# 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_HAIm2
_database_code_depnum_ccdc_archive 'CCDC 1062734'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;
_cell_length_a                   7.9754(3)
_cell_length_b                   12.3322(5)
_cell_length_c                   17.8966(8)
_cell_angle_alpha                104.062(3)
_cell_angle_beta                 101.490(2)
_cell_angle_gamma                95.503(2)
_cell_volume                     1653.85(12)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C43 H37 N3 
# Dc =      1.20 Fooo =    632.00 Mu =      0.70 M =    595.79
# Found Formula = C43 H37 N3 
# Dc =      1.20 FOOO =    632.00 Mu =      0.70 M =    595.79

_chemical_formula_sum            'C43 H37 N3'
_chemical_formula_moiety         'C43 H37 N3'
_chemical_compound_source        ?
_chemical_formula_weight         595.76


_cell_measurement_reflns_used    8364
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    150(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.160
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_max          0.520

_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.070

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS (Bruker AXS Inc., 2001) 
;

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ and ω scans'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            20006
_reflns_number_total             6056
_diffrn_reflns_av_R_equivalents  0.022
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6056 
# Theoretical number of reflections is about 12173 


_diffrn_reflns_theta_min         2.353
_diffrn_reflns_theta_max         25.393
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        25.393
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   2.28
_oxford_diffrn_Wilson_scale      34.44

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.24
_refine_diff_density_max         0.26

# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         6023
_refine_ls_number_restraints     0
_refine_ls_number_parameters     420
_oxford_refine_ls_R_factor_ref   0.0480
_refine_ls_wR_factor_ref         0.0940
_refine_ls_goodness_of_fit_ref   1.0015
_refine_ls_shift/su_max          0.0007670
_refine_ls_shift/su_mean         0.0000791


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6030
_refine_ls_R_factor_all          0.0481
_refine_ls_wR_factor_all         0.0944

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5076
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_gt          0.0841

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 0.69P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.80866(15) 0.84269(9) 0.78831(7) 0.0263 1.0000 Uani . . . . . .
N2 N 0.81629(14) 1.06151(9) 0.81255(7) 0.0271 1.0000 Uani . . . . . .
N3 N 1.03761(14) 0.76734(9) 0.69886(6) 0.0259 1.0000 Uani . . . . . .
C1 C 0.68535(16) 0.88906(10) 0.82465(7) 0.0223 1.0000 Uani . . . . . .
C2 C 0.68759(17) 1.00714(11) 0.84097(8) 0.0245 1.0000 Uani . . . . . .
C3 C 0.55864(17) 1.05530(11) 0.87347(8) 0.0268 1.0000 Uani . . . . . .
C4 C 0.43045(17) 0.98871(11) 0.89207(8) 0.0264 1.0000 Uani . . . . . .
C5 C 0.43558(16) 0.87310(11) 0.87821(8) 0.0248 1.0000 Uani . . . . . .
C6 C 0.55944(16) 0.82082(10) 0.84412(7) 0.0224 1.0000 Uani . . . . . .
C7 C 0.55354(16) 0.69213(10) 0.82666(8) 0.0231 1.0000 Uani . . . . . .
C8 C 0.68947(16) 0.65164(11) 0.78126(7) 0.0231 1.0000 Uani . . . . . .
C9 C 0.69926(17) 0.53647(11) 0.75631(8) 0.0269 1.0000 Uani . . . . . .
C10 C 0.81513(17) 0.49491(11) 0.71229(8) 0.0290 1.0000 Uani . . . . . .
C11 C 0.92416(17) 0.57203(11) 0.69140(8) 0.0281 1.0000 Uani . . . . . .
C12 C 0.91956(16) 0.68702(11) 0.71542(8) 0.0241 1.0000 Uani . . . . . .
C13 C 0.80510(16) 0.72717(10) 0.76217(7) 0.0224 1.0000 Uani . . . . . .
C14 C 0.28727(18) 1.03874(12) 0.92529(9) 0.0328 1.0000 Uani . . . . . .
C15 C 0.58391(18) 0.65930(11) 0.90566(8) 0.0292 1.0000 Uani . . . . . .
C16 C 0.37315(17) 0.63463(11) 0.77547(8) 0.0285 1.0000 Uani . . . . . .
C17 C 0.8231(2) 0.37000(12) 0.68615(10) 0.0414 1.0000 Uani . . . . . .
C18 C 0.89959(17) 1.16182(10) 0.84472(8) 0.0250 1.0000 Uani . . . . . .
C19 C 1.03249(18) 1.20110(11) 0.80515(8) 0.0269 1.0000 Uani . . . . . .
C20 C 1.03177(19) 1.14451(12) 0.72722(9) 0.0318 1.0000 Uani . . . . . .
C21 C 1.1580(2) 1.17789(13) 0.69128(10) 0.0402 1.0000 Uani . . . . . .
C22 C 1.2883(2) 1.26713(13) 0.73221(11) 0.0454 1.0000 Uani . . . . . .
C23 C 1.2917(2) 1.32282(14) 0.80943(11) 0.0467 1.0000 Uani . . . . . .
C24 C 1.1639(2) 1.29070(12) 0.84587(9) 0.0357 1.0000 Uani . . . . . .
C25 C 0.88216(17) 1.23954(11) 0.92019(8) 0.0269 1.0000 Uani . . . . . .
C26 C 0.8247(2) 1.34259(12) 0.92051(9) 0.0359 1.0000 Uani . . . . . .
C27 C 0.8130(2) 1.41621(13) 0.99041(10) 0.0448 1.0000 Uani . . . . . .
C28 C 0.8619(2) 1.38944(14) 1.06077(10) 0.0440 1.0000 Uani . . . . . .
C29 C 0.91929(19) 1.28802(16) 1.06165(9) 0.0424 1.0000 Uani . . . . . .
C30 C 0.92860(18) 1.21161(13) 0.99129(8) 0.0333 1.0000 Uani . . . . . .
C31 C 1.01863(17) 0.77727(11) 0.62801(8) 0.0249 1.0000 Uani . . . . . .
C32 C 1.15143(17) 0.85454(11) 0.61027(8) 0.0264 1.0000 Uani . . . . . .
C33 C 1.12162(19) 0.88406(13) 0.53869(9) 0.0342 1.0000 Uani . . . . . .
C34 C 1.2444(2) 0.95781(14) 0.52320(9) 0.0393 1.0000 Uani . . . . . .
C35 C 1.3980(2) 1.00254(13) 0.57830(9) 0.0377 1.0000 Uani . . . . . .
C36 C 1.42979(19) 0.97271(13) 0.64888(9) 0.0357 1.0000 Uani . . . . . .
C37 C 1.30780(18) 0.89964(12) 0.66512(8) 0.0302 1.0000 Uani . . . . . .
C38 C 0.86538(18) 0.71663(12) 0.56313(8) 0.0287 1.0000 Uani . . . . . .
C39 C 0.70251(19) 0.74369(14) 0.56801(9) 0.0387 1.0000 Uani . . . . . .
C40 C 0.5584(2) 0.68500(18) 0.51030(11) 0.0551 1.0000 Uani . . . . . .
C41 C 0.5759(2) 0.59898(18) 0.44855(11) 0.0608 1.0000 Uani . . . . . .
C42 C 0.7372(3) 0.57288(17) 0.44288(11) 0.0585 1.0000 Uani . . . . . .
C43 C 0.8823(2) 0.63182(14) 0.49940(9) 0.0430 1.0000 Uani . . . . . .
H1 H 0.879(2) 0.8868(13) 0.7734(9) 0.034(4) 1.0000 Uiso . . . . . .
H31 H 0.5585 1.1383 0.8823 0.0325(8) 1.0000 Uiso R . . . . .
H51 H 0.3451 0.8254 0.8918 0.0305(8) 1.0000 Uiso R . . . . .
H91 H 0.6167 0.4815 0.7691 0.0308(8) 1.0000 Uiso R . . . . .
H111 H 1.0068 0.5440 0.6579 0.0334(8) 1.0000 Uiso R . . . . .
H141 H 0.2848 1.0207 0.9761 0.0536(8) 1.0000 Uiso R . . . . .
H142 H 0.3017 1.1224 0.9346 0.0534(8) 1.0000 Uiso R . . . . .
H143 H 0.1762 1.0060 0.8895 0.0537(8) 1.0000 Uiso R . . . . .
H151 H 0.5760 0.5752 0.8934 0.0435(8) 1.0000 Uiso R . . . . .
H152 H 0.7049 0.6956 0.9391 0.0430(8) 1.0000 Uiso R . . . . .
H153 H 0.4938 0.6858 0.9353 0.0452(8) 1.0000 Uiso R . . . . .
H161 H 0.3564 0.6544 0.7234 0.0452(8) 1.0000 Uiso R . . . . .
H162 H 0.2827 0.6618 0.8040 0.0452(8) 1.0000 Uiso R . . . . .
H163 H 0.3690 0.5506 0.7648 0.0441(8) 1.0000 Uiso R . . . . .
H171 H 0.8101 0.3464 0.6282 0.0692(8) 1.0000 Uiso R . . . . .
H172 H 0.9362 0.3546 0.7102 0.0680(8) 1.0000 Uiso R . . . . .
H173 H 0.7323 0.3267 0.7007 0.0677(8) 1.0000 Uiso R . . . . .
H201 H 0.9368 1.0774 0.7001 0.0386(8) 1.0000 Uiso R . . . . .
H211 H 1.1579 1.1339 0.6363 0.0501(8) 1.0000 Uiso R . . . . .
H221 H 1.3809 1.2905 0.7073 0.0533(8) 1.0000 Uiso R . . . . .
H231 H 1.3843 1.3856 0.8398 0.0597(8) 1.0000 Uiso R . . . . .
H241 H 1.1649 1.3334 0.9020 0.0443(8) 1.0000 Uiso R . . . . .
H261 H 0.7956 1.3634 0.8690 0.0455(8) 1.0000 Uiso R . . . . .
H271 H 0.7704 1.4917 0.9898 0.0546(8) 1.0000 Uiso R . . . . .
H281 H 0.8564 1.4442 1.1125 0.0541(8) 1.0000 Uiso R . . . . .
H291 H 0.9531 1.2664 1.1094 0.0507(8) 1.0000 Uiso R . . . . .
H301 H 0.9704 1.1378 0.9914 0.0408(8) 1.0000 Uiso R . . . . .
H331 H 1.0097 0.8524 0.4978 0.0416(8) 1.0000 Uiso R . . . . .
H341 H 1.2230 0.9775 0.4726 0.0484(8) 1.0000 Uiso R . . . . .
H351 H 1.4839 1.0568 0.5665 0.0446(8) 1.0000 Uiso R . . . . .
H361 H 1.5420 1.0033 0.6885 0.0444(8) 1.0000 Uiso R . . . . .
H371 H 1.3272 0.8792 0.7162 0.0368(8) 1.0000 Uiso R . . . . .
H391 H 0.6896 0.8049 0.6139 0.0480(8) 1.0000 Uiso R . . . . .
H401 H 0.4466 0.7067 0.5151 0.0672(8) 1.0000 Uiso R . . . . .
H411 H 0.4743 0.5571 0.4076 0.0733(8) 1.0000 Uiso R . . . . .
H421 H 0.7495 0.5099 0.4000 0.0701(8) 1.0000 Uiso R . . . . .
H431 H 0.9984 0.6123 0.4940 0.0550(8) 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.17871(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C1 . 1.3782(17) yes
N1 . C13 . 1.3828(17) yes
N1 . H1 . 0.869(16) no
N2 . C2 . 1.4155(16) yes
N2 . C18 . 1.2833(16) yes
N3 . C12 . 1.4250(16) yes
N3 . C31 . 1.2839(17) yes
C1 . C2 . 1.4115(18) yes
C1 . C6 . 1.3992(17) yes
C2 . C3 . 1.3915(19) yes
C3 . C4 . 1.3921(18) yes
C3 . H31 . 0.998 no
C4 . C5 . 1.3926(18) yes
C4 . C14 . 1.5050(19) yes
C5 . C6 . 1.3910(18) yes
C5 . H51 . 0.993 no
C6 . C7 . 1.5354(17) yes
C7 . C8 . 1.5305(18) yes
C7 . C15 . 1.5432(18) yes
C7 . C16 . 1.5413(18) yes
C8 . C9 . 1.3963(18) yes
C8 . C13 . 1.3965(17) yes
C9 . C10 . 1.386(2) yes
C9 . H91 . 0.998 no
C10 . C11 . 1.3944(19) yes
C10 . C17 . 1.5087(19) yes
C11 . C12 . 1.3845(18) yes
C11 . H111 . 1.007 no
C12 . C13 . 1.4028(18) yes
C14 . H141 . 0.991 no
C14 . H142 . 0.996 no
C14 . H143 . 0.968 no
C15 . H151 . 0.999 no
C15 . H152 . 1.023 no
C15 . H153 . 1.008 no
C16 . H161 . 1.006 no
C16 . H162 . 1.002 no
C16 . H163 . 1.004 no
C17 . H171 . 0.987 no
C17 . H172 . 0.976 no
C17 . H173 . 0.973 no
C18 . C19 . 1.4924(18) yes
C18 . C25 . 1.4944(19) yes
C19 . C20 . 1.398(2) yes
C19 . C24 . 1.3903(19) yes
C20 . C21 . 1.380(2) yes
C20 . H201 . 1.016 no
C21 . C22 . 1.383(2) yes
C21 . H211 . 1.001 no
C22 . C23 . 1.380(2) yes
C22 . H221 . 0.990 no
C23 . C24 . 1.390(2) yes
C23 . H231 . 0.983 no
C24 . H241 . 1.013 no
C25 . C26 . 1.391(2) yes
C25 . C30 . 1.3872(19) yes
C26 . C27 . 1.382(2) yes
C26 . H261 . 1.006 no
C27 . C28 . 1.370(2) yes
C27 . H271 . 1.023 no
C28 . C29 . 1.375(2) yes
C28 . H281 . 1.016 no
C29 . C30 . 1.398(2) yes
C29 . H291 . 0.953 no
C30 . H301 . 0.999 no
C31 . C32 . 1.4893(18) yes
C31 . C38 . 1.4962(19) yes
C32 . C33 . 1.3971(19) yes
C32 . C37 . 1.3936(19) yes
C33 . C34 . 1.387(2) yes
C33 . H331 . 1.010 no
C34 . C35 . 1.379(2) yes
C34 . H341 . 0.980 no
C35 . C36 . 1.383(2) yes
C35 . H351 . 1.000 no
C36 . C37 . 1.384(2) yes
C36 . H361 . 0.999 no
C37 . H371 . 0.993 no
C38 . C39 . 1.386(2) yes
C38 . C43 . 1.386(2) yes
C39 . C40 . 1.384(2) yes
C39 . H391 . 1.001 no
C40 . C41 . 1.373(3) yes
C40 . H401 . 0.969 no
C41 . C42 . 1.373(3) yes
C41 . H411 . 0.980 no
C42 . C43 . 1.380(2) yes
C42 . H421 . 0.979 no
C43 . H431 . 0.996 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . N1 . C13 . 122.42(11) yes
C1 . N1 . H1 . 118.3(10) no
C13 . N1 . H1 . 118.2(10) no
C2 . N2 . C18 . 125.80(12) yes
C12 . N3 . C31 . 119.50(11) yes
N1 . C1 . C2 . 118.42(11) yes
N1 . C1 . C6 . 120.95(11) yes
C2 . C1 . C6 . 120.63(12) yes
N2 . C2 . C1 . 112.86(11) yes
N2 . C2 . C3 . 127.17(12) yes
C1 . C2 . C3 . 119.56(11) yes
C2 . C3 . C4 . 120.71(12) yes
C2 . C3 . H31 . 118.7 no
C4 . C3 . H31 . 120.6 no
C3 . C4 . C5 . 118.41(12) yes
C3 . C4 . C14 . 121.50(12) yes
C5 . C4 . C14 . 120.08(12) yes
C4 . C5 . C6 . 122.90(12) yes
C4 . C5 . H51 . 118.7 no
C6 . C5 . H51 . 118.4 no
C1 . C6 . C5 . 117.72(11) yes
C1 . C6 . C7 . 121.69(11) yes
C5 . C6 . C7 . 120.57(11) yes
C6 . C7 . C8 . 111.64(10) yes
C6 . C7 . C15 . 108.89(10) yes
C8 . C7 . C15 . 109.93(10) yes
C6 . C7 . C16 . 108.52(10) yes
C8 . C7 . C16 . 108.35(10) yes
C15 . C7 . C16 . 109.48(10) yes
C7 . C8 . C9 . 120.43(11) yes
C7 . C8 . C13 . 121.77(11) yes
C9 . C8 . C13 . 117.79(12) yes
C8 . C9 . C10 . 122.80(12) yes
C8 . C9 . H91 . 118.7 no
C10 . C9 . H91 . 118.5 no
C9 . C10 . C11 . 118.08(12) yes
C9 . C10 . C17 . 121.72(13) yes
C11 . C10 . C17 . 120.20(13) yes
C10 . C11 . C12 . 120.97(13) yes
C10 . C11 . H111 . 119.8 no
C12 . C11 . H111 . 119.2 no
N3 . C12 . C11 . 121.61(12) yes
N3 . C12 . C13 . 118.42(11) yes
C11 . C12 . C13 . 119.81(12) yes
C12 . C13 . C8 . 120.45(12) yes
C12 . C13 . N1 . 118.60(11) yes
C8 . C13 . N1 . 120.95(12) yes
C4 . C14 . H141 . 109.9 no
C4 . C14 . H142 . 112.0 no
H141 . C14 . H142 . 108.6 no
C4 . C14 . H143 . 110.2 no
H141 . C14 . H143 . 107.1 no
H142 . C14 . H143 . 108.9 no
C7 . C15 . H151 . 108.1 no
C7 . C15 . H152 . 109.6 no
H151 . C15 . H152 . 109.0 no
C7 . C15 . H153 . 109.7 no
H151 . C15 . H153 . 110.5 no
H152 . C15 . H153 . 109.9 no
C7 . C16 . H161 . 108.8 no
C7 . C16 . H162 . 109.2 no
H161 . C16 . H162 . 110.4 no
C7 . C16 . H163 . 108.4 no
H161 . C16 . H163 . 108.3 no
H162 . C16 . H163 . 111.7 no
C10 . C17 . H171 . 109.4 no
C10 . C17 . H172 . 109.9 no
H171 . C17 . H172 . 107.2 no
C10 . C17 . H173 . 110.6 no
H171 . C17 . H173 . 109.8 no
H172 . C17 . H173 . 109.9 no
N2 . C18 . C19 . 116.56(12) yes
N2 . C18 . C25 . 125.86(12) yes
C19 . C18 . C25 . 117.49(11) yes
C18 . C19 . C20 . 120.29(12) yes
C18 . C19 . C24 . 120.96(13) yes
C20 . C19 . C24 . 118.68(13) yes
C19 . C20 . C21 . 120.56(14) yes
C19 . C20 . H201 . 116.5 no
C21 . C20 . H201 . 122.9 no
C20 . C21 . C22 . 120.41(15) yes
C20 . C21 . H211 . 119.1 no
C22 . C21 . H211 . 120.4 no
C21 . C22 . C23 . 119.60(14) yes
C21 . C22 . H221 . 120.9 no
C23 . C22 . H221 . 119.5 no
C22 . C23 . C24 . 120.43(15) yes
C22 . C23 . H231 . 120.8 no
C24 . C23 . H231 . 118.7 no
C23 . C24 . C19 . 120.32(15) yes
C23 . C24 . H241 . 120.1 no
C19 . C24 . H241 . 119.6 no
C18 . C25 . C26 . 120.46(12) yes
C18 . C25 . C30 . 120.45(13) yes
C26 . C25 . C30 . 119.06(14) yes
C25 . C26 . C27 . 120.73(15) yes
C25 . C26 . H261 . 118.5 no
C27 . C26 . H261 . 120.8 no
C26 . C27 . C28 . 120.15(16) yes
C26 . C27 . H271 . 119.9 no
C28 . C27 . H271 . 120.0 no
C27 . C28 . C29 . 119.95(15) yes
C27 . C28 . H281 . 120.4 no
C29 . C28 . H281 . 119.7 no
C28 . C29 . C30 . 120.60(15) yes
C28 . C29 . H291 . 122.1 no
C30 . C29 . H291 . 117.3 no
C29 . C30 . C25 . 119.49(15) yes
C29 . C30 . H301 . 121.1 no
C25 . C30 . H301 . 119.4 no
N3 . C31 . C32 . 118.80(12) yes
N3 . C31 . C38 . 122.41(12) yes
C32 . C31 . C38 . 118.76(11) yes
C31 . C32 . C33 . 120.83(12) yes
C31 . C32 . C37 . 120.59(12) yes
C33 . C32 . C37 . 118.58(13) yes
C32 . C33 . C34 . 120.54(14) yes
C32 . C33 . H331 . 120.3 no
C34 . C33 . H331 . 119.2 no
C33 . C34 . C35 . 120.26(13) yes
C33 . C34 . H341 . 120.0 no
C35 . C34 . H341 . 119.7 no
C34 . C35 . C36 . 119.66(14) yes
C34 . C35 . H351 . 119.1 no
C36 . C35 . H351 . 121.3 no
C35 . C36 . C37 . 120.55(14) yes
C35 . C36 . H361 . 120.0 no
C37 . C36 . H361 . 119.4 no
C32 . C37 . C36 . 120.40(13) yes
C32 . C37 . H371 . 118.1 no
C36 . C37 . H371 . 121.5 no
C31 . C38 . C39 . 119.25(13) yes
C31 . C38 . C43 . 121.39(13) yes
C39 . C38 . C43 . 119.33(14) yes
C38 . C39 . C40 . 120.00(15) yes
C38 . C39 . H391 . 119.7 no
C40 . C39 . H391 . 120.3 no
C39 . C40 . C41 . 120.25(17) yes
C39 . C40 . H401 . 118.0 no
C41 . C40 . H401 . 121.8 no
C40 . C41 . C42 . 119.95(16) yes
C40 . C41 . H411 . 120.6 no
C42 . C41 . H411 . 119.4 no
C41 . C42 . C43 . 120.40(17) yes
C41 . C42 . H421 . 120.0 no
C43 . C42 . H421 . 119.5 no
C38 . C43 . C42 . 120.03(16) yes
C38 . C43 . H431 . 120.6 no
C42 . C43 . H431 . 119.3 no


