# 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_H2L
_database_code_depnum_ccdc_archive 'CCDC 1045797'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H51 N5 O'
_chemical_formula_weight         581.83

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.429(4)
_cell_length_b                   13.208(5)
_cell_length_c                   14.228(5)
_cell_angle_alpha                71.233(11)
_cell_angle_beta                 84.201(11)
_cell_angle_gamma                76.698(11)
_cell_volume                     1805.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21315
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      24.87

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9757
_exptl_absorpt_correction_T_max  0.9948
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21315
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         24.87
_reflns_number_total             6222
_reflns_number_gt                2582
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    sir92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0856P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6222
_refine_ls_number_parameters     401
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1863
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.2117
_refine_ls_wR_factor_gt          0.1610
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0279(7) 0.1163(5) 0.3574(4) 0.152(3) Uani 1 1 d . . .
H21A H 1.0856 0.1659 0.3489 0.228 Uiso 1 1 calc R . .
H21B H 1.0543 0.0529 0.4134 0.228 Uiso 1 1 calc R . .
H21C H 0.9391 0.1520 0.3685 0.228 Uiso 1 1 calc R . .
C2 C 1.0351(5) 0.0821(3) 0.2649(3) 0.0763(13) Uani 1 1 d . . .
H20 H 1.0042 0.1485 0.2101 0.092 Uiso 1 1 calc R . .
C3 C 1.1769(5) 0.0365(4) 0.2392(5) 0.137(2) Uani 1 1 d . . .
H22A H 1.2302 0.0880 0.2359 0.205 Uiso 1 1 calc R . .
H22B H 1.1809 0.0239 0.1760 0.205 Uiso 1 1 calc R . .
H22C H 1.2092 -0.0312 0.2893 0.205 Uiso 1 1 calc R . .
C4 C 0.9468(4) 0.0045(3) 0.2710(3) 0.0643(11) Uani 1 1 d . . .
C5 C 0.9537(5) -0.0898(3) 0.3517(3) 0.0806(13) Uani 1 1 d . . .
H18 H 1.0118 -0.1036 0.4019 0.097 Uiso 1 1 calc R . .
C6 C 0.8761(5) -0.1631(4) 0.3584(3) 0.0903(15) Uani 1 1 d . . .
H17 H 0.8822 -0.2260 0.4128 0.108 Uiso 1 1 calc R . .
C7 C 0.7887(5) -0.1436(4) 0.2844(4) 0.0860(14) Uani 1 1 d . . .
H16 H 0.7358 -0.1933 0.2902 0.103 Uiso 1 1 calc R . .
C8 C 0.7788(4) -0.0511(3) 0.2016(3) 0.0675(11) Uani 1 1 d . . .
C9 C 0.8581(4) 0.0226(3) 0.1966(3) 0.0560(10) Uani 1 1 d . . .
C10 C 0.6816(4) -0.0374(4) 0.1232(3) 0.0823(13) Uani 1 1 d . . .
H23 H 0.6803 0.0342 0.0734 0.099 Uiso 1 1 calc R . .
C11 C 0.5417(5) -0.0384(5) 0.1655(4) 0.143(2) Uani 1 1 d . . .
H24A H 0.5144 0.0176 0.1971 0.214 Uiso 1 1 calc R . .
H24B H 0.5391 -0.1084 0.2133 0.214 Uiso 1 1 calc R . .
H24C H 0.4834 -0.0249 0.1128 0.214 Uiso 1 1 calc R . .
C12 C 0.7260(5) -0.1250(4) 0.0695(4) 0.128(2) Uani 1 1 d . . .
H25A H 0.8127 -0.1213 0.0405 0.192 Uiso 1 1 calc R . .
H25B H 0.6655 -0.1119 0.0183 0.192 Uiso 1 1 calc R . .
H25C H 0.7275 -0.1962 0.1164 0.192 Uiso 1 1 calc R . .
C13 C 0.8743(3) 0.1252(3) 0.0276(3) 0.0609(10) Uani 1 1 d . . .
H13 H 0.8926 0.0584 0.0151 0.073 Uiso 1 1 calc R . .
C14 C 0.8762(3) 0.2208(3) -0.0553(3) 0.0558(10) Uani 1 1 d . . .
C15 C 0.8984(4) 0.2293(3) -0.1543(3) 0.0727(12) Uani 1 1 d . . .
H11 H 0.9120 0.1721 -0.1813 0.087 Uiso 1 1 calc R . .
C16 C 0.8971(4) 0.3385(4) -0.2071(3) 0.0790(13) Uani 1 1 d . . .
H10 H 0.9096 0.3671 -0.2754 0.095 Uiso 1 1 calc R . .
C17 C 0.8741(4) 0.3961(3) -0.1404(3) 0.0653(11) Uani 1 1 d . . .
C18 C 0.8792(5) 0.5121(3) -0.1535(3) 0.0863(14) Uani 1 1 d . . .
H8A H 0.9705 0.5177 -0.1549 0.104 Uiso 1 1 calc R . .
H8B H 0.8426 0.5580 -0.2170 0.104 Uiso 1 1 calc R . .
C19 C 0.8571(5) 0.6436(4) -0.0668(4) 0.1075(17) Uani 1 1 d . . .
H7A H 0.8088 0.6693 -0.0149 0.161 Uiso 1 1 calc R . .
H7B H 0.8467 0.7018 -0.1285 0.161 Uiso 1 1 calc R . .
H7C H 0.9488 0.6195 -0.0513 0.161 Uiso 1 1 calc R . .
C20 C 0.6660(4) 0.5842(3) -0.0891(3) 0.0749(12) Uani 1 1 d . . .
H6A H 0.6370 0.5266 -0.1043 0.090 Uiso 1 1 calc R . .
H6B H 0.6465 0.6501 -0.1452 0.090 Uiso 1 1 calc R . .
C21 C 0.5922(4) 0.6038(3) 0.0004(3) 0.0621(11) Uani 1 1 d . . .
C22 C 0.4948(4) 0.6869(3) 0.0135(3) 0.0783(13) Uani 1 1 d . . .
H4A H 0.4563 0.7489 -0.0361 0.094 Uiso 1 1 calc R . .
C23 C 0.4630(4) 0.6619(3) 0.1153(3) 0.0766(12) Uani 1 1 d . . .
H3 H 0.3995 0.7044 0.1454 0.092 Uiso 1 1 calc R . .
C24 C 0.5425(4) 0.5634(3) 0.1626(3) 0.0579(10) Uani 1 1 d . . .
C25 C 0.5476(4) 0.4998(3) 0.2650(3) 0.0601(10) Uani 1 1 d . . .
H1 H 0.4914 0.5282 0.3096 0.072 Uiso 1 1 calc R . .
C26 C 0.6224(4) 0.3520(3) 0.4046(3) 0.0562(10) Uani 1 1 d . . .
C27 C 0.6890(4) 0.3849(3) 0.4667(3) 0.0710(12) Uani 1 1 d . . .
C28 C 0.6859(4) 0.3281(4) 0.5671(3) 0.0865(14) Uani 1 1 d . . .
H30 H 0.7282 0.3487 0.6104 0.104 Uiso 1 1 calc R . .
C29 C 0.6232(5) 0.2430(4) 0.6049(4) 0.0922(15) Uani 1 1 d . . .
H29 H 0.6216 0.2074 0.6729 0.111 Uiso 1 1 calc R . .
C30 C 0.5628(5) 0.2105(4) 0.5422(4) 0.0979(16) Uani 1 1 d . . .
H28 H 0.5214 0.1516 0.5679 0.117 Uiso 1 1 calc R . .
C31 C 0.5619(4) 0.2641(3) 0.4403(3) 0.0747(12) Uani 1 1 d . . .
C32 C 0.7634(6) 0.4764(5) 0.4253(4) 0.1084(18) Uani 1 1 d . . .
H32 H 0.7276 0.5194 0.3599 0.130 Uiso 1 1 calc R . .
C33 C 0.7473(7) 0.5525(4) 0.4834(6) 0.178(3) Uani 1 1 d . . .
H33A H 0.7942 0.6095 0.4505 0.267 Uiso 1 1 calc R . .
H33B H 0.7816 0.5138 0.5483 0.267 Uiso 1 1 calc R . .
H33C H 0.6554 0.5841 0.4894 0.267 Uiso 1 1 calc R . .
C34 C 0.9054(7) 0.4296(7) 0.4080(7) 0.239(5) Uani 1 1 d . . .
H34A H 0.9520 0.4879 0.3808 0.358 Uiso 1 1 calc R . .
H34B H 0.9121 0.3886 0.3622 0.358 Uiso 1 1 calc R . .
H34C H 0.9431 0.3823 0.4698 0.358 Uiso 1 1 calc R . .
C35 C 0.5004(7) 0.2233(4) 0.3707(4) 0.1095(18) Uani 1 1 d . . .
H35 H 0.5039 0.2758 0.3041 0.131 Uiso 1 1 calc R . .
C36 C 0.3594(7) 0.2185(6) 0.3952(5) 0.171(3) Uani 1 1 d . . .
H36A H 0.3257 0.1948 0.3474 0.256 Uiso 1 1 calc R . .
H36B H 0.3097 0.2898 0.3939 0.256 Uiso 1 1 calc R . .
H36C H 0.3518 0.1679 0.4603 0.256 Uiso 1 1 calc R . .
C37 C 0.5804(8) 0.1140(7) 0.3650(7) 0.243(5) Uani 1 1 d . . .
H37A H 0.5414 0.0912 0.3190 0.364 Uiso 1 1 calc R . .
H37B H 0.5816 0.0606 0.4295 0.364 Uiso 1 1 calc R . .
H37C H 0.6690 0.1209 0.3430 0.364 Uiso 1 1 calc R . .
N1 N 0.8495(3) 0.1239(2) 0.1181(2) 0.0582(8) Uani 1 1 d . . .
N2 N 0.8605(3) 0.3243(3) -0.0487(2) 0.0609(9) Uani 1 1 d . . .
H1N2 H 0.844(3) 0.343(3) 0.006(3) 0.073 Uiso 1 1 d . . .
N3 N 0.8073(4) 0.5531(2) -0.0752(2) 0.0650(9) Uani 1 1 d . . .
N4 N 0.6212(3) 0.5302(3) 0.0908(2) 0.0599(9) Uani 1 1 d . . .
H1N4 H 0.682(4) 0.469(3) 0.102(3) 0.072 Uiso 1 1 d . . .
N5 N 0.6241(3) 0.4067(2) 0.2994(2) 0.0581(8) Uani 1 1 d . . .
O1 O 0.8031(3) 0.3248(2) 0.1619(2) 0.0822(9) Uani 1 1 d D . .
H1W H 0.802(5) 0.265(2) 0.157(3) 0.099 Uiso 1 1 d D . .
H2W H 0.757(4) 0.333(3) 0.212(2) 0.099 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.513(6) . ?
C1 H21A 0.9600 . ?
C1 H21B 0.9600 . ?
C1 H21C 0.9600 . ?
C2 C4 1.505(5) . ?
C2 C3 1.518(6) . ?
C2 H20 0.9800 . ?
C3 H22A 0.9600 . ?
C3 H22B 0.9600 . ?
C3 H22C 0.9600 . ?
C4 C5 1.389(5) . ?
C4 C9 1.404(5) . ?
C5 C6 1.373(6) . ?
C5 H18 0.9300 . ?
C6 C7 1.384(6) . ?
C6 H17 0.9300 . ?
C7 C8 1.390(5) . ?
C7 H16 0.9300 . ?
C8 C9 1.395(5) . ?
C8 C10 1.523(6) . ?
C9 N1 1.431(4) . ?
C10 C11 1.522(6) . ?
C10 C12 1.546(6) . ?
C10 H23 0.9800 . ?
C11 H24A 0.9600 . ?
C11 H24B 0.9600 . ?
C11 H24C 0.9600 . ?
C12 H25A 0.9600 . ?
C12 H25B 0.9600 . ?
C12 H25C 0.9600 . ?
C13 N1 1.282(4) . ?
C13 C14 1.426(5) . ?
C13 H13 0.9300 . ?
C14 N2 1.371(4) . ?
C14 C15 1.377(5) . ?
C15 C16 1.392(5) . ?
C15 H11 0.9300 . ?
C16 C17 1.368(5) . ?
C16 H10 0.9300 . ?
C17 N2 1.360(4) . ?
C17 C18 1.496(5) . ?
C18 N3 1.458(5) . ?
C18 H8A 0.9700 . ?
C18 H8B 0.9700 . ?
C19 N3 1.450(5) . ?
C19 H7A 0.9600 . ?
C19 H7B 0.9600 . ?
C19 H7C 0.9600 . ?
C20 N3 1.451(5) . ?
C20 C21 1.485(5) . ?
C20 H6A 0.9700 . ?
C20 H6B 0.9700 . ?
C21 N4 1.352(4) . ?
C21 C22 1.361(5) . ?
C22 C23 1.400(5) . ?
C22 H4A 0.9300 . ?
C23 C24 1.373(5) . ?
C23 H3 0.9300 . ?
C24 N4 1.365(4) . ?
C24 C25 1.427(5) . ?
C25 N5 1.276(4) . ?
C25 H1 0.9300 . ?
C26 C31 1.377(5) . ?
C26 C27 1.401(5) . ?
C26 N5 1.437(4) . ?
C27 C28 1.386(5) . ?
C27 C32 1.513(6) . ?
C28 C29 1.364(6) . ?
C28 H30 0.9300 . ?
C29 C30 1.364(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(5) . ?
C30 H28 0.9300 . ?
C31 C35 1.522(6) . ?
C32 C33 1.466(7) . ?
C32 C34 1.497(8) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.487(7) . ?
C35 C37 1.514(8) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
N2 H1N2 0.88(3) . ?
N4 H1N4 0.89(3) . ?
O1 H1W 0.821(18) . ?
O1 H2W 0.838(18) . ?

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
C2 C1 H21A 109.5 . . ?
C2 C1 H21B 109.5 . . ?
H21A C1 H21B 109.5 . . ?
C2 C1 H21C 109.5 . . ?
H21A C1 H21C 109.5 . . ?
H21B C1 H21C 109.5 . . ?
C4 C2 C1 113.3(4) . . ?
C4 C2 C3 111.7(4) . . ?
C1 C2 C3 110.6(4) . . ?
C4 C2 H20 106.9 . . ?
C1 C2 H20 106.9 . . ?
C3 C2 H20 106.9 . . ?
C2 C3 H22A 109.5 . . ?
C2 C3 H22B 109.5 . . ?
H22A C3 H22B 109.5 . . ?
C2 C3 H22C 109.5 . . ?
H22A C3 H22C 109.5 . . ?
H22B C3 H22C 109.5 . . ?
C5 C4 C9 117.9(4) . . ?
C5 C4 C2 119.8(4) . . ?
C9 C4 C2 122.3(4) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H18 119.4 . . ?
C4 C5 H18 119.4 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H17 119.9 . . ?
C7 C6 H17 119.9 . . ?
C6 C7 C8 121.1(4) . . ?
C6 C7 H16 119.4 . . ?
C8 C7 H16 119.4 . . ?
C7 C8 C9 117.8(4) . . ?
C7 C8 C10 117.4(4) . . ?
C9 C8 C10 124.8(4) . . ?
C8 C9 C4 122.0(4) . . ?
C8 C9 N1 122.4(4) . . ?
C4 C9 N1 115.6(3) . . ?
C11 C10 C8 112.6(4) . . ?
C11 C10 C12 110.2(4) . . ?
C8 C10 C12 111.4(4) . . ?
C11 C10 H23 107.5 . . ?
C8 C10 H23 107.5 . . ?
C12 C10 H23 107.5 . . ?
C10 C11 H24A 109.5 . . ?
C10 C11 H24B 109.5 . . ?
H24A C11 H24B 109.5 . . ?
C10 C11 H24C 109.5 . . ?
H24A C11 H24C 109.5 . . ?
H24B C11 H24C 109.5 . . ?
C10 C12 H25A 109.5 . . ?
C10 C12 H25B 109.5 . . ?
H25A C12 H25B 109.5 . . ?
C10 C12 H25C 109.5 . . ?
H25A C12 H25C 109.5 . . ?
H25B C12 H25C 109.5 . . ?
N1 C13 C14 125.4(3) . . ?
N1 C13 H13 117.3 . . ?
C14 C13 H13 117.3 . . ?
N2 C14 C15 106.6(3) . . ?
N2 C14 C13 124.6(3) . . ?
C15 C14 C13 128.8(4) . . ?
C14 C15 C16 108.1(4) . . ?
C14 C15 H11 125.9 . . ?
C16 C15 H11 125.9 . . ?
C17 C16 C15 107.7(4) . . ?
C17 C16 H10 126.1 . . ?
C15 C16 H10 126.1 . . ?
N2 C17 C16 107.6(3) . . ?
N2 C17 C18 121.3(4) . . ?
C16 C17 C18 130.6(4) . . ?
N3 C18 C17 113.2(3) . . ?
N3 C18 H8A 108.9 . . ?
C17 C18 H8A 108.9 . . ?
N3 C18 H8B 108.9 . . ?
C17 C18 H8B 108.9 . . ?
H8A C18 H8B 107.7 . . ?
N3 C19 H7A 109.5 . . ?
N3 C19 H7B 109.5 . . ?
H7A C19 H7B 109.5 . . ?
N3 C19 H7C 109.5 . . ?
H7A C19 H7C 109.5 . . ?
H7B C19 H7C 109.5 . . ?
N3 C20 C21 111.9(3) . . ?
N3 C20 H6A 109.2 . . ?
C21 C20 H6A 109.2 . . ?
N3 C20 H6B 109.2 . . ?
C21 C20 H6B 109.2 . . ?
H6A C20 H6B 107.9 . . ?
N4 C21 C22 107.7(4) . . ?
N4 C21 C20 119.6(4) . . ?
C22 C21 C20 132.6(4) . . ?
C21 C22 C23 107.5(4) . . ?
C21 C22 H4A 126.2 . . ?
C23 C22 H4A 126.2 . . ?
C24 C23 C22 107.8(4) . . ?
C24 C23 H3 126.1 . . ?
C22 C23 H3 126.1 . . ?
N4 C24 C23 106.6(4) . . ?
N4 C24 C25 122.7(4) . . ?
C23 C24 C25 130.6(4) . . ?
N5 C25 C24 124.5(4) . . ?
N5 C25 H1 117.8 . . ?
C24 C25 H1 117.8 . . ?
C31 C26 C27 122.0(4) . . ?
C31 C26 N5 118.6(4) . . ?
C27 C26 N5 119.3(3) . . ?
C28 C27 C26 116.8(4) . . ?
C28 C27 C32 121.8(4) . . ?
C26 C27 C32 121.4(4) . . ?
C29 C28 C27 122.4(4) . . ?
C29 C28 H30 118.8 . . ?
C27 C28 H30 118.8 . . ?
C28 C29 C30 119.5(5) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 121.2(4) . . ?
C29 C30 H28 119.4 . . ?
C31 C30 H28 119.4 . . ?
C26 C31 C30 118.1(4) . . ?
C26 C31 C35 121.2(4) . . ?
C30 C31 C35 120.6(4) . . ?
C33 C32 C34 112.1(5) . . ?
C33 C32 C27 115.0(5) . . ?
C34 C32 C27 109.7(5) . . ?
C33 C32 H32 106.5 . . ?
C34 C32 H32 106.5 . . ?
C27 C32 H32 106.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 111.0(5) . . ?
C36 C35 C31 113.6(5) . . ?
C37 C35 C31 111.0(5) . . ?
C36 C35 H35 106.9 . . ?
C37 C35 H35 106.9 . . ?
C31 C35 H35 106.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 N1 C9 120.8(3) . . ?
C17 N2 C14 110.0(3) . . ?
C17 N2 H1N2 124(2) . . ?
C14 N2 H1N2 126(2) . . ?
C19 N3 C20 110.7(3) . . ?
C19 N3 C18 110.7(3) . . ?
C20 N3 C18 112.6(3) . . ?
C21 N4 C24 110.3(3) . . ?
C21 N4 H1N4 125(2) . . ?
C24 N4 H1N4 124(2) . . ?
C25 N5 C26 119.1(3) . . ?
H1W O1 H2W 109(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
C1 C2 C4 C5 -52.3(6) . . . . ?
C3 C2 C4 C5 73.5(5) . . . . ?
C1 C2 C4 C9 128.9(4) . . . . ?
C3 C2 C4 C9 -105.3(5) . . . . ?
C9 C4 C5 C6 0.0(6) . . . . ?
C2 C4 C5 C6 -178.8(4) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C5 C6 C7 C8 0.9(7) . . . . ?
C6 C7 C8 C9 -1.2(6) . . . . ?
C6 C7 C8 C10 179.1(4) . . . . ?
C7 C8 C9 C4 1.0(6) . . . . ?
C10 C8 C9 C4 -179.3(4) . . . . ?
C7 C8 C9 N1 -175.7(3) . . . . ?
C10 C8 C9 N1 4.0(6) . . . . ?
C5 C4 C9 C8 -0.4(5) . . . . ?
C2 C4 C9 C8 178.4(4) . . . . ?
C5 C4 C9 N1 176.6(3) . . . . ?
C2 C4 C9 N1 -4.7(5) . . . . ?
C7 C8 C10 C11 56.8(5) . . . . ?
C9 C8 C10 C11 -122.9(5) . . . . ?
C7 C8 C10 C12 -67.7(5) . . . . ?
C9 C8 C10 C12 112.6(5) . . . . ?
N1 C13 C14 N2 4.7(6) . . . . ?
N1 C13 C14 C15 -178.1(4) . . . . ?
N2 C14 C15 C16 0.5(4) . . . . ?
C13 C14 C15 C16 -177.0(4) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 N2 -0.4(5) . . . . ?
C15 C16 C17 C18 171.3(4) . . . . ?
N2 C17 C18 N3 -28.4(6) . . . . ?
C16 C17 C18 N3 160.8(4) . . . . ?
N3 C20 C21 N4 -47.6(5) . . . . ?
N3 C20 C21 C22 131.4(5) . . . . ?
N4 C21 C22 C23 -0.6(5) . . . . ?
C20 C21 C22 C23 -179.6(4) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 N4 0.4(4) . . . . ?
C22 C23 C24 C25 -177.8(4) . . . . ?
N4 C24 C25 N5 -0.5(6) . . . . ?
C23 C24 C25 N5 177.5(4) . . . . ?
C31 C26 C27 C28 -3.1(6) . . . . ?
N5 C26 C27 C28 -178.9(4) . . . . ?
C31 C26 C27 C32 175.5(4) . . . . ?
N5 C26 C27 C32 -0.3(6) . . . . ?
C26 C27 C28 C29 0.9(7) . . . . ?
C32 C27 C28 C29 -177.7(5) . . . . ?
C27 C28 C29 C30 1.2(7) . . . . ?
C28 C29 C30 C31 -1.2(7) . . . . ?
C27 C26 C31 C30 3.0(6) . . . . ?
N5 C26 C31 C30 178.9(4) . . . . ?
C27 C26 C31 C35 -174.6(4) . . . . ?
N5 C26 C31 C35 1.3(6) . . . . ?
C29 C30 C31 C26 -0.8(7) . . . . ?
C29 C30 C31 C35 176.8(5) . . . . ?
C28 C27 C32 C33 -43.2(7) . . . . ?
C26 C27 C32 C33 138.3(5) . . . . ?
C28 C27 C32 C34 84.1(6) . . . . ?
C26 C27 C32 C34 -94.4(6) . . . . ?
C26 C31 C35 C36 -124.8(5) . . . . ?
C30 C31 C35 C36 57.6(7) . . . . ?
C26 C31 C35 C37 109.2(6) . . . . ?
C30 C31 C35 C37 -68.3(7) . . . . ?
C14 C13 N1 C9 -176.2(3) . . . . ?
C8 C9 N1 C13 -61.6(5) . . . . ?
C4 C9 N1 C13 121.5(4) . . . . ?
C16 C17 N2 C14 0.8(5) . . . . ?
C18 C17 N2 C14 -171.9(4) . . . . ?
C15 C14 N2 C17 -0.8(4) . . . . ?
C13 C14 N2 C17 176.9(3) . . . . ?
C21 C20 N3 C19 -67.2(4) . . . . ?
C21 C20 N3 C18 168.3(3) . . . . ?
C17 C18 N3 C19 156.5(4) . . . . ?
C17 C18 N3 C20 -79.0(4) . . . . ?
C22 C21 N4 C24 0.9(4) . . . . ?
C20 C21 N4 C24 -179.9(3) . . . . ?
C23 C24 N4 C21 -0.8(4) . . . . ?
C25 C24 N4 C21 177.6(3) . . . . ?
C24 C25 N5 C26 178.3(3) . . . . ?
C31 C26 N5 C25 105.3(4) . . . . ?
C27 C26 N5 C25 -78.7(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 H1N2 O1 0.88(3) 2.16(4) 2.998(4) 159(3) .
N4 H1N4 O1 0.89(3) 2.00(4) 2.870(4) 166(3) .
O1 H1W N1 0.821(18) 2.05(2) 2.842(4) 163(4) .
O1 H2W N5 0.838(18) 2.06(2) 2.859(4) 160(4) .

