# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_DyPcTCNPP
_database_code_depnum_ccdc_archive 'CCDC 951454'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H46 Cl18 Dy N16'
_chemical_formula_weight         2103.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

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                   41.811(2)
_cell_length_b                   16.9262(5)
_cell_length_c                   27.4218(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.425(7)
_cell_angle_gamma                90.00
_cell_volume                     16902.8(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    8388
_cell_measurement_theta_min      3.0807
_cell_measurement_theta_max      63.9459

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8368
_exptl_absorpt_coefficient_mu    10.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24694
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         63.00
_reflns_number_total             13535
_reflns_number_gt                11596
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1764P)²+218.4831P] 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         13535
_refine_ls_number_parameters     1042
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0913
_refine_ls_wR_factor_ref         0.2608
_refine_ls_wR_factor_gt          0.2508
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_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 0.369644(11) 0.67665(2) 0.605834(17) 0.01461(18) Uani 1 1 d . . .
N1 N 0.32910(16) 0.5611(4) 0.5842(3) 0.0195(13) Uani 1 1 d . . .
N2 N 0.29374(17) 0.5693(4) 0.4837(3) 0.0230(14) Uani 1 1 d . . .
N3 N 0.30858(17) 0.7006(4) 0.5237(3) 0.0192(13) Uani 1 1 d . . .
N4 N 0.29994(18) 0.8411(4) 0.5298(3) 0.0213(14) Uani 1 1 d . . .
N5 N 0.33907(17) 0.7887(4) 0.6231(3) 0.0193(13) Uani 1 1 d . . .
N6 N 0.36494(18) 0.7784(4) 0.7236(3) 0.0227(14) Uani 1 1 d . . .
N7 N 0.35877(17) 0.6475(4) 0.6841(3) 0.0214(14) Uani 1 1 d . . .
N8 N 0.34847(17) 0.5064(4) 0.6762(3) 0.0218(14) Uani 1 1 d . . .
N9 N 0.42286(16) 0.7443(4) 0.6798(3) 0.0162(13) Uani 1 1 d . . .
N10 N 0.38485(16) 0.7804(4) 0.5592(3) 0.0172(13) Uani 1 1 d . . .
N11 N 0.37965(16) 0.6127(4) 0.5354(2) 0.0153(12) Uani 1 1 d . . .
N12 N 0.41612(16) 0.5770(3) 0.6557(3) 0.0151(12) Uani 1 1 d . . .
N13 N 0.3009(3) 0.7762(5) 0.1864(4) 0.050(2) Uani 1 1 d . . .
N14 N 0.4360(4) 0.1093(6) 0.5150(5) 0.068(3) Uani 1 1 d . . .
N15 N 0.5517(2) 0.5730(5) 1.0323(3) 0.043(2) Uani 1 1 d . . .
N16 N 0.4725(2) 1.2618(4) 0.6864(4) 0.042(2) Uani 1 1 d . . .
Cl1 Cl 0.46834(10) 0.7606(3) 0.92870(15) 0.0794(10) Uani 1 1 d D . .
Cl2 Cl 0.52874(15) 0.7803(4) 1.0392(2) 0.144(3) Uani 1 1 d D . .
Cl3 Cl 0.52807(16) 0.8602(5) 0.9472(4) 0.185(4) Uani 1 1 d D . .
Cl4 Cl 0.45128(9) 0.3524(2) 0.84442(15) 0.0709(9) Uani 1 1 d D . .
Cl5 Cl 0.40121(8) 0.3151(3) 0.72936(14) 0.0823(13) Uani 1 1 d D . .
Cl6 Cl 0.44171(12) 0.19137(18) 0.80625(19) 0.0777(10) Uani 1 1 d D . .
Cl7 Cl 0.3891(2) 0.0936(3) 0.3681(2) 0.158(3) Uani 1 1 d D . .
Cl8 Cl 0.38505(12) -0.0752(2) 0.36032(15) 0.0759(10) Uani 1 1 d D . .
Cl9 Cl 0.4558(3) -0.0033(6) 0.4005(6) 0.319(9) Uani 1 1 d D . .
Cl10 Cl 0.28855(15) 0.2475(4) 0.30440(18) 0.1180(18) Uani 1 1 d D . .
Cl11 Cl 0.33165(11) 0.2757(3) 0.42328(14) 0.0820(10) Uani 1 1 d D . .
Cl12 Cl 0.28621(16) 0.3989(3) 0.3519(2) 0.1131(16) Uani 1 1 d D . .
Cl13 Cl 0.26314(15) 0.4583(3) 0.2063(2) 0.0996(13) Uani 1 1 d D . .
Cl14 Cl 0.21384(11) 0.5266(3) 0.23934(19) 0.0894(12) Uani 1 1 d D . .
Cl15 Cl 0.28527(11) 0.5918(2) 0.28112(18) 0.0906(12) Uani 1 1 d D . .
Cl16 Cl 0.16253(11) 0.4110(2) 0.48082(17) 0.0886(12) Uani 1 1 d D . .
Cl17 Cl 0.23624(9) 0.4438(3) 0.56753(18) 0.0865(12) Uani 1 1 d D . .
Cl18 Cl 0.17453(13) 0.4687(3) 0.58631(18) 0.1138(19) Uani 1 1 d D . .
C1 C 0.33482(19) 0.5017(4) 0.6216(3) 0.0196(16) Uani 1 1 d . . .
C2 C 0.3196(2) 0.4263(5) 0.5902(4) 0.0243(17) Uani 1 1 d . . .
C3 C 0.3179(2) 0.3514(5) 0.6089(4) 0.0286(19) Uani 1 1 d . . .
H3 H 0.3267 0.3404 0.6466 0.034 Uiso 1 1 calc R . .
C4 C 0.3020(2) 0.2931(5) 0.5674(4) 0.037(2) Uani 1 1 d . . .
H4 H 0.3010 0.2413 0.5779 0.045 Uiso 1 1 calc R . .
C5 C 0.2875(3) 0.3109(5) 0.5106(4) 0.034(2) Uani 1 1 d . . .
H5 H 0.2774 0.2709 0.4840 0.041 Uiso 1 1 calc R . .
C6 C 0.2882(2) 0.3881(5) 0.4933(4) 0.0299(19) Uani 1 1 d . . .
H6 H 0.2777 0.4010 0.4556 0.036 Uiso 1 1 calc R . .
C7 C 0.3051(2) 0.4447(5) 0.5348(4) 0.0245(17) Uani 1 1 d . . .
C8 C 0.30999(19) 0.5308(4) 0.5321(3) 0.0192(16) Uani 1 1 d . . .
C9 C 0.2916(2) 0.6476(5) 0.4809(3) 0.0195(16) Uani 1 1 d . . .
C10 C 0.2677(2) 0.6884(5) 0.4283(4) 0.0234(17) Uani 1 1 d . . .
C11 C 0.2471(2) 0.6622(6) 0.3741(3) 0.0255(18) Uani 1 1 d . . .
H11 H 0.2467 0.6091 0.3650 0.031 Uiso 1 1 calc R . .
C12 C 0.2272(2) 0.7175(6) 0.3341(4) 0.035(2) Uani 1 1 d . . .
H12 H 0.2139 0.7017 0.2968 0.042 Uiso 1 1 calc R . .
C13 C 0.2261(2) 0.7955(6) 0.3472(4) 0.034(2) Uani 1 1 d . . .
H13 H 0.2117 0.8307 0.3187 0.040 Uiso 1 1 calc R . .
C14 C 0.2462(2) 0.8233(5) 0.4021(4) 0.0277(19) Uani 1 1 d . . .
H14 H 0.2452 0.8758 0.4114 0.033 Uiso 1 1 calc R . .
C15 C 0.2681(2) 0.7673(5) 0.4425(3) 0.0233(17) Uani 1 1 d . . .
C16 C 0.29402(19) 0.7738(4) 0.5026(3) 0.0172(15) Uani 1 1 d . . .
C17 C 0.3192(2) 0.8459(5) 0.5853(4) 0.0221(17) Uani 1 1 d . . .
C18 C 0.3200(2) 0.9192(5) 0.6150(3) 0.0228(17) Uani 1 1 d . . .
C19 C 0.3033(2) 0.9919(5) 0.5960(4) 0.0299(19) Uani 1 1 d . . .
H19 H 0.2886 1.0024 0.5581 0.036 Uiso 1 1 calc R . .
C20 C 0.3097(3) 1.0479(6) 0.6364(4) 0.040(2) Uani 1 1 d . . .
H20 H 0.2992 1.0977 0.6255 0.048 Uiso 1 1 calc R . .
C21 C 0.3317(3) 1.0309(5) 0.6937(4) 0.041(2) Uani 1 1 d . . .
H21 H 0.3359 1.0702 0.7199 0.049 Uiso 1 1 calc R . .
C22 C 0.3471(3) 0.9580(6) 0.7117(4) 0.037(2) Uani 1 1 d . . .
H22 H 0.3611 0.9468 0.7497 0.045 Uiso 1 1 calc R . .
C23 C 0.3411(2) 0.9009(5) 0.6717(3) 0.0252(17) Uani 1 1 d . . .
C24 C 0.3505(2) 0.8175(4) 0.6749(3) 0.0196(16) Uani 1 1 d . . .
C25 C 0.3663(2) 0.7000(5) 0.7258(3) 0.0229(17) Uani 1 1 d . . .
C26 C 0.3735(2) 0.6574(5) 0.7774(3) 0.0248(17) Uani 1 1 d . . .
C27 C 0.3842(3) 0.6820(6) 0.8310(4) 0.034(2) Uani 1 1 d . . .
H27 H 0.3882 0.7352 0.8407 0.040 Uiso 1 1 calc R . .
C28 C 0.3889(3) 0.6245(7) 0.8704(4) 0.039(2) Uani 1 1 d . . .
H28 H 0.3965 0.6393 0.9071 0.047 Uiso 1 1 calc R . .
C29 C 0.3824(3) 0.5448(7) 0.8554(4) 0.040(2) Uani 1 1 d . . .
H29 H 0.3858 0.5074 0.8824 0.048 Uiso 1 1 calc R . .
C30 C 0.3712(2) 0.5209(5) 0.8016(4) 0.0293(19) Uani 1 1 d . . .
H30 H 0.3663 0.4680 0.7914 0.035 Uiso 1 1 calc R . .
C31 C 0.3672(2) 0.5786(5) 0.7624(4) 0.0256(18) Uani 1 1 d . . .
C32 C 0.35797(19) 0.5735(4) 0.7041(3) 0.0200(16) Uani 1 1 d . . .
C33 C 0.36498(19) 0.6397(5) 0.4812(3) 0.0172(15) Uani 1 1 d . . .
C34 C 0.3560(2) 0.5735(5) 0.4434(3) 0.0207(16) Uani 1 1 d . . .
H34 H 0.3444 0.5757 0.4045 0.025 Uiso 1 1 calc R . .
C35 C 0.3676(2) 0.5084(5) 0.4750(3) 0.0212(16) Uani 1 1 d . . .
H35 H 0.3659 0.4570 0.4620 0.025 Uiso 1 1 calc R . .
C36 C 0.3830(2) 0.5317(4) 0.5325(3) 0.0184(15) Uani 1 1 d . . .
C37 C 0.4025(2) 0.4823(4) 0.5789(3) 0.0193(16) Uani 1 1 d . . .
C38 C 0.4186(2) 0.5037(4) 0.6356(3) 0.0194(16) Uani 1 1 d . . .
C39 C 0.4425(2) 0.4534(4) 0.6810(3) 0.0216(17) Uani 1 1 d . . .
H39 H 0.4482 0.4011 0.6782 0.026 Uiso 1 1 calc R . .
C40 C 0.4552(2) 0.4956(5) 0.7283(3) 0.0218(16) Uani 1 1 d . . .
H40 H 0.4713 0.4780 0.7644 0.026 Uiso 1 1 calc R . .
C41 C 0.43924(19) 0.5737(4) 0.7126(3) 0.0156(15) Uani 1 1 d . . .
C42 C 0.44972(19) 0.6382(5) 0.7497(3) 0.0190(16) Uani 1 1 d . . .
C43 C 0.44220(19) 0.7178(5) 0.7342(3) 0.0188(16) Uani 1 1 d . . .
C44 C 0.4561(2) 0.7854(5) 0.7721(3) 0.0233(17) Uani 1 1 d . . .
H44 H 0.4688 0.7837 0.8110 0.028 Uiso 1 1 calc R . .
C45 C 0.4471(2) 0.8500(5) 0.7403(3) 0.0235(17) Uani 1 1 d . . .
H45 H 0.4528 0.9018 0.7529 0.028 Uiso 1 1 calc R . .
C46 C 0.4270(2) 0.8249(4) 0.6826(3) 0.0199(17) Uani 1 1 d . . .
C47 C 0.4152(2) 0.8761(4) 0.6364(3) 0.0197(16) Uani 1 1 d . . .
C48 C 0.3968(2) 0.8549(5) 0.5798(3) 0.0209(16) Uani 1 1 d . . .
C49 C 0.3906(2) 0.9070(5) 0.5345(4) 0.0268(18) Uani 1 1 d . . .
H49 H 0.3960 0.9607 0.5375 0.032 Uiso 1 1 calc R . .
C50 C 0.3759(2) 0.8646(5) 0.4879(3) 0.0238(17) Uani 1 1 d . . .
H50 H 0.3689 0.8829 0.4521 0.029 Uiso 1 1 calc R . .
C51 C 0.37290(19) 0.7850(4) 0.5033(3) 0.0177(15) Uani 1 1 d . . .
C52 C 0.36198(19) 0.7194(4) 0.4658(3) 0.0140(14) Uani 1 1 d . . .
C53 C 0.40951(15) 0.4000(2) 0.5663(3) 0.0214(16) Uani 1 1 d G . .
C54 C 0.43622(18) 0.3888(3) 0.5508(3) 0.050(3) Uani 1 1 d G . .
H54 H 0.4496 0.4316 0.5491 0.060 Uiso 1 1 calc R . .
C55 C 0.44295(19) 0.3134(3) 0.5377(3) 0.054(3) Uani 1 1 d G . .
H55 H 0.4608 0.3059 0.5273 0.065 Uiso 1 1 calc R . .
C56 C 0.42297(18) 0.2494(2) 0.5401(3) 0.035(2) Uani 1 1 d G . .
C57 C 0.39626(17) 0.2607(3) 0.5557(3) 0.044(3) Uani 1 1 d G . .
H57 H 0.3829 0.2178 0.5573 0.053 Uiso 1 1 calc R . .
C58 C 0.38953(15) 0.3360(3) 0.5687(3) 0.037(2) Uani 1 1 d G . .
H58 H 0.3717 0.3435 0.5791 0.044 Uiso 1 1 calc R . .
C59 C 0.4298(4) 0.1711(6) 0.5258(5) 0.052(3) Uani 1 1 d . . .
C60 C 0.47412(11) 0.6199(3) 0.81135(14) 0.0175(15) Uani 1 1 d G . .
C61 C 0.46105(10) 0.5703(3) 0.83802(18) 0.0219(16) Uani 1 1 d G . .
H61 H 0.4382 0.5463 0.8176 0.026 Uiso 1 1 calc R . .
C62 C 0.48209(13) 0.5566(3) 0.89522(18) 0.0276(18) Uani 1 1 d G . .
H62 H 0.4733 0.5234 0.9131 0.033 Uiso 1 1 calc R . .
C63 C 0.51620(12) 0.5926(3) 0.92575(14) 0.0234(17) Uani 1 1 d G . .
C64 C 0.52928(10) 0.6422(3) 0.89908(17) 0.0249(17) Uani 1 1 d G . .
H64 H 0.5521 0.6663 0.9195 0.030 Uiso 1 1 calc R . .
C65 C 0.50824(12) 0.6559(3) 0.84187(18) 0.0209(16) Uani 1 1 d G . .
H65 H 0.5170 0.6891 0.8240 0.025 Uiso 1 1 calc R . .
C66 C 0.5365(2) 0.5817(5) 0.9854(4) 0.031(2) Uani 1 1 d . . .
C67 C 0.42817(14) 0.9606(2) 0.6499(3) 0.0204(16) Uani 1 1 d G . .
C68 C 0.46281(13) 0.9800(3) 0.6582(3) 0.042(3) Uani 1 1 d G . .
H68 H 0.4779 0.9409 0.6568 0.051 Uiso 1 1 calc R . .
C69 C 0.47482(12) 1.0579(3) 0.6686(3) 0.048(3) Uani 1 1 d G . .
H69 H 0.4980 1.0709 0.6742 0.057 Uiso 1 1 calc R . .
C70 C 0.45219(15) 1.1165(2) 0.6706(3) 0.0265(18) Uani 1 1 d G . .
C71 C 0.41756(15) 1.0971(3) 0.6623(3) 0.043(2) Uani 1 1 d G . .
H71 H 0.4024 1.1363 0.6637 0.052 Uiso 1 1 calc R . .
C72 C 0.40555(12) 1.0192(3) 0.6519(3) 0.041(2) Uani 1 1 d G . .
H72 H 0.3824 1.0062 0.6464 0.049 Uiso 1 1 calc R . .
C73 C 0.4642(2) 1.1984(5) 0.6802(4) 0.0302(19) Uani 1 1 d . . .
C74 C 0.35065(13) 0.7376(3) 0.40563(14) 0.0187(15) Uani 1 1 d G . .
C75 C 0.31932(13) 0.7824(3) 0.37341(19) 0.0229(17) Uani 1 1 d G . .
H75 H 0.3062 0.8037 0.3896 0.028 Uiso 1 1 calc R . .
C76 C 0.30758(12) 0.7953(3) 0.31705(18) 0.0272(18) Uani 1 1 d G . .
