1 calc R . .
C70 C 1.0128(8) 0.8662(7) 0.8120(5) 0.035(3) Uani 1 1 d . . .
O4 O 0.3379(5) 0.9737(5) 0.6433(4) 0.040(2) Uani 1 1 d . . .
C73 C 0.8467(10) 1.1882(9) 0.8442(7) 0.064(4) Uani 1 1 d . . .
H73A H 0.8732 1.1373 0.8318 0.096 Uiso 1 1 calc R . .
H73B H 0.8141 1.1780 0.8800 0.096 Uiso 1 1 calc R . .
H73C H 0.8992 1.2272 0.8592 0.096 Uiso 1 1 calc R . .
N6 N 0.7764(8) 1.2218(6) 0.7863(6) 0.058(3) Uani 1 1 d . . .
C77 C 0.7275(10) 1.0086(9) 0.9307(6) 0.050(4) Uani 1 1 d . . .
H77 H 0.7666 0.9752 0.9635 0.060 Uiso 1 1 calc R . .
N3 N 0.4925(6) 1.1322(6) 0.7223(4) 0.037(2) Uani 1 1 d . . .
N1 N 0.7245(6) 0.8238(5) 0.4796(4) 0.0256(19) Uani 1 1 d . . .
O12 O 0.4770(7) 0.9367(6) 0.7584(4) 0.058(3) Uani 1 1 d U . .
C99 C 0.7509(8) 0.7320(7) 0.3942(6) 0.038(3) Uani 1 1 d . . .
H99 H 0.7324 0.7130 0.3500 0.045 Uiso 1 1 calc R . .
C100 C 1.0863(9) 0.8226(8) 0.8579(6) 0.045(3) Uani 1 1 d . . .
H100 H 1.1159 0.7769 0.8432 0.054 Uiso 1 1 calc R . .
C101 C 0.8281(7) 0.8367(6) 0.5894(5) 0.022(2) Uani 1 1 d . . .
N7 N 0.4580(11) 0.9123(8) 0.8642(6) 0.073(4) Uani 1 1 d . . .
C103 C 1.1150(9) 0.8467(8) 0.9243(6) 0.047(3) Uani 1 1 d . . .
H103 H 1.1634 0.8171 0.9543 0.056 Uiso 1 1 calc R . .
C104 C 0.373(2) 0.9656(17) 0.8596(14) 0.172(14) Uani 1 1 d . . .
H10A H 0.3510 0.9854 0.8141 0.258 Uiso 1 1 calc R . .
H10B H 0.3911 1.0117 0.8896 0.258 Uiso 1 1 calc R . .
H10C H 0.3210 0.9350 0.8719 0.258 Uiso 1 1 calc R . .
C105 C 1.0472(9) 1.0761(10) 0.5647(9) 0.069(5) Uani 1 1 d . . .
H10D H 1.0528 1.0317 0.5966 0.104 Uiso 1 1 calc R . .
H10E H 1.0923 1.1195 0.5835 0.104 Uiso 1 1 calc R . .
H10F H 1.0628 1.0560 0.5241 0.104 Uiso 1 1 calc R . .
O2A O 0.6656(13) 0.6726(7) 0.6237(7) 0.121(5) Uani 1 1 d G . .
H2AA H 0.6240 0.6678 0.6480 0.182 Uiso 1 1 d G . .
H2AB H 0.6876 0.7218 0.6264 0.182 Uiso 1 1 d G . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.220(7) . ?
Gd1 O7 2.394(6) . ?
Gd1 O13 2.394(7) . ?
Gd1 O10 2.412(7) . ?
Gd1 O8 2.430(7) . ?
Gd1 O6 2.454(6) . ?
Gd1 O2 2.459(7) . ?
Gd1 N5 2.574(9) . ?
Gd1 Gd3 3.8028(13) . ?
Gd1 Gd2 3.9099(12) . ?
Gd2 O5 2.347(6) . ?
Gd2 O7 2.348(6) . ?
Gd2 O3 2.375(6) . ?
Gd2 O6 2.388(6) . ?
Gd2 O14 2.399(7) . ?
Gd2 O5 2.428(6) 3_676 ?
Gd2 O11 2.451(7) . ?
Gd2 N1 2.525(8) . ?
Gd2 Gd3 3.7370(11) . ?
Gd2 Gd3 3.8665(12) 3_676 ?