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        24.87
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.039
####################################################################### 
# 
# 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_H2L'
_database_code_depnum_ccdc_archive 'CCDC 1045798'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H32 N4 O'
_chemical_formula_weight         404.55

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.0287(16)
_cell_length_b                   9.7736(18)
_cell_length_c                   14.728(3)
_cell_angle_alpha                95.194(6)
_cell_angle_beta                 91.309(6)
_cell_angle_gamma                113.379(5)
_cell_volume                     1185.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14316
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9881
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Brucker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14316
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4163
_reflns_number_gt                2309
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    sir92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0929P)²+0.2875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4163
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1938
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0749(4) -0.0435(3) 0.3511(2) 0.0550(8) Uani 1 1 d . . .
H1 H 1.1494 -0.0511 0.3106 0.066 Uiso 1 1 calc R . .
C2 C 0.9595(4) 0.0079(3) 0.31794(19) 0.0480(7) Uani 1 1 d . . .
C3 C 0.9296(4) 0.0311(3) 0.2299(2) 0.0581(9) Uani 1 1 d . . .
H3 H 0.9865 0.0208 0.1797 0.070 Uiso 1 1 calc R . .
C4 C 0.7985(4) 0.0727(4) 0.2294(2) 0.0600(9) Uani 1 1 d . . .
H4 H 0.7529 0.0956 0.1788 0.072 Uiso 1 1 calc R . .
C5 C 0.7488(4) 0.0739(3) 0.3172(2) 0.0505(8) Uani 1 1 d . . .
C6 C 0.6053(4) 0.0977(4) 0.3512(2) 0.0595(9) Uani 1 1 d . . .
H6A H 0.5695 0.1478 0.3071 0.071 Uiso 1 1 calc R . .
H6B H 0.5182 0.0006 0.3550 0.071 Uiso 1 1 calc R . .
C7 C 0.4817(4) 0.1800(4) 0.4733(2) 0.0689(10) Uani 1 1 d . . .
H7A H 0.5010 0.2372 0.5322 0.103 Uiso 1 1 calc R . .
H7B H 0.4108 0.0778 0.4783 0.103 Uiso 1 1 calc R . .
H7C H 0.4326 0.2215 0.4312 0.103 Uiso 1 1 calc R . .
C8 C 0.7495(4) 0.3403(3) 0.43605(19) 0.0513(8) Uani 1 1 d . . .
H8A H 0.7017 0.3891 0.3973 0.062 Uiso 1 1 calc R . .
H8B H 0.8464 0.3404 0.4089 0.062 Uiso 1 1 calc R . .
C9 C 0.7938(3) 0.4258(3) 0.52781(19) 0.0467(7) Uani 1 1 d . . .
C10 C 0.7855(4) 0.5579(3) 0.5621(2) 0.0600(9) Uani 1 1 d . . .
H10 H 0.7484 0.6167 0.5297 0.072 Uiso 1 1 calc R . .
C11 C 0.8418(4) 0.5890(3) 0.6535(2) 0.0587(9) Uani 1 1 d . . .
H11 H 0.8491 0.6717 0.6929 0.070 Uiso 1 1 calc R . .
C12 C 0.8845(3) 0.4749(3) 0.6749(2) 0.0469(7) Uani 1 1 d . . .
C13 C 0.9530(3) 0.4541(3) 0.7581(2) 0.0492(7) Uani 1 1 d . . .
H13 H 0.9696 0.5234 0.8089 0.059 Uiso 1 1 calc R . .
C14 C 1.0570(4) 0.3226(3) 0.84893(19) 0.0491(8) Uani 1 1 d . . .
C15 C 0.9540(4) 0.2538(4) 0.9156(2) 0.0566(8) Uani 1 1 d . . .
C16 C 1.0224(5) 0.2270(4) 0.9931(2) 0.0764(11) Uani 1 1 d . . .
H16 H 0.9559 0.1806 1.0382 0.092 Uiso 1 1 calc R . .
C17 C 1.1856(5) 0.2667(5) 1.0054(3) 0.0838(12) Uani 1 1 d . . .
H17 H 1.2291 0.2495 1.0589 0.101 Uiso 1 1 calc R . .
C18 C 1.2847(5) 0.3322(4) 0.9384(3) 0.0779(11) Uani 1 1 d . . .
H18 H 1.3954 0.3589 0.9472 0.094 Uiso 1 1 calc R . .
C19 C 1.2242(4) 0.3594(4) 0.8582(2) 0.0598(9) Uani 1 1 d . . .
C20 C 1.4401(9) 0.3475(6) 0.7556(5) 0.210(4) Uani 1 1 d . . .
H20A H 1.3744 0.2430 0.7392 0.315 Uiso 1 1 calc R . .
H20B H 1.5151 0.3587 0.8058 0.315 Uiso 1 1 calc R . .
H20C H 1.4985 0.3895 0.7042 0.315 Uiso 1 1 calc R . .
C21 C 1.3334(4) 0.4282(5) 0.7832(2) 0.0805(12) Uani 1 1 d . . .
H21 H 1.2632 0.4194 0.7293 0.097 Uiso 1 1 calc R . .
C22 C 1.4345(7) 0.5869(5) 0.8058(3) 0.131(2) Uani 1 1 d . . .
H22A H 1.4987 0.6245 0.7554 0.196 Uiso 1 1 calc R . .
H22B H 1.5043 0.6001 0.8589 0.196 Uiso 1 1 calc R . .
H22C H 1.3672 0.6409 0.8179 0.196 Uiso 1 1 calc R . .
C23 C 0.7136(6) 0.2854(6) 0.9787(4) 0.1188(17) Uani 1 1 d . . .
H23A H 0.5987 0.2535 0.9692 0.178 Uiso 1 1 calc R . .
H23B H 0.7656 0.3918 0.9770 0.178 Uiso 1 1 calc R . .
H23C H 0.7384 0.2606 1.0372 0.178 Uiso 1 1 calc R . .
C24 C 0.7734(4) 0.2071(4) 0.9046(2) 0.0716(10) Uani 1 1 d . . .
H24 H 0.7482 0.2351 0.8458 0.086 Uiso 1 1 calc R . .
C25 C 0.6811(5) 0.0369(5) 0.9042(3) 0.1114(16) Uani 1 1 d . . .
H25A H 0.5670 0.0115 0.8967 0.167 Uiso 1 1 calc R . .
H25B H 0.7053 0.0068 0.9610 0.167 Uiso 1 1 calc R . .
H25C H 0.7133 -0.0138 0.8547 0.167 Uiso 1 1 calc R . .
N1 N 0.8463(3) 0.0338(3) 0.36984(17) 0.0502(7) Uani 1 1 d . . .
H1N1 H 0.843(4) 0.036(3) 0.428(2) 0.060 Uiso 1 1 d . . .
N2 N 0.6352(3) 0.1855(3) 0.44017(16) 0.0483(6) Uani 1 1 d . . .
N3 N 0.8546(3) 0.3774(3) 0.59738(16) 0.0458(6) Uani 1 1 d . . .
H1N3 H 0.872(4) 0.297(3) 0.5938(19) 0.055 Uiso 1 1 d . . .
N4 N 0.9923(3) 0.3431(3) 0.76488(15) 0.0504(7) Uani 1 1 d . . .
O1 O 1.0860(3) -0.0788(3) 0.42764(16) 0.0694(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.222(3) . ?
C1 C2 1.419(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(4) . ?
C2 N1 1.378(4) . ?
C3 C4 1.396(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.352(4) . ?
C5 C6 1.493(4) . ?
C6 N2 1.457(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N2 1.462(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N2 1.462(4) . ?
C8 C9 1.480(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.358(3) . ?
C9 C10 1.374(4) . ?
C10 C11 1.391(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9300 . ?
C12 N3 1.367(4) . ?
C12 C13 1.426(4) . ?
C13 N4 1.280(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(4) . ?
C14 C19 1.406(4) . ?
C14 N4 1.421(4) . ?
C15 C16 1.380(4) . ?
C15 C24 1.509(5) . ?
C16 C17 1.370(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(5) . ?
C18 H18 0.9300 . ?
C19 C21 1.518(5) . ?
C20 C21 1.509(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.456(6) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.507(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.536(5) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N1 H1N1 0.86(3) . ?
N3 H1N3 0.86(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 126.5(3) . . ?
O1 C1 H1 116.8 . . ?
C2 C1 H1 116.8 . . ?
C3 C2 N1 106.9(3) . . ?
C3 C2 C1 128.4(3) . . ?
N1 C2 C1 124.6(3) . . ?
C2 C3 C4 107.7(3) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
N1 C5 C4 107.3(3) . . ?
N1 C5 C6 123.4(3) . . ?
C4 C5 C6 129.0(3) . . ?
N2 C6 C5 114.2(2) . . ?
N2 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 111.7(2) . . ?
N2 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N3 C9 C10 106.6(3) . . ?
N3 C9 C8 121.7(3) . . ?
C10 C9 C8 131.7(3) . . ?
C9 C10 C11 108.5(3) . . ?
C9 C10 H10 125.7 . . ?
C11 C10 H10 125.7 . . ?
C12 C11 C10 107.4(3) . . ?
C12 C11 H11 126.3 . . ?
C10 C11 H11 126.3 . . ?
C11 C12 N3 107.0(3) . . ?
C11 C12 C13 130.4(3) . . ?
N3 C12 C13 122.6(3) . . ?
N4 C13 C12 122.0(3) . . ?
N4 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C19 121.7(3) . . ?
C15 C14 N4 120.2(3) . . ?
C19 C14 N4 117.9(3) . . ?
C16 C15 C14 117.7(3) . . ?
C16 C15 C24 120.0(3) . . ?
C14 C15 C24 122.3(3) . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 121.7(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C14 117.4(3) . . ?
C18 C19 C21 121.6(3) . . ?
C14 C19 C21 121.0(3) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C20 108.7(4) . . ?
C22 C21 C19 113.4(3) . . ?
C20 C21 C19 113.1(4) . . ?
C22 C21 H21 107.1 . . ?
C20 C21 H21 107.1 . . ?
C19 C21 H21 107.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 C24 C15 111.9(3) . . ?
C23 C24 C25 108.8(3) . . ?
C15 C24 C25 111.9(3) . . ?
C23 C24 H24 108.0 . . ?
C15 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C5 N1 C2 110.2(2) . . ?
C5 N1 H1N1 123(2) . . ?
C2 N1 H1N1 127(2) . . ?
C6 N2 C7 109.3(2) . . ?
C6 N2 C8 111.5(2) . . ?
C7 N2 C8 111.0(2) . . ?
C9 N3 C12 110.5(2) . . ?
C9 N3 H1N3 125(2) . . ?
C12 N3 H1N3 124(2) . . ?
C13 N4 C14 121.1(2) . . ?

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
O1 C1 C2 C3 -171.2(3) . . . . ?
O1 C1 C2 N1 3.8(5) . . . . ?
N1 C2 C3 C4 0.6(3) . . . . ?
C1 C2 C3 C4 176.3(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 N1 -0.2(4) . . . . ?
C3 C4 C5 C6 -174.1(3) . . . . ?
N1 C5 C6 N2 45.2(4) . . . . ?
C4 C5 C6 N2 -141.8(3) . . . . ?
N2 C8 C9 N3 55.0(4) . . . . ?
N2 C8 C9 C10 -124.7(3) . . . . ?
N3 C9 C10 C11 -0.1(3) . . . . ?
C8 C9 C10 C11 179.6(3) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C10 C11 C12 N3 0.2(3) . . . . ?
C10 C11 C12 C13 178.0(3) . . . . ?
C11 C12 C13 N4 -176.8(3) . . . . ?
N3 C12 C13 N4 0.7(4) . . . . ?
C19 C14 C15 C16 2.1(5) . . . . ?
N4 C14 C15 C16 175.4(3) . . . . ?
C19 C14 C15 C24 -177.1(3) . . . . ?
N4 C14 C15 C24 -3.8(5) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C24 C15 C16 C17 179.6(4) . . . . ?
C15 C16 C17 C18 -1.5(6) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C17 C18 C19 C14 2.4(5) . . . . ?
C17 C18 C19 C21 -178.4(4) . . . . ?
C15 C14 C19 C18 -3.4(5) . . . . ?
N4 C14 C19 C18 -176.9(3) . . . . ?
C15 C14 C19 C21 177.4(3) . . . . ?
N4 C14 C19 C21 3.9(5) . . . . ?
C18 C19 C21 C22 -72.6(5) . . . . ?
C14 C19 C21 C22 106.6(4) . . . . ?
C18 C19 C21 C20 51.8(6) . . . . ?
C14 C19 C21 C20 -129.1(5) . . . . ?
C16 C15 C24 C23 61.4(5) . . . . ?
C14 C15 C24 C23 -119.5(4) . . . . ?
C16 C15 C24 C25 -61.0(5) . . . . ?
C14 C15 C24 C25 118.1(4) . . . . ?
C4 C5 N1 C2 0.5(3) . . . . ?
C6 C5 N1 C2 174.9(3) . . . . ?
C3 C2 N1 C5 -0.7(3) . . . . ?
C1 C2 N1 C5 -176.6(3) . . . . ?
C5 C6 N2 C7 -170.5(3) . . . . ?
C5 C6 N2 C8 66.4(3) . . . . ?
C9 C8 N2 C6 -173.9(2) . . . . ?
C9 C8 N2 C7 63.9(3) . . . . ?
C10 C9 N3 C12 0.3(3) . . . . ?
C8 C9 N3 C12 -179.5(3) . . . . ?
C11 C12 N3 C9 -0.3(3) . . . . ?
C13 C12 N3 C9 -178.3(3) . . . . ?
C12 C13 N4 C14 -178.6(3) . . . . ?
C15 C14 N4 C13 82.4(4) . . . . ?
C19 C14 N4 C13 -104.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N1 O1 0.86(3) 2.16(3) 2.988(3) 162(3) 2_756
N3 H1N3 O1 0.86(3) 2.30(3) 3.161(3) 176(3) 2_756

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.039
####################################################################### 
# 
# 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_Lisalt
_database_code_depnum_ccdc_archive 'CCDC 1045799'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H96 Li2 N10'
_chemical_formula_weight         1139.49