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethylether/ethanol'
####################################################################### 
# 
# 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_cpd1
_database_code_depnum_ccdc_archive 'CCDC 1062735'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;
_cell_length_a                   13.744(2)
_cell_length_b                   14.389(2)
_cell_length_c                   20.904(3)
_cell_angle_alpha                82.938(4)
_cell_angle_beta                 71.274(4)
_cell_angle_gamma                74.886(4)
_cell_volume                     3776.3(9)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540
1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C95 H84.50 N6 Y1 
# Dc =      1.23 Fooo =   1478.00 Mu =      8.24 M =   1399.16
# Found Formula = C95.50 H85 N6 Y1 
# Dc =      1.24 FOOO =   1478.00 Mu =      8.25 M =   1405.67

_chemical_formula_sum            'C95.50 H85 N6 Y1'
_chemical_formula_moiety         'C95.50 H85 N6 Y1'
_chemical_compound_source        ?
_chemical_formula_weight         1405.67


_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      21.90
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.072
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_max          0.242

_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1478
_exptl_absorpt_coefficient_mu    0.825

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS (Bruker AXS Inc., 2001) 
;

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ and ω scans'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_ambient_temperature      100
_diffrn_reflns_number            60126
_reflns_number_total             11994
_diffrn_reflns_av_R_equivalents  0.082
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 11994 
# Theoretical number of reflections is about 27409 


_diffrn_reflns_theta_min         1.467
_diffrn_reflns_theta_max         25.267
_diffrn_measured_fraction_theta_max 0.875

_diffrn_reflns_theta_full        25.267
_diffrn_measured_fraction_theta_full 0.875


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -15
_reflns_limit_h_max              16
_reflns_limit_k_min              -16
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   1.89
_oxford_diffrn_Wilson_scale      85.86

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -2.51
_refine_diff_density_max         1.82


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         11930
_refine_ls_number_restraints     65
_refine_ls_number_parameters     885
_oxford_refine_ls_R_factor_ref   0.1271
_refine_ls_wR_factor_ref         0.1865
_refine_ls_goodness_of_fit_ref   0.9210
_refine_ls_shift/su_max          0.0008454
_refine_ls_shift/su_mean         0.0000275


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11932
_refine_ls_R_factor_all          0.1272
_refine_ls_wR_factor_all         0.1867

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7264
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_gt          0.1614

