# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_l6sab
_database_code_depnum_ccdc_archive 'CCDC 1405208'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H51 N9'
_chemical_formula_sum            'C36 H51 N9'

_chemical_formula_weight         609.85

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.180(4)
_cell_length_b                   9.051(3)
_cell_length_c                   15.766(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.68(3)
_cell_angle_gamma                90
_cell_volume                     1626.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1477
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      67.98

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.594
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  
;
Xcalibur PX kappa-geometry diffractometer with an Onyx 
CCD camera 
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10816
_diffrn_reflns_av_unetI/netI     0.1695
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.996
_diffrn_reflns_theta_max         68.054
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_point_group_measured_fraction_full 0.800
_reflns_number_total             4731
_reflns_number_gt                2423
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.509
_reflns_Friedel_fraction_max     0.578
_reflns_Friedel_fraction_full    0.579

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND, Ver. 3.2 (K. Brandenburg, 2014)'
_computing_publication_material  ?

_refine_special_details          
;
C-bonded H atoms were included from geometry, and were refined using 
a riding model, with C-H = 0.95-1.00 A, and with Uiso(H) = 1.2Ueq(C). 
Amine H atoms were found in difference Fourier maps, and were refined 
isotropically with N-H distances restrained to 0.900(2) A, and with 
Uiso(H) = 1.2Ueq(N), and then they were constrained to ride on their 
parent atoms (AFIX 3 instruction in SHELXL-2013). 
 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4731
_refine_ls_number_parameters     406
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_restrained_S_all      0.848
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.0361(4) 0.6369(5) 0.7389(3) 0.0245(12) Uani 1 1 d . . . . .
N2 N 0.0828(4) 0.3017(5) 0.8438(3) 0.0258(12) Uani 1 1 d D . . . .
H2N H 0.0565 0.2751 0.7850 0.031 Uiso 1 1 d DR U . . .
N3 N 0.2704(4) 0.0849(5) 0.9387(3) 0.0240(12) Uani 1 1 d D . . . .
H3N H 0.2767 0.1823 0.9300 0.029 Uiso 1 1 d DR U . . .
N4 N 0.4456(4) 0.2007(5) 0.8858(3) 0.0230(12) Uani 1 1 d . . . . .
N5 N 0.6152(4) 0.5062(5) 0.8385(4) 0.0289(13) Uani 1 1 d D . . . .
H5N H 0.6553 0.5249 0.8974 0.035 Uiso 1 1 d DR U . . .
N6 N 0.4498(5) 0.5467(6) 0.6385(4) 0.0357(14) Uani 1 1 d D . . . .
H6N H 0.3894 0.6039 0.6388 0.043 Uiso 1 1 d DR U . . .
N7 N 0.2666(4) 0.6710(5) 0.4821(3) 0.0251(12) Uani 1 1 d . . . . .
N8 N -0.0096(4) 0.7259(5) 0.3743(3) 0.0275(13) Uani 1 1 d D . . . .
H8N H 0.0144 0.6316 0.3856 0.033 Uiso 1 1 d DR U . . .
N9 N -0.1139(4) 0.8563(5) 0.5356(3) 0.0308(13) Uani 1 1 d D . . . .
H9N H -0.1535 0.9381 0.5095 0.037 Uiso 1 1 d DR U . . .
C1 C 0.1915(6) 0.6819(7) 0.7398(4) 0.0301(16) Uani 1 1 d . . . . .
H1 H 0.2688 0.6982 0.7402 0.036 Uiso 1 1 calc R U . . .
C2 C 0.1699(5) 0.5748(7) 0.7948(4) 0.0287(16) Uani 1 1 d . . . . .
H2 H 0.2319 0.5150 0.8328 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0545(5) 0.5560(6) 0.7934(4) 0.0233(14) Uani 1 1 d . . . . .
C4 C 0.0278(5) 0.4417(6) 0.8524(4) 0.0258(15) Uani 1 1 d . . . . .
H4A H 0.0582 0.4747 0.9164 0.031 Uiso 1 1 calc R U . . .
H4B H -0.0581 0.4283 0.8339 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0686(5) 0.1822(7) 0.9024(4) 0.0266(15) Uani 1 1 d . . . . .
H5 H 0.0997 0.2185 0.9664 0.032 Uiso 1 1 calc R U . . .
C6 C -0.0506(5) 0.1168(7) 0.8856(5) 0.0377(18) Uani 1 1 d . . . . .
H6A H -0.1049 0.1434 0.8242 0.045 Uiso 1 1 calc R U . . .
H6B H -0.0834 0.1548 0.9306 0.045 Uiso 1 1 calc R U . . .
C7 C -0.0352(5) -0.0544(6) 0.8945(4) 0.0299(16) Uani 1 1 d . . . . .
H7A H -0.0758 -0.0957 0.9336 0.036 Uiso 1 1 calc R U . . .
H7B H -0.0661 -0.1027 0.8343 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0976(5) -0.0743(6) 0.9378(4) 0.0253(15) Uani 1 1 d . . . . .
H8A H 0.1244 -0.0641 1.0045 0.030 Uiso 1 1 calc R U . . .
H8B H 0.1225 -0.1717 0.9224 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1441(5) 0.0512(6) 0.8953(4) 0.0234(14) Uani 1 1 d . . . . .
H9 H 0.1269 0.0283 0.8298 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3482(5) -0.0145(6) 0.9125(4) 0.0246(14) Uani 1 1 d . . . . .
H10A H 0.3077 -0.0489 0.8495 0.029 Uiso 1 1 calc R U . . .
H10B H 0.3665 -0.1021 0.9527 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4603(5) 0.0623(6) 0.9190(4) 0.0235(14) Uani 1 1 d . . . . .
C12 C 0.5679(5) -0.0056(7) 0.9504(4) 0.0279(15) Uani 1 1 d . . . . .
H12 H 0.5759 -0.1029 0.9746 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6632(5) 0.0694(7) 0.9463(4) 0.0310(16) Uani 1 1 d . . . . .
H13 H 0.7390 0.0260 0.9700 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6492(5) 0.2093(6) 0.9075(4) 0.0276(15) Uani 1 1 d . . . . .
H14 H 0.7136 0.2600 0.9002 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5387(5) 0.2724(7) 0.8798(4) 0.0257(15) Uani 1 1 d . . . . .
C16 C 0.5108(5) 0.4247(6) 0.8403(4) 0.0286(15) Uani 1 1 d . . . . .
H16A H 0.4536 0.4168 0.7776 0.034 Uiso 1 1 calc R U . . .
H16B H 0.4733 0.4818 0.8762 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5824(5) 0.6471(6) 0.7892(4) 0.0291(16) Uani 1 1 d . . . . .
H17 H 0.5148 0.6932 0.8015 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6874(5) 0.7533(6) 0.8161(5) 0.0335(17) Uani 1 1 d . . . . .
H18A H 0.7592 0.7029 0.8153 0.040 Uiso 1 1 calc R U . . .
H18B H 0.7025 0.7956 0.8771 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6472(6) 0.8735(7) 0.7422(5) 0.0399(19) Uani 1 1 d . . . . .
H19A H 0.7146 0.9106 0.7272 0.048 Uiso 1 1 calc R U . . .
H19B H 0.6112 0.9575 0.7630 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5557(6) 0.7984(6) 0.6582(5) 0.0385(18) Uani 1 1 d . . . . .
H20A H 0.4771 0.8433 0.6440 0.046 Uiso 1 1 calc R U . . .
H20B H 0.5793 0.8072 0.6044 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5555(6) 0.6355(6) 0.6867(4) 0.0313(16) Uani 1 1 d . . . . .
H21 H 0.6239 0.5858 0.6777 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4347(6) 0.5110(7) 0.5427(4) 0.0335(16) Uani 1 1 d . . . . .
H22A H 0.3939 0.4147 0.5268 0.040 Uiso 1 1 calc R U . . .
H22B H 0.5133 0.4994 0.5382 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3670(5) 0.6242(6) 0.4737(4) 0.0258(15) Uani 1 1 d . . . . .
C24 C 0.4051(5) 0.6721(6) 0.4052(4) 0.0284(15) Uani 1 1 d . . . . .
H24 H 0.4762 0.6354 0.4013 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3384(5) 0.7738(6) 0.3427(4) 0.0313(16) Uani 1 1 d . . . . .
H25 H 0.3620 0.8078 0.2947 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2352(5) 0.8248(7) 0.3524(4) 0.0302(16) Uani 1 1 d . . . . .
H26 H 0.1880 0.8966 0.3118 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2026(5) 0.7695(6) 0.4220(4) 0.0268(15) Uani 1 1 d . . . . .
C28 C 0.0897(5) 0.8177(7) 0.4320(4) 0.0300(16) Uani 1 1 d . . . . .
H28A H 0.0964 0.8085 0.4962 0.036 Uiso 1 1 calc R U . . .
H28B H 0.0746 0.9228 0.4142 0.036 Uiso 1 1 calc R U . . .
C29 C -0.1203(5) 0.7635(7) 0.3854(4) 0.0272(15) Uani 1 1 d . . . . .
H29 H -0.1331 0.8723 0.3758 0.033 Uiso 1 1 calc R U . . .
C30 C -0.2215(5) 0.6842(7) 0.3150(4) 0.0352(17) Uani 1 1 d . . . . .
H30A H -0.1984 0.5829 0.3045 0.042 Uiso 1 1 calc R U . . .
H30B H -0.2476 0.7386 0.2568 0.042 Uiso 1 1 calc R U . . .
C31 C -0.3187(5) 0.6803(7) 0.3556(4) 0.0354(17) Uani 1 1 d . . . . .
H31A H -0.3585 0.7772 0.3495 0.042 Uiso 1 1 calc R U . . .
H31B H -0.3777 0.6033 0.3263 0.042 Uiso 1 1 calc R U . . .
C32 C -0.2519(5) 0.6436(7) 0.4537(4) 0.0333(17) Uani 1 1 d . . . . .
H32A H -0.2408 0.5355 0.4620 0.040 Uiso 1 1 calc R U . . .
H32B H -0.2945 0.6798 0.4926 0.040 Uiso 1 1 calc R U . . .
C33 C -0.1306(5) 0.7236(7) 0.4778(4) 0.0276(15) Uani 1 1 d . . . . .
H33 H -0.0672 0.6512 0.5092 0.033 Uiso 1 1 calc R U . . .
C34 C -0.1201(6) 0.8263(7) 0.6263(4) 0.0344(17) Uani 1 1 d . . . . .
H34A H -0.1916 0.7681 0.6194 0.041 Uiso 1 1 calc R U . . .
H34B H -0.1254 0.9208 0.6562 0.041 Uiso 1 1 calc R U . . .
C35 C -0.0125(6) 0.7414(6) 0.6850(4) 0.0289(16) Uani 1 1 d . . . . .
C36 C 0.0980(5) 0.7648(6) 0.6842(4) 0.0288(15) Uani 1 1 d . . . . .
H36 H 0.1107 0.8380 0.6455 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C3 1.350(7) . ?
N1 C35 1.367(7) . ?
N2 C4 1.461(6) . ?
N2 C5 1.472(7) . ?
N2 H2N 0.8997 . ?
N3 C10 1.467(6) . ?
N3 C9 1.478(7) . ?
N3 H3N 0.8996 . ?
N4 C15 1.339(7) . ?
N4 C11 1.345(7) . ?
N5 C17 1.473(7) . ?
N5 C16 1.478(7) . ?
N5 H5N 0.8999 . ?
N6 C21 1.479(8) . ?
N6 C22 1.492(8) . ?
N6 H6N 0.9009 . ?
N7 C27 1.334(7) . ?
N7 C23 1.344(7) . ?
N8 C29 1.460(7) . ?
N8 C28 1.484(7) . ?
N8 H8N 0.9000 . ?
N9 C33 1.478(7) . ?
N9 C34 1.484(7) . ?
N9 H9N 0.9001 . ?
C1 C2 1.387(8) . ?
C1 C36 1.387(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.408(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.502(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.502(8) . ?
C5 C9 1.528(7) . ?
C5 H5 1.0000 . ?
C6 C7 1.562(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.528(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.525(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C10 C11 1.503(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.372(8) . ?
C12 C13 1.367(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.501(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.535(8) . ?
C17 C21 1.536(8) . ?
C17 H17 1.0000 . ?
C18 C19 1.542(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.554(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.542(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 1.0000 . ?
C22 C23 1.509(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.388(8) . ?
C24 C25 1.383(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.504(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.517(8) . ?
C29 C33 1.548(8) . ?
C29 H29 1.0000 . ?
C30 C31 1.532(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.509(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.567(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 1.0000 . ?
C34 C35 1.520(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.367(8) . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C35 117.9(5) . . ?
C4 N2 C5 114.8(5) . . ?
C4 N2 H2N 108.7 . . ?
C5 N2 H2N 111.8 . . ?
C10 N3 C9 114.4(4) . . ?
C10 N3 H3N 117.4 . . ?
C9 N3 H3N 105.2 . . ?
C15 N4 C11 118.7(5) . . ?
C17 N5 C16 111.5(5) . . ?
C17 N5 H5N 109.2 . . ?
C16 N5 H5N 103.4 . . ?
C21 N6 C22 114.3(5) . . ?
C21 N6 H6N 104.4 . . ?
C22 N6 H6N 108.7 . . ?
C27 N7 C23 117.6(5) . . ?
C29 N8 C28 112.5(5) . . ?
C29 N8 H8N 116.5 . . ?
C28 N8 H8N 105.8 . . ?
C33 N9 C34 113.8(5) . . ?
C33 N9 H9N 116.8 . . ?
C34 N9 H9N 113.0 . . ?
C2 C1 C36 118.5(6) . . ?
C2 C1 H1 120.7 . . ?
C36 C1 H1 120.7 . . ?
C1 C2 C3 118.9(6) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
N1 C3 C2 122.1(6) . . ?
N1 C3 C4 117.5(5) . . ?
C2 C3 C4 120.4(5) . . ?
N2 C4 C3 109.5(5) . . ?
N2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 C6 119.9(5) . . ?
N2 C5 C9 108.5(5) . . ?
C6 C5 C9 104.5(5) . . ?
N2 C5 H5 107.8 . . ?
C6 C5 H5 107.8 . . ?
C9 C5 H5 107.8 . . ?
C5 C6 C7 107.3(5) . . ?
C5 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
C8 C7 C6 103.4(5) . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
C9 C8 C7 102.4(5) . . ?
C9 C8 H8A 111.3 . . ?
C7 C8 H8A 111.3 . . ?
C9 C8 H8B 111.3 . . ?
C7 C8 H8B 111.3 . . ?
H8A C8 H8B 109.2 . . ?
N3 C9 C8 116.0(5) . . ?
N3 C9 C5 111.1(5) . . ?
C8 C9 C5 102.7(5) . . ?
N3 C9 H9 108.9 . . ?
C8 C9 H9 108.9 . . ?
C5 C9 H9 108.9 . . ?
N3 C10 C11 111.0(5) . . ?
N3 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N4 C11 C12 122.5(6) . . ?
N4 C11 C10 114.3(5) . . ?
C12 C11 C10 123.1(5) . . ?
C13 C12 C11 118.6(6) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 120.0(6) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 118.0(6) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
N4 C15 C14 122.1(6) . . ?
N4 C15 C16 113.7(5) . . ?
C14 C15 C16 124.2(6) . . ?
N5 C16 C15 113.4(5) . . ?
N5 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
N5 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N5 C17 C18 110.6(5) . . ?
N5 C17 C21 114.4(5) . . ?
C18 C17 C21 100.4(5) . . ?
N5 C17 H17 110.3 . . ?
C18 C17 H17 110.3 . . ?
C21 C17 H17 110.3 . . ?
C17 C18 C19 102.8(5) . . ?
C17 C18 H18A 111.2 . . ?
C19 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
C19 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
C18 C19 C20 106.0(5) . . ?
C18 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
C18 C19 H19B 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C21 C20 C19 104.1(5) . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
N6 C21 C17 113.6(5) . . ?
N6 C21 C20 117.4(6) . . ?
C17 C21 C20 102.7(5) . . ?
N6 C21 H21 107.5 . . ?
C17 C21 H21 107.5 . . ?
C20 C21 H21 107.5 . . ?
N6 C22 C23 115.0(5) . . ?
N6 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
N6 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
N7 C23 C24 123.0(6) . . ?
N7 C23 C22 115.4(6) . . ?
C24 C23 C22 121.6(6) . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 117.8(6) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C27 C26 C25 119.2(6) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N7 C27 C26 123.1(6) . . ?
N7 C27 C28 116.4(6) . . ?
C26 C27 C28 120.5(6) . . ?
N8 C28 C27 110.5(5) . . ?
N8 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
N8 C29 C30 110.4(5) . . ?
N8 C29 C33 116.4(5) . . ?
C30 C29 C33 105.3(5) . . ?
N8 C29 H29 108.2 . . ?
C30 C29 H29 108.2 . . ?
C33 C29 H29 108.2 . . ?
C29 C30 C31 104.7(5) . . ?
C29 C30 H30A 110.8 . . ?
C31 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
C31 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C32 C31 C30 102.5(5) . . ?
C32 C31 H31A 111.3 . . ?
C30 C31 H31A 111.3 . . ?
C32 C31 H31B 111.3 . . ?
C30 C31 H31B 111.3 . . ?
H31A C31 H31B 109.2 . . ?
C31 C32 C33 105.6(5) . . ?
C31 C32 H32A 110.6 . . ?
C33 C32 H32A 110.6 . . ?
C31 C32 H32B 110.6 . . ?
C33 C32 H32B 110.6 . . ?
H32A C32 H32B 108.8 . . ?
N9 C33 C29 110.6(5) . . ?
N9 C33 C32 116.0(5) . . ?
C29 C33 C32 105.2(5) . . ?
N9 C33 H33 108.3 . . ?
C29 C33 H33 108.3 . . ?
C32 C33 H33 108.3 . . ?
N9 C34 C35 110.7(5) . . ?
N9 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
N9 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 N1 122.5(6) . . ?
C36 C35 C34 123.8(6) . . ?
N1 C35 C34 113.7(5) . . ?
C35 C36 C1 120.1(6) . . ?
C35 C36 H36 119.9 . . ?
C1 C36 H36 119.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N N8 0.90 2.41 3.305(7) 171.5 2_546
N3 H3N N2 0.90 2.52 2.983(7) 112.9 .
N5 H5N N3 0.90 2.48 3.366(7) 169.4 2_657
N6 H6N N7 0.90 2.47 2.906(8) 110.1 .
N9 H9N N7 0.90 2.55 3.358(6) 150.4 2_556
C16 H16A N6 0.99 2.47 3.196(8) 129.5 .
C30 H30B N4 0.99 2.68 3.375(8) 127.9 2_556

_refine_diff_density_max         0.193
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.050

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_prl6snab
_database_code_depnum_ccdc_archive 'CCDC 1405209'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H51 N9 Pr, 3(N O3), 1.5(C2 H3 N), 1.2(H2 O)'
_chemical_formula_sum            'C39 H57.90 N13.50 O10.20 Pr'
_chemical_formula_weight         1019.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.139(3)
_cell_length_b                   18.968(6)
_cell_length_c                   46.829(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14336(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26672
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      31.75

_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             6324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.087
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;
Xcalibur R kappa-geometry diffractometer with a Ruby 
CCD camera 
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77426
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_theta_min         2.734
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20901
_reflns_number_gt                17040
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND, Ver. 3.2 (K. Brandenburg, 2014)'
_computing_publication_material  ?

_refine_special_details          
;
C-bonded and N-bonded H atoms were included from geometry, and were 
refined using a riding model, with C-H = 0.95-1.00 A, N-H = 1.00 A, 
and with Uiso(H) = 1.2Ueq(C,N) for CH, CH2 and NH, or Uiso(H) = 1.5Ueq(C) 
for CH3. 

There are two crystallographically independent complex cations: A - lying 
in general position, and B - in a special position, on a 2-fold axis 
(passing through the Pr(III) cation, pyridine N1, C1 atoms, and 
cyclopentane C19 atom). Cation B is slightly disordered and was refined 
with one pyridine ring, and one cyclopentane ring in two positions each, 
with site occupation factors = 0.5 (for two sites of py ring) and 
0.60(8)/0.40(8) (for cyclopentane). 

Four from five nitrates lie in general positions. 
Two from them are disordered into two sites and were refined with 
occupancy factors 0.637(15)/0.363(15) and 0.709(14)/0.291(14). 
The fifth NO3- is located on a 2-fold axis. 
 
All three acetonitrile positions are partially occupied. Two of them 
are additionally disordered and were refined with occupancy factors 
0.941(15), 0.338(5)/0.338(5)/0.162(5)/0.162(5) (for four positions), 
and 0.180(8)/0.180(8) (for two positions). 

Positions of water molecules are partially occupied. Their O atoms were 
refined with (an)isotropic thermal parameters. Their H atoms were not found 
in the Fourier maps. The finally accepted formula is 
[PrL](NO3)3, 1.5CH3CN, 1.2H2O. However, the amount of solvent molecules 
should be treated as a rough approximation. 

Geometrical restraint (SAME, SADI instructions in SHELXL-2013), 
restraints on anisotropic displacement parameters (SIMU), 
and constraints on the fractional coordinates and anisotropic displacement 
parameters (EXYZ and EADP instructions) were applied in the refinement 
procedures of the disordered nitrates, if appropriate. SAME was also used 
for the complex cation B and the partially occupied acetonitrile molecules. 

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0898P)²+15.0135P] 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     SHELXL
_refine_ls_extinction_coef       0.00060(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 6869 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.012(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         20901
_refine_ls_number_parameters     926
_refine_ls_number_restraints     221
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.055
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1A Pr 0.27325(2) 0.26278(2) 0.32561(2) 0.04067(11) Uani 1 1 d . . . . .
N1A N 0.2526(4) 0.1766(4) 0.28229(12) 0.0502(15) Uani 1 1 d D . . . .
C1A C 0.2365(7) 0.0841(5) 0.23674(18) 0.068(2) Uani 1 1 d D . . . .
H1A H 0.2312 0.0522 0.2212 0.082 Uiso 1 1 calc R U . . .
C2A C 0.1934(6) 0.0732(5) 0.26187(18) 0.062(2) Uani 1 1 d D . . . .
H2A1 H 0.1576 0.0338 0.2637 0.074 Uiso 1 1 calc R U . . .
C3A C 0.2027(4) 0.1202(5) 0.28435(14) 0.0537(19) Uani 1 1 d D . . . .
C35A C 0.2946(5) 0.1874(5) 0.25795(15) 0.058(2) Uani 1 1 d D . . . .
C36A C 0.2865(6) 0.1411(5) 0.23478(16) 0.063(2) Uani 1 1 d D . . . .
H36A H 0.3162 0.1499 0.2176 0.075 Uiso 1 1 calc R U . . .
C4A C 0.1543(5) 0.1124(5) 0.31218(16) 0.060(2) Uani 1 1 d D . . . .
H4A1 H 0.1035 0.1415 0.3112 0.072 Uiso 1 1 calc R U . . .
H4A2 H 0.1373 0.0626 0.3145 0.072 Uiso 1 1 calc R U . . .
N2A N 0.2035(4) 0.1340(4) 0.33718(13) 0.0486(14) Uani 1 1 d . . . . .
H2A H 0.1638 0.1411 0.3533 0.058 Uiso 1 1 calc R U . . .
N3A N 0.3819(3) 0.1629(4) 0.33711(13) 0.0467(14) Uani 1 1 d . . . . .
H3A H 0.3938 0.1671 0.3580 0.056 Uiso 1 1 calc R U . . .
N4A N 0.4312(3) 0.2975(3) 0.32563(12) 0.0433(12) Uani 1 1 d . . . . .
N5A N 0.3138(4) 0.3932(4) 0.34227(12) 0.0457(13) Uani 1 1 d . . . . .
H5A H 0.2658 0.4251 0.3384 0.055 Uiso 1 1 calc R U . . .
N6A N 0.2665(3) 0.2761(4) 0.38199(11) 0.0453(13) Uani 1 1 d . . . . .
H6A H 0.3178 0.2546 0.3902 0.054 Uiso 1 1 calc R U . . .
N7A N 0.1263(3) 0.2747(4) 0.35004(12) 0.0478(14) Uani 1 1 d . . . . .
N8A N 0.1554(4) 0.3275(4) 0.29696(12) 0.0501(15) Uani 1 1 d . . . . .
H8A H 0.1577 0.3777 0.3034 0.060 Uiso 1 1 calc R U . . .
N9A N 0.3249(4) 0.3108(4) 0.27386(11) 0.0466(14) Uani 1 1 d . . . . .
H9A H 0.3744 0.3414 0.2772 0.056 Uiso 1 1 calc R U . . .
C5A C 0.2673(5) 0.0828(4) 0.34723(15) 0.0497(16) Uani 1 1 d . . . . .
H5A1 H 0.2764 0.0936 0.3679 0.060 Uiso 1 1 calc R U . . .
C6A C 0.2530(5) 0.0036(5) 0.34564(18) 0.0598(19) Uani 1 1 d . . . . .
H6A1 H 0.2382 -0.0112 0.3260 0.072 Uiso 1 1 calc R U . . .
H6A2 H 0.2087 -0.0114 0.3589 0.072 Uiso 1 1 calc R U . . .
C7A C 0.3368(6) -0.0262(5) 0.3545(2) 0.065(2) Uani 1 1 d . . . . .
H7A1 H 0.3480 -0.0714 0.3447 0.078 Uiso 1 1 calc R U . . .
H7A2 H 0.3388 -0.0341 0.3754 0.078 Uiso 1 1 calc R U . . .
C8A C 0.4013(6) 0.0319(5) 0.3452(2) 0.065(2) Uani 1 1 d . . . . .
H8A1 H 0.4339 0.0482 0.3619 0.078 Uiso 1 1 calc R U . . .
H8A2 H 0.4398 0.0131 0.3307 0.078 Uiso 1 1 calc R U . . .
C9A C 0.3502(5) 0.0920(4) 0.33300(15) 0.0481(16) Uani 1 1 d . . . . .
H9A1 H 0.3432 0.0838 0.3120 0.058 Uiso 1 1 calc R U . . .
C10A C 0.4622(4) 0.1727(4) 0.32271(18) 0.0494(16) Uani 1 1 d . . . . .
H10A H 0.4569 0.1594 0.3023 0.059 Uiso 1 1 calc R U . . .
H10B H 0.5041 0.1416 0.3316 0.059 Uiso 1 1 calc R U . . .
C11A C 0.4900(4) 0.2481(4) 0.32491(15) 0.0448(15) Uani 1 1 d . . . . .
C12A C 0.5753(4) 0.2640(5) 0.32554(16) 0.0500(15) Uani 1 1 d . . . . .
H12A H 0.6160 0.2279 0.3247 0.060 Uiso 1 1 calc R U . . .
C13A C 0.5977(5) 0.3351(5) 0.32744(19) 0.059(2) Uani 1 1 d . . . . .
H13A H 0.6544 0.3482 0.3283 0.070 Uiso 1 1 calc R U . . .
C14A C 0.5362(5) 0.3865(5) 0.32799(17) 0.0553(18) Uani 1 1 d . . . . .
H14A H 0.5506 0.4350 0.3291 0.066 Uiso 1 1 calc R U . . .
C15A C 0.4538(4) 0.3664(4) 0.32690(16) 0.0455(15) Uani 1 1 d . . . . .
C16A C 0.3862(5) 0.4203(4) 0.32696(17) 0.0518(16) Uani 1 1 d . . . . .
H16A H 0.4061 0.4639 0.3363 0.062 Uiso 1 1 calc R U . . .
H16B H 0.3706 0.4319 0.3071 0.062 Uiso 1 1 calc R U . . .
C17A C 0.3303(4) 0.3928(4) 0.37363(15) 0.0482(16) Uani 1 1 d . . . . .
H17A H 0.3854 0.3702 0.3770 0.058 Uiso 1 1 calc R U . . .
C18A C 0.3300(6) 0.4656(6) 0.38830(17) 0.068(2) Uani 1 1 d . . . . .
H18A H 0.2848 0.4956 0.3808 0.081 Uiso 1 1 calc R U . . .
H18B H 0.3835 0.4901 0.3856 0.081 Uiso 1 1 calc R U . . .
C19A C 0.3156(7) 0.4469(6) 0.42019(18) 0.072(3) Uani 1 1 d . . . . .
H19A H 0.3680 0.4515 0.4310 0.086 Uiso 1 1 calc R U . . .
H19B H 0.2741 0.4792 0.4287 0.086 Uiso 1 1 calc R U . . .
C20A C 0.2841(7) 0.3703(5) 0.42132(17) 0.069(3) Uani 1 1 d . . . . .
H20A H 0.2335 0.3667 0.4332 0.082 Uiso 1 1 calc R U . . .
H20B H 0.3270 0.3385 0.4292 0.082 Uiso 1 1 calc R U . . .
C21A C 0.2651(5) 0.3515(4) 0.38992(14) 0.0472(15) Uani 1 1 d . . . . .
H21A H 0.2094 0.3711 0.3850 0.057 Uiso 1 1 calc R U . . .
C22A C 0.1936(4) 0.2394(5) 0.39452(13) 0.0451(14) Uani 1 1 d . . . . .
H22A H 0.1868 0.2536 0.4147 0.054 Uiso 1 1 calc R U . . .
H22B H 0.2025 0.1878 0.3939 0.054 Uiso 1 1 calc R U . . .
C23A C 0.1166(4) 0.2582(4) 0.37791(13) 0.0419(14) Uani 1 1 d . . . . .
C24A C 0.0388(4) 0.2553(4) 0.39076(15) 0.0496(17) Uani 1 1 d . . . . .
H24A H 0.0333 0.2430 0.4103 0.059 Uiso 1 1 calc R U . . .
C25A C -0.0301(4) 0.2707(5) 0.37454(16) 0.0544(17) Uani 1 1 d . . . . .
H25A H -0.0837 0.2691 0.3829 0.065 Uiso 1 1 calc R U . . .
C26A C -0.0213(4) 0.2883(5) 0.34624(17) 0.0554(18) Uani 1 1 d . . . . .
H26A H -0.0682 0.2997 0.3349 0.066 Uiso 1 1 calc R U . . .
C27A C 0.0581(4) 0.2888(5) 0.33465(15) 0.0492(17) Uani 1 1 d . . . . .
C28A C 0.0701(4) 0.3040(6) 0.30308(16) 0.059(2) Uani 1 1 d . . . . .
H28A H 0.0580 0.2609 0.2919 0.071 Uiso 1 1 calc R U . . .
H28B H 0.0306 0.3411 0.2970 0.071 Uiso 1 1 calc R U . . .
C29A C 0.1725(5) 0.3293(6) 0.26607(15) 0.058(2) Uani 1 1 d . . . . .
H29A H 0.1671 0.2805 0.2582 0.070 Uiso 1 1 calc R U . . .
C30A C 0.1177(6) 0.3804(7) 0.24796(19) 0.073(3) Uani 1 1 d . . . . .
H30A H 0.0687 0.3555 0.2402 0.088 Uiso 1 1 calc R U . . .
H30B H 0.0986 0.4208 0.2596 0.088 Uiso 1 1 calc R U . . .
C31A C 0.1760(6) 0.4055(8) 0.2235(2) 0.083(3) Uani 1 1 d . . . . .
H31A H 0.1528 0.3919 0.2047 0.099 Uiso 1 1 calc R U . . .
H31B H 0.1821 0.4574 0.2240 0.099 Uiso 1 1 calc R U . . .
C32A C 0.2609(6) 0.3694(6) 0.22821(16) 0.068(3) Uani 1 1 d . . . . .
H32A H 0.2652 0.3249 0.2173 0.081 Uiso 1 1 calc R U . . .
H32B H 0.3072 0.4010 0.2228 0.081 Uiso 1 1 calc R U . . .
C33A C 0.2594(5) 0.3558(5) 0.26046(14) 0.0531(19) Uani 1 1 d . . . . .
H33A H 0.2634 0.4030 0.2698 0.064 Uiso 1 1 calc R U . . .
C34A C 0.3525(5) 0.2499(5) 0.25646(15) 0.057(2) Uani 1 1 d . . . . .
H34A H 0.4081 0.2351 0.2630 0.069 Uiso 1 1 calc R U . . .
H34B H 0.3575 0.2651 0.2363 0.069 Uiso 1 1 calc R U . . .
Pr1B Pr -0.02250(3) 0.5000 0.5000 0.04502(14) Uani 1 2 d S T P . .
N1B N -0.1857(5) 0.4923(8) 0.4967(3) 0.055(3) Uiso 0.5 1 d D . P A -1
C1B C -0.3574(7) 0.4897(11) 0.4943(4) 0.089(7) Uiso 0.5 1 d D . P A -1
H1B H -0.4161 0.4873 0.4930 0.106 Uiso 0.5 1 calc R U P A -1
C2B C -0.3144(7) 0.4464(11) 0.5129(4) 0.079(7) Uiso 0.5 1 d D . P A -1
H2B1 H -0.3429 0.4116 0.5236 0.095 Uiso 0.5 1 calc R U P A -1
C3B C -0.2292(6) 0.4541(8) 0.5156(3) 0.046(3) Uiso 0.5 1 d D . P A -1
C3C C -0.2268(9) 0.5327(14) 0.4779(5) 0.107(12) Uiso 0.5 1 d D . P A -1
C2C C -0.3136(8) 0.5355(11) 0.4781(5) 0.078(6) Uiso 0.5 1 d D . P A -1
H2C H -0.3417 0.5695 0.4668 0.094 Uiso 0.5 1 calc R U P A -1
C4B C -0.1794(5) 0.4148(6) 0.5383(2) 0.086(3) Uani 1 1 d D . . . .
H4B1 H -0.1702 0.4461 0.5549 0.103 Uiso 1 1 calc R U . A .
H4B2 H -0.2113 0.3733 0.5449 0.103 Uiso 1 1 calc R U . . .
N2B N -0.0982(4) 0.3913(4) 0.52672(16) 0.0571(16) Uani 1 1 d . . . . .
H2B H -0.0625 0.3764 0.5431 0.069 Uiso 1 1 calc R U . . .
N3B N -0.0528(4) 0.3943(4) 0.46572(15) 0.0584(17) Uani 1 1 d . . . . .
H3B H -0.0020 0.3641 0.4664 0.070 Uiso 1 1 calc R U . . .
N4B N 0.0271(4) 0.5086(4) 0.44525(13) 0.0561(16) Uani 1 1 d . . . . .
N5B N 0.1165(4) 0.5719(4) 0.48761(12) 0.0476(14) Uani 1 1 d . . . . .
H5B H 0.1255 0.6081 0.5028 0.057 Uiso 1 1 calc R U . . .
C5B C -0.1042(7) 0.3300(5) 0.5059(3) 0.078(3) Uani 1 1 d D . . . .
H5B1 H -0.0496 0.3051 0.5064 0.094 Uiso 1 1 calc R U . B 1
C6B C -0.1720(9) 0.2728(7) 0.5113(3) 0.098(3) Uani 0.60(8) 1 d D U P C 1
H6B1 H -0.1596 0.2437 0.5283 0.118 Uiso 0.60(8) 1 calc R U P C 1
H6B2 H -0.2279 0.2938 0.5132 0.118 Uiso 0.60(8) 1 calc R U P C 1
C7B C -0.163(2) 0.2321(13) 0.4841(3) 0.089(8) Uiso 0.60(8) 1 d D U P C 1
H7B1 H -0.2169 0.2128 0.4782 0.107 Uiso 0.60(8) 1 calc R U P C 1
H7B2 H -0.1241 0.1922 0.4872 0.107 Uiso 0.60(8) 1 calc R U P C 1
C8B C -0.1292(10) 0.2797(8) 0.4612(3) 0.108(4) Uani 0.60(8) 1 d D U P C 1
H8B1 H -0.0752 0.2624 0.4540 0.130 Uiso 0.60(8) 1 calc R U P C 1
H8B2 H -0.1684 0.2829 0.4450 0.130 Uiso 0.60(8) 1 calc R U P C 1
C6C C -0.1720(9) 0.2728(7) 0.5113(3) 0.098(3) Uani 0.40(8) 1 d . U P C 2
H6C1 H -0.1511 0.2349 0.5239 0.118 Uiso 0.40(8) 1 calc R U P C 2
H6C2 H -0.2223 0.2938 0.5199 0.118 Uiso 0.40(8) 1 calc R U P C 2
C7C C -0.189(3) 0.246(3) 0.4822(4) 0.132(12) Uiso 0.40(8) 1 d D U P C 2
H7C1 H -0.2465 0.2576 0.4767 0.158 Uiso 0.40(8) 1 calc R U P C 2
H7C2 H -0.1823 0.1943 0.4818 0.158 Uiso 0.40(8) 1 calc R U P C 2
C8C C -0.1292(10) 0.2797(8) 0.4612(3) 0.108(4) Uani 0.40(8) 1 d . U P C 2
H8C1 H -0.0761 0.2538 0.4600 0.130 Uiso 0.40(8) 1 calc R U P C 2
H8C2 H -0.1537 0.2842 0.4419 0.130 Uiso 0.40(8) 1 calc R U P C 2
C9B C -0.1199(7) 0.3493(6) 0.4755(2) 0.075(3) Uani 1 1 d D . . . .
H9B H -0.1733 0.3758 0.4742 0.090 Uiso 1 1 calc R U . C 1
C10B C -0.0636(6) 0.4140(6) 0.43498(19) 0.071(3) Uani 1 1 d . . . . .
H10C H -0.0610 0.3710 0.4230 0.086 Uiso 1 1 calc R U . . .
H10D H -0.1187 0.4358 0.4323 0.086 Uiso 1 1 calc R U . . .
C11B C 0.0004(5) 0.4630(5) 0.42594(17) 0.060(2) Uani 1 1 d . . . . .
C12B C 0.0330(7) 0.4627(7) 0.39763(18) 0.074(3) Uani 1 1 d . . . . .
H12B H 0.0152 0.4282 0.3843 0.089 Uiso 1 1 calc R U . . .
C13B C 0.0875(8) 0.5102(8) 0.3902(2) 0.088(4) Uani 1 1 d . . . . .
H13B H 0.1081 0.5108 0.3712 0.105 Uiso 1 1 calc R U . . .
C14B C 0.1155(7) 0.5595(7) 0.40963(18) 0.077(3) Uani 1 1 d . . . . .
H14B H 0.1550 0.5941 0.4042 0.093 Uiso 1 1 calc R U . . .
C15B C 0.0842(6) 0.5573(5) 0.43763(17) 0.058(2) Uani 1 1 d . . . . .
C16B C 0.1105(6) 0.6082(5) 0.45981(17) 0.059(2) Uani 1 1 d . . . . .
H16C H 0.1649 0.6285 0.4547 0.071 Uiso 1 1 calc R U . . .
H16D H 0.0697 0.6471 0.4611 0.071 Uiso 1 1 calc R U . . .
C17B C 0.1886(4) 0.5237(4) 0.48732(14) 0.0449(15) Uani 1 1 d . . . . .
H17B H 0.1852 0.4939 0.4698 0.054 Uiso 1 1 calc R U . . .
C18B C 0.2730(5) 0.5560(6) 0.4886(2) 0.067(2) Uani 1 1 d . . . . .
H18C H 0.2912 0.5710 0.4693 0.080 Uiso 1 1 calc R U . . .
H18D H 0.2731 0.5977 0.5013 0.080 Uiso 1 1 calc R U . . .
C19B C 0.3290(8) 0.5000 0.5000 0.088(5) Uani 1 2 d S T P . .
H19C H 0.3647 0.5191 0.5154 0.106 Uiso 0.5 1 calc R U P . .
H19D H 0.3648 0.4809 0.4846 0.106 Uiso 0.5 1 calc R U P . .
N1 N -0.0523(4) 0.2957(4) 0.59185(13) 0.0592(17) Uani 1 1 d D . . . .
O1 O -0.0093(5) 0.2925(5) 0.56991(15) 0.101(3) Uani 1 1 d D . . . .
O2 O -0.1054(4) 0.3412(4) 0.59485(14) 0.078(2) Uani 1 1 d D . . . .
O3 O -0.0430(4) 0.2484(4) 0.61022(12) 0.077(2) Uani 1 1 d D . . . .
N2 N 0.1132(5) 0.2634(5) 0.47338(14) 0.0599(17) Uani 1 1 d . . . . .
O4 O 0.1095(4) 0.3212(4) 0.46120(15) 0.0695(17) Uani 1 1 d . . . . .
O5 O 0.1182(7) 0.2645(6) 0.50025(17) 0.117(3) Uani 1 1 d . . . . .
O6 O 0.1158(5) 0.2084(4) 0.46050(13) 0.0743(19) Uani 1 1 d . . . . .
N3 N 0.1292(6) 0.5261(5) 0.3155(2) 0.054(3) Uiso 0.637(15) 1 d D U P D 1
O7 O 0.1629(7) 0.4706(4) 0.3235(3) 0.079(3) Uiso 0.637(15) 1 d D U P D 1
O8 O 0.1452(5) 0.5827(4) 0.32667(19) 0.052(2) Uiso 0.637(15) 1 d D U P D 1
O9 O 0.0767(6) 0.5214(5) 0.29589(19) 0.068(3) Uiso 0.637(15) 1 d D . P D 1
N30 N 0.1284(7) 0.5037(8) 0.3146(4) 0.051(4) Uiso 0.363(15) 1 d D U P D 2
O70 O 0.2000(8) 0.4796(8) 0.3135(4) 0.060(5) Uiso 0.363(15) 1 d D U P D 2
O80 O 0.1163(12) 0.5656(8) 0.3206(5) 0.084(6) Uiso 0.363(15) 1 d D U P D 2
O90 O 0.0698(10) 0.4605(12) 0.3139(7) 0.142(13) Uiso 0.363(15) 1 d D . P D 2
N4 N 0.0617(6) 0.0443(5) 0.3801(2) 0.073(3) Uani 0.709(14) 1 d D U P E 1
O10 O 0.1173(6) 0.0770(6) 0.3928(2) 0.085(4) Uani 0.709(14) 1 d D U P E 1
O11 O 0.0341(6) 0.0656(7) 0.3573(2) 0.101(4) Uani 0.709(14) 1 d D U P E 1
O12 O 0.0397(8) -0.0141(5) 0.3900(3) 0.113(5) Uani 0.709(14) 1 d D . P E 1
N40 N 0.0241(18) 0.0847(16) 0.3671(6) 0.092(7) Uiso 0.291(14) 1 d D U P E 2
O100 O 0.070(2) 0.099(2) 0.3877(6) 0.115(9) Uiso 0.291(14) 1 d D U P E 2
O110 O 0.024(3) 0.122(2) 0.3456(7) 0.19(2) Uiso 0.291(14) 1 d D . P E 2
O120 O -0.031(3) 0.040(3) 0.3710(12) 0.31(5) Uiso 0.291(14) 1 d D . P E 2
N5 N 0.5000 0.4134(6) 0.2500 0.049(2) Uani 1 2 d S T P . .
O13 O 0.5000 0.3493(7) 0.2500 0.090(3) Uani 1 2 d S T P . .
O14 O 0.4397(3) 0.4446(4) 0.25994(14) 0.0667(16) Uani 1 1 d . . . . .
N1S N -0.1562(8) 0.1404(6) 0.4150(2) 0.098(4) Uani 0.941(15) 1 d D U P . .
C1S C -0.0984(8) 0.1176(7) 0.4269(3) 0.085(4) Uani 0.941(15) 1 d D U P . .
C2S C -0.0259(8) 0.0909(8) 0.4411(3) 0.091(4) Uani 0.941(15) 1 d D . P . .
H2S1 H 0.0234 0.1146 0.4335 0.137 Uiso 0.941(15) 1 calc R U P . .
H2S2 H -0.0214 0.0401 0.4378 0.137 Uiso 0.941(15) 1 calc R U P . .
H2S3 H -0.0302 0.1000 0.4616 0.137 Uiso 0.941(15) 1 calc R U P . .
N2S N -0.2164(17) 0.2425(11) 0.3230(6) 0.063(6) Uiso 0.338(5) 1 d D U P F 1
C3S C -0.196(3) 0.1913(13) 0.3353(6) 0.076(8) Uiso 0.338(5) 1 d D U P F 1
C4S C -0.167(2) 0.1225(13) 0.3434(7) 0.073(8) Uiso 0.338(5) 1 d D U P F 1
H4S1 H -0.2140 0.0919 0.3478 0.110 Uiso 0.338(5) 1 calc R U P F 1
H4S2 H -0.1314 0.1268 0.3604 0.110 Uiso 0.338(5) 1 calc R U P F 1
H4S3 H -0.1347 0.1021 0.3277 0.110 Uiso 0.338(5) 1 calc R U P F 1
N2X N -0.219(2) 0.2448(13) 0.3324(8) 0.087(9) Uiso 0.338(5) 1 d D U P F 2
C3X C -0.187(2) 0.1897(13) 0.3303(6) 0.073(7) Uiso 0.338(5) 1 d D U P F 2
C4X C -0.1406(16) 0.1251(11) 0.3335(6) 0.054(6) Uiso 0.338(5) 1 d D U P F 2
H4X1 H -0.1003 0.1210 0.3180 0.082 Uiso 0.338(5) 1 calc R U P F 2
H4X2 H -0.1788 0.0850 0.3329 0.082 Uiso 0.338(5) 1 calc R U P F 2
H4X3 H -0.1115 0.1256 0.3519 0.082 Uiso 0.338(5) 1 calc R U P F 2
N2Y N 0.494(4) 0.6741(18) 0.2606(10) 0.074(12) Uiso 0.162(5) 1 d D U P F -3
C3Y C 0.488(3) 0.6212(17) 0.2734(9) 0.063(10) Uiso 0.162(5) 1 d D U P F -3
C4Y C 0.4663(19) 0.5653(15) 0.2929(6) 0.023(6) Uiso 0.162(5) 1 d D U P F -3
H4Y1 H 0.4197 0.5802 0.3048 0.035 Uiso 0.162(5) 1 calc R U P F -3
H4Y2 H 0.5142 0.5546 0.3050 0.035 Uiso 0.162(5) 1 calc R U P F -3
H4Y3 H 0.4507 0.5232 0.2821 0.035 Uiso 0.162(5) 1 calc R U P F -3
N2Z N 0.485(2) 0.6942(16) 0.2561(7) 0.039(7) Uiso 0.162(5) 1 d D U P F -4
C3Z C 0.472(5) 0.6512(16) 0.2735(8) 0.088(12) Uiso 0.162(5) 1 d D U P F -4
C4Z C 0.459(3) 0.5882(17) 0.2901(8) 0.040(9) Uiso 0.162(5) 1 d D U P F -4
H4Z1 H 0.4174 0.5976 0.3050 0.060 Uiso 0.162(5) 1 calc R U P F -4
H4Z2 H 0.5109 0.5738 0.2989 0.060 Uiso 0.162(5) 1 calc R U P F -4
H4Z3 H 0.4384 0.5504 0.2776 0.060 Uiso 0.162(5) 1 calc R U P F -4
N3S N 0.250(3) -0.1373(19) 0.3907(13) 0.091(14) Uiso 0.180(8) 1 d D U P G 1
C5S C 0.221(3) -0.1938(16) 0.3926(9) 0.054(9) Uiso 0.180(8) 1 d D U P G 1
C6S C 0.174(3) -0.256(2) 0.3996(13) 0.073(13) Uiso 0.180(8) 1 d D U P G 1
H6S1 H 0.1486 -0.2507 0.4184 0.109 Uiso 0.180(8) 1 calc R U P G 1
H6S2 H 0.2115 -0.2971 0.3999 0.109 Uiso 0.180(8) 1 calc R U P G 1
H6S3 H 0.1310 -0.2638 0.3852 0.109 Uiso 0.180(8) 1 calc R U P G 1
N3X N 0.173(2) -0.2723(16) 0.3906(8) 0.055(9) Uiso 0.180(8) 1 d D U P G 2
C5X C 0.210(2) -0.2190(15) 0.3914(8) 0.054(9) Uiso 0.180(8) 1 d D U P G 2
C6X C 0.263(3) -0.160(2) 0.3973(13) 0.074(13) Uiso 0.180(8) 1 d D U P G 2
H6X1 H 0.3174 -0.1772 0.4036 0.111 Uiso 0.180(8) 1 calc R U P G 2
H6X2 H 0.2385 -0.1309 0.4124 0.111 Uiso 0.180(8) 1 calc R U P G 2
H6X3 H 0.2698 -0.1316 0.3800 0.111 Uiso 0.180(8) 1 calc R U P G 2
O1W O 0.0000 0.6081(9) 0.2500 0.103(4) Uani 1 2 d S T P . .
O2W O 0.2336(16) -0.0574(14) 0.4226(5) 0.061(5) Uiso 0.25 1 d . U P H 1
O20W O 0.2278(15) -0.0199(12) 0.4201(5) 0.053(5) Uiso 0.25 1 d . U P I 2
O3W O 0.025(2) 0.1351(17) 0.5302(7) 0.083(7) Uiso 0.25 1 d . U P J 1
O30W O -0.029(2) 0.1232(16) 0.5195(7) 0.081(7) Uiso 0.25 1 d . U P K 2
O31W O 0.012(2) 0.122(2) 0.5719(9) 0.101(10) Uiso 0.25 1 d . . P L 3