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.0134(10)
_cell_length_b                   18.3400(19)
_cell_length_c                   36.980(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.521(3)
_cell_angle_gamma                90.00
_cell_volume                     6770.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    79609
_cell_measurement_theta_min      1.10
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9941
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Brucker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79609
_diffrn_reflns_av_R_equivalents  0.1442
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11901
_reflns_number_gt                6460
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    sir92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0927P)²+1.9993P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11901
_refine_ls_number_parameters     781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.2096
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0814(5) 0.5247(4) 0.68940(15) 0.134(3) Uani 1 1 d . . .
H1A H 1.0459 0.4935 0.6694 0.201 Uiso 1 1 calc R . .
H1B H 1.1478 0.4974 0.7049 0.201 Uiso 1 1 calc R . .
H1C H 1.1240 0.5678 0.6796 0.201 Uiso 1 1 calc R . .
C2 C 0.9712(4) 0.5478(2) 0.71088(11) 0.0486(11) Uani 1 1 d . . .
H2 H 0.9357 0.5026 0.7218 0.058 Uiso 1 1 calc R . .
C3 C 1.0237(4) 0.5945(3) 0.74179(10) 0.0599(13) Uani 1 1 d . . .
H3A H 0.9503 0.6073 0.7567 0.090 Uiso 1 1 calc R . .
H3B H 1.0624 0.6391 0.7324 0.090 Uiso 1 1 calc R . .
H3C H 1.0929 0.5679 0.7566 0.090 Uiso 1 1 calc R . .
C4 C 0.8551(4) 0.5814(2) 0.68751(9) 0.0347(9) Uani 1 1 d . . .
C5 C 0.8539(4) 0.6545(2) 0.67756(10) 0.0399(9) Uani 1 1 d . . .
H5 H 0.9287 0.6845 0.6848 0.048 Uiso 1 1 calc R . .
C6 C 0.7458(4) 0.6841(2) 0.65731(9) 0.0418(10) Uani 1 1 d . . .
H6 H 0.7476 0.7338 0.6501 0.050 Uiso 1 1 calc R . .
C7 C 0.6347(4) 0.6416(2) 0.64742(9) 0.0389(9) Uani 1 1 d . . .
H7 H 0.5600 0.6629 0.6340 0.047 Uiso 1 1 calc R . .
C8 C 0.6304(4) 0.5682(2) 0.65679(9) 0.0344(9) Uani 1 1 d . . .
C9 C 0.7440(3) 0.5385(2) 0.67579(9) 0.0310(8) Uani 1 1 d . . .
C10 C 0.5038(4) 0.5216(2) 0.64882(10) 0.0410(10) Uani 1 1 d . . .
H10 H 0.5315 0.4751 0.6374 0.049 Uiso 1 1 calc R . .
C11 C 0.3973(4) 0.5562(2) 0.62340(12) 0.0589(12) Uani 1 1 d . . .
H11A H 0.4352 0.5689 0.6006 0.088 Uiso 1 1 calc R . .
H11B H 0.3641 0.6005 0.6345 0.088 Uiso 1 1 calc R . .
H11C H 0.3231 0.5218 0.6185 0.088 Uiso 1 1 calc R . .
C12 C 0.4442(4) 0.5018(2) 0.68460(10) 0.0494(11) Uani 1 1 d . . .
H12A H 0.5134 0.4791 0.7011 0.074 Uiso 1 1 calc R . .
H12B H 0.3698 0.4676 0.6797 0.074 Uiso 1 1 calc R . .
H12C H 0.4114 0.5461 0.6958 0.074 Uiso 1 1 calc R . .
C13 C 0.7544(3) 0.4178(2) 0.66046(9) 0.0306(8) Uani 1 1 d . . .
H13 H 0.7729 0.4360 0.6373 0.037 Uiso 1 1 calc R . .
C14 C 0.7413(3) 0.33936(19) 0.66485(8) 0.0277(8) Uani 1 1 d . . .
C15 C 0.6931(3) 0.2987(2) 0.69183(9) 0.0340(9) Uani 1 1 d . . .
H15 H 0.6632 0.3168 0.7139 0.041 Uiso 1 1 calc R . .
C16 C 0.6959(3) 0.2247(2) 0.68105(9) 0.0347(9) Uani 1 1 d . . .
H16 H 0.6683 0.1839 0.6945 0.042 Uiso 1 1 calc R . .
C17 C 0.7462(3) 0.22287(19) 0.64729(9) 0.0300(8) Uani 1 1 d . . .
C18 C 0.7814(3) 0.1598(2) 0.62434(9) 0.0344(9) Uani 1 1 d . . .
H18A H 0.7295 0.1166 0.6310 0.041 Uiso 1 1 calc R . .
H18B H 0.7555 0.1713 0.5986 0.041 Uiso 1 1 calc R . .
C19 C 0.9638(4) 0.11966(19) 0.66617(9) 0.0340(9) Uani 1 1 d . . .
H19A H 1.0598 0.1085 0.6689 0.051 Uiso 1 1 calc R . .
H19B H 0.9127 0.0762 0.6719 0.051 Uiso 1 1 calc R . .
H19C H 0.9441 0.1592 0.6828 0.051 Uiso 1 1 calc R . .
C20 C 0.9565(4) 0.08042(19) 0.60381(9) 0.0341(9) Uani 1 1 d . . .
H20A H 0.9349 0.0334 0.6152 0.041 Uiso 1 1 calc R . .
H20B H 0.9005 0.0849 0.5806 0.041 Uiso 1 1 calc R . .
C21 C 1.1013(4) 0.08166(18) 0.59664(8) 0.0301(8) Uani 1 1 d . . .
C22 C 1.2073(4) 0.03720(19) 0.60975(9) 0.0369(9) Uani 1 1 d . . .
H22 H 1.2032 -0.0027 0.6260 0.044 Uiso 1 1 calc R . .
C23 C 1.3212(4) 0.0631(2) 0.59411(9) 0.0365(9) Uani 1 1 d . . .
H23 H 1.4095 0.0440 0.5974 0.044 Uiso 1 1 calc R . .
C24 C 1.2784(3) 0.12312(19) 0.57251(8) 0.0307(8) Uani 1 1 d . . .
C25 C 1.3498(4) 0.16177(19) 0.54680(9) 0.0325(9) Uani 1 1 d . . .
H25 H 1.4422 0.1515 0.5452 0.039 Uiso 1 1 calc R . .
C26 C 1.3711(3) 0.2406(2) 0.49801(9) 0.0307(8) Uani 1 1 d . . .
C27 C 1.3799(4) 0.2024(2) 0.46540(9) 0.0344(9) Uani 1 1 d . . .
C28 C 1.2994(4) 0.1335(2) 0.45637(9) 0.0392(10) Uani 1 1 d . . .
H28 H 1.2435 0.1237 0.4771 0.047 Uiso 1 1 calc R . .
C29 C 1.3897(4) 0.0677(2) 0.45259(11) 0.0527(11) Uani 1 1 d . . .
H29A H 1.3346 0.0244 0.4470 0.079 Uiso 1 1 calc R . .
H29B H 1.4447 0.0600 0.4754 0.079 Uiso 1 1 calc R . .
H29C H 1.4481 0.0763 0.4330 0.079 Uiso 1 1 calc R . .
C30 C 1.2041(4) 0.1430(2) 0.42230(11) 0.0528(11) Uani 1 1 d . . .
H30A H 1.1535 0.0978 0.4175 0.079 Uiso 1 1 calc R . .
H30B H 1.2559 0.1542 0.4016 0.079 Uiso 1 1 calc R . .
H30C H 1.1418 0.1830 0.4260 0.079 Uiso 1 1 calc R . .
C31 C 1.4624(4) 0.2316(2) 0.44047(9) 0.0371(9) Uani 1 1 d . . .
H31 H 1.4718 0.2063 0.4184 0.045 Uiso 1 1 calc R . .
C32 C 1.5309(4) 0.2961(2) 0.44699(9) 0.0375(9) Uani 1 1 d . . .
H32 H 1.5899 0.3138 0.4301 0.045 Uiso 1 1 calc R . .
C33 C 1.5129(4) 0.3348(2) 0.47819(10) 0.0392(9) Uani 1 1 d . . .
H33 H 1.5570 0.3803 0.4820 0.047 Uiso 1 1 calc R . .
C34 C 1.4322(3) 0.3088(2) 0.50409(9) 0.0331(9) Uani 1 1 d . . .
C35 C 1.4115(4) 0.3508(2) 0.53854(9) 0.0397(9) Uani 1 1 d . . .
H35 H 1.3278 0.3314 0.5481 0.048 Uiso 1 1 calc R . .
C36 C 1.3894(8) 0.4314(3) 0.53182(15) 0.108(2) Uani 1 1 d . . .
H36A H 1.3753 0.4558 0.5548 0.161 Uiso 1 1 calc R . .
H36B H 1.3105 0.4383 0.5148 0.161 Uiso 1 1 calc R . .
H36C H 1.4682 0.4522 0.5215 0.161 Uiso 1 1 calc R . .
C37 C 1.5252(5) 0.3371(3) 0.56765(12) 0.0748(16) Uani 1 1 d . . .
H37A H 1.5083 0.3644 0.5896 0.112 Uiso 1 1 calc R . .
H37B H 1.6100 0.3532 0.5588 0.112 Uiso 1 1 calc R . .
H37C H 1.5301 0.2849 0.5733 0.112 Uiso 1 1 calc R . .
C38 C 1.1054(4) 0.3688(2) 0.42629(11) 0.0529(11) Uani 1 1 d . . .
H38A H 1.1490 0.4155 0.4324 0.079 Uiso 1 1 calc R . .
H38B H 1.0709 0.3693 0.4007 0.079 Uiso 1 1 calc R . .
H38C H 1.1706 0.3292 0.4303 0.079 Uiso 1 1 calc R . .
C39 C 0.8921(4) 0.4213(2) 0.44706(12) 0.0548(12) Uani 1 1 d . . .
H39A H 0.9413 0.4667 0.4526 0.082 Uiso 1 1 calc R . .
H39B H 0.8232 0.4150 0.4642 0.082 Uiso 1 1 calc R . .
H39C H 0.8496 0.4236 0.4223 0.082 Uiso 1 1 calc R . .
C40 C 0.9891(4) 0.3570(2) 0.45032(10) 0.0382(9) Uani 1 1 d . . .
H40 H 1.0280 0.3552 0.4760 0.046 Uiso 1 1 calc R . .
C41 C 0.9171(3) 0.28482(19) 0.44232(9) 0.0304(8) Uani 1 1 d . . .
C42 C 0.8716(4) 0.2659(2) 0.40723(9) 0.0407(10) Uani 1 1 d . . .
H42 H 0.8829 0.2989 0.3879 0.049 Uiso 1 1 calc R . .
C43 C 0.8094(4) 0.1991(2) 0.40003(10) 0.0472(11) Uani 1 1 d . . .
H43 H 0.7762 0.1873 0.3760 0.057 Uiso 1 1 calc R . .
C44 C 0.7956(4) 0.1494(2) 0.42780(10) 0.0447(10) Uani 1 1 d . . .
H44 H 0.7558 0.1032 0.4225 0.054 Uiso 1 1 calc R . .
C45 C 0.8394(4) 0.1665(2) 0.46295(9) 0.0365(9) Uani 1 1 d . . .
C46 C 0.8270(4) 0.1128(2) 0.49468(10) 0.0449(10) Uani 1 1 d . . .
H46 H 0.9072 0.1210 0.5121 0.054 Uiso 1 1 calc R . .
C47 C 0.7037(4) 0.1342(2) 0.51468(10) 0.0415(10) Uani 1 1 d . . .
H47A H 0.7086 0.1862 0.5209 0.062 Uiso 1 1 calc R . .
H47B H 0.7019 0.1053 0.5369 0.062 Uiso 1 1 calc R . .
H47C H 0.6221 0.1249 0.4990 0.062 Uiso 1 1 calc R . .
C48 C 0.8277(5) 0.0337(2) 0.48476(11) 0.0593(12) Uani 1 1 d . . .
H48A H 0.8212 0.0041 0.5066 0.089 Uiso 1 1 calc R . .
H48B H 0.9111 0.0220 0.4738 0.089 Uiso 1 1 calc R . .
H48C H 0.7512 0.0232 0.4674 0.089 Uiso 1 1 calc R . .
C49 C 0.8956(3) 0.23514(19) 0.47027(8) 0.0297(8) Uani 1 1 d . . .
C50 C 0.8802(3) 0.30402(19) 0.52270(9) 0.0302(8) Uani 1 1 d . . .
H50 H 0.7999 0.3234 0.5111 0.036 Uiso 1 1 calc R . .
C51 C 0.9305(3) 0.33328(18) 0.55696(8) 0.0276(8) Uani 1 1 d . . .
C52 C 0.9036(4) 0.40173(19) 0.57069(9) 0.0337(9) Uani 1 1 d . . .
H52 H 0.8316 0.4330 0.5627 0.040 Uiso 1 1 calc R . .
C53 C 1.0026(4) 0.4158(2) 0.59848(9) 0.0353(9) Uani 1 1 d . . .
H53 H 1.0113 0.4584 0.6131 0.042 Uiso 1 1 calc R . .
C54 C 1.0861(3) 0.35484(19) 0.60049(8) 0.0299(8) Uani 1 1 d . . .
C55 C 1.2115(4) 0.34072(19) 0.62382(9) 0.0320(8) Uani 1 1 d . . .
H55A H 1.2855 0.3315 0.6082 0.038 Uiso 1 1 calc R . .
H55B H 1.2346 0.3847 0.6386 0.038 Uiso 1 1 calc R . .
C56 C 1.1216(3) 0.3005(2) 0.67869(9) 0.0335(9) Uani 1 1 d . . .
H56A H 1.0310 0.3145 0.6693 0.050 Uiso 1 1 calc R . .
H56B H 1.1659 0.3422 0.6911 0.050 Uiso 1 1 calc R . .
H56C H 1.1165 0.2600 0.6958 0.050 Uiso 1 1 calc R . .
C57 C 1.3370(3) 0.25542(19) 0.66172(9) 0.0319(9) Uani 1 1 d . . .
H57A H 1.3869 0.2993 0.6706 0.038 Uiso 1 1 calc R . .
H57B H 1.3828 0.2354 0.6411 0.038 Uiso 1 1 calc R . .
C58 C 1.3428(3) 0.20013(19) 0.69143(9) 0.0294(8) Uani 1 1 d . . .
C59 C 1.3615(3) 0.21056(19) 0.72813(9) 0.0323(8) Uani 1 1 d . . .
H59 H 1.3762 0.2561 0.7401 0.039 Uiso 1 1 calc R . .
C60 C 1.3553(3) 0.14241(19) 0.74500(9) 0.0333(9) Uani 1 1 d . . .
H60 H 1.3647 0.1336 0.7704 0.040 Uiso 1 1 calc R . .
C61 C 1.3332(3) 0.09105(19) 0.71857(9) 0.0285(8) Uani 1 1 d . . .
C62 C 1.3254(3) 0.01258(19) 0.72137(9) 0.0288(8) Uani 1 1 d . . .
H62 H 1.3257 -0.0092 0.7447 0.035 Uiso 1 1 calc R . .
C63 C 1.3229(3) -0.10557(19) 0.69827(8) 0.0300(8) Uani 1 1 d . . .
C64 C 1.4452(4) -0.1411(2) 0.69349(9) 0.0334(9) Uani 1 1 d . . .
C65 C 1.5734(4) -0.1016(2) 0.68677(10) 0.0424(10) Uani 1 1 d . . .
H65 H 1.6399 -0.1408 0.6826 0.051 Uiso 1 1 calc R . .
C66 C 1.6331(4) -0.0591(2) 0.71910(11) 0.0527(11) Uani 1 1 d . . .
H66A H 1.7159 -0.0353 0.7129 0.079 Uiso 1 1 calc R . .
H66B H 1.6532 -0.0924 0.7395 0.079 Uiso 1 1 calc R . .
H66C H 1.5691 -0.0221 0.7259 0.079 Uiso 1 1 calc R . .
C67 C 1.5643(4) -0.0560(3) 0.65246(11) 0.0617(13) Uani 1 1 d . . .
H67A H 1.6509 -0.0325 0.6498 0.093 Uiso 1 1 calc R . .
H67B H 1.4951 -0.0187 0.6540 0.093 Uiso 1 1 calc R . .
H67C H 1.5413 -0.0875 0.6315 0.093 Uiso 1 1 calc R . .
C68 C 1.4469(4) -0.2167(2) 0.69530(9) 0.0403(10) Uani 1 1 d . . .
H68 H 1.5283 -0.2420 0.6924 0.048 Uiso 1 1 calc R . .
C69 C 1.3329(4) -0.2562(2) 0.70121(10) 0.0431(10) Uani 1 1 d . . .
H69 H 1.3367 -0.3079 0.7023 0.052 Uiso 1 1 calc R . .
C70 C 1.2144(4) -0.2209(2) 0.70549(10) 0.0403(9) Uani 1 1 d . . .
H70 H 1.1369 -0.2486 0.7096 0.048 Uiso 1 1 calc R . .
C71 C 1.2058(4) -0.14493(19) 0.70385(9) 0.0326(9) Uani 1 1 d . . .
C72 C 1.0719(3) -0.1075(2) 0.70725(9) 0.0364(9) Uani 1 1 d . . .
H72 H 1.0893 -0.0543 0.7111 0.044 Uiso 1 1 calc R . .
C73 C 1.0004(4) -0.1359(3) 0.73950(10) 0.0541(12) Uani 1 1 d . . .
H73A H 0.9153 -0.1100 0.7407 0.081 Uiso 1 1 calc R . .
H73B H 1.0571 -0.1277 0.7620 0.081 Uiso 1 1 calc R . .
H73C H 0.9830 -0.1882 0.7364 0.081 Uiso 1 1 calc R . .
C74 C 0.9817(4) -0.1163(2) 0.67215(10) 0.0453(10) Uani 1 1 d . . .
H74A H 0.8963 -0.0913 0.6746 0.068 Uiso 1 1 calc R . .
H74B H 0.9652 -0.1682 0.6674 0.068 Uiso 1 1 calc R . .
H74C H 1.0259 -0.0949 0.6519 0.068 Uiso 1 1 calc R . .
Li1 Li 1.0751(6) 0.2143(3) 0.61044(15) 0.0318(13) Uani 1 1 d . . .
Li2 Li 1.1015(6) 0.2223(3) 0.53996(15) 0.0355(14) Uani 1 1 d . . .
N1 N 0.7424(3) 0.46310(16) 0.68594(7) 0.0327(7) Uani 1 1 d . . .
N2 N 0.7732(3) 0.29262(16) 0.63792(8) 0.0312(7) Uani 1 1 d . . .
H1N2 H 0.806(3) 0.3060(19) 0.6182(10) 0.037 Uiso 1 1 d . . .
N3 N 0.9259(3) 0.14226(15) 0.62857(7) 0.0295(7) Uani 1 1 d . . .
N4 N 1.1434(3) 0.13480(15) 0.57433(7) 0.0283(7) Uani 1 1 d . . .
N5 N 1.2927(3) 0.21040(15) 0.52550(7) 0.0293(7) Uani 1 1 d . . .
N6 N 0.9407(3) 0.25213(15) 0.50702(7) 0.0288(7) Uani 1 1 d . . .
N7 N 1.0431(3) 0.30362(15) 0.57531(7) 0.0288(7) Uani 1 1 d . . .
N8 N 1.1991(3) 0.27756(15) 0.64834(7) 0.0283(7) Uani 1 1 d . . .
N9 N 1.3257(3) 0.12731(16) 0.68576(7) 0.0283(7) Uani 1 1 d . . .
H1N9 H 1.316(3) 0.1049(18) 0.6643(9) 0.034 Uiso 1 1 d . . .
N10 N 1.3183(3) -0.02778(15) 0.69361(7) 0.0313(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.472(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.490(5) . ?
C2 C4 1.523(5) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.391(5) . ?
C4 C9 1.404(5) . ?
C5 C6 1.377(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(5) . ?
C8 C10 1.538(5) . ?
C9 N1 1.432(4) . ?
C10 C11 1.506(5) . ?
C10 C12 1.537(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.269(4) . ?
C13 C14 1.454(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.364(5) . ?
C14 N2 1.371(4) . ?
C15 C16 1.415(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(5) . ?
C16 H16 0.9500 . ?
C17 N2 1.358(4) . ?
C17 C18 1.493(5) . ?
C18 N3 1.479(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N3 1.471(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.494(5) . ?
C20 N3 1.504(4) . ?
C20 Li1 2.730(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N4 1.365(4) . ?
C21 C22 1.395(5) . ?
C21 Li1 2.504(6) . ?
C22 C23 1.401(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(5) . ?
C23 H23 0.9500 . ?
C24 N4 1.375(4) . ?
C24 C25 1.423(5) . ?
C24 Li2 2.749(7) . ?
C25 N5 1.293(4) . ?
C25 Li2 2.716(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(5) . ?
C26 C34 1.404(5) . ?
C26 N5 1.443(4) . ?
C27 C31 1.393(5) . ?
C27 C28 1.522(5) . ?
C28 C29 1.521(5) . ?
C28 C30 1.529(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.380(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.516(5) . ?
C35 C36 1.511(6) . ?
C35 C37 1.525(6) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.535(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.527(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.525(5) . ?
C40 H40 1.0000 . ?
C41 C42 1.385(5) . ?
C41 C49 1.407(5) . ?
C42 C43 1.391(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(5) . ?
C44 H44 0.9500 . ?
C45 C49 1.396(5) . ?
C45 C46 1.544(5) . ?
C46 C48 1.497(5) . ?
C46 C47 1.540(5) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N6 1.432(4) . ?
C50 N6 1.290(4) . ?
C50 C51 1.430(4) . ?
C50 Li2 2.710(7) . ?
C50 H50 0.9500 . ?
C51 N7 1.381(4) . ?
C51 C52 1.389(5) . ?
C51 Li2 2.765(7) . ?
C52 C53 1.394(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(5) . ?
C53 H53 0.9500 . ?
C54 N7 1.368(4) . ?
C54 C55 1.489(5) . ?
C54 Li1 2.607(7) . ?
C55 N8 1.482(4) . ?
C55 Li1 2.717(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 N8 1.475(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N8 1.486(4) . ?
C57 C58 1.493(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 N9 1.361(4) . ?
C58 C59 1.369(4) . ?
C59 C60 1.401(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.363(5) . ?
C60 H60 0.9500 . ?
C61 N9 1.381(4) . ?
C61 C62 1.445(5) . ?
C62 N10 1.263(4) . ?
C62 H62 0.9500 . ?
C63 C71 1.406(5) . ?
C63 C64 1.411(5) . ?
C63 N10 1.437(4) . ?
C64 C68 1.389(5) . ?
C64 C65 1.512(5) . ?
C65 C66 1.511(5) . ?
C65 C67 1.516(5) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.384(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.371(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.397(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.521(5) . ?
C72 C73 1.530(5) . ?
C72 C74 1.530(5) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
Li1 N7 2.100(6) . ?
Li1 N4 2.126(6) . ?
Li1 N8 2.139(6) . ?
Li1 N3 2.141(6) . ?
Li1 Li2 2.645(8) . ?
Li2 N6 2.017(6) . ?
Li2 N5 2.040(6) . ?
Li2 N4 2.069(6) . ?
Li2 N7 2.097(6) . ?
N2 H1N2 0.86(3) . ?
N9 H1N9 0.89(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 110.2(4) . . ?
C1 C2 C4 112.4(4) . . ?
C3 C2 C4 114.2(3) . . ?
C1 C2 H2 106.5 . . ?
C3 C2 H2 106.5 . . ?
C4 C2 H2 106.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 118.0(3) . . ?
C5 C4 C2 122.0(3) . . ?
C9 C4 C2 120.0(3) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 121.3(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 117.5(3) . . ?
C7 C8 C10 122.1(3) . . ?
C9 C8 C10 120.3(3) . . ?
C8 C9 C4 122.0(3) . . ?
C8 C9 N1 118.8(3) . . ?
C4 C9 N1 119.0(3) . . ?
C11 C10 C12 109.4(3) . . ?
C11 C10 C8 114.7(3) . . ?
C12 C10 C8 109.6(3) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C8 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 123.4(3) . . ?
N1 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 N2 107.8(3) . . ?
C15 C14 C13 131.5(3) . . ?
N2 C14 C13 120.6(3) . . ?
C14 C15 C16 107.6(3) . . ?
C14 C15 H15 126.2 . . ?
C16 C15 H15 126.2 . . ?
C17 C16 C15 107.1(3) . . ?
C17 C16 H16 126.5 . . ?
C15 C16 H16 126.5 . . ?
N2 C17 C16 107.6(3) . . ?
N2 C17 C18 121.6(3) . . ?
C16 C17 C18 130.6(3) . . ?
N3 C18 C17 112.4(3) . . ?
N3 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
N3 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N3 110.1(3) . . ?
C21 C20 Li1 65.2(2) . . ?
N3 C20 Li1 51.32(19) . . ?
C21 C20 H20A 109.6 . . ?
N3 C20 H20A 109.6 . . ?
Li1 C20 H20A 148.5 . . ?
C21 C20 H20B 109.6 . . ?
N3 C20 H20B 109.6 . . ?
Li1 C20 H20B 102.5 . . ?
H20A C20 H20B 108.2 . . ?
N4 C21 C22 111.3(3) . . ?
N4 C21 C20 117.9(3) . . ?
C22 C21 C20 130.7(3) . . ?
N4 C21 Li1 58.1(2) . . ?
C22 C21 Li1 125.9(3) . . ?
C20 C21 Li1 82.0(2) . . ?
C21 C22 C23 106.3(3) . . ?
C21 C22 H22 126.9 . . ?
C23 C22 H22 126.9 . . ?
C22 C23 C24 106.1(3) . . ?
C22 C23 H23 126.9 . . ?
C24 C23 H23 126.9 . . ?
N4 C24 C23 110.5(3) . . ?
N4 C24 C25 120.2(3) . . ?
C23 C24 C25 128.5(3) . . ?
N4 C24 Li2 46.9(2) . . ?
C23 C24 Li2 157.4(3) . . ?
C25 C24 Li2 73.6(2) . . ?
N5 C25 C24 122.0(3) . . ?
N5 C25 Li2 45.9(2) . . ?
C24 C25 Li2 76.2(2) . . ?
N5 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
Li2 C25 H25 164.5 . . ?
C27 C26 C34 121.8(3) . . ?
C27 C26 N5 119.3(3) . . ?
C34 C26 N5 118.9(3) . . ?
C31 C27 C26 117.3(3) . . ?
C31 C27 C28 120.3(3) . . ?
C26 C27 C28 122.3(3) . . ?
C29 C28 C27 111.8(3) . . ?
C29 C28 C30 110.6(3) . . ?
C27 C28 C30 111.8(3) . . ?
C29 C28 H28 107.5 . . ?
C27 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C27 121.8(3) . . ?
C32 C31 H31 119.1 . . ?
C27 C31 H31 119.1 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 121.6(4) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C26 117.8(3) . . ?
C33 C34 C35 122.2(3) . . ?
C26 C34 C35 120.1(3) . . ?
C36 C35 C34 112.7(3) . . ?
C36 C35 C37 111.6(4) . . ?
C34 C35 C37 111.4(3) . . ?
C36 C35 H35 106.9 . . ?
C34 C35 H35 106.9 . . ?
C37 C35 H35 106.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 H38A 109.5 . . ?
C40 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C40 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C39 111.6(3) . . ?
C41 C40 C38 112.3(3) . . ?
C39 C40 C38 110.6(3) . . ?
C41 C40 H40 107.4 . . ?
C39 C40 H40 107.4 . . ?
C38 C40 H40 107.4 . . ?
C42 C41 C49 117.9(3) . . ?
C42 C41 C40 121.0(3) . . ?
C49 C41 C40 121.1(3) . . ?
C41 C42 C43 120.6(4) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C49 118.9(4) . . ?
C44 C45 C46 122.3(3) . . ?
C49 C45 C46 118.9(3) . . ?
C48 C46 C47 112.6(3) . . ?
C48 C46 C45 115.5(3) . . ?
C47 C46 C45 108.5(3) . . ?
C48 C46 H46 106.6 . . ?
C47 C46 H46 106.6 . . ?
C45 C46 H46 106.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 C41 121.6(3) . . ?
C45 C49 N6 118.2(3) . . ?
C41 C49 N6 120.1(3) . . ?
N6 C50 C51 122.0(3) . . ?
N6 C50 Li2 45.1(2) . . ?
C51 C50 Li2 77.0(2) . . ?
N6 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
Li2 C50 H50 164.0 . . ?
N7 C51 C52 110.5(3) . . ?
N7 C51 C50 120.3(3) . . ?
C52 C51 C50 126.7(3) . . ?
N7 C51 Li2 47.56(19) . . ?
C52 C51 Li2 152.9(3) . . ?
C50 C51 Li2 72.7(2) . . ?
C51 C52 C53 106.8(3) . . ?
C51 C52 H52 126.6 . . ?
C53 C52 H52 126.6 . . ?
C52 C53 C54 106.2(3) . . ?
C52 C53 H53 126.9 . . ?
C54 C53 H53 126.9 . . ?
N7 C54 C53 111.0(3) . . ?
N7 C54 C55 118.7(3) . . ?
C53 C54 C55 130.2(3) . . ?
N7 C54 Li1 53.3(2) . . ?
C53 C54 Li1 140.2(3) . . ?
C55 C54 Li1 77.8(2) . . ?
N8 C55 C54 112.5(3) . . ?
N8 C55 Li1 51.62(19) . . ?
C54 C55 Li1 69.8(2) . . ?
N8 C55 H55A 109.1 . . ?
C54 C55 H55A 109.1 . . ?
Li1 C55 H55A 97.9 . . ?
N8 C55 H55B 109.1 . . ?
C54 C55 H55B 109.1 . . ?
Li1 C55 H55B 152.6 . . ?
H55A C55 H55B 107.8 . . ?
N8 C56 H56A 109.5 . . ?
N8 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N8 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N8 C57 C58 114.4(3) . . ?
N8 C57 H57A 108.7 . . ?
C58 C57 H57A 108.7 . . ?
N8 C57 H57B 108.7 . . ?
C58 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
N9 C58 C59 107.2(3) . . ?
N9 C58 C57 123.8(3) . . ?
C59 C58 C57 129.0(3) . . ?
C58 C59 C60 108.0(3) . . ?
C58 C59 H59 126.0 . . ?
C60 C59 H59 126.0 . . ?
C61 C60 C59 107.9(3) . . ?
C61 C60 H60 126.0 . . ?
C59 C60 H60 126.0 . . ?
C60 C61 N9 107.0(3) . . ?
C60 C61 C62 130.1(3) . . ?
N9 C61 C62 122.9(3) . . ?
N10 C62 C61 121.7(3) . . ?
N10 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C71 C63 C64 121.6(3) . . ?
C71 C63 N10 120.6(3) . . ?
C64 C63 N10 117.6(3) . . ?
C68 C64 C63 117.6(3) . . ?
C68 C64 C65 118.6(3) . . ?
C63 C64 C65 123.8(3) . . ?
C66 C65 C64 113.9(3) . . ?
C66 C65 C67 111.8(4) . . ?
C64 C65 C67 114.0(3) . . ?
C66 C65 H65 105.4 . . ?
C64 C65 H65 105.4 . . ?
C67 C65 H65 105.4 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C64 121.5(4) . . ?
C69 C68 H68 119.3 . . ?
C64 C68 H68 119.3 . . ?
C70 C69 C68 120.3(4) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 121.1(4) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 H70 119.5 . . ?
C70 C71 C63 118.0(3) . . ?
C70 C71 C72 119.9(3) . . ?
C63 C71 C72 122.1(3) . . ?
C71 C72 C73 112.4(3) . . ?
C71 C72 C74 110.4(3) . . ?
C73 C72 C74 110.1(3) . . ?
C71 C72 H72 107.9 . . ?
C73 C72 H72 107.9 . . ?
C74 C72 H72 107.9 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N7 Li1 N4 100.8(2) . . ?
N7 Li1 N8 92.0(2) . . ?
N4 Li1 N8 125.8(3) . . ?
N7 Li1 N3 126.8(3) . . ?
N4 Li1 N3 92.3(2) . . ?
N8 Li1 N3 120.8(3) . . ?
N7 Li1 C21 130.2(3) . . ?
N4 Li1 C21 33.03(13) . . ?
N8 Li1 C21 126.6(3) . . ?
N3 Li1 C21 63.32(18) . . ?
N7 Li1 C54 31.50(13) . . ?
N4 Li1 C54 124.8(3) . . ?
N8 Li1 C54 61.80(17) . . ?
N3 Li1 C54 133.8(3) . . ?
C21 Li1 C54 157.8(3) . . ?
N7 Li1 Li2 50.89(19) . . ?
N4 Li1 Li2 49.97(19) . . ?
N8 Li1 Li2 121.2(3) . . ?
N3 Li1 Li2 118.0(3) . . ?
C21 Li1 Li2 80.4(2) . . ?
C54 Li1 Li2 78.3(2) . . ?
N7 Li1 C55 59.78(17) . . ?
N4 Li1 C55 121.2(3) . . ?
N8 Li1 C55 32.89(12) . . ?
N3 Li1 C55 145.4(3) . . ?
C21 Li1 C55 143.8(3) . . ?
C54 Li1 C55 32.40(12) . . ?
Li2 Li1 C55 92.5(2) . . ?
N7 Li1 C20 127.0(3) . . ?
N4 Li1 C20 59.08(17) . . ?
N8 Li1 C20 140.6(3) . . ?
N3 Li1 C20 33.26(13) . . ?
C21 Li1 C20 32.82(13) . . ?
C54 Li1 C20 154.1(3) . . ?
Li2 Li1 C20 92.2(2) . . ?
C55 Li1 C20 173.2(3) . . ?
N6 Li2 N5 126.3(3) . . ?
N6 Li2 N4 134.0(3) . . ?
N5 Li2 N4 86.0(2) . . ?
N6 Li2 N7 86.2(2) . . ?
N5 Li2 N7 123.6(3) . . ?
N4 Li2 N7 102.8(3) . . ?
N6 Li2 Li1 118.2(3) . . ?
N5 Li2 Li1 114.9(3) . . ?
N4 Li2 Li1 51.89(19) . . ?
N7 Li2 Li1 50.98(19) . . ?
N6 Li2 C50 26.91(13) . . ?
N5 Li2 C50 139.9(3) . . ?
N4 Li2 C50 134.1(3) . . ?
N7 Li2 C50 59.34(18) . . ?
Li1 Li2 C50 96.8(2) . . ?
N6 Li2 C25 148.1(3) . . ?
N5 Li2 C25 27.07(13) . . ?
N4 Li2 C25 59.10(18) . . ?
N7 Li2 C25 122.1(3) . . ?
Li1 Li2 C25 92.7(2) . . ?
C50 Li2 C25 166.8(3) . . ?
N6 Li2 C24 154.2(3) . . ?
N5 Li2 C24 57.22(18) . . ?
N4 Li2 C24 29.04(13) . . ?
N7 Li2 C24 113.5(2) . . ?
Li1 Li2 C24 69.1(2) . . ?
C50 Li2 C24 162.9(3) . . ?
C25 Li2 C24 30.19(12) . . ?
N6 Li2 C51 57.17(18) . . ?
N5 Li2 C51 138.5(3) . . ?
N4 Li2 C51 122.0(3) . . ?
N7 Li2 C51 29.08(12) . . ?
Li1 Li2 C51 72.8(2) . . ?
C50 Li2 C51 30.26(11) . . ?
C25 Li2 C51 149.2(3) . . ?
C24 Li2 C51 141.0(2) . . ?
C13 N1 C9 115.7(3) . . ?
C17 N2 C14 109.9(3) . . ?
C17 N2 H1N2 126(2) . . ?
C14 N2 H1N2 124(2) . . ?
C19 N3 C18 109.8(3) . . ?
C19 N3 C20 108.3(3) . . ?
C18 N3 C20 110.1(3) . . ?
C19 N3 Li1 109.6(3) . . ?
C18 N3 Li1 122.2(3) . . ?
C20 N3 Li1 95.4(2) . . ?
C21 N4 C24 105.7(3) . . ?
C21 N4 Li2 150.2(3) . . ?
C24 N4 Li2 104.1(3) . . ?
C21 N4 Li1 88.9(2) . . ?
C24 N4 Li1 120.2(3) . . ?
Li2 N4 Li1 78.1(2) . . ?
C25 N5 C26 117.0(3) . . ?
C25 N5 Li2 107.0(3) . . ?
C26 N5 Li2 135.9(3) . . ?
C50 N6 C49 117.6(3) . . ?
C50 N6 Li2 108.0(3) . . ?
C49 N6 Li2 133.7(3) . . ?
C54 N7 C51 105.4(3) . . ?
C54 N7 Li2 145.6(3) . . ?
C51 N7 Li2 103.4(2) . . ?
C54 N7 Li1 95.2(2) . . ?
C51 N7 Li1 133.6(3) . . ?
Li2 N7 Li1 78.1(2) . . ?
C56 N8 C55 108.5(3) . . ?
C56 N8 C57 110.8(2) . . ?
C55 N8 C57 107.3(3) . . ?
C56 N8 Li1 109.9(3) . . ?
C55 N8 Li1 95.5(2) . . ?
C57 N8 Li1 123.1(3) . . ?
C58 N9 C61 109.9(3) . . ?
C58 N9 H1N9 126(2) . . ?
C61 N9 H1N9 124(2) . . ?
C62 N10 C63 119.0(3) . . ?