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² +11.19P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Y1 Y -0.07155(5) 0.75124(4) 0.74474(3) 0.0259 1.0000 Uani . . . . . .
N1 N -0.1634(3) 0.8889(3) 0.8094(2) 0.0241 1.0000 Uani . . . . . .
N2 N -0.1601(4) 0.8886(3) 0.6796(2) 0.0297 1.0000 Uani . . . . . .
N3 N -0.0979(3) 0.7200(3) 0.8768(2) 0.0236 1.0000 Uani . . . . . .
N4 N 0.0100(4) 0.5852(3) 0.7402(2) 0.0291 1.0000 Uani . . . . . .
N5 N -0.1992(4) 0.6524(3) 0.7514(2) 0.0288 1.0000 Uani . . . . . .
N6 N 0.1106(3) 0.7158(3) 0.7524(2) 0.0267 1.0000 Uani . . . . . .
C1 C -0.2222(4) 0.9705(4) 0.7841(3) 0.0279 1.0000 Uani . . . . . .
C2 C -0.2289(4) 0.9700(4) 0.7178(3) 0.0258 1.0000 Uani . . . . . .
C3 C -0.3001(5) 1.0437(4) 0.6954(3) 0.0343 1.0000 Uani . . . . . .
C4 C -0.3596(4) 1.1223(4) 0.7341(3) 0.0324 1.0000 Uani . . . . . .
C5 C -0.3442(4) 1.1270(4) 0.7955(3) 0.0322 1.0000 Uani . . . . . .
C6 C -0.2769(4) 1.0542(3) 0.8216(3) 0.0238 1.0000 Uani . . . . . .
C7 C -0.2628(4) 1.0682(4) 0.8889(3) 0.0267 1.0000 Uani . . . . . .
C8 C -0.1868(4) 0.9803(4) 0.9087(2) 0.0253 1.0000 Uani . . . . . .
C9 C -0.1582(4) 0.9790(4) 0.9675(3) 0.0285 1.0000 Uani . . . . . .
C10 C -0.0999(4) 0.8981(4) 0.9929(3) 0.0289 1.0000 Uani . . . . . .
C11 C -0.0779(4) 0.8130(4) 0.9605(2) 0.0238 1.0000 Uani . . . . . .
C12 C -0.1078(4) 0.8106(3) 0.9041(2) 0.0230 1.0000 Uani . . . . . .
C13 C -0.1528(4) 0.8957(3) 0.8717(3) 0.0233 1.0000 Uani . . . . . .
C14 C -0.4382(5) 1.1994(4) 0.7082(3) 0.0478 1.0000 Uani . . . . . .
C15 C -0.0690(5) 0.9005(4) 1.0552(3) 0.0383 1.0000 Uani . . . . . .
C16 C -0.2230(5) 1.1606(4) 0.8832(3) 0.0369 1.0000 Uani . . . . . .
C17 C -0.3699(4) 1.0815(4) 0.9457(3) 0.0363 1.0000 Uani . . . . . .
C18 C -0.1369(5) 0.8838(4) 0.6144(3) 0.0365 1.0000 Uani . . . . . .
C19 C -0.0579(5) 0.7980(4) 0.5813(3) 0.0384 1.0000 Uani . . . . . .
C20 C -0.0040(5) 0.7317(4) 0.6215(3) 0.0326 1.0000 Uani . . . . . .
C21 C 0.0717(5) 0.6545(4) 0.5864(3) 0.0371 1.0000 Uani . . . . . .
C22 C 0.0917(6) 0.6403(4) 0.5186(3) 0.0521 1.0000 Uani . . . . . .
C23 C 0.0357(6) 0.7051(5) 0.4819(3) 0.0636 1.0000 Uani . . . . . .
C24 C -0.0384(6) 0.7856(4) 0.5124(3) 0.0588 1.0000 Uani . . . . . .
C25 C -0.1782(6) 0.9596(4) 0.5681(3) 0.0482 1.0000 Uani . . . . . .
C26 C -0.2591(8) 0.9469(5) 0.5450(4) 0.0788 1.0000 Uani . . . . . .
C27 C -0.3017(10) 1.0171(7) 0.5025(4) 0.1045 1.0000 Uani . . . . . .
C28 C -0.2600(10) 1.0991(7) 0.4825(4) 0.0982 1.0000 Uani . . . . . .
C29 C -0.1824(8) 1.1123(6) 0.5040(4) 0.0808 1.0000 Uani . . . . . .
C30 C -0.1402(6) 1.0416(4) 0.5475(3) 0.0569 1.0000 Uani . . . . . .
C31 C -0.1418(4) 0.6573(3) 0.9188(2) 0.0203 1.0000 Uani . . . . . .
C32 C -0.1205(4) 0.5560(3) 0.8995(2) 0.0217 1.0000 Uani . . . . . .
C33 C -0.0211(4) 0.4958(4) 0.8910(2) 0.0269 1.0000 Uani . . . . . .
C34 C -0.0042(5) 0.3983(4) 0.8843(3) 0.0305 1.0000 Uani . . . . . .
C35 C -0.0855(5) 0.3597(4) 0.8834(3) 0.0329 1.0000 Uani . . . . . .
C36 C -0.1849(5) 0.4191(4) 0.8902(3) 0.0302 1.0000 Uani . . . . . .
C37 C -0.2031(4) 0.5164(4) 0.8998(3) 0.0289 1.0000 Uani . . . . . .
C38 C -0.2129(4) 0.6749(3) 0.9895(2) 0.0198 1.0000 Uani . . . . . .
C39 C -0.2040(4) 0.6026(4) 1.0394(3) 0.0282 1.0000 Uani . . . . . .
C40 C -0.2644(5) 0.6166(4) 1.1057(3) 0.0398 1.0000 Uani . . . . . .
C41 C -0.3376(5) 0.7018(5) 1.1236(3) 0.0423 1.0000 Uani . . . . . .
C42 C -0.3510(4) 0.7731(4) 1.0743(3) 0.0340 1.0000 Uani . . . . . .
C43 C -0.2889(4) 0.7611(4) 1.0081(3) 0.0284 1.0000 Uani . . . . . .
C44 C -0.0409(5) 0.5213(4) 0.7287(2) 0.0313 1.0000 Uani . U . . . .
C45 C -0.1503(5) 0.5550(4) 0.7340(2) 0.0295 1.0000 Uani . . . . . .
C46 C -0.2093(5) 0.4904(4) 0.7297(3) 0.0347 1.0000 Uani . . . . . .
C47 C -0.1614(6) 0.3948(4) 0.7159(3) 0.0403 1.0000 Uani . . . . . .
C48 C -0.0531(5) 0.3644(4) 0.7055(3) 0.0388 1.0000 Uani . U . . . .
C49 C 0.0080(5) 0.4235(4) 0.7125(3) 0.0339 1.0000 Uani . U . . . .
C50 C 0.1273(5) 0.3857(4) 0.6974(3) 0.0357 1.0000 Uani . U . . . .
C51 C 0.1751(5) 0.4563(4) 0.7212(2) 0.0316 1.0000 Uani . . . . . .
C52 C 0.2794(5) 0.4311(4) 0.7210(3) 0.0354 1.0000 Uani . . . . . .
C53 C 0.3311(5) 0.4956(4) 0.7331(3) 0.0337 1.0000 Uani . . . . . .
C54 C 0.2727(5) 0.5895(4) 0.7455(3) 0.0308 1.0000 Uani . . . . . .
C55 C 0.1668(4) 0.6179(4) 0.7485(2) 0.0272 1.0000 Uani . . . . . .
C56 C 0.1154(5) 0.5515(4) 0.7370(2) 0.0279 1.0000 Uani . . . . . .
C57 C -0.2277(6) 0.3281(4) 0.7108(3) 0.0540 1.0000 Uani . . . . . .
C58 C 0.4452(5) 0.4659(4) 0.7319(3) 0.0440 1.0000 Uani . . . . . .
C59 C 0.1771(5) 0.3782(4) 0.6204(3) 0.0442 1.0000 Uani . . . . . .
C60 C 0.1551(5) 0.2836(4) 0.7305(3) 0.0458 1.0000 Uani . . . . . .
C61 C -0.2826(5) 0.6997(4) 0.7342(3) 0.0317 1.0000 Uani . . . . . .
C62 C -0.3529(4) 0.7841(4) 0.7739(3) 0.0291 1.0000 Uani . . . . . .
C63 C -0.3629(4) 0.7860(4) 0.8422(3) 0.0284 1.0000 Uani . . . . . .
C64 C -0.4322(4) 0.8610(4) 0.8812(3) 0.0315 1.0000 Uani . . . . . .
C65 C -0.4917(5) 0.9365(4) 0.8523(3) 0.0382 1.0000 Uani . . . . . .
C66 C -0.4833(5) 0.9363(4) 0.7846(3) 0.0396 1.0000 Uani . . . . . .
C67 C -0.4148(5) 0.8607(4) 0.7456(3) 0.0406 1.0000 Uani . . . . . .
C68 C -0.3133(6) 0.6749(4) 0.6769(3) 0.0410 1.0000 Uani . . . . . .
C69 C -0.4184(6) 0.6787(5) 0.6833(3) 0.0522 1.0000 Uani . . . . . .
C70 C -0.4442(8) 0.6549(6) 0.6295(4) 0.0792 1.0000 Uani . U . . . .
C71 C -0.3659(8) 0.6311(6) 0.5686(4) 0.0818 1.0000 Uani . U . . . .
C72 C -0.2626(8) 0.6296(5) 0.5624(3) 0.0715 1.0000 Uani . U . . . .
C73 C -0.2363(6) 0.6509(4) 0.6160(3) 0.0456 1.0000 Uani . . . . . .
C74 C 0.1326(4) 0.7821(4) 0.7802(3) 0.0281 1.0000 Uani . . . . . .
C75 C 0.1891(4) 0.7619(4) 0.8317(3) 0.0273 1.0000 Uani . . . . . .
C76 C 0.1662(4) 0.6932(4) 0.8833(3) 0.0305 1.0000 Uani . . . . . .
C77 C 0.2121(5) 0.6759(4) 0.9344(3) 0.0375 1.0000 Uani . . . . . .
C78 C 0.2849(5) 0.7267(5) 0.9341(3) 0.0458 1.0000 Uani . . . . . .
C79 C 0.3099(5) 0.7947(5) 0.8830(3) 0.0501 1.0000 Uani . . . . . .
C80 C 0.2633(5) 0.8123(4) 0.8318(3) 0.0402 1.0000 Uani . . . . . .
C81 C 0.0944(4) 0.8826(4) 0.7577(3) 0.0267 1.0000 Uani . . . . . .
C82 C 0.0724(4) 0.9606(4) 0.7978(3) 0.0316 1.0000 Uani . . . . . .
C83 C 0.0411(5) 1.0528(4) 0.7739(3) 0.0408 1.0000 Uani . . . . . .
C84 C 0.0297(5) 1.0698(4) 0.7102(4) 0.0528 1.0000 Uani . . . . . .
C85 C 0.0509(5) 0.9935(4) 0.6689(3) 0.0466 1.0000 Uani . . . . . .
C86 C 0.0835(5) 0.9013(4) 0.6934(3) 0.0358 1.0000 Uani . . . . . .
C100 C 0.4487(6) 0.4793(4) 0.5528(4) 0.0687(14) 1.0000 Uiso D . . . . .
C101 C 0.3678(5) 0.5622(5) 0.5545(3) 0.0687(14) 0.5000 Uiso D . . . . .
C102 C 0.3860(5) 0.6249(4) 0.4974(3) 0.0687(14) 1.0000 Uiso D . . . . .
C103 C 0.4828(7) 0.5946(6) 0.4471(4) 0.0687(14) 0.5000 Uiso D . . . . .
C104 C 0.4537(4) 0.5447(5) 0.5038(3) 0.0687(14) 0.5000 Uiso D . . . . .
C200 C 0.3904(14) 0.8754(10) 0.6500(10) 0.120(3) 0.5000 Uiso D . . . . .
C201 C 0.3483(11) 0.9766(10) 0.6584(9) 0.120(3) 0.5000 Uiso D . . . . .
C202 C 0.4291(9) 1.0262(9) 0.6168(10) 0.120(3) 0.5000 Uiso D . . . . .
C203 C 0.3801(12) 1.1271(9) 0.6135(10) 0.120(3) 0.5000 Uiso D . . . . .
C204 C 0.4539(15) 1.1734(11) 0.5640(10) 0.120(3) 0.5000 Uiso D . . . . .
C300 C -0.4794(8) 0.5357(13) 0.8599(5) 0.168(3) 0.5000 Uiso D . . . . .
C301 C -0.4957(6) 0.5654(5) 1.0326(5) 0.168(3) 1.0000 Uiso D . . . . .
C302 C -0.4851(6) 0.5899(4) 0.9683(5) 0.168(3) 1.0000 Uiso D . . . . .
C303 C -0.4916(7) 0.5188(7) 0.9313(3) 0.168(3) 1.0000 Uiso D . . . . .
H31 H -0.3087 1.0402 0.6534 0.032(2) 1.0000 Uiso R . . . . .
H51 H -0.3813 1.1809 0.8209 0.027(2) 1.0000 Uiso R . . . . .
H91 H -0.1797 1.0359 0.9906 0.024(2) 1.0000 Uiso R . . . . .
H111 H -0.0424 0.7558 0.9777 0.019(2) 1.0000 Uiso R . . . . .
H141 H -0.5034 1.1800 0.7186 0.068(2) 1.0000 Uiso R . . . . .
H142 H -0.4507 1.2590 0.7294 0.067(2) 1.0000 Uiso R . . . . .
H143 H -0.4097 1.2081 0.6602 0.067(2) 1.0000 Uiso R . . . . .
H151 H 0.0008 0.8613 1.0501 0.049(2) 1.0000 Uiso R . . . . .
H152 H -0.0708 0.9655 1.0628 0.048(2) 1.0000 Uiso R . . . . .
H153 H -0.1176 0.8759 1.0937 0.049(2) 1.0000 Uiso R . . . . .
H161 H -0.1587 1.1567 0.8459 0.052(2) 1.0000 Uiso R . . . . .
H162 H -0.2086 1.1668 0.9244 0.052(2) 1.0000 Uiso R . . . . .
H163 H -0.2757 1.2164 0.8763 0.052(2) 1.0000 Uiso R . . . . .
H171 H -0.3593 1.0864 0.9884 0.045(2) 1.0000 Uiso R . . . . .
H172 H -0.4174 1.1393 0.9356 0.044(2) 1.0000 Uiso R . . . . .
H173 H -0.4002 1.0270 0.9480 0.044(2) 1.0000 Uiso R . . . . .
H211 H 0.1099 0.6089 0.6107 0.035(2) 1.0000 Uiso R . . . . .
H221 H 0.1426 0.5863 0.4984 0.048(2) 1.0000 Uiso R . . . . .
H231 H 0.0493 0.6961 0.4361 0.067(2) 1.0000 Uiso R . . . . .
H241 H -0.0757 0.8310 0.4873 0.062(2) 1.0000 Uiso R . . . . .
H261 H -0.2839 0.8910 0.5574 0.098(2) 1.0000 Uiso R . . . . .
H271 H -0.3577 1.0111 0.4891 0.109(2) 1.0000 Uiso R . . . . .
H281 H -0.2860 1.1446 0.4525 0.109(2) 1.0000 Uiso R . . . . .
H291 H -0.1569 1.1679 0.4905 0.085(2) 1.0000 Uiso R . . . . .
H301 H -0.0865 1.0496 0.5629 0.064(2) 1.0000 Uiso R . . . . .
H331 H 0.0347 0.5222 0.8897 0.022(2) 1.0000 Uiso R . . . . .
H341 H 0.0631 0.3581 0.8804 0.030(2) 1.0000 Uiso R . . . . .
H351 H -0.0736 0.2935 0.8790 0.028(2) 1.0000 Uiso R . . . . .
H361 H -0.2391 0.3934 0.8874 0.031(2) 1.0000 Uiso R . . . . .
H371 H -0.2714 0.5560 0.9075 0.030(2) 1.0000 Uiso R . . . . .
H391 H -0.1552 0.5441 1.0271 0.027(2) 1.0000 Uiso R . . . . .
H401 H -0.2559 0.5678 1.1387 0.040(2) 1.0000 Uiso R . . . . .
H411 H -0.3781 0.7116 1.1686 0.040(2) 1.0000 Uiso R . . . . .
H421 H -0.4034 0.8299 1.0858 0.030(2) 1.0000 Uiso R . . . . .
H431 H -0.2980 0.8102 0.9753 0.022(2) 1.0000 Uiso R . . . . .
H461 H -0.2820 0.5128 0.7370 0.039(2) 1.0000 Uiso R . . . . .
H481 H -0.0198 0.3007 0.6939 0.038(2) 1.0000 Uiso R . . . . .
H521 H 0.3175 0.3678 0.7122 0.033(2) 1.0000 Uiso R . . . . .
H541 H 0.3064 0.6352 0.7513 0.026(2) 1.0000 Uiso R . . . . .
H571 H -0.1832 0.2750 0.6838 0.075(2) 1.0000 Uiso R . . . . .
H572 H -0.2805 0.3622 0.6900 0.075(2) 1.0000 Uiso R . . . . .
H573 H -0.2610 0.3043 0.7552 0.076(2) 1.0000 Uiso R . . . . .
H581 H 0.4874 0.4321 0.6917 0.052(2) 1.0000 Uiso R . . . . .
H582 H 0.4514 0.4248 0.7711 0.052(2) 1.0000 Uiso R . . . . .
H583 H 0.4691 0.5226 0.7325 0.053(2) 1.0000 Uiso R . . . . .
H591 H 0.2521 0.3524 0.6101 0.061(2) 1.0000 Uiso R . . . . .
H592 H 0.1468 0.3363 0.6041 0.061(2) 1.0000 Uiso R . . . . .
H593 H 0.1634 0.4414 0.5989 0.061(2) 1.0000 Uiso R . . . . .
H601 H 0.1224 0.2861 0.7788 0.065(2) 1.0000 Uiso R . . . . .
H602 H 0.2312 0.2622 0.7205 0.065(2) 1.0000 Uiso R . . . . .
H603 H 0.1296 0.2400 0.7121 0.065(2) 1.0000 Uiso R . . . . .
H631 H -0.3223 0.7347 0.8618 0.025(2) 1.0000 Uiso R . . . . .
H641 H -0.4387 0.8610 0.9271 0.033(2) 1.0000 Uiso R . . . . .
H651 H -0.5378 0.9879 0.8782 0.037(2) 1.0000 Uiso R . . . . .
H661 H -0.5244 0.9871 0.7651 0.037(2) 1.0000 Uiso R . . . . .
H671 H -0.4089 0.8609 0.6995 0.039(2) 1.0000 Uiso R . . . . .
H691 H -0.4700 0.6956 0.7243 0.055(2) 1.0000 Uiso R . . . . .
H701 H -0.5144 0.6564 0.6343 0.090(2) 1.0000 Uiso R . . . . .
H711 H -0.3832 0.6166 0.5324 0.100(2) 1.0000 Uiso R . . . . .
H721 H -0.2105 0.6148 0.5211 0.071(2) 1.0000 Uiso R . . . . .
H731 H -0.1661 0.6484 0.6126 0.047(2) 1.0000 Uiso R . . . . .
H761 H 0.1192 0.6571 0.8827 0.029(2) 1.0000 Uiso R . . . . .
H771 H 0.1939 0.6304 0.9696 0.038(2) 1.0000 Uiso R . . . . .
H781 H 0.3173 0.7155 0.9685 0.047(2) 1.0000 Uiso R . . . . .
H791 H 0.3589 0.8294 0.8831 0.047(2) 1.0000 Uiso R . . . . .
H801 H 0.2813 0.8578 0.7967 0.041(2) 1.0000 Uiso R . . . . .
H821 H 0.0781 0.9493 0.8416 0.032(2) 1.0000 Uiso R . . . . .
H831 H 0.0277 1.1046 0.8008 0.040(2) 1.0000 Uiso R . . . . .
H841 H 0.0069 1.1328 0.6948 0.054(2) 1.0000 Uiso R . . . . .
H851 H 0.0446 1.0049 0.6252 0.050(2) 1.0000 Uiso R . . . . .
H861 H 0.1002 0.8494 0.6660 0.031(2) 1.0000 Uiso R . . . . .
H1001 H 0.4393 0.4353 0.5909 0.074(16) 0.5000 Uiso R . . . . .
H1002 H 0.3879 0.4888 0.5914 0.074(16) 0.5000 Uiso R . . . . .
H1011 H 0.3054 0.5756 0.5918 0.074(16) 0.5000 Uiso R . . . . .
H1021 H 0.4134 0.6562 0.4552 0.074(16) 0.5000 Uiso R . . . . .
H1022 H 0.3749 0.6654 0.5330 0.074(16) 0.5000 Uiso R . . . . .
H1023 H 0.3209 0.6117 0.4994 0.074(16) 0.5000 Uiso R . . . . .
H1024 H 0.3371 0.6837 0.4929 0.074(16) 0.5000 Uiso R . . . . .
H1031 H 0.4955 0.6364 0.4080 0.074(16) 0.5000 Uiso R . . . . .
H2001 H 0.3388 0.8416 0.6777 0.1493 0.5000 Uiso R . . . . .
H2002 H 0.4543 0.8538 0.6625 0.1493 0.5000 Uiso R . . . . .
H2003 H 0.4050 0.8630 0.6033 0.1493 0.5000 Uiso R . . . . .
H2011 H 0.3338 0.9894 0.7049 0.1493 0.5000 Uiso R . . . . .
H2012 H 0.2845 0.9986 0.6458 0.1493 0.5000 Uiso R . . . . .
H2021 H 0.4863 1.0159 0.6358 0.1493 0.5000 Uiso R . . . . .
H2022 H 0.4555 1.0019 0.5722 0.1493 0.5000 Uiso R . . . . .
H2031 H 0.3649 1.1538 0.6565 0.1493 0.5000 Uiso R . . . . .
H2032 H 0.3156 1.1366 0.6022 0.1493 0.5000 Uiso R . . . . .
H2041 H 0.4230 1.2412 0.5613 0.1493 0.5000 Uiso R . . . . .
H2042 H 0.5183 1.1635 0.5755 0.1493 0.5000 Uiso R . . . . .
H2043 H 0.4690 1.1462 0.5212 0.1493 0.5000 Uiso R . . . . .
H3001 H -0.4893 0.4807 0.8432 0.2100 0.5000 Uiso R . . . . .
H3002 H -0.5293 0.5924 0.8511 0.2100 0.5000 Uiso R . . . . .
H3003 H -0.4089 0.5433 0.8375 0.2100 0.5000 Uiso R . . . . .
H3011 H -0.5037 0.6183 1.0592 0.2100 1.0000 Uiso R . . . . .
H3021 H -0.4682 0.6492 0.9472 0.2100 1.0000 Uiso R . . . . .
H3031 H -0.4941 0.5294 0.8855 0.2100 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12211(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y1 . N1 . 2.367(4) yes
Y1 . N2 . 2.529(4) yes
Y1 . N3 . 2.662(4) yes
Y1 . N4 . 2.358(4) yes
Y1 . N5 . 2.494(4) yes
Y1 . N6 . 2.475(5) yes
Y1 . C20 . 2.466(5) yes
N1 . C1 . 1.391(7) yes
N1 . C13 . 1.374(6) yes
N2 . C2 . 1.438(6) yes
N2 . C18 . 1.303(7) yes
N3 . C12 . 1.445(6) yes
N3 . C31 . 1.303(6) yes
N4 . C44 . 1.374(7) yes
N4 . C56 . 1.385(7) yes
N5 . C45 . 1.423(7) yes
N5 . C61 . 1.305(7) yes
N6 . C55 . 1.417(6) yes
N6 . C74 . 1.317(6) yes
C1 . C2 . 1.421(7) yes
C1 . C6 . 1.418(7) yes
C2 . C3 . 1.390(8) yes
C3 . C4 . 1.386(7) yes
C3 . H31 . 0.931 no
C4 . C5 . 1.379(8) yes
C4 . C14 . 1.514(8) yes
C5 . C6 . 1.389(7) yes
C5 . H51 . 0.930 no
C6 . C7 . 1.526(7) yes
C7 . C8 . 1.523(7) yes
C7 . C16 . 1.543(7) yes
C7 . C17 . 1.549(7) yes
C8 . C9 . 1.403(7) yes
C8 . C13 . 1.414(7) yes
C9 . C10 . 1.384(7) yes
C9 . H91 . 0.933 no
C10 . C11 . 1.388(7) yes
C10 . C15 . 1.501(7) yes
C11 . C12 . 1.373(7) yes
C11 . H111 . 0.936 no
C12 . C13 . 1.419(7) yes
C14 . H141 . 0.959 no
C14 . H142 . 0.964 no
C14 . H143 . 0.958 no
C15 . H151 . 0.957 no
C15 . H152 . 0.961 no
C15 . H153 . 0.962 no
C16 . H161 . 0.967 no
C16 . H162 . 0.961 no
C16 . H163 . 0.962 no
C17 . H171 . 0.963 no
C17 . H172 . 0.962 no
C17 . H173 . 0.969 no
C18 . C19 . 1.487(8) yes
C18 . C25 . 1.490(8) yes
C19 . C20 . 1.414(8) yes
C19 . C24 . 1.404(8) yes
C20 . C21 . 1.402(7) yes
C21 . C22 . 1.384(8) yes
C21 . H211 . 0.936 no
C22 . C23 . 1.371(9) yes
C22 . H221 . 0.937 no
C23 . C24 . 1.390(9) yes
C23 . H231 . 0.933 no
C24 . H241 . 0.936 no
C25 . C26 . 1.405(11) yes
C25 . C30 . 1.379(9) yes
C26 . C27 . 1.400(11) yes
C26 . H261 . 0.930 no
C27 . C28 . 1.405(14) yes
C27 . H271 . 0.925 no
C28 . C29 . 1.347(13) yes
C28 . H281 . 0.931 no
C29 . C30 . 1.414(10) yes
C29 . H291 . 0.931 no
C30 . H301 . 0.933 no
C31 . C32 . 1.489(7) yes
C31 . C38 . 1.496(7) yes
C32 . C33 . 1.383(7) yes
C32 . C37 . 1.395(7) yes
C33 . C34 . 1.379(7) yes
C33 . H331 . 0.933 no
C34 . C35 . 1.376(8) yes
C34 . H341 . 0.939 no
C35 . C36 . 1.383(8) yes
C35 . H351 . 0.936 no
C36 . C37 . 1.383(7) yes
C36 . H361 . 0.935 no
C37 . H371 . 0.937 no
C38 . C39 . 1.392(7) yes
C38 . C43 . 1.401(7) yes
C39 . C40 . 1.376(7) yes
C39 . H391 . 0.934 no
C40 . C41 . 1.372(8) yes
C40 . H401 . 0.935 no
C41 . C42 . 1.383(8) yes
C41 . H411 . 0.932 no
C42 . C43 . 1.376(7) yes
C42 . H421 . 0.934 no
C43 . H431 . 0.936 no
C44 . C45 . 1.426(8) yes
C44 . C49 . 1.423(7) yes
C45 . C46 . 1.409(7) yes
C46 . C47 . 1.384(8) yes
C46 . H461 . 0.934 no
C47 . C48 . 1.389(9) yes
C47 . C57 . 1.519(8) yes
C48 . C49 . 1.389(8) yes
C48 . H481 . 0.936 no
C49 . C50 . 1.526(8) yes
C50 . C51 . 1.546(8) yes
C50 . C59 . 1.538(7) yes
C50 . C60 . 1.552(8) yes
C51 . C52 . 1.383(8) yes
C51 . C56 . 1.417(7) yes
C52 . C53 . 1.396(8) yes
C52 . H521 . 0.932 no
C53 . C54 . 1.387(7) yes
C53 . C58 . 1.507(8) yes
C54 . C55 . 1.389(8) yes
C54 . H541 . 0.936 no
C55 . C56 . 1.410(7) yes
C57 . H571 . 0.958 no
C57 . H572 . 0.961 no
C57 . H573 . 0.958 no