_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
Pr1A N1A 2.626(6) . ?
Pr1A N8A 2.632(6) . ?
Pr1A N4A 2.633(5) . ?
Pr1A N3A 2.637(6) . ?
Pr1A N7A 2.642(5) . ?
Pr1A N6A 2.655(5) . ?
Pr1A N5A 2.674(7) . ?
Pr1A N9A 2.720(6) . ?
Pr1A N2A 2.743(7) . ?
N1A C35A 1.342(9) . ?
N1A C3A 1.344(9) . ?
C1A C36A 1.353(13) . ?
C1A C2A 1.382(13) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.387(10) . ?
C2A H2A1 0.9500 . ?
C3A C4A 1.526(10) . ?
C35A C36A 1.402(11) . ?
C35A C34A 1.511(12) . ?
C36A H36A 0.9500 . ?
C4A N2A 1.473(9) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
N2A C5A 1.491(10) . ?
N2A H2A 1.0000 . ?
N3A C9A 1.452(10) . ?
N3A C10A 1.472(9) . ?
N3A H3A 1.0000 . ?
N4A C11A 1.335(9) . ?
N4A C15A 1.359(10) . ?
N5A C16A 1.464(9) . ?
N5A C17A 1.492(9) . ?
N5A H5A 1.0000 . ?
N6A C21A 1.478(10) . ?
N6A C22A 1.487(9) . ?
N6A H6A 1.0000 . ?
N7A C27A 1.343(8) . ?
N7A C23A 1.351(8) . ?
N8A C29A 1.473(9) . ?
N8A C28A 1.475(9) . ?
N8A H8A 1.0000 . ?
N9A C34A 1.481(10) . ?
N9A C33A 1.497(10) . ?
N9A H9A 1.0000 . ?
C5A C9A 1.506(10) . ?
C5A C6A 1.522(13) . ?
C5A H5A1 1.0000 . ?
C6A C7A 1.524(13) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.578(14) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A C9A 1.518(12) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A H9A1 1.0000 . ?
C10A C11A 1.502(11) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.409(8) . ?
C12A C13A 1.399(13) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.392(13) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.384(9) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.493(11) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C21A 1.517(10) . ?
C17A C18A 1.542(12) . ?
C17A H17A 1.0000 . ?
C18A C19A 1.552(12) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.541(13) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.543(10) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A H21A 1.0000 . ?
C22A C23A 1.509(9) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.394(9) . ?
C24A C25A 1.378(10) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.374(11) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.392(10) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.518(10) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A C33A 1.512(11) . ?
C29A C30A 1.562(12) . ?
C29A H29A 1.0000 . ?
C30A C31A 1.556(13) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.547(15) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.532(10) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A H33A 1.0000 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
Pr1B N3B 2.615(7) . ?
Pr1B N3B 2.615(7) 3_566 ?
Pr1B N1B 2.642(8) . ?
Pr1B N5B 2.688(7) 3_566 ?
Pr1B N5B 2.688(7) . ?
Pr1B N4B 2.691(7) . ?
Pr1B N4B 2.691(7) 3_566 ?
Pr1B N2B 2.703(7) . ?
Pr1B N2B 2.703(7) 3_566 ?
N1B C3C 1.343(10) . ?
N1B C3B 1.344(10) . ?
C1B C2C 1.353(13) . ?
C1B C2B 1.383(13) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.388(11) . ?
C2B H2B1 0.9500 . ?
C3B C4B 1.526(10) . ?
C3C C2C 1.402(11) . ?
C3C C4B 1.465(19) 3_566 ?
C2C H2C 0.9500 . ?
C4B N2B 1.488(11) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
N2B C5B 1.522(12) . ?
N2B H2B 1.0000 . ?
N3B C9B 1.452(12) . ?
N3B C10B 1.497(12) . ?
N3B H3B 1.0000 . ?
N4B C11B 1.323(11) . ?
N4B C15B 1.352(12) . ?
N5B C16B 1.476(9) . ?
N5B C17B 1.479(10) . ?
N5B H5B 1.0000 . ?
C5B C9B 1.490(16) . ?
C5B C6B 1.560(14) . ?
C5B H5B1 1.0000 . ?
C6B C7B 1.495(18) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.504(18) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B C9B 1.490(18) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C9B H9B 1.0000 . ?
C10B C11B 1.453(14) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.427(13) . ?
C12B C13B 1.306(18) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.383(17) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.406(12) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.480(13) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C17B 1.490(14) 3_566 ?
C17B C18B 1.496(11) . ?
C17B H17B 1.0000 . ?
C18B C19B 1.494(13) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C18B 1.494(13) 3_566 ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
N1 O2 1.224(8) . ?
N1 O1 1.241(7) . ?
N1 O3 1.252(7) . ?
N2 O6 1.206(10) . ?
N2 O4 1.237(11) . ?
N2 O5 1.261(10) . ?
N3 O8 1.223(8) . ?
N3 O7 1.243(7) . ?
N3 O9 1.252(7) . ?
N30 O80 1.224(8) . ?
N30 O70 1.243(7) . ?
N30 O90 1.252(7) . ?
N4 O11 1.224(8) . ?
N4 O10 1.242(7) . ?
N4 O12 1.252(7) . ?
N40 O110 1.225(8) . ?
N40 O100 1.243(7) . ?
N40 O120 1.253(7) . ?
N5 O13 1.215(15) . ?
N5 O14 1.231(8) 4_655 ?
N5 O14 1.231(8) . ?
N1S C1S 1.170(13) . ?
C1S C2S 1.438(14) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.173(13) . ?
C3S C4S 1.441(15) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N2X C3X 1.173(13) . ?
C3X C4X 1.440(15) . ?
C4X H4X1 0.9800 . ?
C4X H4X2 0.9800 . ?
C4X H4X3 0.9800 . ?
N2Y C3Y 1.173(13) . ?
C3Y C4Y 1.441(15) . ?
C4Y H4Y1 0.9800 . ?
C4Y H4Y2 0.9800 . ?
C4Y H4Y3 0.9800 . ?
N2Z C3Z 1.173(13) . ?
C3Z C4Z 1.440(15) . ?
C4Z H4Z1 0.9800 . ?
C4Z H4Z2 0.9800 . ?
C4Z H4Z3 0.9800 . ?
N3S C5S 1.173(13) . ?
C5S C6S 1.440(15) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
N3X C5X 1.173(13) . ?
C5X C6X 1.440(15) . ?
C6X H6X1 0.9800 . ?
C6X H6X2 0.9800 . ?
C6X H6X3 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
N1A Pr1A N8A 78.7(2) . . ?
N1A Pr1A N4A 106.17(19) . . ?
N8A Pr1A N4A 125.7(2) . . ?
N1A Pr1A N3A 78.2(2) . . ?
N8A Pr1A N3A 156.9(2) . . ?
N4A Pr1A N3A 62.3(2) . . ?
N1A Pr1A N7A 105.89(19) . . ?
N8A Pr1A N7A 62.11(18) . . ?
N4A Pr1A N7A 147.94(19) . . ?
N3A Pr1A N7A 124.7(2) . . ?
N1A Pr1A N6A 145.3(2) . . ?
N8A Pr1A N6A 115.68(19) . . ?
N4A Pr1A N6A 90.89(17) . . ?
N3A Pr1A N6A 83.83(19) . . ?
N7A Pr1A N6A 61.62(17) . . ?
N1A Pr1A N5A 146.27(19) . . ?
N8A Pr1A N5A 84.0(2) . . ?
N4A Pr1A N5A 62.08(19) . . ?
N3A Pr1A N5A 116.21(19) . . ?
N7A Pr1A N5A 90.8(2) . . ?
N6A Pr1A N5A 68.40(19) . . ?
N1A Pr1A N9A 63.8(2) . . ?
N8A Pr1A N9A 67.12(18) . . ?
N4A Pr1A N9A 67.64(18) . . ?
N3A Pr1A N9A 102.61(19) . . ?
N7A Pr1A N9A 129.22(18) . . ?
N6A Pr1A N9A 150.10(19) . . ?
N5A Pr1A N9A 82.83(19) . . ?
N1A Pr1A N2A 63.04(19) . . ?
N8A Pr1A N2A 102.7(2) . . ?
N4A Pr1A N2A 128.29(19) . . ?
N3A Pr1A N2A 65.99(19) . . ?
N7A Pr1A N2A 67.8(2) . . ?
N6A Pr1A N2A 82.62(19) . . ?
N5A Pr1A N2A 150.01(18) . . ?
N9A Pr1A N2A 126.86(19) . . ?
C35A N1A C3A 119.0(6) . . ?
C35A N1A Pr1A 119.8(5) . . ?
C3A N1A Pr1A 121.1(4) . . ?
C36A C1A C2A 118.5(8) . . ?
C36A C1A H1A 120.8 . . ?
C2A C1A H1A 120.8 . . ?
C1A C2A C3A 119.8(8) . . ?
C1A C2A H2A1 120.1 . . ?
C3A C2A H2A1 120.1 . . ?
N1A C3A C2A 121.4(7) . . ?
N1A C3A C4A 116.5(6) . . ?
C2A C3A C4A 122.1(7) . . ?
N1A C35A C36A 121.0(8) . . ?
N1A C35A C34A 118.1(7) . . ?
C36A C35A C34A 120.9(7) . . ?
C1A C36A C35A 120.3(8) . . ?
C1A C36A H36A 119.9 . . ?
C35A C36A H36A 119.9 . . ?
N2A C4A C3A 112.1(6) . . ?
N2A C4A H4A1 109.2 . . ?
C3A C4A H4A1 109.2 . . ?
N2A C4A H4A2 109.2 . . ?
C3A C4A H4A2 109.2 . . ?
H4A1 C4A H4A2 107.9 . . ?
C4A N2A C5A 116.1(7) . . ?
C4A N2A Pr1A 108.2(5) . . ?
C5A N2A Pr1A 111.1(4) . . ?
C4A N2A H2A 107.0 . . ?
C5A N2A H2A 107.0 . . ?
Pr1A N2A H2A 107.0 . . ?
C9A N3A C10A 111.5(6) . . ?
C9A N3A Pr1A 113.8(4) . . ?
C10A N3A Pr1A 113.6(5) . . ?
C9A N3A H3A 105.7 . . ?
C10A N3A H3A 105.7 . . ?
Pr1A N3A H3A 105.7 . . ?
C11A N4A C15A 119.1(6) . . ?
C11A N4A Pr1A 120.9(4) . . ?
C15A N4A Pr1A 120.0(4) . . ?
C16A N5A C17A 109.9(6) . . ?
C16A N5A Pr1A 112.2(5) . . ?
C17A N5A Pr1A 109.0(5) . . ?
C16A N5A H5A 108.5 . . ?
C17A N5A H5A 108.5 . . ?
Pr1A N5A H5A 108.5 . . ?
C21A N6A C22A 110.0(6) . . ?
C21A N6A Pr1A 110.0(4) . . ?
C22A N6A Pr1A 112.3(4) . . ?
C21A N6A H6A 108.1 . . ?
C22A N6A H6A 108.1 . . ?
Pr1A N6A H6A 108.1 . . ?
C27A N7A C23A 118.0(6) . . ?
C27A N7A Pr1A 121.4(4) . . ?
C23A N7A Pr1A 120.2(4) . . ?
C29A N8A C28A 111.9(6) . . ?
C29A N8A Pr1A 112.1(5) . . ?
C28A N8A Pr1A 115.8(5) . . ?
C29A N8A H8A 105.3 . . ?
C28A N8A H8A 105.3 . . ?
Pr1A N8A H8A 105.3 . . ?
C34A N9A C33A 115.2(6) . . ?
C34A N9A Pr1A 108.7(5) . . ?
C33A N9A Pr1A 110.3(4) . . ?
C34A N9A H9A 107.4 . . ?
C33A N9A H9A 107.4 . . ?
Pr1A N9A H9A 107.4 . . ?
N2A C5A C9A 113.5(6) . . ?
N2A C5A C6A 121.6(6) . . ?
C9A C5A C6A 103.1(7) . . ?
N2A C5A H5A1 105.8 . . ?
C9A C5A H5A1 105.8 . . ?
C6A C5A H5A1 105.8 . . ?
C5A C6A C7A 102.7(7) . . ?
C5A C6A H6A1 111.2 . . ?
C7A C6A H6A1 111.2 . . ?
C5A C6A H6A2 111.2 . . ?
C7A C6A H6A2 111.2 . . ?
H6A1 C6A H6A2 109.1 . . ?
C6A C7A C8A 104.5(8) . . ?
C6A C7A H7A1 110.9 . . ?
C8A C7A H7A1 110.9 . . ?
C6A C7A H7A2 110.9 . . ?
C8A C7A H7A2 110.9 . . ?
H7A1 C7A H7A2 108.9 . . ?
C9A C8A C7A 105.7(7) . . ?
C9A C8A H8A1 110.6 . . ?
C7A C8A H8A1 110.6 . . ?
C9A C8A H8A2 110.6 . . ?
C7A C8A H8A2 110.6 . . ?
H8A1 C8A H8A2 108.7 . . ?
N3A C9A C5A 111.2(6) . . ?
N3A C9A C8A 117.0(7) . . ?
C5A C9A C8A 103.2(7) . . ?
N3A C9A H9A1 108.4 . . ?
C5A C9A H9A1 108.4 . . ?
C8A C9A H9A1 108.4 . . ?
N3A C10A C11A 110.6(6) . . ?
N3A C10A H10A 109.5 . . ?
C11A C10A H10A 109.5 . . ?
N3A C10A H10B 109.5 . . ?
C11A C10A H10B 109.5 . . ?
H10A C10A H10B 108.1 . . ?
N4A C11A C12A 122.9(7) . . ?
N4A C11A C10A 117.2(5) . . ?
C12A C11A C10A 119.9(6) . . ?
C13A C12A C11A 117.4(7) . . ?
C13A C12A H12A 121.3 . . ?
C11A C12A H12A 121.3 . . ?
C14A C13A C12A 119.5(7) . . ?
C14A C13A H13A 120.3 . . ?
C12A C13A H13A 120.3 . . ?
C15A C14A C13A 119.5(8) . . ?
C15A C14A H14A 120.3 . . ?
C13A C14A H14A 120.3 . . ?
N4A C15A C14A 121.6(7) . . ?
N4A C15A C16A 117.5(6) . . ?
C14A C15A C16A 120.9(7) . . ?
N5A C16A C15A 110.1(7) . . ?
N5A C16A H16A 109.6 . . ?
C15A C16A H16A 109.6 . . ?
N5A C16A H16B 109.6 . . ?
C15A C16A H16B 109.6 . . ?
H16A C16A H16B 108.2 . . ?
N5A C17A C21A 111.9(6) . . ?
N5A C17A C18A 115.7(7) . . ?
C21A C17A C18A 103.6(6) . . ?
N5A C17A H17A 108.4 . . ?
C21A C17A H17A 108.4 . . ?
C18A C17A H17A 108.4 . . ?
C17A C18A C19A 103.0(8) . . ?
C17A C18A H18A 111.2 . . ?
C19A C18A H18A 111.2 . . ?
C17A C18A H18B 111.2 . . ?
C19A C18A H18B 111.2 . . ?
H18A C18A H18B 109.1 . . ?
C20A C19A C18A 107.3(7) . . ?
C20A C19A H19A 110.3 . . ?
C18A C19A H19A 110.3 . . ?
C20A C19A H19B 110.3 . . ?
C18A C19A H19B 110.3 . . ?
H19A C19A H19B 108.5 . . ?
C19A C20A C21A 104.5(7) . . ?
C19A C20A H20A 110.9 . . ?
C21A C20A H20A 110.9 . . ?
C19A C20A H20B 110.9 . . ?
C21A C20A H20B 110.9 . . ?
H20A C20A H20B 108.9 . . ?
N6A C21A C17A 111.3(6) . . ?
N6A C21A C20A 117.3(7) . . ?
C17A C21A C20A 102.9(6) . . ?
N6A C21A H21A 108.3 . . ?
C17A C21A H21A 108.3 . . ?
C20A C21A H21A 108.3 . . ?
N6A C22A C23A 109.8(5) . . ?
N6A C22A H22A 109.7 . . ?
C23A C22A H22A 109.7 . . ?
N6A C22A H22B 109.7 . . ?
C23A C22A H22B 109.7 . . ?
H22A C22A H22B 108.2 . . ?
N7A C23A C24A 122.1(6) . . ?
N7A C23A C22A 117.2(5) . . ?
C24A C23A C22A 120.7(6) . . ?
C25A C24A C23A 118.7(7) . . ?
C25A C24A H24A 120.6 . . ?
C23A C24A H24A 120.6 . . ?
C26A C25A C24A 120.0(6) . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C26A C27A 118.2(7) . . ?
C25A C26A H26A 120.9 . . ?
C27A C26A H26A 120.9 . . ?
N7A C27A C26A 123.0(6) . . ?
N7A C27A C28A 117.1(6) . . ?
C26A C27A C28A 119.9(6) . . ?
N8A C28A C27A 111.5(6) . . ?
N8A C28A H28A 109.3 . . ?
C27A C28A H28A 109.3 . . ?
N8A C28A H28B 109.3 . . ?
C27A C28A H28B 109.3 . . ?
H28A C28A H28B 108.0 . . ?
N8A C29A C33A 110.6(6) . . ?
N8A C29A C30A 116.2(8) . . ?
C33A C29A C30A 103.0(7) . . ?
N8A C29A H29A 108.9 . . ?
C33A C29A H29A 108.9 . . ?
C30A C29A H29A 108.9 . . ?
C31A C30A C29A 104.3(8) . . ?
C31A C30A H30A 110.9 . . ?
C29A C30A H30A 110.9 . . ?
C31A C30A H30B 110.9 . . ?
C29A C30A H30B 110.9 . . ?
H30A C30A H30B 108.9 . . ?
C32A C31A C30A 107.2(7) . . ?
C32A C31A H31A 110.3 . . ?
C30A C31A H31A 110.3 . . ?
C32A C31A H31B 110.3 . . ?
C30A C31A H31B 110.3 . . ?
H31A C31A H31B 108.5 . . ?
C33A C32A C31A 101.6(7) . . ?
C33A C32A H32A 111.4 . . ?
C31A C32A H32A 111.4 . . ?
C33A C32A H32B 111.4 . . ?
C31A C32A H32B 111.4 . . ?
H32A C32A H32B 109.3 . . ?
N9A C33A C29A 113.2(7) . . ?
N9A C33A C32A 119.9(7) . . ?
C29A C33A C32A 104.0(6) . . ?
N9A C33A H33A 106.3 . . ?
C29A C33A H33A 106.3 . . ?
C32A C33A H33A 106.3 . . ?
N9A C34A C35A 113.7(6) . . ?
N9A C34A H34A 108.8 . . ?
C35A C34A H34A 108.8 . . ?
N9A C34A H34B 108.8 . . ?
C35A C34A H34B 108.8 . . ?
H34A C34A H34B 107.7 . . ?
N3B Pr1B N3B 158.4(3) . 3_566 ?
N3B Pr1B N1B 74.6(4) . . ?
N3B Pr1B N1B 83.8(4) 3_566 . ?
N3B Pr1B N5B 84.3(2) . 3_566 ?
N3B Pr1B N5B 114.4(2) 3_566 3_566 ?
N1B Pr1B N5B 144.7(3) . 3_566 ?
N3B Pr1B N5B 114.4(2) . . ?
N3B Pr1B N5B 84.3(2) 3_566 . ?
N1B Pr1B N5B 147.9(3) . . ?
N5B Pr1B N5B 66.9(3) 3_566 . ?
N3B Pr1B N4B 61.1(2) . . ?
N3B Pr1B N4B 126.4(2) 3_566 . ?
N1B Pr1B N4B 104.1(3) . . ?
N5B Pr1B N4B 89.34(19) 3_566 . ?
N5B Pr1B N4B 61.0(2) . . ?
N3B Pr1B N4B 126.4(2) . 3_566 ?
N3B Pr1B N4B 61.1(2) 3_566 3_566 ?
N1B Pr1B N4B 110.4(3) . 3_566 ?
N5B Pr1B N4B 61.0(2) 3_566 3_566 ?
N5B Pr1B N4B 89.34(19) . 3_566 ?
N4B Pr1B N4B 145.4(3) . 3_566 ?
N3B Pr1B N2B 67.3(2) . . ?
N3B Pr1B N2B 102.5(2) 3_566 . ?
N1B Pr1B N2B 62.3(3) . . ?
N5B Pr1B N2B 83.7(2) 3_566 . ?
N5B Pr1B N2B 149.7(2) . . ?
N4B Pr1B N2B 128.4(2) . . ?
N4B Pr1B N2B 69.3(2) 3_566 . ?
N3B Pr1B N2B 102.5(2) . 3_566 ?
N3B Pr1B N2B 67.3(2) 3_566 3_566 ?
N1B Pr1B N2B 64.2(3) . 3_566 ?
N5B Pr1B N2B 149.7(2) 3_566 3_566 ?
N5B Pr1B N2B 83.7(2) . 3_566 ?
N4B Pr1B N2B 69.3(2) . 3_566 ?
N4B Pr1B N2B 128.4(2) 3_566 3_566 ?
N2B Pr1B N2B 126.3(3) . 3_566 ?
C3C N1B C3B 118.8(7) . . ?
C3C N1B Pr1B 120.0(7) . . ?
C3B N1B Pr1B 120.8(6) . . ?
C2C C1B C2B 118.2(8) . . ?
C2C C1B H1B 120.9 . . ?
C2B C1B H1B 120.9 . . ?
C1B C2B C3B 119.5(9) . . ?
C1B C2B H2B1 120.2 . . ?
C3B C2B H2B1 120.2 . . ?
N1B C3B C2B 120.9(8) . . ?
N1B C3B C4B 116.6(7) . . ?
C2B C3B C4B 122.3(8) . . ?
N1B C3C C2C 120.7(9) . . ?
N1B C3C C4B 118.0(12) . 3_566 ?
C2C C3C C4B 119.9(12) . 3_566 ?
C1B C2C C3C 120.1(9) . . ?
C1B C2C H2C 119.9 . . ?
C3C C2C H2C 119.9 . . ?
N2B C4B C3B 110.9(8) . . ?
N2B C4B H4B1 109.5 . . ?
C3B C4B H4B1 109.5 . . ?
N2B C4B H4B2 109.5 . . ?
C3B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 108.0 . . ?
C4B N2B C5B 113.9(8) . . ?
C4B N2B Pr1B 109.8(6) . . ?
C5B N2B Pr1B 108.4(5) . . ?
C4B N2B H2B 108.2 . . ?
C5B N2B H2B 108.2 . . ?
Pr1B N2B H2B 108.2 . . ?
C9B N3B C10B 111.4(7) . . ?
C9B N3B Pr1B 113.3(6) . . ?
C10B N3B Pr1B 114.9(6) . . ?
C9B N3B H3B 105.4 . . ?
C10B N3B H3B 105.4 . . ?
Pr1B N3B H3B 105.4 . . ?
C11B N4B C15B 119.2(7) . . ?
C11B N4B Pr1B 121.0(6) . . ?
C15B N4B Pr1B 119.7(5) . . ?
C16B N5B C17B 109.4(6) . . ?
C16B N5B Pr1B 111.8(5) . . ?
C17B N5B Pr1B 110.2(4) . . ?
C16B N5B H5B 108.4 . . ?
C17B N5B H5B 108.4 . . ?
Pr1B N5B H5B 108.4 . . ?
C9B C5B N2B 115.7(8) . . ?
C9B C5B C6B 101.9(9) . . ?
N2B C5B C6B 118.2(9) . . ?
C9B C5B H5B1 106.7 . . ?
N2B C5B H5B1 106.7 . . ?
C6B C5B H5B1 106.7 . . ?
C7B C6B C5B 98.6(10) . . ?
C7B C6B H6B1 112.0 . . ?
C5B C6B H6B1 112.0 . . ?
C7B C6B H6B2 112.0 . . ?
C5B C6B H6B2 112.0 . . ?
H6B1 C6B H6B2 109.7 . . ?
C6B C7B C8B 109.6(14) . . ?
C6B C7B H7B1 109.8 . . ?
C8B C7B H7B1 109.8 . . ?
C6B C7B H7B2 109.8 . . ?
C8B C7B H7B2 109.8 . . ?
H7B1 C7B H7B2 108.2 . . ?
C9B C8B C7B 104.2(12) . . ?
C9B C8B H8B1 110.9 . . ?
C7B C8B H8B1 110.9 . . ?
C9B C8B H8B2 110.9 . . ?
C7B C8B H8B2 110.9 . . ?
H8B1 C8B H8B2 108.9 . . ?
H7C1 C7C H7C2 108.2 . . ?
N3B C9B C5B 108.7(8) . . ?
N3B C9B C8B 116.9(10) . . ?
C5B C9B C8B 103.3(9) . . ?
N3B C9B H9B 109.2 . . ?
C5B C9B H9B 109.2 . . ?
C8B C9B H9B 109.2 . . ?
C11B C10B N3B 111.0(7) . . ?
C11B C10B H10C 109.4 . . ?
N3B C10B H10C 109.4 . . ?
C11B C10B H10D 109.4 . . ?
N3B C10B H10D 109.4 . . ?
H10C C10B H10D 108.0 . . ?
N4B C11B C12B 121.2(10) . . ?
N4B C11B C10B 116.8(8) . . ?
C12B C11B C10B 122.0(9) . . ?
C13B C12B C11B 119.7(10) . . ?
C13B C12B H12B 120.2 . . ?
C11B C12B H12B 120.2 . . ?
C12B C13B C14B 120.7(10) . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B H13B 119.7 . . ?
C13B C14B C15B 118.5(11) . . ?
C13B C14B H14B 120.8 . . ?
C15B C14B H14B 120.8 . . ?
N4B C15B C14B 120.8(9) . . ?
N4B C15B C16B 117.1(7) . . ?
C14B C15B C16B 122.1(9) . . ?
N5B C16B C15B 109.5(7) . . ?
N5B C16B H16C 109.8 . . ?
C15B C16B H16C 109.8 . . ?
N5B C16B H16D 109.8 . . ?
C15B C16B H16D 109.8 . . ?
H16C C16B H16D 108.2 . . ?
N5B C17B C17B 111.4(5) . 3_566 ?
N5B C17B C18B 117.6(7) . . ?
C17B C17B C18B 102.5(5) 3_566 . ?
N5B C17B H17B 108.3 . . ?
C17B C17B H17B 108.3 3_566 . ?
C18B C17B H17B 108.3 . . ?
C19B C18B C17B 105.9(8) . . ?
C19B C18B H18C 110.6 . . ?
C17B C18B H18C 110.6 . . ?
C19B C18B H18D 110.6 . . ?
C17B C18B H18D 110.6 . . ?
H18C C18B H18D 108.7 . . ?
C18B C19B C18B 105.5(11) . 3_566 ?
C18B C19B H19C 110.6 . . ?
C18B C19B H19C 110.6 3_566 . ?
C18B C19B H19D 110.6 . . ?
C18B C19B H19D 110.6 3_566 . ?
H19C C19B H19D 108.8 . . ?
O2 N1 O1 121.4(6) . . ?
O2 N1 O3 120.7(6) . . ?
O1 N1 O3 117.8(6) . . ?
O6 N2 O4 122.5(7) . . ?
O6 N2 O5 120.7(9) . . ?
O4 N2 O5 116.7(9) . . ?
O8 N3 O7 121.5(7) . . ?
O8 N3 O9 121.3(6) . . ?
O7 N3 O9 117.2(7) . . ?
O80 N30 O70 120.6(7) . . ?
O80 N30 O90 120.9(7) . . ?
O70 N30 O90 117.5(8) . . ?
O11 N4 O10 121.1(7) . . ?
O11 N4 O12 120.7(7) . . ?
O10 N4 O12 118.0(7) . . ?
O110 N40 O100 120.9(7) . . ?
O110 N40 O120 120.6(7) . . ?
O100 N40 O120 117.3(8) . . ?
O13 N5 O14 118.8(6) . 4_655 ?
O13 N5 O14 118.8(6) . . ?
O14 N5 O14 122.4(11) 4_655 . ?
N1S C1S C2S 178.2(14) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 166(2) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N2X C3X C4X 168(2) . . ?
C3X C4X H4X1 109.5 . . ?
C3X C4X H4X2 109.5 . . ?
H4X1 C4X H4X2 109.5 . . ?
C3X C4X H4X3 109.5 . . ?
H4X1 C4X H4X3 109.5 . . ?
H4X2 C4X H4X3 109.5 . . ?
N2Y C3Y C4Y 167(2) . . ?
C3Y C4Y H4Y1 109.5 . . ?
C3Y C4Y H4Y2 109.5 . . ?
H4Y1 C4Y H4Y2 109.5 . . ?
C3Y C4Y H4Y3 109.5 . . ?
H4Y1 C4Y H4Y3 109.5 . . ?
H4Y2 C4Y H4Y3 109.5 . . ?
N2Z C3Z C4Z 168(2) . . ?
C3Z C4Z H4Z1 109.5 . . ?
C3Z C4Z H4Z2 109.5 . . ?
H4Z1 C4Z H4Z2 109.5 . . ?
C3Z C4Z H4Z3 109.5 . . ?
H4Z1 C4Z H4Z3 109.5 . . ?
H4Z2 C4Z H4Z3 109.5 . . ?
N3S C5S C6S 168(2) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
N3X C5X C6X 168(2) . . ?
C5X C6X H6X1 109.5 . . ?
C5X C6X H6X2 109.5 . . ?
H6X1 C6X H6X2 109.5 . . ?
C5X C6X H6X3 109.5 . . ?
H6X1 C6X H6X3 109.5 . . ?
H6X2 C6X H6X3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C36A C1A C2A C3A -0.5(15) . . . . ?
C35A N1A C3A C2A -0.3(12) . . . . ?
Pr1A N1A C3A C2A -178.0(6) . . . . ?
C35A N1A C3A C4A -177.9(7) . . . . ?
Pr1A N1A C3A C4A 4.4(9) . . . . ?
C1A C2A C3A N1A 0.3(13) . . . . ?
C1A C2A C3A C4A 177.8(9) . . . . ?
C3A N1A C35A C36A 0.5(12) . . . . ?
Pr1A N1A C35A C36A 178.2(6) . . . . ?
C3A N1A C35A C34A -178.1(7) . . . . ?
Pr1A N1A C35A C34A -0.4(10) . . . . ?
C2A C1A C36A C35A 0.7(15) . . . . ?
N1A C35A C36A C1A -0.8(14) . . . . ?
C34A C35A C36A C1A 177.8(9) . . . . ?
N1A C3A C4A N2A -37.7(11) . . . . ?
C2A C3A C4A N2A 144.7(8) . . . . ?
C3A C4A N2A C5A -77.1(9) . . . . ?
C3A C4A N2A Pr1A 48.5(8) . . . . ?
C4A N2A C5A C9A 88.9(8) . . . . ?
Pr1A N2A C5A C9A -35.3(7) . . . . ?
C4A N2A C5A C6A -35.0(10) . . . . ?
Pr1A N2A C5A C6A -159.2(6) . . . . ?
N2A C5A C6A C7A 173.3(7) . . . . ?
C9A C5A C6A C7A 44.8(7) . . . . ?
C5A C6A C7A C8A -28.4(8) . . . . ?
C6A C7A C8A C9A 2.5(9) . . . . ?
C10A N3A C9A C5A -178.7(6) . . . . ?
Pr1A N3A C9A C5A -48.6(7) . . . . ?
C10A N3A C9A C8A 63.0(9) . . . . ?
Pr1A N3A C9A C8A -166.8(5) . . . . ?
N2A C5A C9A N3A 57.2(8) . . . . ?
C6A C5A C9A N3A -169.3(6) . . . . ?
N2A C5A C9A C8A -176.6(6) . . . . ?
C6A C5A C9A C8A -43.1(8) . . . . ?
C7A C8A C9A N3A 147.2(7) . . . . ?
C7A C8A C9A C5A 24.7(8) . . . . ?
C9A N3A C10A C11A 174.8(6) . . . . ?
Pr1A N3A C10A C11A 44.5(7) . . . . ?
C15A N4A C11A C12A 0.3(11) . . . . ?
Pr1A N4A C11A C12A -178.5(5) . . . . ?
C15A N4A C11A C10A -178.4(6) . . . . ?
Pr1A N4A C11A C10A 2.8(8) . . . . ?
N3A C10A C11A N4A -31.5(9) . . . . ?
N3A C10A C11A C12A 149.8(6) . . . . ?
N4A C11A C12A C13A 1.0(11) . . . . ?
C10A C11A C12A C13A 179.6(7) . . . . ?
C11A C12A C13A C14A -1.4(12) . . . . ?
C12A C13A C14A C15A 0.6(13) . . . . ?
C11A N4A C15A C14A -1.2(11) . . . . ?
Pr1A N4A C15A C14A 177.6(6) . . . . ?
C11A N4A C15A C16A 178.6(6) . . . . ?
Pr1A N4A C15A C16A -2.6(9) . . . . ?
C13A C14A C15A N4A 0.8(12) . . . . ?
C13A C14A C15A C16A -179.0(8) . . . . ?
C17A N5A C16A C15A 73.6(8) . . . . ?
Pr1A N5A C16A C15A -47.9(7) . . . . ?
N4A C15A C16A N5A 34.1(9) . . . . ?
C14A C15A C16A N5A -146.1(7) . . . . ?
C16A N5A C17A C21A -168.2(7) . . . . ?
Pr1A N5A C17A C21A -44.8(7) . . . . ?
C16A N5A C17A C18A 73.4(8) . . . . ?
Pr1A N5A C17A C18A -163.2(5) . . . . ?
N5A C17A C18A C19A 159.7(7) . . . . ?
C21A C17A C18A C19A 36.8(9) . . . . ?
C17A C18A C19A C20A -15.8(11) . . . . ?
C18A C19A C20A C21A -10.5(11) . . . . ?
C22A N6A C21A C17A -170.7(5) . . . . ?
Pr1A N6A C21A C17A -46.4(6) . . . . ?
C22A N6A C21A C20A 71.3(8) . . . . ?
Pr1A N6A C21A C20A -164.5(6) . . . . ?
N5A C17A C21A N6A 64.3(8) . . . . ?
C18A C17A C21A N6A -170.4(6) . . . . ?
N5A C17A C21A C20A -169.3(7) . . . . ?
C18A C17A C21A C20A -43.9(9) . . . . ?
C19A C20A C21A N6A 155.8(8) . . . . ?
C19A C20A C21A C17A 33.3(10) . . . . ?
C21A N6A C22A C23A 75.1(7) . . . . ?
Pr1A N6A C22A C23A -47.8(7) . . . . ?
C27A N7A C23A C24A 0.3(12) . . . . ?
Pr1A N7A C23A C24A -172.0(6) . . . . ?
C27A N7A C23A C22A 177.4(7) . . . . ?
Pr1A N7A C23A C22A 5.2(10) . . . . ?
N6A C22A C23A N7A 28.5(10) . . . . ?
N6A C22A C23A C24A -154.2(7) . . . . ?
N7A C23A C24A C25A -0.9(13) . . . . ?
C22A C23A C24A C25A -177.9(8) . . . . ?
C23A C24A C25A C26A 0.2(13) . . . . ?
C24A C25A C26A C27A 1.0(14) . . . . ?
C23A N7A C27A C26A 1.0(13) . . . . ?
Pr1A N7A C27A C26A 173.1(7) . . . . ?
C23A N7A C27A C28A -177.4(8) . . . . ?
Pr1A N7A C27A C28A -5.2(11) . . . . ?
C25A C26A C27A N7A -1.7(14) . . . . ?
C25A C26A C27A C28A 176.7(9) . . . . ?
C29A N8A C28A C27A 169.1(8) . . . . ?
Pr1A N8A C28A C27A 38.9(10) . . . . ?
N7A C27A C28A N8A -22.2(12) . . . . ?
C26A C27A C28A N8A 159.4(8) . . . . ?
C28A N8A C29A C33A 178.2(8) . . . . ?
Pr1A N8A C29A C33A -49.8(9) . . . . ?
C28A N8A C29A C30A 61.2(11) . . . . ?
Pr1A N8A C29A C30A -166.8(7) . . . . ?
N8A C29A C30A C31A 147.6(9) . . . . ?
C33A C29A C30A C31A 26.5(11) . . . . ?
C29A C30A C31A C32A -0.4(13) . . . . ?
C30A C31A C32A C33A -25.4(12) . . . . ?
C34A N9A C33A C29A 86.4(8) . . . . ?
Pr1A N9A C33A C29A -37.2(8) . . . . ?
C34A N9A C33A C32A -37.0(10) . . . . ?
Pr1A N9A C33A C32A -160.5(7) . . . . ?
N8A C29A C33A N9A 59.9(10) . . . . ?
C30A C29A C33A N9A -175.2(7) . . . . ?
N8A C29A C33A C32A -168.4(8) . . . . ?
C30A C29A C33A C32A -43.5(10) . . . . ?
C31A C32A C33A N9A 170.4(8) . . . . ?
C31A C32A C33A C29A 42.7(10) . . . . ?
C33A N9A C34A C35A -80.2(8) . . . . ?
Pr1A N9A C34A C35A 44.2(7) . . . . ?
N1A C35A C34A N9A -31.5(11) . . . . ?
C36A C35A C34A N9A 149.9(8) . . . . ?
C2C C1B C2B C3B 4(3) . . . . ?
C3C N1B C3B C2B 11(3) . . . . ?
Pr1B N1B C3B C2B -175.9(16) . . . . ?
C3C N1B C3B C4B -174(2) . . . . ?
Pr1B N1B C3B C4B -1(2) . . . . ?
C1B C2B C3B N1B -14(3) . . . . ?
C1B C2B C3B C4B 172(2) . . . . ?
C3B N1B C3C C2C 0(4) . . . . ?
Pr1B N1B C3C C2C -172(2) . . . . ?
C3B N1B C3C C4B 166.9(19) . . . 3_566 ?
Pr1B N1B C3C C4B -6(3) . . . 3_566 ?
C2B C1B C2C C3C 7(4) . . . . ?
N1B C3C C2C C1B -10(4) . . . . ?
C4B C3C C2C C1B -176(2) 3_566 . . . ?
N1B C3B C4B N2B -33.1(19) . . . . ?
C2B C3B C4B N2B 141.3(18) . . . . ?
C3B C4B N2B C5B -72.9(12) . . . . ?
C3B C4B N2B Pr1B 48.9(11) . . . . ?
C4B N2B C5B C9B 86.4(10) . . . . ?
Pr1B N2B C5B C9B -36.2(10) . . . . ?
C4B N2B C5B C6B -34.8(14) . . . . ?
Pr1B N2B C5B C6B -157.4(9) . . . . ?
C9B C5B C6B C7B 43.9(18) . . . . ?
N2B C5B C6B C7B 171.9(17) . . . . ?
C5B C6B C7B C8B -27(3) . . . . ?
C6B C7B C8B C9B 0(3) . . . . ?
C10B N3B C9B C5B 178.3(9) . . . . ?
Pr1B N3B C9B C5B -50.4(10) . . . . ?
C10B N3B C9B C8B 62.0(14) . . . . ?
Pr1B N3B C9B C8B -166.7(9) . . . . ?
N2B C5B C9B N3B 59.5(12) . . . . ?
C6B C5B C9B N3B -170.8(9) . . . . ?
N2B C5B C9B C8B -175.7(9) . . . . ?
C6B C5B C9B C8B -46.0(12) . . . . ?
C7B C8B C9B N3B 148.2(17) . . . . ?
C7B C8B C9B C5B 28.8(19) . . . . ?
C9B N3B C10B C11B 175.8(9) . . . . ?
Pr1B N3B C10B C11B 45.3(10) . . . . ?
C15B N4B C11B C12B 2.3(12) . . . . ?
Pr1B N4B C11B C12B -173.3(7) . . . . ?
C15B N4B C11B C10B -177.4(8) . . . . ?
Pr1B N4B C11B C10B 6.9(10) . . . . ?
N3B C10B C11B N4B -33.8(12) . . . . ?
N3B C10B C11B C12B 146.5(9) . . . . ?
N4B C11B C12B C13B -3.1(15) . . . . ?
C10B C11B C12B C13B 176.7(10) . . . . ?
C11B C12B C13B C14B 1.7(17) . . . . ?
C12B C13B C14B C15B 0.2(17) . . . . ?
C11B N4B C15B C14B -0.4(13) . . . . ?
Pr1B N4B C15B C14B 175.4(7) . . . . ?
C11B N4B C15B C16B 178.5(8) . . . . ?
Pr1B N4B C15B C16B -5.8(10) . . . . ?
C13B C14B C15B N4B -0.9(15) . . . . ?
C13B C14B C15B C16B -179.8(10) . . . . ?
C17B N5B C16B C15B 70.7(8) . . . . ?
Pr1B N5B C16B C15B -51.7(8) . . . . ?
N4B C15B C16B N5B 38.4(11) . . . . ?
C14B C15B C16B N5B -142.8(9) . . . . ?
C16B N5B C17B C17B -169.5(7) . . . 3_566 ?
Pr1B N5B C17B C17B -46.2(8) . . . 3_566 ?
C16B N5B C17B C18B 72.6(8) . . . . ?
Pr1B N5B C17B C18B -164.1(5) . . . . ?
N5B C17B C18B C19B 157.1(5) . . . . ?
C17B C17B C18B C19B 34.5(8) 3_566 . . . ?
C17B C18B C19B C18B -13.2(3) . . . 3_566 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2A H2A O10 1.00 2.34 3.144(11) 137.1 .
N2A H2A O11 1.00 2.54 3.171(11) 120.5 .
N2A H2A N40 1.00 2.58 3.35(3) 133.9 .
N2A H2A O100 1.00 2.35 3.27(4) 152.2 .
N2A H2A O110 1.00 2.31 2.93(5) 119.1 .
N3A H3A N1 1.00 2.60 3.579(8) 165.6 7_556
N3A H3A O2 1.00 2.21 3.194(9) 166.3 7_556
N3A H3A O3 1.00 2.41 3.222(9) 137.4 7_556
N5A H5A O7 1.00 2.00 2.977(11) 165.7 .
N5A H5A O70 1.00 1.89 2.807(15) 151.6 .
N6A H6A N1 1.00 2.45 3.450(8) 176.8 7_556
N6A H6A O2 1.00 2.31 3.224(10) 152.0 7_556
N6A H6A O3 1.00 2.25 3.131(8) 146.5 7_556
N8A H8A O7 1.00 2.00 2.989(12) 169.3 .
N8A H8A N30 1.00 2.49 3.471(17) 166.0 .
N8A H8A O70 1.00 2.10 3.075(17) 162.9 .
N8A H8A O90 1.00 2.17 2.98(2) 137.1 .
N9A H9A O13 1.00 2.40 3.125(6) 128.9 .
N9A H9A O14 1.00 2.37 3.210(10) 141.5 .
C2A H2A1 O14 0.95 2.56 3.407(10) 148.7 8_545
C36A H36A O8 0.95 2.51 3.274(12) 137.3 8_545
C36A H36A O80 0.95 2.64 3.35(2) 132.6 8_545
C4A H4A1 O110 0.99 2.09 2.63(5) 111.7 .
C8A H8A2 O90 0.99 2.45 3.37(2) 154.8 5_545
C9A H9A1 N1A 1.00 2.68 3.270(10) 118.0 .
C10A H10B O8 0.99 2.55 3.417(11) 146.7 5_545
C10A H10B O80 0.99 2.37 3.213(16) 142.6 5_545
C16A H16A O120 0.99 2.39 3.34(5) 159.9 5
C16A H16B O14 0.99 2.48 3.288(10) 138.0 .
C17A H17A O3 1.00 2.60 3.454(11) 143.4 7_556
C18A H18B O12 0.99 2.53 3.407(16) 147.6 5
C18A H18B O120 0.99 1.80 2.76(3) 163.8 5
C20A H20A O4 0.99 2.54 3.507(11) 164.1 .
C22A H22A O6 0.99 2.58 3.387(9) 138.9 .
C22A H22B O10 0.99 2.51 3.319(12) 138.5 .
C26A H26A N2S 0.95 2.68 3.44(3) 137.1 .
C26A H26A N2X 0.95 2.65 3.36(4) 131.8 .
C28A H28A N2Y 0.99 2.44 3.40(5) 163.7 5_445
C28A H28A N2Z 0.99 2.41 3.33(4) 153.9 5_445
C28A H28A N2Z 0.99 2.67 3.58(3) 152.4 8_545
C28A H28B O90 0.99 2.48 3.01(2) 113.1 .
C29A H29A N1A 1.00 2.66 3.262(12) 119.0 .
C30A H30B O9 0.99 2.58 3.554(16) 168.1 .
C32A H32A N2S 0.99 2.57 3.47(2) 151.1 4
C36A H36A O8 0.95 2.51 3.274(12) 137.3 8_545
N2B H2B O1 1.00 2.20 3.108(11) 150.1 .
N2B H2B O2 1.00 2.61 3.332(10) 129.3 .
N3B H3B N2 1.00 2.69 3.670(12) 167.9 .
N3B H3B O4 1.00 1.99 2.970(10) 166.4 .
N5B H5B N2 1.00 2.69 3.619(10) 155.2 3_566
N5B H5B O4 1.00 2.17 3.142(10) 163.8 3_566
N5B H5B O5 1.00 2.42 3.156(12) 129.5 3_566
C2B H2B1 O6 0.95 2.49 3.384(17) 157.7 7_456
C4B H4B1 O20W 0.99 2.46 3.16(3) 128.0 7_456
C9B H9B N1B 1.00 2.46 3.08(2) 119.7 .
C10B H10D O2W 0.99 2.43 3.37(3) 158.2 5_455
C13B H13B O7 0.95 2.52 3.432(17) 161.6 .
C13B H13B O8 0.95 2.56 3.406(14) 148.2 .
C14B H14B N3X 0.95 2.63 3.44(3) 143.6 1_565
C16B H16D O1 0.99 2.25 3.037(11) 135.9 3_566
C2S H2S1 O6 0.98 2.64 3.320(15) 126.4 .
C2S H2S1 O10 0.98 2.54 3.244(15) 128.9 .
C2S H2S1 O100 0.98 2.29 2.94(4) 123.0 .
C2S H2S2 O12 0.98 2.65 3.289(19) 122.8 .
C4S H4S1 O8 0.98 2.48 3.22(3) 132.1 5_445
C4S H4S2 N1S 0.98 2.60 3.37(4) 135.5 .
C4X H4X3 N40 0.98 2.43 3.18(4) 133.4 .
C4X H4X3 O110 0.98 2.21 2.72(5) 111.0 .
C4X H4X3 O120 0.98 2.26 2.97(6) 127.9 .
C6S H6S2 N1S 0.98 2.54 3.44(6) 152.6 5_545
C6X H6X2 O20W 0.98 2.14 2.92(5) 134.9 .