H76 H 0.2866 0.8252 0.2955 0.033 Uiso 1 1 calc R . .
C77 C 0.32717(15) 0.7634(3) 0.29290(15) 0.0293(19) Uani 1 1 d G . .
C78 C 0.35849(14) 0.7187(3) 0.3251(2) 0.0295(19) Uani 1 1 d G . .
H78 H 0.3716 0.6974 0.3090 0.035 Uiso 1 1 calc R . .
C79 C 0.37023(11) 0.7058(3) 0.38148(19) 0.0224(16) Uani 1 1 d G . .
H79 H 0.3912 0.6759 0.4030 0.027 Uiso 1 1 calc R . .
C80 C 0.3126(3) 0.7705(5) 0.2335(4) 0.035(2) Uani 1 1 d . . .
C1S C 0.4998(3) 0.8313(7) 0.9760(4) 0.108(8) Uani 1 1 d D . .
H1S H 0.4873 0.8764 0.9818 0.129 Uiso 1 1 calc R . .
C2S C 0.4435(2) 0.2906(4) 0.7881(3) 0.046(3) Uani 1 1 d D . .
H2S H 0.4633 0.2972 0.7792 0.055 Uiso 1 1 calc R . .
C3S C 0.4133(3) 0.0051(5) 0.3996(6) 0.102(6) Uani 1 1 d D . .
H3S H 0.4176 0.0021 0.4380 0.122 Uiso 1 1 calc R . .
C4S C 0.2891(3) 0.2944(6) 0.3623(3) 0.085(5) Uani 1 1 d D . .
H4S H 0.2687 0.2755 0.3672 0.102 Uiso 1 1 calc R . .
C5S C 0.2481(3) 0.5487(6) 0.2213(5) 0.087(5) Uani 1 1 d D . .
H5S H 0.2387 0.5847 0.1892 0.105 Uiso 1 1 calc R . .
C6S C 0.1901(2) 0.4748(6) 0.5373(3) 0.057(3) Uani 1 1 d D . .
H6S H 0.1878 0.5292 0.5237 0.069 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N11 2.422(6) . ?
Dy1 N12 2.425(6) . ?
Dy1 N10 2.435(6) . ?
Dy1 N9 2.437(6) . ?
Dy1 N7 2.452(7) . ?
Dy1 N5 2.459(6) . ?
Dy1 N1 2.462(6) . ?
Dy1 N3 2.471(6) . ?
N1 C8 1.350(10) . ?
N1 C1 1.370(10) . ?
N2 C8 1.326(10) . ?
N2 C9 1.328(11) . ?
N3 C9 1.366(10) . ?
N3 C16 1.376(10) . ?
N4 C16 1.317(11) . ?
N4 C17 1.330(11) . ?
N5 C24 1.348(10) . ?
N5 C17 1.362(10) . ?
N6 C25 1.328(11) . ?
N6 C24 1.339(11) . ?
N7 C25 1.359(11) . ?
N7 C32 1.375(10) . ?
N8 C1 1.318(11) . ?
N8 C32 1.318(11) . ?
N9 C46 1.372(10) . ?
N9 C43 1.377(10) . ?
N10 C51 1.360(10) . ?
N10 C48 1.371(11) . ?
N11 C33 1.378(10) . ?
N11 C36 1.385(10) . ?
N12 C41 1.374(10) . ?
N12 C38 1.382(10) . ?
N13 C80 1.140(12) . ?
N14 C59 1.150(14) . ?
N15 C66 1.130(12) . ?
N16 C73 1.115(12) . ?
Cl1 C1S 1.780(10) . ?
Cl2 C1S 1.777(9) . ?
Cl3 C1S 1.781(9) . ?
Cl4 C2S 1.758(8) . ?
Cl5 C2S 1.760(7) . ?
Cl6 C2S 1.763(8) . ?
Cl7 C3S 1.776(9) . ?
Cl8 C3S 1.776(9) . ?
Cl9 C3S 1.770(9) . ?
Cl10 C4S 1.764(9) . ?
Cl11 C4S 1.772(9) . ?
Cl12 C4S 1.786(9) . ?
Cl13 C5S 1.778(9) . ?
Cl14 C5S 1.770(9) . ?
Cl15 C5S 1.770(9) . ?
Cl16 C6S 1.771(8) . ?
Cl17 C6S 1.763(7) . ?
Cl18 C6S 1.763(8) . ?
C1 C2 1.495(11) . ?
C2 C7 1.367(12) . ?
C2 C3 1.381(12) . ?
C3 C4 1.404(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.478(11) . ?
C9 C10 1.463(11) . ?
C10 C11 1.375(12) . ?
C10 C15 1.388(12) . ?
C11 C12 1.370(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.374(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.399(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.402(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.465(11) . ?
C17 C18 1.473(12) . ?
C18 C19 1.383(12) . ?
C18 C23 1.394(12) . ?
C19 C20 1.380(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.406(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.458(11) . ?
C25 C26 1.480(12) . ?
C26 C27 1.375(13) . ?
C26 C31 1.381(13) . ?
C27 C28 1.394(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.396(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.402(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.450(12) . ?
C33 C52 1.401(11) . ?
C33 C34 1.447(11) . ?
C34 C35 1.337(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.434(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.402(11) . ?
C37 C38 1.403(11) . ?
C37 C53 1.498(8) . ?
C38 C39 1.434(11) . ?
C39 C40 1.341(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.449(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.407(11) . ?
C42 C43 1.402(12) . ?
C42 C60 1.515(8) . ?
C43 C44 1.460(11) . ?
C44 C45 1.333(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.443(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.409(11) . ?
C47 C48 1.399(11) . ?
C47 C67 1.510(8) . ?
C48 C49 1.440(12) . ?
C49 C50 1.325(12) . ?
C49 H49 0.9300 . ?
C50 C51 1.436(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.427(11) . ?
C52 C74 1.507(8) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C54 H54 0.9300 . ?
C55 C56 1.3900 . ?
C55 H55 0.9300 . ?
C56 C57 1.3900 . ?
C56 C59 1.450(10) . ?
C57 C58 1.3900 . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 C62 1.3900 . ?
C61 H61 0.9300 . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 C64 1.3900 . ?
C63 C66 1.438(9) . ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C68 H68 0.9300 . ?
C69 C70 1.3900 . ?
C69 H69 0.9300 . ?
C70 C71 1.3900 . ?
C70 C73 1.454(10) . ?
C71 C72 1.3900 . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C74 C75 1.3900 . ?
C74 C79 1.3900 . ?
C75 C76 1.3900 . ?
C75 H75 0.9300 . ?
C76 C77 1.3900 . ?
C76 H76 0.9300 . ?
C77 C78 1.3900 . ?
C77 C80 1.436(10) . ?
C78 C79 1.3900 . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C1S H1S 0.9800 . ?
C2S H2S 0.9800 . ?
C3S H3S 0.9800 . ?
C4S H4S 0.9800 . ?
C5S H5S 0.9800 . ?
C6S H6S 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Dy1 N12 74.6(2) . . ?
N11 Dy1 N10 73.2(2) . . ?
N12 Dy1 N10 117.0(2) . . ?
N11 Dy1 N9 115.4(2) . . ?
N12 Dy1 N9 72.9(2) . . ?
N10 Dy1 N9 74.4(2) . . ?
N11 Dy1 N7 141.9(2) . . ?
N12 Dy1 N7 78.9(2) . . ?
N10 Dy1 N7 144.5(2) . . ?
N9 Dy1 N7 81.5(2) . . ?
N11 Dy1 N5 143.8(2) . . ?
N12 Dy1 N5 140.9(2) . . ?
N10 Dy1 N5 80.7(2) . . ?
N9 Dy1 N5 80.0(2) . . ?
N7 Dy1 N5 69.5(2) . . ?
N11 Dy1 N1 79.7(2) . . ?
N12 Dy1 N1 81.3(2) . . ?
N10 Dy1 N1 140.7(2) . . ?
N9 Dy1 N1 144.3(2) . . ?
N7 Dy1 N1 69.5(2) . . ?
N5 Dy1 N1 107.3(2) . . ?
N11 Dy1 N3 81.5(2) . . ?
N12 Dy1 N3 144.2(2) . . ?
N10 Dy1 N3 79.7(2) . . ?
N9 Dy1 N3 142.5(2) . . ?
N7 Dy1 N3 106.2(2) . . ?
N5 Dy1 N3 69.3(2) . . ?
N1 Dy1 N3 68.3(2) . . ?
C8 N1 C1 107.9(6) . . ?
C8 N1 Dy1 122.4(5) . . ?
C1 N1 Dy1 123.8(5) . . ?
C8 N2 C9 122.4(7) . . ?
C9 N3 C16 107.1(6) . . ?
C9 N3 Dy1 122.9(5) . . ?
C16 N3 Dy1 125.2(5) . . ?
C16 N4 C17 122.9(7) . . ?
C24 N5 C17 108.2(6) . . ?
C24 N5 Dy1 122.2(5) . . ?
C17 N5 Dy1 125.7(5) . . ?
C25 N6 C24 121.8(7) . . ?
C25 N7 C32 107.4(7) . . ?
C25 N7 Dy1 122.7(5) . . ?
C32 N7 Dy1 125.8(5) . . ?
C1 N8 C32 123.4(7) . . ?
C46 N9 C43 105.7(6) . . ?
C46 N9 Dy1 123.5(5) . . ?
C43 N9 Dy1 124.0(5) . . ?
C51 N10 C48 105.8(6) . . ?
C51 N10 Dy1 125.9(5) . . ?
C48 N10 Dy1 125.6(5) . . ?
C33 N11 C36 105.7(6) . . ?
C33 N11 Dy1 123.5(5) . . ?
C36 N11 Dy1 123.4(5) . . ?
C41 N12 C38 105.6(6) . . ?
C41 N12 Dy1 126.2(5) . . ?
C38 N12 Dy1 126.5(5) . . ?
N8 C1 N1 128.7(7) . . ?
N8 C1 C2 122.0(7) . . ?
N1 C1 C2 109.2(7) . . ?
C7 C2 C3 123.1(8) . . ?
C7 C2 C1 106.0(7) . . ?
C3 C2 C1 130.9(8) . . ?
C2 C3 C4 115.8(9) . . ?
C2 C3 H3 122.1 . . ?
C4 C3 H3 122.1 . . ?
C5 C4 C3 121.6(8) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 120.7(8) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 117.2(8) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C2 C7 C6 121.5(8) . . ?
C2 C7 C8 106.5(7) . . ?
C6 C7 C8 131.9(8) . . ?
N2 C8 N1 128.2(7) . . ?
N2 C8 C7 121.3(7) . . ?
N1 C8 C7 110.2(7) . . ?
N2 C9 N3 127.9(7) . . ?
N2 C9 C10 121.5(7) . . ?
N3 C9 C10 110.5(7) . . ?
C11 C10 C15 121.9(8) . . ?
C11 C10 C9 132.4(8) . . ?
C15 C10 C9 105.6(7) . . ?
C12 C11 C10 117.2(9) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C11 C12 C13 122.1(8) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 121.8(8) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 115.8(8) . . ?
C13 C14 H14 122.1 . . ?
C15 C14 H14 122.1 . . ?
C10 C15 C14 121.1(8) . . ?
C10 C15 C16 106.7(7) . . ?
C14 C15 C16 132.1(8) . . ?
N4 C16 N3 128.2(7) . . ?
N4 C16 C15 122.2(7) . . ?
N3 C16 C15 109.5(7) . . ?
N4 C17 N5 128.8(7) . . ?
N4 C17 C18 121.3(7) . . ?
N5 C17 C18 109.9(7) . . ?
C19 C18 C23 122.8(8) . . ?
C19 C18 C17 132.1(8) . . ?
C23 C18 C17 105.0(7) . . ?
C20 C19 C18 116.6(8) . . ?
C20 C19 H19 121.7 . . ?
C18 C19 H19 121.7 . . ?
C19 C20 C21 121.2(8) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 121.4(8) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 118.2(9) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C22 C23 C18 119.7(8) . . ?
C22 C23 C24 133.5(8) . . ?
C18 C23 C24 106.6(7) . . ?
N6 C24 N5 128.8(7) . . ?
N6 C24 C23 120.9(7) . . ?
N5 C24 C23 110.0(7) . . ?
N6 C25 N7 128.9(8) . . ?
N6 C25 C26 121.1(8) . . ?
N7 C25 C26 109.8(7) . . ?
C27 C26 C31 121.7(8) . . ?
C27 C26 C25 132.8(9) . . ?
C31 C26 C25 105.5(7) . . ?
C26 C27 C28 117.7(9) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
C29 C28 C27 120.9(9) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 121.0(9) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 117.9(9) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
C26 C31 C30 120.7(8) . . ?
C26 C31 C32 107.1(7) . . ?
C30 C31 C32 132.2(8) . . ?
N8 C32 N7 127.8(7) . . ?
N8 C32 C31 122.2(7) . . ?
N7 C32 C31 109.9(7) . . ?
N11 C33 C52 124.9(7) . . ?
N11 C33 C34 109.7(7) . . ?
C52 C33 C34 125.2(7) . . ?
C35 C34 C33 106.8(7) . . ?
C35 C34 H34 126.6 . . ?
C33 C34 H34 126.6 . . ?
C34 C35 C36 108.1(7) . . ?
C34 C35 H35 126.0 . . ?
C36 C35 H35 126.0 . . ?
N11 C36 C37 124.6(7) . . ?
N11 C36 C35 109.4(6) . . ?
C37 C36 C35 125.5(7) . . ?
C36 C37 C38 126.8(7) . . ?
C36 C37 C53 115.9(7) . . ?
C38 C37 C53 117.0(6) . . ?
N12 C38 C37 125.8(7) . . ?
N12 C38 C39 110.1(7) . . ?
C37 C38 C39 123.9(7) . . ?
C40 C39 C38 107.4(7) . . ?
C40 C39 H39 126.3 . . ?
C38 C39 H39 126.3 . . ?
C39 C40 C41 107.0(7) . . ?
C39 C40 H40 126.5 . . ?
C41 C40 H40 126.5 . . ?
N12 C41 C42 125.8(7) . . ?
N12 C41 C40 109.8(6) . . ?
C42 C41 C40 123.9(7) . . ?
C43 C42 C41 125.6(7) . . ?
C43 C42 C60 117.5(6) . . ?
C41 C42 C60 116.7(6) . . ?
N9 C43 C42 124.5(7) . . ?
N9 C43 C44 109.5(7) . . ?
C42 C43 C44 125.9(7) . . ?
C45 C44 C43 106.9(7) . . ?
C45 C44 H44 126.5 . . ?
C43 C44 H44 126.5 . . ?
C44 C45 C46 107.5(7) . . ?
C44 C45 H45 126.3 . . ?
C46 C45 H45 126.3 . . ?
N9 C46 C47 125.6(7) . . ?
N9 C46 C45 110.2(7) . . ?
C47 C46 C45 124.1(7) . . ?
C48 C47 C46 126.7(7) . . ?
C48 C47 C67 116.8(7) . . ?
C46 C47 C67 116.0(7) . . ?
N10 C48 C47 125.8(7) . . ?
N10 C48 C49 109.4(7) . . ?
C47 C48 C49 124.5(7) . . ?
C50 C49 C48 107.6(7) . . ?
C50 C49 H49 126.2 . . ?
C48 C49 H49 126.2 . . ?
C49 C50 C51 106.9(7) . . ?
C49 C50 H50 126.5 . . ?
C51 C50 H50 126.5 . . ?
N10 C51 C52 125.4(7) . . ?
N10 C51 C50 110.3(7) . . ?
C52 C51 C50 124.1(7) . . ?
C33 C52 C51 125.5(7) . . ?
C33 C52 C74 117.5(6) . . ?
C51 C52 C74 116.6(6) . . ?
C54 C53 C58 120.0 . . ?
C54 C53 C37 118.5(4) . . ?
C58 C53 C37 121.5(4) . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 C59 119.8(7) . . ?
C57 C56 C59 120.2(7) . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C53 C58 H58 120.0 . . ?
N14 C59 C56 178.6(17) . . ?
C61 C60 C65 120.0 . . ?
C61 C60 C42 119.1(4) . . ?
C65 C60 C42 120.8(4) . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 C66 120.8(5) . . ?
C62 C63 C66 119.1(5) . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?
C60 C65 H65 120.0 . . ?
N15 C66 C63 178.4(10) . . ?
C68 C67 C72 120.0 . . ?
C68 C67 C47 119.0(4) . . ?
C72 C67 C47 121.0(4) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 C73 120.3(5) . . ?
C71 C70 C73 119.7(5) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
N16 C73 C70 178.0(11) . . ?
C75 C74 C79 120.0 . . ?
C75 C74 C52 119.9(4) . . ?
C79 C74 C52 120.0(4) . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 C80 119.1(5) . . ?
C78 C77 C80 120.6(5) . . ?
C77 C78 C79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 C74 120.0 . . ?
C78 C79 H79 120.0 . . ?
C74 C79 H79 120.0 . . ?
N13 C80 C77 179.8(13) . . ?
Cl2 C1S Cl1 106.8(6) . . ?
Cl2 C1S Cl3 106.5(6) . . ?
Cl1 C1S Cl3 106.0(7) . . ?
Cl2 C1S H1S 112.4 . . ?
Cl1 C1S H1S 112.4 . . ?
Cl3 C1S H1S 112.4 . . ?
Cl4 C2S Cl5 109.5(5) . . ?
Cl4 C2S Cl6 109.5(5) . . ?
Cl5 C2S Cl6 108.7(5) . . ?
Cl4 C2S H2S 109.7 . . ?
Cl5 C2S H2S 109.7 . . ?
Cl6 C2S H2S 109.7 . . ?