Gd2 Gd2 3.9100(13) 3_676 ?
Gd3 O9 2.319(8) . ?
Gd3 O12 2.371(8) . ?
Gd3 O2 2.371(7) . ?
Gd3 O3 2.372(6) 3_676 ?
Gd3 O4 2.404(8) . ?
Gd3 O5 2.415(6) . ?
Gd3 O6 2.417(6) . ?
Gd3 N3 2.513(9) . ?
Gd3 Gd2 3.8664(12) 3_676 ?
N2 C64 1.298(13) . ?
N2 N3 1.415(12) 3_676 ?
C4 N1 1.323(12) . ?
C4 C99 1.390(14) . ?
C4 C64 1.495(14) . ?
N8 C31 1.333(15) . ?
N8 C105 1.417(16) . ?
N8 C12 1.450(16) . ?
C6 C62 1.385(15) . ?
C6 C99 1.396(15) . ?
C9 N3 1.293(14) . ?
C9 C49 1.465(17) . ?
C10 O10 1.221(15) . ?
C10 N6 1.312(17) . ?
C11 C41 1.360(19) . ?
C11 C77 1.384(19) . ?
C13 O12 1.18(3) . ?
C13 N7 1.35(2) . ?
C15 N7 1.41(2) . ?
C16 N6 1.421(19) . ?
C27 O2 1.336(12) . ?
C27 C63 1.401(15) . ?
C27 C49 1.436(16) . ?
C31 O13 1.263(14) . ?
O1 C51 1.321(12) . ?
O3 C64 1.291(12) . ?
O3 Gd3 2.372(6) 3_676 ?
O8 C65 1.240(13) . ?
O9 C65 1.275(13) . ?
O7 C101 1.320(11) . ?
O5 Gd2 2.428(6) 3_676 ?
C41 C49 1.405(16) . ?
N5 C52 1.306(13) . ?
N5 N4 1.422(11) . ?
N4 C101 1.277(12) . ?
C51 C56 1.405(14) . ?
C51 C70 1.413(15) . ?
C52 C70 1.458(15) . ?
C54 N1 1.344(12) . ?
C54 C62 1.370(14) . ?
C54 C101 1.477(13) . ?
C56 C59 1.379(16) . ?
C59 C103 1.343(17) . ?
O14 C67 1.268(15) . ?
C63 C77 1.349(16) . ?
C67 O4 1.257(15) 3_676 ?
C70 C100 1.403(15) . ?
O4 C67 1.257(15) 3_676 ?
C73 N6 1.451(17) . ?
N3 N2 1.415(12) 3_676 ?
C100 C103 1.374(16) . ?
N7 C104 1.45(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
O1 Gd1 O7 134.3(2) . . ?
O1 Gd1 O13 94.3(3) . . ?
O7 Gd1 O13 75.5(2) . . ?
O1 Gd1 O10 80.6(3) . . ?
O7 Gd1 O10 134.0(2) . . ?
O13 Gd1 O10 72.5(3) . . ?
O1 Gd1 O8 84.4(3) . . ?
O7 Gd1 O8 79.0(2) . . ?
O13 Gd1 O8 142.7(2) . . ?
O10 Gd1 O8 143.0(3) . . ?
O1 Gd1 O6 156.2(2) . . ?
O7 Gd1 O6 69.5(2) . . ?
O13 Gd1 O6 91.4(2) . . ?
O10 Gd1 O6 79.1(2) . . ?
O8 Gd1 O6 104.7(2) . . ?
O1 Gd1 O2 92.9(3) . . ?
O7 Gd1 O2 122.0(2) . . ?
O13 Gd1 O2 143.1(2) . . ?
O10 Gd1 O2 73.1(3) . . ?
O8 Gd1 O2 74.1(2) . . ?
O6 Gd1 O2 69.3(2) . . ?
O1 Gd1 N5 71.7(3) . . ?
O7 Gd1 N5 62.6(2) . . ?
O13 Gd1 N5 73.6(3) . . ?
O10 Gd1 N5 133.8(3) . . ?
O8 Gd1 N5 70.7(3) . . ?
O6 Gd1 N5 132.0(2) . . ?
O2 Gd1 N5 142.6(3) . . ?
O1 Gd1 Gd3 129.3(2) . . ?
O7 Gd1 Gd3 86.53(15) . . ?
O13 Gd1 Gd3 129.49(18) . . ?