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
C1 C2 C4 C5 -84.4(5) . . . . ?
C3 C2 C4 C5 42.1(5) . . . . ?
C1 C2 C4 C9 96.5(5) . . . . ?
C3 C2 C4 C9 -137.0(4) . . . . ?
C9 C4 C5 C6 1.1(5) . . . . ?
C2 C4 C5 C6 -178.0(3) . . . . ?
C4 C5 C6 C7 1.8(5) . . . . ?
C5 C6 C7 C8 -1.5(5) . . . . ?
C6 C7 C8 C9 -1.6(5) . . . . ?
C6 C7 C8 C10 174.9(3) . . . . ?
C7 C8 C9 C4 4.7(5) . . . . ?
C10 C8 C9 C4 -171.9(3) . . . . ?
C7 C8 C9 N1 179.8(3) . . . . ?
C10 C8 C9 N1 3.2(5) . . . . ?
C5 C4 C9 C8 -4.4(5) . . . . ?
C2 C4 C9 C8 174.7(3) . . . . ?
C5 C4 C9 N1 -179.5(3) . . . . ?
C2 C4 C9 N1 -0.4(5) . . . . ?
C7 C8 C10 C11 12.6(5) . . . . ?
C9 C8 C10 C11 -171.0(3) . . . . ?
C7 C8 C10 C12 -111.0(4) . . . . ?
C9 C8 C10 C12 65.4(4) . . . . ?
N1 C13 C14 C15 13.2(6) . . . . ?
N1 C13 C14 N2 -171.0(3) . . . . ?
N2 C14 C15 C16 0.1(4) . . . . ?
C13 C14 C15 C16 176.3(3) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 N2 0.1(4) . . . . ?
C15 C16 C17 C18 174.5(3) . . . . ?
N2 C17 C18 N3 76.7(4) . . . . ?
C16 C17 C18 N3 -97.0(4) . . . . ?
N3 C20 C21 N4 -72.9(4) . . . . ?
Li1 C20 C21 N4 -47.2(3) . . . . ?
N3 C20 C21 C22 105.6(4) . . . . ?
Li1 C20 C21 C22 131.2(4) . . . . ?
N3 C20 C21 Li1 -25.7(3) . . . . ?
N4 C21 C22 C23 -1.4(4) . . . . ?
C20 C21 C22 C23 -179.9(3) . . . . ?
Li1 C21 C22 C23 -66.7(4) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C22 C23 C24 N4 0.0(4) . . . . ?
C22 C23 C24 C25 -169.6(3) . . . . ?
C22 C23 C24 Li2 -3.0(8) . . . . ?
N4 C24 C25 N5 2.6(5) . . . . ?
C23 C24 C25 N5 171.3(3) . . . . ?
Li2 C24 C25 N5 -3.4(3) . . . . ?
N4 C24 C25 Li2 6.0(3) . . . . ?
C23 C24 C25 Li2 174.7(4) . . . . ?
C34 C26 C27 C31 6.0(5) . . . . ?
N5 C26 C27 C31 -176.6(3) . . . . ?
C34 C26 C27 C28 -171.7(3) . . . . ?
N5 C26 C27 C28 5.7(5) . . . . ?
C31 C27 C28 C29 65.6(4) . . . . ?
C26 C27 C28 C29 -116.9(4) . . . . ?
C31 C27 C28 C30 -59.0(5) . . . . ?
C26 C27 C28 C30 118.6(4) . . . . ?
C26 C27 C31 C32 -1.4(5) . . . . ?
C28 C27 C31 C32 176.3(3) . . . . ?
C27 C31 C32 C33 -3.0(5) . . . . ?
C31 C32 C33 C34 2.9(5) . . . . ?
C32 C33 C34 C26 1.5(5) . . . . ?
C32 C33 C34 C35 -180.0(3) . . . . ?
C27 C26 C34 C33 -6.1(5) . . . . ?
N5 C26 C34 C33 176.5(3) . . . . ?
C27 C26 C34 C35 175.4(3) . . . . ?
N5 C26 C34 C35 -2.0(5) . . . . ?
C33 C34 C35 C36 43.2(5) . . . . ?
C26 C34 C35 C36 -138.3(4) . . . . ?
C33 C34 C35 C37 -83.2(5) . . . . ?
C26 C34 C35 C37 95.3(4) . . . . ?
C39 C40 C41 C42 73.2(4) . . . . ?
C38 C40 C41 C42 -51.5(5) . . . . ?
C39 C40 C41 C49 -107.2(4) . . . . ?
C38 C40 C41 C49 128.0(4) . . . . ?
C49 C41 C42 C43 -1.4(5) . . . . ?
C40 C41 C42 C43 178.2(3) . . . . ?
C41 C42 C43 C44 -1.9(6) . . . . ?
C42 C43 C44 C45 2.1(6) . . . . ?
C43 C44 C45 C49 1.1(5) . . . . ?
C43 C44 C45 C46 -179.6(3) . . . . ?
C44 C45 C46 C48 27.7(5) . . . . ?
C49 C45 C46 C48 -152.9(4) . . . . ?
C44 C45 C46 C47 -99.7(4) . . . . ?
C49 C45 C46 C47 79.6(4) . . . . ?
C44 C45 C49 C41 -4.6(5) . . . . ?
C46 C45 C49 C41 176.1(3) . . . . ?
C44 C45 C49 N6 -180.0(3) . . . . ?
C46 C45 C49 N6 0.7(5) . . . . ?
C42 C41 C49 C45 4.7(5) . . . . ?
C40 C41 C49 C45 -174.9(3) . . . . ?
C42 C41 C49 N6 -180.0(3) . . . . ?
C40 C41 C49 N6 0.5(5) . . . . ?
N6 C50 C51 N7 -3.4(5) . . . . ?
Li2 C50 C51 N7 -1.8(3) . . . . ?
N6 C50 C51 C52 157.1(3) . . . . ?
Li2 C50 C51 C52 158.7(4) . . . . ?
N6 C50 C51 Li2 -1.6(3) . . . . ?
N7 C51 C52 C53 0.2(4) . . . . ?
C50 C51 C52 C53 -161.9(3) . . . . ?
Li2 C51 C52 C53 -31.5(7) . . . . ?
C51 C52 C53 C54 0.0(4) . . . . ?
C52 C53 C54 N7 -0.2(4) . . . . ?
C52 C53 C54 C55 176.8(3) . . . . ?
C52 C53 C54 Li1 -57.6(5) . . . . ?
N7 C54 C55 N8 -65.1(4) . . . . ?
C53 C54 C55 N8 118.2(4) . . . . ?
Li1 C54 C55 N8 -29.6(3) . . . . ?
N7 C54 C55 Li1 -35.4(3) . . . . ?
C53 C54 C55 Li1 147.8(4) . . . . ?
N8 C57 C58 N9 81.3(4) . . . . ?
N8 C57 C58 C59 -96.8(4) . . . . ?
N9 C58 C59 C60 -0.1(4) . . . . ?
C57 C58 C59 C60 178.2(3) . . . . ?
C58 C59 C60 C61 0.1(4) . . . . ?
C59 C60 C61 N9 -0.1(4) . . . . ?
C59 C60 C61 C62 176.5(3) . . . . ?
C60 C61 C62 N10 -172.3(3) . . . . ?
N9 C61 C62 N10 3.8(5) . . . . ?
C71 C63 C64 C68 -1.4(5) . . . . ?
N10 C63 C64 C68 -175.3(3) . . . . ?
C71 C63 C64 C65 178.9(3) . . . . ?
N10 C63 C64 C65 5.0(5) . . . . ?
C68 C64 C65 C66 -110.4(4) . . . . ?
C63 C64 C65 C66 69.2(5) . . . . ?
C68 C64 C65 C67 119.6(4) . . . . ?
C63 C64 C65 C67 -60.8(5) . . . . ?
C63 C64 C68 C69 0.6(5) . . . . ?
C65 C64 C68 C69 -179.7(3) . . . . ?
C64 C68 C69 C70 -0.1(5) . . . . ?
C68 C69 C70 C71 0.3(6) . . . . ?
C69 C70 C71 C63 -1.0(5) . . . . ?
C69 C70 C71 C72 177.7(3) . . . . ?
C64 C63 C71 C70 1.6(5) . . . . ?
N10 C63 C71 C70 175.3(3) . . . . ?
C64 C63 C71 C72 -177.0(3) . . . . ?
N10 C63 C71 C72 -3.4(5) . . . . ?
C70 C71 C72 C73 48.4(4) . . . . ?
C63 C71 C72 C73 -133.0(3) . . . . ?
C70 C71 C72 C74 -75.0(4) . . . . ?
C63 C71 C72 C74 103.7(4) . . . . ?
N4 C21 Li1 N7 31.9(4) . . . . ?
C22 C21 Li1 N7 126.4(4) . . . . ?
C20 C21 Li1 N7 -98.3(4) . . . . ?
C22 C21 Li1 N4 94.5(4) . . . . ?
C20 C21 Li1 N4 -130.2(3) . . . . ?
N4 C21 Li1 N8 -101.2(4) . . . . ?
C22 C21 Li1 N8 -6.6(5) . . . . ?
C20 C21 Li1 N8 128.6(3) . . . . ?
N4 C21 Li1 N3 148.8(3) . . . . ?
C22 C21 Li1 N3 -116.6(3) . . . . ?
C20 C21 Li1 N3 18.65(19) . . . . ?
N4 C21 Li1 C54 3.9(7) . . . . ?
C22 C21 Li1 C54 98.4(8) . . . . ?
C20 C21 Li1 C54 -126.3(7) . . . . ?
N4 C21 Li1 Li2 20.7(2) . . . . ?
C22 C21 Li1 Li2 115.2(3) . . . . ?
C20 C21 Li1 Li2 -109.5(2) . . . . ?
N4 C21 Li1 C55 -60.4(4) . . . . ?
C22 C21 Li1 C55 34.2(6) . . . . ?
C20 C21 Li1 C55 169.4(4) . . . . ?
N4 C21 Li1 C20 130.2(3) . . . . ?
C22 C21 Li1 C20 -135.3(4) . . . . ?
C53 C54 Li1 N7 78.8(4) . . . . ?
C55 C54 Li1 N7 -140.7(3) . . . . ?
N7 C54 Li1 N4 45.9(3) . . . . ?
C53 C54 Li1 N4 124.7(4) . . . . ?
C55 C54 Li1 N4 -94.7(3) . . . . ?
N7 C54 Li1 N8 161.7(3) . . . . ?
C53 C54 Li1 N8 -119.5(4) . . . . ?
C55 C54 Li1 N8 21.1(2) . . . . ?
N7 C54 Li1 N3 -91.3(4) . . . . ?
C53 C54 Li1 N3 -12.5(6) . . . . ?
C55 C54 Li1 N3 128.0(4) . . . . ?
N7 C54 Li1 C21 43.3(7) . . . . ?
C53 C54 Li1 C21 122.1(7) . . . . ?
C55 C54 Li1 C21 -97.3(7) . . . . ?
N7 C54 Li1 Li2 26.4(2) . . . . ?
C53 C54 Li1 Li2 105.2(4) . . . . ?
C55 C54 Li1 Li2 -114.2(3) . . . . ?
N7 C54 Li1 C55 140.7(3) . . . . ?
C53 C54 Li1 C55 -140.5(5) . . . . ?
N7 C54 Li1 C20 -43.9(6) . . . . ?
C53 C54 Li1 C20 34.9(8) . . . . ?
C55 C54 Li1 C20 175.4(6) . . . . ?
N8 C55 Li1 N7 166.9(3) . . . . ?
C54 C55 Li1 N7 22.54(19) . . . . ?
N8 C55 Li1 N4 -108.8(4) . . . . ?
C54 C55 Li1 N4 106.9(3) . . . . ?
C54 C55 Li1 N8 -144.3(3) . . . . ?
N8 C55 Li1 N3 54.7(5) . . . . ?
C54 C55 Li1 N3 -89.6(5) . . . . ?
N8 C55 Li1 C21 -75.2(4) . . . . ?
C54 C55 Li1 C21 140.5(4) . . . . ?
N8 C55 Li1 C54 144.3(3) . . . . ?
N8 C55 Li1 Li2 -152.3(3) . . . . ?
C54 C55 Li1 Li2 63.4(2) . . . . ?
N8 C55 Li1 C20 -19(2) . . . . ?
C54 C55 Li1 C20 -163(2) . . . . ?
C21 C20 Li1 N7 108.8(4) . . . . ?
N3 C20 Li1 N7 -102.6(4) . . . . ?
C21 C20 Li1 N4 29.04(19) . . . . ?
N3 C20 Li1 N4 177.6(3) . . . . ?
C21 C20 Li1 N8 -81.1(4) . . . . ?
N3 C20 Li1 N8 67.5(4) . . . . ?
C21 C20 Li1 N3 -148.6(3) . . . . ?
N3 C20 Li1 C21 148.6(3) . . . . ?
C21 C20 Li1 C54 135.8(6) . . . . ?
N3 C20 Li1 C54 -75.6(6) . . . . ?
C21 C20 Li1 Li2 68.4(2) . . . . ?
N3 C20 Li1 Li2 -143.0(3) . . . . ?
C21 C20 Li1 C55 -65(2) . . . . ?
N3 C20 Li1 C55 83(2) . . . . ?
N7 Li1 Li2 N6 -58.0(3) . . . . ?
N4 Li1 Li2 N6 125.5(4) . . . . ?
N8 Li1 Li2 N6 -121.9(3) . . . . ?
N3 Li1 Li2 N6 58.3(4) . . . . ?
C21 Li1 Li2 N6 111.0(3) . . . . ?
C54 Li1 Li2 N6 -75.4(3) . . . . ?
C55 Li1 Li2 N6 -104.7(3) . . . . ?
C20 Li1 Li2 N6 80.3(3) . . . . ?
N7 Li1 Li2 N5 114.1(4) . . . . ?
N4 Li1 Li2 N5 -62.4(3) . . . . ?
N8 Li1 Li2 N5 50.2(4) . . . . ?
N3 Li1 Li2 N5 -129.6(3) . . . . ?
C21 Li1 Li2 N5 -76.9(3) . . . . ?
C54 Li1 Li2 N5 96.6(3) . . . . ?
C55 Li1 Li2 N5 67.4(3) . . . . ?
C20 Li1 Li2 N5 -107.7(3) . . . . ?
N7 Li1 Li2 N4 176.5(3) . . . . ?
N8 Li1 Li2 N4 112.6(4) . . . . ?
N3 Li1 Li2 N4 -67.3(3) . . . . ?
C21 Li1 Li2 N4 -14.55(16) . . . . ?
C54 Li1 Li2 N4 159.0(3) . . . . ?
C55 Li1 Li2 N4 129.8(3) . . . . ?
C20 Li1 Li2 N4 -45.29(19) . . . . ?
N4 Li1 Li2 N7 -176.5(3) . . . . ?
N8 Li1 Li2 N7 -63.9(3) . . . . ?
N3 Li1 Li2 N7 116.3(3) . . . . ?
C21 Li1 Li2 N7 169.0(3) . . . . ?
C54 Li1 Li2 N7 -17.45(15) . . . . ?
C55 Li1 Li2 N7 -46.73(19) . . . . ?
C20 Li1 Li2 N7 138.2(3) . . . . ?
N7 Li1 Li2 C50 -40.69(19) . . . . ?
N4 Li1 Li2 C50 142.8(3) . . . . ?
N8 Li1 Li2 C50 -104.6(3) . . . . ?
N3 Li1 Li2 C50 75.6(3) . . . . ?
C21 Li1 Li2 C50 128.3(2) . . . . ?
C54 Li1 Li2 C50 -58.1(2) . . . . ?
C55 Li1 Li2 C50 -87.4(2) . . . . ?
C20 Li1 Li2 C50 97.5(2) . . . . ?
N7 Li1 Li2 C25 130.2(3) . . . . ?
N4 Li1 Li2 C25 -46.30(19) . . . . ?
N8 Li1 Li2 C25 66.3(3) . . . . ?
N3 Li1 Li2 C25 -113.6(3) . . . . ?
C21 Li1 Li2 C25 -60.9(2) . . . . ?
C54 Li1 Li2 C25 112.7(2) . . . . ?
C55 Li1 Li2 C25 83.5(2) . . . . ?
C20 Li1 Li2 C25 -91.6(2) . . . . ?
N7 Li1 Li2 C24 149.3(3) . . . . ?
N4 Li1 Li2 C24 -27.16(15) . . . . ?
N8 Li1 Li2 C24 85.4(3) . . . . ?
N3 Li1 Li2 C24 -94.4(3) . . . . ?
C21 Li1 Li2 C24 -41.71(16) . . . . ?
C54 Li1 Li2 C24 131.9(2) . . . . ?
C55 Li1 Li2 C24 102.6(2) . . . . ?
C20 Li1 Li2 C24 -72.46(19) . . . . ?
N7 Li1 Li2 C51 -22.06(14) . . . . ?
N4 Li1 Li2 C51 161.5(3) . . . . ?
N8 Li1 Li2 C51 -86.0(3) . . . . ?
N3 Li1 Li2 C51 94.2(3) . . . . ?
C21 Li1 Li2 C51 146.9(2) . . . . ?
C54 Li1 Li2 C51 -39.51(15) . . . . ?
C55 Li1 Li2 C51 -68.79(18) . . . . ?
C20 Li1 Li2 C51 116.2(2) . . . . ?
C51 C50 Li2 N6 -178.1(4) . . . . ?
N6 C50 Li2 N5 72.1(5) . . . . ?
C51 C50 Li2 N5 -105.9(5) . . . . ?
N6 C50 Li2 N4 -103.2(5) . . . . ?
C51 C50 Li2 N4 78.7(4) . . . . ?
N6 C50 Li2 N7 179.2(4) . . . . ?
C51 C50 Li2 N7 1.2(2) . . . . ?
N6 C50 Li2 Li1 -144.7(4) . . . . ?
C51 C50 Li2 Li1 37.3(3) . . . . ?
N6 C50 Li2 C25 79.2(12) . . . . ?
C51 C50 Li2 C25 -98.9(12) . . . . ?
N6 C50 Li2 C24 -111.1(10) . . . . ?
C51 C50 Li2 C24 70.8(9) . . . . ?
N6 C50 Li2 C51 178.1(4) . . . . ?
N5 C25 Li2 N6 47.2(6) . . . . ?
C24 C25 Li2 N6 -128.8(6) . . . . ?
C24 C25 Li2 N5 -176.0(4) . . . . ?
N5 C25 Li2 N4 172.0(3) . . . . ?
C24 C25 Li2 N4 -4.0(2) . . . . ?
N5 C25 Li2 N7 -102.0(4) . . . . ?
C24 C25 Li2 N7 82.0(3) . . . . ?
N5 C25 Li2 Li1 -146.5(4) . . . . ?
C24 C25 Li2 Li1 37.5(3) . . . . ?
N5 C25 Li2 C50 -10.0(11) . . . . ?
C24 C25 Li2 C50 174.0(12) . . . . ?
N5 C25 Li2 C24 176.0(4) . . . . ?
N5 C25 Li2 C51 -86.3(5) . . . . ?
C24 C25 Li2 C51 97.7(5) . . . . ?
N4 C24 Li2 N6 -64.1(7) . . . . ?
C23 C24 Li2 N6 -60.3(11) . . . . ?
C25 C24 Li2 N6 108.8(7) . . . . ?
N4 C24 Li2 N5 -170.7(3) . . . . ?
C23 C24 Li2 N5 -166.9(7) . . . . ?
C25 C24 Li2 N5 2.2(2) . . . . ?
C23 C24 Li2 N4 3.8(7) . . . . ?
C25 C24 Li2 N4 172.9(4) . . . . ?
N4 C24 Li2 N7 73.3(3) . . . . ?
C23 C24 Li2 N7 77.2(8) . . . . ?
C25 C24 Li2 N7 -113.7(3) . . . . ?
N4 C24 Li2 Li1 47.7(2) . . . . ?
C23 C24 Li2 Li1 51.6(7) . . . . ?
C25 C24 Li2 Li1 -139.4(3) . . . . ?
N4 C24 Li2 C50 11.8(8) . . . . ?
C23 C24 Li2 C50 15.6(14) . . . . ?
C25 C24 Li2 C50 -175.3(9) . . . . ?
N4 C24 Li2 C25 -172.9(4) . . . . ?
C23 C24 Li2 C25 -169.1(8) . . . . ?
N4 C24 Li2 C51 60.9(4) . . . . ?
C23 C24 Li2 C51 64.7(9) . . . . ?
C25 C24 Li2 C51 -126.2(4) . . . . ?
N7 C51 Li2 N6 178.9(3) . . . . ?
C52 C51 Li2 N6 -139.2(6) . . . . ?
C50 C51 Li2 N6 1.0(2) . . . . ?
N7 C51 Li2 N5 -71.5(4) . . . . ?
C52 C51 Li2 N5 -29.7(8) . . . . ?
C50 C51 Li2 N5 110.6(4) . . . . ?
N7 C51 Li2 N4 54.1(3) . . . . ?
C52 C51 Li2 N4 95.9(6) . . . . ?
C50 C51 Li2 N4 -123.8(3) . . . . ?
C52 C51 Li2 N7 41.9(6) . . . . ?
C50 C51 Li2 N7 -177.9(4) . . . . ?
N7 C51 Li2 Li1 36.9(2) . . . . ?
C52 C51 Li2 Li1 78.7(6) . . . . ?
C50 C51 Li2 Li1 -141.0(3) . . . . ?
N7 C51 Li2 C50 177.9(4) . . . . ?
C52 C51 Li2 C50 -140.3(6) . . . . ?
N7 C51 Li2 C25 -28.2(5) . . . . ?
C52 C51 Li2 C25 13.6(9) . . . . ?
C50 C51 Li2 C25 153.9(5) . . . . ?
N7 C51 Li2 C24 24.1(4) . . . . ?
C52 C51 Li2 C24 65.9(7) . . . . ?
C50 C51 Li2 C24 -153.8(4) . . . . ?
C14 C13 N1 C9 -173.5(3) . . . . ?
C8 C9 N1 C13 74.9(4) . . . . ?
C4 C9 N1 C13 -109.8(4) . . . . ?
C16 C17 N2 C14 -0.1(4) . . . . ?
C18 C17 N2 C14 -175.0(3) . . . . ?
C15 C14 N2 C17 0.0(4) . . . . ?
C13 C14 N2 C17 -176.7(3) . . . . ?
C17 C18 N3 C19 63.1(4) . . . . ?
C17 C18 N3 C20 -177.8(3) . . . . ?
C17 C18 N3 Li1 -67.3(4) . . . . ?
C21 C20 N3 C19 -82.5(3) . . . . ?
Li1 C20 N3 C19 -112.7(3) . . . . ?
C21 C20 N3 C18 157.5(3) . . . . ?
Li1 C20 N3 C18 127.3(3) . . . . ?
C21 C20 N3 Li1 30.2(3) . . . . ?
N7 Li1 N3 C19 -145.1(3) . . . . ?
N4 Li1 N3 C19 109.6(3) . . . . ?
N8 Li1 N3 C19 -25.3(4) . . . . ?
C21 Li1 N3 C19 93.2(2) . . . . ?
C54 Li1 N3 C19 -104.4(4) . . . . ?
Li2 Li1 N3 C19 154.5(3) . . . . ?
C55 Li1 N3 C19 -56.4(6) . . . . ?
C20 Li1 N3 C19 111.6(3) . . . . ?
N7 Li1 N3 C18 -14.6(5) . . . . ?
N4 Li1 N3 C18 -119.9(3) . . . . ?
N8 Li1 N3 C18 105.2(4) . . . . ?
C21 Li1 N3 C18 -136.3(3) . . . . ?
C54 Li1 N3 C18 26.1(5) . . . . ?
Li2 Li1 N3 C18 -75.0(4) . . . . ?
C55 Li1 N3 C18 74.1(6) . . . . ?
C20 Li1 N3 C18 -117.9(3) . . . . ?
N7 Li1 N3 C20 103.3(4) . . . . ?
N4 Li1 N3 C20 -2.0(3) . . . . ?
N8 Li1 N3 C20 -136.9(3) . . . . ?
C21 Li1 N3 C20 -18.4(2) . . . . ?
C54 Li1 N3 C20 144.0(3) . . . . ?
Li2 Li1 N3 C20 42.9(3) . . . . ?
C55 Li1 N3 C20 -168.0(5) . . . . ?
C22 C21 N4 C24 1.3(4) . . . . ?
C20 C21 N4 C24 -179.9(3) . . . . ?
Li1 C21 N4 C24 121.2(3) . . . . ?
C22 C21 N4 Li2 176.8(5) . . . . ?
C20 C21 N4 Li2 -4.5(7) . . . . ?
Li1 C21 N4 Li2 -63.4(5) . . . . ?
C22 C21 N4 Li1 -119.9(3) . . . . ?
C20 C21 N4 Li1 58.9(3) . . . . ?
C23 C24 N4 C21 -0.8(4) . . . . ?
C25 C24 N4 C21 169.8(3) . . . . ?
Li2 C24 N4 C21 177.7(3) . . . . ?
C23 C24 N4 Li2 -178.4(3) . . . . ?
C25 C24 N4 Li2 -7.9(4) . . . . ?
C23 C24 N4 Li1 97.3(3) . . . . ?
C25 C24 N4 Li1 -92.2(4) . . . . ?
Li2 C24 N4 Li1 -84.3(3) . . . . ?
N6 Li2 N4 C21 -28.5(8) . . . . ?
N5 Li2 N4 C21 -167.7(5) . . . . ?
N7 Li2 N4 C21 68.8(6) . . . . ?
Li1 Li2 N4 C21 66.0(5) . . . . ?
C50 Li2 N4 C21 9.3(8) . . . . ?
C25 Li2 N4 C21 -171.3(5) . . . . ?
C24 Li2 N4 C21 -175.5(6) . . . . ?
C51 Li2 N4 C21 45.0(7) . . . . ?
N6 Li2 N4 C24 147.0(4) . . . . ?
N5 Li2 N4 C24 7.8(3) . . . . ?
N7 Li2 N4 C24 -115.7(3) . . . . ?
Li1 Li2 N4 C24 -118.5(3) . . . . ?
C50 Li2 N4 C24 -175.2(3) . . . . ?
C25 Li2 N4 C24 4.1(2) . . . . ?
C51 Li2 N4 C24 -139.5(3) . . . . ?
N6 Li2 N4 Li1 -94.5(4) . . . . ?
N5 Li2 N4 Li1 126.3(3) . . . . ?
N7 Li2 N4 Li1 2.8(3) . . . . ?
C50 Li2 N4 Li1 -56.7(4) . . . . ?
C25 Li2 N4 Li1 122.7(2) . . . . ?
C24 Li2 N4 Li1 118.5(3) . . . . ?
C51 Li2 N4 Li1 -21.0(3) . . . . ?
N7 Li1 N4 C21 -155.8(3) . . . . ?
N8 Li1 N4 C21 103.8(4) . . . . ?
N3 Li1 N4 C21 -27.6(3) . . . . ?
C54 Li1 N4 C21 -178.2(3) . . . . ?
Li2 Li1 N4 C21 -153.0(3) . . . . ?
C55 Li1 N4 C21 143.2(3) . . . . ?
C20 Li1 N4 C21 -28.9(2) . . . . ?
N7 Li1 N4 C24 96.7(3) . . . . ?
N8 Li1 N4 C24 -3.7(5) . . . . ?
N3 Li1 N4 C24 -135.1(3) . . . . ?
C21 Li1 N4 C24 -107.5(3) . . . . ?
C54 Li1 N4 C24 74.3(4) . . . . ?
Li2 Li1 N4 C24 99.5(3) . . . . ?
C55 Li1 N4 C24 35.6(4) . . . . ?
C20 Li1 N4 C24 -136.4(3) . . . . ?
N7 Li1 N4 Li2 -2.8(3) . . . . ?
N8 Li1 N4 Li2 -103.2(4) . . . . ?
N3 Li1 N4 Li2 125.4(3) . . . . ?
C21 Li1 N4 Li2 153.0(3) . . . . ?
C54 Li1 N4 Li2 -25.2(3) . . . . ?
C55 Li1 N4 Li2 -63.9(3) . . . . ?
C20 Li1 N4 Li2 124.1(2) . . . . ?
C24 C25 N5 C26 -173.7(3) . . . . ?
Li2 C25 N5 C26 -178.3(4) . . . . ?
C24 C25 N5 Li2 4.6(4) . . . . ?
C27 C26 N5 C25 82.8(4) . . . . ?
C34 C26 N5 C25 -99.7(4) . . . . ?
C27 C26 N5 Li2 -94.9(5) . . . . ?
C34 C26 N5 Li2 82.6(5) . . . . ?
N6 Li2 N5 C25 -151.2(4) . . . . ?
N4 Li2 N5 C25 -6.9(3) . . . . ?
N7 Li2 N5 C25 95.8(4) . . . . ?
Li1 Li2 N5 C25 37.5(4) . . . . ?
C50 Li2 N5 C25 176.5(4) . . . . ?
C24 Li2 N5 C25 -2.4(2) . . . . ?
C51 Li2 N5 C25 129.4(4) . . . . ?
N6 Li2 N5 C26 26.6(6) . . . . ?
N4 Li2 N5 C26 170.9(3) . . . . ?
N7 Li2 N5 C26 -86.4(5) . . . . ?
Li1 Li2 N5 C26 -144.7(3) . . . . ?
C50 Li2 N5 C26 -5.7(7) . . . . ?
C25 Li2 N5 C26 177.8(5) . . . . ?
C24 Li2 N5 C26 175.4(4) . . . . ?
C51 Li2 N5 C26 -52.8(6) . . . . ?
C51 C50 N6 C49 -169.6(3) . . . . ?
Li2 C50 N6 C49 -171.9(4) . . . . ?
C51 C50 N6 Li2 2.2(4) . . . . ?
C45 C49 N6 C50 -115.6(4) . . . . ?
C41 C49 N6 C50 69.0(4) . . . . ?
C45 C49 N6 Li2 75.2(5) . . . . ?
C41 C49 N6 Li2 -100.3(4) . . . . ?
N5 Li2 N6 C50 -130.4(4) . . . . ?
N4 Li2 N6 C50 103.6(4) . . . . ?
N7 Li2 N6 C50 -0.7(3) . . . . ?
Li1 Li2 N6 C50 40.7(4) . . . . ?
C25 Li2 N6 C50 -154.9(5) . . . . ?
C24 Li2 N6 C50 140.9(6) . . . . ?
C51 Li2 N6 C50 -1.2(2) . . . . ?
N5 Li2 N6 C49 39.6(6) . . . . ?
N4 Li2 N6 C49 -86.4(5) . . . . ?
N7 Li2 N6 C49 169.3(3) . . . . ?
Li1 Li2 N6 C49 -149.3(3) . . . . ?
C50 Li2 N6 C49 170.0(5) . . . . ?
C25 Li2 N6 C49 15.1(8) . . . . ?
C24 Li2 N6 C49 -49.1(9) . . . . ?
C51 Li2 N6 C49 168.8(4) . . . . ?
C53 C54 N7 C51 0.3(4) . . . . ?
C55 C54 N7 C51 -177.0(3) . . . . ?
Li1 C54 N7 C51 138.0(3) . . . . ?
C53 C54 N7 Li2 145.8(4) . . . . ?
C55 C54 N7 Li2 -31.5(6) . . . . ?
Li1 C54 N7 Li2 -76.5(5) . . . . ?
C53 C54 N7 Li1 -137.7(3) . . . . ?
C55 C54 N7 Li1 45.0(3) . . . . ?
C52 C51 N7 C54 -0.3(4) . . . . ?
C50 C51 N7 C54 163.1(3) . . . . ?
Li2 C51 N7 C54 160.8(3) . . . . ?
C52 C51 N7 Li2 -161.1(3) . . . . ?
C50 C51 N7 Li2 2.3(4) . . . . ?
C52 C51 N7 Li1 112.7(4) . . . . ?
C50 C51 N7 Li1 -83.9(4) . . . . ?
Li2 C51 N7 Li1 -86.2(4) . . . . ?
N6 Li2 N7 C54 -146.7(4) . . . . ?
N5 Li2 N7 C54 -14.8(7) . . . . ?
N4 Li2 N7 C54 78.9(5) . . . . ?
Li1 Li2 N7 C54 81.7(5) . . . . ?
C50 Li2 N7 C54 -147.1(5) . . . . ?
C25 Li2 N7 C54 17.5(6) . . . . ?
C24 Li2 N7 C54 50.4(6) . . . . ?
C51 Li2 N7 C54 -145.8(6) . . . . ?
N6 Li2 N7 C51 -0.9(3) . . . . ?
N5 Li2 N7 C51 131.1(3) . . . . ?
N4 Li2 N7 C51 -135.3(3) . . . . ?
Li1 Li2 N7 C51 -132.4(3) . . . . ?
C50 Li2 N7 C51 -1.2(2) . . . . ?
C25 Li2 N7 C51 163.4(3) . . . . ?
C24 Li2 N7 C51 -163.7(3) . . . . ?
N6 Li2 N7 Li1 131.5(3) . . . . ?
N5 Li2 N7 Li1 -96.5(4) . . . . ?
N4 Li2 N7 Li1 -2.8(3) . . . . ?
C50 Li2 N7 Li1 131.2(2) . . . . ?
C25 Li2 N7 Li1 -64.2(3) . . . . ?
C24 Li2 N7 Li1 -31.3(3) . . . . ?
C51 Li2 N7 Li1 132.4(3) . . . . ?
N4 Li1 N7 C54 -143.1(3) . . . . ?
N8 Li1 N7 C54 -16.1(3) . . . . ?
N3 Li1 N7 C54 115.7(4) . . . . ?
C21 Li1 N7 C54 -160.1(4) . . . . ?
Li2 Li1 N7 C54 -145.8(3) . . . . ?
C55 Li1 N7 C54 -23.1(2) . . . . ?
C20 Li1 N7 C54 157.7(3) . . . . ?
N4 Li1 N7 C51 100.0(4) . . . . ?
N8 Li1 N7 C51 -133.0(3) . . . . ?
N3 Li1 N7 C51 -1.2(6) . . . . ?
C21 Li1 N7 C51 82.9(5) . . . . ?
C54 Li1 N7 C51 -117.0(4) . . . . ?
Li2 Li1 N7 C51 97.2(4) . . . . ?
C55 Li1 N7 C51 -140.1(3) . . . . ?
C20 Li1 N7 C51 40.7(5) . . . . ?
N4 Li1 N7 Li2 2.7(3) . . . . ?
N8 Li1 N7 Li2 129.7(3) . . . . ?
N3 Li1 N7 Li2 -98.5(4) . . . . ?
C21 Li1 N7 Li2 -14.3(4) . . . . ?
C54 Li1 N7 Li2 145.8(3) . . . . ?
C55 Li1 N7 Li2 122.7(2) . . . . ?
C20 Li1 N7 Li2 -56.5(3) . . . . ?
C54 C55 N8 C56 -76.8(3) . . . . ?
Li1 C55 N8 C56 -113.1(3) . . . . ?
C54 C55 N8 C57 163.5(3) . . . . ?
Li1 C55 N8 C57 127.2(3) . . . . ?
C54 C55 N8 Li1 36.3(3) . . . . ?
C58 C57 N8 C56 52.4(4) . . . . ?
C58 C57 N8 C55 170.6(3) . . . . ?
C58 C57 N8 Li1 -80.6(4) . . . . ?
N7 Li1 N8 C56 100.6(3) . . . . ?
N4 Li1 N8 C56 -154.6(3) . . . . ?
N3 Li1 N8 C56 -35.3(4) . . . . ?
C21 Li1 N8 C56 -113.3(3) . . . . ?
C54 Li1 N8 C56 91.2(2) . . . . ?
Li2 Li1 N8 C56 144.8(3) . . . . ?
C55 Li1 N8 C56 111.9(3) . . . . ?
C20 Li1 N8 C56 -71.5(5) . . . . ?
N7 Li1 N8 C55 -11.3(3) . . . . ?
N4 Li1 N8 C55 93.5(4) . . . . ?
N3 Li1 N8 C55 -147.3(3) . . . . ?
C21 Li1 N8 C55 134.7(3) . . . . ?
C54 Li1 N8 C55 -20.8(2) . . . . ?
Li2 Li1 N8 C55 32.9(4) . . . . ?
C20 Li1 N8 C55 176.6(4) . . . . ?
N7 Li1 N8 C57 -126.1(3) . . . . ?
N4 Li1 N8 C57 -21.2(5) . . . . ?
N3 Li1 N8 C57 98.0(4) . . . . ?
C21 Li1 N8 C57 20.0(4) . . . . ?
C54 Li1 N8 C57 -135.5(3) . . . . ?
Li2 Li1 N8 C57 -81.8(4) . . . . ?
C55 Li1 N8 C57 -114.7(3) . . . . ?
C20 Li1 N8 C57 61.8(5) . . . . ?
C59 C58 N9 C61 0.1(4) . . . . ?
C57 C58 N9 C61 -178.3(3) . . . . ?
C60 C61 N9 C58 0.0(4) . . . . ?
C62 C61 N9 C58 -176.9(3) . . . . ?
C61 C62 N10 C63 174.5(3) . . . . ?
C71 C63 N10 C62 84.6(4) . . . . ?
C64 C63 N10 C62 -101.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1045800'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT242_complex3            
;
PROBLEM:Low       Ueq as Compared to Neighbors for .....        C36 Check 
RESPONSE: These three B alerts are Probably because of the higher thermal factors of
the isopropyl CH and methyl carbons.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H50 Cl2 N5 O0.50 Pd'
_chemical_formula_weight         750.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.898(6)
_cell_length_b                   10.527(7)
_cell_length_c                   20.359(12)
_cell_angle_alpha                82.68(2)
_cell_angle_beta                 87.07(2)
_cell_angle_gamma                72.53(2)
_cell_volume                     2007(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20021
_cell_measurement_theta_min      1.01
_cell_measurement_theta_max      24.99