Cl9 C3S Cl7 113.7(8) . . ?
Cl9 C3S Cl8 108.2(6) . . ?
Cl7 C3S Cl8 107.5(6) . . ?
Cl9 C3S H3S 109.1 . . ?
Cl7 C3S H3S 109.1 . . ?
Cl8 C3S H3S 109.1 . . ?
Cl10 C4S Cl11 109.5(6) . . ?
Cl10 C4S Cl12 109.4(6) . . ?
Cl11 C4S Cl12 106.6(6) . . ?
Cl10 C4S H4S 110.4 . . ?
Cl11 C4S H4S 110.4 . . ?
Cl12 C4S H4S 110.4 . . ?
Cl15 C5S Cl14 106.9(6) . . ?
Cl15 C5S Cl13 108.6(6) . . ?
Cl14 C5S Cl13 108.0(6) . . ?
Cl15 C5S H5S 111.0 . . ?
Cl14 C5S H5S 111.0 . . ?
Cl13 C5S H5S 111.0 . . ?
Cl18 C6S Cl17 110.6(5) . . ?
Cl18 C6S Cl16 107.8(5) . . ?
Cl17 C6S Cl16 108.8(5) . . ?
Cl18 C6S H6S 109.9 . . ?
Cl17 C6S H6S 109.9 . . ?
Cl16 C6S H6S 109.9 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        63.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         6.186
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.211
####################################################################### 
# 
# 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_DyPcTPP
_database_code_depnum_ccdc_archive 'CCDC 951455'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H47 Cl9 Dy N12'
_chemical_formula_weight         1645.84

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'
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           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   12.7919(3)
_cell_length_b                   13.0670(3)
_cell_length_c                   20.6488(6)
_cell_angle_alpha                81.461(2)
_cell_angle_beta                 87.235(2)
_cell_angle_gamma                89.539(2)
_cell_volume                     3409.25(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.05(10)
_cell_measurement_reflns_used    10169
_cell_measurement_theta_min      2.9901
_cell_measurement_theta_max      29.1490

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.05(10)
_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, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21395
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11959
_reflns_number_gt                10176
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0740P)²+14.4958P] 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         11959
_refine_ls_number_parameters     910
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1464
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_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 0.73698(2) 0.77243(2) 0.726239(13) 0.01735(10) Uani 1 1 d . . .
N1 N 0.5922(4) 0.7072(3) 0.7996(2) 0.0187(10) Uani 1 1 d . . .
N2 N 0.7135(4) 0.8930(4) 0.8045(2) 0.0191(10) Uani 1 1 d . . .
N3 N 0.9039(4) 0.7830(4) 0.7748(2) 0.0192(10) Uani 1 1 d . . .
N4 N 0.7820(4) 0.5965(4) 0.7697(2) 0.0203(10) Uani 1 1 d . . .
N5 N 0.8592(4) 0.7429(4) 0.6352(2) 0.0212(10) Uani 1 1 d . . .
N6 N 0.9677(4) 0.8964(4) 0.6223(2) 0.0229(11) Uani 1 1 d . . .
N7 N 0.7919(4) 0.9372(4) 0.6602(2) 0.0209(10) Uani 1 1 d . . .
N8 N 0.6392(4) 1.0448(4) 0.6727(2) 0.0251(11) Uani 1 1 d . . .
N9 N 0.5867(4) 0.8666(4) 0.6754(2) 0.0212(10) Uani 1 1 d . . .
N10 N 0.4731(4) 0.7247(4) 0.6620(2) 0.0241(11) Uani 1 1 d . . .
N11 N 0.6538(4) 0.6724(4) 0.6504(2) 0.0214(10) Uani 1 1 d . . .
N12 N 0.8020(4) 0.5759(4) 0.6126(2) 0.0227(11) Uani 1 1 d . . .
Cl1 Cl 0.73379(19) 0.81145(17) 0.97085(10) 0.0562(5) Uani 1 1 d D . .
Cl2 Cl 0.6736(3) 0.6066(2) 0.95731(13) 0.0899(10) Uani 1 1 d D . .
Cl3 Cl 0.8915(3) 0.6723(3) 0.94186(16) 0.1139(13) Uani 1 1 d D . .
Cl4 Cl 0.5551(2) 0.8688(3) 0.50598(11) 0.0816(8) Uani 1 1 d D . .
Cl5 Cl 0.7496(3) 0.9813(2) 0.49762(11) 0.1027(13) Uani 1 1 d D . .
Cl6 Cl 0.74850(19) 0.76741(17) 0.48120(10) 0.0564(5) Uani 1 1 d D . .
Cl7 Cl 0.2929(4) 0.6941(5) 0.0434(3) 0.189(3) Uani 1 1 d D . .
Cl8 Cl 0.0948(3) 0.5967(4) 0.0462(2) 0.1472(19) Uani 1 1 d D . .
Cl9 Cl 0.1510(3) 0.7482(3) -0.05973(17) 0.1172(13) Uani 1 1 d D . .
C1 C 0.5496(4) 0.6111(4) 0.8029(3) 0.0205(12) Uani 1 1 d . . .
C2 C 0.4404(5) 0.6127(5) 0.8237(3) 0.0294(14) Uani 1 1 d . . .
H2 H 0.3938 0.5577 0.8273 0.035 Uiso 1 1 calc R . .
C3 C 0.4187(5) 0.7079(5) 0.8367(3) 0.0294(14) Uani 1 1 d . . .
H3 H 0.3546 0.7313 0.8520 0.035 Uiso 1 1 calc R . .
C4 C 0.5136(4) 0.7678(4) 0.8224(3) 0.0211(12) Uani 1 1 d . . .
C5 C 0.5257(4) 0.8688(4) 0.8358(3) 0.0195(12) Uani 1 1 d . . .
C6 C 0.6183(4) 0.9260(4) 0.8269(3) 0.0201(12) Uani 1 1 d . . .
C7 C 0.6304(5) 1.0271(5) 0.8456(3) 0.0239(13) Uani 1 1 d . . .
H7 H 0.5772 1.0675 0.8609 0.029 Uiso 1 1 calc R . .
C8 C 0.7316(5) 1.0524(5) 0.8369(3) 0.0253(13) Uani 1 1 d . . .
H8 H 0.7621 1.1133 0.8450 0.030 Uiso 1 1 calc R . .
C9 C 0.7844(5) 0.9673(4) 0.8126(3) 0.0212(12) Uani 1 1 d . . .
C10 C 0.8929(5) 0.9582(4) 0.8059(3) 0.0215(12) Uani 1 1 d . . .
C11 C 0.9476(4) 0.8714(4) 0.7895(3) 0.0212(12) Uani 1 1 d . . .
C12 C 1.0597(5) 0.8591(5) 0.7920(3) 0.0273(14) Uani 1 1 d . . .
H12 H 1.1072 0.9090 0.7997 0.033 Uiso 1 1 calc R . .
C13 C 1.0828(5) 0.7628(5) 0.7814(3) 0.0251(13) Uani 1 1 d . . .
H13 H 1.1490 0.7330 0.7800 0.030 Uiso 1 1 calc R . .
C14 C 0.9838(4) 0.7138(4) 0.7725(3) 0.0219(12) Uani 1 1 d . . .
C15 C 0.9740(5) 0.6087(5) 0.7689(3) 0.0225(12) Uani 1 1 d . . .
C16 C 0.8803(4) 0.5541(4) 0.7688(3) 0.0201(12) Uani 1 1 d . . .
C17 C 0.8730(5) 0.4438(5) 0.7751(3) 0.0286(14) Uani 1 1 d . . .
H17 H 0.9288 0.3978 0.7744 0.034 Uiso 1 1 calc R . .
C18 C 0.7715(5) 0.4188(5) 0.7821(3) 0.0269(14) Uani 1 1 d . . .
H18 H 0.7435 0.3525 0.7875 0.032 Uiso 1 1 calc R . .
C19 C 0.7135(4) 0.5146(4) 0.7799(3) 0.0197(12) Uani 1 1 d . . .
C20 C 0.6057(4) 0.5208(4) 0.7937(3) 0.0213(12) Uani 1 1 d . . .
C21 C 0.4353(5) 0.9149(5) 0.8704(3) 0.0222(12) Uani 1 1 d . . .
C22 C 0.4383(5) 0.9170(6) 0.9372(3) 0.0354(16) Uani 1 1 d . . .
H22 H 0.4964 0.8908 0.9595 0.042 Uiso 1 1 calc R . .
C23 C 0.3563(6) 0.9573(6) 0.9707(3) 0.0432(19) Uani 1 1 d . . .
H23 H 0.3593 0.9577 1.0156 0.052 Uiso 1 1 calc R . .
C24 C 0.2699(5) 0.9971(6) 0.9386(4) 0.0387(17) Uani 1 1 d . . .
H24 H 0.2142 1.0236 0.9616 0.046 Uiso 1 1 calc R . .
C25 C 0.2669(5) 0.9971(5) 0.8724(3) 0.0276(14) Uani 1 1 d . . .
H25 H 0.2092 1.0248 0.8502 0.033 Uiso 1 1 calc R . .
C26 C 0.3487(5) 0.9565(5) 0.8383(3) 0.0260(13) Uani 1 1 d . . .
H26 H 0.3456 0.9570 0.7934 0.031 Uiso 1 1 calc R . .
C27 C 0.9556(5) 1.0415(5) 0.8291(3) 0.0255(13) Uani 1 1 d . . .
C28 C 0.9610(5) 1.0436(5) 0.8955(3) 0.0339(15) Uani 1 1 d . . .
H28 H 0.9274 0.9923 0.9251 0.041 Uiso 1 1 calc R . .
C29 C 1.0152(6) 1.1201(6) 0.9190(4) 0.0433(18) Uani 1 1 d . . .
H29 H 1.0181 1.1202 0.9639 0.052 Uiso 1 1 calc R . .
C30 C 1.0651(6) 1.1966(6) 0.8755(4) 0.046(2) Uani 1 1 d . . .
H30 H 1.1015 1.2486 0.8909 0.055 Uiso 1 1 calc R . .
C31 C 1.0607(6) 1.1957(6) 0.8088(4) 0.0447(19) Uani 1 1 d . . .
H31 H 1.0946 1.2472 0.7795 0.054 Uiso 1 1 calc R . .
C32 C 1.0068(5) 1.1195(5) 0.7855(4) 0.0342(15) Uani 1 1 d . . .
H32 H 1.0043 1.1196 0.7405 0.041 Uiso 1 1 calc R . .
C33 C 1.0718(4) 0.5434(4) 0.7774(3) 0.0243(13) Uani 1 1 d . . .
C34 C 1.1108(5) 0.5185(5) 0.8383(4) 0.0378(16) Uani 1 1 d . . .
H34 H 1.0790 0.5444 0.8740 0.045 Uiso 1 1 calc R . .
C35 C 1.1978(6) 0.4545(6) 0.8469(5) 0.051(2) Uani 1 1 d . . .
H35 H 1.2236 0.4372 0.8884 0.062 Uiso 1 1 calc R . .
C36 C 1.2462(6) 0.4165(6) 0.7945(5) 0.051(2) Uani 1 1 d . . .
H36 H 1.3043 0.3735 0.8004 0.061 Uiso 1 1 calc R . .
C37 C 1.2083(6) 0.4425(6) 0.7340(5) 0.051(2) Uani 1 1 d . . .
H37 H 1.2409 0.4174 0.6983 0.062 Uiso 1 1 calc R . .
C38 C 1.1215(6) 0.5063(6) 0.7249(4) 0.0432(18) Uani 1 1 d . . .
H38 H 1.0966 0.5240 0.6831 0.052 Uiso 1 1 calc R . .
C39 C 0.5487(4) 0.4198(4) 0.8112(3) 0.0209(12) Uani 1 1 d . . .
C40 C 0.5395(5) 0.3514(5) 0.7670(4) 0.0343(15) Uani 1 1 d . . .
H40 H 0.5664 0.3684 0.7241 0.041 Uiso 1 1 calc R . .
C41 C 0.4897(6) 0.2567(5) 0.7868(5) 0.048(2) Uani 1 1 d . . .
H41 H 0.4834 0.2106 0.7570 0.058 Uiso 1 1 calc R . .
C42 C 0.4497(5) 0.2306(5) 0.8499(5) 0.049(2) Uani 1 1 d . . .
H42 H 0.4161 0.1674 0.8626 0.058 Uiso 1 1 calc R . .
C43 C 0.4592(6) 0.2970(6) 0.8936(5) 0.051(2) Uani 1 1 d . . .
H43 H 0.4327 0.2792 0.9365 0.062 Uiso 1 1 calc R . .
C44 C 0.5080(5) 0.3909(6) 0.8747(4) 0.0387(17) Uani 1 1 d . . .
H44 H 0.5139 0.4360 0.9052 0.046 Uiso 1 1 calc R . .
C45 C 0.8729(5) 0.6479(4) 0.6149(3) 0.0220(12) Uani 1 1 d . . .
C46 C 0.9803(5) 0.6387(5) 0.5883(3) 0.0243(13) Uani 1 1 d . . .
C47 C 1.0331(5) 0.5601(5) 0.5621(3) 0.0288(14) Uani 1 1 d . . .
H47 H 1.0005 0.4977 0.5591 0.035 Uiso 1 1 calc R . .
C48 C 1.1363(5) 0.5782(6) 0.5407(3) 0.0351(16) Uani 1 1 d . . .
H48 H 1.1742 0.5263 0.5238 0.042 Uiso 1 1 calc R . .
C49 C 1.1849(5) 0.6723(5) 0.5439(3) 0.0339(15) Uani 1 1 d . . .
H49 H 1.2545 0.6821 0.5292 0.041 Uiso 1 1 calc R . .
C50 C 1.1311(5) 0.7509(5) 0.5685(3) 0.0296(14) Uani 1 1 d . . .
H50 H 1.1630 0.8143 0.5695 0.035 Uiso 1 1 calc R . .
C51 C 1.0293(5) 0.7335(5) 0.5914(3) 0.0238(13) Uani 1 1 d . . .
C52 C 0.9496(4) 0.7977(4) 0.6193(3) 0.0205(12) Uani 1 1 d . . .
C53 C 0.8925(5) 0.9608(5) 0.6382(3) 0.0229(13) Uani 1 1 d . . .
C54 C 0.9092(5) 1.0729(5) 0.6304(3) 0.0269(13) Uani 1 1 d . . .
C55 C 0.9936(6) 1.1347(5) 0.6078(3) 0.0343(15) Uani 1 1 d . . .
H55 H 1.0559 1.1067 0.5932 0.041 Uiso 1 1 calc R . .
C56 C 0.9825(6) 1.2401(5) 0.6076(4) 0.0405(17) Uani 1 1 d . . .
H56 H 1.0382 1.2840 0.5925 0.049 Uiso 1 1 calc R . .
C57 C 0.8885(6) 1.2818(5) 0.6299(4) 0.0399(17) Uani 1 1 d . . .
H57 H 0.8839 1.3525 0.6312 0.048 Uiso 1 1 calc R . .
C58 C 0.8029(6) 1.2198(5) 0.6499(3) 0.0339(15) Uani 1 1 d . . .
H58 H 0.7397 1.2475 0.6633 0.041 Uiso 1 1 calc R . .
C59 C 0.8145(5) 1.1151(5) 0.6491(3) 0.0266(13) Uani 1 1 d . . .
C60 C 0.7407(5) 1.0286(4) 0.6643(3) 0.0217(12) Uani 1 1 d . . .
C61 C 0.5685(5) 0.9695(4) 0.6745(3) 0.0213(12) Uani 1 1 d . . .
C62 C 0.4564(5) 0.9918(5) 0.6729(3) 0.0240(13) Uani 1 1 d . . .
C63 C 0.3978(5) 1.0806(5) 0.6706(3) 0.0296(14) Uani 1 1 d . . .
H63 H 0.4297 1.1447 0.6688 0.036 Uiso 1 1 calc R . .
C64 C 0.2893(5) 1.0720(6) 0.6710(3) 0.0336(16) Uani 1 1 d . . .
H64 H 0.2482 1.1312 0.6703 0.040 Uiso 1 1 calc R . .
C65 C 0.2413(5) 0.9758(5) 0.6724(3) 0.0319(15) Uani 1 1 d . . .
H65 H 0.1686 0.9717 0.6736 0.038 Uiso 1 1 calc R . .
C66 C 0.3000(5) 0.8872(5) 0.6721(3) 0.0278(14) Uani 1 1 d . . .
H66 H 0.2684 0.8235 0.6716 0.033 Uiso 1 1 calc R . .
C67 C 0.4077(5) 0.8962(5) 0.6727(3) 0.0242(13) Uani 1 1 d . . .
C68 C 0.4916(4) 0.8211(5) 0.6718(3) 0.0218(12) Uani 1 1 d . . .
C69 C 0.5487(5) 0.6589(4) 0.6495(3) 0.0222(12) Uani 1 1 d . . .
C70 C 0.5257(5) 0.5628(5) 0.6251(3) 0.0281(14) Uani 1 1 d . . .
C71 C 0.4329(5) 0.5167(6) 0.6141(4) 0.0373(16) Uani 1 1 d . . .
H71 H 0.3686 0.5462 0.6237 0.045 Uiso 1 1 calc R . .
C72 C 0.4388(6) 0.4250(6) 0.5883(4) 0.0462(19) Uani 1 1 d . . .
H72 H 0.3773 0.3925 0.5803 0.055 Uiso 1 1 calc R . .
C73 C 0.5343(6) 0.3803(6) 0.5741(4) 0.0441(18) Uani 1 1 d . . .
H73 H 0.5358 0.3179 0.5575 0.053 Uiso 1 1 calc R . .