_refine_diff_density_max         1.112
_refine_diff_density_min         -2.018
_refine_diff_density_rms         0.131

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_eul6snab
_database_code_depnum_ccdc_archive 'CCDC 1405210'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H51 N9 Eu, 3(N O3), 2.2(C2 H3 N), 0.5(H2 O)'
_chemical_formula_sum            'C40.40 H58.60 Eu N14.20 O9.50'
_chemical_formula_weight         1047.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.089(4)
_cell_length_b                   19.277(5)
_cell_length_c                   46.964(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14566(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30092
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      37.03

_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             6473
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    1.358
_shelx_estimated_absorpt_T_min   0.511
_shelx_estimated_absorpt_T_max   0.694
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;
Xcalibur R kappa-geometry diffractometer with a Ruby 
CCD camera 
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76917
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         2.724
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             20980
_reflns_number_gt                18677
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.993

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND, Ver. 3.2 (K. Brandenburg, 2014)'
_computing_publication_material  ?

_refine_special_details          
;
C-bonded and N-bonded H atoms were included from geometry, and were 
refined using a riding model, with C-H = 0.95-1.00 A, N-H = 1.00 A, 
and with Uiso(H) = 1.2Ueq(C,N) for CH, CH2 and NH, or Uiso(H) = 1.5Ueq(C) 
for CH3. 

There are two crystallographically independent complex cations: A - lying 
in general position, and B - in a special position, on a 2-fold axis 
(passing through the Eu(III) cation, pyridine N1, C1 atoms, and 
cyclopentane C19 atom). Cation B is disordered and was refined in two 
positions with s.o.fs. = 0.5 each.

Four from five nitrates lie in general positions. 
Three from them are disordered into two sites and were refined with 
occupancy factors 0.62(2)/0.38(2), 0.50(3)/0.50(3) and 0.543(11)/0.457(11). 
The fifth NO3- is located on a 2-fold axis and was refined with both 
oxygen atoms disordered into two sites (s.o.fs. = 0.5 or 0.25 each). 
 
All six acetonitrile positions are partially occupied (some of them are 
also disordered) and were refined with occupancy factors 0.870(19), 0.73(2), 
0.405(11)/0.405(11) (two positions), 0.228(6)/0.228(6) (two positions), 
0.25, and 0.125/0.125 (two positions; disordered about a 2-fold axis).

Positions of water molecules are partially occupied. Their O atoms were 
refined with isotropic thermal parameters. Their H atoms were not found 
in the Fourier maps. The finally accepted formula is 
[EuL](NO3)3, 2.2CH3CN, 0.5H2O. However, the amount of solvent molecules 
should be treated as a rough approximation. 

Geometrical restraint (SAME instruction in SHELXL-2013), 
and constraints on the fractional coordinates and anisotropic displacement 
parameters (EXYZ and EADP instructions) were applied in the refinement 
procedures of the disordered nitrates, if appropriate. SAME was also used 
for the complex cation B and the partially occupied acetonitrile molecules. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+57.7031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_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_abs_structure_details 
;
 Flack x determined using 7455 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.001(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         20980
_refine_ls_number_parameters     895
_refine_ls_number_restraints     462
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.151
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1A Eu 0.27494(2) 0.26957(3) 0.32661(2) 0.03788(11) Uani 1 1 d D . . . .
N1A N 0.2560(4) 0.1865(4) 0.28389(13) 0.052(2) Uani 1 1 d D . . . .
N2A N 0.2037(4) 0.1455(4) 0.33806(13) 0.0451(18) Uani 1 1 d D . . . .
H2A H 0.1625 0.1530 0.3537 0.054 Uiso 1 1 calc R U . . .
N3A N 0.3817(4) 0.1734(4) 0.33827(15) 0.0462(17) Uani 1 1 d D . . . .
H3A H 0.3922 0.1779 0.3592 0.055 Uiso 1 1 calc R U . . .
N4A N 0.4312(4) 0.3039(4) 0.32701(14) 0.0423(16) Uani 1 1 d D . . . .
N5A N 0.3124(4) 0.3962(4) 0.34256(13) 0.0438(17) Uani 1 1 d D . . . .
H5A H 0.2635 0.4268 0.3389 0.053 Uiso 1 1 calc R U . . .
N6A N 0.2696(4) 0.2815(4) 0.38191(11) 0.0371(14) Uani 1 1 d D . . . .
H6A H 0.3211 0.2604 0.3901 0.045 Uiso 1 1 calc R U . . .
N7A N 0.1304(4) 0.2816(4) 0.35049(13) 0.0418(17) Uani 1 1 d D . . . .
N8A N 0.1606(4) 0.3314(5) 0.29796(14) 0.051(2) Uani 1 1 d D . . . .
H8A H 0.1640 0.3808 0.3043 0.062 Uiso 1 1 calc R U . . .
N9A N 0.3298(5) 0.3163(4) 0.27584(13) 0.050(2) Uani 1 1 d D . . . .
H9A H 0.3793 0.3464 0.2795 0.060 Uiso 1 1 calc R U . . .
C1A C 0.2461(9) 0.0938(8) 0.2398(2) 0.082(4) Uani 1 1 d D . . . .
H1A H 0.2421 0.0619 0.2245 0.099 Uiso 1 1 calc R U . . .
C2A C 0.2016(8) 0.0825(7) 0.2643(2) 0.072(4) Uani 1 1 d D . . . .
H2A1 H 0.1681 0.0421 0.2662 0.086 Uiso 1 1 calc R U . . .
C3A C 0.2059(6) 0.1300(5) 0.28588(18) 0.056(3) Uani 1 1 d D . . . .
C4A C 0.1569(6) 0.1242(5) 0.31248(19) 0.058(3) Uani 1 1 d D . . . .
H4A1 H 0.1066 0.1535 0.3108 0.069 Uiso 1 1 calc R U . . .
H4A2 H 0.1386 0.0755 0.3148 0.069 Uiso 1 1 calc R U . . .
C5A C 0.2651(5) 0.0951(4) 0.34840(15) 0.045(2) Uani 1 1 d D . . . .
H5A1 H 0.2738 0.1060 0.3690 0.054 Uiso 1 1 calc R U . . .
C6A C 0.2499(6) 0.0178(5) 0.3469(2) 0.063(3) Uani 1 1 d D . . . .
H6A1 H 0.2078 0.0032 0.3610 0.076 Uiso 1 1 calc R U . . .
H6A2 H 0.2308 0.0040 0.3276 0.076 Uiso 1 1 calc R U . . .
C7A C 0.3333(7) -0.0133(5) 0.3535(2) 0.066(3) Uani 1 1 d D . . . .
H7A1 H 0.3433 -0.0543 0.3413 0.079 Uiso 1 1 calc R U . . .
H7A2 H 0.3355 -0.0281 0.3736 0.079 Uiso 1 1 calc R U . . .
C8A C 0.4011(6) 0.0435(5) 0.3476(2) 0.058(3) Uani 1 1 d D . . . .
H8A1 H 0.4283 0.0586 0.3655 0.070 Uiso 1 1 calc R U . . .
H8A2 H 0.4438 0.0266 0.3341 0.070 Uiso 1 1 calc R U . . .
C9A C 0.3488(5) 0.1023(5) 0.33449(18) 0.051(2) Uani 1 1 d D . . . .
H9A1 H 0.3424 0.0931 0.3136 0.061 Uiso 1 1 calc R U . . .
C10A C 0.4626(5) 0.1827(5) 0.3250(2) 0.052(2) Uani 1 1 d D . . . .
H10A H 0.4597 0.1679 0.3049 0.062 Uiso 1 1 calc R U . . .
H10B H 0.5039 0.1530 0.3348 0.062 Uiso 1 1 calc R U . . .
C11A C 0.4900(4) 0.2556(4) 0.3264(2) 0.047(2) Uani 1 1 d D . . . .
C12A C 0.5759(4) 0.2735(5) 0.3265(2) 0.052(2) Uani 1 1 d D . . . .
H12A H 0.6175 0.2386 0.3262 0.062 Uiso 1 1 calc R U . . .
C13A C 0.5964(6) 0.3405(6) 0.3272(3) 0.065(3) Uani 1 1 d D . . . .
H13A H 0.6534 0.3533 0.3273 0.078 Uiso 1 1 calc R U . . .
C14A C 0.5371(6) 0.3910(5) 0.3278(2) 0.063(3) Uani 1 1 d D . . . .
H14A H 0.5523 0.4386 0.3287 0.075 Uiso 1 1 calc R U . . .
C15A C 0.4533(5) 0.3714(4) 0.32708(19) 0.047(2) Uani 1 1 d D . . . .
C16A C 0.3843(5) 0.4244(5) 0.32755(19) 0.052(2) Uani 1 1 d D . . . .
H16A H 0.4037 0.4671 0.3372 0.063 Uiso 1 1 calc R U . . .
H16B H 0.3685 0.4367 0.3078 0.063 Uiso 1 1 calc R U . . .
C17A C 0.3301(5) 0.3966(4) 0.37339(15) 0.0417(19) Uani 1 1 d D . . . .
H17A H 0.3863 0.3758 0.3766 0.050 Uiso 1 1 calc R U . . .
C18A C 0.3268(8) 0.4681(5) 0.38820(18) 0.061(3) Uani 1 1 d D . . . .
H18A H 0.3799 0.4933 0.3857 0.074 Uiso 1 1 calc R U . . .
H18B H 0.2810 0.4966 0.3804 0.074 Uiso 1 1 calc R U . . .
C19A C 0.3115(8) 0.4509(6) 0.41982(18) 0.062(3) Uani 1 1 d D . . . .
H19A H 0.3627 0.4589 0.4311 0.074 Uiso 1 1 calc R U . . .
H19B H 0.2666 0.4804 0.4276 0.074 Uiso 1 1 calc R U . . .
C20A C 0.2864(7) 0.3739(5) 0.42090(15) 0.053(3) Uani 1 1 d D . . . .
H20A H 0.3326 0.3451 0.4282 0.063 Uiso 1 1 calc R U . . .
H20B H 0.2372 0.3672 0.4333 0.063 Uiso 1 1 calc R U . . .
C21A C 0.2663(5) 0.3550(4) 0.39019(14) 0.0386(18) Uani 1 1 d D . . . .
H21A H 0.2097 0.3733 0.3856 0.046 Uiso 1 1 calc R U . . .
C22A C 0.1965(5) 0.2460(5) 0.39431(15) 0.040(2) Uani 1 1 d D . . . .
H22A H 0.1896 0.2605 0.4144 0.048 Uiso 1 1 calc R U . . .
H22B H 0.2055 0.1952 0.3940 0.048 Uiso 1 1 calc R U . . .
C23A C 0.1197(4) 0.2633(5) 0.37806(15) 0.0383(17) Uani 1 1 d D . . . .
C24A C 0.0421(5) 0.2593(6) 0.39059(17) 0.046(2) Uani 1 1 d D . . . .
H24A H 0.0368 0.2455 0.4099 0.055 Uiso 1 1 calc R U . . .
C25A C -0.0271(5) 0.2752(7) 0.37490(19) 0.056(2) Uani 1 1 d D . . . .
H25A H -0.0808 0.2725 0.3832 0.067 Uiso 1 1 calc R U . . .
C26A C -0.0180(5) 0.2952(6) 0.34693(19) 0.055(3) Uani 1 1 d D . . . .
H26A H -0.0650 0.3082 0.3359 0.066 Uiso 1 1 calc R U . . .
C27A C 0.0613(5) 0.2960(5) 0.33505(18) 0.047(2) Uani 1 1 d D . . . .
C28A C 0.0744(6) 0.3116(7) 0.30373(18) 0.059(3) Uani 1 1 d D . . . .
H28A H 0.0601 0.2701 0.2923 0.071 Uiso 1 1 calc R U . . .
H28B H 0.0370 0.3498 0.2979 0.071 Uiso 1 1 calc R U . . .
C29A C 0.1772(6) 0.3345(7) 0.26758(18) 0.064(3) Uani 1 1 d D . . . .
H29A H 0.1718 0.2864 0.2597 0.077 Uiso 1 1 calc R U . . .
C30A C 0.1244(8) 0.3839(9) 0.2485(2) 0.084(4) Uani 1 1 d D . . . .
H30A H 0.0742 0.3600 0.2412 0.101 Uiso 1 1 calc R U . . .
H30B H 0.1071 0.4257 0.2592 0.101 Uiso 1 1 calc R U . . .
C31A C 0.1834(8) 0.4036(9) 0.2236(2) 0.086(5) Uani 1 1 d D . . . .
H31A H 0.1612 0.3857 0.2054 0.104 Uiso 1 1 calc R U . . .
H31B H 0.1884 0.4546 0.2222 0.104 Uiso 1 1 calc R U . . .
C32A C 0.2657(8) 0.3723(7) 0.22965(18) 0.075(4) Uani 1 1 d D . . . .
H32A H 0.3110 0.4044 0.2241 0.090 Uiso 1 1 calc R U . . .
H32B H 0.2726 0.3282 0.2191 0.090 Uiso 1 1 calc R U . . .
C33A C 0.2664(7) 0.3593(6) 0.26201(17) 0.060(3) Uani 1 1 d D . . . .
H33A H 0.2707 0.4061 0.2711 0.072 Uiso 1 1 calc R U . . .
C34A C 0.3579(6) 0.2567(6) 0.25926(18) 0.059(3) Uani 1 1 d D . . . .
H34A H 0.4130 0.2419 0.2664 0.071 Uiso 1 1 calc R U . . .
H34B H 0.3650 0.2711 0.2392 0.071 Uiso 1 1 calc R U . . .
C35A C 0.3004(7) 0.1962(6) 0.26024(18) 0.063(3) Uani 1 1 d D . . . .
C36A C 0.2960(8) 0.1507(6) 0.2374(2) 0.064(3) Uani 1 1 d D . . . .
H36A H 0.3270 0.1589 0.2205 0.077 Uiso 1 1 calc R U . . .
Eu1B Eu -0.02537(4) 0.5008(2) 0.49698(8) 0.0326(5) Uani 0.5 1 d D . P A -1
N1B N -0.1855(4) 0.4965(5) 0.49289(17) 0.046(3) Uiso 0.5 1 d D . P A -1
N2B N -0.1021(5) 0.3941(4) 0.52350(16) 0.031(3) Uiso 0.5 1 d D . P A -1
H2B H -0.0686 0.3821 0.5407 0.038 Uiso 0.5 1 calc R U P A -1
N3B N -0.0468(5) 0.3942(4) 0.46433(16) 0.028(2) Uiso 0.5 1 d D . P A -1
H3B H 0.0050 0.3660 0.4662 0.033 Uiso 0.5 1 calc R U P A -1
N4B N 0.0312(5) 0.5087(4) 0.44517(14) 0.026(2) Uiso 0.5 1 d D . P A -1
N5B N 0.1092(5) 0.5751(5) 0.48835(19) 0.036(6) Uiso 0.5 1 d D . P A -1
H5B H 0.1152 0.6098 0.5040 0.043 Uiso 0.5 1 calc R U P A -1
N6B N 0.1078(4) 0.4329(5) 0.51207(18) 0.030(5) Uiso 0.5 1 d D . P A -1
H6B H 0.1188 0.3965 0.4974 0.036 Uiso 0.5 1 calc R U P A -1
N7B N 0.0093(5) 0.4952(5) 0.55079(15) 0.059(5) Uiso 0.5 1 d D . P A -1
N8B N -0.0686(6) 0.6054(5) 0.52749(18) 0.053(4) Uiso 0.5 1 d D . P A -1
H8B H -0.0186 0.6362 0.5272 0.063 Uiso 0.5 1 calc R U P A -1
N9B N -0.0967(5) 0.6024(5) 0.46591(18) 0.044(3) Uiso 0.5 1 d D . P A -1
H9B H -0.0571 0.6156 0.4504 0.052 Uiso 0.5 1 calc R U P A -1
C1B C -0.3546(8) 0.4918(13) 0.4880(4) 0.082(8) Uiso 0.5 1 d D . P A -1
H1B H -0.4134 0.4907 0.4865 0.099 Uiso 0.5 1 calc R U P A -1
C2B C -0.3157(7) 0.4541(11) 0.5089(4) 0.063(6) Uiso 0.5 1 d D . P A -1
H2B1 H -0.3472 0.4261 0.5216 0.075 Uiso 0.5 1 calc R U P A -1
C3B C -0.2311(6) 0.4575(7) 0.5112(3) 0.043(4) Uiso 0.5 1 d D . P A -1
C4B C -0.1837(6) 0.4195(6) 0.5333(2) 0.039(3) Uiso 0.5 1 d D . P A -1
H4B1 H -0.1752 0.4505 0.5499 0.047 Uiso 0.5 1 calc R U P A -1
H4B2 H -0.2172 0.3794 0.5398 0.047 Uiso 0.5 1 calc R U P A -1
C5B C -0.1051(6) 0.3321(4) 0.50526(19) 0.025(3) Uiso 0.5 1 d D . P A -1
H5B1 H -0.0496 0.3091 0.5072 0.030 Uiso 0.5 1 calc R U P A -1
C6B C -0.1692(9) 0.2760(7) 0.5100(3) 0.051(4) Uiso 0.5 1 d D . P A -1
H6B1 H -0.1547 0.2472 0.5267 0.061 Uiso 0.5 1 calc R U P A -1
H6B2 H -0.2250 0.2963 0.5129 0.061 Uiso 0.5 1 calc R U P A -1
C7B C -0.1670(10) 0.2337(6) 0.4832(3) 0.047(4) Uiso 0.5 1 d D . P A -1
H7B1 H -0.2242 0.2229 0.4768 0.057 Uiso 0.5 1 calc R U P A -1
H7B2 H -0.1373 0.1895 0.4866 0.057 Uiso 0.5 1 calc R U P A -1
C8B C -0.1207(9) 0.2770(6) 0.4597(2) 0.046(4) Uiso 0.5 1 d D . P A -1
H8B1 H -0.0649 0.2579 0.4557 0.055 Uiso 0.5 1 calc R U P A -1
H8B2 H -0.1532 0.2791 0.4419 0.055 Uiso 0.5 1 calc R U P A -1
C9B C -0.1153(6) 0.3486(5) 0.47417(19) 0.026(3) Uiso 0.5 1 d D . P A -1
H9B1 H -0.1693 0.3734 0.4714 0.032 Uiso 0.5 1 calc R U P A -1
C10B C -0.0537(7) 0.4106(6) 0.43415(18) 0.030(3) Uiso 0.5 1 d D . P A -1
H10C H -0.1105 0.4277 0.4301 0.036 Uiso 0.5 1 calc R U P A -1
H10D H -0.0446 0.3679 0.4229 0.036 Uiso 0.5 1 calc R U P A -1
C11B C 0.0072(8) 0.4636(5) 0.42545(17) 0.029(3) Uiso 0.5 1 d D . P A -1
C12B C 0.0369(9) 0.4679(7) 0.39695(19) 0.034(3) Uiso 0.5 1 d D . P A -1
H12B H 0.0207 0.4347 0.3831 0.041 Uiso 0.5 1 calc R U P A -1
C13B C 0.0881(11) 0.5198(8) 0.3902(2) 0.042(4) Uiso 0.5 1 d D . P A -1
H13B H 0.1066 0.5245 0.3711 0.050 Uiso 0.5 1 calc R U P A -1
C14B C 0.1145(11) 0.5662(8) 0.4102(2) 0.037(3) Uiso 0.5 1 d D . P A -1
H14B H 0.1528 0.6018 0.4053 0.045 Uiso 0.5 1 calc R U P A -1
C15B C 0.0840(8) 0.5602(6) 0.43797(19) 0.025(3) Uiso 0.5 1 d D . P A -1
C16B C 0.1077(7) 0.6112(5) 0.4610(2) 0.029(4) Uiso 0.5 1 d D . P A -1
H16C H 0.1631 0.6311 0.4569 0.035 Uiso 0.5 1 calc R U P A -1
H16D H 0.0669 0.6496 0.4616 0.035 Uiso 0.5 1 calc R U P A -1
C17B C 0.1820(5) 0.5283(6) 0.4883(2) 0.019(4) Uiso 0.5 1 d D . P A -1
H17B H 0.1815 0.5006 0.4703 0.023 Uiso 0.5 1 calc R U P A -1
C18B C 0.2679(6) 0.5633(8) 0.4915(4) 0.040(6) Uiso 0.5 1 d D . P A -1
H18C H 0.2878 0.5811 0.4729 0.048 Uiso 0.5 1 calc R U P A -1
H18D H 0.2654 0.6021 0.5052 0.048 Uiso 0.5 1 calc R U P A -1
C19B C 0.3247(5) 0.5048(9) 0.5025(5) 0.045(4) Uiso 0.5 1 d D . P A -1
H19C H 0.3624 0.4886 0.4872 0.054 Uiso 0.5 1 calc R U P A -1
H19D H 0.3588 0.5215 0.5187 0.054 Uiso 0.5 1 calc R U P A -1
C20B C 0.2667(6) 0.4458(8) 0.5121(4) 0.039(6) Uiso 0.5 1 d D . P A -1
H20C H 0.2677 0.4071 0.4983 0.046 Uiso 0.5 1 calc R U P A -1
H20D H 0.2835 0.4279 0.5311 0.046 Uiso 0.5 1 calc R U P A -1
C21B C 0.1807(5) 0.4786(6) 0.5135(3) 0.050(9) Uiso 0.5 1 d D . P A -1
H21B H 0.1770 0.5066 0.5314 0.060 Uiso 0.5 1 calc R U P A -1
C22B C 0.0985(7) 0.3981(6) 0.5400(2) 0.059(8) Uiso 0.5 1 d D . P A -1
H22C H 0.1533 0.3813 0.5466 0.071 Uiso 0.5 1 calc R U P A -1
H22D H 0.0611 0.3576 0.5380 0.071 Uiso 0.5 1 calc R U P A -1
C23B C 0.0634(9) 0.4477(8) 0.5611(2) 0.065(7) Uiso 0.5 1 d D . P A -1
C24B C 0.0902(18) 0.4477(13) 0.5891(3) 0.092(10) Uiso 0.5 1 d D . P A -1
H24B H 0.1290 0.4140 0.5955 0.111 Uiso 0.5 1 calc R U P A -1
C25B C 0.0603(17) 0.4967(13) 0.6076(3) 0.090(8) Uiso 0.5 1 d D . P A -1
H25B H 0.0765 0.4963 0.6270 0.108 Uiso 0.5 1 calc R U P A -1
C26B C 0.0065(14) 0.5466(10) 0.5976(3) 0.074(7) Uiso 0.5 1 d D . P A -1
H26B H -0.0110 0.5836 0.6095 0.089 Uiso 0.5 1 calc R U P A -1
C27B C -0.0216(11) 0.5419(7) 0.5696(2) 0.070(6) Uiso 0.5 1 d D . P A -1
C28B C -0.0839(9) 0.5934(7) 0.5578(2) 0.075(7) Uiso 0.5 1 d D . P A -1
H28C H -0.1410 0.5753 0.5604 0.091 Uiso 0.5 1 calc R U P A -1
H28D H -0.0794 0.6378 0.5683 0.091 Uiso 0.5 1 calc R U P A -1
C29B C -0.1333(8) 0.6474(7) 0.5146(2) 0.061(6) Uiso 0.5 1 d D . P A -1
H29B H -0.1859 0.6197 0.5147 0.074 Uiso 0.5 1 calc R U P A -1
C30B C -0.1532(14) 0.7206(8) 0.5271(3) 0.106(10) Uiso 0.5 1 d D . P A -1
H30C H -0.1955 0.7173 0.5424 0.127 Uiso 0.5 1 calc R U P A -1
H30D H -0.1024 0.7424 0.5350 0.127 Uiso 0.5 1 calc R U P A -1
C31B C -0.1867(16) 0.7624(9) 0.5014(4) 0.107(10) Uiso 0.5 1 d D . P A -1
H31C H -0.2457 0.7747 0.5045 0.128 Uiso 0.5 1 calc R U P A -1
H31D H -0.1544 0.8057 0.4990 0.128 Uiso 0.5 1 calc R U P A -1
C32B C -0.1783(13) 0.7182(9) 0.4757(3) 0.125(13) Uiso 0.5 1 d D . P A -1
H32C H -0.1604 0.7462 0.4591 0.150 Uiso 0.5 1 calc R U P A -1
H32D H -0.2317 0.6954 0.4711 0.150 Uiso 0.5 1 calc R U P A -1
C33B C -0.1116(8) 0.6641(6) 0.4835(3) 0.055(5) Uiso 0.5 1 d D . P A -1
H33B H -0.0577 0.6898 0.4841 0.066 Uiso 0.5 1 calc R U P A -1
C34B C -0.1712(7) 0.5734(6) 0.4525(2) 0.054(5) Uiso 0.5 1 d D . P A -1
H34C H -0.1542 0.5433 0.4365 0.065 Uiso 0.5 1 calc R U P A -1
H34D H -0.2049 0.6119 0.4446 0.065 Uiso 0.5 1 calc R U P A -1
C35B C -0.2237(6) 0.5323(8) 0.4725(3) 0.057(5) Uiso 0.5 1 d D . P A -1
C36B C -0.3094(7) 0.5308(12) 0.4693(4) 0.078(7) Uiso 0.5 1 d D . P A -1
H36B H -0.3359 0.5562 0.4546 0.093 Uiso 0.5 1 calc R U P A -1
N1 N -0.0487(5) 0.2893(4) 0.59086(15) 0.060(2) Uani 1 1 d D . . . .
O1 O -0.0046(6) 0.2896(5) 0.56965(16) 0.087(3) Uani 1 1 d D . . . .
O2 O -0.1042(6) 0.3333(4) 0.59353(18) 0.082(3) Uani 1 1 d D . . . .
O3 O -0.0402(5) 0.2446(4) 0.60959(14) 0.071(2) Uani 1 1 d D . . . .
N2 N 0.1144(9) 0.2652(5) 0.4741(2) 0.046(3) Uiso 0.62(2) 1 d D . P B 1
O4 O 0.1103(9) 0.3211(5) 0.4618(3) 0.053(3) Uiso 0.62(2) 1 d D . P B 1
O5 O 0.1157(9) 0.2638(6) 0.5004(2) 0.072(5) Uiso 0.62(2) 1 d D . P B 1
O6 O 0.1233(10) 0.2105(5) 0.4607(2) 0.048(4) Uiso 0.62(2) 1 d D . P B 1
N20 N 0.0952(11) 0.2801(7) 0.4676(3) 0.030(4) Uiso 0.38(2) 1 d D . P B 2
O40 O 0.1087(17) 0.3324(8) 0.4536(4) 0.066(7) Uiso 0.38(2) 1 d D . P B 2
O50 O 0.0611(16) 0.2853(11) 0.4912(4) 0.085(10) Uiso 0.38(2) 1 d D . P B 2
O60 O 0.1093(17) 0.2216(8) 0.4578(4) 0.060(7) Uiso 0.38(2) 1 d D . P B 2
N3 N 0.1492(10) 0.5189(7) 0.3211(4) 0.062(6) Uiso 0.50(3) 1 d D . P C 1
O7 O 0.2189(11) 0.5011(10) 0.3136(4) 0.076(6) Uiso 0.50(3) 1 d D . P C 1
O8 O 0.1367(11) 0.5805(7) 0.3272(5) 0.070(6) Uiso 0.50(3) 1 d D . P C 1
O9 O 0.0978(15) 0.4745(8) 0.3287(6) 0.120(10) Uiso 0.50(3) 1 d D . P C 1
N30 N 0.1231(12) 0.5013(9) 0.3139(6) 0.077(6) Uiso 0.50(3) 1 d D . P C 2
O70 O 0.1936(12) 0.4781(11) 0.3118(5) 0.082(7) Uiso 0.50(3) 1 d D . P C 2
O80 O 0.1126(13) 0.5645(9) 0.3164(6) 0.088(7) Uiso 0.50(3) 1 d D . P C 2
O90 O 0.0619(14) 0.4623(11) 0.3137(9) 0.165(15) Uiso 0.50(3) 1 d D . P C 2
N4 N 0.0641(9) 0.0496(7) 0.3848(3) 0.064(5) Uiso 0.543(11) 1 d D . P D 1
O10 O 0.1176(8) 0.0869(7) 0.3952(3) 0.063(4) Uiso 0.543(11) 1 d D . P D 1
O11 O 0.0381(11) 0.0621(10) 0.3605(3) 0.088(6) Uiso 0.543(11) 1 d D . P D 1
O12 O 0.0411(10) -0.0040(7) 0.3970(3) 0.090(5) Uiso 0.543(11) 1 d D . P D 1
N40 N 0.0305(11) 0.0916(8) 0.3633(3) 0.054(5) Uiso 0.457(11) 1 d D . P D 2
O100 O 0.0855(10) 0.0966(9) 0.3812(3) 0.070(5) Uiso 0.457(11) 1 d D . P D 2
O110 O 0.0186(13) 0.1398(9) 0.3464(4) 0.096(7) Uiso 0.457(11) 1 d D . P D 2
O120 O -0.0108(15) 0.0377(9) 0.3610(5) 0.123(10) Uiso 0.457(11) 1 d D . P D 2
N5 N 0.4968(15) 0.4207(6) 0.2484(8) 0.058(4) Uiso 0.25 1 d D . P E -1
O13 O 0.506(3) 0.3579(7) 0.246(2) 0.08(2) Uiso 0.25 1 d D . P E -1
O14 O 0.4324(8) 0.4434(8) 0.2594(3) 0.049(4) Uiso 0.5 1 d D . P E -1
N50 N 0.4968(15) 0.4207(6) 0.2484(8) 0.058(4) Uiso 0.25 1 d D . P F -2
O130 O 0.505(3) 0.3620(10) 0.2580(12) 0.064(18) Uiso 0.25 1 d D . P F -2
O140 O 0.4531(12) 0.4633(9) 0.2612(4) 0.077(6) Uiso 0.5 1 d D . P F -2
N1S N -0.1548(9) 0.1414(8) 0.4177(3) 0.087(5) Uani 0.870(19) 1 d D . P . .
C1S C -0.0981(8) 0.1229(8) 0.4288(3) 0.068(4) Uani 0.870(19) 1 d D . P . .
C2S C -0.0280(8) 0.0976(7) 0.4439(3) 0.071(4) Uani 0.870(19) 1 d D . P . .
H2S1 H 0.0190 0.0925 0.4308 0.107 Uiso 0.870(19) 1 calc R U P . .
H2S2 H -0.0413 0.0524 0.4523 0.107 Uiso 0.870(19) 1 calc R U P . .
H2S3 H -0.0133 0.1303 0.4590 0.107 Uiso 0.870(19) 1 calc R U P . .
N2S N -0.2129(12) 0.2449(8) 0.3251(4) 0.103(7) Uiso 0.73(2) 1 d D . P . .
C3S C -0.1897(12) 0.1928(9) 0.3311(4) 0.088(6) Uiso 0.73(2) 1 d D . P . .
C4S C -0.1501(18) 0.1280(11) 0.3361(6) 0.143(12) Uiso 0.73(2) 1 d D . P . .
H4S1 H -0.1913 0.0943 0.3428 0.215 Uiso 0.73(2) 1 calc R U P . .
H4S2 H -0.1068 0.1338 0.3505 0.215 Uiso 0.73(2) 1 calc R U P . .
H4S3 H -0.1251 0.1114 0.3183 0.215 Uiso 0.73(2) 1 calc R U P . .
N3S N 0.464(2) 0.625(2) 0.5182(7) 0.111(13) Uiso 0.405(11) 1 d D . P G 1
C5S C 0.516(2) 0.634(2) 0.5336(6) 0.081(13) Uiso 0.405(11) 1 d D . P G 1
C6S C 0.571(2) 0.642(3) 0.5568(8) 0.119(16) Uiso 0.405(11) 1 d D . P G 1
H6S1 H 0.6233 0.6175 0.5526 0.178 Uiso 0.405(11) 1 calc R U P G 1
H6S2 H 0.5463 0.6229 0.5741 0.178 Uiso 0.405(11) 1 calc R U P G 1
H6S3 H 0.5832 0.6915 0.5596 0.178 Uiso 0.405(11) 1 calc R U P G 1
N3X N 0.4792(16) 0.6008(15) 0.5308(7) 0.087(9) Uiso 0.405(11) 1 d D . P G 2
C5X C 0.5374(18) 0.631(2) 0.5286(7) 0.078(12) Uiso 0.405(11) 1 d D . P G 2
C6X C 0.6160(16) 0.6646(16) 0.5299(7) 0.075(9) Uiso 0.405(11) 1 d D . P G 2
H6X1 H 0.6080 0.7139 0.5342 0.113 Uiso 0.405(11) 1 calc R U P G 2
H6X2 H 0.6443 0.6597 0.5115 0.113 Uiso 0.405(11) 1 calc R U P G 2
H6X3 H 0.6498 0.6433 0.5449 0.113 Uiso 0.405(11) 1 calc R U P G 2
N4S N 0.214(2) -0.059(2) 0.4222(9) 0.068(12) Uiso 0.228(6) 1 d D . P D 2
C7S C 0.153(2) -0.074(3) 0.4135(13) 0.09(2) Uiso 0.228(6) 1 d D . P D 2
C8S C 0.073(3) -0.084(5) 0.4012(15) 0.08(3) Uiso 0.228(6) 1 d D . P D 2
H8S1 H 0.0764 -0.0758 0.3806 0.117 Uiso 0.228(6) 1 calc R U P D 2
H8S2 H 0.0341 -0.0506 0.4097 0.117 Uiso 0.228(6) 1 calc R U P D 2
H8S3 H 0.0538 -0.1311 0.4048 0.117 Uiso 0.228(6) 1 calc R U P D 2
N4X N 0.207(2) -0.025(2) 0.4226(8) 0.055(10) Uiso 0.228(6) 1 d D . P D 3
C7X C 0.149(2) -0.047(2) 0.4142(9) 0.051(10) Uiso 0.228(6) 1 d D . P D 3
C8X C 0.073(3) -0.068(5) 0.4011(17) 0.11(4) Uiso 0.228(6) 1 d D . P D 3
H8X1 H 0.0322 -0.0796 0.4158 0.158 Uiso 0.228(6) 1 calc R U P D 3
H8X2 H 0.0834 -0.1096 0.3894 0.158 Uiso 0.228(6) 1 calc R U P D 3
H8X3 H 0.0521 -0.0308 0.3891 0.158 Uiso 0.228(6) 1 calc R U P D 3
N5S N 0.1781(18) -0.2574(13) 0.3951(6) 0.046(7) Uiso 0.25 1 d D . P . .
C9S C 0.217(2) -0.2100(14) 0.3948(8) 0.058(10) Uiso 0.25 1 d D . P . .
C10S C 0.260(3) -0.1461(16) 0.3971(10) 0.064(11) Uiso 0.25 1 d D . P . .
H10E H 0.3183 -0.1525 0.3912 0.096 Uiso 0.25 1 calc R U P . .
H10F H 0.2589 -0.1301 0.4169 0.096 Uiso 0.25 1 calc R U P . .
H10G H 0.2339 -0.1114 0.3849 0.096 Uiso 0.25 1 calc R U P . .
N6S N 0.513(4) 0.655(3) 0.2328(7) 0.042(13) Uiso 0.125 1 d D . P H -1
C11S C 0.491(4) 0.669(3) 0.2545(7) 0.040(15) Uiso 0.125 1 d D . P H -1
C12S C 0.453(4) 0.678(4) 0.2815(9) 0.054(19) Uiso 0.125 1 d D . P H -1
H12C H 0.4130 0.7162 0.2807 0.080 Uiso 0.125 1 calc R U P H -1
H12D H 0.4954 0.6879 0.2959 0.080 Uiso 0.125 1 calc R U P H -1
H12E H 0.4237 0.6349 0.2867 0.080 Uiso 0.125 1 calc R U P H -1
N6X N 0.465(3) 0.696(4) 0.2642(10) 0.064(19) Uiso 0.125 1 d D . P I -2
C11X C 0.515(2) 0.700(2) 0.2479(7) 0.011(8) Uiso 0.125 1 d D . P I -2
C12X C 0.568(4) 0.708(8) 0.2240(11) 0.12(5) Uiso 0.125 1 d D . P I -2
H12F H 0.5602 0.7544 0.2156 0.173 Uiso 0.125 1 calc R U P I -2
H12G H 0.5554 0.6727 0.2098 0.173 Uiso 0.125 1 calc R U P I -2
H12H H 0.6264 0.7034 0.2301 0.173 Uiso 0.125 1 calc R U P I -2
O1W O 0.0000 0.6480(13) 0.2500 0.066(6) Uiso 0.5 2 d S . P J 1
O10W O 0.0000 0.5964(13) 0.2500 0.068(6) Uiso 0.5 2 d S . P K 2
O2W O 0.457(3) 0.603(2) 0.2848(8) 0.084(11) Uiso 0.25 1 d . . P L 3