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             782
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8392
_exptl_absorpt_correction_T_max  0.9286
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20021
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.01
_diffrn_reflns_theta_max         24.99
_reflns_number_total             6877
_reflns_number_gt                4391
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    sir92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1001P)²+0.4389P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6877
_refine_ls_number_parameters     421
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.1890
_refine_ls_wR_factor_gt          0.1604
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.022
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5343(9) 0.1393(11) 0.3917(6) 0.101(3) Uani 1 1 d . . .
H1A H 0.5813 0.2063 0.3787 0.152 Uiso 1 1 calc R . .
H1B H 0.5556 0.0755 0.3600 0.152 Uiso 1 1 calc R . .
H1C H 0.5665 0.0941 0.4346 0.152 Uiso 1 1 calc R . .
C2 C 0.3746(8) 0.2059(8) 0.3946(4) 0.064(2) Uani 1 1 d . . .
H2 H 0.3451 0.2482 0.3498 0.076 Uiso 1 1 calc R . .
C3 C 0.2978(11) 0.1045(10) 0.4132(6) 0.103(3) Uani 1 1 d . . .
H3A H 0.1977 0.1486 0.4143 0.154 Uiso 1 1 calc R . .
H3B H 0.3277 0.0579 0.4561 0.154 Uiso 1 1 calc R . .
H3C H 0.3184 0.0415 0.3812 0.154 Uiso 1 1 calc R . .
C4 C 0.3361(7) 0.3172(7) 0.4400(3) 0.0480(17) Uani 1 1 d . . .
C5 C 0.3879(8) 0.2940(9) 0.5041(4) 0.064(2) Uani 1 1 d . . .
H5 H 0.4437 0.2084 0.5198 0.076 Uiso 1 1 calc R . .
C6 C 0.3599(9) 0.3917(10) 0.5443(4) 0.070(2) Uani 1 1 d . . .
H6 H 0.3960 0.3723 0.5870 0.084 Uiso 1 1 calc R . .
C7 C 0.2779(8) 0.5202(9) 0.5226(4) 0.063(2) Uani 1 1 d . . .
H7 H 0.2607 0.5868 0.5505 0.076 Uiso 1 1 calc R . .
C8 C 0.2207(7) 0.5515(7) 0.4593(3) 0.0484(17) Uani 1 1 d . . .
C9 C 0.2484(6) 0.4464(7) 0.4192(3) 0.0432(16) Uani 1 1 d . . .
C10 C 0.2185(13) 0.7886(12) 0.4294(8) 0.152(6) Uani 1 1 d . . .
H10A H 0.1600 0.8762 0.4126 0.228 Uiso 1 1 calc R . .
H10B H 0.2978 0.7605 0.3999 0.228 Uiso 1 1 calc R . .
H10C H 0.2519 0.7914 0.4725 0.228 Uiso 1 1 calc R . .
C11 C 0.1343(7) 0.6919(8) 0.4343(4) 0.0560(19) Uani 1 1 d . . .
H11 H 0.1068 0.6890 0.3891 0.067 Uiso 1 1 calc R . .
C12 C -0.0011(10) 0.7391(11) 0.4732(5) 0.108(4) Uani 1 1 d . . .
H12A H -0.0527 0.8283 0.4552 0.162 Uiso 1 1 calc R . .
H12B H 0.0206 0.7389 0.5187 0.162 Uiso 1 1 calc R . .
H12C H -0.0576 0.6800 0.4707 0.162 Uiso 1 1 calc R . .
C13 C 0.0572(6) 0.4733(7) 0.3462(3) 0.0461(17) Uani 1 1 d . . .
H13 H 0.0026 0.4545 0.3825 0.055 Uiso 1 1 calc R . .
C14 C 0.0016(6) 0.5021(7) 0.2819(4) 0.0495(18) Uani 1 1 d . . .
C15 C -0.1300(7) 0.5120(8) 0.2563(4) 0.061(2) Uani 1 1 d . . .
H15 H -0.2092 0.5010 0.2801 0.073 Uiso 1 1 calc R . .
C16 C -0.1191(7) 0.5414(8) 0.1887(4) 0.061(2) Uani 1 1 d . . .
H16 H -0.1905 0.5554 0.1582 0.074 Uiso 1 1 calc R . .
C17 C 0.0188(8) 0.5464(8) 0.1742(4) 0.057(2) Uani 1 1 d . . .
C18 C 0.0777(8) 0.5809(9) 0.1081(4) 0.062(2) Uani 1 1 d . . .
H18A H 0.0176 0.5703 0.0743 0.075 Uiso 1 1 calc R . .
H18B H 0.1707 0.5177 0.1030 0.075 Uiso 1 1 calc R . .
C19 C -0.0472(9) 0.8253(10) 0.1072(5) 0.101(4) Uani 1 1 d . . .
H19A H -0.0347 0.9130 0.0990 0.151 Uiso 1 1 calc R . .
H19B H -0.0790 0.8108 0.1521 0.151 Uiso 1 1 calc R . .
H19C H -0.1165 0.8188 0.0775 0.151 Uiso 1 1 calc R . .
C20 C 0.2068(8) 0.7437(8) 0.1357(4) 0.064(2) Uani 1 1 d . . .
H20A H 0.2204 0.8298 0.1194 0.076 Uiso 1 1 calc R . .
H20B H 0.1782 0.7453 0.1819 0.076 Uiso 1 1 calc R . .
C21 C 0.3429(8) 0.6355(8) 0.1298(4) 0.060(2) Uani 1 1 d . . .
C22 C 0.4406(8) 0.6159(9) 0.0768(4) 0.070(2) Uani 1 1 d . . .
H22 H 0.4385 0.6748 0.0385 0.084 Uiso 1 1 calc R . .
C23 C 0.5389(8) 0.4949(9) 0.0921(4) 0.067(2) Uani 1 1 d . . .
H23 H 0.6163 0.4560 0.0659 0.081 Uiso 1 1 calc R . .
C24 C 0.5028(6) 0.4397(8) 0.1541(3) 0.0501(18) Uani 1 1 d . . .
C25 C 0.5588(7) 0.3162(8) 0.1907(3) 0.0536(19) Uani 1 1 d . . .
H25 H 0.5137 0.3005 0.2308 0.064 Uiso 1 1 calc R . .
C26 C 0.7086(7) 0.0860(8) 0.2140(4) 0.055(2) Uani 1 1 d . . .
C27 C 0.9062(12) 0.1790(12) 0.3397(5) 0.109(4) Uani 1 1 d . . .
H27A H 0.9551 0.2443 0.3423 0.163 Uiso 1 1 calc R . .
H27B H 0.9576 0.0952 0.3637 0.163 Uiso 1 1 calc R . .
H27C H 0.8129 0.2095 0.3586 0.163 Uiso 1 1 calc R . .
C28 C 0.8950(9) 0.1598(10) 0.2668(4) 0.078(3) Uani 1 1 d . . .
H28 H 0.8380 0.2462 0.2448 0.094 Uiso 1 1 calc R . .
C29 C 1.0382(14) 0.1286(17) 0.2335(8) 0.172(7) Uani 1 1 d . . .
H29A H 1.0821 0.1959 0.2400 0.258 Uiso 1 1 calc R . .
H29B H 1.0277 0.1277 0.1870 0.258 Uiso 1 1 calc R . .
H29C H 1.0963 0.0424 0.2523 0.258 Uiso 1 1 calc R . .
C30 C 0.8196(8) 0.0605(8) 0.2585(4) 0.057(2) Uani 1 1 d . . .
C31 C 0.8572(10) -0.0657(9) 0.2957(5) 0.084(3) Uani 1 1 d . . .
H31 H 0.9320 -0.0893 0.3251 0.101 Uiso 1 1 calc R . .
C32 C 0.7848(13) -0.1532(11) 0.2888(6) 0.102(3) Uani 1 1 d . . .
H32 H 0.8101 -0.2356 0.3149 0.122 Uiso 1 1 calc R . .
C33 C 0.6760(11) -0.1269(11) 0.2454(6) 0.096(3) Uani 1 1 d . . .
H33 H 0.6293 -0.1904 0.2422 0.115 Uiso 1 1 calc R . .
C34 C 0.6367(8) -0.0043(11) 0.2063(5) 0.077(3) Uani 1 1 d . . .
C35 C 0.5475(16) -0.044(3) 0.1024(8) 0.273(15) Uani 1 1 d . . .
H35A H 0.6369 -0.0404 0.0831 0.410 Uiso 1 1 calc R . .
H35B H 0.4748 -0.0085 0.0698 0.410 Uiso 1 1 calc R . .
H35C H 0.5527 -0.1357 0.1176 0.410 Uiso 1 1 calc R . .
C36 C 0.5158(10) 0.0306(14) 0.1553(8) 0.126(5) Uani 1 1 d . . .
H36 H 0.5047 0.1235 0.1364 0.152 Uiso 1 1 calc R . .
C37 C 0.3845(16) 0.032(3) 0.1867(12) 0.36(2) Uani 1 1 d . . .
H37A H 0.3683 0.0854 0.2227 0.536 Uiso 1 1 calc R . .
H37B H 0.3867 -0.0585 0.2035 0.536 Uiso 1 1 calc R . .
H37C H 0.3097 0.0682 0.1553 0.536 Uiso 1 1 calc R . .
N1 N 0.1888(5) 0.4737(5) 0.3538(3) 0.0430(13) Uani 1 1 d . . .
N2 N 0.0924(5) 0.5197(5) 0.2323(3) 0.0431(13) Uani 1 1 d . . .
N3 N 0.0907(7) 0.7217(8) 0.0964(3) 0.069(2) Uani 1 1 d D . .
H1N3 H 0.103(9) 0.737(9) 0.0533(12) 0.083 Uiso 1 1 d D . .
N4 N 0.3797(6) 0.5292(6) 0.1774(3) 0.0507(15) Uani 1 1 d . . .
N5 N 0.6688(6) 0.2190(7) 0.1747(3) 0.0609(18) Uani 1 1 d D . .
H1N5 H 0.710(7) 0.221(8) 0.1357(19) 0.073 Uiso 1 1 d D . .
Cl1 Cl 0.49224(19) 0.5031(3) 0.31542(10) 0.0717(6) Uani 1 1 d . . .
Cl2 Cl 0.8583(4) 0.2061(4) 0.04847(14) 0.169(2) Uani 1 1 d . . .
Pd1 Pd 0.28634(5) 0.50730(6) 0.26633(3) 0.0421(2) Uani 1 1 d . . .
O1 O 0.179(2) 1.039(3) 0.0404(11) 0.195(10) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.527(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.489(12) . ?
C2 C4 1.531(10) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.394(10) . ?
C4 C9 1.401(9) . ?
C5 C6 1.350(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.413(9) . ?
C8 C11 1.507(10) . ?
C9 N1 1.443(8) . ?
C10 C11 1.488(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.504(10) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N1 1.321(8) . ?
C13 C14 1.407(9) . ?
C13 H13 0.9300 . ?
C14 N2 1.350(8) . ?
C14 C15 1.398(10) . ?
C15 C16 1.378(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(10) . ?
C16 H16 0.9300 . ?
C17 N2 1.376(8) . ?
C17 C18 1.485(10) . ?
C18 N3 1.514(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.496(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.491(10) . ?
C20 N3 1.522(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N4 1.357(9) . ?
C21 C22 1.404(9) . ?
C22 C23 1.361(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(10) . ?
C24 N4 1.402(8) . ?
C25 N5 1.311(8) . ?
C25 H25 0.9300 . ?
C26 C34 1.375(12) . ?
C26 C30 1.400(10) . ?
C26 N5 1.474(10) . ?
C27 C28 1.536(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C30 1.485(12) . ?
C28 C29 1.502(14) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.397(12) . ?
C31 C32 1.350(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.368(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(14) . ?
C33 H33 0.9300 . ?
C34 C36 1.552(14) . ?
C35 C36 1.383(18) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.42(2) . ?
C36 H36 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
N1 Pd1 2.024(5) . ?
N2 Pd1 2.035(5) . ?
N3 H1N3 0.88(2) . ?
N4 Pd1 2.008(6) . ?
N5 H1N5 0.87(2) . ?
Cl1 Pd1 2.301(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 111.0(8) . . ?
C3 C2 C4 112.4(7) . . ?
C1 C2 C4 111.5(7) . . ?
C3 C2 H2 107.2 . . ?
C1 C2 H2 107.2 . . ?
C4 C2 H2 107.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 117.0(7) . . ?
C5 C4 C2 121.0(7) . . ?
C9 C4 C2 122.0(6) . . ?
C6 C5 C4 122.3(8) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 120.4(7) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 121.0(8) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 117.2(7) . . ?
C7 C8 C11 121.6(7) . . ?
C9 C8 C11 121.2(6) . . ?
C4 C9 C8 122.0(6) . . ?
C4 C9 N1 118.8(6) . . ?
C8 C9 N1 119.1(6) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10 C11 C12 112.0(9) . . ?
C10 C11 C8 112.2(7) . . ?
C12 C11 C8 112.6(7) . . ?
C10 C11 H11 106.5 . . ?
C12 C11 H11 106.5 . . ?
C8 C11 H11 106.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 118.5(6) . . ?
N1 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
N2 C14 C15 110.2(6) . . ?
N2 C14 C13 116.0(6) . . ?
C15 C14 C13 133.8(7) . . ?
C16 C15 C14 106.4(6) . . ?
C16 C15 H15 126.8 . . ?
C14 C15 H15 126.8 . . ?
C15 C16 C17 107.6(6) . . ?
C15 C16 H16 126.2 . . ?
C17 C16 H16 126.2 . . ?
N2 C17 C16 108.7(6) . . ?
N2 C17 C18 124.3(6) . . ?
C16 C17 C18 126.9(7) . . ?
C17 C18 N3 114.3(6) . . ?
C17 C18 H18A 108.7 . . ?
N3 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
N3 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N3 111.1(7) . . ?
C21 C20 H20A 109.4 . . ?
N3 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
N3 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N4 C21 C22 110.1(7) . . ?
N4 C21 C20 120.1(6) . . ?
C22 C21 C20 129.5(7) . . ?
C23 C22 C21 107.3(7) . . ?
C23 C22 H22 126.4 . . ?
C21 C22 H22 126.4 . . ?
C22 C23 C24 107.8(6) . . ?
C22 C23 H23 126.1 . . ?
C24 C23 H23 126.1 . . ?
C25 C24 C23 132.3(6) . . ?
C25 C24 N4 118.8(6) . . ?
C23 C24 N4 108.7(6) . . ?
N5 C25 C24 126.7(6) . . ?
N5 C25 H25 116.7 . . ?
C24 C25 H25 116.7 . . ?
C34 C26 C30 123.8(8) . . ?
C34 C26 N5 119.9(7) . . ?
C30 C26 N5 116.3(7) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 112.7(9) . . ?
C30 C28 C27 112.8(8) . . ?
C29 C28 C27 110.7(10) . . ?
C30 C28 H28 106.7 . . ?
C29 C28 H28 106.7 . . ?
C27 C28 H28 106.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C26 116.2(8) . . ?
C31 C30 C28 120.7(7) . . ?
C26 C30 C28 123.1(7) . . ?
C32 C31 C30 119.8(9) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 123.5(10) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C32 C33 C34 118.9(10) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C26 C34 C33 117.7(8) . . ?
C26 C34 C36 120.9(10) . . ?
C33 C34 C36 121.4(10) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35 C36 C37 113.4(16) . . ?
C35 C36 C34 114.0(10) . . ?
C37 C36 C34 111.6(15) . . ?
C35 C36 H36 105.7 . . ?
C37 C36 H36 105.7 . . ?
C34 C36 H36 105.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 N1 C9 119.9(5) . . ?
C13 N1 Pd1 112.4(4) . . ?
C9 N1 Pd1 127.7(4) . . ?
C14 N2 C17 107.1(6) . . ?
C14 N2 Pd1 112.2(4) . . ?
C17 N2 Pd1 140.5(5) . . ?
C19 N3 C18 112.1(7) . . ?
C19 N3 C20 110.1(8) . . ?
C18 N3 C20 114.5(6) . . ?
C19 N3 H1N3 102(6) . . ?
C18 N3 H1N3 105(6) . . ?
C20 N3 H1N3 112(6) . . ?
C21 N4 C24 106.1(6) . . ?
C21 N4 Pd1 127.6(5) . . ?
C24 N4 Pd1 126.1(5) . . ?
C25 N5 C26 121.6(6) . . ?
C25 N5 H1N5 122(5) . . ?
C26 N5 H1N5 114(5) . . ?
N4 Pd1 N1 175.8(2) . . ?
N4 Pd1 N2 96.9(2) . . ?
N1 Pd1 N2 80.8(2) . . ?
N4 Pd1 Cl1 88.87(17) . . ?
N1 Pd1 Cl1 93.62(16) . . ?
N2 Pd1 Cl1 173.42(15) . . ?