C74 C 0.6280(5) 0.4279(5) 0.5845(3) 0.0321(15) Uani 1 1 d . . .
H74 H 0.6923 0.3991 0.5742 0.039 Uiso 1 1 calc R . .
C75 C 0.6220(5) 0.5191(5) 0.6107(3) 0.0256(13) Uani 1 1 d . . .
C76 C 0.7011(5) 0.5900(4) 0.6265(3) 0.0213(12) Uani 1 1 d . . .
C1S C 0.7606(5) 0.7065(5) 0.9290(3) 0.052(2) Uani 1 1 d D . .
H1S H 0.7523 0.7283 0.8820 0.062 Uiso 1 1 calc R . .
C2S C 0.6886(5) 0.8633(5) 0.5217(3) 0.047(2) Uani 1 1 d D . .
H2S H 0.6956 0.8436 0.5689 0.057 Uiso 1 1 calc R . .
C3S C 0.1635(7) 0.7114(8) 0.0255(5) 0.29(2) Uani 1 1 d D . .
H3S H 0.1324 0.7645 0.0493 0.343 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N1 2.413(5) . ?
Dy1 N4 2.416(5) . ?
Dy1 N3 2.416(5) . ?
Dy1 N2 2.427(5) . ?
Dy1 N7 2.459(5) . ?
Dy1 N5 2.460(5) . ?
Dy1 N11 2.466(5) . ?
Dy1 N9 2.467(5) . ?
N1 C1 1.365(7) . ?
N1 C4 1.382(7) . ?
N2 C9 1.366(7) . ?
N2 C6 1.371(7) . ?
N3 C14 1.362(7) . ?
N3 C11 1.367(7) . ?
N4 C16 1.371(7) . ?
N4 C19 1.374(7) . ?
N5 C52 1.365(7) . ?
N5 C45 1.375(7) . ?
N6 C52 1.323(8) . ?
N6 C53 1.333(8) . ?
N7 C53 1.367(8) . ?
N7 C60 1.370(7) . ?
N8 C60 1.322(8) . ?
N8 C61 1.336(8) . ?
N9 C61 1.360(7) . ?
N9 C68 1.368(7) . ?
N10 C68 1.330(8) . ?
N10 C69 1.330(8) . ?
N11 C69 1.359(8) . ?
N11 C76 1.375(7) . ?
N12 C45 1.319(8) . ?
N12 C76 1.326(8) . ?
Cl1 C1S 1.749(6) . ?
Cl2 C1S 1.738(7) . ?
Cl3 C1S 1.752(7) . ?
Cl4 C2S 1.753(7) . ?
Cl5 C2S 1.728(6) . ?
Cl6 C2S 1.757(6) . ?
Cl7 C3S 1.719(8) . ?
Cl8 C3S 1.731(9) . ?
Cl9 C3S 1.768(9) . ?
C1 C20 1.407(8) . ?
C1 C2 1.443(8) . ?
C2 C3 1.336(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.445(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(8) . ?
C5 C6 1.396(8) . ?
C5 C21 1.500(8) . ?
C6 C7 1.443(8) . ?
C7 C8 1.336(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.437(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(8) . ?
C10 C11 1.404(8) . ?
C10 C27 1.504(8) . ?
C11 C12 1.445(8) . ?
C12 C13 1.338(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.455(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(8) . ?
C15 C16 1.399(8) . ?
C15 C33 1.511(8) . ?
C16 C17 1.431(8) . ?
C17 C18 1.338(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.446(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(8) . ?
C20 C39 1.501(8) . ?
C21 C26 1.384(8) . ?
C21 C22 1.385(9) . ?
C22 C23 1.373(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.380(9) . ?
C27 C32 1.400(9) . ?
C28 C29 1.379(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.368(9) . ?
C33 C38 1.379(10) . ?
C34 C35 1.390(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.356(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.386(10) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.379(9) . ?
C39 C44 1.386(9) . ?
C40 C41 1.394(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.371(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.352(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.377(10) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.466(8) . ?
C46 C47 1.387(9) . ?
C46 C51 1.404(9) . ?
C47 C48 1.382(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.394(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.377(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.373(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.466(8) . ?
C53 C54 1.466(8) . ?
C54 C55 1.375(9) . ?
C54 C59 1.388(9) . ?
C55 C56 1.383(10) . ?
C55 H55 0.9300 . ?
C56 C57 1.401(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.378(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.377(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.466(8) . ?
C61 C62 1.462(8) . ?
C62 C63 1.372(8) . ?
C62 C67 1.401(9) . ?
C63 C64 1.393(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.400(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.376(9) . ?
C65 H65 0.9300 . ?
C66 C67 1.384(9) . ?
C66 H66 0.9300 . ?
C67 C68 1.451(8) . ?
C69 C70 1.457(9) . ?
C70 C71 1.379(9) . ?
C70 C75 1.392(9) . ?
C71 C72 1.381(10) . ?
C71 H71 0.9300 . ?
C72 C73 1.387(11) . ?
C72 H72 0.9300 . ?
C73 C74 1.395(10) . ?
C73 H73 0.9300 . ?
C74 C75 1.380(9) . ?
C74 H74 0.9300 . ?
C75 C76 1.458(8) . ?
C1S H1S 0.9800 . ?
C2S H2S 0.9800 . ?
C3S H3S 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Dy1 N4 73.94(15) . . ?
N1 Dy1 N3 116.47(15) . . ?
N4 Dy1 N3 74.38(16) . . ?
N1 Dy1 N2 73.89(16) . . ?
N4 Dy1 N2 116.77(15) . . ?
N3 Dy1 N2 73.71(16) . . ?
N1 Dy1 N7 137.97(15) . . ?
N4 Dy1 N7 147.77(16) . . ?
N3 Dy1 N7 83.71(16) . . ?
N2 Dy1 N7 77.90(15) . . ?
N1 Dy1 N5 147.17(16) . . ?
N4 Dy1 N5 83.49(16) . . ?
N3 Dy1 N5 78.54(16) . . ?
N2 Dy1 N5 138.62(16) . . ?
N7 Dy1 N5 68.99(16) . . ?
N1 Dy1 N11 83.20(16) . . ?
N4 Dy1 N11 77.69(16) . . ?
N3 Dy1 N11 138.83(16) . . ?
N2 Dy1 N11 147.05(16) . . ?
N7 Dy1 N11 105.97(16) . . ?
N5 Dy1 N11 68.70(16) . . ?
N1 Dy1 N9 77.58(15) . . ?
N4 Dy1 N9 137.97(16) . . ?
N3 Dy1 N9 147.19(16) . . ?
N2 Dy1 N9 83.23(15) . . ?
N7 Dy1 N9 68.63(16) . . ?
N5 Dy1 N9 106.01(16) . . ?
N11 Dy1 N9 68.73(16) . . ?
C1 N1 C4 105.5(5) . . ?
C1 N1 Dy1 124.5(4) . . ?
C4 N1 Dy1 124.7(4) . . ?
C9 N2 C6 106.4(5) . . ?
C9 N2 Dy1 124.5(4) . . ?
C6 N2 Dy1 124.4(4) . . ?
C14 N3 C11 106.2(5) . . ?
C14 N3 Dy1 125.3(4) . . ?
C11 N3 Dy1 125.4(4) . . ?
C16 N4 C19 106.0(5) . . ?
C16 N4 Dy1 125.9(4) . . ?
C19 N4 Dy1 125.1(4) . . ?
C52 N5 C45 107.7(5) . . ?
C52 N5 Dy1 123.3(4) . . ?
C45 N5 Dy1 123.1(4) . . ?
C52 N6 C53 122.5(5) . . ?
C53 N7 C60 107.3(5) . . ?
C53 N7 Dy1 124.5(4) . . ?
C60 N7 Dy1 122.8(4) . . ?
C60 N8 C61 122.5(5) . . ?
C61 N9 C68 106.8(5) . . ?
C61 N9 Dy1 124.5(4) . . ?
C68 N9 Dy1 122.8(4) . . ?
C68 N10 C69 123.1(5) . . ?
C69 N11 C76 107.3(5) . . ?
C69 N11 Dy1 123.6(4) . . ?
C76 N11 Dy1 123.4(4) . . ?
C45 N12 C76 122.6(5) . . ?
N1 C1 C20 125.2(5) . . ?
N1 C1 C2 110.2(5) . . ?
C20 C1 C2 124.3(5) . . ?
C3 C2 C1 107.3(5) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.0(5) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 125.6(5) . . ?
N1 C4 C3 109.8(5) . . ?
C5 C4 C3 124.4(5) . . ?
C6 C5 C4 125.7(5) . . ?
C6 C5 C21 116.7(5) . . ?
C4 C5 C21 117.2(5) . . ?
N2 C6 C5 126.3(5) . . ?
N2 C6 C7 108.9(5) . . ?
C5 C6 C7 124.5(5) . . ?
C8 C7 C6 107.8(5) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 106.8(5) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C10 125.7(5) . . ?
N2 C9 C8 110.0(5) . . ?
C10 C9 C8 123.9(5) . . ?
C9 C10 C11 125.7(5) . . ?
C9 C10 C27 116.2(5) . . ?
C11 C10 C27 117.4(5) . . ?
N3 C11 C10 126.1(5) . . ?
N3 C11 C12 109.8(5) . . ?
C10 C11 C12 123.9(5) . . ?
C13 C12 C11 107.5(5) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 106.4(5) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 H13 126.8 . . ?
N3 C14 C15 126.3(5) . . ?
N3 C14 C13 110.0(5) . . ?
C15 C14 C13 123.4(5) . . ?
C14 C15 C16 126.4(5) . . ?
C14 C15 C33 117.0(5) . . ?
C16 C15 C33 115.8(5) . . ?
N4 C16 C15 125.3(5) . . ?
N4 C16 C17 109.9(5) . . ?
C15 C16 C17 124.5(5) . . ?
C18 C17 C16 107.6(5) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
C17 C18 C19 107.0(5) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N4 C19 C20 125.8(5) . . ?
N4 C19 C18 109.5(5) . . ?
C20 C19 C18 124.4(5) . . ?
C19 C20 C1 125.9(5) . . ?
C19 C20 C39 116.3(5) . . ?
C1 C20 C39 117.0(5) . . ?
C26 C21 C22 118.3(6) . . ?
C26 C21 C5 122.7(5) . . ?
C22 C21 C5 119.0(5) . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.8(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 119.1(6) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.6(6) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.6(6) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C32 118.3(6) . . ?
C28 C27 C10 119.5(6) . . ?
C32 C27 C10 122.2(6) . . ?
C29 C28 C27 121.4(7) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 119.6(7) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 119.8(7) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.6(7) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C27 120.2(7) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C34 C33 C38 119.1(6) . . ?
C34 C33 C15 119.8(6) . . ?
C38 C33 C15 121.1(6) . . ?
C33 C34 C35 120.0(8) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.6(8) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 119.3(7) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 120.6(8) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 120.4(8) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C44 118.1(6) . . ?
C40 C39 C20 122.2(6) . . ?
C44 C39 C20 119.6(6) . . ?
C39 C40 C41 119.7(7) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.8(8) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 119.8(7) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.1(8) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 121.5(7) . . ?
C43 C44 H44 119.3 . . ?
C39 C44 H44 119.3 . . ?
N12 C45 N5 128.2(5) . . ?
N12 C45 C46 121.7(5) . . ?
N5 C45 C46 109.8(5) . . ?
C47 C46 C51 121.1(6) . . ?
C47 C46 C45 132.7(6) . . ?
C51 C46 C45 106.2(5) . . ?
C48 C47 C46 117.2(6) . . ?
C48 C47 H47 121.4 . . ?
C46 C47 H47 121.4 . . ?
C47 C48 C49 121.6(6) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C50 C49 C48 120.7(6) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C51 C50 C49 118.5(6) . . ?
C51 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
C50 C51 C46 120.8(6) . . ?
C50 C51 C52 133.4(6) . . ?
C46 C51 C52 105.8(5) . . ?
N6 C52 N5 128.6(5) . . ?
N6 C52 C51 120.9(5) . . ?
N5 C52 C51 110.4(5) . . ?
N6 C53 N7 127.9(5) . . ?
N6 C53 C54 121.7(5) . . ?
N7 C53 C54 110.3(5) . . ?
C55 C54 C59 121.3(6) . . ?
C55 C54 C53 132.8(6) . . ?
C59 C54 C53 105.9(5) . . ?
C54 C55 C56 117.5(7) . . ?
C54 C55 H55 121.2 . . ?
C56 C55 H55 121.2 . . ?
C55 C56 C57 120.9(7) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C58 C57 C56 121.1(7) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C59 C58 C57 117.3(7) . . ?
C59 C58 H58 121.3 . . ?
C57 C58 H58 121.3 . . ?
C58 C59 C54 121.7(6) . . ?
C58 C59 C60 132.0(6) . . ?
C54 C59 C60 106.4(5) . . ?
N8 C60 N7 128.4(5) . . ?
N8 C60 C59 121.3(5) . . ?
N7 C60 C59 109.8(5) . . ?
N8 C61 N9 127.6(5) . . ?
N8 C61 C62 121.6(5) . . ?
N9 C61 C62 110.7(5) . . ?
C63 C62 C67 120.4(6) . . ?
C63 C62 C61 134.1(6) . . ?
C67 C62 C61 105.6(5) . . ?
C62 C63 C64 118.2(6) . . ?
C62 C63 H63 120.9 . . ?
C64 C63 H63 120.9 . . ?
C63 C64 C65 121.0(6) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C66 C65 C64 120.9(6) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C65 C66 C67 117.6(6) . . ?
C65 C66 H66 121.2 . . ?
C67 C66 H66 121.2 . . ?
C66 C67 C62 121.8(6) . . ?
C66 C67 C68 132.3(6) . . ?
C62 C67 C68 105.9(5) . . ?
N10 C68 N9 127.6(5) . . ?
N10 C68 C67 121.2(5) . . ?
N9 C68 C67 110.9(5) . . ?
N10 C69 N11 127.9(5) . . ?
N10 C69 C70 121.4(5) . . ?
N11 C69 C70 110.4(5) . . ?
C71 C70 C75 121.5(6) . . ?
C71 C70 C69 132.3(6) . . ?
C75 C70 C69 106.2(5) . . ?
C70 C71 C72 117.6(7) . . ?
C70 C71 H71 121.2 . . ?
C72 C71 H71 121.2 . . ?
C71 C72 C73 121.5(7) . . ?
C71 C72 H72 119.2 . . ?
C73 C72 H72 119.2 . . ?
C72 C73 C74 120.7(7) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C75 C74 C73 117.7(6) . . ?
C75 C74 H74 121.2 . . ?
C73 C74 H74 121.2 . . ?
C74 C75 C70 121.0(6) . . ?
C74 C75 C76 132.9(6) . . ?
C70 C75 C76 106.1(5) . . ?
N12 C76 N11 128.3(5) . . ?
N12 C76 C75 121.4(5) . . ?
N11 C76 C75 110.0(5) . . ?
Cl2 C1S Cl1 109.5(4) . . ?
Cl2 C1S Cl3 113.1(4) . . ?
Cl1 C1S Cl3 106.6(4) . . ?
Cl2 C1S H1S 109.2 . . ?
Cl1 C1S H1S 109.2 . . ?
Cl3 C1S H1S 109.2 . . ?
Cl5 C2S Cl4 111.9(4) . . ?
Cl5 C2S Cl6 110.6(4) . . ?
Cl4 C2S Cl6 109.0(4) . . ?
Cl5 C2S H2S 108.4 . . ?
Cl4 C2S H2S 108.4 . . ?
Cl6 C2S H2S 108.4 . . ?
Cl7 C3S Cl8 110.7(6) . . ?
Cl7 C3S Cl9 110.8(6) . . ?
Cl8 C3S Cl9 106.0(6) . . ?
Cl7 C3S H3S 109.8 . . ?
Cl8 C3S H3S 109.8 . . ?
Cl9 C3S H3S 109.8 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         3.107
_refine_diff_density_min         -1.728
_refine_diff_density_rms         0.135
####################################################################### 
# 
# 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_DyPcTBPP
_database_code_depnum_ccdc_archive 'CCDC 951456'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C272 H76 Dy N12'
_chemical_formula_weight         3673.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'

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

_cell_length_a                   35.7514(8)
_cell_length_b                   19.3317(3)
_cell_length_c                   27.1223(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     18745.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10093
_cell_measurement_theta_min      3.0647
_cell_measurement_theta_max      66.9510

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7432
_exptl_absorpt_coefficient_mu    2.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7774
_exptl_absorpt_correction_T_max  0.8788
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48039
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         63.00
_reflns_number_total             15577
_reflns_number_gt                11274
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.2000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15577
_refine_ls_number_parameters     1357
_refine_ls_number_restraints     1365
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0943
_refine_ls_wR_factor_ref         0.2736
_refine_ls_wR_factor_gt          0.2521
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.014
_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 0.251938(10) 0.7500 0.325737(13) 0.01756(18) Uani 1 2 d S . .
N1A N 0.31712(15) 0.7500 0.30393(19) 0.0198(11) Uani 1 2 d S . .
N2A N 0.26255(12) 0.6429(2) 0.28059(15) 0.0228(9) Uani 1 1 d . . .
N3A N 0.20634(16) 0.7500 0.2604(2) 0.0224(12) Uani 1 2 d S . .
N4A N 0.20231(11) 0.8229(2) 0.36213(15) 0.0221(8) Uani 1 1 d . . .
N5A N 0.27685(11) 0.8225(2) 0.39228(14) 0.0220(8) Uani 1 1 d . . .
N6A N 0.32506(16) 0.7500 0.4287(2) 0.0236(12) Uani 1 2 d S . .