_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
Eu1A N8A 2.571(7) . ?
Eu1A N3A 2.585(7) . ?
Eu1A N1A 2.585(7) . ?
Eu1A N7A 2.593(6) . ?
Eu1A N4A 2.599(6) . ?
Eu1A N6A 2.609(5) . ?
Eu1A N5A 2.623(8) . ?
Eu1A N9A 2.697(7) . ?
Eu1A N2A 2.706(7) . ?
N1A C35A 1.334(11) . ?
N1A C3A 1.358(12) . ?
N2A C5A 1.468(10) . ?
N2A C4A 1.476(10) . ?
N2A H2A 1.0000 . ?
N3A C10A 1.455(10) . ?
N3A C9A 1.481(11) . ?
N3A H3A 1.0000 . ?
N4A C11A 1.329(9) . ?
N4A C15A 1.349(11) . ?
N5A C16A 1.460(10) . ?
N5A C17A 1.476(9) . ?
N5A H5A 1.0000 . ?
N6A C21A 1.471(10) . ?
N6A C22A 1.480(9) . ?
N6A H6A 1.0000 . ?
N7A C23A 1.353(9) . ?
N7A C27A 1.356(10) . ?
N8A C29A 1.453(11) . ?
N8A C28A 1.463(12) . ?
N8A H8A 1.0000 . ?
N9A C34A 1.460(12) . ?
N9A C33A 1.467(12) . ?
N9A H9A 1.0000 . ?
C1A C36A 1.364(17) . ?
C1A C2A 1.372(16) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.367(13) . ?
C2A H2A1 0.9500 . ?
C3A C4A 1.482(13) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C9A 1.503(11) . ?
C5A C6A 1.512(13) . ?
C5A H5A1 1.0000 . ?
C6A C7A 1.502(14) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.569(14) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A C9A 1.540(12) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A H9A1 1.0000 . ?
C10A C11A 1.474(12) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.423(10) . ?
C12A C13A 1.334(14) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.364(14) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.400(12) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.508(12) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C21A 1.523(10) . ?
C17A C18A 1.544(12) . ?
C17A H17A 1.0000 . ?
C18A C19A 1.541(12) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.539(14) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.522(10) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A H21A 1.0000 . ?
C22A C23A 1.489(11) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.383(10) . ?
C24A C25A 1.371(12) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.377(13) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.392(12) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.516(12) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A C33A 1.536(14) . ?
C29A C30A 1.561(15) . ?
C29A H29A 1.0000 . ?
C30A C31A 1.550(16) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.482(18) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.540(11) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A H33A 1.0000 . ?
C34A C35A 1.488(15) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.387(13) . ?
C36A H36A 0.9500 . ?
Eu1B N8B 2.569(7) . ?
Eu1B N1B 2.584(7) . ?
Eu1B N3B 2.587(7) . ?
Eu1B N7B 2.590(6) . ?
Eu1B N4B 2.602(6) . ?
Eu1B N6B 2.609(6) . ?
Eu1B N5B 2.626(8) . ?
Eu1B N9B 2.699(7) . ?
Eu1B N2B 2.703(7) . ?
N1B C35B 1.333(12) . ?
N1B C3B 1.359(12) . ?
N2B C5B 1.470(10) . ?
N2B C4B 1.476(10) . ?
N2B H2B 1.0000 . ?
N3B C10B 1.456(10) . ?
N3B C9B 1.483(11) . ?
N3B H3B 1.0000 . ?
N4B C11B 1.327(10) . ?
N4B C15B 1.350(11) . ?
N5B C16B 1.462(10) . ?
N5B C17B 1.478(9) . ?
N5B H5B 1.0000 . ?
N6B C21B 1.469(11) . ?
N6B C22B 1.479(10) . ?
N6B H6B 1.0000 . ?
N7B C23B 1.353(9) . ?
N7B C27B 1.357(10) . ?
N8B C29B 1.452(11) . ?
N8B C28B 1.462(12) . ?
N8B H8B 1.0000 . ?
N9B C34B 1.464(12) . ?
N9B C33B 1.466(12) . ?
N9B H9B 1.0000 . ?
C1B C36B 1.365(17) . ?
C1B C2B 1.372(16) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.368(13) . ?
C2B H2B1 0.9500 . ?
C3B C4B 1.481(13) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B C9B 1.503(11) . ?
C5B C6B 1.512(13) . ?
C5B H5B1 1.0000 . ?
C6B C7B 1.500(14) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.569(14) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B C9B 1.540(13) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B H9B1 1.0000 . ?
C10B C11B 1.473(12) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.424(10) . ?
C12B C13B 1.333(14) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.364(14) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.399(12) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.509(12) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C21B 1.521(10) . ?
C17B C18B 1.544(12) . ?
C17B H17B 1.0000 . ?
C18B C19B 1.541(12) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.540(14) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.524(10) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B H21B 1.0000 . ?
C22B C23B 1.489(11) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.383(10) . ?
C24B C25B 1.371(12) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.377(13) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.391(12) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.517(12) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C33B 1.536(14) . ?
C29B C30B 1.561(15) . ?
C29B H29B 1.0000 . ?
C30B C31B 1.550(16) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.482(18) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.541(12) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33B 1.0000 . ?
C34B C35B 1.489(15) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.387(13) . ?
C36B H36B 0.9500 . ?
N1 O1 1.223(7) . ?
N1 O2 1.237(8) . ?
N1 O3 1.239(8) . ?
N2 O4 1.223(7) . ?
N2 O5 1.238(8) . ?
N2 O6 1.238(8) . ?
N20 O40 1.223(7) . ?
N20 O50 1.238(8) . ?
N20 O60 1.238(8) . ?
N3 O7 1.225(7) . ?
N3 O8 1.238(8) . ?
N3 O9 1.240(8) . ?
N30 O70 1.223(7) . ?
N30 O80 1.237(8) . ?
N30 O90 1.238(8) . ?
N4 O10 1.224(7) . ?
N4 O11 1.237(8) . ?
N4 O12 1.238(8) . ?
N40 O100 1.224(7) . ?
N40 O110 1.237(8) . ?
N40 O120 1.238(8) . ?
N5 O13 1.224(7) . ?
N5 O14 1.238(8) . ?
N1S C1S 1.108(12) . ?
C1S C2S 1.419(14) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.109(12) . ?
C3S C4S 1.420(14) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N3S C5S 1.109(12) . ?
C5S C6S 1.421(14) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
N3X C5X 1.109(12) . ?
C5X C6X 1.420(14) . ?
C6X H6X1 0.9800 . ?
C6X H6X2 0.9800 . ?
C6X H6X3 0.9800 . ?
N4S C7S 1.109(12) . ?
C7S C8S 1.420(14) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
N4X C7X 1.109(12) . ?
C7X C8X 1.420(14) . ?
C8X H8X1 0.9800 . ?
C8X H8X2 0.9800 . ?
C8X H8X3 0.9800 . ?
N5S C9S 1.108(12) . ?
C9S C10S 1.420(14) . ?
C10S H10E 0.9800 . ?
C10S H10F 0.9800 . ?
C10S H10G 0.9800 . ?
N6S C11S 1.110(12) . ?
C11S C12S 1.421(14) . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
N6X C11X 1.109(12) . ?
C11X C12X 1.420(14) . ?
C12X H12F 0.9800 . ?
C12X H12G 0.9800 . ?
C12X H12H 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
N8A Eu1A N3A 156.7(2) . . ?
N8A Eu1A N1A 78.3(2) . . ?
N3A Eu1A N1A 78.4(2) . . ?
N8A Eu1A N7A 62.8(2) . . ?
N3A Eu1A N7A 124.6(2) . . ?
N1A Eu1A N7A 106.6(2) . . ?
N8A Eu1A N4A 125.3(2) . . ?
N3A Eu1A N4A 62.5(2) . . ?
N1A Eu1A N4A 106.1(2) . . ?
N7A Eu1A N4A 147.3(2) . . ?
N8A Eu1A N6A 117.2(2) . . ?
N3A Eu1A N6A 82.8(2) . . ?
N1A Eu1A N6A 145.4(2) . . ?
N7A Eu1A N6A 62.08(19) . . ?
N4A Eu1A N6A 90.13(19) . . ?
N8A Eu1A N5A 83.3(2) . . ?
N3A Eu1A N5A 117.0(2) . . ?
N1A Eu1A N5A 145.6(2) . . ?
N7A Eu1A N5A 89.9(2) . . ?
N4A Eu1A N5A 62.5(2) . . ?
N6A Eu1A N5A 68.98(19) . . ?
N8A Eu1A N9A 67.5(2) . . ?
N3A Eu1A N9A 102.1(2) . . ?
N1A Eu1A N9A 63.9(2) . . ?
N7A Eu1A N9A 130.2(2) . . ?
N4A Eu1A N9A 66.7(2) . . ?
N6A Eu1A N9A 149.5(2) . . ?
N5A Eu1A N9A 82.3(2) . . ?
N8A Eu1A N2A 102.1(2) . . ?
N3A Eu1A N2A 66.8(2) . . ?
N1A Eu1A N2A 63.7(2) . . ?
N7A Eu1A N2A 67.3(2) . . ?
N4A Eu1A N2A 129.3(2) . . ?
N6A Eu1A N2A 82.3(2) . . ?
N5A Eu1A N2A 149.62(19) . . ?
N9A Eu1A N2A 127.6(2) . . ?
C35A N1A C3A 119.2(8) . . ?
C35A N1A Eu1A 119.7(6) . . ?
C3A N1A Eu1A 120.9(5) . . ?
C5A N2A C4A 115.3(7) . . ?
C5A N2A Eu1A 111.5(4) . . ?
C4A N2A Eu1A 107.5(5) . . ?
C5A N2A H2A 107.4 . . ?
C4A N2A H2A 107.4 . . ?
Eu1A N2A H2A 107.4 . . ?
C10A N3A C9A 112.5(6) . . ?
C10A N3A Eu1A 114.6(5) . . ?
C9A N3A Eu1A 113.7(5) . . ?
C10A N3A H3A 105.0 . . ?
C9A N3A H3A 105.0 . . ?
Eu1A N3A H3A 105.0 . . ?
C11A N4A C15A 119.2(7) . . ?
C11A N4A Eu1A 120.7(5) . . ?
C15A N4A Eu1A 120.0(5) . . ?
C16A N5A C17A 108.6(7) . . ?
C16A N5A Eu1A 113.0(5) . . ?
C17A N5A Eu1A 109.3(5) . . ?
C16A N5A H5A 108.6 . . ?
C17A N5A H5A 108.6 . . ?
Eu1A N5A H5A 108.6 . . ?
C21A N6A C22A 108.2(6) . . ?
C21A N6A Eu1A 110.4(4) . . ?
C22A N6A Eu1A 112.2(4) . . ?
C21A N6A H6A 108.7 . . ?
C22A N6A H6A 108.7 . . ?
Eu1A N6A H6A 108.7 . . ?
C23A N7A C27A 117.5(6) . . ?
C23A N7A Eu1A 120.3(5) . . ?
C27A N7A Eu1A 121.5(5) . . ?
C29A N8A C28A 111.5(7) . . ?
C29A N8A Eu1A 113.7(6) . . ?
C28A N8A Eu1A 117.4(6) . . ?
C29A N8A H8A 104.2 . . ?
C28A N8A H8A 104.2 . . ?
Eu1A N8A H8A 104.2 . . ?
C34A N9A C33A 115.1(7) . . ?
C34A N9A Eu1A 108.0(5) . . ?
C33A N9A Eu1A 110.6(5) . . ?
C34A N9A H9A 107.6 . . ?
C33A N9A H9A 107.6 . . ?
Eu1A N9A H9A 107.6 . . ?
C36A C1A C2A 120.4(11) . . ?
C36A C1A H1A 119.8 . . ?
C2A C1A H1A 119.8 . . ?
C3A C2A C1A 119.1(12) . . ?
C3A C2A H2A1 120.5 . . ?
C1A C2A H2A1 120.5 . . ?
N1A C3A C2A 121.1(9) . . ?
N1A C3A C4A 115.7(8) . . ?
C2A C3A C4A 123.2(10) . . ?
N2A C4A C3A 113.2(7) . . ?
N2A C4A H4A1 108.9 . . ?
C3A C4A H4A1 108.9 . . ?
N2A C4A H4A2 108.9 . . ?
C3A C4A H4A2 108.9 . . ?
H4A1 C4A H4A2 107.7 . . ?
N2A C5A C9A 113.5(6) . . ?
N2A C5A C6A 121.9(7) . . ?
C9A C5A C6A 102.4(7) . . ?
N2A C5A H5A1 106.0 . . ?
C9A C5A H5A1 106.0 . . ?
C6A C5A H5A1 106.0 . . ?
C7A C6A C5A 103.8(8) . . ?
C7A C6A H6A1 111.0 . . ?
C5A C6A H6A1 111.0 . . ?
C7A C6A H6A2 111.0 . . ?
C5A C6A H6A2 111.0 . . ?
H6A1 C6A H6A2 109.0 . . ?
C6A C7A C8A 107.9(8) . . ?
C6A C7A H7A1 110.1 . . ?
C8A C7A H7A1 110.1 . . ?
C6A C7A H7A2 110.1 . . ?
C8A C7A H7A2 110.1 . . ?
H7A1 C7A H7A2 108.4 . . ?
C9A C8A C7A 101.7(7) . . ?
C9A C8A H8A1 111.4 . . ?
C7A C8A H8A1 111.4 . . ?
C9A C8A H8A2 111.4 . . ?
C7A C8A H8A2 111.4 . . ?
H8A1 C8A H8A2 109.3 . . ?
N3A C9A C5A 110.7(7) . . ?
N3A C9A C8A 116.0(7) . . ?
C5A C9A C8A 104.3(7) . . ?
N3A C9A H9A1 108.5 . . ?
C5A C9A H9A1 108.5 . . ?
C8A C9A H9A1 108.5 . . ?
N3A C10A C11A 111.5(7) . . ?
N3A C10A H10A 109.3 . . ?
C11A C10A H10A 109.3 . . ?
N3A C10A H10B 109.3 . . ?
C11A C10A H10B 109.3 . . ?
H10A C10A H10B 108.0 . . ?
N4A C11A C12A 121.4(8) . . ?
N4A C11A C10A 117.1(6) . . ?
C12A C11A C10A 121.4(7) . . ?
C13A C12A C11A 118.3(8) . . ?
C13A C12A H12A 120.8 . . ?
C11A C12A H12A 120.8 . . ?
C12A C13A C14A 121.3(8) . . ?
C12A C13A H13A 119.4 . . ?
C14A C13A H13A 119.4 . . ?
C13A C14A C15A 118.7(9) . . ?
C13A C14A H14A 120.6 . . ?
C15A C14A H14A 120.6 . . ?
N4A C15A C14A 120.9(8) . . ?
N4A C15A C16A 117.3(7) . . ?
C14A C15A C16A 121.7(8) . . ?
N5A C16A C15A 109.8(7) . . ?
N5A C16A H16A 109.7 . . ?
C15A C16A H16A 109.7 . . ?
N5A C16A H16B 109.7 . . ?
C15A C16A H16B 109.7 . . ?
H16A C16A H16B 108.2 . . ?
N5A C17A C21A 112.0(6) . . ?
N5A C17A C18A 116.1(7) . . ?
C21A C17A C18A 102.3(6) . . ?
N5A C17A H17A 108.7 . . ?
C21A C17A H17A 108.7 . . ?
C18A C17A H17A 108.7 . . ?
C19A C18A C17A 104.4(7) . . ?
C19A C18A H18A 110.9 . . ?
C17A C18A H18A 110.9 . . ?
C19A C18A H18B 110.9 . . ?
C17A C18A H18B 110.9 . . ?
H18A C18A H18B 108.9 . . ?
C20A C19A C18A 106.3(6) . . ?
C20A C19A H19A 110.5 . . ?
C18A C19A H19A 110.5 . . ?
C20A C19A H19B 110.5 . . ?
C18A C19A H19B 110.5 . . ?
H19A C19A H19B 108.7 . . ?
C21A C20A C19A 104.8(7) . . ?
C21A C20A H20A 110.8 . . ?
C19A C20A H20A 110.8 . . ?
C21A C20A H20B 110.8 . . ?
C19A C20A H20B 110.8 . . ?
H20A C20A H20B 108.9 . . ?
N6A C21A C20A 118.2(7) . . ?
N6A C21A C17A 110.2(6) . . ?
C20A C21A C17A 102.8(7) . . ?
N6A C21A H21A 108.4 . . ?
C20A C21A H21A 108.4 . . ?
C17A C21A H21A 108.4 . . ?
N6A C22A C23A 110.7(6) . . ?
N6A C22A H22A 109.5 . . ?
C23A C22A H22A 109.5 . . ?
N6A C22A H22B 109.5 . . ?
C23A C22A H22B 109.5 . . ?
H22A C22A H22B 108.1 . . ?
N7A C23A C24A 122.4(7) . . ?
N7A C23A C22A 116.4(6) . . ?
C24A C23A C22A 121.2(7) . . ?
C25A C24A C23A 119.5(8) . . ?
C25A C24A H24A 120.2 . . ?
C23A C24A H24A 120.2 . . ?
C24A C25A C26A 119.3(8) . . ?
C24A C25A H25A 120.4 . . ?
C26A C25A H25A 120.4 . . ?
C25A C26A C27A 118.9(8) . . ?
C25A C26A H26A 120.6 . . ?
C27A C26A H26A 120.6 . . ?
N7A C27A C26A 122.3(8) . . ?
N7A C27A C28A 116.4(7) . . ?
C26A C27A C28A 121.3(8) . . ?
N8A C28A C27A 111.3(7) . . ?
N8A C28A H28A 109.4 . . ?
C27A C28A H28A 109.4 . . ?
N8A C28A H28B 109.4 . . ?
C27A C28A H28B 109.4 . . ?
H28A C28A H28B 108.0 . . ?
N8A C29A C33A 110.6(7) . . ?
N8A C29A C30A 119.4(9) . . ?
C33A C29A C30A 102.7(9) . . ?
N8A C29A H29A 107.9 . . ?
C33A C29A H29A 107.9 . . ?
C30A C29A H29A 107.9 . . ?
C31A C30A C29A 104.4(10) . . ?
C31A C30A H30A 110.9 . . ?
C29A C30A H30A 110.9 . . ?
C31A C30A H30B 110.9 . . ?
C29A C30A H30B 110.9 . . ?
H30A C30A H30B 108.9 . . ?
C32A C31A C30A 107.7(9) . . ?
C32A C31A H31A 110.2 . . ?
C30A C31A H31A 110.2 . . ?
C32A C31A H31B 110.2 . . ?
C30A C31A H31B 110.2 . . ?
H31A C31A H31B 108.5 . . ?
C31A C32A C33A 105.1(9) . . ?
C31A C32A H32A 110.7 . . ?
C33A C32A H32A 110.7 . . ?
C31A C32A H32B 110.7 . . ?
C33A C32A H32B 110.7 . . ?
H32A C32A H32B 108.8 . . ?
N9A C33A C29A 113.5(8) . . ?
N9A C33A C32A 122.2(9) . . ?
C29A C33A C32A 102.2(8) . . ?
N9A C33A H33A 105.9 . . ?
C29A C33A H33A 105.9 . . ?
C32A C33A H33A 105.9 . . ?
N9A C34A C35A 114.0(7) . . ?
N9A C34A H34A 108.7 . . ?
C35A C34A H34A 108.7 . . ?
N9A C34A H34B 108.7 . . ?
C35A C34A H34B 108.7 . . ?
H34A C34A H34B 107.6 . . ?
N1A C35A C36A 121.8(10) . . ?
N1A C35A C34A 118.0(8) . . ?
C36A C35A C34A 120.2(9) . . ?
C1A C36A C35A 118.3(10) . . ?
C1A C36A H36A 120.9 . . ?
C35A C36A H36A 120.9 . . ?
N8B Eu1B N1B 78.3(3) . . ?
N8B Eu1B N3B 156.6(3) . . ?
N1B Eu1B N3B 78.3(2) . . ?
N8B Eu1B N7B 63.1(2) . . ?
N1B Eu1B N7B 106.6(2) . . ?
N3B Eu1B N7B 125.0(2) . . ?
N8B Eu1B N4B 124.8(3) . . ?
N1B Eu1B N4B 106.3(2) . . ?
N3B Eu1B N4B 62.5(2) . . ?
N7B Eu1B N4B 147.1(2) . . ?
N8B Eu1B N6B 117.7(2) . . ?
N1B Eu1B N6B 145.3(3) . . ?
N3B Eu1B N6B 82.7(2) . . ?
N7B Eu1B N6B 62.4(2) . . ?
N4B Eu1B N6B 89.8(2) . . ?
N8B Eu1B N5B 83.2(3) . . ?
N1B Eu1B N5B 145.8(3) . . ?
N3B Eu1B N5B 116.8(2) . . ?
N7B Eu1B N5B 89.8(2) . . ?
N4B Eu1B N5B 62.3(2) . . ?
N6B Eu1B N5B 68.8(2) . . ?
N8B Eu1B N9B 67.5(2) . . ?
N1B Eu1B N9B 63.8(3) . . ?
N3B Eu1B N9B 101.5(2) . . ?
N7B Eu1B N9B 130.5(2) . . ?
N4B Eu1B N9B 66.5(2) . . ?
N6B Eu1B N9B 149.4(2) . . ?
N5B Eu1B N9B 82.6(2) . . ?
N8B Eu1B N2B 102.5(2) . . ?
N1B Eu1B N2B 63.5(2) . . ?
N3B Eu1B N2B 66.9(2) . . ?
N7B Eu1B N2B 67.5(2) . . ?
N4B Eu1B N2B 129.4(2) . . ?
N6B Eu1B N2B 82.4(2) . . ?
N5B Eu1B N2B 149.6(2) . . ?
N9B Eu1B N2B 127.4(2) . . ?
C35B N1B C3B 119.6(8) . . ?
C35B N1B Eu1B 119.8(7) . . ?
C3B N1B Eu1B 120.6(5) . . ?
C5B N2B C4B 115.0(7) . . ?
C5B N2B Eu1B 111.4(5) . . ?
C4B N2B Eu1B 107.3(5) . . ?
C5B N2B H2B 107.6 . . ?
C4B N2B H2B 107.6 . . ?
Eu1B N2B H2B 107.6 . . ?
C10B N3B C9B 112.1(7) . . ?
C10B N3B Eu1B 114.5(5) . . ?
C9B N3B Eu1B 112.7(5) . . ?
C10B N3B H3B 105.6 . . ?
C9B N3B H3B 105.6 . . ?
Eu1B N3B H3B 105.6 . . ?
C11B N4B C15B 119.3(7) . . ?
C11B N4B Eu1B 120.8(6) . . ?
C15B N4B Eu1B 119.8(5) . . ?
C16B N5B C17B 107.6(7) . . ?
C16B N5B Eu1B 112.4(5) . . ?
C17B N5B Eu1B 108.7(5) . . ?
C16B N5B H5B 109.3 . . ?
C17B N5B H5B 109.3 . . ?
Eu1B N5B H5B 109.3 . . ?
C21B N6B C22B 108.2(7) . . ?
C21B N6B Eu1B 111.5(5) . . ?
C22B N6B Eu1B 112.6(5) . . ?
C21B N6B H6B 108.1 . . ?
C22B N6B H6B 108.1 . . ?
Eu1B N6B H6B 108.1 . . ?
C23B N7B C27B 116.8(7) . . ?
C23B N7B Eu1B 121.1(5) . . ?
C27B N7B Eu1B 121.9(5) . . ?
C29B N8B C28B 111.9(7) . . ?
C29B N8B Eu1B 113.5(6) . . ?
C28B N8B Eu1B 117.7(6) . . ?
C29B N8B H8B 103.9 . . ?
C28B N8B H8B 103.9 . . ?
Eu1B N8B H8B 103.9 . . ?
C34B N9B C33B 114.6(8) . . ?
C34B N9B Eu1B 107.7(6) . . ?
C33B N9B Eu1B 110.7(5) . . ?
C34B N9B H9B 107.9 . . ?
C33B N9B H9B 107.9 . . ?
Eu1B N9B H9B 107.9 . . ?
C36B C1B C2B 120.6(11) . . ?
C36B C1B H1B 119.7 . . ?
C2B C1B H1B 119.7 . . ?
C3B C2B C1B 119.1(12) . . ?
C3B C2B H2B1 120.5 . . ?
C1B C2B H2B1 120.5 . . ?
N1B C3B C2B 120.9(9) . . ?
N1B C3B C4B 116.1(8) . . ?
C2B C3B C4B 123.0(10) . . ?
N2B C4B C3B 113.7(8) . . ?
N2B C4B H4B1 108.8 . . ?
C3B C4B H4B1 108.8 . . ?
N2B C4B H4B2 108.8 . . ?
C3B C4B H4B2 108.8 . . ?
H4B1 C4B H4B2 107.7 . . ?
N2B C5B C9B 113.4(7) . . ?
N2B C5B C6B 121.2(7) . . ?
C9B C5B C6B 102.6(7) . . ?
N2B C5B H5B1 106.2 . . ?
C9B C5B H5B1 106.2 . . ?
C6B C5B H5B1 106.2 . . ?
C7B C6B C5B 104.5(8) . . ?
C7B C6B H6B1 110.9 . . ?
C5B C6B H6B1 110.9 . . ?
C7B C6B H6B2 110.9 . . ?
C5B C6B H6B2 110.9 . . ?
H6B1 C6B H6B2 108.9 . . ?
C6B C7B C8B 108.1(8) . . ?
C6B C7B H7B1 110.1 . . ?
C8B C7B H7B1 110.1 . . ?
C6B C7B H7B2 110.1 . . ?
C8B C7B H7B2 110.1 . . ?
H7B1 C7B H7B2 108.4 . . ?
C9B C8B C7B 101.3(8) . . ?
C9B C8B H8B1 111.5 . . ?
C7B C8B H8B1 111.5 . . ?
C9B C8B H8B2 111.5 . . ?
C7B C8B H8B2 111.5 . . ?
H8B1 C8B H8B2 109.3 . . ?
N3B C9B C5B 110.3(7) . . ?
N3B C9B C8B 115.9(8) . . ?
C5B C9B C8B 104.1(7) . . ?
N3B C9B H9B1 108.8 . . ?
C5B C9B H9B1 108.8 . . ?
C8B C9B H9B1 108.8 . . ?
N3B C10B C11B 111.7(7) . . ?
N3B C10B H10C 109.3 . . ?
C11B C10B H10C 109.3 . . ?
N3B C10B H10D 109.3 . . ?
C11B C10B H10D 109.3 . . ?
H10C C10B H10D 107.9 . . ?
N4B C11B C12B 121.4(8) . . ?
N4B C11B C10B 117.0(7) . . ?
C12B C11B C10B 121.6(7) . . ?
C13B C12B C11B 118.3(8) . . ?
C13B C12B H12B 120.8 . . ?
C11B C12B H12B 120.8 . . ?
C12B C13B C14B 121.4(9) . . ?
C12B C13B H13B 119.3 . . ?
C14B C13B H13B 119.3 . . ?
C13B C14B C15B 118.6(9) . . ?
C13B C14B H14B 120.7 . . ?
C15B C14B H14B 120.7 . . ?
N4B C15B C14B 121.0(8) . . ?
N4B C15B C16B 117.3(7) . . ?
C14B C15B C16B 121.8(8) . . ?
N5B C16B C15B 108.9(7) . . ?
N5B C16B H16C 109.9 . . ?
C15B C16B H16C 109.9 . . ?
N5B C16B H16D 109.9 . . ?
C15B C16B H16D 109.9 . . ?
H16C C16B H16D 108.3 . . ?
N5B C17B C21B 111.9(7) . . ?
N5B C17B C18B 116.3(8) . . ?
C21B C17B C18B 102.3(7) . . ?
N5B C17B H17B 108.7 . . ?
C21B C17B H17B 108.7 . . ?
C18B C17B H17B 108.7 . . ?
C19B C18B C17B 104.2(8) . . ?
C19B C18B H18C 110.9 . . ?
C17B C18B H18C 110.9 . . ?
C19B C18B H18D 110.9 . . ?
C17B C18B H18D 110.9 . . ?
H18C C18B H18D 108.9 . . ?
C20B C19B C18B 106.2(6) . . ?
C20B C19B H19C 110.5 . . ?
C18B C19B H19C 110.5 . . ?
C20B C19B H19D 110.5 . . ?
C18B C19B H19D 110.5 . . ?
H19C C19B H19D 108.7 . . ?
C21B C20B C19B 104.8(7) . . ?
C21B C20B H20C 110.8 . . ?
C19B C20B H20C 110.8 . . ?
C21B C20B H20D 110.8 . . ?
C19B C20B H20D 110.8 . . ?
H20C C20B H20D 108.9 . . ?
N6B C21B C17B 110.7(7) . . ?
N6B C21B C20B 118.3(8) . . ?
C17B C21B C20B 102.6(7) . . ?
N6B C21B H21B 108.3 . . ?
C17B C21B H21B 108.3 . . ?
C20B C21B H21B 108.3 . . ?
N6B C22B C23B 109.8(7) . . ?
N6B C22B H22C 109.7 . . ?
C23B C22B H22C 109.7 . . ?
N6B C22B H22D 109.7 . . ?
C23B C22B H22D 109.7 . . ?
H22C C22B H22D 108.2 . . ?
N7B C23B C24B 122.7(8) . . ?
N7B C23B C22B 116.0(7) . . ?
C24B C23B C22B 121.1(8) . . ?
C25B C24B C23B 119.6(8) . . ?
C25B C24B H24B 120.2 . . ?
C23B C24B H24B 120.2 . . ?
C24B C25B C26B 119.0(8) . . ?
C24B C25B H25B 120.5 . . ?
C26B C25B H25B 120.5 . . ?
C25B C26B C27B 118.8(9) . . ?
C25B C26B H26B 120.6 . . ?
C27B C26B H26B 120.6 . . ?
N7B C27B C26B 122.6(8) . . ?
N7B C27B C28B 116.0(8) . . ?
C26B C27B C28B 121.2(8) . . ?
N8B C28B C27B 110.4(8) . . ?
N8B C28B H28C 109.6 . . ?
C27B C28B H28C 109.6 . . ?
N8B C28B H28D 109.6 . . ?
C27B C28B H28D 109.6 . . ?
H28C C28B H28D 108.1 . . ?
N8B C29B C33B 110.5(8) . . ?
N8B C29B C30B 119.6(10) . . ?
C33B C29B C30B 102.5(9) . . ?
N8B C29B H29B 107.9 . . ?
C33B C29B H29B 107.9 . . ?
C30B C29B H29B 107.9 . . ?
C31B C30B C29B 104.3(10) . . ?
C31B C30B H30C 110.9 . . ?
C29B C30B H30C 110.9 . . ?
C31B C30B H30D 110.9 . . ?
C29B C30B H30D 110.9 . . ?
H30C C30B H30D 108.9 . . ?
C32B C31B C30B 107.7(9) . . ?
C32B C31B H31C 110.2 . . ?
C30B C31B H31C 110.2 . . ?
C32B C31B H31D 110.2 . . ?
C30B C31B H31D 110.2 . . ?
H31C C31B H31D 108.5 . . ?
C31B C32B C33B 105.0(10) . . ?
C31B C32B H32C 110.7 . . ?
C33B C32B H32C 110.7 . . ?
C31B C32B H32D 110.7 . . ?
C33B C32B H32D 110.7 . . ?
H32C C32B H32D 108.8 . . ?
N9B C33B C29B 113.8(8) . . ?
N9B C33B C32B 122.0(9) . . ?
C29B C33B C32B 102.1(9) . . ?
N9B C33B H33B 106.0 . . ?
C29B C33B H33B 106.0 . . ?
C32B C33B H33B 106.0 . . ?
N9B C34B C35B 113.4(8) . . ?
N9B C34B H34C 108.9 . . ?
C35B C34B H34C 108.9 . . ?
N9B C34B H34D 108.9 . . ?
C35B C34B H34D 108.9 . . ?
H34C C34B H34D 107.7 . . ?
N1B C35B C36B 121.7(11) . . ?
N1B C35B C34B 117.8(8) . . ?
C36B C35B C34B 120.5(9) . . ?
C1B C36B C35B 118.2(11) . . ?
C1B C36B H36B 120.9 . . ?
C35B C36B H36B 120.9 . . ?
O1 N1 O2 119.8(7) . . ?
O1 N1 O3 121.2(6) . . ?
O2 N1 O3 119.0(6) . . ?
O4 N2 O5 119.4(7) . . ?
O4 N2 O6 121.1(6) . . ?
O5 N2 O6 119.2(7) . . ?
O40 N20 O50 119.4(7) . . ?
O40 N20 O60 121.1(7) . . ?
O50 N20 O60 119.2(7) . . ?
O7 N3 O8 118.9(7) . . ?
O7 N3 O9 120.0(7) . . ?
O8 N3 O9 119.2(7) . . ?
O70 N30 O80 119.6(7) . . ?
O70 N30 O90 121.0(7) . . ?
O80 N30 O90 119.4(7) . . ?
O10 N4 O11 119.5(7) . . ?
O10 N4 O12 120.9(7) . . ?
O11 N4 O12 119.2(7) . . ?
O100 N40 O110 119.6(7) . . ?
O100 N40 O120 121.0(7) . . ?
O110 N40 O120 119.3(7) . . ?
O13 N5 O14 119.3(8) . . ?
N1S C1S C2S 177.3(17) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 171(2) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N3S C5S C6S 170(3) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
N3X C5X C6X 171(3) . . ?
C5X C6X H6X1 109.5 . . ?
C5X C6X H6X2 109.5 . . ?
H6X1 C6X H6X2 109.5 . . ?
C5X C6X H6X3 109.5 . . ?
H6X1 C6X H6X3 109.5 . . ?
H6X2 C6X H6X3 109.5 . . ?
N4S C7S C8S 172(3) . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
N4X C7X C8X 172(3) . . ?
C7X C8X H8X1 109.5 . . ?
C7X C8X H8X2 109.5 . . ?
H8X1 C8X H8X2 109.5 . . ?
C7X C8X H8X3 109.5 . . ?
H8X1 C8X H8X3 109.5 . . ?
H8X2 C8X H8X3 109.5 . . ?
N5S C9S C10S 173(3) . . ?
C9S C10S H10E 109.5 . . ?
C9S C10S H10F 109.5 . . ?
H10E C10S H10F 109.5 . . ?
C9S C10S H10G 109.5 . . ?
H10E C10S H10G 109.5 . . ?
H10F C10S H10G 109.5 . . ?
N6S C11S C12S 170(3) . . ?
C11S C12S H12C 109.5 . . ?
C11S C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
C11S C12S H12E 109.5 . . ?
H12C C12S H12E 109.5 . . ?
H12D C12S H12E 109.5 . . ?
N6X C11X C12X 171(3) . . ?
C11X C12X H12F 109.5 . . ?
C11X C12X H12G 109.5 . . ?
H12F C12X H12G 109.5 . . ?
C11X C12X H12H 109.5 . . ?
H12F C12X H12H 109.5 . . ?
H12G C12X H12H 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C36A C1A C2A C3A 2(2) . . . . ?
C35A N1A C3A C2A 1.3(14) . . . . ?
Eu1A N1A C3A C2A -174.0(8) . . . . ?
C35A N1A C3A C4A -178.2(9) . . . . ?
Eu1A N1A C3A C4A 6.5(10) . . . . ?
C1A C2A C3A N1A -2.7(17) . . . . ?
C1A C2A C3A C4A 176.8(11) . . . . ?
C5A N2A C4A C3A -76.2(10) . . . . ?
Eu1A N2A C4A C3A 48.8(9) . . . . ?
N1A C3A C4A N2A -39.3(11) . . . . ?
C2A C3A C4A N2A 141.2(10) . . . . ?
C4A N2A C5A C9A 87.1(8) . . . . ?
Eu1A N2A C5A C9A -35.8(7) . . . . ?
C4A N2A C5A C6A -35.9(10) . . . . ?
Eu1A N2A C5A C6A -158.8(6) . . . . ?
N2A C5A C6A C7A 168.2(7) . . . . ?
C9A C5A C6A C7A 40.1(8) . . . . ?
C5A C6A C7A C8A -20.7(10) . . . . ?
C6A C7A C8A C9A -6.1(10) . . . . ?
C10A N3A C9A C5A -179.8(7) . . . . ?
Eu1A N3A C9A C5A -47.5(8) . . . . ?
C10A N3A C9A C8A 61.6(10) . . . . ?
Eu1A N3A C9A C8A -166.1(6) . . . . ?
N2A C5A C9A N3A 56.5(9) . . . . ?
C6A C5A C9A N3A -170.3(7) . . . . ?
N2A C5A C9A C8A -178.1(7) . . . . ?
C6A C5A C9A C8A -44.9(8) . . . . ?
C7A C8A C9A N3A 153.0(8) . . . . ?
C7A C8A C9A C5A 31.0(9) . . . . ?
C9A N3A C10A C11A 173.9(7) . . . . ?
Eu1A N3A C10A C11A 42.1(9) . . . . ?
C15A N4A C11A C12A 1.7(13) . . . . ?
Eu1A N4A C11A C12A 179.9(7) . . . . ?
C15A N4A C11A C10A -177.3(8) . . . . ?
Eu1A N4A C11A C10A 0.8(11) . . . . ?
N3A C10A C11A N4A -28.3(12) . . . . ?
N3A C10A C11A C12A 152.6(8) . . . . ?
N4A C11A C12A C13A -0.3(15) . . . . ?
C10A C11A C12A C13A 178.7(10) . . . . ?
C11A C12A C13A C14A 0.1(17) . . . . ?
C12A C13A C14A C15A -1.3(18) . . . . ?
C11A N4A C15A C14A -3.0(13) . . . . ?
Eu1A N4A C15A C14A 178.8(7) . . . . ?
C11A N4A C15A C16A 179.5(8) . . . . ?
Eu1A N4A C15A C16A 1.3(10) . . . . ?
C13A C14A C15A N4A 2.8(15) . . . . ?
C13A C14A C15A C16A -179.8(10) . . . . ?
C17A N5A C16A C15A 74.9(9) . . . . ?
Eu1A N5A C16A C15A -46.5(8) . . . . ?
N4A C15A C16A N5A 30.3(11) . . . . ?
C14A C15A C16A N5A -147.3(9) . . . . ?
C16A N5A C17A C21A -168.5(7) . . . . ?
Eu1A N5A C17A C21A -44.9(7) . . . . ?
C16A N5A C17A C18A 74.5(9) . . . . ?
Eu1A N5A C17A C18A -161.9(6) . . . . ?
N5A C17A C18A C19A 157.6(8) . . . . ?
C21A C17A C18A C19A 35.3(10) . . . . ?
C17A C18A C19A C20A -13.0(12) . . . . ?
C18A C19A C20A C21A -14.3(12) . . . . ?
C22A N6A C21A C20A 73.3(9) . . . . ?
Eu1A N6A C21A C20A -163.6(6) . . . . ?
C22A N6A C21A C17A -169.0(6) . . . . ?
Eu1A N6A C21A C17A -45.9(7) . . . . ?
C19A C20A C21A N6A 158.1(8) . . . . ?
C19A C20A C21A C17A 36.5(10) . . . . ?
N5A C17A C21A N6A 63.6(8) . . . . ?
C18A C17A C21A N6A -171.4(7) . . . . ?
N5A C17A C21A C20A -169.5(7) . . . . ?
C18A C17A C21A C20A -44.5(9) . . . . ?
C21A N6A C22A C23A 75.6(8) . . . . ?
Eu1A N6A C22A C23A -46.4(8) . . . . ?
C27A N7A C23A C24A -0.3(14) . . . . ?
Eu1A N7A C23A C24A -170.5(7) . . . . ?
C27A N7A C23A C22A 178.5(8) . . . . ?
Eu1A N7A C23A C22A 8.2(11) . . . . ?
N6A C22A C23A N7A 25.7(11) . . . . ?
N6A C22A C23A C24A -155.5(9) . . . . ?
N7A C23A C24A C25A -1.0(16) . . . . ?
C22A C23A C24A C25A -179.6(10) . . . . ?
C23A C24A C25A C26A -0.2(17) . . . . ?
C24A C25A C26A C27A 2.5(17) . . . . ?
C23A N7A C27A C26A 2.7(15) . . . . ?
Eu1A N7A C27A C26A 172.8(8) . . . . ?
C23A N7A C27A C28A -175.9(9) . . . . ?
Eu1A N7A C27A C28A -5.8(12) . . . . ?
C25A C26A C27A N7A -3.8(17) . . . . ?
C25A C26A C27A C28A 174.7(11) . . . . ?
C29A N8A C28A C27A 170.0(9) . . . . ?
Eu1A N8A C28A C27A 36.3(11) . . . . ?
N7A C27A C28A N8A -19.5(14) . . . . ?
C26A C27A C28A N8A 161.8(10) . . . . ?
C28A N8A C29A C33A 176.8(9) . . . . ?
Eu1A N8A C29A C33A -47.8(11) . . . . ?
C28A N8A C29A C30A 58.0(14) . . . . ?
Eu1A N8A C29A C30A -166.5(9) . . . . ?
N8A C29A C30A C31A 151.1(11) . . . . ?
C33A C29A C30A C31A 28.4(13) . . . . ?
C29A C30A C31A C32A -4.5(16) . . . . ?
C30A C31A C32A C33A -21.4(16) . . . . ?
C34A N9A C33A C29A 87.6(10) . . . . ?
Eu1A N9A C33A C29A -35.2(10) . . . . ?
C34A N9A C33A C32A -35.6(14) . . . . ?
Eu1A N9A C33A C32A -158.4(9) . . . . ?
N8A C29A C33A N9A 56.8(12) . . . . ?
C30A C29A C33A N9A -174.8(9) . . . . ?
N8A C29A C33A C32A -169.6(10) . . . . ?
C30A C29A C33A C32A -41.2(12) . . . . ?
C31A C32A C33A N9A 167.5(11) . . . . ?
C31A C32A C33A C29A 39.2(13) . . . . ?
C33A N9A C34A C35A -79.6(10) . . . . ?
Eu1A N9A C34A C35A 44.6(9) . . . . ?
C3A N1A C35A C36A 0.8(15) . . . . ?
Eu1A N1A C35A C36A 176.1(8) . . . . ?
C3A N1A C35A C34A -177.0(9) . . . . ?
Eu1A N1A C35A C34A -1.7(12) . . . . ?
N9A C34A C35A N1A -31.3(13) . . . . ?
N9A C34A C35A C36A 150.9(10) . . . . ?
C2A C1A C36A C35A 0(2) . . . . ?
N1A C35A C36A C1A -1.5(17) . . . . ?
C34A C35A C36A C1A 176.3(11) . . . . ?
C36B C1B C2B C3B 2(4) . . . . ?
C35B N1B C3B C2B 0(2) . . . . ?
Eu1B N1B C3B C2B -179.0(15) . . . . ?
C35B N1B C3B C4B -179.8(12) . . . . ?
Eu1B N1B C3B C4B 0.7(15) . . . . ?
C1B C2B C3B N1B -1(3) . . . . ?
C1B C2B C3B C4B 179.2(19) . . . . ?
C5B N2B C4B C3B -76.6(11) . . . . ?
Eu1B N2B C4B C3B 48.0(10) . . . . ?
N1B C3B C4B N2B -35.0(15) . . . . ?
C2B C3B C4B N2B 144.6(17) . . . . ?
C4B N2B C5B C9B 87.8(9) . . . . ?
Eu1B N2B C5B C9B -34.6(8) . . . . ?
C4B N2B C5B C6B -35.0(11) . . . . ?
Eu1B N2B C5B C6B -157.4(8) . . . . ?
N2B C5B C6B C7B 165.0(10) . . . . ?
C9B C5B C6B C7B 37.2(12) . . . . ?
C5B C6B C7B C8B -15.9(15) . . . . ?
C6B C7B C8B C9B -10.8(14) . . . . ?
C10B N3B C9B C5B 179.1(8) . . . . ?
Eu1B N3B C9B C5B -50.0(8) . . . . ?
C10B N3B C9B C8B 61.2(11) . . . . ?
Eu1B N3B C9B C8B -168.0(7) . . . . ?
N2B C5B C9B N3B 57.5(9) . . . . ?
C6B C5B C9B N3B -169.9(8) . . . . ?
N2B C5B C9B C8B -177.5(8) . . . . ?
C6B C5B C9B C8B -44.9(10) . . . . ?
C7B C8B C9B N3B 155.2(10) . . . . ?
C7B C8B C9B C5B 33.9(11) . . . . ?
C9B N3B C10B C11B 171.9(9) . . . . ?
Eu1B N3B C10B C11B 42.0(10) . . . . ?
C15B N4B C11B C12B 1.0(18) . . . . ?
Eu1B N4B C11B C12B 179.2(10) . . . . ?
C15B N4B C11B C10B -176.9(10) . . . . ?
Eu1B N4B C11B C10B 1.2(14) . . . . ?
N3B C10B C11B N4B -28.5(15) . . . . ?
N3B C10B C11B C12B 153.5(12) . . . . ?
N4B C11B C12B C13B -2(2) . . . . ?
C10B C11B C12B C13B 176.0(14) . . . . ?
C11B C12B C13B C14B 3(3) . . . . ?
C12B C13B C14B C15B -3(3) . . . . ?
C11B N4B C15B C14B -1.0(19) . . . . ?
Eu1B N4B C15B C14B -179.2(12) . . . . ?
C11B N4B C15B C16B 178.5(10) . . . . ?
Eu1B N4B C15B C16B 0.3(14) . . . . ?
C13B C14B C15B N4B 2(2) . . . . ?
C13B C14B C15B C16B -177.7(15) . . . . ?
C17B N5B C16B C15B 70.9(10) . . . . ?
Eu1B N5B C16B C15B -48.8(9) . . . . ?
N4B C15B C16B N5B 32.5(13) . . . . ?
C14B C15B C16B N5B -148.1(14) . . . . ?
C16B N5B C17B C21B -169.5(8) . . . . ?
Eu1B N5B C17B C21B -47.5(8) . . . . ?
C16B N5B C17B C18B 73.5(10) . . . . ?
Eu1B N5B C17B C18B -164.5(8) . . . . ?
N5B C17B C18B C19B 158.3(12) . . . . ?
C21B C17B C18B C19B 36.1(13) . . . . ?
C17B C18B C19B C20B -13.6(18) . . . . ?
C18B C19B C20B C21B -14.0(18) . . . . ?
C22B N6B C21B C17B -166.5(7) . . . . ?
Eu1B N6B C21B C17B -42.1(9) . . . . ?
C22B N6B C21B C20B 75.6(10) . . . . ?
Eu1B N6B C21B C20B -160.0(8) . . . . ?
N5B C17B C21B N6B 62.6(10) . . . . ?
C18B C17B C21B N6B -172.2(9) . . . . ?
N5B C17B C21B C20B -170.3(9) . . . . ?
C18B C17B C21B C20B -45.1(10) . . . . ?
C19B C20B C21B N6B 158.8(12) . . . . ?
C19B C20B C21B C17B 36.7(13) . . . . ?
C21B N6B C22B C23B 75.9(10) . . . . ?
Eu1B N6B C22B C23B -47.9(10) . . . . ?
C27B N7B C23B C24B -3(3) . . . . ?
Eu1B N7B C23B C24B 173(2) . . . . ?
C27B N7B C23B C22B -178.3(13) . . . . ?
Eu1B N7B C23B C22B -2.2(17) . . . . ?
N6B C22B C23B N7B 33.2(15) . . . . ?
N6B C22B C23B C24B -142(2) . . . . ?
N7B C23B C24B C25B 1(4) . . . . ?
C22B C23B C24B C25B 176(3) . . . . ?
C23B C24B C25B C26B -2(5) . . . . ?
C24B C25B C26B C27B 6(5) . . . . ?
C23B N7B C27B C26B 7(2) . . . . ?
Eu1B N7B C27B C26B -169.4(17) . . . . ?
C23B N7B C27B C28B -178.4(13) . . . . ?
Eu1B N7B C27B C28B 5.5(18) . . . . ?
C25B C26B C27B N7B -8(4) . . . . ?
C25B C26B C27B C28B 177(2) . . . . ?
C29B N8B C28B C27B 172.6(11) . . . . ?
Eu1B N8B C28B C27B 38.4(13) . . . . ?
N7B C27B C28B N8B -28.0(18) . . . . ?
C26B C27B C28B N8B 147.0(19) . . . . ?
C28B N8B C29B C33B 175.2(11) . . . . ?
Eu1B N8B C29B C33B -48.6(12) . . . . ?
C28B N8B C29B C30B 56.7(16) . . . . ?
Eu1B N8B C29B C30B -167.1(11) . . . . ?
N8B C29B C30B C31B 151.9(15) . . . . ?
C33B C29B C30B C31B 29.3(17) . . . . ?
C29B C30B C31B C32B -5(2) . . . . ?
C30B C31B C32B C33B -21(2) . . . . ?
C34B N9B C33B C29B 88.2(11) . . . . ?
Eu1B N9B C33B C29B -33.8(11) . . . . ?
C34B N9B C33B C32B -34.8(15) . . . . ?
Eu1B N9B C33B C32B -156.8(11) . . . . ?
N8B C29B C33B N9B 56.3(13) . . . . ?
C30B C29B C33B N9B -175.2(11) . . . . ?
N8B C29B C33B C32B -170.4(12) . . . . ?
C30B C29B C33B C32B -41.9(14) . . . . ?
C31B C32B C33B N9B 167.7(14) . . . . ?
C31B C32B C33B C29B 39.5(17) . . . . ?
C33B N9B C34B C35B -77.5(12) . . . . ?
Eu1B N9B C34B C35B 46.2(10) . . . . ?
C3B N1B C35B C36B 0(2) . . . . ?
Eu1B N1B C35B C36B 179.2(17) . . . . ?
C3B N1B C35B C34B -179.0(12) . . . . ?
Eu1B N1B C35B C34B 0.4(17) . . . . ?
N9B C34B C35B N1B -33.8(17) . . . . ?
N9B C34B C35B C36B 147.4(19) . . . . ?
C2B C1B C36B C35B -1(4) . . . . ?
N1B C35B C36B C1B 1(4) . . . . ?
C34B C35B C36B C1B 179(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2A H2A O10 1.00 2.44 3.224(15) 135.0 .
N2A H2A N40 1.00 2.47 3.201(19) 129.4 .
N2A H2A O100 1.00 2.09 2.933(19) 140.4 .
N2A H2A O110 1.00 2.35 3.01(2) 122.0 .
N3A H3A N1 1.00 2.61 3.584(10) 164.9 7_556
N3A H3A O2 1.00 2.23 3.214(11) 166.6 7_556
N3A H3A O3 1.00 2.36 3.173(10) 138.0 7_556
N5A H5A N3 1.00 2.69 3.675(16) 169.5 .
N5A H5A O7 1.00 1.99 2.866(18) 144.3 .
N5A H5A O70 1.00 1.96 2.870(19) 149.4 .
N6A H6A N1 1.00 2.47 3.471(9) 178.0 7_556
N6A H6A O2 1.00 2.30 3.217(11) 151.7 7_556
N6A H6A O3 1.00 2.23 3.127(10) 148.0 7_556
N8A H8A O7 1.00 2.52 3.48(2) 161.4 .
N8A H8A O9 1.00 2.39 3.27(2) 147.1 .
N8A H8A N30 1.00 2.46 3.413(19) 160.2 .
N8A H8A O70 1.00 1.97 2.95(2) 167.2 .
N8A H8A O90 1.00 2.32 3.07(2) 131.6 .
N9A H9A O13 1.00 2.59 3.26(3) 124.8 .
N9A H9A O13 1.00 2.21 2.95(3) 129.1 4_655
N9A H9A O14 1.00 2.26 3.053(18) 135.1 .
N9A H9A O130 1.00 2.28 3.06(5) 134.9 .
N9A H9A O130 1.00 2.59 3.22(4) 121.7 4_655
C1A H1A O7 0.95 2.23 3.13(2) 158.6 8_545
C1A H1A O70 0.95 2.57 3.44(3) 152.2 8_545
C4A H4A1 O110 0.99 2.21 2.75(3) 113.3 .
C8A H8A2 O90 0.99 2.46 3.42(3) 162.0 5_545
C9A H9A1 N1A 1.00 2.67 3.241(11) 116.5 .
C10A H10B O8 0.99 2.58 3.426(17) 143.7 5_545
C10A H10B O80 0.99 2.59 3.343(17) 132.8 5_545
C14A H14A O120 0.95 2.64 3.32(3) 128.7 5
C16A H16A O120 0.99 2.23 3.175(18) 158.3 5
C16A H16B O14 0.99 2.50 3.314(16) 139.3 .
C16A H16B O140 0.99 2.63 3.39(2) 133.9 .
C18A H18A O12 0.99 2.65 3.51(2) 146.2 5
C18A H18A O120 0.99 2.28 3.20(2) 155.8 5
C20A H20B O4 0.99 2.60 3.572(17) 167.1 .
C20A H20B O40 0.99 2.37 3.34(2) 165.7 .
C22A H22A O6 0.99 2.61 3.401(13) 137.4 .
C22A H22A O40 0.99 2.65 3.54(2) 149.9 .
C22A H22A O60 0.99 2.53 3.33(2) 138.0 .
C22A H22B O10 0.99 2.52 3.320(14) 137.5 .
C24A H24A O60 0.95 2.58 3.42(2) 147.6 .
C28A H28A N6X 0.99 2.47 3.39(7) 154.2 5_445
C28A H28B O90 0.99 2.33 2.95(3) 120.0 .
C29A H29A N1A 1.00 2.61 3.215(15) 118.6 .
C34A H34A O1W 0.99 2.42 3.131(19) 128.7 5_545
C2S H2S1 N4 0.98 2.42 3.28(2) 145.6 .
C2S H2S1 O10 0.98 2.31 3.28(2) 172.1 .
C2S H2S1 O12 0.98 2.47 3.15(2) 126.2 .
C2S H2S1 O100 0.98 2.56 3.47(2) 152.8 .
C2S H2S3 O60 0.98 2.64 3.32(3) 126.5 .
C4S H4S2 N40 0.98 2.43 3.25(3) 141.3 .
C4S H4S2 O110 0.98 2.03 2.77(4) 130.3 .
C4S H4S2 O120 0.98 2.46 3.07(3) 120.0 .
C4S H4S3 O2W 0.98 2.06 3.00(5) 159.7 5_445
C6S H6S3 O1 0.98 2.41 3.15(5) 132.6 5
C10S H10F N4S 0.98 1.56 2.17(6) 115.9 .
C10S H10F N4X 0.98 2.22 2.77(5) 114.4 .
N2B H2B O1 1.00 2.47 3.348(12) 146.9 .
N3B H3B O4 1.00 1.91 2.896(16) 167.1 .
N5B H5B O4 1.00 2.09 3.080(15) 171.8 3_566
N5B H5B O5 1.00 2.45 3.152(15) 127.1 3_566
N6B H6B O4 1.00 2.22 3.197(14) 165.5 .
N6B H6B O5 1.00 2.56 3.307(15) 131.2 .
N8B H8B O4 1.00 2.29 3.247(17) 160.0 3_566
N9B H9B O1 1.00 2.22 3.052(13) 139.5 3_566
N9B H9B O2 1.00 2.41 3.057(11) 121.8 3_566
C9B H9B1 N1B 1.00 2.59 3.190(13) 118.3 .
C13B H13B O8 0.95 2.38 3.28(2) 157.9 .
C13B H13B O9 0.95 2.22 3.02(3) 141.9 .
C16B H16D O1 0.99 2.20 2.999(13) 136.4 3_566
C16B H16D O5 0.99 2.57 3.018(15) 107.7 3_566
C22B H22D O1 0.99 2.25 3.012(14) 133.3 .
C25B H25B O9 0.95 2.18 3.10(3) 163.3 3_566
C29B H29B N1B 1.00 2.59 3.195(16) 119.1 .
C29B H29B N1B 1.00 2.27 2.919(18) 121.6 3_566
C31B H31C O5 0.99 2.25 3.18(3) 156.5 5_455
C32B H32D O6 0.99 2.40 3.27(3) 146.5 5_455