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
C3 C2 C4 C5 74.7(10) . . . . ?
C1 C2 C4 C5 -50.7(10) . . . . ?
C3 C2 C4 C9 -105.7(9) . . . . ?
C1 C2 C4 C9 128.9(8) . . . . ?
C9 C4 C5 C6 -2.2(12) . . . . ?
C2 C4 C5 C6 177.5(8) . . . . ?
C4 C5 C6 C7 -0.3(13) . . . . ?
C5 C6 C7 C8 1.0(13) . . . . ?
C6 C7 C8 C9 0.8(11) . . . . ?
C6 C7 C8 C11 -178.4(7) . . . . ?
C5 C4 C9 C8 4.1(10) . . . . ?
C2 C4 C9 C8 -175.6(7) . . . . ?
C5 C4 C9 N1 -178.1(6) . . . . ?
C2 C4 C9 N1 2.2(10) . . . . ?
C7 C8 C9 C4 -3.5(10) . . . . ?
C11 C8 C9 C4 175.8(6) . . . . ?
C7 C8 C9 N1 178.8(6) . . . . ?
C11 C8 C9 N1 -2.0(9) . . . . ?
C7 C8 C11 C10 63.4(11) . . . . ?
C9 C8 C11 C10 -115.8(10) . . . . ?
C7 C8 C11 C12 -64.1(10) . . . . ?
C9 C8 C11 C12 116.7(8) . . . . ?
N1 C13 C14 N2 4.0(10) . . . . ?
N1 C13 C14 C15 -179.1(8) . . . . ?
N2 C14 C15 C16 -2.1(9) . . . . ?
C13 C14 C15 C16 -179.2(8) . . . . ?
C14 C15 C16 C17 1.1(9) . . . . ?
C15 C16 C17 N2 0.3(9) . . . . ?
C15 C16 C17 C18 -177.0(7) . . . . ?
N2 C17 C18 N3 -74.4(9) . . . . ?
C16 C17 C18 N3 102.5(9) . . . . ?
N3 C20 C21 N4 -96.5(8) . . . . ?
N3 C20 C21 C22 76.1(11) . . . . ?
N4 C21 C22 C23 0.3(10) . . . . ?
C20 C21 C22 C23 -172.9(9) . . . . ?
C21 C22 C23 C24 -0.1(10) . . . . ?
C22 C23 C24 C25 174.5(9) . . . . ?
C22 C23 C24 N4 -0.2(10) . . . . ?
C23 C24 C25 N5 2.5(14) . . . . ?
N4 C24 C25 N5 176.8(7) . . . . ?
C34 C26 C30 C31 0.8(12) . . . . ?
N5 C26 C30 C31 -179.9(7) . . . . ?
C34 C26 C30 C28 -179.3(8) . . . . ?
N5 C26 C30 C28 0.0(11) . . . . ?
C29 C28 C30 C31 76.5(12) . . . . ?
C27 C28 C30 C31 -49.8(11) . . . . ?
C29 C28 C30 C26 -103.4(11) . . . . ?
C27 C28 C30 C26 130.3(9) . . . . ?
C26 C30 C31 C32 -1.9(13) . . . . ?
C28 C30 C31 C32 178.1(9) . . . . ?
C30 C31 C32 C33 1.7(17) . . . . ?
C31 C32 C33 C34 -0.2(17) . . . . ?
C30 C26 C34 C33 0.7(12) . . . . ?
N5 C26 C34 C33 -178.6(7) . . . . ?
C30 C26 C34 C36 -179.3(8) . . . . ?
N5 C26 C34 C36 1.4(12) . . . . ?
C32 C33 C34 C26 -1.0(14) . . . . ?
C32 C33 C34 C36 179.0(10) . . . . ?
C26 C34 C36 C35 112.1(17) . . . . ?
C33 C34 C36 C35 -68(2) . . . . ?
C26 C34 C36 C37 -117.8(17) . . . . ?
C33 C34 C36 C37 62.2(19) . . . . ?
C14 C13 N1 C9 179.1(6) . . . . ?
C14 C13 N1 Pd1 -3.3(8) . . . . ?
C4 C9 N1 C13 99.1(7) . . . . ?
C8 C9 N1 C13 -83.0(8) . . . . ?
C4 C9 N1 Pd1 -78.1(7) . . . . ?
C8 C9 N1 Pd1 99.8(6) . . . . ?
C15 C14 N2 C17 2.3(8) . . . . ?
C13 C14 N2 C17 179.9(6) . . . . ?
C15 C14 N2 Pd1 179.8(5) . . . . ?
C13 C14 N2 Pd1 -2.6(8) . . . . ?
C16 C17 N2 C14 -1.6(8) . . . . ?
C18 C17 N2 C14 175.8(7) . . . . ?
C16 C17 N2 Pd1 -177.9(5) . . . . ?
C18 C17 N2 Pd1 -0.5(12) . . . . ?
C17 C18 N3 C19 -55.1(9) . . . . ?
C17 C18 N3 C20 71.3(8) . . . . ?
C21 C20 N3 C19 175.7(7) . . . . ?
C21 C20 N3 C18 48.3(8) . . . . ?
C22 C21 N4 C24 -0.4(9) . . . . ?
C20 C21 N4 C24 173.5(7) . . . . ?
C22 C21 N4 Pd1 175.9(5) . . . . ?
C20 C21 N4 Pd1 -10.2(11) . . . . ?
C25 C24 N4 C21 -175.1(7) . . . . ?
C23 C24 N4 C21 0.4(9) . . . . ?
C25 C24 N4 Pd1 8.5(10) . . . . ?
C23 C24 N4 Pd1 -176.0(5) . . . . ?
C24 C25 N5 C26 -172.8(7) . . . . ?
C34 C26 N5 C25 79.1(10) . . . . ?
C30 C26 N5 C25 -100.2(8) . . . . ?
C21 N4 Pd1 N1 117(3) . . . . ?
C24 N4 Pd1 N1 -67(3) . . . . ?
C21 N4 Pd1 N2 60.9(7) . . . . ?
C24 N4 Pd1 N2 -123.5(6) . . . . ?
C21 N4 Pd1 Cl1 -115.9(6) . . . . ?
C24 N4 Pd1 Cl1 59.7(6) . . . . ?
C13 N1 Pd1 N4 -56(3) . . . . ?
C9 N1 Pd1 N4 122(3) . . . . ?
C13 N1 Pd1 N2 1.4(5) . . . . ?
C9 N1 Pd1 N2 178.7(6) . . . . ?
C13 N1 Pd1 Cl1 177.9(4) . . . . ?
C9 N1 Pd1 Cl1 -4.8(5) . . . . ?
C14 N2 Pd1 N4 177.2(5) . . . . ?
C17 N2 Pd1 N4 -6.6(8) . . . . ?
C14 N2 Pd1 N1 0.7(5) . . . . ?
C17 N2 Pd1 N1 176.9(8) . . . . ?
C14 N2 Pd1 Cl1 -31.3(17) . . . . ?
C17 N2 Pd1 Cl1 144.9(12) . . . . ?

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
N3 H1N3 Cl2 0.88(2) 2.13(2) 3.006(7) 173(8) 2_665
N5 H1N5 Cl2 0.87(2) 2.24(3) 3.096(6) 167(7) .

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1045801'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H47 N5 Pd'
_chemical_formula_weight         668.20