C58 . H581 . 0.959 no
C58 . H582 . 0.963 no
C58 . H583 . 0.958 no
C59 . H591 . 0.962 no
C59 . H592 . 0.962 no
C59 . H593 . 0.965 no
C60 . H601 . 0.965 no
C60 . H602 . 0.970 no
C60 . H603 . 0.962 no
C61 . C62 . 1.488(8) yes
C61 . C68 . 1.499(8) yes
C62 . C63 . 1.394(7) yes
C62 . C67 . 1.401(8) yes
C63 . C64 . 1.384(7) yes
C63 . H631 . 0.939 no
C64 . C65 . 1.380(8) yes
C64 . H641 . 0.935 no
C65 . C66 . 1.382(8) yes
C65 . H651 . 0.936 no
C66 . C67 . 1.388(8) yes
C66 . H661 . 0.937 no
C67 . H671 . 0.939 no
C68 . C69 . 1.393(9) yes
C68 . C73 . 1.383(8) yes
C69 . C70 . 1.387(9) yes
C69 . H691 . 0.931 no
C70 . C71 . 1.390(11) yes
C70 . H701 . 0.932 no
C71 . C72 . 1.378(11) yes
C71 . H711 . 0.924 no
C72 . C73 . 1.373(8) yes
C72 . H721 . 0.935 no
C73 . H731 . 0.935 no
C74 . C75 . 1.479(8) yes
C74 . C81 . 1.477(7) yes
C75 . C76 . 1.387(7) yes
C75 . C80 . 1.398(8) yes
C76 . C77 . 1.373(8) yes
C76 . H761 . 0.932 no
C77 . C78 . 1.384(8) yes
C77 . H771 . 0.937 no
C78 . C79 . 1.378(9) yes
C78 . H781 . 0.939 no
C79 . C80 . 1.381(8) yes
C79 . H791 . 0.938 no
C80 . H801 . 0.937 no
C81 . C82 . 1.396(7) yes
C81 . C86 . 1.387(7) yes
C82 . C83 . 1.368(8) yes
C82 . H821 . 0.934 no
C83 . C84 . 1.375(9) yes
C83 . H831 . 0.933 no
C84 . C85 . 1.392(8) yes
C84 . H841 . 0.932 no
C85 . C86 . 1.376(8) yes
C85 . H851 . 0.936 no
C86 . H861 . 0.932 no
C100 . C104 2_666 1.469(12) yes
C100 . C103 2_666 1.223(11) yes
C100 . C101 . 1.398(5) yes
C100 . C104 . 1.300(6) yes
C100 . H1001 . 0.950 no
C100 . H1002 . 0.950 no
C101 . C102 . 1.400(3) yes
C101 . C104 . 1.299(3) yes
C101 . H1002 . 1.254 no
C101 . H1011 . 0.950 no
C102 . C103 . 1.407(5) yes
C102 . C104 . 1.302(4) yes
C102 . H1021 . 0.950 no
C102 . H1022 . 0.950 no
C102 . H1023 . 0.950 no
C102 . H1024 . 0.950 no
C103 . H1001 2_666 1.122 no
C103 . C104 . 1.312(6) yes
C103 . H1021 . 1.103 no
C103 . H1031 . 0.950 no
C104 . C104 2_666 1.538(11) yes
C200 . C201 . 1.429(9) yes
C200 . H2001 . 0.960 no
C200 . H2002 . 0.960 no
C200 . H2003 . 0.960 no
C201 . C202 . 1.463(9) yes
C201 . H2011 . 0.960 no
C201 . H2012 . 0.960 no
C202 . C203 . 1.436(9) yes
C202 . H2021 . 0.960 no
C202 . H2022 . 0.960 no
C203 . C204 . 1.433(9) yes
C203 . H2031 . 0.960 no
C203 . H2032 . 0.960 no
C204 . H2041 . 0.960 no
C204 . H2042 . 0.960 no
C204 . H2043 . 0.960 no
C300 . C303 . 1.444(9) yes
C300 . H3001 . 0.960 no
C300 . H3002 . 0.960 no
C300 . H3003 . 0.960 no
C301 . C303 2_467 1.367(8) yes
C301 . C302 . 1.318(8) yes
C301 . H3011 . 0.960 no
C302 . C303 . 1.394(8) yes
C302 . H3021 . 0.960 no
C303 . H3031 . 0.960 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Y1 . N2 . 66.83(14) yes
N1 . Y1 . N3 . 65.86(13) yes
N2 . Y1 . N3 . 131.10(13) yes
N1 . Y1 . N4 . 149.43(14) yes
N2 . Y1 . N4 . 141.95(14) yes
N3 . Y1 . N4 . 83.62(13) yes
N1 . Y1 . N5 . 108.50(14) yes
N2 . Y1 . N5 . 93.02(15) yes
N3 . Y1 . N5 . 90.56(13) yes
N4 . Y1 . N5 . 68.28(16) yes
N1 . Y1 . N6 . 105.02(14) yes
N2 . Y1 . N6 . 128.02(14) yes
N3 . Y1 . N6 . 76.50(13) yes
N4 . Y1 . N6 . 67.46(15) yes
N5 . Y1 . N6 . 134.91(15) yes
N1 . Y1 . C20 . 131.45(16) yes
N2 . Y1 . C20 . 67.24(16) yes
N3 . Y1 . C20 . 161.65(16) yes
N4 . Y1 . C20 . 79.08(16) yes
N5 . Y1 . C20 . 88.71(16) yes
N6 . Y1 . C20 . 91.14(17) yes
Y1 . N1 . C1 . 122.3(3) yes
Y1 . N1 . C13 . 121.1(3) yes
C1 . N1 . C13 . 116.3(4) yes
Y1 . N2 . C2 . 116.4(3) yes
Y1 . N2 . C18 . 118.9(4) yes
C2 . N2 . C18 . 124.6(5) yes
Y1 . N3 . C12 . 107.5(3) yes
Y1 . N3 . C31 . 129.6(3) yes
C12 . N3 . C31 . 116.4(4) yes
Y1 . N4 . C44 . 120.0(4) yes
Y1 . N4 . C56 . 121.4(3) yes
C44 . N4 . C56 . 117.7(4) yes
Y1 . N5 . C45 . 113.7(4) yes
Y1 . N5 . C61 . 114.1(3) yes
C45 . N5 . C61 . 121.5(5) yes
Y1 . N6 . C55 . 116.5(3) yes
Y1 . N6 . C74 . 115.6(3) yes
C55 . N6 . C74 . 124.3(5) yes
N1 . C1 . C2 . 118.6(4) yes
N1 . C1 . C6 . 123.3(5) yes
C2 . C1 . C6 . 118.1(5) yes
N2 . C2 . C1 . 114.9(5) yes
N2 . C2 . C3 . 125.5(5) yes
C1 . C2 . C3 . 119.7(5) yes
C2 . C3 . C4 . 121.8(5) yes
C2 . C3 . H31 . 119.4 no
C4 . C3 . H31 . 118.8 no
C3 . C4 . C5 . 117.9(5) yes
C3 . C4 . C14 . 119.8(5) yes
C5 . C4 . C14 . 122.3(5) yes
C4 . C5 . C6 . 122.9(5) yes
C4 . C5 . H51 . 118.7 no
C6 . C5 . H51 . 118.4 no
C1 . C6 . C5 . 119.0(5) yes
C1 . C6 . C7 . 122.3(5) yes
C5 . C6 . C7 . 118.7(4) yes
C6 . C7 . C8 . 110.4(4) yes
C6 . C7 . C16 . 109.1(4) yes
C8 . C7 . C16 . 111.5(4) yes
C6 . C7 . C17 . 110.5(4) yes
C8 . C7 . C17 . 107.8(4) yes
C16 . C7 . C17 . 107.5(4) yes
C7 . C8 . C9 . 120.3(4) yes
C7 . C8 . C13 . 120.2(5) yes
C9 . C8 . C13 . 119.2(5) yes
C8 . C9 . C10 . 123.5(5) yes
C8 . C9 . H91 . 118.0 no
C10 . C9 . H91 . 118.5 no
C9 . C10 . C11 . 116.4(5) yes
C9 . C10 . C15 . 121.8(5) yes
C11 . C10 . C15 . 121.7(5) yes
C10 . C11 . C12 . 121.7(5) yes
C10 . C11 . H111 . 119.2 no
C12 . C11 . H111 . 119.2 no
N3 . C12 . C11 . 120.9(5) yes
N3 . C12 . C13 . 117.0(4) yes
C11 . C12 . C13 . 122.1(4) yes
C12 . C13 . C8 . 115.8(5) yes
C12 . C13 . N1 . 118.4(4) yes
C8 . C13 . N1 . 125.8(5) yes
C4 . C14 . H141 . 109.7 no
C4 . C14 . H142 . 109.4 no
H141 . C14 . H142 . 109.5 no
C4 . C14 . H143 . 108.9 no
H141 . C14 . H143 . 109.7 no
H142 . C14 . H143 . 109.6 no
C10 . C15 . H151 . 109.9 no
C10 . C15 . H152 . 110.0 no
H151 . C15 . H152 . 109.3 no
C10 . C15 . H153 . 109.5 no
H151 . C15 . H153 . 109.0 no
H152 . C15 . H153 . 109.1 no
C7 . C16 . H161 . 109.7 no
C7 . C16 . H162 . 109.2 no
H161 . C16 . H162 . 109.1 no
C7 . C16 . H163 . 110.4 no
H161 . C16 . H163 . 109.7 no
H162 . C16 . H163 . 108.7 no
C7 . C17 . H171 . 109.7 no
C7 . C17 . H172 . 109.0 no
H171 . C17 . H172 . 109.7 no
C7 . C17 . H173 . 109.7 no
H171 . C17 . H173 . 109.6 no
H172 . C17 . H173 . 109.1 no
N2 . C18 . C19 . 118.4(5) yes
N2 . C18 . C25 . 125.9(5) yes
C19 . C18 . C25 . 115.7(5) yes
C18 . C19 . C20 . 117.6(5) yes
C18 . C19 . C24 . 120.0(5) yes
C20 . C19 . C24 . 122.4(5) yes
C19 . C20 . Y1 . 117.0(4) yes
C19 . C20 . C21 . 114.3(5) yes
Y1 . C20 . C21 . 127.9(4) yes
C20 . C21 . C22 . 124.3(6) yes
C20 . C21 . H211 . 117.6 no
C22 . C21 . H211 . 118.1 no
C21 . C22 . C23 . 119.4(6) yes
C21 . C22 . H221 . 119.8 no
C23 . C22 . H221 . 120.7 no
C22 . C23 . C24 . 120.0(6) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 120.3 no
C19 . C24 . C23 . 119.5(6) yes
C19 . C24 . H241 . 120.0 no
C23 . C24 . H241 . 120.5 no
C18 . C25 . C26 . 118.5(6) yes
C18 . C25 . C30 . 122.3(7) yes
C26 . C25 . C30 . 119.1(6) yes
C25 . C26 . C27 . 120.5(9) yes
C25 . C26 . H261 . 120.0 no
C27 . C26 . H261 . 119.5 no
C26 . C27 . C28 . 118.4(10) yes
C26 . C27 . H271 . 121.2 no
C28 . C27 . H271 . 120.5 no
C27 . C28 . C29 . 121.9(9) yes
C27 . C28 . H281 . 118.6 no
C29 . C28 . H281 . 119.5 no
C28 . C29 . C30 . 119.6(9) yes
C28 . C29 . H291 . 120.0 no
C30 . C29 . H291 . 120.4 no
C29 . C30 . C25 . 120.5(8) yes
C29 . C30 . H301 . 120.7 no
C25 . C30 . H301 . 118.7 no
N3 . C31 . C32 . 120.8(4) yes
N3 . C31 . C38 . 126.2(4) yes
C32 . C31 . C38 . 113.0(4) yes
C31 . C32 . C33 . 120.0(4) yes
C31 . C32 . C37 . 120.6(5) yes
C33 . C32 . C37 . 118.6(5) yes
C32 . C33 . C34 . 120.8(5) yes
C32 . C33 . H331 . 119.0 no
C34 . C33 . H331 . 120.2 no
C33 . C34 . C35 . 120.3(5) yes
C33 . C34 . H341 . 119.7 no
C35 . C34 . H341 . 120.0 no
C34 . C35 . C36 . 119.7(5) yes
C34 . C35 . H351 . 120.0 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C37 . 120.1(5) yes
C35 . C36 . H361 . 119.6 no
C37 . C36 . H361 . 120.3 no
C32 . C37 . C36 . 120.4(5) yes
C32 . C37 . H371 . 119.3 no
C36 . C37 . H371 . 120.4 no
C31 . C38 . C39 . 118.9(4) yes
C31 . C38 . C43 . 123.1(4) yes
C39 . C38 . C43 . 117.9(5) yes
C38 . C39 . C40 . 121.2(5) yes
C38 . C39 . H391 . 118.5 no
C40 . C39 . H391 . 120.3 no
C39 . C40 . C41 . 120.3(5) yes
C39 . C40 . H401 . 119.9 no
C41 . C40 . H401 . 119.8 no
C40 . C41 . C42 . 119.4(5) yes
C40 . C41 . H411 . 120.3 no
C42 . C41 . H411 . 120.3 no
C41 . C42 . C43 . 120.8(5) yes
C41 . C42 . H421 . 119.7 no
C43 . C42 . H421 . 119.5 no
C38 . C43 . C42 . 120.3(5) yes
C38 . C43 . H431 . 119.7 no
C42 . C43 . H431 . 120.0 no
N4 . C44 . C45 . 117.9(5) yes
N4 . C44 . C49 . 124.4(6) yes
C45 . C44 . C49 . 117.7(5) yes
C44 . C45 . N5 . 117.5(5) yes
C44 . C45 . C46 . 120.4(5) yes
N5 . C45 . C46 . 121.7(5) yes
C45 . C46 . C47 . 121.0(6) yes
C45 . C46 . H461 . 119.1 no
C47 . C46 . H461 . 119.8 no
C46 . C47 . C48 . 118.0(5) yes
C46 . C47 . C57 . 119.3(6) yes
C48 . C47 . C57 . 122.7(5) yes
C47 . C48 . C49 . 123.4(5) yes
C47 . C48 . H481 . 118.3 no
C49 . C48 . H481 . 118.4 no
C44 . C49 . C48 . 119.1(6) yes
C44 . C49 . C50 . 120.7(5) yes
C48 . C49 . C50 . 120.1(5) yes
C49 . C50 . C51 . 110.6(4) yes
C49 . C50 . C59 . 108.4(5) yes
C51 . C50 . C59 . 108.0(4) yes
C49 . C50 . C60 . 111.3(5) yes
C51 . C50 . C60 . 110.6(5) yes
C59 . C50 . C60 . 107.8(4) yes
C50 . C51 . C52 . 120.8(5) yes
C50 . C51 . C56 . 120.0(5) yes
C52 . C51 . C56 . 118.9(5) yes
C51 . C52 . C53 . 123.5(5) yes
C51 . C52 . H521 . 118.4 no
C53 . C52 . H521 . 118.0 no
C52 . C53 . C54 . 116.7(6) yes
C52 . C53 . C58 . 122.1(5) yes
C54 . C53 . C58 . 121.2(5) yes
C53 . C54 . C55 . 122.1(5) yes
C53 . C54 . H541 . 118.6 no
C55 . C54 . H541 . 119.3 no
N6 . C55 . C54 . 122.2(5) yes
N6 . C55 . C56 . 116.7(5) yes
C54 . C55 . C56 . 120.3(5) yes
C51 . C56 . C55 . 118.3(5) yes
C51 . C56 . N4 . 124.6(5) yes
C55 . C56 . N4 . 117.1(5) yes
C47 . C57 . H571 . 109.4 no
C47 . C57 . H572 . 110.0 no
H571 . C57 . H572 . 108.8 no
C47 . C57 . H573 . 109.4 no
H571 . C57 . H573 . 109.4 no
H572 . C57 . H573 . 109.8 no
C53 . C58 . H581 . 110.0 no
C53 . C58 . H582 . 109.5 no
H581 . C58 . H582 . 109.6 no
C53 . C58 . H583 . 108.7 no
H581 . C58 . H583 . 109.4 no
H582 . C58 . H583 . 109.6 no
C50 . C59 . H591 . 109.6 no
C50 . C59 . H592 . 109.6 no
H591 . C59 . H592 . 109.3 no
C50 . C59 . H593 . 109.3 no
H591 . C59 . H593 . 109.6 no
H592 . C59 . H593 . 109.5 no
C50 . C60 . H601 . 109.3 no
C50 . C60 . H602 . 109.2 no
H601 . C60 . H602 . 109.7 no
C50 . C60 . H603 . 108.9 no
H601 . C60 . H603 . 110.2 no
H602 . C60 . H603 . 109.5 no
N5 . C61 . C62 . 118.5(5) yes
N5 . C61 . C68 . 124.4(5) yes
C62 . C61 . C68 . 117.1(5) yes
C61 . C62 . C63 . 120.0(5) yes
C61 . C62 . C67 . 122.0(5) yes
C63 . C62 . C67 . 118.0(5) yes
C62 . C63 . C64 . 121.1(5) yes
C62 . C63 . H631 . 118.6 no
C64 . C63 . H631 . 120.3 no
C63 . C64 . C65 . 120.1(5) yes
C63 . C64 . H641 . 120.2 no
C65 . C64 . H641 . 119.7 no
C64 . C65 . C66 . 119.9(6) yes
C64 . C65 . H651 . 120.5 no
C66 . C65 . H651 . 119.6 no
C65 . C66 . C67 . 120.2(6) yes
C65 . C66 . H661 . 119.9 no
C67 . C66 . H661 . 120.0 no
C62 . C67 . C66 . 120.7(5) yes
C62 . C67 . H671 . 119.3 no
C66 . C67 . H671 . 120.0 no
C61 . C68 . C69 . 121.2(6) yes
C61 . C68 . C73 . 119.2(6) yes
C69 . C68 . C73 . 119.6(6) yes
C68 . C69 . C70 . 119.8(7) yes
C68 . C69 . H691 . 119.2 no
C70 . C69 . H691 . 121.0 no
C69 . C70 . C71 . 119.8(8) yes
C69 . C70 . H701 . 119.5 no
C71 . C70 . H701 . 120.6 no
C70 . C71 . C72 . 119.8(7) yes
C70 . C71 . H711 . 119.9 no
C72 . C71 . H711 . 120.2 no
C71 . C72 . C73 . 120.5(7) yes
C71 . C72 . H721 . 119.4 no
C73 . C72 . H721 . 120.0 no
C68 . C73 . C72 . 120.4(7) yes
C68 . C73 . H731 . 118.6 no
C72 . C73 . H731 . 121.0 no
N6 . C74 . C75 . 124.6(5) yes
N6 . C74 . C81 . 115.4(5) yes
C75 . C74 . C81 . 119.9(4) yes
C74 . C75 . C76 . 119.8(5) yes
C74 . C75 . C80 . 122.2(5) yes
C76 . C75 . C80 . 117.9(5) yes
C75 . C76 . C77 . 121.9(5) yes
C75 . C76 . H761 . 118.7 no
C77 . C76 . H761 . 119.3 no
C76 . C77 . C78 . 119.5(6) yes
C76 . C77 . H771 . 120.6 no
C78 . C77 . H771 . 120.0 no
C77 . C78 . C79 . 119.7(6) yes
C77 . C78 . H781 . 120.6 no
C79 . C78 . H781 . 119.7 no
C78 . C79 . C80 . 120.7(6) yes
C78 . C79 . H791 . 119.5 no
C80 . C79 . H791 . 119.9 no
C75 . C80 . C79 . 120.2(6) yes
C75 . C80 . H801 . 119.3 no
C79 . C80 . H801 . 120.5 no
C74 . C81 . C82 . 122.6(5) yes
C74 . C81 . C86 . 119.2(5) yes
C82 . C81 . C86 . 118.2(5) yes
C81 . C82 . C83 . 120.5(6) yes
C81 . C82 . H821 . 119.3 no
C83 . C82 . H821 . 120.2 no
C82 . C83 . C84 . 120.5(5) yes
C82 . C83 . H831 . 119.9 no
C84 . C83 . H831 . 119.6 no
C83 . C84 . C85 . 120.4(6) yes
C83 . C84 . H841 . 119.7 no
C85 . C84 . H841 . 119.9 no
C84 . C85 . C86 . 118.5(6) yes
C84 . C85 . H851 . 120.6 no
C86 . C85 . H851 . 120.8 no
C81 . C86 . C85 . 121.9(5) yes
C81 . C86 . H861 . 118.3 no
C85 . C86 . H861 . 119.8 no
C104 2_666 C100 . C103 2_666 57.4(5) yes
C104 2_666 C100 . C101 . 124.5(5) yes
C103 2_666 C100 . C101 . 177.9(7) yes
C104 2_666 C100 . C104 . 67.1(5) yes
C103 2_666 C100 . C104 . 124.6(7) yes
C101 . C100 . C104 . 57.40(11) yes
C104 2_666 C100 . H1001 . 118.1 no
C103 2_666 C100 . H1001 . 60.7 no
C101 . C100 . H1001 . 117.4 no
C104 . C100 . H1001 . 174.8 no
C104 2_666 C100 . H1002 . 174.4 no
C103 2_666 C100 . H1002 . 117.0 no
C101 . C100 . H1002 . 61.1 no
C104 . C100 . H1002 . 118.5 no
H1001 . C100 . H1002 . 56.3 no
C100 . C101 . C102 . 115.078(13) yes
C100 . C101 . C104 . 57.50(11) yes
C102 . C101 . C104 . 57.58(11) yes
C100 . C101 . H1002 . 41.5 no
C102 . C101 . H1002 . 156.6 no
C104 . C101 . H1002 . 99.0 no
C100 . C101 . H1011 . 122.6 no
C102 . C101 . H1011 . 122.4 no
C104 . C101 . H1011 . 179.3 no
H1002 . C101 . H1011 . 81.0 no
C101 . C102 . C103 . 115.077(13) yes
C101 . C102 . C104 . 57.32(11) yes
C103 . C102 . C104 . 57.76(11) yes
C101 . C102 . H1021 . 166.6 no
C103 . C102 . H1021 . 51.5 no
C104 . C102 . H1021 . 109.2 no
C101 . C102 . H1022 . 77.8 no
C103 . C102 . H1022 . 125.0 no
C104 . C102 . H1022 . 109.3 no
H1021 . C102 . H1022 . 109.5 no
C101 . C102 . H1023 . 77.4 no
C103 . C102 . H1023 . 125.4 no
C104 . C102 . H1023 . 109.9 no
H1021 . C102 . H1023 . 109.5 no
H1022 . C102 . H1023 . 109.5 no
C101 . C102 . H1024 . 122.8 no
C103 . C102 . H1024 . 122.1 no
C104 . C102 . H1024 . 179.5 no
H1021 . C102 . H1024 . 70.6 no
H1022 . C102 . H1024 . 70.3 no
H1023 . C102 . H1024 . 70.7 no
H1001 2_666 C103 . C102 . 175.3 no
H1001 2_666 C103 . C100 2_666 47.5 no
C102 . C103 . C100 2_666 127.9(7) yes
H1001 2_666 C103 . C104 . 118.3 no
C102 . C103 . C104 . 57.14(11) yes
C100 2_666 C103 . C104 . 70.8(7) yes
H1001 2_666 C103 . H1021 . 142.2 no
C102 . C103 . H1021 . 42.4 no
C100 2_666 C103 . H1021 . 170.2 no
C104 . C103 . H1021 . 99.5 no
H1001 2_666 C103 . H1031 . 68.9 no
C102 . C103 . H1031 . 115.6 no
C100 2_666 C103 . H1031 . 116.5 no
C104 . C103 . H1031 . 172.8 no
H1021 . C103 . H1031 . 73.2 no
C104 2_666 C104 . C100 2_666 51.2(4) yes
C104 2_666 C104 . C103 . 103.0(6) yes
C100 2_666 C104 . C103 . 51.8(5) yes
C104 2_666 C104 . C102 . 168.1(6) yes
C100 2_666 C104 . C102 . 116.9(5) yes
C103 . C104 . C102 . 65.104(13) yes
C104 2_666 C104 . C100 . 61.7(6) yes
C100 2_666 C104 . C100 . 112.9(5) yes
C103 . C104 . C100 . 164.68(4) yes
C102 . C104 . C100 . 130.208(16) yes
C104 2_666 C104 . C101 . 126.8(6) yes
C100 2_666 C104 . C101 . 177.7(6) yes
C103 . C104 . C101 . 130.208(17) yes
C102 . C104 . C101 . 65.105(13) yes
C100 . C104 . C101 . 65.103(13) yes
C201 . C200 . H2001 . 109.0 no
C201 . C200 . H2002 . 111.1 no
H2001 . C200 . H2002 . 109.5 no
C201 . C200 . H2003 . 108.3 no
H2001 . C200 . H2003 . 109.5 no
H2002 . C200 . H2003 . 109.5 no
C200 . C201 . C202 . 107.901(12) yes
C200 . C201 . H2011 . 108.6 no
C202 . C201 . H2011 . 108.7 no
C200 . C201 . H2012 . 111.4 no
C202 . C201 . H2012 . 110.7 no
H2011 . C201 . H2012 . 109.5 no
C201 . C202 . C203 . 107.901(16) yes
C201 . C202 . H2021 . 110.9 no
C203 . C202 . H2021 . 110.4 no
C201 . C202 . H2022 . 108.8 no
C203 . C202 . H2022 . 109.4 no
H2021 . C202 . H2022 . 109.5 no
C202 . C203 . C204 . 107.902(12) yes
C202 . C203 . H2031 . 109.3 no
C204 . C203 . H2031 . 108.3 no
C202 . C203 . H2032 . 110.4 no
C204 . C203 . H2032 . 111.4 no
H2031 . C203 . H2032 . 109.5 no
C203 . C204 . H2041 . 109.4 no
C203 . C204 . H2042 . 111.1 no
H2041 . C204 . H2042 . 109.5 no
C203 . C204 . H2043 . 108.0 no
H2041 . C204 . H2043 . 109.5 no
H2042 . C204 . H2043 . 109.5 no
C303 . C300 . H3001 . 108.6 no
C303 . C300 . H3002 . 111.7 no
H3001 . C300 . H3002 . 109.5 no
C303 . C300 . H3003 . 108.1 no
H3001 . C300 . H3003 . 109.5 no
H3002 . C300 . H3003 . 109.5 no
C303 2_467 C301 . C302 . 131.09(5) yes
C303 2_467 C301 . H3011 . 114.9 no
C302 . C301 . H3011 . 113.5 no
C301 . C302 . C303 . 114.433(6) yes
C301 . C302 . H3021 . 123.5 no
C303 . C302 . H3021 . 121.8 no
C300 . C303 . C302 . 120.000(11) yes
C300 . C303 . C301 2_467 125.48(7) yes
C302 . C303 . C301 2_467 114.433(12) yes
C300 . C303 . H3031 . 8.4 no
C302 . C303 . H3031 . 123.3 no
C301 2_467 C303 . H3031 . 121.9 no
C103 2_666 H1001 . C100 . 71.8 no
C100 . H1002 . C101 . 77.4 no
C103 . H1021 . C102 . 86.2 no