N7A N 0.23775(13) 0.9248(2) 0.38660(16) 0.0275(9) Uani 1 1 d . . .
N8A N 0.14716(16) 0.7500 0.3554(2) 0.0275(13) Uani 1 2 d S . .
C1 C 0.3471(4) 0.0839(5) 0.0696(6) 0.117(4) Uani 1 1 d DU . .
C2 C 0.3460(4) 0.0819(5) 0.1252(6) 0.125(5) Uani 1 1 d DU . .
C3 C 0.3105(5) 0.0842(6) 0.1508(5) 0.130(5) Uani 1 1 d DU . .
C4 C 0.2788(4) 0.0860(6) 0.1226(7) 0.130(5) Uani 1 1 d DU . .
C5 C 0.2778(5) 0.0895(6) 0.0700(7) 0.137(5) Uani 1 1 d DU . .
C6 C 0.3118(5) 0.0858(6) 0.0458(6) 0.135(5) Uani 1 1 d DU . .
C7 C 0.3150(5) 0.1314(7) 0.0022(5) 0.144(5) Uani 1 1 d DU . .
C8 C 0.3528(5) 0.1561(8) -0.0015(6) 0.159(6) Uani 1 1 d DU . .
C9 C 0.3711(4) 0.1266(8) 0.0389(6) 0.161(7) Uani 1 1 d DU . .
C10 C 0.3948(4) 0.1518(8) 0.0731(6) 0.160(6) Uani 1 1 d DU . .
C11 C 0.3949(4) 0.1499(7) 0.1260(6) 0.144(6) Uani 1 1 d DU . .
C12 C 0.3688(5) 0.1237(10) 0.1553(7) 0.177(7) Uani 1 1 d DU . .
C13 C 0.3503(5) 0.1504(8) 0.1975(5) 0.155(6) Uani 1 1 d DU . .
C14 C 0.3122(5) 0.1289(7) 0.1949(5) 0.159(7) Uani 1 1 d DU . .
C15 C 0.2460(4) 0.1356(7) 0.0576(6) 0.158(7) Uani 1 1 d DU . .
C16 C 0.2479(4) 0.1333(7) 0.1397(7) 0.174(8) Uani 1 1 d DU . .
C17 C 0.2880(5) 0.1793(8) -0.0099(8) 0.189(8) Uani 1 1 d DU . .
C18 C 0.2966(6) 0.2500 -0.0271(5) 0.140(7) Uani 1 2 d SDU . .
C19 C 0.4055(5) 0.2213(11) 0.0555(7) 0.124(8) Uani 0.50 1 d PDU . .
C20 C 0.4143(4) 0.2500 0.1006(8) 0.129(7) Uani 1 2 d SDU . .
C21 C 0.4068(5) 0.2166(11) 0.1432(7) 0.123(8) Uani 0.50 1 d PDU . .
C22 C 0.3899(5) 0.2500 0.1824(6) 0.105(5) Uani 1 2 d SDU . .
C23 C 0.3634(5) 0.2148(10) 0.2093(6) 0.114(7) Uani 0.50 1 d PDU . .
C24 C 0.3621(5) 0.2243(10) -0.0139(7) 0.110(7) Uani 0.50 1 d PDU . .
C25 C 0.3905(6) 0.2500 0.0140(8) 0.136(7) Uani 1 2 d SDU . .
C27 C 0.2524(5) 0.1768(8) 0.0155(7) 0.162(7) Uani 1 1 d DU . .
C28 C 0.2863(5) 0.1751(8) 0.2106(7) 0.181(7) Uani 1 1 d DU . .
C29 C 0.2525(4) 0.1759(8) 0.1809(6) 0.172(6) Uani 1 1 d DU . .
C30 C 0.2294(4) 0.1708(7) 0.1001(7) 0.184(7) Uani 1 1 d DU . .
C31 C 0.3348(6) 0.2500 0.2282(6) 0.119(6) Uani 1 2 d SDU . .
C32 C 0.2968(5) 0.2500 0.2260(6) 0.133(6) Uani 1 2 d SDU . .
C33 C 0.2405(5) 0.2500 0.1823(7) 0.141(7) Uani 1 2 d SDU . .
C34 C 0.2225(5) 0.2787(10) 0.1447(7) 0.109(6) Uani 0.50 1 d PDU . .
C35 C 0.2190(4) 0.2500 0.0992(7) 0.126(5) Uani 1 2 d SDU . .
C36 C 0.2414(5) 0.2500 0.0148(6) 0.125(6) Uani 1 2 d SDU . .
C37 C 0.2198(6) 0.2757(11) 0.0520(8) 0.113(7) Uani 0.50 1 d PDU . .
C40 C 0.3340(6) 0.2726(12) -0.0255(7) 0.136(10) Uani 0.50 1 d PDU . .
C41 C 0.4316(3) 0.7500 0.4945(6) 0.089(4) Uani 1 2 d SU . .
C42 C 0.4458(3) 0.6916(6) 0.5190(4) 0.087(3) Uani 1 1 d U . .
C43 C 0.4696(3) 0.7142(5) 0.5607(3) 0.079(3) Uani 1 1 d U . .
C44 C 0.5011(3) 0.6796(7) 0.5719(4) 0.091(3) Uani 1 1 d U . .
C45 C 0.5361(3) 0.7171(6) 0.5836(3) 0.096(4) Uani 1 1 d U . .
C46 C 0.4564(3) 0.6337(6) 0.4949(5) 0.120(4) Uani 1 1 d DU . .
C47 C 0.4521(3) 0.6342(7) 0.4413(5) 0.121(5) Uani 1 1 d DU . .
C48 C 0.4824(4) 0.5960(7) 0.4198(4) 0.131(5) Uani 1 1 d DU . .
C49 C 0.4963(5) 0.6183(7) 0.3771(5) 0.112(4) Uani 1 1 d U . .
C50 C 0.5393(5) 0.6184(9) 0.3699(5) 0.143(6) Uani 1 1 d DU . .
C51 C 0.5504(4) 0.6807(9) 0.3423(4) 0.110(4) Uani 1 1 d U . .
C52 C 0.5806(4) 0.7149(8) 0.3525(5) 0.121(5) Uani 1 1 d U . .
C53 C 0.6072(3) 0.6906(8) 0.3979(5) 0.119(5) Uani 1 1 d DU . .
C54 C 0.6209(4) 0.7500 0.4223(9) 0.136(7) Uani 1 2 d SU . .
C55 C 0.6243(4) 0.7500 0.4694(9) 0.135(7) Uani 1 2 d SU . .
C56 C 0.6151(3) 0.6869(9) 0.4965(6) 0.118(4) Uani 1 1 d U . .
C57 C 0.5972(4) 0.7121(9) 0.5444(5) 0.139(6) Uani 1 1 d U . .
C58 C 0.5680(4) 0.6813(10) 0.5639(5) 0.124(5) Uani 1 1 d U . .
C59 C 0.5534(4) 0.6155(7) 0.5375(4) 0.131(5) Uani 1 1 d DU . .
C60 C 0.5131(4) 0.6167(6) 0.5431(4) 0.118(4) Uani 1 1 d DU . .
C61 C 0.4898(3) 0.5961(6) 0.5054(5) 0.141(5) Uani 1 1 d DU . .
C62 C 0.5059(3) 0.5720(6) 0.4599(5) 0.137(5) Uani 1 1 d DU . .
C63 C 0.5444(4) 0.5714(6) 0.4549(5) 0.146(6) Uani 1 1 d DU . .
C64 C 0.5605(4) 0.5928(7) 0.4085(5) 0.158(6) Uani 1 1 d DU . .
C65 C 0.5946(4) 0.6296(7) 0.4192(5) 0.141(5) Uani 1 1 d DU . .
C66 C 0.5998(3) 0.6297(8) 0.4719(6) 0.138(5) Uani 1 1 d DU . .
C67 C 0.5687(4) 0.5934(7) 0.4936(4) 0.144(6) Uani 1 1 d DU . .
C68 C 0.3209(5) 0.7500 -0.0701(4) 0.095(5) Uani 1 2 d SU . .
C69 C 0.3572(5) 0.7500 -0.0554(5) 0.090(4) Uani 1 2 d SU . .
C70 C 0.3731(3) 0.8109(6) -0.0311(4) 0.088(3) Uani 1 1 d U . .
C71 C 0.3983(3) 0.7859(6) 0.0084(5) 0.094(3) Uani 1 1 d U . .
C72 C 0.3999(3) 0.8208(9) 0.0499(5) 0.118(4) Uani 1 1 d U . .
C73 C 0.4023(2) 0.7858(4) 0.0968(5) 0.098(4) Uani 1 1 d DU . .
C74 C 0.3799(3) 0.8231(10) 0.1337(5) 0.111(4) Uani 1 1 d U . .
C75 C 0.3586(3) 0.7906(7) 0.1684(4) 0.097(4) Uani 1 1 d U . .
C76 C 0.3218(3) 0.8095(6) 0.1808(3) 0.080(3) Uani 1 1 d U . .
C77 C 0.2987(4) 0.7500 0.1877(4) 0.069(3) Uani 1 2 d SU . .
C78 C 0.2633(3) 0.7500 0.1727(4) 0.056(3) Uani 1 2 d SU . .
C79 C 0.2172(3) 0.7840(7) 0.0218(4) 0.104(4) Uani 1 1 d U . .
C80 C 0.2409(4) 0.8257(10) -0.0162(5) 0.121(5) Uani 1 1 d DU . .
C81 C 0.2612(4) 0.7883(9) -0.0504(4) 0.127(5) Uani 1 1 d DU . .
C82 C 0.2973(4) 0.8093(10) -0.0617(4) 0.117(5) Uani 1 1 d U . .
C83 C 0.3120(3) 0.8674(7) -0.0408(4) 0.107(4) Uani 1 1 d DU . .
C84 C 0.3508(3) 0.8682(5) -0.0250(4) 0.107(4) Uani 1 1 d DU . .
C85 C 0.3525(3) 0.9054(5) 0.0212(4) 0.110(4) Uani 1 1 d DU . .
C86 C 0.3762(4) 0.8830(8) 0.0575(5) 0.118(5) Uani 1 1 d U . .
C87 C 0.3652(4) 0.8795(8) 0.1109(6) 0.117(5) Uani 1 1 d U . .
C88 C 0.3290(4) 0.9048(7) 0.1209(6) 0.115(4) Uani 1 1 d U . .
C89 C 0.3070(3) 0.8666(6) 0.1579(4) 0.081(3) Uani 1 1 d U . .
C90 C 0.2698(4) 0.8669(5) 0.1430(4) 0.081(3) Uani 1 1 d U . .
C91 C 0.2471(2) 0.8095(5) 0.1498(3) 0.066(2) Uani 1 1 d U . .
C92 C 0.2215(2) 0.7858(5) 0.1101(4) 0.074(2) Uani 1 1 d U . .
C93 C 0.2197(3) 0.8213(7) 0.0674(4) 0.093(3) Uani 1 1 d U . .
C94 C 0.2418(4) 0.8816(8) 0.0612(6) 0.106(4) Uani 1 1 d U . .
C95 C 0.2548(4) 0.8832(9) 0.0095(6) 0.118(5) Uani 1 1 d U . .
C96 C 0.2903(3) 0.9053(6) -0.0046(5) 0.114(4) Uani 1 1 d DU . .
C97 C 0.3154(4) 0.9260(5) 0.0344(5) 0.128(5) Uani 1 1 d DU . .
C98 C 0.3051(5) 0.9268(6) 0.0855(6) 0.117(4) Uani 1 1 d U . .
C99 C 0.2665(4) 0.9036(5) 0.0963(5) 0.101(4) Uani 1 1 d U . .
C1A C 0.30927(13) 0.8112(3) 0.41839(17) 0.0215(10) Uani 1 1 d U . .
C2A C 0.32357(14) 0.8756(3) 0.43886(19) 0.0268(11) Uani 1 1 d U . .
C3A C 0.35383(15) 0.8904(3) 0.4688(2) 0.0345(12) Uani 1 1 d U . .
H3A H 0.3704 0.8549 0.4794 0.041 Uiso 1 1 calc R . .
C4A C 0.35919(17) 0.9588(3) 0.4826(3) 0.0463(16) Uani 1 1 d U . .
H4A H 0.3800 0.9705 0.5027 0.056 Uiso 1 1 calc R . .
C5A C 0.33443(19) 1.0106(3) 0.4676(3) 0.0497(17) Uani 1 1 d U . .
H5A H 0.3390 1.0572 0.4771 0.060 Uiso 1 1 calc R . .
C6A C 0.30356(16) 0.9953(3) 0.4392(2) 0.0361(12) Uani 1 1 d U . .
H6A H 0.2862 1.0302 0.4301 0.043 Uiso 1 1 calc R . .
C7A C 0.29866(14) 0.9270(3) 0.42436(19) 0.0272(11) Uani 1 1 d U . .
C8A C 0.26903(14) 0.8918(3) 0.39745(18) 0.0251(11) Uani 1 1 d U . .
C9A C 0.20699(14) 0.8917(3) 0.37256(18) 0.0243(10) Uani 1 1 d U . .
C10A C 0.17009(15) 0.9262(3) 0.3738(2) 0.0335(12) Uani 1 1 d U . .
C11A C 0.15935(18) 0.9934(4) 0.3838(3) 0.0508(17) Uani 1 1 d U . .
H11A H 0.1774 1.0287 0.3894 0.061 Uiso 1 1 calc R . .
C12A C 0.1221(2) 1.0074(4) 0.3853(4) 0.083(3) Uani 1 1 d U . .
H12A H 0.1139 1.0533 0.3917 0.099 Uiso 1 1 calc R . .
C13A C 0.09601(19) 0.9563(5) 0.3780(4) 0.075(3) Uani 1 1 d U . .
H13A H 0.0702 0.9675 0.3801 0.090 Uiso 1 1 calc R . .
C14A C 0.10639(17) 0.8887(4) 0.3676(3) 0.0517(18) Uani 1 1 d U . .
H14A H 0.0882 0.8538 0.3616 0.062 Uiso 1 1 calc R . .
C15A C 0.14383(16) 0.8743(3) 0.3663(2) 0.0347(13) Uani 1 1 d U . .
C16A C 0.16496(14) 0.8105(3) 0.35901(18) 0.0250(10) Uani 1 1 d U . .
C17A C 0.34042(13) 0.6930(3) 0.30348(17) 0.0226(10) Uani 1 1 d U . .
C18A C 0.32947(14) 0.6237(3) 0.29739(17) 0.0225(10) Uani 1 1 d U . .
C19A C 0.29280(14) 0.6012(3) 0.28615(18) 0.0251(10) Uani 1 1 d U . .
C20A C 0.28305(16) 0.5314(3) 0.2739(2) 0.0327(12) Uani 1 1 d U . .
H20A H 0.2993 0.4926 0.2756 0.039 Uiso 1 1 calc R . .
C21A C 0.35980(14) 0.5714(3) 0.29528(19) 0.0275(11) Uani 1 1 d U . .
C22A C 0.38059(18) 0.5534(3) 0.3359(2) 0.0390(13) Uani 1 1 d U . .
H22A H 0.3744 0.5728 0.3671 0.047 Uiso 1 1 calc R . .
C23A C 0.4107(2) 0.5071(4) 0.3325(2) 0.0520(18) Uani 1 1 d U . .
H23A H 0.4233 0.4931 0.3617 0.062 Uiso 1 1 calc R . .
C24A C 0.42240(19) 0.4811(4) 0.2871(3) 0.0529(18) Uani 1 1 d U . .
C25A C 0.4007(2) 0.4985(4) 0.2467(2) 0.0526(17) Uani 1 1 d U . .
H25A H 0.4068 0.4792 0.2155 0.063 Uiso 1 1 calc R . .
C26A C 0.37057(17) 0.5428(3) 0.2501(2) 0.0396(14) Uani 1 1 d U . .
H26A H 0.3569 0.5541 0.2212 0.048 Uiso 1 1 calc R . .
C27A C 0.4534(3) 0.4270(5) 0.2832(3) 0.100(4) Uani 1 1 d DU . .
C28A C 0.18682(14) 0.8067(3) 0.24527(18) 0.0258(10) Uani 1 1 d U . .
C29A C 0.19874(14) 0.8762(3) 0.24687(19) 0.0276(11) Uani 1 1 d U . .
C30A C 0.23416(15) 0.6018(3) 0.26314(19) 0.0262(11) Uani 1 1 d U . .
C31A C 0.17405(16) 0.9308(3) 0.2240(2) 0.0321(12) Uani 1 1 d U . .
C32A C 0.1851(3) 0.9622(5) 0.1799(3) 0.074(3) Uani 1 1 d U . .
H32A H 0.2075 0.9479 0.1641 0.089 Uiso 1 1 calc R . .
C33A C 0.1635(3) 1.0139(5) 0.1589(3) 0.076(3) Uani 1 1 d U . .
H33A H 0.1712 1.0333 0.1283 0.092 Uiso 1 1 calc R . .
C34A C 0.13143(16) 1.0382(3) 0.1809(2) 0.0355(13) Uani 1 1 d U . .
C35A C 0.1216(2) 1.0085(5) 0.2244(3) 0.076(3) Uani 1 1 d U . .
H35A H 0.0998 1.0241 0.2411 0.091 Uiso 1 1 calc R . .
C36A C 0.1427(2) 0.9560(4) 0.2447(3) 0.062(2) Uani 1 1 d U . .
H36A H 0.1346 0.9365 0.2751 0.074 Uiso 1 1 calc R . .
C37A C 0.10884(18) 1.0973(3) 0.1571(3) 0.0438(14) Uani 1 1 d U . .
C39A C 0.24764(14) 0.5302(3) 0.2597(2) 0.0307(12) Uani 1 1 d U . .