_refine_diff_density_max         1.342
_refine_diff_density_min         -1.794
_refine_diff_density_rms         0.115

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ybl6snab
_database_code_depnum_ccdc_archive 'CCDC 1405211'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H51 N9 Yb, 3(N O3), 1.6(C2 H3 N), 0.5(H2 O)'
_chemical_formula_sum            'C39.20 H56.80 N13.60 O9.50 Yb'
_chemical_formula_weight         1043.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.021(4)
_cell_length_b                   19.178(6)
_cell_length_c                   47.202(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14503(7)
_cell_formula_units_Z            12
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    13333
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      36.98

_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             6398
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.999
_shelx_estimated_absorpt_T_min   0.406
_shelx_estimated_absorpt_T_max   0.585
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_T_max  0.604
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      122(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;
Xcalibur R kappa-geometry diffractometer with a Ruby 
CCD camera 
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29929
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_theta_min         2.685
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_point_group_measured_fraction_full 0.901
_reflns_number_total             17678
_reflns_number_gt                16148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.590
_reflns_Friedel_fraction_max     0.666
_reflns_Friedel_fraction_full    0.792

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND, Ver. 3.2 (K. Brandenburg, 2014)'
_computing_publication_material  ?

_refine_special_details          
;
C-bonded and N-bonded H atoms were included from geometry, and were 
refined using a riding model, with C-H = 0.95-1.00 A, N-H = 1.00 A, 
and with Uiso(H) = 1.2Ueq(C,N) for CH, CH2 and NH, or Uiso(H) = 1.5Ueq(C) 
for CH3. 

There are two crystallographically independent complex cations: A - lying 
in general position, and B - in a special position, on a 2-fold axis 
(passing through the Yb(III) cation, pyridine N1, C1 atoms, and 
cyclopentane C19 atom). Cation B is disordered and was refined in two 
positions with s.o.fs. = 0.5 each.

Three from five nitrates lie in general positions. 
Two from them are disordered into two sites and were refined with 
occupancy factors 0.55(2)/0.45(2) and 0.524(15)/0.476(15). The fourth 
nitrate is additionally disordered and was refined in three sites, 
one of which lies in a special position [s.o.fs. = 0.46(2)/0.34(2)/0.198(11)].
The fifth NO3- is located on a 2-fold axis and was refined with one of the 
oxygen atoms (located in general position) disordered into two sites 
(s.o.fs. = 0.5 each). 
 
Three from four acetonitrile positions are partially occupied and were 
refined with occupancy factors 0.48(2), 0.62(2) and 0.25. 

Positions of water molecules are partially occupied. Their O atoms were 
refined with isotropic thermal parameters. Their H atoms were not found 
in the Fourier maps. The finally accepted formula is 
[YbL](NO3)3, 1.6CH3CN, 0.5H2O. However, the amount of solvent molecules 
should be treated as a rough approximation. 