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane/toluene'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_cpd2
_database_code_depnum_ccdc_archive 'CCDC 1062736'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;
_cell_length_a                   13.055(3)
_cell_length_b                   14.122(3)
_cell_length_c                   24.089(5)
_cell_angle_alpha                106.793(3)
_cell_angle_beta                 94.276(3)
_cell_angle_gamma                98.405(3)
_cell_volume                     4174.0(16)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540
1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C104 H91 N6 Y1 
# Dc =      1.20 Fooo =   1617.24 Mu =      7.51 M =   1513.81
# Found Formula = C106.09 H91.09 N6 Y1 
# Dc =      1.22 FOOO =   1617.24 Mu =      7.52 M =   1538.98

_chemical_formula_sum            'C106.09 H91.09 N6 Y1'
_chemical_formula_moiety         'C86 H71 N6 Y1, 3.348(C6 H6)'
_chemical_compound_source        ?
_chemical_formula_weight         1538.91


_cell_measurement_reflns_used    9329
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.65
_cell_measurement_temperature    150(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_min          0.190
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_max          0.254

_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1617.236
_exptl_absorpt_coefficient_mu    0.752

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2001)'
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_T_max  0.7458

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            100346
_reflns_number_total             21554
_diffrn_reflns_av_R_equivalents  0.041
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 21554 
# Theoretical number of reflections is about 43286 


_diffrn_reflns_theta_min         1.518
_diffrn_reflns_theta_max         28.734
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        28.734
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              -19
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              32

_oxford_diffrn_Wilson_B_factor   1.85
_oxford_diffrn_Wilson_scale      108.99

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.82
_refine_diff_density_max         1.06


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         21480
_refine_ls_number_restraints     164
_refine_ls_number_parameters     1111
_oxford_refine_ls_R_factor_ref   0.0660
_refine_ls_wR_factor_ref         0.1208
_refine_ls_goodness_of_fit_ref   0.9701
_refine_ls_shift/su_max          0.0018540
_refine_ls_shift/su_mean         0.0000714


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        21483
_refine_ls_R_factor_all          0.0661
_refine_ls_wR_factor_all         0.1209

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                16009
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_gt          0.1104