O10 Gd1 Gd3 89.09(18) . . ?
O8 Gd1 Gd3 74.74(17) . . ?
O6 Gd1 Gd3 38.32(15) . . ?
O2 Gd1 Gd3 37.25(15) . . ?
N5 Gd1 Gd3 137.00(19) . . ?
O1 Gd1 Gd2 168.21(18) . . ?
O7 Gd1 Gd2 34.08(15) . . ?
O13 Gd1 Gd2 84.36(18) . . ?
O10 Gd1 Gd2 110.02(18) . . ?
O8 Gd1 Gd2 89.54(16) . . ?
O6 Gd1 Gd2 35.57(15) . . ?
O2 Gd1 Gd2 95.16(15) . . ?
N5 Gd1 Gd2 96.73(18) . . ?
Gd3 Gd1 Gd2 57.943(18) . . ?
O5 Gd2 O7 123.8(2) . . ?
O5 Gd2 O3 100.2(2) . . ?
O7 Gd2 O3 128.1(2) . . ?
O5 Gd2 O6 73.3(2) . . ?
O7 Gd2 O6 71.4(2) . . ?
O3 Gd2 O6 155.7(2) . . ?
O5 Gd2 O14 141.0(2) . . ?
O7 Gd2 O14 81.4(2) . . ?
O3 Gd2 O14 79.6(3) . . ?
O6 Gd2 O14 90.9(2) . . ?
O5 Gd2 O5 70.0(3) . 3_676 ?
O7 Gd2 O5 143.7(2) . 3_676 ?
O3 Gd2 O5 72.3(2) . 3_676 ?
O6 Gd2 O5 83.6(2) . 3_676 ?
O14 Gd2 O5 72.9(2) . 3_676 ?
O5 Gd2 O11 76.6(2) . . ?
O7 Gd2 O11 87.1(2) . . ?
O3 Gd2 O11 77.1(2) . . ?
O6 Gd2 O11 122.4(2) . . ?
O14 Gd2 O11 139.0(2) . . ?
O5 Gd2 O11 128.9(2) 3_676 . ?
O5 Gd2 N1 144.1(2) . . ?
O7 Gd2 N1 64.2(2) . . ?
O3 Gd2 N1 64.0(2) . . ?
O6 Gd2 N1 133.8(2) . . ?
O14 Gd2 N1 71.0(3) . . ?
O5 Gd2 N1 126.9(2) 3_676 . ?
O11 Gd2 N1 68.6(3) . . ?
O5 Gd2 Gd3 38.94(15) . . ?
O7 Gd2 Gd3 88.72(15) . . ?
O3 Gd2 Gd3 139.19(15) . . ?
O6 Gd2 Gd3 39.22(16) . . ?
O14 Gd2 Gd3 128.95(19) . . ?
O5 Gd2 Gd3 87.91(15) 3_676 . ?
O11 Gd2 Gd3 89.67(17) . . ?
N1 Gd2 Gd3 145.13(19) . . ?
O5 Gd2 Gd3 86.02(15) . 3_676 ?
O7 Gd2 Gd3 149.96(15) . 3_676 ?
O3 Gd2 Gd3 35.45(16) . 3_676 ?
O6 Gd2 Gd3 120.29(15) . 3_676 ?
O14 Gd2 Gd3 71.32(18) . 3_676 ?
O5 Gd2 Gd3 36.90(15) 3_676 3_676 ?
O11 Gd2 Gd3 105.06(16) . 3_676 ?
N1 Gd2 Gd3 94.34(18) . 3_676 ?
Gd3 Gd2 Gd3 118.13(2) . 3_676 ?
O5 Gd2 Gd1 98.46(15) . . ?
O7 Gd2 Gd1 34.83(15) . . ?
O3 Gd2 Gd1 161.06(15) . . ?
O6 Gd2 Gd1 36.72(14) . . ?
O14 Gd2 Gd1 87.74(19) . . ?
O5 Gd2 Gd1 117.41(15) 3_676 . ?
O11 Gd2 Gd1 104.66(16) . . ?
N1 Gd2 Gd1 98.70(18) . . ?
Gd3 Gd2 Gd1 59.59(2) . . ?
Gd3 Gd2 Gd1 150.18(2) 3_676 . ?
O5 Gd2 Gd2 35.70(16) . 3_676 ?