Geometrical restraint (SAME instruction in SHELXL-2013), 
and constraints on the fractional coordinates and anisotropic displacement 
parameters (EXYZ and EADP instructions) were applied in the refinement 
procedures of the disordered nitrates, if appropriate. SAME was also used 
for the complex cation B and the partially occupied acetonitrile molecules. 
The sum of site occupation factors of three positions of one of the 
nitrates was restrained to be 1.0 with the use of SUMP instruction.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+60.0709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_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_abs_structure_details 
;
 Flack x determined using 5629 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.004(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         17678
_refine_ls_number_parameters     845
_refine_ls_number_restraints     400
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1A Yb 0.27378(2) 0.27302(2) 0.32717(2) 0.03932(11) Uani 1 1 d D . . . .
N1A N 0.2567(5) 0.1927(4) 0.28549(14) 0.056(2) Uani 1 1 d D . . . .
N2A N 0.1986(4) 0.1526(4) 0.33826(13) 0.048(2) Uani 1 1 d D . . . .
H2A H 0.1573 0.1606 0.3538 0.058 Uiso 1 1 calc R U . . .
N3A N 0.3764(4) 0.1775(4) 0.33888(17) 0.049(2) Uani 1 1 d D . . . .
H3A H 0.3859 0.1816 0.3598 0.058 Uiso 1 1 calc R U . . .
N4A N 0.4268(4) 0.3075(4) 0.32775(15) 0.0417(16) Uani 1 1 d D . . . .
N5A N 0.3085(5) 0.3984(4) 0.34223(13) 0.0445(19) Uani 1 1 d D . . . .
H5A H 0.2589 0.4286 0.3383 0.053 Uiso 1 1 calc R U . . .
N6A N 0.2712(4) 0.2821(4) 0.38096(11) 0.0406(16) Uani 1 1 d D . . . .
H6A H 0.3238 0.2614 0.3886 0.049 Uiso 1 1 calc R U . . .
N7A N 0.1315(3) 0.2844(4) 0.35051(12) 0.0413(18) Uani 1 1 d D . . . .
N8A N 0.1630(4) 0.3353(5) 0.29916(14) 0.052(2) Uani 1 1 d D . . . .
H8A H 0.1679 0.3849 0.3054 0.063 Uiso 1 1 calc R U . . .
N9A N 0.3322(5) 0.3208(4) 0.27802(14) 0.052(2) Uani 1 1 d D . . . .
H9A H 0.3817 0.3509 0.2822 0.062 Uiso 1 1 calc R U . . .
C1A C 0.2452(11) 0.0982(8) 0.2412(3) 0.104(7) Uani 1 1 d D . . . .
H1A H 0.2398 0.0668 0.2257 0.125 Uiso 1 1 calc R U . . .
C2A C 0.1997(9) 0.0879(7) 0.2649(2) 0.087(5) Uani 1 1 d D . . . .
H2A1 H 0.1645 0.0482 0.2666 0.105 Uiso 1 1 calc R U . . .
C3A C 0.2051(7) 0.1360(6) 0.2871(2) 0.064(3) Uani 1 1 d D . . . .
C4A C 0.1526(7) 0.1313(6) 0.3128(2) 0.068(3) Uani 1 1 d D . . . .
H4A1 H 0.1029 0.1615 0.3105 0.082 Uiso 1 1 calc R U . . .
H4A2 H 0.1330 0.0827 0.3152 0.082 Uiso 1 1 calc R U . . .
C5A C 0.2608(5) 0.0986(5) 0.34835(17) 0.047(2) Uani 1 1 d D . . . .
H5A1 H 0.2695 0.1076 0.3690 0.057 Uiso 1 1 calc R U . . .
C6A C 0.2453(7) 0.0214(5) 0.3455(2) 0.060(3) Uani 1 1 d D . . . .
H6A1 H 0.2023 0.0056 0.3591 0.073 Uiso 1 1 calc R U . . .
H6A2 H 0.2267 0.0097 0.3260 0.073 Uiso 1 1 calc R U . . .
C7A C 0.3277(7) -0.0115(5) 0.3518(2) 0.063(3) Uani 1 1 d D . . . .
H7A1 H 0.3382 -0.0507 0.3386 0.075 Uiso 1 1 calc R U . . .
H7A2 H 0.3282 -0.0298 0.3714 0.075 Uiso 1 1 calc R U . . .
C8A C 0.3971(7) 0.0466(5) 0.3482(2) 0.061(3) Uani 1 1 d D . . . .
H8A1 H 0.4212 0.0606 0.3666 0.073 Uiso 1 1 calc R U . . .
H8A2 H 0.4424 0.0311 0.3353 0.073 Uiso 1 1 calc R U . . .
C9A C 0.3441(5) 0.1063(5) 0.33471(18) 0.046(2) Uani 1 1 d D . . . .
H9A1 H 0.3383 0.0973 0.3139 0.056 Uiso 1 1 calc R U . . .
C10A C 0.4598(5) 0.1855(5) 0.3261(2) 0.050(2) Uani 1 1 d D . . . .
H10A H 0.5004 0.1565 0.3367 0.061 Uiso 1 1 calc R U . . .
H10B H 0.4584 0.1687 0.3063 0.061 Uiso 1 1 calc R U . . .
C11A C 0.4874(5) 0.2588(5) 0.3266(2) 0.048(2) Uani 1 1 d D . . . .
C12A C 0.5725(5) 0.2786(6) 0.3260(3) 0.061(3) Uani 1 1 d D . . . .
H12A H 0.6149 0.2440 0.3258 0.074 Uiso 1 1 calc R U . . .
C13A C 0.5930(6) 0.3459(6) 0.3256(3) 0.070(3) Uani 1 1 d D . . . .
H13A H 0.6499 0.3596 0.3249 0.084 Uiso 1 1 calc R U . . .
C14A C 0.5317(7) 0.3949(6) 0.3263(3) 0.068(3) Uani 1 1 d D . . . .
H14A H 0.5461 0.4430 0.3261 0.082 Uiso 1 1 calc R U . . .
C15A C 0.4485(6) 0.3757(5) 0.3273(2) 0.053(3) Uani 1 1 d D . . . .
C16A C 0.3800(6) 0.4272(5) 0.3276(2) 0.054(2) Uani 1 1 d D . . . .
H16A H 0.3987 0.4703 0.3372 0.065 Uiso 1 1 calc R U . . .
H16B H 0.3644 0.4393 0.3079 0.065 Uiso 1 1 calc R U . . .
C17A C 0.3261(5) 0.4004(5) 0.37302(15) 0.042(2) Uani 1 1 d D . . . .
H17A H 0.3840 0.3825 0.3761 0.050 Uiso 1 1 calc R U . . .
C18A C 0.3185(7) 0.4713(5) 0.38769(18) 0.056(3) Uani 1 1 d D . . . .
H18A H 0.3697 0.4993 0.3849 0.067 Uiso 1 1 calc R U . . .
H18B H 0.2700 0.4977 0.3803 0.067 Uiso 1 1 calc R U . . .
C19A C 0.3064(8) 0.4535(6) 0.41898(17) 0.062(3) Uani 1 1 d D . . . .
H19A H 0.2598 0.4810 0.4271 0.075 Uiso 1 1 calc R U . . .
H19B H 0.3578 0.4639 0.4298 0.075 Uiso 1 1 calc R U . . .
C20A C 0.2863(7) 0.3743(6) 0.42021(17) 0.061(3) Uani 1 1 d D . . . .
H20A H 0.3349 0.3475 0.4273 0.074 Uiso 1 1 calc R U . . .
H20B H 0.2379 0.3652 0.4327 0.074 Uiso 1 1 calc R U . . .
C21A C 0.2665(5) 0.3551(5) 0.38988(15) 0.041(2) Uani 1 1 d D . . . .
H21A H 0.2086 0.3718 0.3858 0.050 Uiso 1 1 calc R U . . .
C22A C 0.1989(5) 0.2444(5) 0.39360(16) 0.046(3) Uani 1 1 d D . . . .
H22A H 0.1930 0.2570 0.4138 0.055 Uiso 1 1 calc R U . . .
H22B H 0.2079 0.1934 0.3923 0.055 Uiso 1 1 calc R U . . .
C23A C 0.1211(4) 0.2646(6) 0.37760(16) 0.041(2) Uani 1 1 d D . . . .
C24A C 0.0434(5) 0.2586(5) 0.39036(18) 0.044(2) Uani 1 1 d D . . . .
H24A H 0.0381 0.2435 0.4094 0.053 Uiso 1 1 calc R U . . .
C25A C -0.0262(5) 0.2755(6) 0.37432(19) 0.051(2) Uani 1 1 d D . . . .
H25A H -0.0804 0.2722 0.3824 0.061 Uiso 1 1 calc R U . . .
C26A C -0.0166(5) 0.2970(6) 0.3468(2) 0.050(2) Uani 1 1 d D . . . .
H26A H -0.0638 0.3098 0.3358 0.060 Uiso 1 1 calc R U . . .
C27A C 0.0628(5) 0.2999(6) 0.33519(18) 0.047(2) Uani 1 1 d D . . . .
C28A C 0.0767(6) 0.3180(7) 0.30468(19) 0.064(3) Uani 1 1 d D . . . .
H28A H 0.0602 0.2780 0.2927 0.077 Uiso 1 1 calc R U . . .
H28B H 0.0410 0.3582 0.2995 0.077 Uiso 1 1 calc R U . . .
C29A C 0.1801(7) 0.3381(6) 0.2685(2) 0.065(3) Uani 1 1 d D . . . .
H29A H 0.1753 0.2899 0.2606 0.079 Uiso 1 1 calc R U . . .
C30A C 0.1296(9) 0.3882(8) 0.2491(2) 0.093(5) Uani 1 1 d D . . . .
H30A H 0.0780 0.3653 0.2424 0.112 Uiso 1 1 calc R U . . .
H30B H 0.1141 0.4310 0.2596 0.112 Uiso 1 1 calc R U . . .
C31A C 0.1856(10) 0.4058(8) 0.2247(2) 0.092(5) Uani 1 1 d D . . . .
H31A H 0.1916 0.4569 0.2228 0.110 Uiso 1 1 calc R U . . .
H31B H 0.1619 0.3873 0.2068 0.110 Uiso 1 1 calc R U . . .
C32A C 0.2704(9) 0.3722(7) 0.2307(2) 0.077(4) Uani 1 1 d D . . . .
H32A H 0.3168 0.4027 0.2244 0.093 Uiso 1 1 calc R U . . .
H32B H 0.2755 0.3263 0.2212 0.093 Uiso 1 1 calc R U . . .
C33A C 0.2691(7) 0.3645(6) 0.26328(18) 0.059(3) Uani 1 1 d D . . . .
H33A H 0.2728 0.4124 0.2715 0.071 Uiso 1 1 calc R U . . .
C34A C 0.3622(8) 0.2588(6) 0.2617(2) 0.067(3) Uani 1 1 d D . . . .
H34A H 0.3719 0.2726 0.2418 0.080 Uiso 1 1 calc R U . . .
H34B H 0.4162 0.2432 0.2697 0.080 Uiso 1 1 calc R U . . .
C35A C 0.3029(8) 0.2002(6) 0.2624(2) 0.068(4) Uani 1 1 d D . . . .
C36A C 0.2990(9) 0.1537(7) 0.2392(2) 0.075(4) Uani 1 1 d D . . . .
H36A H 0.3324 0.1607 0.2229 0.090 Uiso 1 1 calc R U . . .
Yb1B Yb -0.02722(3) 0.49851(12) 0.49546(2) 0.0264(3) Uani 0.5 1 d D . P A -1
N1B N -0.1835(5) 0.4946(5) 0.49120(17) 0.036(3) Uiso 0.5 1 d D . P A -1
N2B N -0.1018(5) 0.3958(4) 0.52336(16) 0.030(3) Uiso 0.5 1 d D . P A -1
H2B H -0.0674 0.3844 0.5404 0.036 Uiso 0.5 1 calc R U P A -1
N3B N -0.0480(5) 0.3921(4) 0.46486(15) 0.029(3) Uiso 0.5 1 d D . P A -1
H3B H 0.0037 0.3635 0.4674 0.035 Uiso 0.5 1 calc R U P A -1
N4B N 0.0288(5) 0.5064(4) 0.44521(14) 0.032(3) Uiso 0.5 1 d D . P A -1
N5B N 0.1033(5) 0.5740(5) 0.48737(18) 0.043(6) Uiso 0.5 1 d D . P A -1
H5B H 0.1077 0.6090 0.5030 0.051 Uiso 0.5 1 calc R U P A -1
N6B N 0.1028(4) 0.4304(4) 0.50936(16) 0.018(3) Uiso 0.5 1 d D . P A -1
H6B H 0.1141 0.3951 0.4942 0.021 Uiso 0.5 1 calc R U P A -1
N7B N 0.0074(5) 0.4933(4) 0.54792(12) 0.038(3) Uiso 0.5 1 d D . P A -1
N8B N -0.0691(6) 0.6028(4) 0.52448(16) 0.041(3) Uiso 0.5 1 d D . P A -1
H8B H -0.0190 0.6338 0.5236 0.049 Uiso 0.5 1 calc R U P A -1
N9B N -0.0957(5) 0.5982(4) 0.46368(17) 0.031(3) Uiso 0.5 1 d D . P A -1
H9B H -0.0551 0.6106 0.4484 0.037 Uiso 0.5 1 calc R U P A -1
C1B C -0.3561(8) 0.4931(13) 0.4881(4) 0.070(6) Uiso 0.5 1 d D . P A -1
H1B H -0.4153 0.4948 0.4876 0.084 Uiso 0.5 1 calc R U P A -1
C2B C -0.3171(7) 0.4558(10) 0.5085(4) 0.050(5) Uiso 0.5 1 d D . P A -1
H2B1 H -0.3486 0.4290 0.5216 0.060 Uiso 0.5 1 calc R U P A -1
C3B C -0.2300(6) 0.4572(7) 0.5102(3) 0.041(4) Uiso 0.5 1 d D . P A -1
C4B C -0.1832(7) 0.4216(6) 0.5331(3) 0.043(4) Uiso 0.5 1 d D . P A -1
H4B1 H -0.1747 0.4546 0.5489 0.051 Uiso 0.5 1 calc R U P A -1
H4B2 H -0.2167 0.3820 0.5402 0.051 Uiso 0.5 1 calc R U P A -1
C5B C -0.1078(6) 0.3310(5) 0.50515(19) 0.029(3) Uiso 0.5 1 d D . P A -1
H5B1 H -0.0533 0.3062 0.5072 0.035 Uiso 0.5 1 calc R U P A -1
C6B C -0.1749(9) 0.2769(7) 0.5097(3) 0.053(5) Uiso 0.5 1 d D . P A -1
H6B1 H -0.1630 0.2487 0.5268 0.064 Uiso 0.5 1 calc R U P A -1
H6B2 H -0.2302 0.2993 0.5119 0.064 Uiso 0.5 1 calc R U P A -1
C7B C -0.1727(11) 0.2326(7) 0.4837(3) 0.054(5) Uiso 0.5 1 d D . P A -1
H7B1 H -0.2302 0.2233 0.4770 0.065 Uiso 0.5 1 calc R U P A -1
H7B2 H -0.1453 0.1875 0.4879 0.065 Uiso 0.5 1 calc R U P A -1
C8B C -0.1219(9) 0.2736(6) 0.4603(3) 0.048(4) Uiso 0.5 1 d D . P A -1
H8B1 H -0.0657 0.2533 0.4573 0.057 Uiso 0.5 1 calc R U P A -1
H8B2 H -0.1522 0.2751 0.4420 0.057 Uiso 0.5 1 calc R U P A -1
C9B C -0.1171(6) 0.3470(5) 0.47443(19) 0.031(3) Uiso 0.5 1 d D . P A -1
H9B1 H -0.1712 0.3719 0.4713 0.037 Uiso 0.5 1 calc R U P A -1
C10B C -0.0533(8) 0.4057(6) 0.43418(17) 0.036(4) Uiso 0.5 1 d D . P A -1
H10C H -0.0418 0.3620 0.4237 0.043 Uiso 0.5 1 calc R U P A -1
H10D H -0.1107 0.4209 0.4294 0.043 Uiso 0.5 1 calc R U P A -1
C11B C 0.0065(8) 0.4597(6) 0.42527(18) 0.034(3) Uiso 0.5 1 d D . P A -1
C12B C 0.0329(10) 0.4685(7) 0.39686(19) 0.037(4) Uiso 0.5 1 d D . P A -1
H12B H 0.0169 0.4356 0.3828 0.045 Uiso 0.5 1 calc R U P A -1
C13B C 0.0801(13) 0.5229(8) 0.3898(2) 0.052(5) Uiso 0.5 1 d D . P A -1
H13B H 0.0957 0.5302 0.3706 0.062 Uiso 0.5 1 calc R U P A -1
C14B C 0.1059(13) 0.5680(9) 0.4102(2) 0.044(4) Uiso 0.5 1 d D . P A -1
H14B H 0.1429 0.6049 0.4055 0.053 Uiso 0.5 1 calc R U P A -1
C15B C 0.0788(9) 0.5605(6) 0.43787(19) 0.031(3) Uiso 0.5 1 d D . P A -1
C16B C 0.1020(8) 0.6102(5) 0.4604(2) 0.040(6) Uiso 0.5 1 d D . P A -1
H16C H 0.1577 0.6302 0.4564 0.048 Uiso 0.5 1 calc R U P A -1
H16D H 0.0611 0.6488 0.4611 0.048 Uiso 0.5 1 calc R U P A -1
C17B C 0.1784(5) 0.5289(6) 0.4878(3) 0.024(8) Uiso 0.5 1 d D . P A -1
H17B H 0.1810 0.5030 0.4694 0.029 Uiso 0.5 1 calc R U P A -1
C18B C 0.2626(6) 0.5648(7) 0.4925(4) 0.028(5) Uiso 0.5 1 d D . P A -1
H18C H 0.2833 0.5861 0.4747 0.034 Uiso 0.5 1 calc R U P A -1
H18D H 0.2581 0.6015 0.5072 0.034 Uiso 0.5 1 calc R U P A -1
C19B C 0.3202(5) 0.5060(8) 0.5023(4) 0.030(3) Uiso 0.5 1 d D . P A -1
H19C H 0.3546 0.5214 0.5186 0.036 Uiso 0.5 1 calc R U P A -1
H19D H 0.3579 0.4916 0.4867 0.036 Uiso 0.5 1 calc R U P A -1
C20B C 0.2624(6) 0.4447(8) 0.5111(4) 0.039(6) Uiso 0.5 1 d D . P A -1
H20C H 0.2657 0.4062 0.4971 0.047 Uiso 0.5 1 calc R U P A -1
H20D H 0.2780 0.4265 0.5300 0.047 Uiso 0.5 1 calc R U P A -1
C21B C 0.1757(5) 0.4759(6) 0.5116(3) 0.031(10) Uiso 0.5 1 d D . P A -1
H21B H 0.1703 0.5025 0.5297 0.038 Uiso 0.5 1 calc R U P A -1
C22B C 0.0929(7) 0.3927(5) 0.53672(19) 0.038(6) Uiso 0.5 1 d D . P A -1
H22C H 0.1476 0.3747 0.5432 0.046 Uiso 0.5 1 calc R U P A -1
H22D H 0.0545 0.3527 0.5343 0.046 Uiso 0.5 1 calc R U P A -1
C23B C 0.0580(9) 0.4434(7) 0.55810(17) 0.052(6) Uiso 0.5 1 d D . P A -1
C24B C 0.0847(16) 0.4411(11) 0.5861(2) 0.069(7) Uiso 0.5 1 d D . P A -1
H24B H 0.1233 0.4068 0.5923 0.083 Uiso 0.5 1 calc R U P A -1
C25B C 0.0530(14) 0.4906(10) 0.6046(2) 0.065(6) Uiso 0.5 1 d D . P A -1
H25B H 0.0679 0.4894 0.6240 0.079 Uiso 0.5 1 calc R U P A -1
C26B C 0.0001(12) 0.5413(8) 0.5947(2) 0.053(5) Uiso 0.5 1 d D . P A -1
H26B H -0.0206 0.5763 0.6071 0.064 Uiso 0.5 1 calc R U P A -1
C27B C -0.0227(9) 0.5409(6) 0.56635(18) 0.043(4) Uiso 0.5 1 d D . P A -1
C28B C -0.0827(8) 0.5932(6) 0.5545(2) 0.048(4) Uiso 0.5 1 d D . P A -1
H28C H -0.1406 0.5771 0.5577 0.057 Uiso 0.5 1 calc R U P A -1
H28D H -0.0755 0.6384 0.5643 0.057 Uiso 0.5 1 calc R U P A -1
C29B C -0.1356(8) 0.6450(6) 0.5113(2) 0.043(4) Uiso 0.5 1 d D . P A -1
H29B H -0.1882 0.6169 0.5113 0.051 Uiso 0.5 1 calc R U P A -1
C30B C -0.1562(11) 0.7188(7) 0.5227(3) 0.063(6) Uiso 0.5 1 d D . P A -1
H30C H -0.1973 0.7160 0.5384 0.075 Uiso 0.5 1 calc R U P A -1
H30D H -0.1051 0.7419 0.5299 0.075 Uiso 0.5 1 calc R U P A -1
C31B C -0.1918(12) 0.7587(7) 0.4982(4) 0.071(6) Uiso 0.5 1 d D . P A -1
H31C H -0.1604 0.8026 0.4953 0.085 Uiso 0.5 1 calc R U P A -1
H31D H -0.2511 0.7703 0.5018 0.085 Uiso 0.5 1 calc R U P A -1
C32B C -0.1842(10) 0.7120(7) 0.4720(3) 0.060(5) Uiso 0.5 1 d D . P A -1
H32C H -0.1695 0.7394 0.4550 0.072 Uiso 0.5 1 calc R U P A -1
H32D H -0.2367 0.6862 0.4684 0.072 Uiso 0.5 1 calc R U P A -1
C33B C -0.1127(8) 0.6620(5) 0.4806(2) 0.045(4) Uiso 0.5 1 d D . P A -1
H33B H -0.0600 0.6900 0.4810 0.054 Uiso 0.5 1 calc R U P A -1
C34B C -0.1711(7) 0.5663(6) 0.4501(2) 0.046(4) Uiso 0.5 1 d D . P A -1
H34C H -0.2051 0.6037 0.4413 0.055 Uiso 0.5 1 calc R U P A -1
H34D H -0.1529 0.5343 0.4348 0.055 Uiso 0.5 1 calc R U P A -1
C35B C -0.2228(7) 0.5276(7) 0.4705(3) 0.044(4) Uiso 0.5 1 d D . P A -1
C36B C -0.3106(7) 0.5286(11) 0.4680(4) 0.057(5) Uiso 0.5 1 d D . P A -1
H36B H -0.3374 0.5530 0.4530 0.069 Uiso 0.5 1 calc R U P A -1
N1 N -0.0485(5) 0.2867(4) 0.59101(17) 0.067(3) Uani 1 1 d D . . . .
O1 O -0.0034(6) 0.2867(5) 0.56986(18) 0.096(4) Uani 1 1 d D . . . .
O2 O -0.1044(6) 0.3310(4) 0.59377(19) 0.083(3) Uani 1 1 d D . . . .
O3 O -0.0393(5) 0.2416(5) 0.60969(17) 0.074(3) Uani 1 1 d D . . . .
N2 N 0.1131(10) 0.2647(6) 0.4727(2) 0.037(3) Uiso 0.55(2) 1 d D . P B 1
O4 O 0.1114(10) 0.3217(6) 0.4606(3) 0.049(4) Uiso 0.55(2) 1 d D . P B 1
O5 O 0.1100(10) 0.2614(7) 0.4989(2) 0.073(5) Uiso 0.55(2) 1 d D . P B 1
O6 O 0.1195(14) 0.2101(7) 0.4586(3) 0.048(5) Uiso 0.55(2) 1 d D . P B 1
N20 N 0.0940(9) 0.2802(6) 0.4666(3) 0.029(3) Uiso 0.45(2) 1 d D . P B 2
O40 O 0.1074(12) 0.3337(7) 0.4530(3) 0.053(5) Uiso 0.45(2) 1 d D . P B 2
O50 O 0.0555(11) 0.2829(9) 0.4894(3) 0.066(6) Uiso 0.45(2) 1 d D . P B 2
O60 O 0.1160(16) 0.2225(8) 0.4571(4) 0.051(7) Uiso 0.45(2) 1 d D . P B 2
N3 N 0.1285(10) 0.5087(7) 0.3173(4) 0.058(5) Uiso 0.46(2) 1 d D . P C 1
O7 O 0.1992(9) 0.4893(9) 0.3107(4) 0.052(5) Uiso 0.46(2) 1 d D . P C 1
O8 O 0.1124(11) 0.5717(7) 0.3194(5) 0.068(6) Uiso 0.46(2) 1 d D . P C 1
O9 O 0.0740(13) 0.4648(9) 0.3232(6) 0.107(9) Uiso 0.46(2) 1 d D . P C 1
N30 N 0.1553(10) 0.5256(7) 0.3221(4) 0.035(5) Uiso 0.34(2) 1 d D . P D 2
O70 O 0.2253(10) 0.5128(10) 0.3127(4) 0.045(5) Uiso 0.34(2) 1 d D . P D 2
O80 O 0.1351(12) 0.5865(7) 0.3277(5) 0.050(6) Uiso 0.34(2) 1 d D . P D 2
O90 O 0.1096(14) 0.4767(8) 0.3300(6) 0.070(8) Uiso 0.34(2) 1 d D . P D 2
N31 N 0.0000 0.5807(13) 0.2500 0.052(15) Uiso 0.198(11) 2 d DS . P E 3
O71 O 0.0000 0.6450(13) 0.2500 0.035(9) Uiso 0.198(11) 2 d DS . P E 3
O81 O 0.028(2) 0.5480(13) 0.2294(4) 0.065(11) Uiso 0.198(11) 1 d D . P E 3
N4 N 0.0582(9) 0.0532(7) 0.3854(3) 0.062(5) Uiso 0.524(15) 1 d D . P F 1
O10 O 0.1143(8) 0.0882(7) 0.3962(3) 0.055(4) Uiso 0.524(15) 1 d D . P F 1
O11 O 0.0345(12) 0.0656(11) 0.3609(3) 0.084(6) Uiso 0.524(15) 1 d D . P F 1
O12 O 0.0318(10) 0.0003(8) 0.3978(3) 0.086(6) Uiso 0.524(15) 1 d D . P F 1
N40 N 0.0297(10) 0.0893(8) 0.3645(3) 0.049(5) Uiso 0.476(15) 1 d D . P F 2
O100 O 0.0850(10) 0.0950(9) 0.3825(4) 0.073(6) Uiso 0.476(15) 1 d D . P F 2
O110 O 0.0176(12) 0.1366(9) 0.3470(4) 0.089(7) Uiso 0.476(15) 1 d D . P F 2
O120 O -0.0176(13) 0.0378(9) 0.3648(5) 0.115(9) Uiso 0.476(15) 1 d D . P F 2
N5 N 0.5000 0.4250(7) 0.2500 0.070(4) Uani 0.5 2 d DS T P G 1
O13 O 0.5000 0.3608(6) 0.2500 0.127(8) Uani 0.5 2 d DS T P G 1
O14 O 0.4489(19) 0.4579(6) 0.2645(8) 0.14(2) Uiso 0.5 1 d D . P G 1
N50 N 0.5000 0.4250(7) 0.2500 0.070(4) Uani 0.5 2 d DS T P H 2
O130 O 0.5000 0.3608(6) 0.2500 0.127(8) Uani 0.5 2 d DS T P H 2
O140 O 0.4394(10) 0.4574(6) 0.2597(6) 0.072(8) Uiso 0.5 1 d D . P H 2
N1S N -0.1542(10) 0.1448(8) 0.4186(3) 0.108(5) Uani 1 1 d D . . . .
C1S C -0.1007(10) 0.1244(9) 0.4300(3) 0.089(5) Uani 1 1 d D . . . .
C2S C -0.0269(8) 0.0972(8) 0.4451(4) 0.092(5) Uani 1 1 d D . . . .
H2S1 H 0.0233 0.1211 0.4383 0.138 Uiso 1 1 calc R U . . .
H2S2 H -0.0217 0.0470 0.4416 0.138 Uiso 1 1 calc R U . . .
H2S3 H -0.0334 0.1055 0.4655 0.138 Uiso 1 1 calc R U . . .
N2S N -0.2166(15) 0.2536(10) 0.3249(5) 0.080(8) Uiso 0.48(2) 1 d D . P . .
C3S C -0.1997(14) 0.2038(10) 0.3343(5) 0.062(7) Uiso 0.48(2) 1 d D . P . .
C4S C -0.189(2) 0.1313(11) 0.3443(7) 0.082(9) Uiso 0.48(2) 1 d D . P . .
H4S1 H -0.2409 0.1054 0.3413 0.123 Uiso 0.48(2) 1 calc R U P . .
H4S2 H -0.1753 0.1315 0.3645 0.123 Uiso 0.48(2) 1 calc R U P . .
H4S3 H -0.1437 0.1090 0.3337 0.123 Uiso 0.48(2) 1 calc R U P . .
N3S N 0.4742(12) 0.6073(11) 0.5296(5) 0.091(7) Uiso 0.62(2) 1 d D . P . .
C5S C 0.5353(12) 0.6312(11) 0.5314(4) 0.073(6) Uiso 0.62(2) 1 d D . P . .
C6S C 0.6192(13) 0.6628(14) 0.5288(6) 0.092(8) Uiso 0.62(2) 1 d D . P . .
H6S1 H 0.6613 0.6296 0.5355 0.139 Uiso 0.62(2) 1 calc R U P . .
H6S2 H 0.6217 0.7053 0.5404 0.139 Uiso 0.62(2) 1 calc R U P . .
H6S3 H 0.6301 0.6745 0.5090 0.139 Uiso 0.62(2) 1 calc R U P . .
N4S N 0.260(3) -0.1437(16) 0.4009(10) 0.081(13) Uiso 0.25 1 d D . P I 1
C7S C 0.230(3) -0.1943(15) 0.3986(10) 0.068(12) Uiso 0.25 1 d D . P I 1
C8S C 0.180(2) -0.2578(17) 0.3929(10) 0.056(10) Uiso 0.25 1 d D . P I 1
H8S1 H 0.1873 -0.2908 0.4085 0.084 Uiso 0.25 1 calc R U P I 1
H8S2 H 0.2000 -0.2793 0.3752 0.084 Uiso 0.25 1 calc R U P I 1
H8S3 H 0.1214 -0.2454 0.3910 0.084 Uiso 0.25 1 calc R U P I 1
O1W O 0.215(2) -0.0426(17) 0.4235(7) 0.066(8) Uiso 0.25 1 d . . P J 2
O10W O 0.076(2) -0.0809(19) 0.4000(8) 0.069(9) Uiso 0.25 1 d . . P K 3
O2W O 0.5000 0.6980(18) 0.2500 0.108(11) Uiso 0.5 2 d S . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1A N1A 2.514(7) . ?
Yb1A N8A 2.515(7) . ?
Yb1A N3A 2.523(7) . ?
Yb1A N4A 2.540(7) . ?
Yb1A N7A 2.541(6) . ?
Yb1A N6A 2.545(5) . ?
Yb1A N5A 2.569(8) . ?
Yb1A N2A 2.657(7) . ?
Yb1A N9A 2.665(7) . ?
N1A C35A 1.326(12) . ?
N1A C3A 1.367(13) . ?
N2A C4A 1.467(10) . ?
N2A C5A 1.513(11) . ?
N2A H2A 1.0000 . ?
N3A C9A 1.473(11) . ?
N3A C10A 1.474(10) . ?
N3A H3A 1.0000 . ?
N4A C11A 1.348(10) . ?
N4A C15A 1.355(11) . ?
N5A C16A 1.449(11) . ?
N5A C17A 1.481(10) . ?
N5A H5A 1.0000 . ?
N6A C21A 1.463(11) . ?
N6A C22A 1.490(10) . ?
N6A H6A 1.0000 . ?
N7A C23A 1.344(9) . ?
N7A C27A 1.350(10) . ?
N8A C28A 1.445(12) . ?
N8A C29A 1.476(11) . ?
N8A H8A 1.0000 . ?
N9A C33A 1.485(12) . ?
N9A C34A 1.495(12) . ?
N9A H9A 1.0000 . ?
C1A C2A 1.352(19) . ?
C1A C36A 1.37(2) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.398(14) . ?
C2A H2A1 0.9500 . ?
C3A C4A 1.481(14) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C9A 1.489(12) . ?
C5A C6A 1.509(13) . ?
C5A H5A1 1.0000 . ?
C6A C7A 1.493(15) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.584(15) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A C9A 1.561(13) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A H9A1 1.0000 . ?
C10A C11A 1.473(12) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.416(11) . ?
C12A C13A 1.332(15) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.360(15) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.383(13) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.476(12) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C21A 1.516(11) . ?
C17A C18A 1.531(13) . ?
C17A H17A 1.0000 . ?
C18A C19A 1.528(12) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.554(15) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.512(11) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A H21A 1.0000 . ?
C22A C23A 1.508(11) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.387(10) . ?
C24A C25A 1.386(12) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.372(13) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.386(11) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.498(12) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A C33A 1.533(15) . ?
C29A C30A 1.551(14) . ?
C29A H29A 1.0000 . ?
C30A C31A 1.500(18) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.530(19) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.547(12) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A H33A 1.0000 . ?
C34A C35A 1.471(16) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.412(14) . ?
C36A H36A 0.9500 . ?
Yb1B N1B 2.512(7) . ?
Yb1B N8B 2.514(7) . ?
Yb1B N3B 2.523(7) . ?
Yb1B N7B 2.539(6) . ?
Yb1B N4B 2.541(7) . ?
Yb1B N6B 2.545(6) . ?
Yb1B N5B 2.571(9) . ?
Yb1B N2B 2.654(8) . ?
Yb1B N9B 2.666(7) . ?
N1B C35B 1.325(12) . ?
N1B C3B 1.368(13) . ?
N2B C4B 1.468(11) . ?
N2B C5B 1.514(11) . ?
N2B H2B 1.0000 . ?
N3B C10B 1.474(10) . ?
N3B C9B 1.475(11) . ?
N3B H3B 1.0000 . ?
N4B C11B 1.347(10) . ?
N4B C15B 1.356(12) . ?
N5B C16B 1.450(12) . ?
N5B C17B 1.482(10) . ?
N5B H5B 1.0000 . ?
N6B C21B 1.462(11) . ?
N6B C22B 1.488(10) . ?
N6B H6B 1.0000 . ?
N7B C23B 1.344(10) . ?
N7B C27B 1.350(10) . ?
N8B C28B 1.444(12) . ?
N8B C29B 1.475(11) . ?
N8B H8B 1.0000 . ?
N9B C33B 1.485(12) . ?
N9B C34B 1.499(12) . ?
N9B H9B 1.0000 . ?
C1B C2B 1.352(19) . ?
C1B C36B 1.37(2) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.398(14) . ?
C2B H2B1 0.9500 . ?
C3B C4B 1.481(15) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B C9B 1.490(12) . ?
C5B C6B 1.508(13) . ?
C5B H5B1 1.0000 . ?
C6B C7B 1.492(15) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.584(15) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B C9B 1.560(13) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B H9B1 1.0000 . ?
C10B C11B 1.473(13) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.416(11) . ?
C12B C13B 1.332(15) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.360(15) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.383(13) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.476(12) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C21B 1.515(11) . ?
C17B C18B 1.531(13) . ?
C17B H17B 1.0000 . ?
C18B C19B 1.529(12) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.554(15) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.512(11) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B H21B 1.0000 . ?
C22B C23B 1.509(11) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.388(10) . ?
C24B C25B 1.386(12) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.372(13) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.385(11) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.499(12) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C33B 1.533(15) . ?
C29B C30B 1.551(14) . ?
C29B H29B 1.0000 . ?
C30B C31B 1.500(18) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.530(19) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.548(12) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33B 1.0000 . ?
C34B C35B 1.472(16) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.411(14) . ?
C36B H36B 0.9500 . ?
N1 O1 1.232(7) . ?
N1 O2 1.241(7) . ?
N1 O3 1.245(8) . ?
N2 O4 1.232(7) . ?
N2 O5 1.240(7) . ?
N2 O6 1.244(8) . ?
N20 O40 1.232(7) . ?
N20 O50 1.241(7) . ?
N20 O60 1.245(8) . ?
N3 O7 1.232(7) . ?
N3 O8 1.240(7) . ?
N3 O9 1.245(8) . ?
N30 O70 1.233(7) . ?
N30 O80 1.241(7) . ?
N30 O90 1.245(8) . ?
N31 O71 1.232(7) . ?
N31 O81 1.240(7) 4 ?
N31 O81 1.240(7) . ?
N4 O10 1.233(7) . ?
N4 O11 1.241(7) . ?
N4 O12 1.245(8) . ?
N40 O100 1.233(7) . ?
N40 O110 1.240(7) . ?
N40 O120 1.245(8) . ?
N5 O13 1.232(7) . ?
N5 O14 1.240(7) 4_655 ?
N5 O14 1.240(7) . ?
N1S C1S 1.084(14) . ?
C1S C2S 1.477(16) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.086(14) . ?
C3S C4S 1.479(16) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N3S C5S 1.085(14) . ?
C5S C6S 1.479(16) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
N4S C7S 1.085(14) . ?
C7S C8S 1.478(16) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 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
N1A Yb1A N8A 78.6(3) . . ?
N1A Yb1A N3A 78.3(2) . . ?
N8A Yb1A N3A 156.9(3) . . ?
N1A Yb1A N4A 105.8(2) . . ?
N8A Yb1A N4A 124.3(2) . . ?
N3A Yb1A N4A 63.7(2) . . ?
N1A Yb1A N7A 107.1(2) . . ?
N8A Yb1A N7A 63.5(2) . . ?
N3A Yb1A N7A 123.5(2) . . ?
N4A Yb1A N7A 147.0(2) . . ?
N1A Yb1A N6A 145.2(2) . . ?
N8A Yb1A N6A 118.7(2) . . ?
N3A Yb1A N6A 80.9(2) . . ?
N4A Yb1A N6A 89.3(2) . . ?
N7A Yb1A N6A 63.05(19) . . ?
N1A Yb1A N5A 144.5(2) . . ?
N8A Yb1A N5A 81.6(3) . . ?
N3A Yb1A N5A 118.6(2) . . ?
N4A Yb1A N5A 62.9(2) . . ?
N7A Yb1A N5A 89.6(2) . . ?
N6A Yb1A N5A 70.33(19) . . ?
N1A Yb1A N2A 64.7(2) . . ?
N8A Yb1A N2A 101.3(2) . . ?
N3A Yb1A N2A 67.7(2) . . ?
N4A Yb1A N2A 131.4(2) . . ?
N7A Yb1A N2A 65.3(2) . . ?
N6A Yb1A N2A 81.7(2) . . ?
N5A Yb1A N2A 149.0(2) . . ?
N1A Yb1A N9A 64.4(2) . . ?
N8A Yb1A N9A 68.1(2) . . ?
N3A Yb1A N9A 102.2(2) . . ?
N4A Yb1A N9A 65.2(2) . . ?
N7A Yb1A N9A 131.5(2) . . ?
N6A Yb1A N9A 148.3(2) . . ?
N5A Yb1A N9A 81.0(2) . . ?
N2A Yb1A N9A 129.0(2) . . ?
C35A N1A C3A 118.0(8) . . ?
C35A N1A Yb1A 121.1(7) . . ?
C3A N1A Yb1A 120.7(6) . . ?
C4A N2A C5A 113.5(7) . . ?
C4A N2A Yb1A 108.0(6) . . ?
C5A N2A Yb1A 111.0(4) . . ?
C4A N2A H2A 108.1 . . ?
C5A N2A H2A 108.1 . . ?
Yb1A N2A H2A 108.1 . . ?
C9A N3A C10A 111.1(7) . . ?
C9A N3A Yb1A 114.5(5) . . ?
C10A N3A Yb1A 115.2(5) . . ?
C9A N3A H3A 104.9 . . ?
C10A N3A H3A 104.9 . . ?
Yb1A N3A H3A 104.9 . . ?
C11A N4A C15A 119.0(7) . . ?
C11A N4A Yb1A 121.0(5) . . ?
C15A N4A Yb1A 119.9(5) . . ?
C16A N5A C17A 108.0(7) . . ?
C16A N5A Yb1A 113.3(5) . . ?
C17A N5A Yb1A 109.7(5) . . ?
C16A N5A H5A 108.6 . . ?
C17A N5A H5A 108.6 . . ?
Yb1A N5A H5A 108.6 . . ?
C21A N6A C22A 108.0(6) . . ?
C21A N6A Yb1A 110.7(4) . . ?
C22A N6A Yb1A 112.3(4) . . ?
C21A N6A H6A 108.6 . . ?
C22A N6A H6A 108.6 . . ?
Yb1A N6A H6A 108.6 . . ?
C23A N7A C27A 118.1(6) . . ?
C23A N7A Yb1A 120.0(5) . . ?
C27A N7A Yb1A 121.2(5) . . ?
C28A N8A C29A 111.3(7) . . ?
C28A N8A Yb1A 118.1(6) . . ?
C29A N8A Yb1A 113.8(5) . . ?
C28A N8A H8A 103.9 . . ?
C29A N8A H8A 103.9 . . ?
Yb1A N8A H8A 103.9 . . ?
C33A N9A C34A 115.3(8) . . ?
C33A N9A Yb1A 111.3(5) . . ?
C34A N9A Yb1A 106.6(5) . . ?
C33A N9A H9A 107.8 . . ?
C34A N9A H9A 107.8 . . ?
Yb1A N9A H9A 107.8 . . ?
C2A C1A C36A 120.4(12) . . ?
C2A C1A H1A 119.8 . . ?
C36A C1A H1A 119.8 . . ?
C1A C2A C3A 119.4(13) . . ?
C1A C2A H2A1 120.3 . . ?
C3A C2A H2A1 120.3 . . ?
N1A C3A C2A 121.4(10) . . ?
N1A C3A C4A 115.9(8) . . ?
C2A C3A C4A 122.5(11) . . ?
N2A C4A C3A 111.6(8) . . ?
N2A C4A H4A1 109.3 . . ?
C3A C4A H4A1 109.3 . . ?
N2A C4A H4A2 109.3 . . ?
C3A C4A H4A2 109.3 . . ?
H4A1 C4A H4A2 108.0 . . ?
C9A C5A C6A 101.8(7) . . ?
C9A C5A N2A 112.7(7) . . ?
C6A C5A N2A 122.3(7) . . ?
C9A C5A H5A1 106.3 . . ?
C6A C5A H5A1 106.3 . . ?
N2A C5A H5A1 106.3 . . ?
C7A C6A C5A 104.6(8) . . ?
C7A C6A H6A1 110.8 . . ?
C5A C6A H6A1 110.8 . . ?
C7A C6A H6A2 110.8 . . ?
C5A C6A H6A2 110.8 . . ?
H6A1 C6A H6A2 108.9 . . ?
C6A C7A C8A 107.6(8) . . ?
C6A C7A H7A1 110.2 . . ?
C8A C7A H7A1 110.2 . . ?
C6A C7A H7A2 110.2 . . ?
C8A C7A H7A2 110.2 . . ?
H7A1 C7A H7A2 108.5 . . ?
C9A C8A C7A 100.3(8) . . ?
C9A C8A H8A1 111.7 . . ?
C7A C8A H8A1 111.7 . . ?
C9A C8A H8A2 111.7 . . ?
C7A C8A H8A2 111.7 . . ?
H8A1 C8A H8A2 109.5 . . ?
N3A C9A C5A 110.4(7) . . ?
N3A C9A C8A 115.8(7) . . ?
C5A C9A C8A 103.9(7) . . ?
N3A C9A H9A1 108.9 . . ?
C5A C9A H9A1 108.9 . . ?
C8A C9A H9A1 108.9 . . ?
C11A C10A N3A 111.4(7) . . ?
C11A C10A H10A 109.3 . . ?
N3A C10A H10A 109.3 . . ?
C11A C10A H10B 109.3 . . ?
N3A C10A H10B 109.3 . . ?
H10A C10A H10B 108.0 . . ?
N4A C11A C12A 120.5(8) . . ?
N4A C11A C10A 116.5(7) . . ?
C12A C11A C10A 123.0(8) . . ?
C13A C12A C11A 119.9(9) . . ?
C13A C12A H12A 120.1 . . ?
C11A C12A H12A 120.1 . . ?
C12A C13A C14A 119.5(9) . . ?
C12A C13A H13A 120.3 . . ?
C14A C13A H13A 120.3 . . ?
C13A C14A C15A 120.8(10) . . ?
C13A C14A H14A 119.6 . . ?
C15A C14A H14A 119.6 . . ?
N4A C15A C14A 120.3(8) . . ?
N4A C15A C16A 117.1(8) . . ?
C14A C15A C16A 122.6(9) . . ?
N5A C16A C15A 109.7(7) . . ?
N5A C16A H16A 109.7 . . ?
C15A C16A H16A 109.7 . . ?
N5A C16A H16B 109.7 . . ?
C15A C16A H16B 109.7 . . ?
H16A C16A H16B 108.2 . . ?
N5A C17A C21A 112.4(7) . . ?
N5A C17A C18A 116.8(7) . . ?
C21A C17A C18A 102.8(7) . . ?
N5A C17A H17A 108.2 . . ?
C21A C17A H17A 108.2 . . ?
C18A C17A H17A 108.2 . . ?
C19A C18A C17A 104.4(7) . . ?
C19A C18A H18A 110.9 . . ?
C17A C18A H18A 110.9 . . ?
C19A C18A H18B 110.9 . . ?
C17A C18A H18B 110.9 . . ?
H18A C18A H18B 108.9 . . ?
C18A C19A C20A 106.3(6) . . ?
C18A C19A H19A 110.5 . . ?
C20A C19A H19A 110.5 . . ?
C18A C19A H19B 110.5 . . ?
C20A C19A H19B 110.5 . . ?
H19A C19A H19B 108.7 . . ?
C21A C20A C19A 104.2(7) . . ?
C21A C20A H20A 110.9 . . ?
C19A C20A H20A 110.9 . . ?
C21A C20A H20B 110.9 . . ?
C19A C20A H20B 110.9 . . ?
H20A C20A H20B 108.9 . . ?
N6A C21A C20A 119.6(7) . . ?
N6A C21A C17A 111.4(7) . . ?
C20A C21A C17A 103.0(7) . . ?
N6A C21A H21A 107.4 . . ?
C20A C21A H21A 107.4 . . ?
C17A C21A H21A 107.4 . . ?
N6A C22A C23A 108.5(6) . . ?
N6A C22A H22A 110.0 . . ?
C23A C22A H22A 110.0 . . ?
N6A C22A H22B 110.0 . . ?
C23A C22A H22B 110.0 . . ?
H22A C22A H22B 108.4 . . ?
N7A C23A C24A 123.2(7) . . ?
N7A C23A C22A 116.5(6) . . ?
C24A C23A C22A 120.2(7) . . ?
C25A C24A C23A 117.7(8) . . ?
C25A C24A H24A 121.1 . . ?
C23A C24A H24A 121.1 . . ?
C26A C25A C24A 119.8(8) . . ?
C26A C25A H25A 120.1 . . ?
C24A C25A H25A 120.1 . . ?
C25A C26A C27A 119.3(8) . . ?
C25A C26A H26A 120.4 . . ?
C27A C26A H26A 120.4 . . ?
N7A C27A C26A 121.9(8) . . ?
N7A C27A C28A 116.4(7) . . ?
C26A C27A C28A 121.7(8) . . ?
N8A C28A C27A 111.6(7) . . ?
N8A C28A H28A 109.3 . . ?
C27A C28A H28A 109.3 . . ?
N8A C28A H28B 109.3 . . ?
C27A C28A H28B 109.3 . . ?
H28A C28A H28B 108.0 . . ?
N8A C29A C33A 109.9(8) . . ?
N8A C29A C30A 120.2(9) . . ?
C33A C29A C30A 100.8(9) . . ?
N8A C29A H29A 108.4 . . ?
C33A C29A H29A 108.4 . . ?
C30A C29A H29A 108.4 . . ?
C31A C30A C29A 106.2(10) . . ?
C31A C30A H30A 110.5 . . ?
C29A C30A H30A 110.5 . . ?
C31A C30A H30B 110.5 . . ?
C29A C30A H30B 110.5 . . ?
H30A C30A H30B 108.7 . . ?
C30A C31A C32A 107.1(9) . . ?
C30A C31A H31A 110.3 . . ?
C32A C31A H31A 110.3 . . ?
C30A C31A H31B 110.3 . . ?
C32A C31A H31B 110.3 . . ?
H31A C31A H31B 108.5 . . ?
C31A C32A C33A 102.3(9) . . ?
C31A C32A H32A 111.3 . . ?
C33A C32A H32A 111.3 . . ?
C31A C32A H32B 111.3 . . ?
C33A C32A H32B 111.3 . . ?
H32A C32A H32B 109.2 . . ?
N9A C33A C29A 111.9(8) . . ?
N9A C33A C32A 120.7(9) . . ?
C29A C33A C32A 101.7(9) . . ?
N9A C33A H33A 107.3 . . ?
C29A C33A H33A 107.3 . . ?
C32A C33A H33A 107.3 . . ?
C35A C34A N9A 112.9(8) . . ?
C35A C34A H34A 109.0 . . ?
N9A C34A H34A 109.0 . . ?
C35A C34A H34B 109.0 . . ?
N9A C34A H34B 109.0 . . ?
H34A C34A H34B 107.8 . . ?
N1A C35A C36A 122.9(11) . . ?
N1A C35A C34A 117.4(9) . . ?
C36A C35A C34A 119.7(10) . . ?
C1A C36A C35A 117.8(11) . . ?
C1A C36A H36A 121.1 . . ?
C35A C36A H36A 121.1 . . ?
N1B Yb1B N8B 78.6(3) . . ?
N1B Yb1B N3B 78.4(3) . . ?
N8B Yb1B N3B 156.9(3) . . ?
N1B Yb1B N7B 107.1(2) . . ?
N8B Yb1B N7B 63.8(2) . . ?
N3B Yb1B N7B 123.7(2) . . ?
N1B Yb1B N4B 106.2(3) . . ?
N8B Yb1B N4B 123.8(3) . . ?
N3B Yb1B N4B 63.9(2) . . ?
N7B Yb1B N4B 146.7(2) . . ?
N1B Yb1B N6B 145.2(3) . . ?
N8B Yb1B N6B 119.1(2) . . ?
N3B Yb1B N6B 80.8(2) . . ?
N7B Yb1B N6B 63.2(2) . . ?
N4B Yb1B N6B 89.0(2) . . ?
N1B Yb1B N5B 144.6(3) . . ?
N8B Yb1B N5B 81.4(3) . . ?
N3B Yb1B N5B 118.5(2) . . ?
N7B Yb1B N5B 89.4(2) . . ?
N4B Yb1B N5B 62.6(2) . . ?
N6B Yb1B N5B 70.2(2) . . ?
N1B Yb1B N2B 64.5(2) . . ?
N8B Yb1B N2B 101.5(3) . . ?
N3B Yb1B N2B 67.9(2) . . ?
N7B Yb1B N2B 65.5(2) . . ?
N4B Yb1B N2B 131.8(2) . . ?
N6B Yb1B N2B 81.9(2) . . ?
N5B Yb1B N2B 149.1(2) . . ?
N1B Yb1B N9B 64.3(3) . . ?
N8B Yb1B N9B 68.1(2) . . ?
N3B Yb1B N9B 101.8(2) . . ?
N7B Yb1B N9B 131.8(2) . . ?
N4B Yb1B N9B 65.0(2) . . ?
N6B Yb1B N9B 148.2(2) . . ?
N5B Yb1B N9B 81.2(2) . . ?
N2B Yb1B N9B 128.8(2) . . ?
C35B N1B C3B 118.3(8) . . ?
C35B N1B Yb1B 121.3(7) . . ?
C3B N1B Yb1B 120.4(6) . . ?
C4B N2B C5B 113.4(8) . . ?
C4B N2B Yb1B 107.7(6) . . ?
C5B N2B Yb1B 110.9(5) . . ?
C4B N2B H2B 108.2 . . ?
C5B N2B H2B 108.2 . . ?
Yb1B N2B H2B 108.2 . . ?
C10B N3B C9B 111.2(7) . . ?
C10B N3B Yb1B 115.3(6) . . ?
C9B N3B Yb1B 113.4(5) . . ?
C10B N3B H3B 105.3 . . ?
C9B N3B H3B 105.3 . . ?
Yb1B N3B H3B 105.3 . . ?
C11B N4B C15B 119.1(7) . . ?
C11B N4B Yb1B 121.3(6) . . ?
C15B N4B Yb1B 119.5(5) . . ?
C16B N5B C17B 107.6(8) . . ?
C16B N5B Yb1B 112.9(6) . . ?
C17B N5B Yb1B 109.3(6) . . ?
C16B N5B H5B 109.0 . . ?
C17B N5B H5B 109.0 . . ?
Yb1B N5B H5B 109.0 . . ?
C21B N6B C22B 108.2(7) . . ?
C21B N6B Yb1B 111.5(5) . . ?
C22B N6B Yb1B 112.7(5) . . ?
C21B N6B H6B 108.1 . . ?
C22B N6B H6B 108.1 . . ?
Yb1B N6B H6B 108.1 . . ?
C23B N7B C27B 117.8(7) . . ?
C23B N7B Yb1B 120.6(5) . . ?
C27B N7B Yb1B 121.6(5) . . ?
C28B N8B C29B 111.8(8) . . ?
C28B N8B Yb1B 118.3(6) . . ?
C29B N8B Yb1B 113.6(6) . . ?
C28B N8B H8B 103.7 . . ?
C29B N8B H8B 103.7 . . ?
Yb1B N8B H8B 103.7 . . ?
C33B N9B C34B 114.7(8) . . ?
C33B N9B Yb1B 111.3(5) . . ?
C34B N9B Yb1B 106.3(5) . . ?
C33B N9B H9B 108.1 . . ?
C34B N9B H9B 108.1 . . ?
Yb1B N9B H9B 108.1 . . ?
C2B C1B C36B 120.5(12) . . ?
C2B C1B H1B 119.7 . . ?
C36B C1B H1B 119.7 . . ?
C1B C2B C3B 119.4(13) . . ?
C1B C2B H2B1 120.3 . . ?
C3B C2B H2B1 120.3 . . ?
N1B C3B C2B 121.1(10) . . ?
N1B C3B C4B 116.3(9) . . ?
C2B C3B C4B 122.5(11) . . ?
N2B C4B C3B 112.1(9) . . ?
N2B C4B H4B1 109.2 . . ?
C3B C4B H4B1 109.2 . . ?
N2B C4B H4B2 109.2 . . ?
C3B C4B H4B2 109.2 . . ?
H4B1 C4B H4B2 107.9 . . ?
C9B C5B C6B 102.0(8) . . ?
C9B C5B N2B 113.0(7) . . ?
C6B C5B N2B 122.0(7) . . ?
C9B C5B H5B1 106.3 . . ?
C6B C5B H5B1 106.3 . . ?
N2B C5B H5B1 106.3 . . ?
C7B C6B C5B 105.0(8) . . ?
C7B C6B H6B1 110.7 . . ?
C5B C6B H6B1 110.7 . . ?
C7B C6B H6B2 110.7 . . ?
C5B C6B H6B2 110.7 . . ?
H6B1 C6B H6B2 108.8 . . ?
C6B C7B C8B 107.7(8) . . ?
C6B C7B H7B1 110.2 . . ?
C8B C7B H7B1 110.2 . . ?
C6B C7B H7B2 110.2 . . ?
C8B C7B H7B2 110.2 . . ?
H7B1 C7B H7B2 108.5 . . ?
C9B C8B C7B 100.0(8) . . ?
C9B C8B H8B1 111.8 . . ?
C7B C8B H8B1 111.8 . . ?
C9B C8B H8B2 111.8 . . ?
C7B C8B H8B2 111.8 . . ?
H8B1 C8B H8B2 109.5 . . ?
N3B C9B C5B 110.1(7) . . ?
N3B C9B C8B 115.7(7) . . ?
C5B C9B C8B 103.7(7) . . ?
N3B C9B H9B1 109.0 . . ?
C5B C9B H9B1 109.0 . . ?
C8B C9B H9B1 109.0 . . ?
C11B C10B N3B 111.6(7) . . ?
C11B C10B H10C 109.3 . . ?
N3B C10B H10C 109.3 . . ?
C11B C10B H10D 109.3 . . ?
N3B C10B H10D 109.3 . . ?
H10C C10B H10D 108.0 . . ?
N4B C11B C12B 120.2(8) . . ?
N4B C11B C10B 116.2(7) . . ?
C12B C11B C10B 123.2(8) . . ?
C13B C12B C11B 120.0(9) . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C13B C14B 119.5(10) . . ?
C12B C13B H13B 120.3 . . ?
C14B C13B H13B 120.3 . . ?
C13B C14B C15B 120.6(10) . . ?
C13B C14B H14B 119.7 . . ?
C15B C14B H14B 119.7 . . ?
N4B C15B C14B 120.4(8) . . ?
N4B C15B C16B 117.3(8) . . ?
C14B C15B C16B 122.3(9) . . ?
N5B C16B C15B 109.1(8) . . ?
N5B C16B H16C 109.9 . . ?
C15B C16B H16C 109.9 . . ?
N5B C16B H16D 109.9 . . ?
C15B C16B H16D 109.9 . . ?
H16C C16B H16D 108.3 . . ?
N5B C17B C21B 112.2(8) . . ?
N5B C17B C18B 117.0(8) . . ?
C21B C17B C18B 102.6(7) . . ?
N5B C17B H17B 108.2 . . ?
C21B C17B H17B 108.2 . . ?
C18B C17B H17B 108.2 . . ?
C19B C18B C17B 104.1(8) . . ?
C19B C18B H18C 110.9 . . ?
C17B C18B H18C 110.9 . . ?
C19B C18B H18D 110.9 . . ?
C17B C18B H18D 110.9 . . ?
H18C C18B H18D 109.0 . . ?
C18B C19B C20B 106.2(6) . . ?
C18B C19B H19C 110.5 . . ?
C20B C19B H19C 110.5 . . ?
C18B C19B H19D 110.5 . . ?
C20B C19B H19D 110.5 . . ?
H19C C19B H19D 108.7 . . ?
C21B C20B C19B 104.6(7) . . ?
C21B C20B H20C 110.8 . . ?
C19B C20B H20C 110.8 . . ?
C21B C20B H20D 110.8 . . ?
C19B C20B H20D 110.8 . . ?
H20C C20B H20D 108.9 . . ?
N6B C21B C20B 119.7(8) . . ?
N6B C21B C17B 111.7(7) . . ?
C20B C21B C17B 103.1(7) . . ?
N6B C21B H21B 107.2 . . ?
C20B C21B H21B 107.2 . . ?
C17B C21B H21B 107.2 . . ?
N6B C22B C23B 107.9(7) . . ?
N6B C22B H22C 110.1 . . ?
C23B C22B H22C 110.1 . . ?
N6B C22B H22D 110.1 . . ?
C23B C22B H22D 110.1 . . ?
H22C C22B H22D 108.4 . . ?
N7B C23B C24B 123.2(8) . . ?
N7B C23B C22B 116.3(7) . . ?
C24B C23B C22B 120.2(8) . . ?
C25B C24B C23B 117.7(8) . . ?
C25B C24B H24B 121.1 . . ?
C23B C24B H24B 121.1 . . ?
C26B C25B C24B 119.8(8) . . ?
C26B C25B H25B 120.1 . . ?
C24B C25B H25B 120.1 . . ?
C25B C26B C27B 119.2(8) . . ?
C25B C26B H26B 120.4 . . ?
C27B C26B H26B 120.4 . . ?
N7B C27B C26B 122.1(8) . . ?
N7B C27B C28B 116.1(7) . . ?
C26B C27B C28B 121.8(8) . . ?
N8B C28B C27B 110.8(8) . . ?
N8B C28B H28C 109.5 . . ?
C27B C28B H28C 109.5 . . ?
N8B C28B H28D 109.5 . . ?
C27B C28B H28D 109.5 . . ?
H28C C28B H28D 108.1 . . ?
N8B C29B C33B 110.0(8) . . ?
N8B C29B C30B 120.6(10) . . ?
C33B C29B C30B 100.7(9) . . ?
N8B C29B H29B 108.3 . . ?
C33B C29B H29B 108.3 . . ?
C30B C29B H29B 108.3 . . ?
C31B C30B C29B 106.2(10) . . ?
C31B C30B H30C 110.5 . . ?
C29B C30B H30C 110.5 . . ?
C31B C30B H30D 110.5 . . ?
C29B C30B H30D 110.5 . . ?
H30C C30B H30D 108.7 . . ?
C30B C31B C32B 107.1(9) . . ?
C30B C31B H31C 110.3 . . ?
C32B C31B H31C 110.3 . . ?
C30B C31B H31D 110.3 . . ?
C32B C31B H31D 110.3 . . ?
H31C C31B H31D 108.5 . . ?
C31B C32B C33B 102.2(9) . . ?
C31B C32B H32C 111.3 . . ?
C33B C32B H32C 111.3 . . ?
C31B C32B H32D 111.3 . . ?
C33B C32B H32D 111.3 . . ?
H32C C32B H32D 109.2 . . ?
N9B C33B C29B 112.2(8) . . ?
N9B C33B C32B 120.4(9) . . ?
C29B C33B C32B 101.6(9) . . ?
N9B C33B H33B 107.3 . . ?
C29B C33B H33B 107.3 . . ?
C32B C33B H33B 107.3 . . ?
C35B C34B N9B 112.3(9) . . ?
C35B C34B H34C 109.1 . . ?
N9B C34B H34C 109.1 . . ?
C35B C34B H34D 109.1 . . ?
N9B C34B H34D 109.1 . . ?
H34C C34B H34D 107.9 . . ?
N1B C35B C36B 122.8(11) . . ?
N1B C35B C34B 117.1(9) . . ?
C36B C35B C34B 120.1(10) . . ?
C1B C36B C35B 117.7(12) . . ?
C1B C36B H36B 121.2 . . ?
C35B C36B H36B 121.2 . . ?
O1 N1 O2 120.5(6) . . ?
O1 N1 O3 120.3(6) . . ?
O2 N1 O3 119.1(6) . . ?
O4 N2 O5 120.3(6) . . ?
O4 N2 O6 120.2(6) . . ?
O5 N2 O6 119.5(7) . . ?
O40 N20 O50 120.3(6) . . ?
O40 N20 O60 120.2(6) . . ?
O50 N20 O60 119.4(7) . . ?
O7 N3 O8 120.4(6) . . ?
O7 N3 O9 119.9(6) . . ?
O8 N3 O9 119.6(7) . . ?
O70 N30 O80 120.1(6) . . ?
O70 N30 O90 119.6(6) . . ?
O80 N30 O90 119.5(7) . . ?
O71 N31 O81 120.4(6) . 4 ?
O71 N31 O81 120.4(6) . . ?
O81 N31 O81 119.2(13) 4 . ?
O10 N4 O11 120.2(6) . . ?
O10 N4 O12 119.9(6) . . ?
O11 N4 O12 119.4(7) . . ?
O100 N40 O110 120.4(6) . . ?
O100 N40 O120 120.1(6) . . ?
O110 N40 O120 119.5(7) . . ?
O13 N5 O14 120.6(6) . 4_655 ?
O13 N5 O14 120.6(6) . . ?
O14 N5 O14 118.8(12) 4_655 . ?
N1S C1S C2S 179.0(19) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 170(2) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N3S C5S C6S 171(2) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
N4S C7S C8S 172(3) . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C36A C1A C2A C3A 3(2) . . . . ?
C35A N1A C3A C2A -1.1(15) . . . . ?
Yb1A N1A C3A C2A -175.0(9) . . . . ?
C35A N1A C3A C4A -178.0(9) . . . . ?
Yb1A N1A C3A C4A 8.2(11) . . . . ?
C1A C2A C3A N1A -1.4(19) . . . . ?
C1A C2A C3A C4A 175.2(12) . . . . ?
C5A N2A C4A C3A -75.1(10) . . . . ?
Yb1A N2A C4A C3A 48.4(10) . . . . ?
N1A C3A C4A N2A -39.9(12) . . . . ?
C2A C3A C4A N2A 143.4(11) . . . . ?
C4A N2A C5A C9A 88.0(9) . . . . ?
Yb1A N2A C5A C9A -33.8(8) . . . . ?
C4A N2A C5A C6A -33.9(11) . . . . ?
Yb1A N2A C5A C6A -155.7(7) . . . . ?
C9A C5A C6A C7A 40.9(9) . . . . ?
N2A C5A C6A C7A 167.8(8) . . . . ?
C5A C6A C7A C8A -19.0(11) . . . . ?
C6A C7A C8A C9A -9.1(10) . . . . ?
C10A N3A C9A C5A 178.6(7) . . . . ?
Yb1A N3A C9A C5A -48.7(8) . . . . ?
C10A N3A C9A C8A 61.0(10) . . . . ?
Yb1A N3A C9A C8A -166.3(6) . . . . ?
C6A C5A C9A N3A -172.0(7) . . . . ?
N2A C5A C9A N3A 55.1(9) . . . . ?
C6A C5A C9A C8A -47.3(8) . . . . ?
N2A C5A C9A C8A 179.8(7) . . . . ?
C7A C8A C9A N3A 155.5(8) . . . . ?
C7A C8A C9A C5A 34.4(9) . . . . ?
C9A N3A C10A C11A 171.9(8) . . . . ?
Yb1A N3A C10A C11A 39.6(10) . . . . ?
C15A N4A C11A C12A 2.2(15) . . . . ?
Yb1A N4A C11A C12A 177.9(8) . . . . ?
C15A N4A C11A C10A -177.9(9) . . . . ?
Yb1A N4A C11A C10A -2.2(12) . . . . ?
N3A C10A C11A N4A -24.3(13) . . . . ?
N3A C10A C11A C12A 155.6(10) . . . . ?
N4A C11A C12A C13A -2.0(19) . . . . ?
C10A C11A C12A C13A 178.0(12) . . . . ?
C11A C12A C13A C14A 1(2) . . . . ?
C12A C13A C14A C15A 0(2) . . . . ?
C11A N4A C15A C14A -1.3(15) . . . . ?
Yb1A N4A C15A C14A -177.0(9) . . . . ?
C11A N4A C15A C16A 177.8(9) . . . . ?
Yb1A N4A C15A C16A 2.1(12) . . . . ?
C13A C14A C15A N4A 0(2) . . . . ?
C13A C14A C15A C16A -178.8(12) . . . . ?
C17A N5A C16A C15A 75.7(10) . . . . ?
Yb1A N5A C16A C15A -46.0(10) . . . . ?
N4A C15A C16A N5A 29.2(13) . . . . ?
C14A C15A C16A N5A -151.7(11) . . . . ?
C16A N5A C17A C21A -165.1(7) . . . . ?
Yb1A N5A C17A C21A -41.2(8) . . . . ?
C16A N5A C17A C18A 76.4(9) . . . . ?
Yb1A N5A C17A C18A -159.6(6) . . . . ?
N5A C17A C18A C19A 158.9(8) . . . . ?
C21A C17A C18A C19A 35.4(9) . . . . ?
C17A C18A C19A C20A -13.2(11) . . . . ?
C18A C19A C20A C21A -13.9(11) . . . . ?
C22A N6A C21A C20A 72.3(9) . . . . ?
Yb1A N6A C21A C20A -164.4(6) . . . . ?
C22A N6A C21A C17A -167.6(6) . . . . ?
Yb1A N6A C21A C17A -44.3(7) . . . . ?
C19A C20A C21A N6A 160.0(8) . . . . ?
C19A C20A C21A C17A 35.9(9) . . . . ?
N5A C17A C21A N6A 59.6(8) . . . . ?
C18A C17A C21A N6A -173.9(7) . . . . ?
N5A C17A C21A C20A -170.9(8) . . . . ?
C18A C17A C21A C20A -44.5(8) . . . . ?
C21A N6A C22A C23A 74.4(8) . . . . ?
Yb1A N6A C22A C23A -47.9(8) . . . . ?
C27A N7A C23A C24A 0.7(15) . . . . ?
Yb1A N7A C23A C24A -169.3(8) . . . . ?
C27A N7A C23A C22A 177.2(9) . . . . ?
Yb1A N7A C23A C22A 7.1(11) . . . . ?
N6A C22A C23A N7A 27.0(11) . . . . ?
N6A C22A C23A C24A -156.5(9) . . . . ?
N7A C23A C24A C25A -1.4(16) . . . . ?
C22A C23A C24A C25A -177.7(10) . . . . ?
C23A C24A C25A C26A 0.2(16) . . . . ?
C24A C25A C26A C27A 1.6(17) . . . . ?
C23A N7A C27A C26A 1.2(15) . . . . ?
Yb1A N7A C27A C26A 171.1(8) . . . . ?
C23A N7A C27A C28A -176.8(10) . . . . ?
Yb1A N7A C27A C28A -6.9(13) . . . . ?
C25A C26A C27A N7A -2.3(17) . . . . ?
C25A C26A C27A C28A 175.5(11) . . . . ?
C29A N8A C28A C27A 167.7(9) . . . . ?
Yb1A N8A C28A C27A 33.4(12) . . . . ?
N7A C27A C28A N8A -16.9(15) . . . . ?
C26A C27A C28A N8A 165.1(10) . . . . ?
C28A N8A C29A C33A 173.7(9) . . . . ?
Yb1A N8A C29A C33A -49.9(10) . . . . ?
C28A N8A C29A C30A 57.5(14) . . . . ?
Yb1A N8A C29A C30A -166.1(9) . . . . ?
N8A C29A C30A C31A 152.3(12) . . . . ?
C33A C29A C30A C31A 31.4(14) . . . . ?
C29A C30A C31A C32A -5.0(16) . . . . ?
C30A C31A C32A C33A -23.2(15) . . . . ?
C34A N9A C33A C29A 87.2(10) . . . . ?
Yb1A N9A C33A C29A -34.3(10) . . . . ?
C34A N9A C33A C32A -32.3(14) . . . . ?
Yb1A N9A C33A C32A -153.9(9) . . . . ?
N8A C29A C33A N9A 56.5(11) . . . . ?
C30A C29A C33A N9A -175.6(9) . . . . ?
N8A C29A C33A C32A -173.3(9) . . . . ?
C30A C29A C33A C32A -45.4(11) . . . . ?
C31A C32A C33A N9A 167.3(11) . . . . ?
C31A C32A C33A C29A 42.8(12) . . . . ?
C33A N9A C34A C35A -78.6(10) . . . . ?
Yb1A N9A C34A C35A 45.4(9) . . . . ?
C3A N1A C35A C36A 2.2(15) . . . . ?
Yb1A N1A C35A C36A 176.0(9) . . . . ?
C3A N1A C35A C34A -176.1(9) . . . . ?
Yb1A N1A C35A C34A -2.2(12) . . . . ?
N9A C34A C35A N1A -31.8(13) . . . . ?
N9A C34A C35A C36A 149.9(10) . . . . ?
C2A C1A C36A C35A -2(2) . . . . ?
N1A C35A C36A C1A -0.7(19) . . . . ?
C34A C35A C36A C1A 177.5(12) . . . . ?
C36B C1B C2B C3B 4(4) . . . . ?
C35B N1B C3B C2B -3(2) . . . . ?
Yb1B N1B C3B C2B 178.5(14) . . . . ?
C35B N1B C3B C4B -179.6(11) . . . . ?
Yb1B N1B C3B C4B 1.4(15) . . . . ?
C1B C2B C3B N1B -1(3) . . . . ?
C1B C2B C3B C4B 175.8(18) . . . . ?
C5B N2B C4B C3B -75.1(11) . . . . ?
Yb1B N2B C4B C3B 48.0(11) . . . . ?
N1B C3B C4B N2B -35.3(16) . . . . ?
C2B C3B C4B N2B 147.7(16) . . . . ?
C4B N2B C5B C9B 89.4(9) . . . . ?
Yb1B N2B C5B C9B -32.0(8) . . . . ?
C4B N2B C5B C6B -32.7(12) . . . . ?
Yb1B N2B C5B C6B -154.1(8) . . . . ?
C9B C5B C6B C7B 39.0(12) . . . . ?
N2B C5B C6B C7B 166.1(10) . . . . ?
C5B C6B C7B C8B -15.8(15) . . . . ?
C6B C7B C8B C9B -12.1(14) . . . . ?
C10B N3B C9B C5B 177.1(8) . . . . ?
Yb1B N3B C9B C5B -51.1(8) . . . . ?
C10B N3B C9B C8B 59.9(11) . . . . ?
Yb1B N3B C9B C8B -168.2(7) . . . . ?
C6B C5B C9B N3B -171.7(8) . . . . ?
N2B C5B C9B N3B 55.6(9) . . . . ?
C6B C5B C9B C8B -47.4(9) . . . . ?
N2B C5B C9B C8B 180.0(8) . . . . ?
C7B C8B C9B N3B 156.8(10) . . . . ?
C7B C8B C9B C5B 36.2(11) . . . . ?
C9B N3B C10B C11B 170.4(9) . . . . ?
Yb1B N3B C10B C11B 39.5(11) . . . . ?
C15B N4B C11B C12B -1.9(19) . . . . ?
Yb1B N4B C11B C12B 174.7(11) . . . . ?
C15B N4B C11B C10B -175.1(11) . . . . ?
Yb1B N4B C11B C10B 1.4(15) . . . . ?
N3B C10B C11B N4B -26.6(15) . . . . ?
N3B C10B C11B C12B 160.4(13) . . . . ?
N4B C11B C12B C13B 0(2) . . . . ?
C10B C11B C12B C13B 172.9(16) . . . . ?
C11B C12B C13B C14B 3(3) . . . . ?
C12B C13B C14B C15B -5(3) . . . . ?
C11B N4B C15B C14B 0(2) . . . . ?
Yb1B N4B C15B C14B -176.2(13) . . . . ?
C11B N4B C15B C16B -179.8(11) . . . . ?
Yb1B N4B C15B C16B 3.6(15) . . . . ?
C13B C14B C15B N4B 3(3) . . . . ?
C13B C14B C15B C16B -177.0(18) . . . . ?
C17B N5B C16B C15B 73.1(12) . . . . ?
Yb1B N5B C16B C15B -47.5(11) . . . . ?
N4B C15B C16B N5B 29.3(15) . . . . ?
C14B C15B C16B N5B -151.0(16) . . . . ?
C16B N5B C17B C21B -166.3(8) . . . . ?
Yb1B N5B C17B C21B -43.4(8) . . . . ?
C16B N5B C17B C18B 75.4(10) . . . . ?
Yb1B N5B C17B C18B -161.7(7) . . . . ?
N5B C17B C18B C19B 160.5(11) . . . . ?
C21B C17B C18B C19B 37.1(12) . . . . ?
C17B C18B C19B C20B -16.0(16) . . . . ?
C18B C19B C20B C21B -11.1(17) . . . . ?
C22B N6B C21B C20B 73.5(10) . . . . ?
Yb1B N6B C21B C20B -162.1(8) . . . . ?
C22B N6B C21B C17B -166.0(6) . . . . ?
Yb1B N6B C21B C17B -41.6(8) . . . . ?
C19B C20B C21B N6B 158.9(11) . . . . ?
C19B C20B C21B C17B 34.2(13) . . . . ?
N5B C17B C21B N6B 59.2(9) . . . . ?
C18B C17B C21B N6B -174.3(9) . . . . ?
N5B C17B C21B C20B -171.0(10) . . . . ?
C18B C17B C21B C20B -44.5(10) . . . . ?
C21B N6B C22B C23B 75.0(10) . . . . ?
Yb1B N6B C22B C23B -48.7(9) . . . . ?
C27B N7B C23B C24B -4(2) . . . . ?
Yb1B N7B C23B C24B 174.6(18) . . . . ?
C27B N7B C23B C22B -177.9(12) . . . . ?
Yb1B N7B C23B C22B 0.9(15) . . . . ?
N6B C22B C23B N7B 31.4(14) . . . . ?
N6B C22B C23B C24B -142.5(19) . . . . ?
N7B C23B C24B C25B 4(4) . . . . ?
C22B C23B C24B C25B 178(2) . . . . ?
C23B C24B C25B C26B -3(4) . . . . ?
C24B C25B C26B C27B 2(4) . . . . ?
C23B N7B C27B C26B 3(2) . . . . ?
Yb1B N7B C27B C26B -175.7(14) . . . . ?
C23B N7B C27B C28B -176.6(12) . . . . ?
Yb1B N7B C27B C28B 4.6(16) . . . . ?
C25B C26B C27B N7B -2(3) . . . . ?
C25B C26B C27B C28B 177.7(19) . . . . ?
C29B N8B C28B C27B 170.7(10) . . . . ?
Yb1B N8B C28B C27B 35.9(13) . . . . ?
N7B C27B C28B N8B -25.7(17) . . . . ?
C26B C27B C28B N8B 154.6(17) . . . . ?
C28B N8B C29B C33B 172.4(10) . . . . ?
Yb1B N8B C29B C33B -50.5(11) . . . . ?
C28B N8B C29B C30B 56.0(15) . . . . ?
Yb1B N8B C29B C30B -166.9(10) . . . . ?
N8B C29B C30B C31B 153.1(13) . . . . ?
C33B C29B C30B C31B 32.0(15) . . . . ?
C29B C30B C31B C32B -5.6(18) . . . . ?
C30B C31B C32B C33B -22.9(17) . . . . ?
C34B N9B C33B C29B 87.8(10) . . . . ?
Yb1B N9B C33B C29B -32.9(10) . . . . ?
C34B N9B C33B C32B -31.5(14) . . . . ?
Yb1B N9B C33B C32B -152.3(10) . . . . ?
N8B C29B C33B N9B 55.9(12) . . . . ?
C30B C29B C33B N9B -175.8(10) . . . . ?
N8B C29B C33B C32B -174.2(10) . . . . ?
C30B C29B C33B C32B -45.8(12) . . . . ?
C31B C32B C33B N9B 167.4(12) . . . . ?
C31B C32B C33B C29B 42.9(13) . . . . ?
C33B N9B C34B C35B -76.4(11) . . . . ?
Yb1B N9B C34B C35B 47.1(10) . . . . ?
C3B N1B C35B C36B 3(2) . . . . ?
Yb1B N1B C35B C36B -177.6(14) . . . . ?
C3B N1B C35B C34B -178.9(11) . . . . ?
Yb1B N1B C35B C34B 0.1(15) . . . . ?
N9B C34B C35B N1B -34.5(15) . . . . ?
N9B C34B C35B C36B 143.3(16) . . . . ?
C2B C1B C36B C35B -3(4) . . . . ?
N1B C35B C36B C1B -1(3) . . . . ?
C34B C35B C36B C1B -178.3(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2A H2A O10 1.00 2.53 3.291(15) 132.5 .
N2A H2A N40 1.00 2.51 3.215(17) 127.0 .
N2A H2A O100 1.00 2.18 2.98(2) 135.9 .
N2A H2A O110 1.00 2.31 2.95(2) 120.7 .
N3A H3A N1 1.00 2.62 3.588(11) 162.2 7_556
N3A H3A O2 1.00 2.21 3.198(12) 168.3 7_556
N3A H3A O3 1.00 2.39 3.182(11) 136.0 7_556
N5A H5A O7 1.00 1.99 2.883(16) 147.3 .
N5A H5A N30 1.00 2.61 3.588(16) 166.6 .
N5A H5A O70 1.00 2.09 2.921(18) 139.5 .
N5A H5A O90 1.00 2.59 3.57(2) 165.1 .
N6A H6A N1 1.00 2.44 3.442(10) 177.8 7_556
N6A H6A O2 1.00 2.27 3.178(11) 150.4 7_556
N6A H6A O3 1.00 2.20 3.103(10) 150.1 7_556
N8A H8A N3 1.00 2.52 3.478(16) 160.6 .
N8A H8A O7 1.00 2.08 3.06(2) 166.2 .
N8A H8A O9 1.00 2.31 3.08(2) 133.5 .
N8A H8A O70 1.00 2.64 3.60(2) 161.7 .
N8A H8A O90 1.00 2.31 3.20(2) 147.5 .
N9A H9A O13 1.00 2.44 3.092(8) 122.6 .
N9A H9A O14 1.00 2.46 3.289(18) 139.5 .
N9A H9A O140 1.00 2.48 3.250(14) 133.4 .
C8A H8A2 O9 0.99 2.53 3.45(2) 154.2 5_545
C9A H9A1 N1A 1.00 2.62 3.179(11) 115.4 .
C10A H10A O8 0.99 2.56 3.291(15) 131.1 5_545
C10A H10A O80 0.99 2.58 3.390(17) 139.5 5_545
C16A H16A O120 0.99 2.27 3.21(2) 156.5 5
C16A H16B O14 0.99 2.48 3.23(3) 132.1 .
C16A H16B O140 0.99 2.60 3.39(2) 137.5 .
C18A H18A O120 0.99 2.17 3.11(2) 159.0 5
C20A H20B O4 0.99 2.56 3.537(17) 170.2 .
C20A H20B O40 0.99 2.38 3.348(19) 166.8 .
C21A H21A N7A 1.00 2.67 3.157(10) 110.4 .
C22A H22A O6 0.99 2.58 3.387(16) 138.4 .
C22A H22A O60 0.99 2.48 3.307(18) 141.1 .
C22A H22B O10 0.99 2.52 3.290(15) 134.4 .
C24A H24A O60 0.95 2.61 3.43(2) 145.4 .
C28A H28B O9 0.99 2.39 2.95(2) 115.0 .
C29A H29A N1A 1.00 2.56 3.152(13) 117.7 .
C33A H33A O7 1.00 2.64 3.464(18) 139.3 .
C34A H34B O71 0.99 2.49 3.15(2) 123.8 5_545
C2S H2S1 O6 0.98 2.49 3.25(2) 134.5 .
C2S H2S1 O60 0.98 2.60 3.37(3) 134.8 .
C2S H2S1 O10 0.98 2.54 3.24(2) 127.7 .
C2S H2S2 O12 0.98 2.41 3.05(3) 122.7 .
C4S H4S1 O8 0.98 2.65 3.58(4) 159.2 5_445
C4S H4S1 N30 0.98 2.43 3.38(3) 162.5 5_445
C4S H4S1 O70 0.98 2.29 3.05(4) 132.7 5_445
C4S H4S1 O80 0.98 2.12 3.05(4) 158.0 5_445
C4S H4S2 N1S 0.98 2.59 3.56(3) 172.3 .
C6S H6S3 N2 0.98 2.45 3.29(3) 144.2 5
C6S H6S3 O5 0.98 1.76 2.37(3) 116.2 5
C6S H6S3 O6 0.98 2.48 3.44(3) 165.5 5
C6S H6S3 O50 0.98 2.57 3.13(3) 116.4 5
C6S H6S3 O60 0.98 2.62 3.57(3) 163.1 5
C8S H8S3 O3 0.98 2.57 3.54(4) 166.7 3_556
N2B H2B O1 1.00 2.55 3.417(13) 145.2 .
N3B H3B O4 1.00 1.93 2.896(17) 161.4 .
N5B H5B O4 1.00 2.17 3.170(15) 174.8 3_566
N5B H5B O5 1.00 2.49 3.224(16) 130.3 3_566
N5B H5B O40 1.00 2.35 3.326(19) 164.9 3_566
N5B H5B O50 1.00 2.26 3.052(19) 134.9 3_566
N6B H6B O4 1.00 2.12 3.107(15) 168.2 .
N6B H6B O5 1.00 2.57 3.279(15) 127.4 .
N8B H8B O4 1.00 2.38 3.310(18) 155.1 3_566
N8B H8B O40 1.00 2.39 3.26(2) 144.8 3_566
N9B H9B O1 1.00 2.30 3.092(13) 135.0 3_566
N9B H9B O2 1.00 2.42 3.036(11) 119.6 3_566
C9B H9B1 N1B 1.00 2.54 3.126(12) 117.1 .
C13B H13B O8 0.95 2.56 3.49(2) 166.9 .
C16B H16D O1 0.99 2.17 2.966(14) 135.9 3_566
C19B H19C N3S 0.99 2.58 3.39(2) 139.4 .
C21B H21B N4B 1.00 2.56 3.132(14) 116.0 3_566
C22B H22D O1 0.99 2.30 2.993(13) 126.5 .
C22B H22D O5 0.99 2.58 3.098(16) 112.6 .
C29B H29B N1B 1.00 2.53 3.131(15) 118.4 .
C29B H29B N1B 1.00 2.14 2.787(15) 120.6 3_566
C31B H31D O5 0.99 2.24 3.18(3) 157.9 5_455
C32B H32D O6 0.99 2.39 3.21(3) 139.0 5_455