H39A H 0.2337 0.4909 0.2495 0.037 Uiso 1 1 calc R . .
C40A C 0.15200(16) 0.7834(3) 0.2225(2) 0.0380(13) Uani 1 1 d U . .
H40A H 0.1328 0.8123 0.2099 0.046 Uiso 1 1 calc R . .
C41A C 0.0870(3) 1.1397(6) 0.1959(4) 0.095(3) Uani 1 1 d U . .
H41A H 0.1041 1.1700 0.2126 0.114 Uiso 1 1 d R . .
H41B H 0.0754 1.1096 0.2195 0.114 Uiso 1 1 d R . .
H41C H 0.0682 1.1667 0.1796 0.114 Uiso 1 1 d R . .
C42A C 0.1293(3) 1.1439(6) 0.1259(5) 0.105(4) Uani 1 1 d U . .
H42A H 0.1504 1.1622 0.1434 0.126 Uiso 1 1 d R . .
H42B H 0.1133 1.1812 0.1157 0.126 Uiso 1 1 d R . .
H42C H 0.1378 1.1191 0.0974 0.126 Uiso 1 1 d R . .
C43A C 0.0773(3) 1.0631(5) 0.1267(4) 0.082(3) Uani 1 1 d U . .
H43A H 0.0616 1.0984 0.1127 0.098 Uiso 1 1 d R . .
H43B H 0.0625 1.0336 0.1474 0.098 Uiso 1 1 d R . .
H43C H 0.0883 1.0362 0.1007 0.098 Uiso 1 1 d R . .
C44A C 0.4825(3) 0.4386(7) 0.3217(4) 0.129(6) Uani 1 1 d DU . .
H44A H 0.5066 0.4253 0.3092 0.155 Uiso 1 1 d R . .
H44B H 0.4767 0.4114 0.3503 0.155 Uiso 1 1 d R . .
H44C H 0.4829 0.4867 0.3305 0.155 Uiso 1 1 d R . .
C45A C 0.4665(3) 0.4166(8) 0.2314(3) 0.158(8) Uani 1 1 d DU . .
H45A H 0.4770 0.4589 0.2191 0.189 Uiso 1 1 d R . .
H45B H 0.4456 0.4033 0.2112 0.189 Uiso 1 1 d R . .
H45C H 0.4851 0.3808 0.2305 0.189 Uiso 1 1 d R . .
C46A C 0.4373(4) 0.3546(6) 0.2974(7) 0.199(10) Uani 1 1 d DU . .
H46A H 0.4509 0.3363 0.3250 0.239 Uiso 1 1 d R . .
H46B H 0.4394 0.3234 0.2700 0.239 Uiso 1 1 d R . .
H46C H 0.4115 0.3599 0.3061 0.239 Uiso 1 1 d R . .
C50A C 0.37884(14) 0.7152(3) 0.30368(19) 0.0294(11) Uani 1 1 d U . .
H50A H 0.4002 0.6861 0.3038 0.035 Uiso 1 1 calc R . .
C36B C 0.5169(4) 0.7130(7) 0.3317(3) 0.096(4) Uani 1 1 d U . .
C37B C 0.4853(4) 0.6802(8) 0.3511(4) 0.110(4) Uani 1 1 d U . .
C38B C 0.4560(3) 0.7127(7) 0.3714(4) 0.108(4) Uani 1 1 d U . .
C39B C 0.4386(3) 0.6901(8) 0.4183(5) 0.099(4) Uani 1 1 d U . .
C40B C 0.4296(3) 0.7500 0.4459(6) 0.089(4) Uani 1 2 d SU . .
C39 C 0.2647(6) 0.2785(10) 0.2135(8) 0.099(6) Uani 0.50 1 d PDU . .
C26 C 0.2670(5) 0.2907(10) -0.0111(7) 0.132(9) Uani 0.50 1 d PDU . .


_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 N1A 2.404(5) . ?
Dy1 N3A 2.408(6) . ?
Dy1 N2A 2.435(4) 7_575 ?
Dy1 N2A 2.435(4) . ?
Dy1 N5A 2.452(4) . ?
Dy1 N5A 2.452(4) 7_575 ?
Dy1 N4A 2.471(4) . ?
Dy1 N4A 2.471(4) 7_575 ?
N1A C17A 1.381(6) 7_575 ?
N1A C17A 1.381(6) . ?
N2A C19A 1.357(7) . ?
N2A C30A 1.374(7) . ?
N3A C28A 1.363(6) 7_575 ?
N3A C28A 1.363(6) . ?
N4A C16A 1.359(6) . ?
N4A C9A 1.370(7) . ?
N5A C1A 1.376(6) . ?
N5A C8A 1.377(7) . ?
N6A C1A 1.340(6) . ?
N6A C1A 1.340(6) 7_575 ?
N7A C8A 1.321(7) . ?
N7A C9A 1.329(7) . ?
N8A C16A 1.336(6) . ?
N8A C16A 1.336(6) 7_575 ?
C1 C6 1.418(15) . ?
C1 C9 1.453(15) . ?
C1 C2 1.508(19) . ?
C2 C12 1.408(16) . ?
C2 C3 1.449(15) . ?
C3 C4 1.37(2) . ?
C3 C14 1.477(15) . ?
C4 C5 1.428(16) . ?
C4 C16 1.508(15) . ?
C5 C6 1.38(2) . ?
C5 C15 1.483(15) . ?
C6 C7 1.480(15) . ?
C7 C17 1.377(15) . ?
C7 C8 1.438(15) . ?
C8 C9 1.398(15) . ?
C8 C24 1.400(16) . ?
C8 C40 1.67(3) 7_565 ?
C9 C10 1.347(15) . ?
C10 C11 1.434(15) . ?
C10 C19 1.476(16) . ?
C11 C12 1.328(16) . ?
C11 C21 1.436(16) . ?
C12 C13 1.418(16) . ?
C13 C23 1.368(16) . ?
C13 C14 1.428(15) . ?
C14 C28 1.353(15) . ?
C15 C27 1.412(16) . ?
C15 C30 1.464(16) . ?
C15 C37 1.96(3) 7_565 ?
C16 C29 1.397(16) . ?
C16 C30 1.453(16) . ?
C16 C34 1.93(2) 7_565 ?
C17 C26 0.95(2) 7_565 ?
C17 C27 1.446(16) . ?
C17 C18 1.477(15) . ?
C17 C40 1.94(3) 7_565 ?
C18 C26 1.389(17) . ?
C18 C26 1.389(17) 7_565 ?
C18 C40 1.408(17) 7_565 ?
C18 C40 1.408(17) . ?
C18 C17 1.477(15) 7_565 ?
C19 C19 1.11(4) 7_565 ?
C19 C25 1.365(16) . ?
C19 C20 1.379(16) . ?
C20 C21 1.350(16) . ?
C20 C21 1.350(16) 7_565 ?
C20 C19 1.379(16) 7_565 ?
C21 C21 1.29(4) 7_565 ?
C21 C22 1.382(16) . ?
C22 C23 1.375(16) . ?
C22 C23 1.375(16) 7_565 ?
C22 C21 1.382(16) 7_565 ?
C23 C31 1.333(16) . ?
C23 C23 1.36(4) 7_565 ?
C24 C24 0.99(4) 7_565 ?
C24 C40 1.05(2) 7_565 ?
C24 C25 1.361(17) . ?
C24 C40 1.405(17) . ?
C25 C24 1.361(17) 7_565 ?
C25 C19 1.365(16) 7_565 ?
C27 C26 1.09(2) 7_565 ?
C27 C36 1.470(15) . ?
C27 C37 1.79(3) 7_565 ?
C28 C39 1.19(2) 7_565 ?
C28 C29 1.454(16) . ?
C28 C32 1.552(15) . ?
C29 C39 1.32(2) 7_565 ?
C29 C33 1.496(16) . ?
C29 C34 1.70(2) 7_565 ?
C30 C34 1.57(2) 7_565 ?
C30 C35 1.577(14) . ?
C30 C37 1.70(3) 7_565 ?
C31 C23 1.333(16) 7_565 ?
C31 C32 1.357(16) . ?
C32 C39 1.318(17) 7_565 ?
C32 C39 1.318(17) . ?
C32 C28 1.552(15) 7_565 ?
C33 C34 1.327(16) 7_565 ?
C33 C34 1.327(16) . ?
C33 C39 1.331(17) . ?
C33 C39 1.331(17) 7_565 ?
C33 C29 1.496(16) 7_565 ?
C34 C34 1.11(4) 7_565 ?
C34 C35 1.358(17) . ?
C34 C30 1.57(2) 7_565 ?
C34 C29 1.70(2) 7_565 ?
C34 C16 1.93(2) 7_565 ?
C35 C34 1.358(17) 7_565 ?
C35 C37 1.372(17) 7_565 ?
C35 C37 1.372(17) . ?
C35 C30 1.577(14) 7_565 ?
C36 C37 1.364(17) . ?
C36 C37 1.364(17) 7_565 ?
C36 C26 1.399(17) 7_565 ?
C36 C26 1.399(17) . ?
C36 C27 1.470(15) 7_565 ?
C37 C37 0.99(4) 7_565 ?
C37 C30 1.70(3) 7_565 ?
C37 C27 1.79(3) 7_565 ?
C37 C15 1.96(3) 7_565 ?
C40 C40 0.87(5) 7_565 ?
C40 C24 1.05(2) 7_565 ?
C40 C8 1.67(3) 7_565 ?
C40 C17 1.94(3) 7_565 ?
C41 C40B 1.32(2) . ?
C41 C42 1.405(14) 7_575 ?
C41 C42 1.405(14) . ?
C42 C46 1.349(16) . ?
C42 C43 1.480(15) . ?
C43 C44 1.345(15) . ?
C43 C43 1.38(2) 7_575 ?
C44 C45 1.480(16) . ?
C44 C60 1.508(17) . ?
C45 C45 1.27(2) 7_575 ?
C45 C58 1.437(19) . ?
C46 C61 1.429(9) . ?
C46 C47 1.464(9) . ?
C47 C39B 1.339(18) . ?
C47 C48 1.433(9) . ?
C48 C49 1.334(18) . ?
C48 C62 1.451(9) . ?
C49 C37B 1.44(2) . ?
C49 C50 1.55(2) . ?
C50 C64 1.384(10) . ?
C50 C51 1.47(2) . ?
C51 C52 1.295(19) . ?
C51 C36B 1.380(18) . ?
C52 C52 1.36(3) 7_575 ?
C52 C53 1.63(2) . ?
C53 C65 1.387(9) . ?
C53 C54 1.413(18) . ?
C54 C55 1.28(3) . ?
C54 C53 1.413(18) 7_575 ?
C55 C56 1.462(18) 7_575 ?
C55 C56 1.462(18) . ?
C56 C66 1.40(2) . ?
C56 C57 1.53(2) . ?
C57 C58 1.31(2) . ?
C57 C57 1.46(4) 7_575 ?
C58 C59 1.55(2) . ?
C59 C67 1.378(9) . ?
C59 C60 1.447(17) . ?
C60 C61 1.378(9) . ?
C61 C62 1.438(9) . ?
C62 C63 1.383(9) . ?
C63 C67 1.426(9) . ?
C63 C64 1.446(9) . ?
C64 C65 1.441(9) . ?
C65 C66 1.440(9) . ?
C66 C67 1.441(9) . ?
C68 C69 1.36(2) . ?
C68 C82 1.443(18) . ?
C68 C82 1.443(18) 7_575 ?
C69 C70 1.463(15) . ?
C69 C70 1.463(15) 7_575 ?
C70 C84 1.377(15) . ?
C70 C71 1.480(17) . ?
C71 C72 1.313(18) . ?
C71 C71 1.39(2) 7_575 ?
C72 C73 1.443(19) . ?
C72 C86 1.49(2) . ?
C73 C73 1.386(17) 7_575 ?
C73 C74 1.471(17) . ?
C74 C87 1.36(2) . ?
C74 C75 1.365(17) . ?
C75 C76 1.407(16) . ?
C75 C75 1.57(3) 7_575 ?
C76 C89 1.373(16) . ?
C76 C77 1.429(13) . ?
C77 C78 1.328(19) . ?
C77 C76 1.429(13) 7_575 ?
C78 C91 1.431(13) . ?
C78 C91 1.431(13) 7_575 ?
C79 C79 1.31(3) 7_575 ?
C79 C93 1.434(17) . ?
C79 C80 1.558(19) . ?
C80 C81 1.381(15) . ?
C80 C95 1.40(2) . ?
C81 C82 1.39(2) . ?
C81 C81 1.48(3) 7_575 ?
C82 C83 1.364(19) . ?
C83 C84 1.450(9) . ?
C83 C96 1.451(9) . ?
C84 C85 1.445(9) . ?
C85 C86 1.369(19) . ?
C85 C97 1.430(9) . ?
C86 C87 1.501(19) . ?
C87 C88 1.41(2) . ?
C88 C98 1.35(2) . ?
C88 C89 1.473(18) . ?
C89 C90 1.390(16) . ?
C90 C91 1.387(15) . ?
C90 C99 1.455(16) . ?
C91 C92 1.484(14) . ?
C92 C93 1.349(14) . ?
C92 C92 1.38(2) 7_575 ?
C93 C94 1.42(2) . ?
C94 C99 1.37(2) . ?
C94 C95 1.48(2) . ?
C95 C96 1.394(19) . ?
C96 C97 1.441(9) . ?
C97 C98 1.436(18) . ?
C98 C99 1.48(2) . ?
C1A C2A 1.455(7) . ?
C2A C3A 1.382(8) . ?
C2A C7A 1.391(8) . ?
C3A C4A 1.388(9) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.398(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.378(9) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.392(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.455(7) . ?
C9A C10A 1.479(7) . ?
C10A C11A 1.382(9) . ?
C10A C15A 1.389(8) . ?
C11A C12A 1.361(10) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.372(12) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.388(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.368(9) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.459(8) . ?
C17A C18A 1.405(7) . ?
C17A C50A 1.439(7) . ?
C18A C19A 1.415(7) . ?
C18A C21A 1.484(7) . ?
C19A C20A 1.434(8) . ?
C20A C39A 1.323(8) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.374(8) . ?
C21A C26A 1.397(8) . ?
C22A C23A 1.402(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.394(10) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.385(10) . ?
C24A C27A 1.528(9) . ?
C25A C26A 1.379(9) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C44A 1.492(8) . ?
C27A C45A 1.495(8) . ?
C27A C46A 1.560(9) . ?
C28A C29A 1.409(8) . ?
C28A C40A 1.461(8) . ?
C29A C30A 1.407(8) 7_575 ?
C29A C31A 1.510(7) . ?
C30A C29A 1.407(8) 7_575 ?
C30A C39A 1.468(8) . ?
C31A C36A 1.346(9) . ?
C31A C32A 1.399(10) . ?
C32A C33A 1.384(11) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.377(10) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.359(10) . ?
C34A C37A 1.542(8) . ?
C35A C36A 1.379(10) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A C42A 1.436(13) . ?
C37A C43A 1.546(12) . ?
C37A C41A 1.547(13) . ?
C39A H39A 0.9500 . ?
C40A C40A 1.292(12) 7_575 ?
C40A H40A 0.9500 . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
C44A H44A 0.9601 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C45A H45A 0.9600 . ?
C45A H45B 0.9600 . ?
C45A H45C 0.9600 . ?
C46A H46A 0.9600 . ?
C46A H46B 0.9600 . ?
C46A H46C 0.9600 . ?
C50A C50A 1.346(11) 7_575 ?
C50A H50A 0.9500 . ?
C36B C37B 1.399(17) . ?
C36B C36B 1.43(3) 7_575 ?
C37B C38B 1.339(18) . ?
C38B C38B 1.44(3) 7_575 ?
C38B C39B 1.482(18) . ?
C39B C40B 1.415(16) . ?
C40B C39B 1.415(16) 7_575 ?
C39 C39 1.10(4) 7_565 ?
C39 C28 1.19(2) 7_565 ?
C39 C29 1.32(2) 7_565 ?
C26 C17 0.95(2) 7_565 ?
C26 C27 1.09(2) 7_565 ?
C26 C26 1.58(4) 7_565 ?

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
N1A Dy1 N3A 118.39(18) . . ?
N1A Dy1 N2A 74.05(12) . 7_575 ?
N3A Dy1 N2A 74.66(12) . 7_575 ?
N1A Dy1 N2A 74.05(12) . . ?
N3A Dy1 N2A 74.66(12) . . ?
N2A Dy1 N2A 116.45(19) 7_575 . ?
N1A Dy1 N5A 80.15(14) . . ?
N3A Dy1 N5A 141.96(11) . . ?
N2A Dy1 N5A 80.10(13) 7_575 . ?
N2A Dy1 N5A 143.05(14) . . ?
N1A Dy1 N5A 80.15(14) . 7_575 ?
N3A Dy1 N5A 141.96(11) . 7_575 ?
N2A Dy1 N5A 143.05(14) 7_575 7_575 ?
N2A Dy1 N5A 80.10(13) . 7_575 ?
N5A Dy1 N5A 69.67(18) . 7_575 ?
N1A Dy1 N4A 142.58(10) . . ?
N3A Dy1 N4A 78.91(14) . . ?
N2A Dy1 N4A 80.11(14) 7_575 . ?
N2A Dy1 N4A 142.88(14) . . ?
N5A Dy1 N4A 68.98(13) . . ?
N5A Dy1 N4A 107.00(13) 7_575 . ?
N1A Dy1 N4A 142.58(10) . 7_575 ?
N3A Dy1 N4A 78.91(14) . 7_575 ?
N2A Dy1 N4A 142.88(14) 7_575 7_575 ?