O7 Gd2 Gd2 146.58(15) . 3_676 ?
O3 Gd2 Gd2 85.29(15) . 3_676 ?
O6 Gd2 Gd2 76.02(15) . 3_676 ?
O14 Gd2 Gd2 106.50(17) . 3_676 ?
O5 Gd2 Gd2 34.34(15) 3_676 3_676 ?
O11 Gd2 Gd2 104.56(17) . 3_676 ?
N1 Gd2 Gd2 149.21(18) . 3_676 ?
Gd3 Gd2 Gd2 60.69(2) . 3_676 ?
Gd3 Gd2 Gd2 57.440(17) 3_676 3_676 ?
Gd1 Gd2 Gd2 111.97(2) . 3_676 ?
O9 Gd3 O12 79.6(3) . . ?
O9 Gd3 O2 77.5(2) . . ?
O12 Gd3 O2 75.7(3) . . ?
O9 Gd3 O3 145.8(2) . 3_676 ?
O12 Gd3 O3 131.1(3) . 3_676 ?
O2 Gd3 O3 120.0(2) . 3_676 ?
O9 Gd3 O4 109.5(3) . . ?
O12 Gd3 O4 69.9(3) . . ?
O2 Gd3 O4 142.6(2) . . ?
O3 Gd3 O4 75.4(2) 3_676 . ?
O9 Gd3 O5 75.8(2) . . ?
O12 Gd3 O5 128.2(3) . . ?
O2 Gd3 O5 138.9(2) . . ?
O3 Gd3 O5 72.6(2) 3_676 . ?
O4 Gd3 O5 76.5(2) . . ?
O9 Gd3 O6 74.0(3) . . ?
O12 Gd3 O6 141.3(3) . . ?
O2 Gd3 O6 71.4(2) . . ?
O3 Gd3 O6 83.9(2) 3_676 . ?
O4 Gd3 O6 146.0(2) . . ?
O5 Gd3 O6 71.6(2) . . ?
O9 Gd3 N3 147.5(3) . . ?
O12 Gd3 N3 83.8(3) . . ?
O2 Gd3 N3 71.4(2) . . ?
O3 Gd3 N3 62.8(2) 3_676 . ?
O4 Gd3 N3 90.3(3) . . ?
O5 Gd3 N3 135.3(2) . . ?
O6 Gd3 N3 103.9(3) . . ?
O9 Gd3 Gd2 57.17(19) . . ?
O12 Gd3 Gd2 135.8(3) . . ?
O2 Gd3 Gd2 101.31(17) . . ?
O3 Gd3 Gd2 89.39(15) 3_676 . ?
O4 Gd3 Gd2 113.41(19) . . ?
O5 Gd3 Gd2 37.65(15) . . ?
O6 Gd3 Gd2 38.66(15) . . ?
N3 Gd3 Gd2 138.1(2) . . ?
O9 Gd3 Gd1 55.63(19) . . ?
O12 Gd3 Gd1 102.4(2) . . ?
O2 Gd3 Gd1 38.89(17) . . ?
O3 Gd3 Gd1 118.00(16) 3_676 . ?
O4 Gd3 Gd1 164.9(2) . . ?
O5 Gd3 Gd1 100.04(15) . . ?
O6 Gd3 Gd1 39.02(14) . . ?
N3 Gd3 Gd1 101.9(2) . . ?
Gd2 Gd3 Gd1 62.466(19) . . ?
O9 Gd3 Gd2 112.36(17) . 3_676 ?
O12 Gd3 Gd2 140.7(2) . 3_676 ?
O2 Gd3 Gd2 142.31(17) . 3_676 ?
O3 Gd3 Gd2 35.50(15) 3_676 3_676 ?
O4 Gd3 Gd2 70.76(18) . 3_676 ?
O5 Gd3 Gd2 37.13(15) . 3_676 ?
O6 Gd3 Gd2 76.66(14) . 3_676 ?
N3 Gd3 Gd2 98.16(19) . 3_676 ?
Gd2 Gd3 Gd2 61.87(2) . 3_676 ?
Gd1 Gd3 Gd2 115.38(2) . 3_676 ?
C64 N2 N3 109.6(9) . 3_676 ?
N1 C4 C99 122.6(9) . . ?
N1 C4 C64 114.0(9) . . ?
C99 C4 C64 123.3(9) . . ?
C31 N8 C105 122.0(11) . . ?