_refine_diff_density_max         1.585
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.127

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_pbl6sab
_database_code_depnum_ccdc_archive 'CCDC 1405212'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H51 N9 Pb, 2(N O3), 1.6(C2 H3 N)'
_chemical_formula_sum            'C39.2 H55.8 N12.6 O6 Pb'

_chemical_formula_weight         1006.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.221(3)
_cell_length_b                   15.222(3)
_cell_length_c                   22.433(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4173.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26832
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      37.22

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             2037
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    4.105
_shelx_estimated_absorpt_T_min   0.465
_shelx_estimated_absorpt_T_max   0.684
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;
Xcalibur R kappa-geometry diffractometer with a Ruby 
CCD camera 
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69480
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.805
_diffrn_reflns_theta_max         37.298
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             20950
_reflns_number_gt                18610
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     0.956
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND, Ver. 3.2 (K. Brandenburg, 2014)'
_computing_publication_material  ?

_refine_special_details          
;
C-bonded and N-bonded H atoms were included from geometry, and were 
refined using a riding model, with C-H = 0.95-1.00 A, N-H = 1.00 A, 
and with Uiso(H) = 1.2Ueq(C,N) for CH, CH2 and NH, or Uiso(H) = 1.5Ueq(C) 
for CH3. 

One of the acetonitrile molecules was found to be disordered and was 
refined in two sites, with s.o.f.s = 0.571(10) and 0.429(10). 
The other solvent molecule is partially occupied [s.o.f. = 0.583(8)].
A geometrical restraint (SAME instruction in SHELXL-2013) was applied 
in the refinement procedure of the disordered/partially occupied 
acetonitrile molecules. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²] 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_abs_structure_details 
;
 Flack x determined using 7693 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.0074(19)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         20950
_refine_ls_number_parameters     528
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0528
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.30375(2) 0.38716(2) 0.32108(2) 0.01284(2) Uani 1 1 d . . . . .
N1 N 0.3545(2) 0.24955(19) 0.39974(13) 0.0175(5) Uani 1 1 d . . . . .
N2 N 0.3172(2) 0.20819(18) 0.27753(13) 0.0167(5) Uani 1 1 d . . . . .
H2N H 0.3424 0.2110 0.2352 0.020 Uiso 1 1 calc R U . . .
N3 N 0.11042(19) 0.29707(16) 0.31905(15) 0.0150(5) Uani 1 1 d . . . . .
H3N H 0.0780 0.3062 0.2786 0.018 Uiso 1 1 calc R U . . .
N4 N 0.1137(2) 0.47478(18) 0.35430(13) 0.0150(5) Uani 1 1 d . . . . .
N5 N 0.2861(2) 0.56897(18) 0.30191(12) 0.0143(5) Uani 1 1 d . . . . .
H5N H 0.3610 0.5950 0.3050 0.017 Uiso 1 1 calc R U . . .
N6 N 0.2633(2) 0.43232(17) 0.20615(12) 0.0136(5) Uani 1 1 d . . . . .
H6N H 0.1830 0.4264 0.1985 0.016 Uiso 1 1 calc R U . . .
N7 N 0.4681(2) 0.37611(19) 0.24051(12) 0.0151(5) Uani 1 1 d . . . . .
N8 N 0.5159(2) 0.42753(19) 0.35682(13) 0.0169(5) Uani 1 1 d . . . . .
H8N H 0.5261 0.4916 0.3485 0.020 Uiso 1 1 calc R U . . .
N9 N 0.3296(2) 0.4239(2) 0.44609(13) 0.0184(6) Uani 1 1 d . . . . .
H9N H 0.2762 0.4715 0.4559 0.022 Uiso 1 1 calc R U . . .
C1 C 0.4160(4) 0.1168(3) 0.47680(18) 0.0361(9) Uani 1 1 d . . . . .
H1 H 0.4380 0.0715 0.5033 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4222(3) 0.1048(3) 0.41652(17) 0.0284(8) Uani 1 1 d . . . . .
H2 H 0.4471 0.0506 0.4006 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3915(2) 0.1731(2) 0.37881(16) 0.0175(6) Uani 1 1 d . . . . .
C4 C 0.4039(3) 0.1643(2) 0.31205(15) 0.0190(7) Uani 1 1 d . . . . .
H4A H 0.4754 0.1893 0.3002 0.023 Uiso 1 1 calc R U . . .
H4B H 0.4044 0.1011 0.3016 0.023 Uiso 1 1 calc R U . . .
C5 C 0.2079(3) 0.1678(2) 0.27749(15) 0.0166(6) Uani 1 1 d . . . . .
H5 H 0.1741 0.1827 0.2382 0.020 Uiso 1 1 calc R U . . .
C6 C 0.1982(3) 0.0677(2) 0.28429(17) 0.0220(6) Uani 1 1 d . . . . .
H6A H 0.2481 0.0459 0.3157 0.026 Uiso 1 1 calc R U . . .
H6B H 0.2158 0.0377 0.2463 0.026 Uiso 1 1 calc R U . . .
C7 C 0.0770(3) 0.0520(2) 0.30189(17) 0.0236(7) Uani 1 1 d . . . . .
H7A H 0.0364 0.0249 0.2684 0.028 Uiso 1 1 calc R U . . .
H7B H 0.0723 0.0127 0.3369 0.028 Uiso 1 1 calc R U . . .
C8 C 0.0296(3) 0.1429(2) 0.31678(19) 0.0212(7) Uani 1 1 d . . . . .
H8A H -0.0169 0.1646 0.2838 0.025 Uiso 1 1 calc R U . . .
H8B H -0.0148 0.1404 0.3537 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1296(2) 0.20249(19) 0.32540(17) 0.0155(6) Uani 1 1 d . . . . .
H9 H 0.1620 0.1909 0.3656 0.019 Uiso 1 1 calc R U . . .
C10 C 0.0311(3) 0.3301(2) 0.36202(17) 0.0188(7) Uani 1 1 d . . . . .
H10A H 0.0538 0.3123 0.4026 0.023 Uiso 1 1 calc R U . . .
H10B H -0.0411 0.3032 0.3539 0.023 Uiso 1 1 calc R U . . .
C11 C 0.0202(3) 0.4294(2) 0.35973(15) 0.0151(6) Uani 1 1 d . . . . .
C12 C -0.0804(3) 0.4698(2) 0.36497(16) 0.0190(6) Uani 1 1 d . . . . .
H12 H -0.1451 0.4357 0.3689 0.023 Uiso 1 1 calc R U . . .
C13 C -0.0860(3) 0.5604(2) 0.36437(16) 0.0221(7) Uani 1 1 d . . . . .
H13 H -0.1542 0.5897 0.3681 0.027 Uiso 1 1 calc R U . . .
C14 C 0.0107(3) 0.6077(3) 0.35820(15) 0.0201(6) Uani 1 1 d . . . . .
H14 H 0.0094 0.6701 0.3574 0.024 Uiso 1 1 calc R U . . .
C15 C 0.1090(3) 0.5630(2) 0.35323(15) 0.0156(6) Uani 1 1 d . . . . .
C16 C 0.2168(2) 0.6104(2) 0.34751(14) 0.0181(6) Uani 1 1 d . . . . .
H16A H 0.2033 0.6725 0.3366 0.022 Uiso 1 1 calc R U . . .
H16B H 0.2552 0.6095 0.3864 0.022 Uiso 1 1 calc R U . . .
C17 C 0.2453(2) 0.5850(2) 0.24158(14) 0.0129(6) Uani 1 1 d . . . . .
H17 H 0.1644 0.5751 0.2418 0.015 Uiso 1 1 calc R U . . .
C18 C 0.2667(3) 0.6773(2) 0.21580(15) 0.0154(6) Uani 1 1 d . . . . .
H18A H 0.3366 0.7013 0.2310 0.019 Uiso 1 1 calc R U . . .
H18B H 0.2068 0.7181 0.2265 0.019 Uiso 1 1 calc R U . . .
C19 C 0.2719(3) 0.6636(2) 0.14698(17) 0.0216(7) Uani 1 1 d . . . . .
H19A H 0.2114 0.6954 0.1271 0.026 Uiso 1 1 calc R U . . .
H19B H 0.3423 0.6855 0.1309 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2614(3) 0.5642(2) 0.13654(16) 0.0174(6) Uani 1 1 d . . . . .
H20A H 0.1852 0.5481 0.1263 0.021 Uiso 1 1 calc R U . . .
H20B H 0.3105 0.5446 0.1040 0.021 Uiso 1 1 calc R U . . .
C21 C 0.2951(3) 0.52373(19) 0.19578(13) 0.0128(5) Uani 1 1 d . . . . .
H21 H 0.3765 0.5278 0.1992 0.015 Uiso 1 1 calc R U . . .
C22 C 0.3219(2) 0.3708(2) 0.16727(14) 0.0165(6) Uani 1 1 d . . . . .
H22A H 0.3121 0.3885 0.1252 0.020 Uiso 1 1 calc R U . . .
H22B H 0.2910 0.3111 0.1722 0.020 Uiso 1 1 calc R U . . .
C23 C 0.4420(2) 0.36951(18) 0.18227(16) 0.0155(6) Uani 1 1 d . . . . .
C24 C 0.5214(3) 0.3625(2) 0.13865(16) 0.0206(7) Uani 1 1 d . . . . .
H24 H 0.5013 0.3577 0.0979 0.025 Uiso 1 1 calc R U . . .
C25 C 0.6304(3) 0.3628(2) 0.15520(17) 0.0224(7) Uani 1 1 d . . . . .
H25 H 0.6861 0.3573 0.1259 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6575(3) 0.3710(2) 0.21450(16) 0.0193(7) Uani 1 1 d . . . . .
H26 H 0.7319 0.3724 0.2267 0.023 Uiso 1 1 calc R U . . .
C27 C 0.5738(2) 0.3774(2) 0.25612(15) 0.0159(6) Uani 1 1 d . . . . .
C28 C 0.5990(2) 0.3819(2) 0.32182(16) 0.0220(6) Uani 1 1 d . . . . .
H28A H 0.6069 0.3214 0.3374 0.026 Uiso 1 1 calc R U . . .
H28B H 0.6700 0.4122 0.3273 0.026 Uiso 1 1 calc R U . . .
C29 C 0.5311(3) 0.4167(2) 0.42112(15) 0.0197(7) Uani 1 1 d . . . . .
H29 H 0.5301 0.3524 0.4303 0.024 Uiso 1 1 calc R U . . .
C30 C 0.6357(3) 0.4563(3) 0.44841(17) 0.0291(9) Uani 1 1 d . . . . .
H30A H 0.6966 0.4134 0.4470 0.035 Uiso 1 1 calc R U . . .
H30B H 0.6579 0.5099 0.4265 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6062(4) 0.4786(5) 0.5129(2) 0.0586(18) Uani 1 1 d . . . . .
H31A H 0.6494 0.4418 0.5407 0.070 Uiso 1 1 calc R U . . .
H31B H 0.6224 0.5411 0.5213 0.070 Uiso 1 1 calc R U . . .
C32 C 0.4842(3) 0.4606(4) 0.52079(18) 0.0423(12) Uani 1 1 d . . . . .
H32A H 0.4491 0.5071 0.5450 0.051 Uiso 1 1 calc R U . . .
H32B H 0.4719 0.4030 0.5403 0.051 Uiso 1 1 calc R U . . .
C33 C 0.4394(3) 0.4605(3) 0.45658(17) 0.0227(7) Uani 1 1 d . . . . .
H33 H 0.4369 0.5233 0.4434 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2958(3) 0.3463(2) 0.48038(15) 0.0233(7) Uani 1 1 d . . . . .
H34A H 0.2152 0.3410 0.4784 0.028 Uiso 1 1 calc R U . . .
H34B H 0.3160 0.3553 0.5227 0.028 Uiso 1 1 calc R U . . .
C35 C 0.3461(3) 0.2611(2) 0.45905(17) 0.0195(7) Uani 1 1 d . . . . .
C36 C 0.3772(3) 0.1957(3) 0.49873(19) 0.0286(9) Uani 1 1 d . . . . .
H36 H 0.3719 0.2050 0.5405 0.034 Uiso 1 1 calc R U . . .
N10 N -0.0386(2) 0.33441(19) 0.1830(2) 0.0289(7) Uani 1 1 d . . . . .
O10 O 0.0639(2) 0.33098(19) 0.17735(18) 0.0409(7) Uani 1 1 d . . . . .
O20 O -0.0989(2) 0.3340(2) 0.13877(15) 0.0404(8) Uani 1 1 d . . . . .
O30 O -0.0772(2) 0.3368(2) 0.23457(15) 0.0380(8) Uani 1 1 d . . . . .
N20 N 0.4466(3) 0.1541(2) 0.13360(17) 0.0312(8) Uani 1 1 d . . . . .
O40 O 0.4747(2) 0.12232(19) 0.18334(14) 0.0346(6) Uani 1 1 d . . . . .
O50 O 0.5175(3) 0.1612(2) 0.09446(16) 0.0560(10) Uani 1 1 d . . . . .
O60 O 0.3503(3) 0.1764(2) 0.12647(17) 0.0480(9) Uani 1 1 d . . . . .
N1S N 0.1417(7) 0.5562(5) 0.5003(3) 0.0396(19) Uiso 0.571(10) 1 d D . P A 1
C1S C 0.1212(10) 0.6262(7) 0.4944(5) 0.066(3) Uiso 0.571(10) 1 d D . P A 1
C2S C 0.0803(14) 0.7212(8) 0.4830(7) 0.117(6) Uiso 0.571(10) 1 d D . P A 1
H2S1 H 0.1167 0.7450 0.4476 0.175 Uiso 0.571(10) 1 calc R U P A 1
H2S2 H 0.0974 0.7580 0.5176 0.175 Uiso 0.571(10) 1 calc R U P A 1
H2S3 H 0.0010 0.7205 0.4766 0.175 Uiso 0.571(10) 1 calc R U P A 1
N10S N 0.2020(14) 0.5720(8) 0.5040(6) 0.079(4) Uiso 0.429(10) 1 d D . P A 2
C10S C 0.1870(13) 0.6432(8) 0.4994(7) 0.064(4) Uiso 0.429(10) 1 d D . P A 2
C20S C 0.1933(18) 0.7440(9) 0.4890(10) 0.104(7) Uiso 0.429(10) 1 d D . P A 2
H4SA H 0.1385 0.7735 0.5139 0.156 Uiso 0.429(10) 1 calc R U P A 2
H4SB H 0.1788 0.7568 0.4469 0.156 Uiso 0.429(10) 1 calc R U P A 2
H4SC H 0.2664 0.7652 0.4997 0.156 Uiso 0.429(10) 1 calc R U P A 2
N2S N -0.1465(7) 0.6165(7) 0.5045(4) 0.078(3) Uiso 0.583(8) 1 d D . P . .
C3S C -0.1309(11) 0.6845(8) 0.4894(7) 0.110(6) Uiso 0.583(8) 1 d D . P . .
C4S C -0.1332(9) 0.7796(7) 0.4644(6) 0.082(4) Uiso 0.583(8) 1 d D . P . .
H4S1 H -0.1428 0.7777 0.4211 0.124 Uiso 0.583(8) 1 calc R U P . .
H4S2 H -0.0641 0.8091 0.4740 0.124 Uiso 0.583(8) 1 calc R U P . .
H4S3 H -0.1941 0.8119 0.4825 0.124 Uiso 0.583(8) 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 N7 2.707(3) . ?
Pb1 N6 2.714(3) . ?
Pb1 N3 2.732(2) . ?
Pb1 N4 2.780(3) . ?
Pb1 N8 2.783(3) . ?
Pb1 N5 2.809(3) . ?
Pb1 N9 2.877(3) . ?
Pb1 N2 2.899(3) . ?
N1 C3 1.334(4) . ?
N1 C35 1.346(5) . ?
N2 C5 1.470(4) . ?
N2 C4 1.472(4) . ?
N2 H2N 1.0000 . ?
N3 C10 1.457(4) . ?
N3 C9 1.466(4) . ?
N3 H3N 1.0000 . ?
N4 C11 1.341(4) . ?
N4 C15 1.344(4) . ?
N5 C17 1.463(4) . ?
N5 C16 1.470(4) . ?
N5 H5N 1.0000 . ?
N6 C21 1.463(4) . ?
N6 C22 1.467(4) . ?
N6 H6N 1.0000 . ?
N7 C27 1.339(4) . ?
N7 C23 1.349(4) . ?
N8 C28 1.459(4) . ?
N8 C29 1.464(4) . ?
N8 H8N 1.0000 . ?
N9 C34 1.469(4) . ?
N9 C33 1.473(4) . ?
N9 H9N 1.0000 . ?
C1 C2 1.367(5) . ?
C1 C36 1.381(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.511(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C9 1.533(5) . ?
C5 C6 1.535(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.551(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.536(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.534(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C10 C11 1.518(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.380(4) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.507(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.515(4) . ?
C17 C18 1.541(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.559(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.536(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.521(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 1.0000 . ?
C22 C23 1.506(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.382(5) . ?
C24 C25 1.383(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.507(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C33 1.528(5) . ?
C29 C30 1.541(5) . ?
C29 H29 1.0000 . ?
C30 C31 1.529(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.527(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.541(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 1.0000 . ?
C34 C35 1.512(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.389(5) . ?
C36 H36 0.9500 . ?
N10 O20 1.237(5) . ?
N10 O30 1.250(5) . ?
N10 O10 1.259(4) . ?
N20 O60 1.235(4) . ?
N20 O50 1.239(5) . ?
N20 O40 1.263(4) . ?
N1S C1S 1.103(9) . ?
C1S C2S 1.552(11) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N10S C10S 1.104(9) . ?
C10S C20S 1.553(11) . ?
C20S H4SA 0.9800 . ?
C20S H4SB 0.9800 . ?
C20S H4SC 0.9800 . ?
N2S C3S 1.105(9) . ?
C3S C4S 1.552(11) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 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
N7 Pb1 N6 61.09(8) . . ?
N7 Pb1 N3 126.81(9) . . ?
N6 Pb1 N3 87.34(9) . . ?
N7 Pb1 N4 145.95(8) . . ?
N6 Pb1 N4 88.91(8) . . ?
N3 Pb1 N4 61.51(8) . . ?
N7 Pb1 N8 60.98(8) . . ?
N6 Pb1 N8 112.81(8) . . ?
N3 Pb1 N8 157.13(9) . . ?
N4 Pb1 N8 126.52(8) . . ?
N7 Pb1 N5 90.92(8) . . ?
N6 Pb1 N5 65.86(8) . . ?
N3 Pb1 N5 115.18(7) . . ?
N4 Pb1 N5 60.27(8) . . ?
N8 Pb1 N5 84.15(8) . . ?
N7 Pb1 N9 125.54(8) . . ?
N6 Pb1 N9 153.76(8) . . ?
N3 Pb1 N9 102.05(9) . . ?
N4 Pb1 N9 74.77(8) . . ?
N8 Pb1 N9 64.77(8) . . ?
N5 Pb1 N9 88.07(8) . . ?
N7 Pb1 N2 71.02(8) . . ?
N6 Pb1 N2 85.88(8) . . ?
N3 Pb1 N2 64.63(8) . . ?
N4 Pb1 N2 126.05(8) . . ?
N8 Pb1 N2 104.60(8) . . ?
N5 Pb1 N2 151.48(8) . . ?
N9 Pb1 N2 120.32(8) . . ?
C3 N1 C35 119.2(3) . . ?
C5 N2 C4 117.7(3) . . ?
C5 N2 Pb1 110.01(18) . . ?
C4 N2 Pb1 106.83(19) . . ?
C5 N2 H2N 107.3 . . ?
C4 N2 H2N 107.3 . . ?
Pb1 N2 H2N 107.3 . . ?
C10 N3 C9 112.4(3) . . ?
C10 N3 Pb1 113.0(2) . . ?
C9 N3 Pb1 110.67(16) . . ?
C10 N3 H3N 106.8 . . ?
C9 N3 H3N 106.8 . . ?
Pb1 N3 H3N 106.8 . . ?
C11 N4 C15 118.7(3) . . ?
C11 N4 Pb1 119.3(2) . . ?
C15 N4 Pb1 120.7(2) . . ?
C17 N5 C16 112.1(2) . . ?
C17 N5 Pb1 109.42(18) . . ?
C16 N5 Pb1 111.1(2) . . ?
C17 N5 H5N 108.0 . . ?
C16 N5 H5N 108.0 . . ?
Pb1 N5 H5N 108.0 . . ?
C21 N6 C22 112.5(2) . . ?
C21 N6 Pb1 110.09(18) . . ?
C22 N6 Pb1 108.31(18) . . ?
C21 N6 H6N 108.6 . . ?
C22 N6 H6N 108.6 . . ?
Pb1 N6 H6N 108.6 . . ?
C27 N7 C23 118.9(3) . . ?
C27 N7 Pb1 122.7(2) . . ?
C23 N7 Pb1 118.42(19) . . ?
C28 N8 C29 112.8(3) . . ?
C28 N8 Pb1 112.8(2) . . ?
C29 N8 Pb1 112.17(19) . . ?
C28 N8 H8N 106.1 . . ?
C29 N8 H8N 106.1 . . ?
Pb1 N8 H8N 106.1 . . ?
C34 N9 C33 118.5(3) . . ?
C34 N9 Pb1 108.9(2) . . ?
C33 N9 Pb1 109.2(2) . . ?
C34 N9 H9N 106.5 . . ?
C33 N9 H9N 106.5 . . ?
Pb1 N9 H9N 106.5 . . ?
C2 C1 C36 119.2(4) . . ?
C2 C1 H1 120.4 . . ?
C36 C1 H1 120.4 . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
N1 C3 C2 121.9(3) . . ?
N1 C3 C4 117.4(3) . . ?
C2 C3 C4 120.6(3) . . ?
N2 C4 C3 114.2(3) . . ?
N2 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
N2 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N2 C5 C9 115.0(3) . . ?
N2 C5 C6 119.0(3) . . ?
C9 C5 C6 102.9(3) . . ?
N2 C5 H5 106.3 . . ?
C9 C5 H5 106.3 . . ?
C6 C5 H5 106.3 . . ?
C5 C6 C7 104.6(3) . . ?
C5 C6 H6A 110.8 . . ?
C7 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
C7 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C8 C7 C6 106.0(3) . . ?
C8 C7 H7A 110.5 . . ?
C6 C7 H7A 110.5 . . ?
C8 C7 H7B 110.5 . . ?
C6 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C9 C8 C7 105.0(3) . . ?
C9 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
N3 C9 C5 111.7(3) . . ?
N3 C9 C8 116.2(2) . . ?
C5 C9 C8 101.8(3) . . ?
N3 C9 H9 108.9 . . ?
C5 C9 H9 108.9 . . ?
C8 C9 H9 108.9 . . ?
N3 C10 C11 112.3(3) . . ?
N3 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N3 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N4 C11 C12 122.5(3) . . ?
N4 C11 C10 116.2(3) . . ?
C12 C11 C10 121.3(3) . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 118.4(3) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N4 C15 C14 121.8(3) . . ?
N4 C15 C16 116.2(3) . . ?
C14 C15 C16 121.9(3) . . ?
N5 C16 C15 110.9(3) . . ?
N5 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
N5 C17 C21 112.8(2) . . ?
N5 C17 C18 116.2(3) . . ?
C21 C17 C18 103.8(2) . . ?
N5 C17 H17 107.9 . . ?
C21 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C17 C18 C19 104.9(3) . . ?
C17 C18 H18A 110.8 . . ?
C19 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
C19 C18 H18B 110.8 . . ?
H18A C18 H18B 108.9 . . ?
C20 C19 C18 106.2(3) . . ?
C20 C19 H19A 110.5 . . ?
C18 C19 H19A 110.5 . . ?
C20 C19 H19B 110.5 . . ?
C18 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
C21 C20 C19 104.0(3) . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 109.0 . . ?
N6 C21 C17 111.8(2) . . ?
N6 C21 C20 116.9(3) . . ?
C17 C21 C20 103.6(2) . . ?
N6 C21 H21 108.1 . . ?
C17 C21 H21 108.1 . . ?
C20 C21 H21 108.1 . . ?
N6 C22 C23 110.6(3) . . ?
N6 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N7 C23 C24 121.7(3) . . ?
N7 C23 C22 116.5(3) . . ?
C24 C23 C22 121.8(3) . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 118.7(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N7 C27 C26 122.3(3) . . ?
N7 C27 C28 117.0(3) . . ?
C26 C27 C28 120.7(3) . . ?
N8 C28 C27 114.0(3) . . ?
N8 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
N8 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N8 C29 C33 111.8(3) . . ?
N8 C29 C30 116.9(3) . . ?
C33 C29 C30 103.3(3) . . ?
N8 C29 H29 108.2 . . ?
C33 C29 H29 108.2 . . ?
C30 C29 H29 108.2 . . ?
C31 C30 C29 105.5(3) . . ?
C31 C30 H30A 110.6 . . ?
C29 C30 H30A 110.6 . . ?
C31 C30 H30B 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.8 . . ?
C32 C31 C30 107.5(4) . . ?
C32 C31 H31A 110.2 . . ?
C30 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
C30 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 C33 103.8(3) . . ?
C31 C32 H32A 111.0 . . ?
C33 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
C33 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
N9 C33 C29 114.8(3) . . ?
N9 C33 C32 118.2(3) . . ?
C29 C33 C32 103.1(3) . . ?
N9 C33 H33 106.7 . . ?
C29 C33 H33 106.7 . . ?
C32 C33 H33 106.7 . . ?
N9 C34 C35 114.2(3) . . ?
N9 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
N9 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
N1 C35 C36 121.2(4) . . ?
N1 C35 C34 117.1(3) . . ?
C36 C35 C34 121.5(3) . . ?
C1 C36 C35 119.3(4) . . ?
C1 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
O20 N10 O30 121.2(3) . . ?
O20 N10 O10 120.8(4) . . ?
O30 N10 O10 118.1(4) . . ?
O60 N20 O50 123.4(4) . . ?
O60 N20 O40 118.6(4) . . ?
O50 N20 O40 118.0(4) . . ?
N1S C1S C2S 173.6(13) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N10S C10S C20S 167.3(16) . . ?
C10S C20S H4SA 109.5 . . ?
C10S C20S H4SB 109.5 . . ?
H4SA C20S H4SB 109.5 . . ?
C10S C20S H4SC 109.5 . . ?
H4SA C20S H4SC 109.5 . . ?
H4SB C20S H4SC 109.5 . . ?
N2S C3S C4S 168.6(14) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C36 C1 C2 C3 1.4(6) . . . . ?
C35 N1 C3 C2 -0.2(5) . . . . ?
C35 N1 C3 C4 -177.6(3) . . . . ?
C1 C2 C3 N1 -1.1(6) . . . . ?
C1 C2 C3 C4 176.2(4) . . . . ?
C5 N2 C4 C3 -72.5(4) . . . . ?
Pb1 N2 C4 C3 51.7(3) . . . . ?
N1 C3 C4 N2 -37.5(4) . . . . ?
C2 C3 C4 N2 145.1(3) . . . . ?
C4 N2 C5 C9 92.9(3) . . . . ?
Pb1 N2 C5 C9 -29.7(3) . . . . ?
C4 N2 C5 C6 -29.9(4) . . . . ?
Pb1 N2 C5 C6 -152.4(3) . . . . ?
N2 C5 C6 C7 163.0(3) . . . . ?
C9 C5 C6 C7 34.4(4) . . . . ?
C5 C6 C7 C8 -11.3(4) . . . . ?
C6 C7 C8 C9 -16.2(4) . . . . ?
C10 N3 C9 C5 176.5(3) . . . . ?
Pb1 N3 C9 C5 -56.0(3) . . . . ?
C10 N3 C9 C8 60.3(4) . . . . ?
Pb1 N3 C9 C8 -172.2(3) . . . . ?
N2 C5 C9 N3 59.9(4) . . . . ?
C6 C5 C9 N3 -169.0(3) . . . . ?
N2 C5 C9 C8 -175.4(3) . . . . ?
C6 C5 C9 C8 -44.4(3) . . . . ?
C7 C8 C9 N3 159.0(3) . . . . ?
C7 C8 C9 C5 37.4(4) . . . . ?
C9 N3 C10 C11 174.0(3) . . . . ?
Pb1 N3 C10 C11 47.8(3) . . . . ?
C15 N4 C11 C12 -0.8(5) . . . . ?
Pb1 N4 C11 C12 -167.6(3) . . . . ?
C15 N4 C11 C10 -178.7(3) . . . . ?
Pb1 N4 C11 C10 14.5(4) . . . . ?
N3 C10 C11 N4 -42.0(5) . . . . ?
N3 C10 C11 C12 140.1(3) . . . . ?
N4 C11 C12 C13 0.3(5) . . . . ?
C10 C11 C12 C13 178.1(3) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C11 N4 C15 C14 0.7(5) . . . . ?
Pb1 N4 C15 C14 167.3(2) . . . . ?
C11 N4 C15 C16 179.6(3) . . . . ?
Pb1 N4 C15 C16 -13.9(4) . . . . ?
C13 C14 C15 N4 -0.1(5) . . . . ?
C13 C14 C15 C16 -178.9(3) . . . . ?
C17 N5 C16 C15 71.6(3) . . . . ?
Pb1 N5 C16 C15 -51.2(3) . . . . ?
N4 C15 C16 N5 44.4(4) . . . . ?
C14 C15 C16 N5 -136.8(3) . . . . ?
C16 N5 C17 C21 -164.1(3) . . . . ?
Pb1 N5 C17 C21 -40.3(3) . . . . ?
C16 N5 C17 C18 76.3(3) . . . . ?
Pb1 N5 C17 C18 -160.0(2) . . . . ?
N5 C17 C18 C19 152.1(3) . . . . ?
C21 C17 C18 C19 27.7(3) . . . . ?
C17 C18 C19 C20 -3.8(4) . . . . ?
C18 C19 C20 C21 -21.4(4) . . . . ?
C22 N6 C21 C17 -172.5(2) . . . . ?
Pb1 N6 C21 C17 -51.5(3) . . . . ?
C22 N6 C21 C20 68.5(3) . . . . ?
Pb1 N6 C21 C20 -170.6(2) . . . . ?
N5 C17 C21 N6 65.2(3) . . . . ?
C18 C17 C21 N6 -168.2(2) . . . . ?
N5 C17 C21 C20 -168.2(3) . . . . ?
C18 C17 C21 C20 -41.6(3) . . . . ?
C19 C20 C21 N6 162.4(3) . . . . ?
C19 C20 C21 C17 39.0(3) . . . . ?
C21 N6 C22 C23 66.4(3) . . . . ?
Pb1 N6 C22 C23 -55.5(3) . . . . ?
C27 N7 C23 C24 1.1(5) . . . . ?
Pb1 N7 C23 C24 -179.2(2) . . . . ?
C27 N7 C23 C22 -178.5(3) . . . . ?
Pb1 N7 C23 C22 1.2(3) . . . . ?
N6 C22 C23 N7 37.5(4) . . . . ?
N6 C22 C23 C24 -142.1(3) . . . . ?
N7 C23 C24 C25 -0.3(5) . . . . ?
C22 C23 C24 C25 179.2(3) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C24 C25 C26 C27 1.1(5) . . . . ?
C23 N7 C27 C26 -0.8(5) . . . . ?
Pb1 N7 C27 C26 179.5(2) . . . . ?
C23 N7 C27 C28 -178.1(3) . . . . ?
Pb1 N7 C27 C28 2.2(4) . . . . ?
C25 C26 C27 N7 -0.3(5) . . . . ?
C25 C26 C27 C28 176.9(3) . . . . ?
C29 N8 C28 C27 169.0(3) . . . . ?
Pb1 N8 C28 C27 40.6(3) . . . . ?
N7 C27 C28 N8 -29.6(4) . . . . ?
C26 C27 C28 N8 153.0(3) . . . . ?
C28 N8 C29 C33 -176.7(3) . . . . ?
Pb1 N8 C29 C33 -47.9(3) . . . . ?
C28 N8 C29 C30 64.6(4) . . . . ?
Pb1 N8 C29 C30 -166.6(3) . . . . ?
N8 C29 C30 C31 151.7(4) . . . . ?
C33 C29 C30 C31 28.5(5) . . . . ?
C29 C30 C31 C32 -5.4(6) . . . . ?
C30 C31 C32 C33 -19.6(6) . . . . ?
C34 N9 C33 C29 84.8(4) . . . . ?
Pb1 N9 C33 C29 -40.7(4) . . . . ?
C34 N9 C33 C32 -37.3(5) . . . . ?
Pb1 N9 C33 C32 -162.8(3) . . . . ?
N8 C29 C33 N9 62.8(4) . . . . ?
C30 C29 C33 N9 -170.7(3) . . . . ?
N8 C29 C33 C32 -167.3(3) . . . . ?
C30 C29 C33 C32 -40.7(4) . . . . ?
C31 C32 C33 N9 165.2(4) . . . . ?
C31 C32 C33 C29 37.3(5) . . . . ?
C33 N9 C34 C35 -76.3(4) . . . . ?
Pb1 N9 C34 C35 49.3(3) . . . . ?
C3 N1 C35 C36 1.2(5) . . . . ?
C3 N1 C35 C34 -175.5(3) . . . . ?
N9 C34 C35 N1 -40.2(4) . . . . ?
N9 C34 C35 C36 143.0(3) . . . . ?
C2 C1 C36 C35 -0.4(6) . . . . ?
N1 C35 C36 C1 -0.9(6) . . . . ?
C34 C35 C36 C1 175.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O40 1.00 2.41 3.144(4) 130.0 .
N2 H2N O60 1.00 2.50 3.447(5) 158.6 .
N3 H3N N10 1.00 2.61 3.599(5) 170.0 .
N3 H3N O10 1.00 2.31 3.270(5) 160.9 .
N3 H3N O30 1.00 2.19 3.036(4) 141.5 .
N5 H5N O40 1.00 2.07 3.052(4) 167.9 3_655
N6 H6N O10 1.00 2.11 2.956(4) 141.0 .
N8 H8N N20 1.00 2.53 3.485(5) 160.2 3_655
N8 H8N O40 1.00 2.11 3.101(4) 168.4 3_655
N9 H9N N1S 1.00 2.31 3.288(8) 164.2 .
N9 H9N N10S 1.00 2.08 3.035(13) 158.8 .
C9 H9 N1 1.00 2.63 3.293(4) 123.8 .
C14 H14 N10 0.95 2.68 3.589(5) 159.3 3
C18 H18B O30 0.99 2.56 3.535(5) 170.0 3
C22 H22B O60 0.99 2.40 3.117(5) 128.4 .
C26 H26 O30 0.95 2.40 3.315(4) 161.2 1_655
C33 H33 O50 1.00 2.33 3.303(5) 163.7 3_655
C2S H2S1 O20 0.98 2.37 3.234(15) 146.2 3
C2S H2S2 O50 0.98 2.54 3.300(16) 134.1 2_565
C2S H2S3 N2S 0.98 2.48 3.23(2) 133.5 .
C4S H4S1 O10 0.98 2.54 3.383(13) 143.8 3
C4S H4S3 N10S 0.98 2.20 3.11(2) 154.2 4_466