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.340(5)
_cell_length_b                   15.075(8)
_cell_length_c                   22.169(11)
_cell_angle_alpha                88.651(16)
_cell_angle_beta                 82.564(17)
_cell_angle_gamma                86.454(16)
_cell_volume                     3419(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    40581
_cell_measurement_theta_min      0.93
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7943
_exptl_absorpt_correction_T_max  0.9663
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Brucker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40581
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11837
_reflns_number_gt                7032
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    sir92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0468P)²+0.8730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11837
_refine_ls_number_parameters     775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1389(5) 0.7011(4) 0.1212(2) 0.0552(15) Uani 1 1 d . . .
H1 H 1.1826 0.6830 0.1539 0.066 Uiso 1 1 calc R . .
C2 C 1.2099(5) 0.7205(4) 0.0651(2) 0.0528(14) Uani 1 1 d . . .
C3 C 1.3392(5) 0.7066(4) 0.0398(2) 0.0603(16) Uani 1 1 d . . .
H3 H 1.4094 0.6855 0.0594 0.072 Uiso 1 1 calc R . .
C4 C 1.3416(5) 0.7307(4) -0.0206(2) 0.0607(16) Uani 1 1 d . . .
H4 H 1.4155 0.7282 -0.0495 0.073 Uiso 1 1 calc R . .
C5 C 1.2166(5) 0.7591(4) -0.0317(2) 0.0469(13) Uani 1 1 d . . .
C6 C 1.1721(5) 0.7880(4) -0.0909(2) 0.0578(16) Uani 1 1 d . . .
H6A H 1.2288 0.7578 -0.1234 0.069 Uiso 1 1 calc R . .
H6B H 1.0847 0.7685 -0.0917 0.069 Uiso 1 1 calc R . .
C7 C 1.3022(7) 0.9172(5) -0.1084(3) 0.105(3) Uani 1 1 d . . .
H7A H 1.3597 0.8852 -0.1390 0.157 Uiso 1 1 calc R . .
H7B H 1.3348 0.9091 -0.0698 0.157 Uiso 1 1 calc R . .
H7C H 1.2979 0.9793 -0.1191 0.157 Uiso 1 1 calc R . .
C8 C 1.0829(6) 0.9321(4) -0.0582(3) 0.0686(18) Uani 1 1 d . . .
H8A H 1.0881 0.9951 -0.0673 0.082 Uiso 1 1 calc R . .
H8B H 1.1135 0.9208 -0.0190 0.082 Uiso 1 1 calc R . .
C9 C 0.9434(6) 0.9102(4) -0.0531(2) 0.0602(16) Uani 1 1 d . . .
C10 C 0.8436(7) 0.9517(5) -0.0813(3) 0.082(2) Uani 1 1 d . . .
H10 H 0.8536 0.9970 -0.1106 0.098 Uiso 1 1 calc R . .
C11 C 0.7285(7) 0.9160(5) -0.0596(3) 0.082(2) Uani 1 1 d . . .
H11 H 0.6464 0.9320 -0.0707 0.099 Uiso 1 1 calc R . .
C12 C 0.7592(6) 0.8507(4) -0.0174(3) 0.0598(16) Uani 1 1 d . . .
C13 C 0.6879(5) 0.7959(4) 0.0243(2) 0.0579(15) Uani 1 1 d . . .
H13 H 0.5991 0.7912 0.0228 0.069 Uiso 1 1 calc R . .
C14 C 0.6705(4) 0.6842(4) 0.0980(2) 0.0412(12) Uani 1 1 d . . .
C15 C 0.5877(5) 0.7060(4) 0.1513(2) 0.0515(14) Uani 1 1 d . . .
C16 C 0.5076(6) 0.6428(5) 0.1781(3) 0.0629(17) Uani 1 1 d . . .
H16 H 0.4518 0.6563 0.2134 0.076 Uiso 1 1 calc R . .
C17 C 0.5090(6) 0.5605(5) 0.1535(3) 0.0729(19) Uani 1 1 d . . .
H17 H 0.4533 0.5188 0.1718 0.088 Uiso 1 1 calc R . .
C18 C 0.5924(6) 0.5390(4) 0.1016(3) 0.0651(17) Uani 1 1 d . . .
H18 H 0.5928 0.4826 0.0856 0.078 Uiso 1 1 calc R . .
C19 C 0.6761(5) 0.6001(4) 0.0729(2) 0.0510(14) Uani 1 1 d . . .
C20 C 0.8267(7) 0.4841(5) 0.0134(3) 0.100(2) Uani 1 1 d . . .
H20A H 0.8784 0.4776 0.0464 0.150 Uiso 1 1 calc R . .
H20B H 0.8819 0.4747 -0.0244 0.150 Uiso 1 1 calc R . .
H20C H 0.7612 0.4411 0.0182 0.150 Uiso 1 1 calc R . .
C21 C 0.7613(6) 0.5767(4) 0.0136(3) 0.0663(17) Uani 1 1 d . . .
H21 H 0.8305 0.6188 0.0075 0.080 Uiso 1 1 calc R . .
C22 C 0.6833(7) 0.5886(6) -0.0391(3) 0.115(3) Uani 1 1 d . . .
H22A H 0.6426 0.6476 -0.0388 0.172 Uiso 1 1 calc R . .
H22B H 0.6173 0.5460 -0.0356 0.172 Uiso 1 1 calc R . .
H22C H 0.7402 0.5798 -0.0765 0.172 Uiso 1 1 calc R . .
C23 C 0.5512(7) 0.7985(5) 0.2470(3) 0.105(3) Uani 1 1 d . . .
H23A H 0.5476 0.8583 0.2613 0.158 Uiso 1 1 calc R . .
H23B H 0.6189 0.7637 0.2641 0.158 Uiso 1 1 calc R . .
H23C H 0.4687 0.7732 0.2593 0.158 Uiso 1 1 calc R . .
C24 C 0.5804(6) 0.7987(4) 0.1775(3) 0.0662(17) Uani 1 1 d . . .
H24 H 0.6662 0.8229 0.1667 0.079 Uiso 1 1 calc R . .
C25 C 0.4806(7) 0.8612(5) 0.1505(3) 0.099(2) Uani 1 1 d . . .
H25A H 0.4798 0.9190 0.1678 0.149 Uiso 1 1 calc R . .
H25B H 0.3955 0.8384 0.1594 0.149 Uiso 1 1 calc R . .
H25C H 0.5037 0.8655 0.1072 0.149 Uiso 1 1 calc R . .
C26 C 0.9456(5) 0.6992(4) 0.1899(2) 0.0488(14) Uani 1 1 d . . .
C27 C 0.9168(5) 0.6138(4) 0.2124(2) 0.0551(15) Uani 1 1 d . . .
C28 C 0.8636(6) 0.6061(5) 0.2726(3) 0.0726(19) Uani 1 1 d . . .
H28 H 0.8422 0.5505 0.2886 0.087 Uiso 1 1 calc R . .
C29 C 0.8417(6) 0.6786(6) 0.3091(3) 0.082(2) Uani 1 1 d . . .
H29 H 0.8084 0.6717 0.3498 0.098 Uiso 1 1 calc R . .
C30 C 0.8689(6) 0.7620(5) 0.2857(3) 0.079(2) Uani 1 1 d . . .
H30 H 0.8508 0.8111 0.3107 0.095 Uiso 1 1 calc R . .
C31 C 0.9227(5) 0.7739(4) 0.2256(2) 0.0575(15) Uani 1 1 d . . .
C32 C 0.8623(7) 0.9393(5) 0.2254(3) 0.097(2) Uani 1 1 d . . .
H32A H 0.8916 0.9948 0.2084 0.145 Uiso 1 1 calc R . .
H32B H 0.8554 0.9409 0.2689 0.145 Uiso 1 1 calc R . .
H32C H 0.7784 0.9294 0.2134 0.145 Uiso 1 1 calc R . .
C33 C 0.9593(7) 0.8647(4) 0.2022(3) 0.0686(18) Uani 1 1 d . . .
H33 H 0.9638 0.8645 0.1578 0.082 Uiso 1 1 calc R . .
C34 C 1.0943(7) 0.8835(5) 0.2175(3) 0.098(2) Uani 1 1 d . . .
H34A H 1.1169 0.9412 0.2019 0.147 Uiso 1 1 calc R . .
H34B H 1.1574 0.8393 0.1995 0.147 Uiso 1 1 calc R . .
H34C H 1.0936 0.8819 0.2609 0.147 Uiso 1 1 calc R . .
C35 C 0.8466(8) 0.4620(5) 0.1869(3) 0.107(3) Uani 1 1 d . . .
H35A H 0.8718 0.4123 0.1608 0.161 Uiso 1 1 calc R . .
H35B H 0.7628 0.4873 0.1790 0.161 Uiso 1 1 calc R . .
H35C H 0.8416 0.4425 0.2286 0.161 Uiso 1 1 calc R . .
C36 C 0.9481(7) 0.5323(4) 0.1745(3) 0.0741(19) Uani 1 1 d . . .
H36 H 0.9516 0.5508 0.1316 0.089 Uiso 1 1 calc R . .
C37 C 1.0831(7) 0.4886(5) 0.1839(3) 0.105(3) Uani 1 1 d . . .
H37A H 1.1017 0.4375 0.1585 0.158 Uiso 1 1 calc R . .
H37B H 1.0827 0.4708 0.2257 0.158 Uiso 1 1 calc R . .
H37C H 1.1489 0.5305 0.1732 0.158 Uiso 1 1 calc R . .
N1 N 1.0122(4) 0.7080(3) 0.12807(17) 0.0461(11) Uani 1 1 d . . .
N2 N 1.1367(4) 0.7543(3) 0.02231(17) 0.0424(10) Uani 1 1 d . . .
N3 N 1.1703(5) 0.8832(4) -0.1040(2) 0.0690(15) Uani 1 1 d . . .
N4 N 0.8910(4) 0.8473(3) -0.01451(18) 0.0487(11) Uani 1 1 d . . .
N5 N 0.7447(4) 0.7518(3) 0.06503(18) 0.0437(11) Uani 1 1 d . . .
Pd1 Pd 0.94538(4) 0.76483(3) 0.050792(16) 0.03901(13) Uani 1 1 d . . .
C38 C 0.0771(6) 0.3845(4) 0.3647(2) 0.0540(15) Uani 1 1 d . . .
H38 H 0.0702 0.4176 0.3292 0.065 Uiso 1 1 calc R . .
C39 C -0.0159(5) 0.3991(4) 0.4150(2) 0.0513(14) Uani 1 1 d . . .
C40 C -0.1099(6) 0.4656(4) 0.4335(3) 0.0626(16) Uani 1 1 d . . .
H40 H -0.1386 0.5130 0.4101 0.075 Uiso 1 1 calc R . .
C41 C -0.1523(5) 0.4472(4) 0.4936(3) 0.0619(16) Uani 1 1 d . . .
H41 H -0.2162 0.4804 0.5183 0.074 Uiso 1 1 calc R . .
C42 C -0.0836(5) 0.3707(4) 0.5115(2) 0.0519(14) Uani 1 1 d . . .
C43 C -0.0887(6) 0.3282(4) 0.5737(2) 0.0673(18) Uani 1 1 d . . .
H43A H -0.0035 0.3003 0.5785 0.081 Uiso 1 1 calc R . .
H43B H -0.1085 0.3740 0.6041 0.081 Uiso 1 1 calc R . .
C44 C -0.1997(7) 0.2332(5) 0.6482(3) 0.115(3) Uani 1 1 d . . .
H44A H -0.2643 0.1897 0.6549 0.173 Uiso 1 1 calc R . .
H44B H -0.2264 0.2834 0.6737 0.173 Uiso 1 1 calc R . .
H44C H -0.1175 0.2075 0.6579 0.173 Uiso 1 1 calc R . .
C45 C -0.1539(6) 0.1861(5) 0.5422(3) 0.074(2) Uani 1 1 d . . .
H45A H -0.2221 0.1446 0.5508 0.089 Uiso 1 1 calc R . .
H45B H -0.1564 0.2083 0.5009 0.089 Uiso 1 1 calc R . .
C46 C -0.0261(6) 0.1364(4) 0.5447(3) 0.0620(16) Uani 1 1 d . . .
C47 C -0.0021(7) 0.0582(5) 0.5771(3) 0.085(2) Uani 1 1 d . . .
H47 H -0.0634 0.0280 0.6030 0.102 Uiso 1 1 calc R . .
C48 C 0.1284(7) 0.0337(4) 0.5640(3) 0.085(2) Uani 1 1 d . . .
H48 H 0.1725 -0.0156 0.5796 0.103 Uiso 1 1 calc R . .
C49 C 0.1819(6) 0.0966(4) 0.5229(3) 0.0634(17) Uani 1 1 d . . .
C50 C 0.3037(6) 0.1070(4) 0.4883(3) 0.0607(16) Uani 1 1 d . . .
H50 H 0.3755 0.0699 0.4955 0.073 Uiso 1 1 calc R . .
C51 C 0.4484(5) 0.1888(4) 0.4238(3) 0.0526(14) Uani 1 1 d . . .
C52 C 0.5150(6) 0.1456(4) 0.3731(3) 0.0597(16) Uani 1 1 d . . .
C53 C 0.6444(7) 0.1622(5) 0.3560(3) 0.080(2) Uani 1 1 d . . .
H53 H 0.6913 0.1338 0.3225 0.096 Uiso 1 1 calc R . .
C54 C 0.7030(7) 0.2199(5) 0.3880(4) 0.090(2) Uani 1 1 d . . .
H54 H 0.7905 0.2302 0.3761 0.108 Uiso 1 1 calc R . .
C55 C 0.6376(6) 0.2636(4) 0.4374(3) 0.078(2) Uani 1 1 d . . .
H55 H 0.6809 0.3030 0.4582 0.094 Uiso 1 1 calc R . .
C56 C 0.5077(6) 0.2494(4) 0.4565(3) 0.0571(15) Uani 1 1 d . . .
C57 C 0.4696(7) 0.2479(5) 0.5714(3) 0.110(3) Uani 1 1 d . . .
H57A H 0.4224 0.2775 0.6060 0.164 Uiso 1 1 calc R . .
H57B H 0.5618 0.2492 0.5732 0.164 Uiso 1 1 calc R . .
H57C H 0.4459 0.1873 0.5714 0.164 Uiso 1 1 calc R . .
C58 C 0.4361(6) 0.2949(4) 0.5134(3) 0.0701(18) Uani 1 1 d . . .
H58 H 0.3423 0.2908 0.5123 0.084 Uiso 1 1 calc R . .
C59 C 0.4612(8) 0.3915(5) 0.5156(3) 0.104(3) Uani 1 1 d . . .
H59A H 0.4380 0.4211 0.4793 0.156 Uiso 1 1 calc R . .
H59B H 0.5521 0.3977 0.5182 0.156 Uiso 1 1 calc R . .
H59C H 0.4096 0.4176 0.5505 0.156 Uiso 1 1 calc R . .
C60 C 0.4661(9) -0.0137(5) 0.3665(3) 0.125(3) Uani 1 1 d . . .
H60A H 0.4212 -0.0543 0.3451 0.188 Uiso 1 1 calc R . .
H60B H 0.4309 -0.0137 0.4087 0.188 Uiso 1 1 calc R . .
H60C H 0.5575 -0.0317 0.3626 0.188 Uiso 1 1 calc R . .
C61 C 0.4486(7) 0.0792(5) 0.3396(3) 0.084(2) Uani 1 1 d . . .
H61 H 0.3548 0.0962 0.3453 0.101 Uiso 1 1 calc R . .
C62 C 0.4936(8) 0.0786(5) 0.2707(3) 0.112(3) Uani 1 1 d . . .
H62A H 0.4476 0.0355 0.2520 0.168 Uiso 1 1 calc R . .
H62B H 0.5858 0.0634 0.2635 0.168 Uiso 1 1 calc R . .
H62C H 0.4756 0.1364 0.2536 0.168 Uiso 1 1 calc R . .
C63 C 0.2533(6) 0.3074(4) 0.3084(2) 0.0535(15) Uani 1 1 d . . .
C64 C 0.2036(6) 0.2529(4) 0.2666(3) 0.0644(17) Uani 1 1 d . . .
C65 C 0.2740(8) 0.2431(5) 0.2101(3) 0.085(2) Uani 1 1 d . . .
H65 H 0.2432 0.2078 0.1819 0.102 Uiso 1 1 calc R . .
C66 C 0.3876(9) 0.2838(5) 0.1941(3) 0.091(2) Uani 1 1 d . . .
H66 H 0.4329 0.2764 0.1554 0.109 Uiso 1 1 calc R . .
C67 C 0.4354(7) 0.3357(4) 0.2352(3) 0.078(2) Uani 1 1 d . . .
H67 H 0.5141 0.3619 0.2239 0.094 Uiso 1 1 calc R . .
C68 C 0.3695(6) 0.3505(4) 0.2936(2) 0.0590(16) Uani 1 1 d . . .
C69 C 0.5621(6) 0.4230(5) 0.3284(3) 0.103(3) Uani 1 1 d . . .
H69A H 0.5846 0.4633 0.3577 0.154 Uiso 1 1 calc R . .
H69B H 0.5891 0.4453 0.2881 0.154 Uiso 1 1 calc R . .
H69C H 0.6054 0.3658 0.3338 0.154 Uiso 1 1 calc R . .
C70 C 0.4150(6) 0.4145(4) 0.3371(3) 0.0677(18) Uani 1 1 d . . .
H70 H 0.3909 0.3913 0.3784 0.081 Uiso 1 1 calc R . .
C71 C 0.3463(7) 0.5068(4) 0.3331(3) 0.087(2) Uani 1 1 d . . .
H71A H 0.3761 0.5452 0.3617 0.131 Uiso 1 1 calc R . .
H71B H 0.2536 0.5024 0.3424 0.131 Uiso 1 1 calc R . .
H71C H 0.3660 0.5309 0.2927 0.131 Uiso 1 1 calc R . .
C72 C 0.0967(9) 0.1116(6) 0.2954(5) 0.192(6) Uani 1 1 d . . .
H72A H 0.0139 0.0859 0.3057 0.288 Uiso 1 1 calc R . .
H72B H 0.1468 0.1036 0.3289 0.288 Uiso 1 1 calc R . .
H72C H 0.1433 0.0831 0.2601 0.288 Uiso 1 1 calc R . .
C73 C 0.0753(8) 0.2076(5) 0.2823(3) 0.090(2) Uani 1 1 d . . .
H73 H 0.0288 0.2351 0.3192 0.108 Uiso 1 1 calc R . .
C74 C -0.0127(8) 0.2180(6) 0.2336(5) 0.165(5) Uani 1 1 d . . .
H74A H -0.0287 0.2800 0.2246 0.247 Uiso 1 1 calc R . .
H74B H -0.0940 0.1921 0.2474 0.247 Uiso 1 1 calc R . .
H74C H 0.0283 0.1884 0.1976 0.247 Uiso 1 1 calc R . .
N6 N 0.1738(4) 0.3253(3) 0.36623(17) 0.0455(11) Uani 1 1 d . . .
N7 N -0.0015(4) 0.3408(3) 0.46328(18) 0.0481(11) Uani 1 1 d . . .
N8 N -0.1856(5) 0.2623(4) 0.5842(2) 0.0779(16) Uani 1 1 d . . .
N9 N 0.0864(4) 0.1600(3) 0.51222(19) 0.0554(12) Uani 1 1 d . . .
N10 N 0.3162(4) 0.1684(3) 0.44628(19) 0.0510(11) Uani 1 1 d . . .
Pd2 Pd 0.14554(4) 0.24886(3) 0.446717(17) 0.04456(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.296(6) . ?
C1 C2 1.395(7) . ?
C1 H1 0.9300 . ?
C2 N2 1.359(6) . ?
C2 C3 1.386(7) . ?
C3 C4 1.376(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(7) . ?
C4 H4 0.9300 . ?
C5 N2 1.366(6) . ?
C5 C6 1.495(7) . ?
C6 N3 1.456(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N3 1.477(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N3 1.452(7) . ?
C8 C9 1.489(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N4 1.352(6) . ?
C9 C10 1.385(8) . ?
C10 C11 1.363(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(7) . ?
C11 H11 0.9300 . ?
C12 N4 1.370(6) . ?
C12 C13 1.394(7) . ?
C13 N5 1.289(6) . ?
C13 H13 0.9300 . ?
C14 C19 1.392(7) . ?
C14 C15 1.399(7) . ?
C14 N5 1.443(6) . ?
C15 C16 1.374(7) . ?
C15 C24 1.520(8) . ?
C16 C17 1.366(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(7) . ?
C18 H18 0.9300 . ?
C19 C21 1.521(7) . ?
C20 C21 1.513(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.504(8) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.531(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.525(8) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C31 1.382(7) . ?
C26 C27 1.405(7) . ?
C26 N1 1.460(6) . ?
C27 C28 1.382(7) . ?
C27 C36 1.500(8) . ?
C28 C29 1.364(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(7) . ?
C30 H30 0.9300 . ?
C31 C33 1.504(8) . ?
C32 C33 1.512(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.524(8) . ?
C33 H33 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.532(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.543(9) . ?
C36 H36 0.9800 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
N1 Pd1 2.076(4) . ?
N2 Pd1 1.995(4) . ?
N4 Pd1 2.000(4) . ?
N5 Pd1 2.078(4) . ?
C38 N6 1.302(6) . ?
C38 C39 1.386(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.383(7) . ?
C39 N7 1.387(6) . ?
C40 C41 1.376(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(7) . ?
C41 H41 0.9300 . ?
C42 N7 1.345(6) . ?
C42 C43 1.502(7) . ?
C43 N8 1.449(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 N8 1.468(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.484(8) . ?
C45 N8 1.488(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 N9 1.350(6) . ?
C46 C47 1.392(8) . ?
C47 C48 1.373(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.389(8) . ?
C48 H48 0.9300 . ?
C49 N9 1.370(7) . ?
C49 C50 1.403(8) . ?
C50 N10 1.298(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.393(7) . ?
C51 C56 1.397(7) . ?
C51 N10 1.442(6) . ?
C52 C53 1.380(8) . ?
C52 C61 1.508(8) . ?
C53 C54 1.355(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.370(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.383(8) . ?
C55 H55 0.9300 . ?
C56 C58 1.530(8) . ?
C57 C58 1.522(8) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.498(8) . ?
C58 H58 0.9800 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C61 1.519(9) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.539(8) . ?
C61 H61 0.9800 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C68 1.400(8) . ?
C63 C64 1.418(8) . ?
C63 N6 1.451(6) . ?
C64 C65 1.371(8) . ?
C64 C73 1.526(9) . ?
C65 C66 1.361(9) . ?
C65 H65 0.9300 . ?
C66 C67 1.372(9) . ?
C66 H66 0.9300 . ?
C67 C68 1.397(8) . ?
C67 H67 0.9300 . ?
C68 C70 1.517(8) . ?
C69 C70 1.521(8) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C71 1.529(8) . ?
C70 H70 0.9800 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C73 1.478(10) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.498(10) . ?
C73 H73 0.9800 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
N6 Pd2 2.099(4) . ?
N7 Pd2 1.996(4) . ?
N9 Pd2 2.014(4) . ?
N10 Pd2 2.077(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 120.5(5) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
N2 C2 C3 110.0(5) . . ?
N2 C2 C1 114.7(5) . . ?
C3 C2 C1 135.0(5) . . ?
C4 C3 C2 105.4(5) . . ?
C4 C3 H3 127.3 . . ?
C2 C3 H3 127.3 . . ?
C3 C4 C5 109.3(5) . . ?
C3 C4 H4 125.4 . . ?
C5 C4 H4 125.4 . . ?
N2 C5 C4 107.4(4) . . ?
N2 C5 C6 124.6(5) . . ?
C4 C5 C6 127.9(5) . . ?
N3 C6 C5 115.8(5) . . ?
N3 C6 H6A 108.3 . . ?
C5 C6 H6A 108.3 . . ?
N3 C6 H6B 108.3 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 115.2(5) . . ?
N3 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
N3 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
N4 C9 C10 107.9(5) . . ?
N4 C9 C8 123.4(5) . . ?
C10 C9 C8 128.5(6) . . ?
C11 C10 C9 109.3(6) . . ?
C11 C10 H10 125.3 . . ?
C9 C10 H10 125.3 . . ?
C10 C11 C12 105.8(6) . . ?
C10 C11 H11 127.1 . . ?
C12 C11 H11 127.1 . . ?
N4 C12 C11 109.1(5) . . ?
N4 C12 C13 115.3(5) . . ?
C11 C12 C13 135.4(6) . . ?
N5 C13 C12 120.2(5) . . ?
N5 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C19 C14 C15 121.8(5) . . ?
C19 C14 N5 118.3(4) . . ?
C15 C14 N5 119.8(5) . . ?
C16 C15 C14 118.4(5) . . ?
C16 C15 C24 120.2(5) . . ?
C14 C15 C24 121.3(5) . . ?
C17 C16 C15 120.9(6) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 121.3(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 117.3(5) . . ?
C18 C19 C21 120.2(5) . . ?
C14 C19 C21 122.3(5) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C20 110.0(6) . . ?
C22 C21 C19 110.4(5) . . ?
C20 C21 C19 113.8(5) . . ?
C22 C21 H21 107.4 . . ?
C20 C21 H21 107.4 . . ?
C19 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C24 C25 112.1(5) . . ?
C15 C24 C23 112.8(5) . . ?
C25 C24 C23 109.6(6) . . ?
C15 C24 H24 107.4 . . ?
C25 C24 H24 107.4 . . ?
C23 C24 H24 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 122.6(5) . . ?
C31 C26 N1 118.8(5) . . ?
C27 C26 N1 118.4(5) . . ?
C28 C27 C26 117.4(6) . . ?
C28 C27 C36 120.1(6) . . ?
C26 C27 C36 122.3(5) . . ?
C29 C28 C27 121.2(6) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.2(6) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 117.3(6) . . ?
C26 C31 C33 122.4(5) . . ?
C30 C31 C33 120.2(6) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 C32 114.1(6) . . ?
C31 C33 C34 110.3(5) . . ?
C32 C33 C34 109.4(6) . . ?
C31 C33 H33 107.6 . . ?
C32 C33 H33 107.6 . . ?
C34 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C36 C35 113.8(6) . . ?
C27 C36 C37 111.0(6) . . ?
C35 C36 C37 108.4(6) . . ?
C27 C36 H36 107.8 . . ?
C35 C36 H36 107.8 . . ?
C37 C36 H36 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1 N1 C26 117.0(4) . . ?
C1 N1 Pd1 110.3(3) . . ?
C26 N1 Pd1 130.2(3) . . ?
C2 N2 C5 107.8(4) . . ?
C2 N2 Pd1 113.8(3) . . ?
C5 N2 Pd1 137.5(3) . . ?
C8 N3 C6 111.0(4) . . ?
C8 N3 C7 109.5(5) . . ?
C6 N3 C7 111.8(5) . . ?
C9 N4 C12 107.9(5) . . ?
C9 N4 Pd1 138.5(4) . . ?
C12 N4 Pd1 113.0(3) . . ?
C13 N5 C14 115.9(4) . . ?
C13 N5 Pd1 110.8(3) . . ?
C14 N5 Pd1 130.0(3) . . ?
N2 Pd1 N4 98.28(17) . . ?
N2 Pd1 N1 80.30(16) . . ?
N4 Pd1 N1 165.85(17) . . ?
N2 Pd1 N5 166.05(16) . . ?
N4 Pd1 N5 80.38(17) . . ?
N1 Pd1 N5 104.36(16) . . ?
N6 C38 C39 121.3(5) . . ?
N6 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C40 C39 C38 135.9(5) . . ?
C40 C39 N7 109.3(5) . . ?
C38 C39 N7 113.9(5) . . ?
C41 C40 C39 106.0(5) . . ?
C41 C40 H40 127.0 . . ?
C39 C40 H40 127.0 . . ?
C40 C41 C42 108.8(5) . . ?
C40 C41 H41 125.6 . . ?
C42 C41 H41 125.6 . . ?
N7 C42 C41 108.3(5) . . ?
N7 C42 C43 123.1(5) . . ?
C41 C42 C43 128.5(5) . . ?
N8 C43 C42 112.6(5) . . ?
N8 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
N8 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
N8 C44 H44A 109.5 . . ?
N8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N8 116.7(5) . . ?
C46 C45 H45A 108.1 . . ?
N8 C45 H45A 108.1 . . ?
C46 C45 H45B 108.1 . . ?
N8 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
N9 C46 C47 109.2(6) . . ?
N9 C46 C45 123.4(5) . . ?
C47 C46 C45 127.4(6) . . ?
C48 C47 C46 107.5(6) . . ?
C48 C47 H47 126.2 . . ?
C46 C47 H47 126.2 . . ?
C47 C48 C49 106.7(6) . . ?
C47 C48 H48 126.6 . . ?
C49 C48 H48 126.6 . . ?
N9 C49 C48 109.2(6) . . ?
N9 C49 C50 114.7(5) . . ?
C48 C49 C50 135.9(6) . . ?
N10 C50 C49 120.0(5) . . ?
N10 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C56 122.1(5) . . ?
C52 C51 N10 120.3(5) . . ?
C56 C51 N10 117.5(5) . . ?
C53 C52 C51 118.4(6) . . ?
C53 C52 C61 120.9(6) . . ?
C51 C52 C61 120.7(6) . . ?
C54 C53 C52 119.8(6) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 122.1(7) . . ?
C53 C54 H54 119.0 . . ?
C55 C54 H54 119.0 . . ?
C54 C55 C56 120.5(7) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 117.1(6) . . ?
C55 C56 C58 120.5(6) . . ?
C51 C56 C58 122.2(5) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C57 109.8(6) . . ?
C59 C58 C56 112.9(6) . . ?
C57 C58 C56 111.6(5) . . ?
C59 C58 H58 107.4 . . ?
C57 C58 H58 107.4 . . ?
C56 C58 H58 107.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C52 C61 C60 111.0(6) . . ?
C52 C61 C62 113.5(6) . . ?
C60 C61 C62 110.0(6) . . ?
C52 C61 H61 107.3 . . ?
C60 C61 H61 107.3 . . ?
C62 C61 H61 107.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 122.2(5) . . ?
C68 C63 N6 119.4(5) . . ?
C64 C63 N6 118.2(5) . . ?
C65 C64 C63 117.6(6) . . ?
C65 C64 C73 120.2(6) . . ?
C63 C64 C73 122.2(5) . . ?
C66 C65 C64 121.8(7) . . ?
C66 C65 H65 119.1 . . ?
C64 C65 H65 119.1 . . ?
C65 C66 C67 120.1(6) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C68 122.2(6) . . ?
C66 C67 H67 118.9 . . ?
C68 C67 H67 118.9 . . ?
C67 C68 C63 116.2(6) . . ?
C67 C68 C70 122.4(6) . . ?
C63 C68 C70 121.2(5) . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 C69 113.6(5) . . ?
C68 C70 C71 111.7(5) . . ?
C69 C70 C71 109.2(5) . . ?
C68 C70 H70 107.3 . . ?
C69 C70 H70 107.3 . . ?
C71 C70 H70 107.3 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C72 C73 C74 108.0(7) . . ?
C72 C73 C64 112.0(7) . . ?
C74 C73 C64 113.6(6) . . ?
C72 C73 H73 107.7 . . ?
C74 C73 H73 107.7 . . ?
C64 C73 H73 107.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C38 N6 C63 115.8(4) . . ?
C38 N6 Pd2 109.9(3) . . ?
C63 N6 Pd2 131.3(3) . . ?
C42 N7 C39 107.6(4) . . ?
C42 N7 Pd2 137.5(4) . . ?
C39 N7 Pd2 114.2(3) . . ?
C43 N8 C44 109.9(5) . . ?
C43 N8 C45 111.6(5) . . ?
C44 N8 C45 111.9(5) . . ?
C46 N9 C49 107.4(5) . . ?
C46 N9 Pd2 138.4(4) . . ?
C49 N9 Pd2 113.5(4) . . ?
C50 N10 C51 115.8(5) . . ?
C50 N10 Pd2 111.3(4) . . ?
C51 N10 Pd2 128.7(3) . . ?
N7 Pd2 N9 98.56(18) . . ?
N7 Pd2 N10 166.14(17) . . ?
N9 Pd2 N10 80.07(18) . . ?
N7 Pd2 N6 79.96(17) . . ?
N9 Pd2 N6 165.25(17) . . ?
N10 Pd2 N6 104.85(17) . . ?