C31 N8 C12 119.6(11) . . ?
C105 N8 C12 118.5(11) . . ?
C62 C6 C99 119.4(10) . . ?
N3 C9 C49 125.2(11) . . ?
O10 C10 N6 124.3(13) . . ?
C41 C11 C77 119.1(11) . . ?
O12 C13 N7 127(3) . . ?
C10 O10 Gd1 141.5(8) . . ?
O2 C27 C63 121.7(10) . . ?
O2 C27 C49 121.8(10) . . ?
C63 C27 C49 116.5(10) . . ?
C27 O2 Gd3 126.1(6) . . ?
C27 O2 Gd1 129.0(6) . . ?
Gd3 O2 Gd1 103.9(2) . . ?
O13 C31 N8 123.6(11) . . ?
C51 O1 Gd1 142.7(6) . . ?
C64 O3 Gd3 116.9(6) . 3_676 ?
C64 O3 Gd2 125.9(6) . . ?
Gd3 O3 Gd2 109.1(3) 3_676 . ?
C65 O8 Gd1 112.7(7) . . ?
Gd2 O6 Gd3 102.1(2) . . ?
Gd2 O6 Gd1 107.7(2) . . ?
Gd3 O6 Gd1 102.7(2) . . ?
C65 O9 Gd3 130.7(7) . . ?
C101 O7 Gd2 126.6(5) . . ?
C101 O7 Gd1 121.9(5) . . ?
Gd2 O7 Gd1 111.1(2) . . ?
Gd2 O5 Gd3 103.4(2) . . ?
Gd2 O5 Gd2 110.0(3) . 3_676 ?
Gd3 O5 Gd2 106.0(2) . 3_676 ?
C11 C41 C49 121.7(12) . . ?
C52 N5 N4 112.5(8) . . ?
C52 N5 Gd1 130.0(7) . . ?
N4 N5 Gd1 117.3(6) . . ?
C101 N4 N5 112.4(8) . . ?
C31 O13 Gd1 127.6(7) . . ?
C41 C49 C27 118.8(11) . . ?
C41 C49 C9 117.8(11) . . ?
C27 C49 C9 123.4(10) . . ?
O1 C51 C56 120.1(10) . . ?
O1 C51 C70 123.3(9) . . ?
C56 C51 C70 116.7(9) . . ?
N5 C52 C70 125.8(10) . . ?
N1 C54 C62 120.5(9) . . ?
N1 C54 C101 114.3(9) . . ?
C62 C54 C101 125.1(9) . . ?
C59 C56 C51 121.5(11) . . ?
C103 C59 C56 121.3(11) . . ?
C67 O14 Gd2 131.2(8) . . ?
C54 C62 C6 119.9(10) . . ?
C77 C63 C27 122.6(12) . . ?
O3 C64 N2 125.9(10) . . ?
O3 C64 C4 116.0(9) . . ?
N2 C64 C4 117.9(9) . . ?
O8 C65 O9 124.9(10) . . ?
O4 C67 O14 133.6(12) 3_676 . ?
C100 C70 C51 119.8(10) . . ?
C100 C70 C52 116.5(10) . . ?
C51 C70 C52 123.6(9) . . ?
C67 O4 Gd3 131.8(8) 3_676 . ?
C10 N6 C16 122.0(13) . . ?
C10 N6 C73 122.6(11) . . ?
C16 N6 C73 115.3(12) . . ?
C63 C77 C11 120.9(12) . . ?
C9 N3 N2 114.3(9) . 3_676 ?
C9 N3 Gd3 128.6(8) . . ?
N2 N3 Gd3 116.1(6) 3_676 . ?
C4 N1 C54 120.4(9) . . ?
C4 N1 Gd2 120.0(6) . . ?
C54 N1 Gd2 119.4(6) . . ?
C13 O12 Gd3 153.0(14) . . ?
C4 C99 C6 117.1(10) . . ?
C103 C100 C70 120.9(12) . . ?
N4 C101 O7 125.0(8) . . ?
N4 C101 C54 119.8(9) . . ?
O7 C101 C54 115.2(8) . . ?
C13 N7 C15 122(2) . . ?
C13 N7 C104 121(2) . . ?
C15 N7 C104 117.0(16) . . ?
C59 C103 C100 119.8(11) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.54
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.276
_database_code_depnum_ccdc_archive 'CCDC 941244'