_refine_diff_density_max         1.324
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.126

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_pbl6swab
_database_code_depnum_ccdc_archive 'CCDC 1405213'
_audit_update_record             
;
2015-07-31 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H51 N9 Pb, 2(N O3), 4(H2 O)'
_chemical_formula_sum            'C36 H59 N11 O10 Pb'
_chemical_formula_weight         1013.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.389(3)
_cell_length_b                   15.220(3)
_cell_length_c                   22.064(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4160.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28311
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      28.83

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    4.124
_shelx_estimated_absorpt_T_min   0.508
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;
Xcalibur R kappa-geometry diffractometer with a Ruby 
CCD camera 
;
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52597
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.677
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8177
_reflns_number_gt                8011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND, Ver. 3.2 (K. Brandenburg, 2014)'
_computing_publication_material  ?

_refine_special_details          
;
C-bonded and N-bonded H atoms were included from geometry, and were 
refined using a riding model, with C-H = 0.95-1.00 A, N-H = 1.00 A, 
and with Uiso(H) = 1.2Ueq(C,N) for CH, CH2 and NH. Water H atoms were 
found in difference Fourier maps, and were refined isotropically with 
O-H and H...H distances restrained to 0.840(2) and 1.380(2) A, 
respectively, and with 1.5Ueq(O), and then they were constrained 
to ride on their parent atoms (AFIX 3 instruction in SHELXL-2013).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+3.1614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3471 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.000(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         8177
_refine_ls_number_parameters     523
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.30541(2) 0.36642(2) 0.31514(2) 0.01045(6) Uani 1 1 d . . . . .
N1 N 0.3564(4) 0.2298(3) 0.3950(2) 0.0141(10) Uani 1 1 d . . . . .
N2 N 0.3166(4) 0.1853(3) 0.2723(2) 0.0138(10) Uani 1 1 d . . . . .
H2N H 0.3399 0.1873 0.2290 0.017 Uiso 1 1 calc R U . . .
N3 N 0.1138(4) 0.2749(3) 0.3165(2) 0.0124(9) Uani 1 1 d . . . . .
H3N H 0.0799 0.2834 0.2758 0.015 Uiso 1 1 calc R U . . .
N4 N 0.1193(4) 0.4517(3) 0.3540(2) 0.0123(10) Uani 1 1 d . . . . .
N5 N 0.2867(4) 0.5466(3) 0.29911(18) 0.0121(10) Uani 1 1 d . . . . .
H5N H 0.3609 0.5722 0.3011 0.014 Uiso 1 1 calc R U . . .
N6 N 0.2576(4) 0.4146(3) 0.19860(18) 0.0114(10) Uani 1 1 d . . . . .
H6N H 0.1778 0.4098 0.1926 0.014 Uiso 1 1 calc R U . . .
N7 N 0.4606(4) 0.3573(3) 0.22735(19) 0.0132(10) Uani 1 1 d . . . . .
N8 N 0.5182(4) 0.4058(3) 0.3455(2) 0.0132(10) Uani 1 1 d . . . . .
H8N H 0.5289 0.4698 0.3374 0.016 Uiso 1 1 calc R U . . .
N9 N 0.3387(4) 0.4061(3) 0.4396(2) 0.0131(10) Uani 1 1 d . . . . .
H9N H 0.2891 0.4557 0.4501 0.016 Uiso 1 1 calc R U . . .
C1 C 0.4287(6) 0.1029(4) 0.4747(3) 0.0264(16) Uani 1 1 d . . . . .
H1 H 0.4526 0.0592 0.5023 0.032 Uiso 1 1 calc R U . . .
C2 C 0.4325(5) 0.0879(4) 0.4133(3) 0.0219(14) Uani 1 1 d . . . . .
H2 H 0.4599 0.0341 0.3979 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3953(5) 0.1530(4) 0.3744(3) 0.0169(13) Uani 1 1 d . . . . .
C4 C 0.4032(4) 0.1420(4) 0.3065(2) 0.0176(12) Uani 1 1 d . . . . .
H4A H 0.4734 0.1659 0.2928 0.021 Uiso 1 1 calc R U . . .
H4B H 0.4024 0.0785 0.2969 0.021 Uiso 1 1 calc R U . . .
C5 C 0.2078(5) 0.1446(3) 0.2736(2) 0.0144(12) Uani 1 1 d . . . . .
H5 H 0.1728 0.1584 0.2339 0.017 Uiso 1 1 calc R U . . .
C6 C 0.1998(6) 0.0450(3) 0.2821(3) 0.0198(12) Uani 1 1 d . . . . .
H6A H 0.2502 0.0247 0.3140 0.024 Uiso 1 1 calc R U . . .
H6B H 0.2164 0.0139 0.2439 0.024 Uiso 1 1 calc R U . . .
C7 C 0.0811(5) 0.0290(4) 0.3014(3) 0.0209(14) Uani 1 1 d . . . . .
H7A H 0.0402 0.0005 0.2682 0.025 Uiso 1 1 calc R U . . .
H7B H 0.0779 -0.0091 0.3377 0.025 Uiso 1 1 calc R U . . .
C8 C 0.0337(4) 0.1209(3) 0.3155(3) 0.0186(12) Uani 1 1 d . . . . .
H8A H -0.0123 0.1418 0.2818 0.022 Uiso 1 1 calc R U . . .
H8B H -0.0098 0.1196 0.3531 0.022 Uiso 1 1 calc R U . . .
C9 C 0.1329(4) 0.1801(3) 0.3232(3) 0.0126(12) Uani 1 1 d . . . . .
H9 H 0.1661 0.1687 0.3637 0.015 Uiso 1 1 calc R U . . .
C10 C 0.0370(5) 0.3074(4) 0.3608(3) 0.0146(12) Uani 1 1 d . . . . .
H10A H 0.0604 0.2890 0.4018 0.018 Uiso 1 1 calc R U . . .
H10B H -0.0345 0.2807 0.3529 0.018 Uiso 1 1 calc R U . . .
C11 C 0.0264(5) 0.4064(4) 0.3592(2) 0.0137(12) Uani 1 1 d . . . . .
C12 C -0.0726(5) 0.4472(4) 0.3653(2) 0.0153(12) Uani 1 1 d . . . . .
H12 H -0.1370 0.4134 0.3680 0.018 Uiso 1 1 calc R U . . .
C13 C -0.0767(5) 0.5384(4) 0.3674(2) 0.0175(13) Uani 1 1 d . . . . .
H13 H -0.1437 0.5680 0.3722 0.021 Uiso 1 1 calc R U . . .
C14 C 0.0183(5) 0.5853(4) 0.3623(3) 0.0171(13) Uani 1 1 d . . . . .
H14 H 0.0175 0.6476 0.3637 0.021 Uiso 1 1 calc R U . . .
C15 C 0.1149(5) 0.5405(4) 0.3551(2) 0.0133(12) Uani 1 1 d . . . . .
C16 C 0.2223(4) 0.5872(4) 0.3478(2) 0.0129(12) Uani 1 1 d . . . . .
H16A H 0.2094 0.6498 0.3381 0.016 Uiso 1 1 calc R U . . .
H16B H 0.2629 0.5843 0.3864 0.016 Uiso 1 1 calc R U . . .
C17 C 0.2428(5) 0.5661(3) 0.2387(2) 0.0100(11) Uani 1 1 d . . . . .
H17 H 0.1629 0.5566 0.2401 0.012 Uiso 1 1 calc R U . . .
C18 C 0.2637(5) 0.6589(3) 0.2145(2) 0.0138(12) Uani 1 1 d . . . . .
H18A H 0.3335 0.6816 0.2298 0.017 Uiso 1 1 calc R U . . .
H18B H 0.2056 0.6994 0.2274 0.017 Uiso 1 1 calc R U . . .
C19 C 0.2662(5) 0.6506(4) 0.1447(3) 0.0201(14) Uani 1 1 d . . . . .
H19A H 0.2060 0.6841 0.1263 0.024 Uiso 1 1 calc R U . . .
H19B H 0.3351 0.6733 0.1284 0.024 Uiso 1 1 calc R U . . .
C20 C 0.2544(5) 0.5517(4) 0.1309(3) 0.0160(13) Uani 1 1 d . . . . .
H20A H 0.1788 0.5368 0.1208 0.019 Uiso 1 1 calc R U . . .
H20B H 0.3015 0.5342 0.0967 0.019 Uiso 1 1 calc R U . . .
C21 C 0.2896(4) 0.5066(3) 0.1897(2) 0.0107(10) Uani 1 1 d . . . . .
H21 H 0.3701 0.5098 0.1923 0.013 Uiso 1 1 calc R U . . .
C22 C 0.3110(5) 0.3544(3) 0.1564(2) 0.0143(11) Uani 1 1 d . . . . .
H22A H 0.2986 0.3745 0.1143 0.017 Uiso 1 1 calc R U . . .
H22B H 0.2794 0.2949 0.1606 0.017 Uiso 1 1 calc R U . . .
C23 C 0.4320(5) 0.3504(3) 0.1689(2) 0.0124(12) Uani 1 1 d . . . . .
C24 C 0.5055(5) 0.3417(4) 0.1225(3) 0.0165(13) Uani 1 1 d . . . . .
H24 H 0.4825 0.3377 0.0816 0.020 Uiso 1 1 calc R U . . .
C25 C 0.6141(5) 0.3391(4) 0.1373(3) 0.0182(13) Uani 1 1 d . . . . .
H25 H 0.6664 0.3322 0.1062 0.022 Uiso 1 1 calc R U . . .
C26 C 0.6470(5) 0.3465(3) 0.1968(2) 0.0156(13) Uani 1 1 d . . . . .
H26 H 0.7213 0.3461 0.2075 0.019 Uiso 1 1 calc R U . . .
C27 C 0.5659(5) 0.3547(4) 0.2411(2) 0.0129(12) Uani 1 1 d . . . . .
C28 C 0.5957(4) 0.3581(4) 0.3078(2) 0.0176(11) Uani 1 1 d . . . . .
H28A H 0.6022 0.2972 0.3232 0.021 Uiso 1 1 calc R U . . .
H28B H 0.6673 0.3863 0.3119 0.021 Uiso 1 1 calc R U . . .
C29 C 0.5361(5) 0.3923(4) 0.4104(2) 0.0128(12) Uani 1 1 d . . . . .
H29 H 0.5323 0.3278 0.4187 0.015 Uiso 1 1 calc R U . . .
C30 C 0.6439(5) 0.4271(4) 0.4368(3) 0.0187(13) Uani 1 1 d . . . . .
H30A H 0.6995 0.3804 0.4364 0.022 Uiso 1 1 calc R U . . .
H30B H 0.6705 0.4776 0.4128 0.022 Uiso 1 1 calc R U . . .
C31 C 0.6188(5) 0.4558(5) 0.5026(3) 0.0268(16) Uani 1 1 d . . . . .
H31A H 0.6646 0.4233 0.5317 0.032 Uiso 1 1 calc R U . . .
H31B H 0.6318 0.5195 0.5078 0.032 Uiso 1 1 calc R U . . .
C32 C 0.4987(5) 0.4339(4) 0.5126(3) 0.0221(14) Uani 1 1 d . . . . .
H32A H 0.4901 0.3747 0.5305 0.027 Uiso 1 1 calc R U . . .
H32B H 0.4642 0.4776 0.5396 0.027 Uiso 1 1 calc R U . . .
C33 C 0.4504(5) 0.4376(3) 0.4493(2) 0.0126(12) Uani 1 1 d . . . . .
H33 H 0.4510 0.5009 0.4372 0.015 Uiso 1 1 calc R U . . .
C34 C 0.3050(6) 0.3301(3) 0.4754(2) 0.0159(11) Uani 1 1 d . . . . .
H34A H 0.2253 0.3255 0.4738 0.019 Uiso 1 1 calc R U . . .
H34B H 0.3256 0.3401 0.5182 0.019 Uiso 1 1 calc R U . . .
C35 C 0.3531(5) 0.2444(4) 0.4547(3) 0.0163(12) Uani 1 1 d . . . . .
C36 C 0.3901(5) 0.1818(4) 0.4959(3) 0.0209(14) Uani 1 1 d . . . . .
H36 H 0.3887 0.1936 0.5381 0.025 Uiso 1 1 calc R U . . .
N10 N -0.0497(4) 0.3146(3) 0.1847(3) 0.0185(10) Uani 1 1 d . . . . .
O10 O 0.0512(3) 0.3131(3) 0.1732(2) 0.0271(11) Uani 1 1 d . . . . .
O20 O -0.1154(4) 0.3092(3) 0.1418(2) 0.0265(12) Uani 1 1 d . . . . .
O30 O -0.0810(4) 0.3200(3) 0.23773(19) 0.0240(10) Uani 1 1 d . . . . .
N20 N 0.4340(4) 0.1319(4) 0.1298(2) 0.0242(11) Uani 1 1 d . . . . .
O40 O 0.4831(4) 0.1077(3) 0.1754(2) 0.0278(10) Uani 1 1 d . . . . .
O50 O 0.4789(4) 0.1417(3) 0.0808(2) 0.0386(12) Uani 1 1 d . . . . .
O60 O 0.3314(4) 0.1431(3) 0.1351(2) 0.0317(11) Uani 1 1 d . . . . .
O1W O 0.2333(4) 0.5664(3) 0.49838(19) 0.0303(12) Uani 1 1 d D . . . .
H1W H 0.1780 0.5910 0.4843 0.045 Uiso 1 1 d DR U . . .
H2W H 0.2790 0.6042 0.5090 0.045 Uiso 1 1 d DR U . . .
O2W O 0.1132(4) 0.7229(3) 0.4730(2) 0.0390(13) Uani 1 1 d D . . . .
H3W H 0.1581 0.7525 0.4930 0.058 Uiso 1 1 d DR U . . .
H4W H 0.0930 0.7509 0.4423 0.058 Uiso 1 1 d DR U . . .
O3W O 0.4085(5) 0.6704(4) 0.5446(2) 0.0512(16) Uani 1 1 d D . . . .
H5W H 0.4185 0.6687 0.5822 0.077 Uiso 1 1 d DR U . . .
H6W H 0.4664 0.6819 0.5265 0.077 Uiso 1 1 d DR U . . .
O4W O 0.2706(4) 0.8199(3) 0.5247(2) 0.0447(14) Uani 1 1 d D . . . .
H7W H 0.2385 0.8290 0.5576 0.067 Uiso 1 1 d DR U . . .
H8W H 0.3157 0.8599 0.5179 0.067 Uiso 1 1 d DR U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 N7 2.733(4) . ?
Pb1 N6 2.739(4) . ?
Pb1 N3 2.753(4) . ?
Pb1 N5 2.775(4) . ?
Pb1 N4 2.782(5) . ?
Pb1 N8 2.785(5) . ?
Pb1 N1 2.798(5) . ?
Pb1 N9 2.841(4) . ?
Pb1 N2 2.918(4) . ?
N1 C35 1.337(7) . ?
N1 C3 1.344(7) . ?
N2 C4 1.467(7) . ?
N2 C5 1.484(7) . ?
N2 H2N 1.0000 . ?
N3 C10 1.451(7) . ?
N3 C9 1.468(6) . ?
N3 H3N 1.0000 . ?
N4 C11 1.346(7) . ?
N4 C15 1.353(7) . ?
N5 C17 1.469(7) . ?
N5 C16 1.473(7) . ?
N5 H5N 1.0000 . ?
N6 C22 1.464(7) . ?
N6 C21 1.469(6) . ?
N6 H6N 1.0000 . ?
N7 C27 1.339(7) . ?
N7 C23 1.342(7) . ?
N8 C29 1.463(7) . ?
N8 C28 1.464(7) . ?
N8 H8N 1.0000 . ?
N9 C34 1.462(7) . ?
N9 C33 1.481(7) . ?
N9 H9N 1.0000 . ?
C1 C36 1.374(9) . ?
C1 C2 1.375(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.511(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.530(7) . ?
C5 C9 1.533(8) . ?
C5 H5 1.0000 . ?
C6 C7 1.550(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.549(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.533(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C10 C11 1.513(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.382(8) . ?
C12 C13 1.390(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.517(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.526(7) . ?
C17 C18 1.532(7) . ?
C17 H17 1.0000 . ?
C18 C19 1.546(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.543(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.530(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 1.0000 . ?
C22 C23 1.526(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.376(8) . ?
C24 C25 1.384(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.407(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.518(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C33 1.529(8) . ?
C29 C30 1.551(8) . ?
C29 H29 1.0000 . ?
C30 C31 1.547(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.541(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.520(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 1.0000 . ?
C34 C35 1.506(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.393(8) . ?
C36 H36 0.9500 . ?
N10 O30 1.235(7) . ?
N10 O20 1.251(7) . ?
N10 O10 1.275(6) . ?
N20 O50 1.226(6) . ?
N20 O40 1.233(6) . ?
N20 O60 1.288(6) . ?
O1W H1W 0.8399 . ?
O1W H2W 0.8403 . ?
O2W H3W 0.8403 . ?
O2W H4W 0.8403 . ?
O3W H5W 0.8399 . ?
O3W H6W 0.8402 . ?
O4W H7W 0.8404 . ?
O4W H8W 0.8400 . ?

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
N7 Pb1 N6 60.03(13) . . ?
N7 Pb1 N3 126.06(14) . . ?
N6 Pb1 N3 87.64(14) . . ?
N7 Pb1 N5 91.07(14) . . ?
N6 Pb1 N5 66.29(12) . . ?
N3 Pb1 N5 115.44(13) . . ?
N7 Pb1 N4 145.64(14) . . ?
N6 Pb1 N4 89.15(13) . . ?
N3 Pb1 N4 61.17(13) . . ?
N5 Pb1 N4 60.59(14) . . ?
N7 Pb1 N8 61.03(13) . . ?
N6 Pb1 N8 111.93(13) . . ?
N3 Pb1 N8 157.29(14) . . ?
N5 Pb1 N8 84.10(14) . . ?
N4 Pb1 N8 127.60(15) . . ?
N7 Pb1 N1 104.46(14) . . ?
N6 Pb1 N1 147.03(13) . . ?
N3 Pb1 N1 79.15(14) . . ?
N5 Pb1 N1 146.48(13) . . ?
N4 Pb1 N1 109.87(14) . . ?
N8 Pb1 N1 78.14(14) . . ?
N7 Pb1 N9 126.42(13) . . ?
N6 Pb1 N9 151.85(13) . . ?
N3 Pb1 N9 102.85(14) . . ?
N5 Pb1 N9 85.69(13) . . ?
N4 Pb1 N9 73.93(13) . . ?
N8 Pb1 N9 65.44(13) . . ?
N1 Pb1 N9 61.12(14) . . ?
N7 Pb1 N2 71.89(14) . . ?
N6 Pb1 N2 87.66(12) . . ?
N3 Pb1 N2 64.29(13) . . ?
N5 Pb1 N2 153.72(12) . . ?
N4 Pb1 N2 125.45(14) . . ?
N8 Pb1 N2 103.66(15) . . ?
N1 Pb1 N2 59.39(13) . . ?
N9 Pb1 N2 120.46(13) . . ?
C35 N1 C3 119.3(5) . . ?
C35 N1 Pb1 119.3(4) . . ?
C3 N1 Pb1 121.0(4) . . ?
C4 N2 C5 117.8(4) . . ?
C4 N2 Pb1 107.0(3) . . ?
C5 N2 Pb1 110.2(3) . . ?
C4 N2 H2N 107.1 . . ?
C5 N2 H2N 107.1 . . ?
Pb1 N2 H2N 107.1 . . ?
C10 N3 C9 111.9(4) . . ?
C10 N3 Pb1 113.6(3) . . ?
C9 N3 Pb1 111.1(3) . . ?
C10 N3 H3N 106.6 . . ?
C9 N3 H3N 106.6 . . ?
Pb1 N3 H3N 106.6 . . ?
C11 N4 C15 118.4(5) . . ?
C11 N4 Pb1 119.7(4) . . ?
C15 N4 Pb1 120.3(4) . . ?
C17 N5 C16 112.0(4) . . ?
C17 N5 Pb1 110.3(3) . . ?
C16 N5 Pb1 111.5(3) . . ?
C17 N5 H5N 107.6 . . ?
C16 N5 H5N 107.6 . . ?
Pb1 N5 H5N 107.6 . . ?
C22 N6 C21 112.9(4) . . ?
C22 N6 Pb1 109.4(3) . . ?
C21 N6 Pb1 108.8(3) . . ?
C22 N6 H6N 108.5 . . ?
C21 N6 H6N 108.5 . . ?
Pb1 N6 H6N 108.5 . . ?
C27 N7 C23 118.2(5) . . ?
C27 N7 Pb1 121.7(3) . . ?
C23 N7 Pb1 120.0(4) . . ?
C29 N8 C28 112.8(4) . . ?
C29 N8 Pb1 110.4(3) . . ?
C28 N8 Pb1 112.2(3) . . ?
C29 N8 H8N 107.0 . . ?
C28 N8 H8N 107.0 . . ?
Pb1 N8 H8N 107.0 . . ?
C34 N9 C33 116.3(5) . . ?
C34 N9 Pb1 108.3(3) . . ?
C33 N9 Pb1 110.2(3) . . ?
C34 N9 H9N 107.2 . . ?
C33 N9 H9N 107.2 . . ?
Pb1 N9 H9N 107.2 . . ?
C36 C1 C2 119.5(6) . . ?
C36 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C1 C2 C3 118.6(6) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
N1 C3 C2 122.0(5) . . ?
N1 C3 C4 117.0(5) . . ?
C2 C3 C4 120.9(5) . . ?
N2 C4 C3 114.4(5) . . ?
N2 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
N2 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N2 C5 C6 118.3(5) . . ?
N2 C5 C9 114.6(4) . . ?
C6 C5 C9 102.9(5) . . ?
N2 C5 H5 106.8 . . ?
C6 C5 H5 106.8 . . ?
C9 C5 H5 106.8 . . ?
C5 C6 C7 104.5(5) . . ?
C5 C6 H6A 110.8 . . ?
C7 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
C7 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C8 C7 C6 105.8(4) . . ?
C8 C7 H7A 110.6 . . ?
C6 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
C6 C7 H7B 110.6 . . ?
H7A C7 H7B 108.7 . . ?
C9 C8 C7 104.5(4) . . ?
C9 C8 H8A 110.9 . . ?
C7 C8 H8A 110.9 . . ?
C9 C8 H8B 110.9 . . ?
C7 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
N3 C9 C8 115.9(4) . . ?
N3 C9 C5 111.8(4) . . ?
C8 C9 C5 101.5(4) . . ?
N3 C9 H9 109.1 . . ?
C8 C9 H9 109.1 . . ?
C5 C9 H9 109.1 . . ?
N3 C10 C11 112.4(5) . . ?
N3 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N3 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N4 C11 C12 122.5(5) . . ?
N4 C11 C10 116.0(5) . . ?
C12 C11 C10 121.5(5) . . ?
C11 C12 C13 119.0(6) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 118.8(6) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N4 C15 C14 121.8(6) . . ?
N4 C15 C16 115.5(5) . . ?
C14 C15 C16 122.6(5) . . ?
N5 C16 C15 110.9(4) . . ?
N5 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
N5 C17 C21 112.5(4) . . ?
N5 C17 C18 116.1(4) . . ?
C21 C17 C18 103.6(4) . . ?
N5 C17 H17 108.1 . . ?
C21 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
C17 C18 C19 106.0(4) . . ?
C17 C18 H18A 110.5 . . ?
C19 C18 H18A 110.5 . . ?
C17 C18 H18B 110.5 . . ?
C19 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
C20 C19 C18 105.9(4) . . ?
C20 C19 H19A 110.6 . . ?
C18 C19 H19A 110.6 . . ?
C20 C19 H19B 110.6 . . ?
C18 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
C21 C20 C19 104.1(4) . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 109.0 . . ?
N6 C21 C17 111.6(4) . . ?
N6 C21 C20 117.7(4) . . ?
C17 C21 C20 103.1(4) . . ?
N6 C21 H21 108.0 . . ?
C17 C21 H21 108.0 . . ?
C20 C21 H21 108.0 . . ?
N6 C22 C23 110.7(4) . . ?
N6 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N7 C23 C24 123.2(5) . . ?
N7 C23 C22 115.5(5) . . ?
C24 C23 C22 121.3(5) . . ?
C23 C24 C25 118.1(5) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C26 C25 C24 120.6(6) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 117.2(6) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 H26 121.4 . . ?
N7 C27 C26 122.7(5) . . ?
N7 C27 C28 117.1(5) . . ?
C26 C27 C28 120.1(5) . . ?
N8 C28 C27 114.1(4) . . ?
N8 C28 H28A 108.7 . . ?
C27 C28 H28A 108.7 . . ?
N8 C28 H28B 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
N8 C29 C33 112.4(5) . . ?
N8 C29 C30 116.8(5) . . ?
C33 C29 C30 103.5(4) . . ?
N8 C29 H29 107.9 . . ?
C33 C29 H29 107.9 . . ?
C30 C29 H29 107.9 . . ?
C31 C30 C29 106.0(5) . . ?
C31 C30 H30A 110.5 . . ?
C29 C30 H30A 110.5 . . ?
C31 C30 H30B 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C32 C31 C30 105.5(5) . . ?
C32 C31 H31A 110.6 . . ?
C30 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
C30 C31 H31B 110.6 . . ?
H31A C31 H31B 108.8 . . ?
C33 C32 C31 103.9(5) . . ?
C33 C32 H32A 111.0 . . ?
C31 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
C31 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
N9 C33 C32 119.3(5) . . ?
N9 C33 C29 114.9(4) . . ?
C32 C33 C29 103.1(5) . . ?
N9 C33 H33 106.2 . . ?
C32 C33 H33 106.2 . . ?
C29 C33 H33 106.2 . . ?
N9 C34 C35 114.1(5) . . ?
N9 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
N9 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
N1 C35 C36 121.2(6) . . ?
N1 C35 C34 117.1(5) . . ?
C36 C35 C34 121.7(5) . . ?
C1 C36 C35 119.4(6) . . ?
C1 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
O30 N10 O20 121.1(5) . . ?
O30 N10 O10 119.8(5) . . ?
O20 N10 O10 119.0(6) . . ?
O50 N20 O40 122.2(5) . . ?
O50 N20 O60 120.8(5) . . ?
O40 N20 O60 116.9(5) . . ?
H1W O1W H2W 110.4 . . ?
H3W O2W H4W 110.4 . . ?
H5W O3W H6W 110.4 . . ?
H7W O4W H8W 110.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C36 C1 C2 C3 -0.9(10) . . . . ?
C35 N1 C3 C2 0.0(9) . . . . ?
Pb1 N1 C3 C2 172.7(4) . . . . ?
C35 N1 C3 C4 -176.6(5) . . . . ?
Pb1 N1 C3 C4 -3.9(7) . . . . ?
C1 C2 C3 N1 0.2(10) . . . . ?
C1 C2 C3 C4 176.6(6) . . . . ?
C5 N2 C4 C3 -73.8(6) . . . . ?
Pb1 N2 C4 C3 50.9(5) . . . . ?
N1 C3 C4 N2 -34.8(7) . . . . ?
C2 C3 C4 N2 148.6(6) . . . . ?
C4 N2 C5 C6 -28.9(7) . . . . ?
Pb1 N2 C5 C6 -152.0(4) . . . . ?
C4 N2 C5 C9 92.8(5) . . . . ?
Pb1 N2 C5 C9 -30.3(5) . . . . ?
N2 C5 C6 C7 162.8(4) . . . . ?
C9 C5 C6 C7 35.3(6) . . . . ?
C5 C6 C7 C8 -11.2(6) . . . . ?
C6 C7 C8 C9 -17.1(6) . . . . ?
C10 N3 C9 C8 60.3(6) . . . . ?
Pb1 N3 C9 C8 -171.6(4) . . . . ?
C10 N3 C9 C5 176.0(5) . . . . ?
Pb1 N3 C9 C5 -56.0(5) . . . . ?
C7 C8 C9 N3 160.0(5) . . . . ?
C7 C8 C9 C5 38.6(6) . . . . ?
N2 C5 C9 N3 60.1(6) . . . . ?
C6 C5 C9 N3 -170.1(5) . . . . ?
N2 C5 C9 C8 -175.7(4) . . . . ?
C6 C5 C9 C8 -45.9(5) . . . . ?
C9 N3 C10 C11 173.3(5) . . . . ?
Pb1 N3 C10 C11 46.6(6) . . . . ?
C15 N4 C11 C12 0.4(8) . . . . ?
Pb1 N4 C11 C12 -165.6(4) . . . . ?
C15 N4 C11 C10 -177.1(5) . . . . ?
Pb1 N4 C11 C10 16.9(7) . . . . ?
N3 C10 C11 N4 -42.7(7) . . . . ?
N3 C10 C11 C12 139.7(5) . . . . ?
N4 C11 C12 C13 -1.4(8) . . . . ?
C10 C11 C12 C13 176.0(5) . . . . ?
C11 C12 C13 C14 1.1(8) . . . . ?
C12 C13 C14 C15 0.2(8) . . . . ?
C11 N4 C15 C14 0.9(8) . . . . ?
Pb1 N4 C15 C14 166.8(4) . . . . ?
C11 N4 C15 C16 -178.9(5) . . . . ?
Pb1 N4 C15 C16 -13.0(6) . . . . ?
C13 C14 C15 N4 -1.2(8) . . . . ?
C13 C14 C15 C16 178.6(5) . . . . ?
C17 N5 C16 C15 72.0(5) . . . . ?
Pb1 N5 C16 C15 -52.1(5) . . . . ?
N4 C15 C16 N5 43.9(6) . . . . ?
C14 C15 C16 N5 -135.9(5) . . . . ?
C16 N5 C17 C21 -165.2(4) . . . . ?
Pb1 N5 C17 C21 -40.4(5) . . . . ?
C16 N5 C17 C18 75.7(6) . . . . ?
Pb1 N5 C17 C18 -159.5(4) . . . . ?
N5 C17 C18 C19 151.5(5) . . . . ?
C21 C17 C18 C19 27.6(6) . . . . ?
C17 C18 C19 C20 -3.9(7) . . . . ?
C18 C19 C20 C21 -21.3(7) . . . . ?
C22 N6 C21 C17 -173.5(4) . . . . ?
Pb1 N6 C21 C17 -51.8(5) . . . . ?
C22 N6 C21 C20 67.6(6) . . . . ?
Pb1 N6 C21 C20 -170.7(4) . . . . ?
N5 C17 C21 N6 65.6(6) . . . . ?
C18 C17 C21 N6 -168.3(4) . . . . ?
N5 C17 C21 C20 -167.2(5) . . . . ?
C18 C17 C21 C20 -41.0(5) . . . . ?
C19 C20 C21 N6 161.9(5) . . . . ?
C19 C20 C21 C17 38.6(6) . . . . ?
C21 N6 C22 C23 66.7(5) . . . . ?
Pb1 N6 C22 C23 -54.6(5) . . . . ?
C27 N7 C23 C24 -0.8(8) . . . . ?
Pb1 N7 C23 C24 -177.2(4) . . . . ?
C27 N7 C23 C22 -179.7(5) . . . . ?
Pb1 N7 C23 C22 4.0(6) . . . . ?
N6 C22 C23 N7 34.7(6) . . . . ?
N6 C22 C23 C24 -144.2(5) . . . . ?
N7 C23 C24 C25 0.8(8) . . . . ?
C22 C23 C24 C25 179.6(5) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
C24 C25 C26 C27 1.4(8) . . . . ?
C23 N7 C27 C26 1.1(8) . . . . ?
Pb1 N7 C27 C26 177.5(4) . . . . ?
C23 N7 C27 C28 -177.0(5) . . . . ?
Pb1 N7 C27 C28 -0.7(7) . . . . ?
C25 C26 C27 N7 -1.5(8) . . . . ?
C25 C26 C27 C28 176.7(5) . . . . ?
C29 N8 C28 C27 167.7(5) . . . . ?
Pb1 N8 C28 C27 42.3(5) . . . . ?
N7 C27 C28 N8 -28.9(7) . . . . ?
C26 C27 C28 N8 152.8(5) . . . . ?
C28 N8 C29 C33 -176.4(5) . . . . ?
Pb1 N8 C29 C33 -49.9(5) . . . . ?
C28 N8 C29 C30 64.3(6) . . . . ?
Pb1 N8 C29 C30 -169.3(4) . . . . ?
N8 C29 C30 C31 147.5(5) . . . . ?
C33 C29 C30 C31 23.5(6) . . . . ?
C29 C30 C31 C32 1.8(7) . . . . ?
C30 C31 C32 C33 -26.6(7) . . . . ?
C34 N9 C33 C32 -36.1(7) . . . . ?
Pb1 N9 C33 C32 -159.8(4) . . . . ?
C34 N9 C33 C29 87.0(6) . . . . ?
Pb1 N9 C33 C29 -36.6(5) . . . . ?
C31 C32 C33 N9 170.4(5) . . . . ?
C31 C32 C33 C29 41.6(6) . . . . ?
N8 C29 C33 N9 61.5(6) . . . . ?
C30 C29 C33 N9 -171.6(4) . . . . ?
N8 C29 C33 C32 -167.0(5) . . . . ?
C30 C29 C33 C32 -40.2(5) . . . . ?
C33 N9 C34 C35 -73.9(6) . . . . ?
Pb1 N9 C34 C35 50.8(6) . . . . ?
C3 N1 C35 C36 0.6(9) . . . . ?
Pb1 N1 C35 C36 -172.2(4) . . . . ?
C3 N1 C35 C34 -177.8(5) . . . . ?
Pb1 N1 C35 C34 9.3(7) . . . . ?
N9 C34 C35 N1 -42.7(8) . . . . ?
N9 C34 C35 C36 138.8(6) . . . . ?
C2 C1 C36 C35 1.5(10) . . . . ?
N1 C35 C36 C1 -1.4(9) . . . . ?
C34 C35 C36 C1 177.0(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N N20 1.00 2.62 3.558(7) 156.7 .
N2 H2N O40 1.00 2.45 3.197(6) 130.9 .
N2 H2N O60 1.00 2.18 3.100(6) 152.3 .
N3 H3N N10 1.00 2.62 3.595(7) 166.2 .
N3 H3N O10 1.00 2.34 3.307(7) 163.7 .
N3 H3N O30 1.00 2.23 3.052(7) 138.1 .
N5 H5N O40 1.00 2.07 3.052(6) 166.1 3_655
N6 H6N O10 1.00 2.19 3.040(6) 141.3 .
N8 H8N N20 1.00 2.61 3.535(8) 153.4 3_655
N8 H8N O40 1.00 2.12 3.108(7) 168.0 3_655
N9 H9N O1W 1.00 2.11 3.056(6) 157.1 .
C9 H9 N1 1.00 2.63 3.279(7) 122.9 .
C13 H13 O60 0.95 2.60 3.535(8) 169.7 3
C16 H16B O1W 0.99 2.51 3.341(7) 141.0 .
C18 H18B O30 0.99 2.52 3.500(7) 171.0 3
C21 H21 N7 1.00 2.69 3.216(7) 112.9 .
C22 H22B O60 0.99 2.46 3.260(7) 137.1 .
C26 H26 O20 0.95 2.55 3.236(8) 129.0 1_655
C26 H26 O30 0.95 2.57 3.513(8) 171.4 1_655
C29 H29 N1 1.00 2.69 3.345(7) 123.2 .
C33 H33 O50 1.00 2.35 3.296(7) 158.1 3_655
O1W H1W O2W 0.84 2.18 2.862(7) 138.9 .
O1W H2W O3W 0.84 2.05 2.873(8) 166.0 .
O2W H3W O4W 0.84 1.87 2.698(7) 170.0 .
O2W H4W O20 0.84 2.07 2.854(7) 154.2 3
O2W H4W O3W 0.84 2.60 3.037(8) 114.0 4_466
O3W H5W O10 0.84 2.06 2.891(7) 170.3 2_565
O3W H6W O50 0.84 2.54 3.129(7) 128.4 3_655
O3W H6W O2W 0.84 2.33 3.037(8) 142.8 4_566
O4W H7W O60 0.84 1.96 2.803(7) 176.4 2_565

_refine_diff_density_max         2.293
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.088

_shelxl_version_number           2013-4