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
N1 C1 C2 N2 6.0(8) . . . . ?
N1 C1 C2 C3 -167.2(6) . . . . ?
N2 C2 C3 C4 -1.8(7) . . . . ?
C1 C2 C3 C4 171.6(7) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 N2 1.2(7) . . . . ?
C3 C4 C5 C6 -177.5(5) . . . . ?
N2 C5 C6 N3 87.9(6) . . . . ?
C4 C5 C6 N3 -93.6(7) . . . . ?
N3 C8 C9 N4 91.9(7) . . . . ?
N3 C8 C9 C10 -93.4(8) . . . . ?
N4 C9 C10 C11 1.1(8) . . . . ?
C8 C9 C10 C11 -174.3(6) . . . . ?
C9 C10 C11 C12 -0.4(8) . . . . ?
C10 C11 C12 N4 -0.4(8) . . . . ?
C10 C11 C12 C13 173.0(7) . . . . ?
N4 C12 C13 N5 5.1(8) . . . . ?
C11 C12 C13 N5 -168.0(7) . . . . ?
C19 C14 C15 C16 -1.9(8) . . . . ?
N5 C14 C15 C16 173.0(5) . . . . ?
C19 C14 C15 C24 -178.7(5) . . . . ?
N5 C14 C15 C24 -3.7(7) . . . . ?
C14 C15 C16 C17 0.3(9) . . . . ?
C24 C15 C16 C17 177.1(5) . . . . ?
C15 C16 C17 C18 0.9(9) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
C17 C18 C19 C14 -1.1(8) . . . . ?
C17 C18 C19 C21 -176.3(5) . . . . ?
C15 C14 C19 C18 2.3(8) . . . . ?
N5 C14 C19 C18 -172.7(5) . . . . ?
C15 C14 C19 C21 177.4(5) . . . . ?
N5 C14 C19 C21 2.4(7) . . . . ?
C18 C19 C21 C22 80.4(7) . . . . ?
C14 C19 C21 C22 -94.6(7) . . . . ?
C18 C19 C21 C20 -43.9(8) . . . . ?
C14 C19 C21 C20 141.2(6) . . . . ?
C16 C15 C24 C25 -89.2(7) . . . . ?
C14 C15 C24 C25 87.5(7) . . . . ?
C16 C15 C24 C23 35.0(8) . . . . ?
C14 C15 C24 C23 -148.3(5) . . . . ?
C31 C26 C27 C28 0.0(8) . . . . ?
N1 C26 C27 C28 174.8(5) . . . . ?
C31 C26 C27 C36 -176.8(5) . . . . ?
N1 C26 C27 C36 -2.0(8) . . . . ?
C26 C27 C28 C29 -1.0(9) . . . . ?
C36 C27 C28 C29 175.9(6) . . . . ?
C27 C28 C29 C30 2.0(10) . . . . ?
C28 C29 C30 C31 -2.1(10) . . . . ?
C27 C26 C31 C30 -0.1(8) . . . . ?
N1 C26 C31 C30 -174.9(5) . . . . ?
C27 C26 C31 C33 177.2(5) . . . . ?
N1 C26 C31 C33 2.4(8) . . . . ?
C29 C30 C31 C26 1.1(9) . . . . ?
C29 C30 C31 C33 -176.1(6) . . . . ?
C26 C31 C33 C32 142.8(6) . . . . ?
C30 C31 C33 C32 -40.1(8) . . . . ?
C26 C31 C33 C34 -93.6(7) . . . . ?
C30 C31 C33 C34 83.5(7) . . . . ?
C28 C27 C36 C35 38.9(8) . . . . ?
C26 C27 C36 C35 -144.4(6) . . . . ?
C28 C27 C36 C37 -83.7(7) . . . . ?
C26 C27 C36 C37 93.0(6) . . . . ?
C2 C1 N1 C26 -171.3(5) . . . . ?
C2 C1 N1 Pd1 -7.3(7) . . . . ?
C31 C26 N1 C1 87.2(6) . . . . ?
C27 C26 N1 C1 -87.8(6) . . . . ?
C31 C26 N1 Pd1 -73.1(6) . . . . ?
C27 C26 N1 Pd1 111.9(5) . . . . ?
C3 C2 N2 C5 2.5(6) . . . . ?
C1 C2 N2 C5 -172.3(5) . . . . ?
C3 C2 N2 Pd1 173.6(4) . . . . ?
C1 C2 N2 Pd1 -1.2(6) . . . . ?
C4 C5 N2 C2 -2.3(6) . . . . ?
C6 C5 N2 C2 176.5(5) . . . . ?
C4 C5 N2 Pd1 -170.2(4) . . . . ?
C6 C5 N2 Pd1 8.5(9) . . . . ?
C9 C8 N3 C6 -61.4(6) . . . . ?
C9 C8 N3 C7 174.6(5) . . . . ?
C5 C6 N3 C8 -60.4(6) . . . . ?
C5 C6 N3 C7 62.3(6) . . . . ?
C10 C9 N4 C12 -1.3(7) . . . . ?
C8 C9 N4 C12 174.3(6) . . . . ?
C10 C9 N4 Pd1 -171.5(5) . . . . ?
C8 C9 N4 Pd1 4.2(9) . . . . ?
C11 C12 N4 C9 1.1(7) . . . . ?
C13 C12 N4 C9 -173.8(5) . . . . ?
C11 C12 N4 Pd1 174.0(4) . . . . ?
C13 C12 N4 Pd1 -0.9(7) . . . . ?
C12 C13 N5 C14 -168.1(5) . . . . ?
C12 C13 N5 Pd1 -6.4(7) . . . . ?
C19 C14 N5 C13 86.0(6) . . . . ?
C15 C14 N5 C13 -89.1(6) . . . . ?
C19 C14 N5 Pd1 -71.5(6) . . . . ?
C15 C14 N5 Pd1 113.4(5) . . . . ?
C2 N2 Pd1 N4 163.9(4) . . . . ?
C5 N2 Pd1 N4 -28.7(5) . . . . ?
C2 N2 Pd1 N1 -1.9(4) . . . . ?
C5 N2 Pd1 N1 165.5(5) . . . . ?
C2 N2 Pd1 N5 -112.7(7) . . . . ?
C5 N2 Pd1 N5 54.7(9) . . . . ?
C9 N4 Pd1 N2 -26.1(6) . . . . ?
C12 N4 Pd1 N2 164.2(4) . . . . ?
C9 N4 Pd1 N1 57.1(10) . . . . ?
C12 N4 Pd1 N1 -112.7(7) . . . . ?
C9 N4 Pd1 N5 168.0(6) . . . . ?
C12 N4 Pd1 N5 -1.8(4) . . . . ?
C1 N1 Pd1 N2 4.8(4) . . . . ?
C26 N1 Pd1 N2 166.1(5) . . . . ?
C1 N1 Pd1 N4 -80.6(8) . . . . ?
C26 N1 Pd1 N4 80.7(8) . . . . ?
C1 N1 Pd1 N5 171.4(4) . . . . ?
C26 N1 Pd1 N5 -27.3(5) . . . . ?
C13 N5 Pd1 N2 -81.3(8) . . . . ?
C14 N5 Pd1 N2 77.1(8) . . . . ?
C13 N5 Pd1 N4 4.3(4) . . . . ?
C14 N5 Pd1 N4 162.7(4) . . . . ?
C13 N5 Pd1 N1 170.7(4) . . . . ?
C14 N5 Pd1 N1 -30.9(4) . . . . ?
N6 C38 C39 C40 163.1(6) . . . . ?
N6 C38 C39 N7 -5.1(8) . . . . ?
C38 C39 C40 C41 -168.4(6) . . . . ?
N7 C39 C40 C41 0.2(7) . . . . ?
C39 C40 C41 C42 0.5(7) . . . . ?
C40 C41 C42 N7 -1.0(7) . . . . ?
C40 C41 C42 C43 175.3(6) . . . . ?
N7 C42 C43 N8 -93.0(7) . . . . ?
C41 C42 C43 N8 91.1(7) . . . . ?
N8 C45 C46 N9 -86.6(7) . . . . ?
N8 C45 C46 C47 96.6(8) . . . . ?
N9 C46 C47 C48 0.0(8) . . . . ?
C45 C46 C47 C48 177.2(6) . . . . ?
C46 C47 C48 C49 -0.9(8) . . . . ?
C47 C48 C49 N9 1.5(8) . . . . ?
C47 C48 C49 C50 -173.6(7) . . . . ?
N9 C49 C50 N10 -5.7(8) . . . . ?
C48 C49 C50 N10 169.2(7) . . . . ?
C56 C51 C52 C53 1.5(9) . . . . ?
N10 C51 C52 C53 -175.2(5) . . . . ?
C56 C51 C52 C61 178.8(5) . . . . ?
N10 C51 C52 C61 2.1(8) . . . . ?
C51 C52 C53 C54 -0.5(10) . . . . ?
C61 C52 C53 C54 -177.8(6) . . . . ?
C52 C53 C54 C55 -0.4(11) . . . . ?
C53 C54 C55 C56 0.3(11) . . . . ?
C54 C55 C56 C51 0.6(9) . . . . ?
C54 C55 C56 C58 177.2(6) . . . . ?
C52 C51 C56 C55 -1.5(8) . . . . ?
N10 C51 C56 C55 175.3(5) . . . . ?
C52 C51 C56 C58 -178.1(5) . . . . ?
N10 C51 C56 C58 -1.3(8) . . . . ?
C55 C56 C58 C59 45.5(8) . . . . ?
C51 C56 C58 C59 -138.1(6) . . . . ?
C55 C56 C58 C57 -78.8(8) . . . . ?
C51 C56 C58 C57 97.6(7) . . . . ?
C53 C52 C61 C60 88.3(8) . . . . ?
C51 C52 C61 C60 -89.0(7) . . . . ?
C53 C52 C61 C62 -36.3(9) . . . . ?
C51 C52 C61 C62 146.5(6) . . . . ?
C68 C63 C64 C65 0.1(9) . . . . ?
N6 C63 C64 C65 174.2(5) . . . . ?
C68 C63 C64 C73 -178.5(6) . . . . ?
N6 C63 C64 C73 -4.4(8) . . . . ?
C63 C64 C65 C66 0.1(10) . . . . ?
C73 C64 C65 C66 178.8(7) . . . . ?
C64 C65 C66 C67 0.5(11) . . . . ?
C65 C66 C67 C68 -1.4(11) . . . . ?
C66 C67 C68 C63 1.6(9) . . . . ?
C66 C67 C68 C70 -174.2(6) . . . . ?
C64 C63 C68 C67 -0.9(8) . . . . ?
N6 C63 C68 C67 -174.9(5) . . . . ?
C64 C63 C68 C70 174.9(5) . . . . ?
N6 C63 C68 C70 0.9(8) . . . . ?
C67 C68 C70 C69 -30.1(8) . . . . ?
C63 C68 C70 C69 154.4(6) . . . . ?
C67 C68 C70 C71 94.0(7) . . . . ?
C63 C68 C70 C71 -81.5(7) . . . . ?
C65 C64 C73 C72 77.3(9) . . . . ?
C63 C64 C73 C72 -104.2(8) . . . . ?
C65 C64 C73 C74 -45.5(10) . . . . ?
C63 C64 C73 C74 133.1(7) . . . . ?
C39 C38 N6 C63 171.5(5) . . . . ?
C39 C38 N6 Pd2 8.9(6) . . . . ?
C68 C63 N6 C38 96.7(6) . . . . ?
C64 C63 N6 C38 -77.6(6) . . . . ?
C68 C63 N6 Pd2 -105.3(5) . . . . ?
C64 C63 N6 Pd2 80.4(6) . . . . ?
C41 C42 N7 C39 1.1(6) . . . . ?
C43 C42 N7 C39 -175.5(5) . . . . ?
C41 C42 N7 Pd2 170.8(4) . . . . ?
C43 C42 N7 Pd2 -5.8(9) . . . . ?
C40 C39 N7 C42 -0.8(6) . . . . ?
C38 C39 N7 C42 170.5(5) . . . . ?
C40 C39 N7 Pd2 -173.2(4) . . . . ?
C38 C39 N7 Pd2 -1.9(6) . . . . ?
C42 C43 N8 C44 -171.5(5) . . . . ?
C42 C43 N8 C45 63.8(6) . . . . ?
C46 C45 N8 C43 58.7(7) . . . . ?
C46 C45 N8 C44 -64.9(7) . . . . ?
C47 C46 N9 C49 0.9(7) . . . . ?
C45 C46 N9 C49 -176.4(6) . . . . ?
C47 C46 N9 Pd2 170.4(5) . . . . ?
C45 C46 N9 Pd2 -6.9(10) . . . . ?
C48 C49 N9 C46 -1.5(7) . . . . ?
C50 C49 N9 C46 174.7(5) . . . . ?
C48 C49 N9 Pd2 -173.9(4) . . . . ?
C50 C49 N9 Pd2 2.3(7) . . . . ?
C49 C50 N10 C51 165.1(5) . . . . ?
C49 C50 N10 Pd2 5.9(7) . . . . ?
C52 C51 N10 C50 92.4(6) . . . . ?
C56 C51 N10 C50 -84.5(6) . . . . ?
C52 C51 N10 Pd2 -112.8(5) . . . . ?
C56 C51 N10 Pd2 70.4(6) . . . . ?
C42 N7 Pd2 N9 30.5(6) . . . . ?
C39 N7 Pd2 N9 -160.3(4) . . . . ?
C42 N7 Pd2 N10 -52.7(10) . . . . ?
C39 N7 Pd2 N10 116.5(7) . . . . ?
C42 N7 Pd2 N6 -164.3(6) . . . . ?
C39 N7 Pd2 N6 4.9(4) . . . . ?
C46 N9 Pd2 N7 25.4(6) . . . . ?
C49 N9 Pd2 N7 -165.5(4) . . . . ?
C46 N9 Pd2 N10 -168.6(6) . . . . ?
C49 N9 Pd2 N10 0.5(4) . . . . ?
C46 N9 Pd2 N6 -57.7(11) . . . . ?
C49 N9 Pd2 N6 111.4(7) . . . . ?
C50 N10 Pd2 N7 82.1(8) . . . . ?
C51 N10 Pd2 N7 -73.7(9) . . . . ?
C50 N10 Pd2 N9 -3.4(4) . . . . ?
C51 N10 Pd2 N9 -159.2(5) . . . . ?
C50 N10 Pd2 N6 -169.2(4) . . . . ?
C51 N10 Pd2 N6 35.1(5) . . . . ?
C38 N6 Pd2 N7 -7.2(4) . . . . ?
C63 N6 Pd2 N7 -166.2(5) . . . . ?
C38 N6 Pd2 N9 78.3(8) . . . . ?
C63 N6 Pd2 N9 -80.8(9) . . . . ?
C38 N6 Pd2 N10 -173.9(4) . . . . ?
C63 N6 Pd2 N10 27.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_complex5
_database_code_depnum_ccdc_archive 'CCDC 1045802'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H37 Cl2 N5 O Pd'
_chemical_formula_weight         684.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.7397(10)
_cell_length_b                   10.5677(10)
_cell_length_c                   17.2217(17)
_cell_angle_alpha                77.782(3)
_cell_angle_beta                 78.771(3)
_cell_angle_gamma                84.951(3)
_cell_volume                     1697.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20285
_cell_measurement_theta_min      1.23
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7625
_exptl_absorpt_correction_T_max  0.9435
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20285
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5946
_reflns_number_gt                3553
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    sir92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0629P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5946
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8219(9) -0.3315(9) 1.2812(6) 0.117(3) Uani 1 1 d . . .
H1A H 0.7980 -0.3941 1.2536 0.176 Uiso 1 1 calc R . .
H1B H 0.8774 -0.3735 1.3206 0.176 Uiso 1 1 calc R . .
H1C H 0.8744 -0.2654 1.2429 0.176 Uiso 1 1 calc R . .
C2 C 0.6887(8) -0.2705(8) 1.3232(5) 0.084(2) Uani 1 1 d . . .
H2 H 0.6355 -0.2272 1.2814 0.100 Uiso 1 1 calc R . .
C3 C 0.5983(11) -0.3729(9) 1.3799(6) 0.141(4) Uani 1 1 d . . .
H3A H 0.5156 -0.3321 1.4064 0.211 Uiso 1 1 calc R . .
H3B H 0.6499 -0.4211 1.4196 0.211 Uiso 1 1 calc R . .
H3C H 0.5719 -0.4305 1.3497 0.211 Uiso 1 1 calc R . .
C4 C 0.7184(7) -0.1679(7) 1.3672(4) 0.0614(18) Uani 1 1 d . . .
C5 C 0.8120(7) -0.1920(8) 1.4207(5) 0.077(2) Uani 1 1 d . . .
H5 H 0.8542 -0.2745 1.4325 0.092 Uiso 1 1 calc R . .
C6 C 0.8431(7) -0.0974(9) 1.4562(4) 0.072(2) Uani 1 1 d . . .
H6 H 0.9023 -0.1167 1.4939 0.086 Uiso 1 1 calc R . .
C7 C 0.7880(7) 0.0254(8) 1.4368(4) 0.066(2) Uani 1 1 d . . .
H7 H 0.8146 0.0903 1.4590 0.079 Uiso 1 1 calc R . .
C8 C 0.6926(6) 0.0558(6) 1.3845(4) 0.0537(17) Uani 1 1 d . . .
C9 C 0.5341(9) 0.2395(8) 1.4278(6) 0.116(3) Uani 1 1 d . . .
H9A H 0.4991 0.3261 1.4088 0.174 Uiso 1 1 calc R . .
H9B H 0.5816 0.2389 1.4718 0.174 Uiso 1 1 calc R . .
H9C H 0.4573 0.1831 1.4460 0.174 Uiso 1 1 calc R . .
C10 C 0.6346(8) 0.1935(7) 1.3603(5) 0.072(2) Uani 1 1 d . . .
H10 H 0.5807 0.1928 1.3180 0.087 Uiso 1 1 calc R . .
C11 C 0.7513(10) 0.2849(8) 1.3227(5) 0.117(3) Uani 1 1 d . . .
H11A H 0.7118 0.3707 1.3062 0.175 Uiso 1 1 calc R . .
H11B H 0.8064 0.2562 1.2764 0.175 Uiso 1 1 calc R . .
H11C H 0.8096 0.2859 1.3615 0.175 Uiso 1 1 calc R . .
C12 C 0.6552(6) -0.0457(6) 1.3542(3) 0.0450(15) Uani 1 1 d . . .
C13 C 0.4164(6) -0.0420(6) 1.3476(4) 0.0548(17) Uani 1 1 d . . .
H13 H 0.4008 -0.0766 1.4027 0.066 Uiso 1 1 calc R . .
C14 C 0.3044(6) -0.0133(7) 1.3056(4) 0.0576(18) Uani 1 1 d . . .
C15 C 0.1599(6) -0.0211(8) 1.3292(4) 0.075(2) Uani 1 1 d . . .
H15 H 0.1115 -0.0564 1.3803 0.090 Uiso 1 1 calc R . .
C16 C 0.1033(7) 0.0334(9) 1.2626(5) 0.089(3) Uani 1 1 d . . .
H16 H 0.0083 0.0413 1.2599 0.106 Uiso 1 1 calc R . .
C17 C 0.2128(6) 0.0752(7) 1.1989(4) 0.0627(19) Uani 1 1 d . . .
C18 C 0.1987(7) 0.1520(7) 1.1158(4) 0.071(2) Uani 1 1 d . . .
H18A H 0.1040 0.1903 1.1182 0.085 Uiso 1 1 calc R . .
H18B H 0.2621 0.2224 1.1018 0.085 Uiso 1 1 calc R . .
C19 C 0.1594(7) -0.0515(7) 1.0758(5) 0.081(2) Uani 1 1 d . . .
H19A H 0.1828 -0.0983 1.0326 0.121 Uiso 1 1 calc R . .
H19B H 0.0595 -0.0369 1.0882 0.121 Uiso 1 1 calc R . .
H19C H 0.1922 -0.1010 1.1228 0.121 Uiso 1 1 calc R . .
C20 C 0.1859(8) 0.1536(8) 0.9748(4) 0.077(2) Uani 1 1 d . . .
H20A H 0.2106 0.1021 0.9332 0.093 Uiso 1 1 calc R . .
H20B H 0.0848 0.1677 0.9843 0.093 Uiso 1 1 calc R . .
C21 C 0.2494(9) 0.2805(8) 0.9438(4) 0.069(2) Uani 1 1 d . . .
C22 C 0.3779(9) 0.3126(10) 0.8999(5) 0.095(3) Uani 1 1 d . . .
H22 H 0.4488 0.2549 0.8822 0.115 Uiso 1 1 calc R . .
C23 C 0.3847(10) 0.4461(11) 0.8862(6) 0.117(3) Uani 1 1 d . . .
H23 H 0.4604 0.4937 0.8567 0.141 Uiso 1 1 calc R . .
C24 C 0.2612(9) 0.4959(10) 0.9236(6) 0.101(3) Uani 1 1 d . . .
C25 C 0.2108(12) 0.6227(10) 0.9302(8) 0.163(6) Uani 1 1 d . . .
H25 H 0.2710 0.6891 0.9057 0.195 Uiso 1 1 calc R . .
C26 C 1.1761(14) -0.3904(14) 1.4182(10) 0.143(5) Uani 1 1 d . . .
C27 C 1.1958(12) -0.4441(15) 1.3476(10) 0.126(4) Uani 1 1 d . . .
C28 C 1.1750(18) -0.5738(17) 1.3549(11) 0.201(7) Uani 1 1 d . . .
H28 H 1.1493 -0.6257 1.4058 0.241 Uiso 1 1 calc R . .
C29 C 1.192(3) -0.625(2) 1.2887(14) 0.245(11) Uani 1 1 d . . .
H29 H 1.1904 -0.7142 1.2936 0.294 Uiso 1 1 calc R . .
C30 C 1.211(2) -0.5460(19) 1.2134(14) 0.223(9) Uani 1 1 d . . .
H30 H 1.2110 -0.5828 1.1689 0.268 Uiso 1 1 calc R . .
C31 C 1.2318(15) -0.4145(17) 1.2002(10) 0.179(6) Uani 1 1 d . . .
H31 H 1.2502 -0.3627 1.1489 0.215 Uiso 1 1 calc R . .
C32 C 1.2220(13) -0.3660(12) 1.2719(12) 0.144(4) Uani 1 1 d . . .
H32 H 1.2337 -0.2782 1.2677 0.173 Uiso 1 1 calc R . .
N1 N 0.5419(5) -0.0195(5) 1.3081(3) 0.0485(13) Uani 1 1 d . . .
N2 N 0.3386(5) 0.0428(5) 1.2252(3) 0.0547(14) Uani 1 1 d . . .
N3 N 0.2278(6) 0.0769(6) 1.0507(4) 0.0670(17) Uani 1 1 d . . .
H3 H 0.316(7) 0.057(7) 1.048(4) 0.080 Uiso 1 1 d . . .
N4 N 0.1784(7) 0.3923(7) 0.9567(4) 0.087(2) Uani 1 1 d . . .
H4 H 0.0935 0.3978 0.9821 0.105 Uiso 1 1 calc R . .
N5 N 1.1580(15) -0.3433(14) 1.4728(9) 0.207(6) Uani 1 1 d . . .
O1 O 0.0966(8) 0.6534(6) 0.9647(7) 0.210(5) Uani 1 1 d . . .
Cl1 Cl 0.78824(15) 0.05091(17) 1.16491(9) 0.0588(5) Uani 1 1 d . . .
Cl2 Cl 0.54219(16) 0.12308(19) 1.05422(10) 0.0671(5) Uani 1 1 d . . .
Pd1 Pd 0.54790(5) 0.05002(5) 1.18928(3) 0.04547(19) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.519(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.512(11) . ?
C2 C4 1.523(10) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C12 1.374(8) . ?
C4 C5 1.390(9) . ?
C5 C6 1.360(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.359(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(9) . ?
C7 H7 0.9300 . ?
C8 C12 1.390(8) . ?
C8 C10 1.516(9) . ?
C9 C10 1.503(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.512(10) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N1 1.456(7) . ?
C13 N1 1.293(7) . ?
C13 C14 1.400(8) . ?
C13 H13 0.9300 . ?
C14 N2 1.374(7) . ?
C14 C15 1.392(8) . ?
C15 C16 1.366(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(9) . ?
C16 H16 0.9300 . ?
C17 N2 1.378(7) . ?
C17 C18 1.514(9) . ?
C18 N3 1.477(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.507(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.477(10) . ?
C20 N3 1.494(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N4 1.353(9) . ?
C21 C22 1.360(10) . ?
C22 C23 1.386(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(11) . ?
C23 H23 0.9300 . ?
C24 N4 1.373(10) . ?
C24 C25 1.407(13) . ?
C25 O1 1.206(11) . ?
C25 H25 0.9300 . ?
C26 N5 1.133(15) . ?
C26 C27 1.421(16) . ?
C27 C32 1.377(15) . ?
C27 C28 1.379(17) . ?
C28 C29 1.34(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.37(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(18) . ?
C30 H30 0.9300 . ?
C31 C32 1.418(16) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
N1 Pd1 2.014(5) . ?
N2 Pd1 2.015(5) . ?
N3 H3 0.86(7) . ?
N4 H4 0.8600 . ?
Cl1 Pd1 2.2968(15) . ?
Cl2 Pd1 2.3005(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 111.0(7) . . ?
C3 C2 C4 111.0(7) . . ?
C1 C2 C4 112.4(7) . . ?
C3 C2 H2 107.4 . . ?
C1 C2 H2 107.4 . . ?
C4 C2 H2 107.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 C4 C5 117.0(7) . . ?
C12 C4 C2 121.0(6) . . ?
C5 C4 C2 122.0(7) . . ?
C6 C5 C4 121.3(7) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 120.3(7) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.3(7) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C12 116.7(6) . . ?
C7 C8 C10 121.5(6) . . ?
C12 C8 C10 121.8(6) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C9 C10 C11 112.7(7) . . ?
C9 C10 C8 113.1(6) . . ?
C11 C10 C8 111.1(7) . . ?
C9 C10 H10 106.4 . . ?
C11 C10 H10 106.4 . . ?
C8 C10 H10 106.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 C8 123.0(6) . . ?
C4 C12 N1 119.6(5) . . ?
C8 C12 N1 117.4(6) . . ?
N1 C13 C14 118.7(6) . . ?
N1 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
N2 C14 C15 110.7(6) . . ?
N2 C14 C13 115.8(6) . . ?
C15 C14 C13 133.3(7) . . ?
C16 C15 C14 106.3(6) . . ?
C16 C15 H15 126.8 . . ?
C14 C15 H15 126.8 . . ?
C15 C16 C17 108.2(6) . . ?
C15 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
N2 C17 C16 109.0(6) . . ?
N2 C17 C18 124.3(6) . . ?
C16 C17 C18 126.5(6) . . ?
N3 C18 C17 115.2(6) . . ?
N3 C18 H18A 108.5 . . ?
C17 C18 H18A 108.5 . . ?
N3 C18 H18B 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N3 115.5(6) . . ?
C21 C20 H20A 108.4 . . ?
N3 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
N3 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
N4 C21 C22 107.1(8) . . ?
N4 C21 C20 121.7(8) . . ?
C22 C21 C20 131.2(8) . . ?
C21 C22 C23 108.2(8) . . ?
C21 C22 H22 125.9 . . ?
C23 C22 H22 125.9 . . ?
C24 C23 C22 108.2(9) . . ?
C24 C23 H23 125.9 . . ?
C22 C23 H23 125.9 . . ?
C23 C24 N4 106.1(9) . . ?
C23 C24 C25 133.0(10) . . ?
N4 C24 C25 120.9(9) . . ?
O1 C25 C24 126.0(10) . . ?
O1 C25 H25 117.0 . . ?
C24 C25 H25 117.0 . . ?
N5 C26 C27 177.3(17) . . ?
C32 C27 C28 119.5(15) . . ?
C32 C27 C26 120.7(15) . . ?
C28 C27 C26 119.4(16) . . ?
C29 C28 C27 119.8(19) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 123.5(19) . . ?
C29 C30 H30 118.3 . . ?
C31 C30 H30 118.3 . . ?
C30 C31 C32 114.1(16) . . ?
C30 C31 H31 123.0 . . ?
C32 C31 H31 123.0 . . ?
C27 C32 C31 122.3(14) . . ?
C27 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C13 N1 C12 117.2(5) . . ?
C13 N1 Pd1 112.9(4) . . ?
C12 N1 Pd1 129.9(4) . . ?
C14 N2 C17 105.7(5) . . ?
C14 N2 Pd1 111.2(4) . . ?
C17 N2 Pd1 143.2(5) . . ?
C18 N3 C20 111.2(5) . . ?
C18 N3 C19 112.0(6) . . ?
C20 N3 C19 111.0(5) . . ?
C18 N3 H3 102(5) . . ?
C20 N3 H3 115(5) . . ?
C19 N3 H3 105(5) . . ?
C21 N4 C24 110.3(7) . . ?
C21 N4 H4 124.8 . . ?
C24 N4 H4 124.8 . . ?
N1 Pd1 N2 81.2(2) . . ?
N1 Pd1 Cl1 91.82(14) . . ?
N2 Pd1 Cl1 172.95(15) . . ?
N1 Pd1 Cl2 176.46(14) . . ?
N2 Pd1 Cl2 95.77(15) . . ?
Cl1 Pd1 Cl2 91.26(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C2 C4 C12 -107.2(8) . . . . ?
C1 C2 C4 C12 127.8(8) . . . . ?
C3 C2 C4 C5 74.1(9) . . . . ?
C1 C2 C4 C5 -50.9(11) . . . . ?
C12 C4 C5 C6 -2.3(11) . . . . ?
C2 C4 C5 C6 176.5(7) . . . . ?
C4 C5 C6 C7 -3.3(11) . . . . ?
C5 C6 C7 C8 4.0(11) . . . . ?
C6 C7 C8 C12 0.9(10) . . . . ?
C6 C7 C8 C10 -177.9(6) . . . . ?
C7 C8 C10 C9 -71.1(9) . . . . ?
C12 C8 C10 C9 110.1(8) . . . . ?
C7 C8 C10 C11 56.9(9) . . . . ?
C12 C8 C10 C11 -121.9(7) . . . . ?
C5 C4 C12 C8 7.5(10) . . . . ?
C2 C4 C12 C8 -171.3(6) . . . . ?
C5 C4 C12 N1 -171.3(6) . . . . ?
C2 C4 C12 N1 9.9(9) . . . . ?
C7 C8 C12 C4 -6.9(9) . . . . ?
C10 C8 C12 C4 171.9(6) . . . . ?
C7 C8 C12 N1 172.0(5) . . . . ?
C10 C8 C12 N1 -9.2(9) . . . . ?
N1 C13 C14 N2 -2.8(9) . . . . ?
N1 C13 C14 C15 -177.5(7) . . . . ?
N2 C14 C15 C16 -1.1(9) . . . . ?
C13 C14 C15 C16 173.7(8) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C15 C16 C17 N2 2.0(9) . . . . ?
C15 C16 C17 C18 -174.0(7) . . . . ?
N2 C17 C18 N3 79.9(8) . . . . ?
C16 C17 C18 N3 -104.7(8) . . . . ?
N3 C20 C21 N4 -99.9(8) . . . . ?
N3 C20 C21 C22 80.3(10) . . . . ?
N4 C21 C22 C23 0.0(10) . . . . ?
C20 C21 C22 C23 179.8(8) . . . . ?
C21 C22 C23 C24 1.5(12) . . . . ?
C22 C23 C24 N4 -2.5(12) . . . . ?
C22 C23 C24 C25 179.6(12) . . . . ?
C23 C24 C25 O1 178.9(14) . . . . ?
N4 C24 C25 O1 1(2) . . . . ?
N5 C26 C27 C32 33(38) . . . . ?
N5 C26 C27 C28 -140(38) . . . . ?
C32 C27 C28 C29 6(3) . . . . ?
C26 C27 C28 C29 179.3(19) . . . . ?
C27 C28 C29 C30 -9(4) . . . . ?
C28 C29 C30 C31 8(4) . . . . ?
C29 C30 C31 C32 -4(3) . . . . ?
C28 C27 C32 C31 -2(2) . . . . ?
C26 C27 C32 C31 -175.2(12) . . . . ?
C30 C31 C32 C27 1(2) . . . . ?
C14 C13 N1 C12 177.6(5) . . . . ?
C14 C13 N1 Pd1 -1.8(8) . . . . ?
C4 C12 N1 C13 87.3(7) . . . . ?
C8 C12 N1 C13 -91.6(7) . . . . ?
C4 C12 N1 Pd1 -93.4(7) . . . . ?
C8 C12 N1 Pd1 87.7(6) . . . . ?
C15 C14 N2 C17 2.3(8) . . . . ?
C13 C14 N2 C17 -173.5(6) . . . . ?
C15 C14 N2 Pd1 -178.3(5) . . . . ?
C13 C14 N2 Pd1 5.8(7) . . . . ?
C16 C17 N2 C14 -2.6(8) . . . . ?
C18 C17 N2 C14 173.5(6) . . . . ?
C16 C17 N2 Pd1 178.4(6) . . . . ?
C18 C17 N2 Pd1 -5.5(11) . . . . ?
C17 C18 N3 C20 169.5(6) . . . . ?
C17 C18 N3 C19 44.6(7) . . . . ?
C21 C20 N3 C18 55.7(8) . . . . ?
C21 C20 N3 C19 -178.9(6) . . . . ?
C22 C21 N4 C24 -1.6(9) . . . . ?
C20 C21 N4 C24 178.6(7) . . . . ?
C23 C24 N4 C21 2.5(11) . . . . ?
C25 C24 N4 C21 -179.2(10) . . . . ?
C13 N1 Pd1 N2 3.8(4) . . . . ?
C12 N1 Pd1 N2 -175.5(5) . . . . ?
C13 N1 Pd1 Cl1 -176.8(4) . . . . ?
C12 N1 Pd1 Cl1 3.9(5) . . . . ?
C13 N1 Pd1 Cl2 -26(3) . . . . ?
C12 N1 Pd1 Cl2 155(2) . . . . ?
C14 N2 Pd1 N1 -5.2(4) . . . . ?
C17 N2 Pd1 N1 173.8(8) . . . . ?
C14 N2 Pd1 Cl1 -10.6(16) . . . . ?
C17 N2 Pd1 Cl1 168.4(9) . . . . ?
C14 N2 Pd1 Cl2 173.1(4) . . . . ?
C17 N2 Pd1 Cl2 -7.9(7) . . . . ?

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
N3 H3 Cl2 0.86(7) 2.40(7) 3.157(5) 147(6) .
N4 H4 O1 0.86 1.97 2.789(10) 159.8 2_567

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.092