N2A Dy1 N4A 80.11(14) . 7_575 ?
N5A Dy1 N4A 107.00(13) . 7_575 ?
N5A Dy1 N4A 68.98(13) 7_575 7_575 ?
N4A Dy1 N4A 69.51(19) . 7_575 ?
C17A N1A C17A 105.8(6) 7_575 . ?
C17A N1A Dy1 125.9(3) 7_575 . ?
C17A N1A Dy1 125.9(3) . . ?
C19A N2A C30A 106.5(4) . . ?
C19A N2A Dy1 125.0(3) . . ?
C30A N2A Dy1 123.4(3) . . ?
C28A N3A C28A 107.1(6) 7_575 . ?
C28A N3A Dy1 124.6(3) 7_575 . ?
C28A N3A Dy1 124.6(3) . . ?
C16A N4A C9A 107.7(4) . . ?
C16A N4A Dy1 125.5(3) . . ?
C9A N4A Dy1 123.2(3) . . ?
C1A N5A C8A 105.8(4) . . ?
C1A N5A Dy1 126.5(3) . . ?
C8A N5A Dy1 123.9(3) . . ?
C1A N6A C1A 124.0(6) . 7_575 ?
C8A N7A C9A 122.1(5) . . ?
C16A N8A C16A 122.4(6) . 7_575 ?
C6 C1 C9 104.5(13) . . ?
C6 C1 C2 115.7(12) . . ?
C9 C1 C2 127.0(14) . . ?
C12 C2 C3 102.2(13) . . ?
C12 C2 C1 123.4(15) . . ?
C3 C2 C1 120.0(13) . . ?
C4 C3 C2 117.3(14) . . ?
C4 C3 C14 118.2(16) . . ?
C2 C3 C14 111.8(13) . . ?
C3 C4 C5 125.5(14) . . ?
C3 C4 C16 116.8(16) . . ?
C5 C4 C16 105.0(13) . . ?
C6 C5 C4 116.7(15) . . ?
C6 C5 C15 126.7(17) . . ?
C4 C5 C15 106.0(13) . . ?
C5 C6 C1 124.6(14) . . ?
C5 C6 C7 114.5(16) . . ?
C1 C6 C7 108.1(13) . . ?
C17 C7 C8 114.8(14) . . ?
C17 C7 C6 122.6(16) . . ?
C8 C7 C6 109.0(12) . . ?
C9 C8 C24 117.5(15) . . ?
C9 C8 C7 104.5(12) . . ?
C24 C8 C7 123.4(15) . . ?
C9 C8 C40 146.3(16) . 7_565 ?
C24 C8 C40 38.9(9) . 7_565 ?
C7 C8 C40 85.6(12) . 7_565 ?
C10 C9 C8 133.3(15) . . ?
C10 C9 C1 100.5(15) . . ?
C8 C9 C1 113.9(13) . . ?
C9 C10 C11 132.9(17) . . ?
C9 C10 C19 105.7(14) . . ?
C11 C10 C19 110.2(13) . . ?
C12 C11 C10 127.4(16) . . ?
C12 C11 C21 110.8(15) . . ?
C10 C11 C21 107.6(13) . . ?
C11 C12 C2 106.1(16) . . ?
C11 C12 C13 132.3(16) . . ?
C2 C12 C13 114.1(14) . . ?
C23 C13 C12 111.1(14) . . ?
C23 C13 C14 127.1(15) . . ?
C12 C13 C14 107.4(13) . . ?
C28 C14 C13 116.4(14) . . ?
C28 C14 C3 127.8(17) . . ?
C13 C14 C3 104.4(12) . . ?
C27 C15 C30 116.3(14) . . ?
C27 C15 C5 113.4(16) . . ?
C30 C15 C5 114.2(12) . . ?
C27 C15 C37 61.5(10) . 7_565 ?
C30 C15 C37 57.4(10) . 7_565 ?
C5 C15 C37 155.5(10) . 7_565 ?
C29 C16 C30 110.4(14) . . ?
C29 C16 C4 121.2(15) . . ?
C30 C16 C4 114.1(12) . . ?
C29 C16 C34 58.7(10) . 7_565 ?
C30 C16 C34 53.1(10) . 7_565 ?
C4 C16 C34 154.1(10) . 7_565 ?
C26 C17 C7 167(3) 7_565 . ?
C26 C17 C27 48.8(16) 7_565 . ?
C7 C17 C27 118.7(16) . . ?
C26 C17 C18 65.7(15) 7_565 . ?
C7 C17 C18 123.4(14) . . ?
C27 C17 C18 111.4(14) . . ?
C26 C17 C40 111.8(18) 7_565 7_565 ?
C7 C17 C40 77.2(11) . 7_565 ?
C27 C17 C40 150.0(15) . 7_565 ?
C18 C17 C40 46.3(9) . 7_565 ?
C26 C18 C26 69.1(18) . 7_565 ?
C26 C18 C40 152.9(14) . 7_565 ?
C26 C18 C40 122.6(13) 7_565 7_565 ?
C26 C18 C40 122.6(13) . . ?
C26 C18 C40 152.9(14) 7_565 . ?
C40 C18 C40 36.2(19) 7_565 . ?
C26 C18 C17 38.5(10) . 7_565 ?
C26 C18 C17 105.5(14) 7_565 7_565 ?
C40 C18 C17 118.4(13) 7_565 7_565 ?
C40 C18 C17 84.3(12) . 7_565 ?
C26 C18 C17 105.5(14) . . ?
C26 C18 C17 38.5(10) 7_565 . ?
C40 C18 C17 84.3(12) 7_565 . ?
C40 C18 C17 118.4(13) . . ?
C17 C18 C17 135.6(18) 7_565 . ?
C19 C19 C25 66.0(10) 7_565 . ?
C19 C19 C20 66.3(9) 7_565 . ?
C25 C19 C20 131.1(19) . . ?
C19 C19 C10 155.5(9) 7_565 . ?
C25 C19 C10 122.3(15) . . ?
C20 C19 C10 98.0(12) . . ?
C21 C20 C21 57.1(19) . 7_565 ?
C21 C20 C19 154.9(18) . 7_565 ?
C21 C20 C19 121.4(12) 7_565 7_565 ?
C21 C20 C19 121.4(12) . . ?
C21 C20 C19 154.9(18) 7_565 . ?
C19 C20 C19 47.4(19) 7_565 . ?
C21 C21 C20 61.4(10) 7_565 . ?
C21 C21 C22 62.2(9) 7_565 . ?
C20 C21 C22 121.4(18) . . ?
C21 C21 C11 153.9(9) 7_565 . ?
C20 C21 C11 102.1(12) . . ?
C22 C21 C11 122.7(14) . . ?
C23 C22 C23 59.3(18) . 7_565 ?
C23 C22 C21 160.1(16) . 7_565 ?
C23 C22 C21 118.6(11) 7_565 7_565 ?
C23 C22 C21 118.6(11) . . ?
C23 C22 C21 160.1(16) 7_565 . ?
C21 C22 C21 55.7(19) 7_565 . ?
C31 C23 C23 59.3(9) . 7_565 ?
C31 C23 C13 106.9(13) . . ?
C23 C23 C13 155.5(10) 7_565 . ?
C31 C23 C22 118.8(17) . . ?
C23 C23 C22 60.4(9) 7_565 . ?
C13 C23 C22 124.2(15) . . ?
C24 C24 C40 86.7(19) 7_565 7_565 ?
C24 C24 C25 68.6(9) 7_565 . ?
C40 C24 C25 149(3) 7_565 . ?
C24 C24 C8 160.4(11) 7_565 . ?
C40 C24 C8 84(2) 7_565 . ?
C25 C24 C8 112.8(14) . . ?
C24 C24 C40 48.4(12) 7_565 . ?
C40 C24 C40 38(2) 7_565 . ?
C25 C24 C40 114.5(19) . . ?
C8 C24 C40 120.7(16) . . ?
C24 C25 C24 42.8(18) . 7_565 ?
C24 C25 C19 154(2) . 7_565 ?
C24 C25 C19 127.1(13) 7_565 7_565 ?
C24 C25 C19 127.1(13) . . ?
C24 C25 C19 154(2) 7_565 . ?
C19 C25 C19 47.9(19) 7_565 . ?
C26 C27 C15 160(2) 7_565 . ?
C26 C27 C17 41.0(13) 7_565 . ?
C15 C27 C17 123.2(16) . . ?
C26 C27 C36 64.3(13) 7_565 . ?
C15 C27 C36 120.6(15) . . ?
C17 C27 C36 101.5(12) . . ?
C26 C27 C37 112.6(17) 7_565 7_565 ?
C15 C27 C37 74.6(12) . 7_565 ?
C17 C27 C37 145.3(14) . 7_565 ?
C36 C27 C37 48.3(9) . 7_565 ?
C39 C28 C14 165(2) 7_565 . ?
C39 C28 C29 59.2(13) 7_565 . ?
C14 C28 C29 113.7(16) . . ?
C39 C28 C32 55.6(11) 7_565 . ?
C14 C28 C32 122.3(13) . . ?
C29 C28 C32 110.0(13) . . ?
C39 C29 C16 165.0(15) 7_565 . ?
C39 C29 C28 50.3(11) 7_565 . ?
C16 C29 C28 122.3(14) . . ?
C39 C29 C33 55.9(10) 7_565 . ?
C16 C29 C33 123.4(14) . . ?
C28 C29 C33 103.6(12) . . ?
C39 C29 C34 104.5(14) 7_565 7_565 ?
C16 C29 C34 76.6(11) . 7_565 ?
C28 C29 C34 148.3(14) . 7_565 ?
C33 C29 C34 48.6(8) . 7_565 ?
C16 C30 C15 99.6(11) . . ?
C16 C30 C34 79.3(13) . 7_565 ?
C15 C30 C34 163.1(14) . 7_565 ?
C16 C30 C35 127.2(15) . . ?
C15 C30 C35 122.2(14) . . ?
C34 C30 C35 51.1(9) 7_565 . ?
C16 C30 C37 164.2(14) . 7_565 ?
C15 C30 C37 76.1(12) . 7_565 ?
C34 C30 C37 100.3(12) 7_565 7_565 ?
C35 C30 C37 49.3(8) . 7_565 ?
C23 C31 C23 61.4(18) 7_565 . ?
C23 C31 C32 138.7(13) 7_565 . ?
C23 C31 C32 138.7(13) . . ?
C39 C32 C39 49.3(17) 7_565 . ?
C39 C32 C31 151.9(12) 7_565 . ?
C39 C32 C31 151.9(12) . . ?
C39 C32 C28 96.2(13) 7_565 7_565 ?
C39 C32 C28 48.0(10) . 7_565 ?
C31 C32 C28 104.7(9) . 7_565 ?
C39 C32 C28 48.0(10) 7_565 . ?
C39 C32 C28 96.2(13) . . ?
C31 C32 C28 104.7(9) . . ?
C28 C32 C28 137.5(17) 7_565 . ?
C34 C33 C34 49.4(18) 7_565 . ?
C34 C33 C39 167.8(19) 7_565 . ?
C34 C33 C39 129.2(13) . . ?
C34 C33 C39 129.2(13) 7_565 7_565 ?
C34 C33 C39 167.8(19) . 7_565 ?
C39 C33 C39 48.8(17) . 7_565 ?
C34 C33 C29 121.3(14) 7_565 7_565 ?
C34 C33 C29 73.7(11) . 7_565 ?
C39 C33 C29 55.5(11) . 7_565 ?
C39 C33 C29 103.0(13) 7_565 7_565 ?
C34 C33 C29 73.7(11) 7_565 . ?
C34 C33 C29 121.3(14) . . ?
C39 C33 C29 103.0(13) . . ?
C39 C33 C29 55.5(11) 7_565 . ?
C29 C33 C29 146.5(12) 7_565 . ?
C34 C34 C33 65.3(9) 7_565 . ?
C34 C34 C35 65.9(9) 7_565 . ?
C33 C34 C35 124.9(17) . . ?
C34 C34 C30 128.4(9) 7_565 7_565 ?
C33 C34 C30 140.7(15) . 7_565 ?
C35 C34 C30 64.6(9) . 7_565 ?
C34 C34 C29 121.1(8) 7_565 7_565 ?
C33 C34 C29 57.7(9) . 7_565 ?
C35 C34 C29 142.7(14) . 7_565 ?
C30 C34 C29 91.3(12) 7_565 7_565 ?
C34 C34 C16 151.7(6) 7_565 7_565 ?
C33 C34 C16 101.2(12) . 7_565 ?
C35 C34 C16 109.9(12) . 7_565 ?
C30 C34 C16 47.6(8) 7_565 7_565 ?
C29 C34 C16 44.7(7) 7_565 7_565 ?
C34 C35 C34 48.2(17) . 7_565 ?
C34 C35 C37 172.8(17) . 7_565 ?
C34 C35 C37 134.2(12) 7_565 7_565 ?
C34 C35 C37 134.2(12) . . ?
C34 C35 C37 172.8(17) 7_565 . ?
C37 C35 C37 42.4(18) 7_565 . ?
C34 C35 C30 64.3(11) . 7_565 ?
C34 C35 C30 111.0(14) 7_565 7_565 ?
C37 C35 C30 111.2(14) 7_565 7_565 ?
C37 C35 C30 70.1(12) . 7_565 ?
C34 C35 C30 111.0(14) . . ?
C34 C35 C30 64.3(11) 7_565 . ?
C37 C35 C30 70.1(12) 7_565 . ?
C37 C35 C30 111.2(14) . . ?
C30 C35 C30 152.5(16) 7_565 . ?
C37 C36 C37 42.7(19) . 7_565 ?
C37 C36 C26 161.5(15) . 7_565 ?
C37 C36 C26 122.6(13) 7_565 7_565 ?
C37 C36 C26 122.6(13) . . ?
C37 C36 C26 161.5(15) 7_565 . ?
C26 C36 C26 68.6(18) 7_565 . ?
C37 C36 C27 78.1(12) . 7_565 ?
C37 C36 C27 119.6(14) 7_565 7_565 ?
C26 C36 C27 111.8(14) 7_565 7_565 ?
C26 C36 C27 44.5(10) . 7_565 ?
C37 C36 C27 119.6(14) . . ?
C37 C36 C27 78.1(12) 7_565 . ?
C26 C36 C27 44.5(10) 7_565 . ?
C26 C36 C27 111.8(14) . . ?
C27 C36 C27 148.7(17) 7_565 . ?
C37 C37 C36 68.6(9) 7_565 . ?
C37 C37 C35 68.8(9) 7_565 . ?
C36 C37 C35 124.7(16) . . ?
C37 C37 C30 127.5(8) 7_565 7_565 ?
C36 C37 C30 132.3(18) . 7_565 ?
C35 C37 C30 60.6(9) . 7_565 ?
C37 C37 C27 120.9(8) 7_565 7_565 ?
C36 C37 C27 53.6(8) . 7_565 ?
C35 C37 C27 135.8(18) . 7_565 ?
C30 C37 C27 88.9(13) 7_565 7_565 ?
C37 C37 C15 151.0(7) 7_565 7_565 ?
C36 C37 C15 96.0(13) . 7_565 ?
C35 C37 C15 104.7(14) . 7_565 ?
C30 C37 C15 46.5(8) 7_565 7_565 ?
C27 C37 C15 44.0(8) 7_565 7_565 ?
C40 C40 C24 93.3(19) 7_565 7_565 ?
C40 C40 C24 48.4(12) 7_565 . ?
C24 C40 C24 45(2) 7_565 . ?
C40 C40 C18 71.9(10) 7_565 . ?
C24 C40 C18 159(2) 7_565 . ?
C24 C40 C18 118.6(17) . . ?
C40 C40 C8 145.9(9) 7_565 7_565 ?
C24 C40 C8 56.8(15) 7_565 7_565 ?
C24 C40 C8 100.1(17) . 7_565 ?
C18 C40 C8 130.7(17) . 7_565 ?
C40 C40 C17 118.7(8) 7_565 7_565 ?
C24 C40 C17 136(2) 7_565 7_565 ?
C24 C40 C17 151.2(17) . 7_565 ?
C18 C40 C17 49.4(8) . 7_565 ?
C8 C40 C17 82.0(13) 7_565 7_565 ?
C40B C41 C42 119.4(8) . 7_575 ?
C40B C41 C42 119.4(8) . . ?
C42 C41 C42 106.8(14) 7_575 . ?
C46 C42 C41 122.6(12) . . ?
C46 C42 C43 117.0(11) . . ?
C41 C42 C43 109.4(11) . . ?
C44 C43 C43 119.8(7) . 7_575 ?
C44 C43 C42 120.4(11) . . ?
C43 C43 C42 107.2(6) 7_575 . ?
C43 C44 C45 120.9(11) . . ?
C43 C44 C60 121.6(12) . . ?
C45 C44 C60 105.4(10) . . ?
C45 C45 C58 118.7(9) 7_575 . ?
C45 C45 C44 119.3(7) 7_575 . ?
C58 C45 C44 110.8(12) . . ?
C42 C46 C61 124.1(12) . . ?
C42 C46 C47 116.6(11) . . ?
C61 C46 C47 106.6(8) . . ?
C39B C47 C48 120.0(12) . . ?
C39B C47 C46 120.3(12) . . ?
C48 C47 C46 108.8(8) . . ?
C49 C48 C47 118.0(13) . . ?
C49 C48 C62 122.5(14) . . ?
C47 C48 C62 107.4(8) . . ?
C48 C49 C37B 126.0(15) . . ?
C48 C49 C50 118.8(15) . . ?
C37B C49 C50 102.1(13) . . ?
C64 C50 C51 122.0(17) . . ?
C64 C50 C49 116.6(16) . . ?
C51 C50 C49 109.4(13) . . ?