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 4.89P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Y1 Y 1.029377(16) 0.538299(14) 0.747976(8) 0.0201 1.0000 Uani . . . . . .
N1 N 0.97622(13) 0.37369(12) 0.68773(7) 0.0194 1.0000 Uani . . . . . .
N2 N 1.17639(13) 0.45811(12) 0.70318(7) 0.0212 1.0000 Uani . . . . . .
N3 N 0.86261(14) 0.48607(12) 0.74975(7) 0.0211 1.0000 Uani . . . . . .
N4 N 1.04117(14) 0.71193(12) 0.77596(7) 0.0216 1.0000 Uani . . . . . .
N5 N 1.03657(13) 0.61154(12) 0.66342(7) 0.0201 1.0000 Uani . . . . . .
N6 N 0.93327(14) 0.60596(12) 0.83734(7) 0.0227 1.0000 Uani . . . . . .
C1 C 1.04183(16) 0.31531(14) 0.65874(8) 0.0194 1.0000 Uani . . . . . .
C2 C 1.14861(16) 0.35842(14) 0.66440(8) 0.0202 1.0000 Uani . . . . . .
C3 C 1.22046(16) 0.30133(15) 0.63785(9) 0.0220 1.0000 Uani . . . . . .
C4 C 1.18856(16) 0.20210(15) 0.60337(9) 0.0230 1.0000 Uani . . . . . .
C5 C 1.08320(16) 0.16098(15) 0.59681(9) 0.0238 1.0000 Uani . . . . . .
C6 C 1.00935(16) 0.21356(14) 0.62358(9) 0.0211 1.0000 Uani . . . . . .
C7 C 0.89763(17) 0.16029(15) 0.62201(9) 0.0246 1.0000 Uani . . . . . .
C8 C 0.82639(16) 0.23662(15) 0.64334(9) 0.0226 1.0000 Uani . . . . . .
C9 C 0.71747(17) 0.20947(15) 0.63397(9) 0.0256 1.0000 Uani . . . . . .
C10 C 0.65321(17) 0.27416(16) 0.65986(9) 0.0262 1.0000 Uani . . . . . .
C11 C 0.69792(17) 0.36818(15) 0.69904(9) 0.0236 1.0000 Uani . . . . . .
C12 C 0.80579(16) 0.39766(14) 0.71069(8) 0.0205 1.0000 Uani . . . . . .
C13 C 0.87010(16) 0.33286(14) 0.67915(8) 0.0202 1.0000 Uani . . . . . .
C14 C 1.26619(18) 0.14085(17) 0.57463(10) 0.0302 1.0000 Uani . . . . . .
C15 C 0.53607(18) 0.24476(19) 0.64682(11) 0.0364 1.0000 Uani . . . . . .
C16 C 0.85602(18) 0.08695(17) 0.56103(11) 0.0342 1.0000 Uani . . . . . .
C17 C 0.9010(2) 0.09881(17) 0.66574(11) 0.0345 1.0000 Uani . . . . . .
C18 C 1.25902(16) 0.52136(15) 0.70260(9) 0.0229 1.0000 Uani . . . . . .
C19 C 1.28733(16) 0.61288(16) 0.75416(10) 0.0288 1.0000 Uani . . . . . .
C20 C 1.2758(2) 0.6050(2) 0.80967(11) 0.0399 1.0000 Uani . . . . . .
C21 C 1.3075(2) 0.6888(2) 0.85868(13) 0.0557 1.0000 Uani . . . . . .
C22 C 1.3476(2) 0.7792(2) 0.85237(16) 0.0639 1.0000 Uani . . . . . .
C23 C 1.3579(2) 0.7885(2) 0.79774(17) 0.0574 1.0000 Uani . . . . . .
C24 C 1.32973(18) 0.70523(17) 0.74783(13) 0.0395 1.0000 Uani . . . . . .
C25 C 1.33056(16) 0.51029(15) 0.65659(9) 0.0241 1.0000 Uani . . . . . .
C26 C 1.43668(17) 0.51625(16) 0.67193(10) 0.0267 1.0000 Uani . . . . . .
C27 C 1.50315(18) 0.50061(18) 0.62934(11) 0.0326 1.0000 Uani . . . . . .
C28 C 1.4649(2) 0.48263(19) 0.57147(11) 0.0368 1.0000 Uani . . . . . .
C29 C 1.3602(2) 0.4809(2) 0.55624(11) 0.0383 1.0000 Uani . . . . . .
C30 C 1.29287(18) 0.49418(18) 0.59860(10) 0.0313 1.0000 Uani . . . . . .
C31 C 0.82635(17) 0.54329(15) 0.80294(8) 0.0238 1.0000 Uani . . . . . .
C32 C 0.74925(17) 0.60914(15) 0.79188(9) 0.0242 1.0000 Uani . . . . . .
C33 C 0.75627(18) 0.64636(16) 0.74451(9) 0.0269 1.0000 Uani . . . . . .
C34 C 0.68856(18) 0.70731(18) 0.73335(11) 0.0341 1.0000 Uani . . . . . .
C35 C 0.61129(19) 0.73065(19) 0.76874(12) 0.0377 1.0000 Uani . . . . . .
C36 C 0.6028(2) 0.6933(2) 0.81533(11) 0.0398 1.0000 Uani . . . . . .
C37 C 0.67122(19) 0.63332(18) 0.82688(10) 0.0341 1.0000 Uani . . . . . .
C38 C 0.7902(2) 0.48196(16) 0.84284(9) 0.0300 1.0000 Uani . . . . . .
C39 C 0.8652(2) 0.49313(16) 0.88855(9) 0.0338 1.0000 Uani . . . . . .
C40 C 0.8509(3) 0.43580(19) 0.92678(11) 0.0468 1.0000 Uani . . . . . .
C41 C 0.7590(3) 0.3711(2) 0.92010(12) 0.0581 1.0000 Uani . . . . . .
C42 C 0.6809(3) 0.3624(2) 0.87599(12) 0.0566 1.0000 Uani . . . . . .
C43 C 0.6956(2) 0.41697(19) 0.83694(11) 0.0423 1.0000 Uani . . . . . .
C44 C 1.08965(16) 0.76624(15) 0.74276(8) 0.0218 1.0000 Uani . . . . . .
C45 C 1.09554(16) 0.71262(15) 0.68437(9) 0.0225 1.0000 Uani . . . . . .
C46 C 1.14981(18) 0.75553(16) 0.64805(9) 0.0279 1.0000 Uani . . . . . .
C47 C 1.1962(2) 0.85669(17) 0.66820(10) 0.0342 1.0000 Uani . . . . . .
C48 C 1.1794(2) 0.91252(17) 0.72346(10) 0.0343 1.0000 Uani . . . . . .
C49 C 1.12419(18) 0.87038(15) 0.76071(9) 0.0264 1.0000 Uani . . . . . .
C50 C 1.09693(19) 0.93599(16) 0.81826(10) 0.0297 1.0000 Uani . . . . . .
C51 C 1.01872(18) 0.87400(15) 0.84388(9) 0.0258 1.0000 Uani . . . . . .
C52 C 0.9682(2) 0.92140(16) 0.89018(10) 0.0335 1.0000 Uani . . . . . .
C53 C 0.8993(2) 0.86954(17) 0.91698(10) 0.0361 1.0000 Uani . . . . . .
C54 C 0.88526(19) 0.76518(16) 0.89806(9) 0.0291 1.0000 Uani . . . . . .
C55 C 0.93851(17) 0.71479(15) 0.85440(8) 0.0236 1.0000 Uani . . . . . .
C56 C 1.00134(17) 0.76734(14) 0.82428(8) 0.0221 1.0000 Uani . . . . . .
C57 C 1.2583(3) 0.9052(2) 0.62987(12) 0.0521 1.0000 Uani . . . . . .
C58 C 0.8429(3) 0.9237(2) 0.96550(13) 0.0554 1.0000 Uani . . . . . .
C59 C 1.0493(3) 1.0224(2) 0.80580(15) 0.0571 1.0000 Uani . . . . . .
C60 C 1.1950(2) 0.9803(3) 0.86263(12) 0.0572 1.0000 Uani . . . . . .
C61 C 0.95569(15) 0.59772(14) 0.62559(8) 0.0192 1.0000 Uani . . . . . .
C62 C 0.89868(16) 0.49460(15) 0.59387(8) 0.0199 1.0000 Uani . . . . . .
C63 C 0.79000(17) 0.47487(16) 0.58714(9) 0.0252 1.0000 Uani . . . . . .
C64 C 0.73623(17) 0.38195(17) 0.55290(9) 0.0283 1.0000 Uani . . . . . .
C65 C 0.79020(19) 0.30977(17) 0.5235(1) 0.0311 1.0000 Uani . . . . . .
C66 C 0.89820(19) 0.32828(16) 0.52996(10) 0.0306 1.0000 Uani . . . . . .
C67 C 0.95253(17) 0.42048(15) 0.56611(9) 0.0242 1.0000 Uani . . . . . .
C68 C 0.91115(16) 0.67883(15) 0.60933(9) 0.0224 1.0000 Uani . . . . . .
C69 C 0.88141(19) 0.66743(18) 0.55074(10) 0.0313 1.0000 Uani . . . . . .
C70 C 0.8326(2) 0.7387(2) 0.53510(12) 0.0440 1.0000 Uani . . . . . .
C71 C 0.8097(2) 0.8191(2) 0.57787(13) 0.0468 1.0000 Uani . . . . . .
C72 C 0.8374(2) 0.83021(17) 0.63618(12) 0.0373 1.0000 Uani . . . . . .
C73 C 0.88924(17) 0.76156(16) 0.65213(10) 0.0271 1.0000 Uani . . . . . .
C74 C 0.9638(2) 0.56396(16) 0.88809(9) 0.0299 1.0000 Uani . . . . . .
C75 C 1.0029(2) 0.64830(17) 0.94531(9) 0.0344 1.0000 Uani . . . . . .
C76 C 1.0911(2) 0.71847(18) 0.94753(11) 0.0388 1.0000 Uani . . . . . .
C77 C 1.1304(3) 0.7956(2) 0.99814(12) 0.0499 1.0000 Uani . . . . . .
C78 C 1.0810(3) 0.8044(2) 1.04792(12) 0.0602 1.0000 Uani . . . . . .
C79 C 0.9932(3) 0.7370(2) 1.04632(11) 0.0562 1.0000 Uani . . . . . .
C80 C 0.9528(3) 0.65896(19) 0.99524(10) 0.0440 1.0000 Uani . . . . . .
C81 C 1.0481(2) 0.49650(17) 0.87274(9) 0.0321 1.0000 Uani . . . . . .
C82 C 1.1398(2) 0.50850(19) 0.90930(11) 0.0424 1.0000 Uani . . . . . .
C83 C 1.2075(3) 0.4407(2) 0.89683(13) 0.0562 1.0000 Uani . . . . . .
C84 C 1.1866(3) 0.3587(2) 0.84674(14) 0.0578 1.0000 Uani . . . . . .
C85 C 1.0956(3) 0.3444(2) 0.80999(11) 0.0460 1.0000 Uani . . . . . .
C86 C 1.0260(2) 0.41080(17) 0.82348(10) 0.0357 1.0000 Uani . . . . . .
C100 C 0.5109(3) 0.2454(2) 0.43615(14) 0.0591 1.0000 Uani . . . . . .
C101 C 0.5019(3) 0.1721(3) 0.46351(14) 0.0609 1.0000 Uani . . . . . .
C102 C 0.4629(3) 0.0738(2) 0.43204(14) 0.0578 1.0000 Uani . . . . . .
C103 C 0.4333(3) 0.0492(2) 0.37298(13) 0.0526 1.0000 Uani . . . . . .
C104 C 0.4426(2) 0.1218(2) 0.34548(13) 0.0493 1.0000 Uani . . . . . .
C105 C 0.4819(2) 0.2206(2) 0.37702(14) 0.0521 1.0000 Uani . . . . . .
C106 C 0.6961(4) 0.1262(3) 0.77308(17) 0.0799 1.0000 Uani . . . . . .
C107 C 0.7579(4) 0.0702(3) 0.79178(16) 0.0786 1.0000 Uani . . . . . .
C108 C 0.7214(4) 0.0042(3) 0.82040(17) 0.0837 1.0000 Uani . . . . . .
C109 C 0.6218(5) -0.0059(3) 0.8323(2) 0.0961 1.0000 Uani . . . . . .
C110 C 0.5560(4) 0.0504(4) 0.8147(2) 0.1020 1.0000 Uani . . . . . .
C111 C 0.5933(5) 0.1166(3) 0.7839(2) 0.0949 1.0000 Uani . . . . . .
C112 C 1.3592(6) 0.1944(7) 0.8012(4) 0.0465 0.348(5) Uani . . P . . .
C113 C 1.4018(7) 0.2485(8) 0.8577(4) 0.0538 0.348(5) Uani . . P . . .
C114 C 1.4354(6) 0.3501(7) 0.8718(4) 0.0549 0.348(5) Uani . . P . . .
C115 C 1.4260(6) 0.3981(7) 0.8296(4) 0.0528 0.348(5) Uani . . P . . .
C116 C 1.3832(7) 0.3437(7) 0.7730(4) 0.0498 0.348(5) Uani . . P . . .
C117 C 1.3479(7) 0.2412(7) 0.7591(4) 0.0491 0.348(5) Uani . . P . . .
C118 C 1.5335(7) 0.6933(6) 0.9785(3) 0.1032 0.410(7) Uani D U P . 1 .
C119 C 1.4408(6) 0.7056(6) 1.0027(3) 0.1022 0.410(7) Uani D U P . 1 .
C120 C 1.4195(5) 0.8019(8) 1.0273(3) 0.1018 0.410(7) Uani D U P . 1 .
C121 C 1.4879(7) 0.8856(6) 1.0245(3) 0.1047 0.410(7) Uani D U P . 1 .
C122 C 1.5808(6) 0.8733(7) 1.0004(3) 0.1046 0.410(7) Uani D U P . 1 .
C123 C 1.6023(5) 0.7771(8) 0.9761(3) 0.1215 0.410(7) Uani D U P . 1 .
C124 C 1.5284(13) 0.5950(8) 0.9701(4) 0.3087 0.590(7) Uani D U P . 2 .
C125 C 1.4617(9) 0.6644(12) 0.9856(5) 0.3226 0.590(7) Uani D U P . 2 .
C126 C 1.5018(12) 0.7628(11) 1.0198(5) 0.3130 0.590(7) Uani D U P . 2 .
C127 C 1.6080(13) 0.7908(9) 1.0401(4) 0.3069 0.590(7) Uani D U P . 2 .
C128 C 1.6752(9) 0.7225(12) 1.0226(5) 0.2920 0.590(7) Uani D U P . 2 .
C129 C 1.6356(12) 0.6252(11) 0.9865(5) 0.2687 0.590(7) Uani D U P . 2 .
H31 H 1.2918 0.3302 0.6438 0.0253(9) 1.0000 Uiso R . . . . .
H51 H 1.0614 0.0935 0.5727 0.0267(9) 1.0000 Uiso R . . . . .
H91 H 0.6868 0.1453 0.6097 0.0291(9) 1.0000 Uiso R . . . . .
H111 H 0.6549 0.4129 0.7178 0.0273(9) 1.0000 Uiso R . . . . .
H141 H 1.3112 0.1795 0.5558 0.0447(9) 1.0000 Uiso R . . . . .
H142 H 1.2311 0.0796 0.5454 0.0449(9) 1.0000 Uiso R . . . . .
H143 H 1.3104 0.1238 0.6029 0.0446(9) 1.0000 Uiso R . . . . .
H151 H 0.5083 0.2838 0.6243 0.0545(9) 1.0000 Uiso R . . . . .
H152 H 0.5038 0.2567 0.6819 0.0550(9) 1.0000 Uiso R . . . . .
H153 H 0.5155 0.1749 0.6245 0.0543(9) 1.0000 Uiso R . . . . .
H161 H 0.8570 0.1229 0.5328 0.0494(9) 1.0000 Uiso R . . . . .
H162 H 0.7854 0.0550 0.5609 0.0493(9) 1.0000 Uiso R . . . . .
H163 H 0.8997 0.0356 0.5511 0.0491(9) 1.0000 Uiso R . . . . .
H171 H 0.9480 0.0518 0.6543 0.0501(9) 1.0000 Uiso R . . . . .
H172 H 0.9259 0.1448 0.7043 0.0503(9) 1.0000 Uiso R . . . . .
H173 H 0.8313 0.0644 0.6660 0.0501(9) 1.0000 Uiso R . . . . .
H201 H 1.2463 0.5419 0.8136 0.0468(9) 1.0000 Uiso R . . . . .
H211 H 1.3016 0.6837 0.8971 0.0658(9) 1.0000 Uiso R . . . . .
H221 H 1.3686 0.8367 0.8855 0.0785(9) 1.0000 Uiso R . . . . .
H231 H 1.3833 0.8515 0.7937 0.0666(9) 1.0000 Uiso R . . . . .
H241 H 1.3389 0.7114 0.7110 0.0487(9) 1.0000 Uiso R . . . . .
H261 H 1.4646 0.5306 0.7109 0.0304(9) 1.0000 Uiso R . . . . .
H271 H 1.5745 0.5036 0.6406 0.0388(9) 1.0000 Uiso R . . . . .
H281 H 1.5103 0.4723 0.5427 0.0425(9) 1.0000 Uiso R . . . . .
H291 H 1.3342 0.4695 0.5170 0.0444(9) 1.0000 Uiso R . . . . .
H301 H 1.2218 0.4916 0.5878 0.0370(9) 1.0000 Uiso R . . . . .
H331 H 0.8073 0.6305 0.7203 0.0318(9) 1.0000 Uiso R . . . . .
H341 H 0.6952 0.7329 0.7017 0.0394(9) 1.0000 Uiso R . . . . .
H351 H 0.5647 0.7716 0.7612 0.0447(9) 1.0000 Uiso R . . . . .
H361 H 0.5508 0.7096 0.8396 0.0468(9) 1.0000 Uiso R . . . . .
H371 H 0.6639 0.6079 0.8587 0.0398(9) 1.0000 Uiso R . . . . .
H401 H 0.9041 0.4417 0.9575 0.0578(9) 1.0000 Uiso R . . . . .
H411 H 0.7488 0.3333 0.9459 0.0693(9) 1.0000 Uiso R . . . . .
H421 H 0.6181 0.3200 0.8728 0.0656(9) 1.0000 Uiso R . . . . .
H431 H 0.6422 0.4107 0.8068 0.0506(9) 1.0000 Uiso R . . . . .
H461 H 1.1557 0.7171 0.6103 0.0328(9) 1.0000 Uiso R . . . . .
H481 H 1.2057 0.9816 0.7357 0.0403(9) 1.0000 Uiso R . . . . .
H521 H 0.9814 0.9924 0.9037 0.0390(9) 1.0000 Uiso R . . . . .
H541 H 0.8403 0.7272 0.9154 0.0341(9) 1.0000 Uiso R . . . . .
H571 H 1.3113 0.8665 0.6141 0.0756(9) 1.0000 Uiso R . . . . .
H572 H 1.2100 0.9073 0.5980 0.0755(9) 1.0000 Uiso R . . . . .
H573 H 1.2911 0.9728 0.6516 0.0757(9) 1.0000 Uiso R . . . . .
H581 H 0.8875 0.9837 0.9905 0.0823(9) 1.0000 Uiso R . . . . .
H582 H 0.7809 0.9419 0.9494 0.0827(9) 1.0000 Uiso R . . . . .
H583 H 0.8226 0.8815 0.9891 0.0824(9) 1.0000 Uiso R . . . . .
H591 H 1.0999 1.0621 0.7909 0.0873(9) 1.0000 Uiso R . . . . .
H592 H 0.9878 0.9947 0.7774 0.0875(9) 1.0000 Uiso R . . . . .
H593 H 1.0314 1.0648 0.8417 0.0874(9) 1.0000 Uiso R . . . . .
H601 H 1.2478 1.0143 0.8457 0.0875(9) 1.0000 Uiso R . . . . .
H602 H 1.2212 0.9256 0.8727 0.0874(9) 1.0000 Uiso R . . . . .
H603 H 1.1773 1.0275 0.8977 0.0874(9) 1.0000 Uiso R . . . . .
H631 H 0.7539 0.5253 0.6065 0.0288(9) 1.0000 Uiso R . . . . .
H641 H 0.6625 0.3677 0.5483 0.0326(9) 1.0000 Uiso R . . . . .
H651 H 0.7531 0.2481 0.4990 0.0354(9) 1.0000 Uiso R . . . . .
H661 H 0.9356 0.2799 0.5109 0.0359(9) 1.0000 Uiso R . . . . .
H671 H 1.0272 0.4327 0.5724 0.0278(9) 1.0000 Uiso R . . . . .
H691 H 0.8946 0.6102 0.5221 0.0372(9) 1.0000 Uiso R . . . . .
H701 H 0.8141 0.7327 0.4963 0.0500(9) 1.0000 Uiso R . . . . .
H711 H 0.7753 0.8660 0.5667 0.0537(9) 1.0000 Uiso R . . . . .
H721 H 0.8195 0.8845 0.6645 0.0438(9) 1.0000 Uiso R . . . . .
H731 H 0.9098 0.7698 0.6920 0.0315(9) 1.0000 Uiso R . . . . .
H761 H 1.1238 0.7125 0.9135 0.0463(9) 1.0000 Uiso R . . . . .
H771 H 1.1909 0.8415 0.9985 0.0588(9) 1.0000 Uiso R . . . . .
H781 H 1.1077 0.8565 1.0828 0.0697(9) 1.0000 Uiso R . . . . .
H791 H 0.9592 0.7431 1.0799 0.0665(9) 1.0000 Uiso R . . . . .
H801 H 0.8921 0.6127 0.9947 0.0545(9) 1.0000 Uiso R . . . . .
H821 H 1.1556 0.5646 0.9437 0.0495(9) 1.0000 Uiso R . . . . .
H831 H 1.2682 0.4504 0.9228 0.0667(9) 1.0000 Uiso R . . . . .
H841 H 1.2334 0.3144 0.8380 0.0682(9) 1.0000 Uiso R . . . . .
H851 H 1.0808 0.2893 0.7754 0.0555(9) 1.0000 Uiso R . . . . .
H861 H 0.9675 0.4015 0.7943 0.0439(9) 1.0000 Uiso R . . . . .
H1001 H 0.5391 0.3137 0.4580 0.0669(9) 1.0000 Uiso R . . . . .
H1011 H 0.5203 0.1889 0.5042 0.0688(9) 1.0000 Uiso R . . . . .
H1021 H 0.4580 0.0233 0.4514 0.0682(9) 1.0000 Uiso R . . . . .
H1031 H 0.4070 -0.0196 0.3503 0.0598(9) 1.0000 Uiso R . . . . .
H1041 H 0.4209 0.1035 0.3046 0.0589(9) 1.0000 Uiso R . . . . .
H1051 H 0.4900 0.2717 0.3582 0.0598(9) 1.0000 Uiso R . . . . .
H1061 H 0.7223 0.1720 0.7535 0.0889(9) 1.0000 Uiso R . . . . .
H1071 H 0.8276 0.0762 0.7843 0.0915(9) 1.0000 Uiso R . . . . .
H1081 H 0.7665 -0.0350 0.8312 0.0976(9) 1.0000 Uiso R . . . . .
H1091 H 0.5968 -0.0478 0.8546 0.1049(9) 1.0000 Uiso R . . . . .
H1101 H 0.4870 0.0450 0.8219 0.1125(9) 1.0000 Uiso R . . . . .
H1111 H 0.5474 0.1524 0.7702 0.1062(9) 1.0000 Uiso R . . . . .
H1121 H 1.3365 0.1231 0.7915 0.0653(9) 0.348(5) Uiso R . P . . .
H1131 H 1.4082 0.2156 0.8872 0.0762(9) 0.348(5) Uiso R . P . . .
H1141 H 1.4654 0.3883 0.9110 0.0792(9) 0.348(5) Uiso R . P . . .
H1151 H 1.4491 0.4693 0.8393 0.0751(9) 0.348(5) Uiso R . P . . .
H1161 H 1.3771 0.3765 0.7434 0.0705(9) 0.348(5) Uiso R . P . . .
H1171 H 1.3172 0.2031 0.7201 0.0690(9) 0.348(5) Uiso R . P . . .
H1181 H 1.5505 0.6273 0.9650 0.1589(9) 0.410(7) Uiso R . P . 1 .
H1191 H 1.3921 0.6484 1.0038 0.1692(9) 0.410(7) Uiso R . P . 1 .
H1201 H 1.3573 0.8114 1.0455 0.1966(9) 0.410(7) Uiso R . P . 1 .
H1211 H 1.4705 0.9515 1.0374 0.1841(9) 0.410(7) Uiso R . P . 1 .
H1221 H 1.6308 0.9306 1.0008 0.1831(9) 0.410(7) Uiso R . P . 1 .
H1231 H 1.6637 0.7675 0.9570 0.2068(9) 0.410(7) Uiso R . P . 1 .
H1241 H 1.4993 0.5268 0.9481 0.3374(9) 0.590(7) Uiso R . P . 2 .
H1251 H 1.3883 0.6461 0.9723 0.3677(9) 0.590(7) Uiso R . P . 2 .
H1261 H 1.4576 0.8124 1.0295 0.3613(9) 0.590(7) Uiso R . P . 2 .
H1271 H 1.6353 0.8553 1.0679 0.3266(9) 0.590(7) Uiso R . P . 2 .
H1281 H 1.7488 0.7412 1.0352 0.2860(9) 0.590(7) Uiso R . P . 2 .
H1291 H 1.6814 0.5790 0.9717 0.2757(9) 0.590(7) Uiso R . P . 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.106536(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y1 . N1 . 2.3281(16) yes
Y1 . N2 . 2.5236(18) yes
Y1 . N3 . 2.2020(18) yes
Y1 . N4 . 2.3258(17) yes
Y1 . N5 . 2.5388(17) yes
Y1 . N6 . 2.5858(18) yes
Y1 . C12 . 3.187(2) yes
Y1 . C31 . 3.051(2) yes
Y1 . C86 . 2.904(2) yes
Y1 . H861 . 2.560 no
N1 . C1 . 1.365(3) yes
N1 . C13 . 1.396(3) yes
N2 . C2 . 1.424(2) yes
N2 . C18 . 1.300(3) yes
N3 . C12 . 1.393(2) yes
N3 . C31 . 1.457(3) yes
N4 . C44 . 1.384(3) yes
N4 . C56 . 1.386(3) yes
N5 . C45 . 1.445(2) yes
N5 . C61 . 1.295(3) yes
N6 . C31 . 1.569(3) yes
N6 . C55 . 1.461(3) yes
N6 . C74 . 1.556(3) yes
C1 . C2 . 1.417(3) yes
C1 . C6 . 1.424(3) yes
C2 . C3 . 1.397(3) yes
C3 . C4 . 1.390(3) yes
C3 . H31 . 0.943 no
C4 . C5 . 1.391(3) yes
C4 . C14 . 1.506(3) yes
C5 . C6 . 1.386(3) yes
C5 . H51 . 0.951 no
C6 . C7 . 1.533(3) yes
C7 . C8 . 1.528(3) yes
C7 . C16 . 1.537(3) yes
C7 . C17 . 1.549(3) yes
C8 . C9 . 1.401(3) yes
C8 . C13 . 1.393(3) yes
C9 . C10 . 1.379(3) yes
C9 . H91 . 0.936 no
C10 . C11 . 1.401(3) yes
C10 . C15 . 1.509(3) yes
C11 . C12 . 1.392(3) yes
C11 . H111 . 0.946 no
C12 . C13 . 1.427(3) yes
C14 . H141 . 0.969 no
C14 . H142 . 0.969 no
C14 . H143 . 0.964 no
C15 . H151 . 0.965 no
C15 . H152 . 0.954 no
C15 . H153 . 0.964 no
C16 . H161 . 0.959 no
C16 . H162 . 0.965 no
C16 . H163 . 0.975 no
C17 . H171 . 0.965 no
C17 . H172 . 0.967 no
C17 . H173 . 0.968 no
C18 . C19 . 1.488(3) yes
C18 . C25 . 1.491(3) yes
C19 . C20 . 1.391(4) yes
C19 . C24 . 1.395(3) yes
C20 . C21 . 1.394(3) yes
C20 . H201 . 0.952 no
C21 . C22 . 1.361(5) yes
C21 . H211 . 0.957 no
C22 . C23 . 1.374(5) yes
C22 . H221 . 0.949 no
C23 . C24 . 1.398(4) yes
C23 . H231 . 0.939 no
C24 . H241 . 0.931 no
C25 . C26 . 1.391(3) yes
C25 . C30 . 1.388(3) yes
C26 . C27 . 1.383(3) yes
C26 . H261 . 0.935 no
C27 . C28 . 1.383(3) yes
C27 . H271 . 0.942 no
C28 . C29 . 1.383(4) yes
C28 . H281 . 0.938 no
C29 . C30 . 1.386(3) yes
C29 . H291 . 0.940 no
C30 . H301 . 0.937 no
C31 . C32 . 1.525(3) yes
C31 . C38 . 1.525(3) yes
C32 . C33 . 1.391(3) yes
C32 . C37 . 1.389(3) yes
C33 . C34 . 1.384(3) yes
C33 . H331 . 0.928 no
C34 . C35 . 1.384(4) yes
C34 . H341 . 0.937 no
C35 . C36 . 1.376(4) yes
C35 . H351 . 0.940 no
C36 . C37 . 1.383(4) yes
C36 . H361 . 0.940 no
C37 . H371 . 0.941 no
C38 . C39 . 1.374(3) yes
C38 . C43 . 1.398(3) yes
C39 . C40 . 1.397(3) yes
C39 . C74 . 1.514(3) yes
C40 . C41 . 1.366(4) yes