C52 C51 C36B 122.5(16) . . ?
C52 C51 C50 122.2(16) . . ?
C36B C51 C50 104.0(13) . . ?
C51 C52 C52 120.6(10) . 7_575 ?
C51 C52 C53 120.1(14) . . ?
C52 C52 C53 106.8(8) 7_575 . ?
C65 C53 C54 127.5(15) . . ?
C65 C53 C52 111.9(13) . . ?
C54 C53 C52 108.8(14) . . ?
C55 C54 C53 119.9(11) . 7_575 ?
C55 C54 C53 119.9(11) . . ?
C53 C54 C53 109(2) 7_575 . ?
C54 C55 C56 118.7(11) . 7_575 ?
C54 C55 C56 118.7(12) . . ?
C56 C55 C56 113(2) 7_575 . ?
C66 C56 C55 120.4(15) . . ?
C66 C56 C57 119.5(14) . . ?
C55 C56 C57 104.9(16) . . ?
C58 C57 C57 117.0(12) . 7_575 ?
C58 C57 C56 122.0(17) . . ?
C57 C57 C56 108.6(9) 7_575 . ?
C57 C58 C45 124.2(18) . . ?
C57 C58 C59 117.1(16) . . ?
C45 C58 C59 107.4(12) . . ?
C67 C59 C60 119.4(11) . . ?
C67 C59 C58 121.3(14) . . ?
C60 C59 C58 105.9(11) . . ?
C61 C60 C59 121.2(10) . . ?
C61 C60 C44 116.5(12) . . ?
C59 C60 C44 110.5(11) . . ?
C60 C61 C46 120.4(12) . . ?
C60 C61 C62 119.3(10) . . ?
C46 C61 C62 109.3(8) . . ?
C63 C62 C61 119.0(10) . . ?
C63 C62 C48 120.5(13) . . ?
C61 C62 C48 107.9(8) . . ?
C62 C63 C67 122.0(10) . . ?
C62 C63 C64 118.6(13) . . ?
C67 C63 C64 108.3(8) . . ?
C50 C64 C65 116.1(15) . . ?
C50 C64 C63 122.9(15) . . ?
C65 C64 C63 107.7(8) . . ?
C53 C65 C66 111.8(13) . . ?
C53 C65 C64 127.5(14) . . ?
C66 C65 C64 107.9(9) . . ?
C56 C66 C65 121.5(14) . . ?
C56 C66 C67 119.3(14) . . ?
C65 C66 C67 107.9(8) . . ?
C59 C67 C63 119.2(10) . . ?
C59 C67 C66 120.6(14) . . ?
C63 C67 C66 108.2(8) . . ?
C69 C68 C82 120.9(10) . . ?
C69 C68 C82 120.9(10) . 7_575 ?
C82 C68 C82 105.3(18) . 7_575 ?
C68 C69 C70 120.3(8) . . ?
C68 C69 C70 120.3(8) . 7_575 ?
C70 C69 C70 107.0(15) . 7_575 ?
C84 C70 C69 118.4(12) . . ?
C84 C70 C71 121.9(11) . . ?
C69 C70 C71 107.5(11) . . ?
C72 C71 C71 120.9(10) . 7_575 ?
C72 C71 C70 118.8(13) . . ?
C71 C71 C70 109.0(7) 7_575 . ?
C71 C72 C73 121.2(15) . . ?
C71 C72 C86 120.6(15) . . ?
C73 C72 C86 106.8(12) . . ?
C73 C73 C72 117.9(8) 7_575 . ?
C73 C73 C74 119.4(8) 7_575 . ?
C72 C73 C74 109.7(11) . . ?
C87 C74 C75 118.0(14) . . ?
C87 C74 C73 107.2(12) . . ?
C75 C74 C73 123.2(15) . . ?
C74 C75 C76 124.5(13) . . ?
C74 C75 C75 117.5(10) . 7_575 ?
C76 C75 C75 105.1(7) . 7_575 ?
C89 C76 C75 117.5(10) . . ?
C89 C76 C77 118.9(10) . . ?
C75 C76 C77 111.3(11) . . ?
C78 C77 C76 120.7(8) . . ?
C78 C77 C76 120.7(8) . 7_575 ?
C76 C77 C76 107.2(14) . 7_575 ?
C77 C78 C91 121.3(6) . . ?
C77 C78 C91 121.3(6) . 7_575 ?
C91 C78 C91 107.0(12) . 7_575 ?
C79 C79 C93 120.2(7) 7_575 . ?
C79 C79 C80 121.2(8) 7_575 . ?
C93 C79 C80 106.0(12) . . ?
C81 C80 C95 124.2(16) . . ?
C81 C80 C79 117.2(16) . . ?
C95 C80 C79 105.9(12) . . ?
C80 C81 C82 119.0(17) . . ?
C80 C81 C81 121.6(11) . 7_575 ?
C82 C81 C81 107.0(10) . 7_575 ?
C83 C82 C81 120.5(15) . . ?
C83 C82 C68 119.5(13) . . ?
C81 C82 C68 110.3(16) . . ?
C82 C83 C84 120.2(12) . . ?
C82 C83 C96 119.4(12) . . ?
C84 C83 C96 107.8(8) . . ?
C70 C84 C85 118.7(11) . . ?
C70 C84 C83 120.6(11) . . ?
C85 C84 C83 107.6(8) . . ?
C86 C85 C97 118.8(12) . . ?
C86 C85 C84 119.6(12) . . ?
C97 C85 C84 108.4(8) . . ?
C85 C86 C72 120.5(12) . . ?
C85 C86 C87 123.2(15) . . ?
C72 C86 C87 104.3(15) . . ?
C74 C87 C88 123.0(15) . . ?
C74 C87 C86 112.0(15) . . ?
C88 C87 C86 114.1(16) . . ?
C98 C88 C87 123.6(16) . . ?
C98 C88 C89 107.7(12) . . ?
C87 C88 C89 116.6(15) . . ?
C76 C89 C90 120.3(9) . . ?
C76 C89 C88 120.3(12) . . ?
C90 C89 C88 108.1(12) . . ?
C91 C90 C89 121.2(9) . . ?
C91 C90 C99 117.3(12) . . ?
C89 C90 C99 109.3(11) . . ?
C90 C91 C78 117.6(9) . . ?
C90 C91 C92 120.7(9) . . ?
C78 C91 C92 108.4(9) . . ?
C93 C92 C92 120.6(8) . 7_575 ?
C93 C92 C91 119.8(10) . . ?
C92 C92 C91 108.0(6) 7_575 . ?
C92 C93 C94 119.5(12) . . ?
C92 C93 C79 119.2(13) . . ?
C94 C93 C79 110.2(11) . . ?
C99 C94 C93 122.2(13) . . ?
C99 C94 C95 116.8(15) . . ?
C93 C94 C95 107.8(15) . . ?
C96 C95 C80 115.4(15) . . ?
C96 C95 C94 123.6(17) . . ?
C80 C95 C94 110.1(15) . . ?
C95 C96 C97 116.8(13) . . ?
C95 C96 C83 121.2(14) . . ?
C97 C96 C83 107.7(8) . . ?
C85 C97 C98 118.8(13) . . ?
C85 C97 C96 108.5(8) . . ?
C98 C97 C96 123.5(13) . . ?
C88 C98 C97 121.3(15) . . ?
C88 C98 C99 110.7(13) . . ?
C97 C98 C99 115.3(14) . . ?
C94 C99 C90 120.4(13) . . ?
C94 C99 C98 124.0(13) . . ?
C90 C99 C98 104.2(13) . . ?
N6A C1A N5A 127.0(4) . . ?
N6A C1A C2A 121.9(4) . . ?
N5A C1A C2A 110.9(4) . . ?
C3A C2A C7A 121.3(5) . . ?
C3A C2A C1A 132.5(5) . . ?
C7A C2A C1A 106.1(4) . . ?
C2A C3A C4A 117.7(5) . . ?
C2A C3A H3A 121.2 . . ?
C4A C3A H3A 121.2 . . ?
C3A C4A C5A 121.1(5) . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A H4A 119.5 . . ?
C6A C5A C4A 121.1(6) . . ?
C6A C5A H5A 119.5 . . ?
C4A C5A H5A 119.5 . . ?
C5A C6A C7A 117.8(5) . . ?
C5A C6A H6A 121.1 . . ?
C7A C6A H6A 121.1 . . ?
C2A C7A C6A 121.0(5) . . ?
C2A C7A C8A 106.0(5) . . ?
C6A C7A C8A 132.8(5) . . ?
N7A C8A N5A 128.3(5) . . ?
N7A C8A C7A 120.2(5) . . ?
N5A C8A C7A 111.0(4) . . ?
N7A C9A N4A 129.0(5) . . ?
N7A C9A C10A 120.9(5) . . ?
N4A C9A C10A 109.5(4) . . ?
C11A C10A C15A 121.4(5) . . ?
C11A C10A C9A 132.6(5) . . ?
C15A C10A C9A 105.9(5) . . ?
C12A C11A C10A 117.7(6) . . ?
C12A C11A H11A 121.2 . . ?
C10A C11A H11A 121.2 . . ?
C11A C12A C13A 121.2(6) . . ?
C11A C12A H12A 119.4 . . ?
C13A C12A H12A 119.4 . . ?
C12A C13A C14A 121.8(6) . . ?
C12A C13A H13A 119.1 . . ?
C14A C13A H13A 119.1 . . ?
C15A C14A C13A 117.3(6) . . ?
C15A C14A H14A 121.4 . . ?
C13A C14A H14A 121.4 . . ?
C14A C15A C10A 120.7(6) . . ?
C14A C15A C16A 133.0(6) . . ?
C10A C15A C16A 106.3(5) . . ?
N8A C16A N4A 128.8(5) . . ?
N8A C16A C15A 120.2(5) . . ?
N4A C16A C15A 110.6(5) . . ?
N1A C17A C18A 126.4(5) . . ?
N1A C17A C50A 109.8(4) . . ?
C18A C17A C50A 123.4(4) . . ?
C17A C18A C19A 125.2(5) . . ?
C17A C18A C21A 116.8(4) . . ?
C19A C18A C21A 117.3(4) . . ?
N2A C19A C18A 125.4(5) . . ?
N2A C19A C20A 109.9(4) . . ?
C18A C19A C20A 124.4(5) . . ?
C39A C20A C19A 108.4(5) . . ?
C39A C20A H20A 125.8 . . ?
C19A C20A H20A 125.8 . . ?
C22A C21A C26A 117.0(5) . . ?
C22A C21A C18A 122.5(5) . . ?
C26A C21A C18A 120.3(5) . . ?
C21A C22A C23A 121.6(6) . . ?
C21A C22A H22A 119.2 . . ?
C23A C22A H22A 119.2 . . ?
C24A C23A C22A 121.3(6) . . ?
C24A C23A H23A 119.4 . . ?
C22A C23A H23A 119.4 . . ?
C25A C24A C23A 116.3(6) . . ?
C25A C24A C27A 121.1(6) . . ?
C23A C24A C27A 121.8(6) . . ?
C26A C25A C24A 122.4(6) . . ?
C26A C25A H25A 118.8 . . ?
C24A C25A H25A 118.8 . . ?
C25A C26A C21A 121.3(6) . . ?
C25A C26A H26A 119.3 . . ?
C21A C26A H26A 119.3 . . ?
C44A C27A C45A 117.4(9) . . ?
C44A C27A C24A 110.7(6) . . ?
C45A C27A C24A 112.7(7) . . ?
C44A C27A C46A 102.6(8) . . ?
C45A C27A C46A 103.1(9) . . ?
C24A C27A C46A 109.2(9) . . ?
N3A C28A C29A 127.0(5) . . ?
N3A C28A C40A 108.4(5) . . ?
C29A C28A C40A 124.4(5) . . ?
C30A C29A C28A 124.8(5) 7_575 . ?
C30A C29A C31A 116.3(5) 7_575 . ?
C28A C29A C31A 118.5(5) . . ?
N2A C30A C29A 126.7(5) . 7_575 ?
N2A C30A C39A 108.9(5) . . ?
C29A C30A C39A 124.1(5) 7_575 . ?
C36A C31A C32A 115.8(6) . . ?
C36A C31A C29A 124.6(5) . . ?
C32A C31A C29A 119.4(5) . . ?
C33A C32A C31A 120.6(7) . . ?
C33A C32A H32A 119.7 . . ?
C31A C32A H32A 119.7 . . ?
C34A C33A C32A 122.1(7) . . ?
C34A C33A H33A 118.9 . . ?
C32A C33A H33A 118.9 . . ?
C35A C34A C33A 116.7(6) . . ?
C35A C34A C37A 122.8(6) . . ?
C33A C34A C37A 120.5(6) . . ?
C34A C35A C36A 121.0(7) . . ?
C34A C35A H35A 119.5 . . ?
C36A C35A H35A 119.5 . . ?
C31A C36A C35A 123.7(7) . . ?
C31A C36A H36A 118.1 . . ?
C35A C36A H36A 118.1 . . ?
C42A C37A C34A 116.5(6) . . ?
C42A C37A C43A 109.0(8) . . ?
C34A C37A C43A 106.8(6) . . ?
C42A C37A C41A 109.0(8) . . ?
C34A C37A C41A 111.8(6) . . ?
C43A C37A C41A 102.8(7) . . ?
C20A C39A C30A 106.3(5) . . ?
C20A C39A H39A 126.9 . . ?
C30A C39A H39A 126.9 . . ?
C40A C40A C28A 108.0(3) 7_575 . ?
C40A C40A H40A 126.0 7_575 . ?
C28A C40A H40A 126.0 . . ?
C37A C41A H41A 108.8 . . ?
C37A C41A H41B 110.5 . . ?
H41A C41A H41B 109.5 . . ?
C37A C41A H41C 109.1 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C37A C42A H42A 109.8 . . ?
C37A C42A H42B 109.7 . . ?
H42A C42A H42B 109.5 . . ?
C37A C42A H42C 108.8 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C37A C43A H43A 109.4 . . ?
C37A C43A H43B 110.1 . . ?
H43A C43A H43B 109.5 . . ?
C37A C43A H43C 109.0 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C27A C44A H44A 109.7 . . ?
C27A C44A H44B 109.3 . . ?
H44A C44A H44B 109.5 . . ?
C27A C44A H44C 109.4 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C27A C45A H45A 109.5 . . ?
C27A C45A H45B 109.2 . . ?
H45A C45A H45B 109.5 . . ?
C27A C45A H45C 109.8 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C27A C46A H46A 109.7 . . ?
C27A C46A H46B 110.0 . . ?
H46A C46A H46B 109.5 . . ?
C27A C46A H46C 108.7 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C50A C50A C17A 107.3(3) 7_575 . ?
C50A C50A H50A 126.3 7_575 . ?
C17A C50A H50A 126.3 . . ?
C51 C36B C37B 114.7(14) . . ?
C51 C36B C36B 116.8(9) . 7_575 ?
C37B C36B C36B 117.0(9) . 7_575 ?
C38B C37B C36B 124.9(15) . . ?
C38B C37B C49 113.8(13) . . ?
C36B C37B C49 109.7(14) . . ?
C37B C38B C38B 118.0(9) . 7_575 ?
C37B C38B C39B 122.9(14) . . ?
C38B C38B C39B 107.2(8) 7_575 . ?
C47 C39B C40B 119.8(12) . . ?
C47 C39B C38B 119.0(12) . . ?
C40B C39B C38B 107.9(13) . . ?
C41 C40B C39B 121.0(9) . 7_575 ?
C41 C40B C39B 121.0(9) . . ?
C39B C40B C39B 109.8(16) 7_575 . ?
C39 C39 C28 139.1(12) 7_565 7_565 ?
C39 C39 C32 65.3(8) 7_565 . ?
C28 C39 C32 76.4(12) 7_565 . ?
C39 C39 C29 131.8(11) 7_565 7_565 ?
C28 C39 C29 70.5(14) 7_565 7_565 ?
C32 C39 C29 137.5(18) . 7_565 ?
C39 C39 C33 65.6(9) 7_565 . ?
C28 C39 C33 133.9(19) 7_565 . ?
C32 C39 C33 123.9(16) . . ?
C29 C39 C33 68.6(11) 7_565 . ?
C17 C26 C27 90(2) 7_565 7_565 ?
C17 C26 C18 75.8(14) 7_565 . ?
C27 C26 C18 154.0(19) 7_565 . ?
C17 C26 C36 148(3) 7_565 . ?
C27 C26 C36 71.2(13) 7_565 . ?
C18 C26 C36 109.7(16) . . ?
C17 C26 C26 127.7(15) 7_565 7_565 ?
C27 C26 C26 125.2(13) 7_565 7_565 ?
C18 C26 C26 55.4(9) . 7_565 ?
C36 C26 C26 55.7(9) . 7_565 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        63.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.981
_refine_diff_density_min         -3.902
_refine_diff_density_rms         0.133
# 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 0.500 -0.007 0.000 2522 1054 ' '
2 0.026 0.750 0.042 24 2 ' '
3 0.309 0.750 0.059 23 3 ' '
4 0.316 0.250 0.102 20 2 ' '
5 0.000 0.238 0.500 2522 1066 ' '
6 0.816 0.250 0.398 20 3 ' '
7 0.809 0.750 0.441 23 3 ' '
8 0.526 0.750 0.458 24 3 ' '
9 0.474 0.250 0.542 24 2 ' '
10 0.191 0.250 0.559 23 2 ' '
11 0.184 0.750 0.602 20 2 ' '
12 0.683 0.750 0.898 20 2 ' '
13 0.691 0.250 0.941 23 3 ' '
14 0.974 0.250 0.958 24 3 ' '
_platon_squeeze_details          
;
;

#===END