C40 . H401 . 0.952 no
C41 . C42 . 1.382(5) yes
C41 . H411 . 0.933 no
C42 . C43 . 1.385(4) yes
C42 . H421 . 0.926 no
C43 . H431 . 0.943 no
C44 . C45 . 1.406(3) yes
C44 . C49 . 1.401(3) yes
C45 . C46 . 1.381(3) yes
C46 . C47 . 1.395(3) yes
C46 . H461 . 0.931 no
C47 . C48 . 1.389(3) yes
C47 . C57 . 1.515(3) yes
C48 . C49 . 1.399(3) yes
C48 . H481 . 0.936 no
C49 . C50 . 1.528(3) yes
C50 . C51 . 1.528(3) yes
C50 . C59 . 1.540(4) yes
C50 . C60 . 1.533(4) yes
C51 . C52 . 1.391(3) yes
C51 . C56 . 1.420(3) yes
C52 . C53 . 1.389(3) yes
C52 . H521 . 0.945 no
C53 . C54 . 1.390(3) yes
C53 . C58 . 1.507(3) yes
C54 . C55 . 1.385(3) yes
C54 . H541 . 0.939 no
C55 . C56 . 1.404(3) yes
C57 . H571 . 0.975 no
C57 . H572 . 0.966 no
C57 . H573 . 0.963 no
C58 . H581 . 0.964 no
C58 . H582 . 0.971 no
C58 . H583 . 0.960 no
C59 . H591 . 0.960 no
C59 . H592 . 0.968 no
C59 . H593 . 0.967 no
C60 . H601 . 0.963 no
C60 . H602 . 0.973 no
C60 . H603 . 0.981 no
C61 . C62 . 1.488(3) yes
C61 . C68 . 1.491(3) yes
C62 . C63 . 1.393(3) yes
C62 . C67 . 1.385(3) yes
C63 . C64 . 1.384(3) yes
C63 . H631 . 0.941 no
C64 . C65 . 1.380(3) yes
C64 . H641 . 0.946 no
C65 . C66 . 1.384(3) yes
C65 . H651 . 0.937 no
C66 . C67 . 1.393(3) yes
C66 . H661 . 0.930 no
C67 . H671 . 0.958 no
C68 . C69 . 1.392(3) yes
C68 . C73 . 1.398(3) yes
C69 . C70 . 1.389(3) yes
C69 . H691 . 0.945 no
C70 . C71 . 1.382(4) yes
C70 . H701 . 0.925 no
C71 . C72 . 1.382(4) yes
C71 . H711 . 0.940 no
C72 . C73 . 1.384(3) yes
C72 . H721 . 0.938 no
C73 . H731 . 0.945 no
C74 . C75 . 1.532(3) yes
C74 . C81 . 1.555(3) yes
C75 . C76 . 1.392(4) yes
C75 . C80 . 1.392(4) yes
C76 . C77 . 1.383(3) yes
C76 . H761 . 0.941 no
C77 . C78 . 1.387(5) yes
C77 . H771 . 0.943 no
C78 . C79 . 1.369(5) yes
C78 . H781 . 0.946 no
C79 . C80 . 1.398(4) yes
C79 . H791 . 0.939 no
C80 . H801 . 0.947 no
C81 . C82 . 1.392(4) yes
C81 . C86 . 1.405(3) yes
C82 . C83 . 1.381(4) yes
C82 . H821 . 0.950 no
C83 . C84 . 1.387(4) yes
C83 . H831 . 0.939 no
C84 . C85 . 1.380(4) yes
C84 . H841 . 0.929 no
C85 . C86 . 1.388(4) yes
C85 . H851 . 0.946 no
C86 . H861 . 0.966 no
C100 . C101 . 1.375(5) yes
C100 . C105 . 1.374(4) yes
C100 . H1001 . 0.958 no
C101 . C102 . 1.374(4) yes
C101 . H1011 . 0.942 no
C102 . C103 . 1.374(4) yes
C102 . H1021 . 0.957 no
C103 . C104 . 1.368(4) yes
C103 . H1031 . 0.964 no
C104 . C105 . 1.381(4) yes
C104 . H1041 . 0.953 no
C105 . H1051 . 0.956 no
C106 . C107 . 1.349(6) yes
C106 . C111 . 1.381(6) yes
C106 . H1061 . 0.945 no
C107 . C108 . 1.363(6) yes
C107 . H1071 . 0.938 no
C108 . C109 . 1.349(7) yes
C108 . H1081 . 0.936 no
C109 . C110 . 1.374(7) yes
C109 . H1091 . 0.950 no
C110 . C111 . 1.408(7) yes
C110 . H1101 . 0.927 no
C111 . H1111 . 0.936 no
C112 . C113 . 1.380(13) yes
C112 . C117 . 1.373(12) yes
C112 . H1121 . 0.961 no
C113 . C114 . 1.370(13) yes
C113 . H1131 . 0.961 no
C114 . C115 . 1.384(13) yes
C114 . H1141 . 0.961 no
C115 . C116 . 1.384(13) yes
C115 . H1151 . 0.960 no
C116 . C117 . 1.386(13) yes
C116 . H1161 . 0.960 no
C117 . H1171 . 0.960 no
C118 . C119 . 1.3947(10) yes
C118 . C123 . 1.3946(10) yes
C118 . H1181 . 0.960 no
C119 . C120 . 1.3950(10) yes
C119 . H1191 . 0.960 no
C120 . C121 . 1.3948(10) yes
C120 . H1201 . 0.960 no
C121 . C122 . 1.3938(10) yes
C121 . H1211 . 0.960 no
C122 . C123 . 1.3951(10) yes
C122 . H1221 . 0.960 no
C123 . H1231 . 0.960 no
C124 . C125 . 1.3945(10) yes
C124 . C129 . 1.3944(10) yes
C124 . H1241 . 0.960 no
C125 . C126 . 1.3951(10) yes
C125 . H1251 . 0.960 no
C126 . C127 . 1.3942(10) yes
C126 . H1261 . 0.960 no
C127 . C128 . 1.3948(10) yes
C127 . H1271 . 0.960 no
C128 . C129 . 1.3949(10) yes
C128 . H1281 . 0.960 no
C129 . H1291 . 0.960 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Y1 . N2 . 66.36(6) yes
N1 . Y1 . N3 . 69.03(6) yes
N2 . Y1 . N3 . 135.16(6) yes
N1 . Y1 . N4 . 156.13(6) yes
N2 . Y1 . N4 . 120.40(6) yes
N3 . Y1 . N4 . 102.35(6) yes
N1 . Y1 . N5 . 93.94(5) yes
N2 . Y1 . N5 . 82.04(6) yes
N3 . Y1 . N5 . 105.49(6) yes
N4 . Y1 . N5 . 66.22(5) yes
N1 . Y1 . N6 . 119.69(6) yes
N2 . Y1 . N6 . 150.79(5) yes
N3 . Y1 . N6 . 57.16(6) yes
N4 . Y1 . N6 . 66.93(6) yes
N5 . Y1 . N6 . 123.51(5) yes
N1 . Y1 . C12 . 48.10(5) yes
N2 . Y1 . C12 . 114.46(5) yes
N3 . Y1 . C12 . 21.44(5) yes
N4 . Y1 . C12 . 119.54(6) yes
N5 . Y1 . C12 . 99.73(5) yes
N1 . Y1 . C31 . 93.54(6) yes
N2 . Y1 . C31 . 155.43(5) yes
N3 . Y1 . C31 . 26.41(6) yes
N4 . Y1 . C31 . 83.75(6) yes
N5 . Y1 . C31 . 114.72(5) yes
N1 . Y1 . C86 . 73.37(6) yes
N2 . Y1 . C86 . 87.97(7) yes
N3 . Y1 . C86 . 75.24(7) yes
N4 . Y1 . C86 . 127.33(6) yes
N5 . Y1 . C86 . 166.29(6) yes
N1 . Y1 . H861 . 61.2 no
N2 . Y1 . H861 . 95.5 no
N3 . Y1 . H861 . 58.2 no
N4 . Y1 . H861 . 134.4 no
N5 . Y1 . H861 . 153.1 no
N6 . Y1 . C12 . 77.79(5) yes
N6 . Y1 . C31 . 30.94(5) yes
C12 . Y1 . C31 . 47.59(5) yes
N6 . Y1 . C86 . 68.75(6) yes
C12 . Y1 . C86 . 75.87(6) yes
C31 . Y1 . C86 . 72.15(7) yes
N6 . Y1 . H861 . 68.2 no
C12 . Y1 . H861 . 56.8 no
C31 . Y1 . H861 . 61.2 no
C86 . Y1 . H861 . 19.1 no
Y1 . N1 . C1 . 124.16(13) yes
Y1 . N1 . C13 . 118.10(12) yes
C1 . N1 . C13 . 117.70(16) yes
Y1 . N2 . C2 . 116.47(12) yes
Y1 . N2 . C18 . 114.59(13) yes
C2 . N2 . C18 . 124.81(18) yes
Y1 . N3 . C12 . 123.27(13) yes
Y1 . N3 . C31 . 111.35(12) yes
C12 . N3 . C31 . 124.26(17) yes
Y1 . N4 . C44 . 119.58(13) yes
Y1 . N4 . C56 . 124.55(13) yes
C44 . N4 . C56 . 115.86(16) yes
Y1 . N5 . C45 . 108.88(11) yes
Y1 . N5 . C61 . 121.56(13) yes
C45 . N5 . C61 . 115.74(17) yes
Y1 . N6 . C31 . 91.13(10) yes
Y1 . N6 . C55 . 113.35(12) yes
C31 . N6 . C55 . 114.58(16) yes
Y1 . N6 . C74 . 111.62(13) yes
C31 . N6 . C74 . 108.93(15) yes
C55 . N6 . C74 . 114.87(15) yes
N1 . C1 . C2 . 117.98(17) yes
N1 . C1 . C6 . 123.83(18) yes
C2 . C1 . C6 . 118.19(18) yes
N2 . C2 . C1 . 114.93(17) yes
N2 . C2 . C3 . 124.03(18) yes
C1 . C2 . C3 . 120.73(17) yes
C2 . C3 . C4 . 120.97(19) yes
C2 . C3 . H31 . 119.6 no
C4 . C3 . H31 . 119.5 no
C3 . C4 . C5 . 117.99(19) yes
C3 . C4 . C14 . 120.83(19) yes
C5 . C4 . C14 . 121.18(18) yes
C4 . C5 . C6 . 123.24(18) yes
C4 . C5 . H51 . 117.8 no
C6 . C5 . H51 . 118.9 no
C1 . C6 . C5 . 118.84(18) yes
C1 . C6 . C7 . 119.83(18) yes
C5 . C6 . C7 . 120.90(17) yes
C6 . C7 . C8 . 110.77(16) yes
C6 . C7 . C16 . 111.26(18) yes
C8 . C7 . C16 . 112.29(18) yes
C6 . C7 . C17 . 107.24(18) yes
C8 . C7 . C17 . 106.91(18) yes
C16 . C7 . C17 . 108.11(18) yes
C7 . C8 . C9 . 121.89(18) yes
C7 . C8 . C13 . 119.25(18) yes
C9 . C8 . C13 . 118.39(19) yes
C8 . C9 . C10 . 122.07(19) yes
C8 . C9 . H91 . 119.5 no
C10 . C9 . H91 . 118.4 no
C9 . C10 . C11 . 119.1(2) yes
C9 . C10 . C15 . 121.0(2) yes
C11 . C10 . C15 . 119.9(2) yes
C10 . C11 . C12 . 120.8(2) yes
C10 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 119.0 no
N3 . C12 . C11 . 128.14(19) yes
N3 . C12 . Y1 . 35.29(9) yes
C11 . C12 . Y1 . 160.40(14) yes
N3 . C12 . C13 . 113.18(18) yes
C11 . C12 . C13 . 118.67(18) yes
Y1 . C12 . C13 . 78.85(11) yes
C12 . C13 . N1 . 114.92(17) yes
C12 . C13 . C8 . 120.40(18) yes
N1 . C13 . C8 . 124.68(18) yes
C4 . C14 . H141 . 109.7 no
C4 . C14 . H142 . 110.9 no
H141 . C14 . H142 . 108.6 no
C4 . C14 . H143 . 111.4 no
H141 . C14 . H143 . 107.2 no
H142 . C14 . H143 . 108.9 no
C10 . C15 . H151 . 110.5 no
C10 . C15 . H152 . 111.4 no
H151 . C15 . H152 . 107.2 no
C10 . C15 . H153 . 111.4 no
H151 . C15 . H153 . 107.5 no
H152 . C15 . H153 . 108.7 no
C7 . C16 . H161 . 109.6 no
C7 . C16 . H162 . 109.9 no
H161 . C16 . H162 . 109.2 no
C7 . C16 . H163 . 109.3 no
H161 . C16 . H163 . 109.8 no
H162 . C16 . H163 . 109.0 no
C7 . C17 . H171 . 108.8 no
C7 . C17 . H172 . 108.4 no
H171 . C17 . H172 . 110.1 no
C7 . C17 . H173 . 109.4 no
H171 . C17 . H173 . 111.2 no
H172 . C17 . H173 . 109.0 no
N2 . C18 . C19 . 116.70(19) yes
N2 . C18 . C25 . 126.84(18) yes
C19 . C18 . C25 . 116.43(18) yes
C18 . C19 . C20 . 119.3(2) yes
C18 . C19 . C24 . 120.9(2) yes
C20 . C19 . C24 . 119.7(2) yes
C19 . C20 . C21 . 120.0(3) yes
C19 . C20 . H201 . 119.1 no
C21 . C20 . H201 . 120.8 no
C20 . C21 . C22 . 120.2(3) yes
C20 . C21 . H211 . 120.6 no
C22 . C21 . H211 . 119.2 no
C21 . C22 . C23 . 120.4(3) yes
C21 . C22 . H221 . 120.6 no
C23 . C22 . H221 . 119.0 no
C22 . C23 . C24 . 120.8(3) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 119.3 no
C23 . C24 . C19 . 118.8(3) yes
C23 . C24 . H241 . 120.5 no
C19 . C24 . H241 . 120.6 no
C18 . C25 . C26 . 119.59(19) yes
C18 . C25 . C30 . 120.97(19) yes
C26 . C25 . C30 . 119.4(2) yes
C25 . C26 . C27 . 120.3(2) yes
C25 . C26 . H261 . 121.1 no
C27 . C26 . H261 . 118.7 no
C26 . C27 . C28 . 120.0(2) yes
C26 . C27 . H271 . 118.9 no
C28 . C27 . H271 . 121.0 no
C27 . C28 . C29 . 120.0(2) yes
C27 . C28 . H281 . 119.7 no
C29 . C28 . H281 . 120.3 no
C28 . C29 . C30 . 120.2(2) yes
C28 . C29 . H291 . 120.1 no
C30 . C29 . H291 . 119.7 no
C25 . C30 . C29 . 120.0(2) yes
C25 . C30 . H301 . 120.3 no
C29 . C30 . H301 . 119.7 no
N6 . C31 . N3 . 99.76(16) yes
N6 . C31 . Y1 . 57.93(9) yes
N3 . C31 . Y1 . 42.24(9) yes
N6 . C31 . C32 . 112.80(16) yes
N3 . C31 . C32 . 113.17(16) yes
Y1 . C31 . C32 . 121.74(13) yes
N6 . C31 . C38 . 102.06(16) yes
N3 . C31 . C38 . 114.63(17) yes
Y1 . C31 . C38 . 125.17(15) yes
C32 . C31 . C38 . 113.09(18) yes
C31 . C32 . C33 . 119.01(19) yes
C31 . C32 . C37 . 122.88(19) yes
C33 . C32 . C37 . 118.1(2) yes
C32 . C33 . C34 . 120.8(2) yes
C32 . C33 . H331 . 119.6 no
C34 . C33 . H331 . 119.6 no
C33 . C34 . C35 . 120.3(2) yes
C33 . C34 . H341 . 119.8 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 119.5(2) yes
C34 . C35 . H351 . 120.7 no
C36 . C35 . H351 . 119.9 no
C35 . C36 . C37 . 120.3(2) yes
C35 . C36 . H361 . 119.6 no
C37 . C36 . H361 . 120.2 no
C32 . C37 . C36 . 121.1(2) yes
C32 . C37 . H371 . 119.8 no
C36 . C37 . H371 . 119.1 no
C31 . C38 . C39 . 112.3(2) yes
C31 . C38 . C43 . 128.4(2) yes
C39 . C38 . C43 . 119.3(2) yes
C38 . C39 . C40 . 121.0(2) yes
C38 . C39 . C74 . 112.92(19) yes
C40 . C39 . C74 . 125.8(2) yes
C39 . C40 . C41 . 119.3(3) yes
C39 . C40 . H401 . 120.8 no
C41 . C40 . H401 . 119.9 no
C40 . C41 . C42 . 120.4(2) yes
C40 . C41 . H411 . 119.6 no
C42 . C41 . H411 . 120.0 no
C41 . C42 . C43 . 120.6(3) yes
C41 . C42 . H421 . 119.5 no
C43 . C42 . H421 . 119.9 no
C38 . C43 . C42 . 119.3(3) yes
C38 . C43 . H431 . 120.3 no
C42 . C43 . H431 . 120.4 no
N4 . C44 . C45 . 116.29(17) yes
N4 . C44 . C49 . 125.69(18) yes
C45 . C44 . C49 . 117.75(18) yes
N5 . C45 . C44 . 116.11(17) yes
N5 . C45 . C46 . 121.70(18) yes
C44 . C45 . C46 . 122.11(18) yes
C45 . C46 . C47 . 119.8(2) yes
C45 . C46 . H461 . 120.2 no
C47 . C46 . H461 . 120.0 no
C46 . C47 . C48 . 117.8(2) yes
C46 . C47 . C57 . 121.0(2) yes
C48 . C47 . C57 . 121.1(2) yes
C47 . C48 . C49 . 123.0(2) yes
C47 . C48 . H481 . 117.9 no
C49 . C48 . H481 . 119.2 no
C44 . C49 . C48 . 118.38(19) yes
C44 . C49 . C50 . 120.21(19) yes
C48 . C49 . C50 . 121.34(19) yes
C49 . C50 . C51 . 110.25(17) yes
C49 . C50 . C59 . 108.1(2) yes
C51 . C50 . C59 . 110.0(2) yes
C49 . C50 . C60 . 110.6(2) yes
C51 . C50 . C60 . 108.9(2) yes
C59 . C50 . C60 . 109.0(2) yes
C50 . C51 . C52 . 120.21(18) yes
C50 . C51 . C56 . 121.35(19) yes
C52 . C51 . C56 . 118.3(2) yes
C51 . C52 . C53 . 123.2(2) yes
C51 . C52 . H521 . 118.0 no
C53 . C52 . H521 . 118.8 no
C52 . C53 . C54 . 117.6(2) yes
C52 . C53 . C58 . 121.6(2) yes
C54 . C53 . C58 . 120.8(2) yes
C53 . C54 . C55 . 121.2(2) yes
C53 . C54 . H541 . 120.4 no
C55 . C54 . H541 . 118.3 no
N6 . C55 . C54 . 122.66(18) yes
N6 . C55 . C56 . 116.61(18) yes
C54 . C55 . C56 . 120.72(19) yes
C51 . C56 . C55 . 118.58(18) yes
C51 . C56 . N4 . 123.43(18) yes
C55 . C56 . N4 . 117.96(17) yes
C47 . C57 . H571 . 111.1 no
C47 . C57 . H572 . 107.5 no
H571 . C57 . H572 . 109.2 no
C47 . C57 . H573 . 110.6 no
H571 . C57 . H573 . 109.6 no
H572 . C57 . H573 . 108.8 no
C53 . C58 . H581 . 110.6 no
C53 . C58 . H582 . 110.2 no
H581 . C58 . H582 . 109.1 no
C53 . C58 . H583 . 110.2 no
H581 . C58 . H583 . 107.8 no
H582 . C58 . H583 . 108.9 no
C50 . C59 . H591 . 109.3 no
C50 . C59 . H592 . 109.2 no
H591 . C59 . H592 . 110.0 no
C50 . C59 . H593 . 109.4 no
H591 . C59 . H593 . 108.5 no
H592 . C59 . H593 . 110.4 no
C50 . C60 . H601 . 109.9 no
C50 . C60 . H602 . 108.4 no
H601 . C60 . H602 . 109.1 no
C50 . C60 . H603 . 109.4 no
H601 . C60 . H603 . 110.1 no
H602 . C60 . H603 . 109.8 no
N5 . C61 . C62 . 120.68(17) yes
N5 . C61 . C68 . 125.33(18) yes
C62 . C61 . C68 . 113.99(17) yes
C61 . C62 . C63 . 119.91(18) yes
C61 . C62 . C67 . 120.26(18) yes
C63 . C62 . C67 . 119.53(18) yes
C62 . C63 . C64 . 120.2(2) yes
C62 . C63 . H631 . 119.1 no
C64 . C63 . H631 . 120.6 no
C63 . C64 . C65 . 119.9(2) yes
C63 . C64 . H641 . 120.8 no
C65 . C64 . H641 . 119.2 no
C64 . C65 . C66 . 120.4(2) yes
C64 . C65 . H651 . 119.4 no
C66 . C65 . H651 . 120.3 no
C65 . C66 . C67 . 119.7(2) yes
C65 . C66 . H661 . 121.2 no
C67 . C66 . H661 . 119.0 no
C66 . C67 . C62 . 120.1(2) yes
C66 . C67 . H671 . 120.3 no
C62 . C67 . H671 . 119.6 no
C61 . C68 . C69 . 119.49(19) yes
C61 . C68 . C73 . 121.04(18) yes
C69 . C68 . C73 . 119.2(2) yes
C68 . C69 . C70 . 120.2(2) yes
C68 . C69 . H691 . 118.6 no
C70 . C69 . H691 . 121.1 no
C69 . C70 . C71 . 120.0(2) yes
C69 . C70 . H701 . 121.0 no
C71 . C70 . H701 . 119.0 no
C70 . C71 . C72 . 120.2(2) yes
C70 . C71 . H711 . 119.1 no
C72 . C71 . H711 . 120.8 no
C71 . C72 . C73 . 120.3(2) yes
C71 . C72 . H721 . 118.7 no
C73 . C72 . H721 . 121.1 no
C68 . C73 . C72 . 120.1(2) yes
C68 . C73 . H731 . 119.4 no
C72 . C73 . H731 . 120.5 no
N6 . C74 . C39 . 102.57(18) yes
N6 . C74 . C75 . 111.79(17) yes
C39 . C74 . C75 . 115.76(19) yes
N6 . C74 . C81 . 111.48(17) yes
C39 . C74 . C81 . 105.44(18) yes
C75 . C74 . C81 . 109.51(19) yes
C74 . C75 . C76 . 119.0(2) yes
C74 . C75 . C80 . 122.7(2) yes
C76 . C75 . C80 . 118.3(2) yes
C75 . C76 . C77 . 121.5(3) yes
C75 . C76 . H761 . 118.3 no
C77 . C76 . H761 . 120.1 no
C76 . C77 . C78 . 119.7(3) yes
C76 . C77 . H771 . 119.6 no
C78 . C77 . H771 . 120.7 no
C77 . C78 . C79 . 119.6(3) yes
C77 . C78 . H781 . 120.3 no
C79 . C78 . H781 . 120.1 no
C78 . C79 . C80 . 121.0(3) yes
C78 . C79 . H791 . 119.8 no
C80 . C79 . H791 . 119.2 no
C79 . C80 . C75 . 119.9(3) yes
C79 . C80 . H801 . 120.2 no
C75 . C80 . H801 . 119.8 no
C74 . C81 . C82 . 123.4(2) yes
C74 . C81 . C86 . 119.1(2) yes
C82 . C81 . C86 . 116.9(2) yes
C81 . C82 . C83 . 121.5(2) yes
C81 . C82 . H821 . 118.8 no
C83 . C82 . H821 . 119.7 no
C82 . C83 . C84 . 120.8(3) yes
C82 . C83 . H831 . 119.3 no
C84 . C83 . H831 . 119.9 no
C83 . C84 . C85 . 118.9(3) yes
C83 . C84 . H841 . 120.4 no
C85 . C84 . H841 . 120.7 no
C84 . C85 . C86 . 120.3(2) yes
C84 . C85 . H851 . 119.8 no
C86 . C85 . H851 . 119.9 no
C81 . C86 . C85 . 121.5(2) yes
C81 . C86 . Y1 . 89.95(13) yes
C85 . C86 . Y1 . 111.67(17) yes
C81 . C86 . H861 . 121.1 no
C85 . C86 . H861 . 116.7 no
Y1 . C86 . H861 . 59.9 no
C101 . C100 . C105 . 120.1(3) yes
C101 . C100 . H1001 . 120.2 no
C105 . C100 . H1001 . 119.6 no
C100 . C101 . C102 . 120.3(3) yes
C100 . C101 . H1011 . 120.4 no
C102 . C101 . H1011 . 119.3 no
C101 . C102 . C103 . 119.5(3) yes
C101 . C102 . H1021 . 119.5 no
C103 . C102 . H1021 . 120.9 no
C102 . C103 . C104 . 120.5(3) yes
C102 . C103 . H1031 . 120.4 no
C104 . C103 . H1031 . 119.2 no
C103 . C104 . C105 . 120.1(3) yes
C103 . C104 . H1041 . 119.4 no
C105 . C104 . H1041 . 120.5 no
C104 . C105 . C100 . 119.5(3) yes
C104 . C105 . H1051 . 120.9 no
C100 . C105 . H1051 . 119.6 no
C107 . C106 . C111 . 118.6(4) yes
C107 . C106 . H1061 . 121.2 no
C111 . C106 . H1061 . 120.2 no
C106 . C107 . C108 . 121.9(5) yes
C106 . C107 . H1071 . 118.8 no
C108 . C107 . H1071 . 119.3 no
C107 . C108 . C109 . 120.9(5) yes
C107 . C108 . H1081 . 118.9 no
C109 . C108 . H1081 . 120.2 no
C108 . C109 . C110 . 119.4(5) yes
C108 . C109 . H1091 . 121.8 no
C110 . C109 . H1091 . 118.8 no
C109 . C110 . C111 . 119.5(5) yes
C109 . C110 . H1101 . 121.6 no
C111 . C110 . H1101 . 118.9 no
C110 . C111 . C106 . 119.7(5) yes
C110 . C111 . H1111 . 119.4 no
C106 . C111 . H1111 . 120.9 no
C113 . C112 . C117 . 120.9(8) yes
C113 . C112 . H1121 . 119.5 no
C117 . C112 . H1121 . 119.6 no
C112 . C113 . C114 . 119.9(8) yes
C112 . C113 . H1131 . 120.5 no
C114 . C113 . H1131 . 119.6 no
C113 . C114 . C115 . 119.9(9) yes
C113 . C114 . H1141 . 120.4 no
C115 . C114 . H1141 . 119.7 no
C114 . C115 . C116 . 120.1(9) yes
C114 . C115 . H1151 . 120.3 no
C116 . C115 . H1151 . 119.6 no
C115 . C116 . C117 . 119.8(8) yes
C115 . C116 . H1161 . 120.4 no
C117 . C116 . H1161 . 119.8 no
C116 . C117 . C112 . 119.4(8) yes
C116 . C117 . H1171 . 120.2 no
C112 . C117 . H1171 . 120.4 no
C119 . C118 . C123 . 119.94(8) yes
C119 . C118 . H1181 . 119.4 no
C123 . C118 . H1181 . 120.7 no
C118 . C119 . C120 . 119.98(8) yes
C118 . C119 . H1191 . 120.7 no
C120 . C119 . H1191 . 119.3 no
C119 . C120 . C121 . 119.97(8) yes
C119 . C120 . H1201 . 120.7 no
C121 . C120 . H1201 . 119.3 no
C120 . C121 . C122 . 119.94(8) yes
C120 . C121 . H1211 . 120.7 no
C122 . C121 . H1211 . 119.3 no
C121 . C122 . C123 . 119.99(8) yes
C121 . C122 . H1221 . 120.6 no
C123 . C122 . H1221 . 119.4 no
C122 . C123 . C118 . 119.99(8) yes
C122 . C123 . H1231 . 120.7 no
C118 . C123 . H1231 . 119.3 no
C125 . C124 . C129 . 119.92(8) yes
C125 . C124 . H1241 . 119.1 no
C129 . C124 . H1241 . 121.0 no
C124 . C125 . C126 . 119.98(8) yes
C124 . C125 . H1251 . 121.0 no
C126 . C125 . H1251 . 119.0 no
C125 . C126 . C127 . 119.95(8) yes
C125 . C126 . H1261 . 121.1 no
C127 . C126 . H1261 . 118.9 no
C126 . C127 . C128 . 119.94(8) yes
C126 . C127 . H1271 . 120.9 no
C128 . C127 . H1271 . 119.0 no
C127 . C128 . C129 . 119.97(8) yes
C127 . C128 . H1281 . 121.0 no
C129 . C128 . H1281 . 119.1 no
C128 . C129 . C124 . 119.96(8) yes
C128 . C129 . H1291 . 120.9 no
C124 . C129 . H1291 . 119.1 no
C86 . H861 . Y1 . 101.1 no


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane/benzene'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_LiAIm2
_database_code_depnum_ccdc_archive 'CCDC 1062737'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;
_cell_length_a                   11.8264(6)
_cell_length_b                   12.7464(6)
_cell_length_c                   12.7973(7)
_cell_angle_alpha                101.517(3)
_cell_angle_beta                 108.568(3)
_cell_angle_gamma                94.633(3)
_cell_volume                     1770.11(16)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C46 H40 Li1 N3 
# Dc =      1.20 Fooo =    686.00 Mu =      0.69 M =    641.78
# Found Formula = C46.50 H40 Li1 N3 
# Dc =      1.22 FOOO =    686.00 Mu =      0.70 M =    647.79

_chemical_formula_sum            'C46.50 H40 Li1 N3'
_chemical_formula_moiety         'C46.50 H40 Li1 N3'
_chemical_compound_source        ?
_chemical_formula_weight         647.79


_cell_measurement_reflns_used    9722
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      29.14
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.096
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_max          0.305

_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             686
_exptl_absorpt_coefficient_mu    0.070

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
SADABS (Bruker AXS Inc., 2001) 
;

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ and ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_ambient_temperature      100
_diffrn_reflns_number            100960
_reflns_number_total             9569
_diffrn_reflns_av_R_equivalents  0.049
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9569 
# Theoretical number of reflections is about 19215 


_diffrn_reflns_theta_min         1.650
_diffrn_reflns_theta_max         29.217
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        29.217
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   1.31
_oxford_diffrn_Wilson_scale      30.60

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.72
_refine_diff_density_max         1.97

# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         9536
_refine_ls_number_restraints     55
_refine_ls_number_parameters     482
_oxford_refine_ls_R_factor_ref   0.0799
_refine_ls_wR_factor_ref         0.1626
_refine_ls_goodness_of_fit_ref   0.9830
_refine_ls_shift/su_max          0.0004995
_refine_ls_shift/su_mean         0.0000467


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9539
_refine_ls_R_factor_all          0.0799
_refine_ls_wR_factor_all         0.1627

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7479
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_gt          0.1479

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 2.89P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.46492(12) 0.89223(11) 1.05507(11) 0.0113 1.0000 Uani . . . . . .
N2 N 0.66226(13) 0.83763(12) 0.99212(12) 0.0129 1.0000 Uani . . . . . .
N3 N 0.25040(13) 0.88399(12) 0.87948(12) 0.0135 1.0000 Uani . . . . . .
C1 C 0.55652(15) 0.85224(13) 1.12881(13) 0.0114 1.0000 Uani . . . . . .
C2 C 0.64964(15) 0.81228(13) 1.09221(13) 0.0117 1.0000 Uani . . . . . .
C3 C 0.73533(15) 0.76255(13) 1.15997(14) 0.0133 1.0000 Uani . . . . . .
C4 C 0.73404(15) 0.75133(14) 1.26553(14) 0.0146 1.0000 Uani . . . . . .
C5 C 0.64416(15) 0.79287(13) 1.30268(14) 0.0134 1.0000 Uani . . . . . .
C6 C 0.55836(14) 0.84415(13) 1.23822(13) 0.0111 1.0000 Uani . . . . . .
C7 C 0.46688(15) 0.89930(13) 1.28098(13) 0.0117 1.0000 Uani . . . . . .
C8 C 0.34899(15) 0.86836(13) 1.18137(14) 0.0117 1.0000 Uani . . . . . .
C9 C 0.23838(15) 0.83572(13) 1.19075(14) 0.0139 1.0000 Uani . . . . . .
C10 C 0.13053(15) 0.81884(14) 1.09977(15) 0.0154 1.0000 Uani . . . . . .
C11 C 0.13537(15) 0.83646(14) 0.99756(14) 0.0146 1.0000 Uani . . . . . .
C12 C 0.24564(15) 0.86347(13) 0.98397(14) 0.0124 1.0000 Uani . . . . . .
C13 C 0.35591(14) 0.87756(12) 1.07506(13) 0.0109 1.0000 Uani . . . . . .
C14 C 0.82874(18) 0.70041(17) 1.34034(17) 0.0231 1.0000 Uani . . . . . .
C15 C 0.50454(16) 1.02362(14) 1.30909(15) 0.0156 1.0000 Uani . . . . . .
C16 C 0.45684(16) 0.86785(15) 1.38719(14) 0.0162 1.0000 Uani . . . . . .
C17 C 0.01152(16) 0.78479(17) 1.11277(16) 0.0216 1.0000 Uani . . . . . .
C18 C 0.67884(14) 0.76579(13) 0.91411(14) 0.0126 1.0000 Uani . . . . . .
C19 C 0.71794(16) 0.80116(14) 0.82496(14) 0.0142 1.0000 Uani . . . . . .
C20 C 0.67301(17) 0.73908(15) 0.71299(15) 0.0183 1.0000 Uani . . . . . .
C21 C 0.7136(2) 0.76918(16) 0.63093(16) 0.0237 1.0000 Uani . . . . . .
C22 C 0.8016(2) 0.85880(16) 0.66057(18) 0.0248 1.0000 Uani . . . . . .
C23 C 0.84772(19) 0.92001(15) 0.77146(17) 0.0221 1.0000 Uani . . . . . .
C24 C 0.80473(16) 0.89242(14) 0.85343(16) 0.0166 1.0000 Uani . . . . . .
C25 C 0.66312(16) 0.64617(14) 0.90344(14) 0.0154 1.0000 Uani . . . . . .
C26 C 0.75240(18) 0.58674(15) 0.88539(16) 0.0204 1.0000 Uani . . . . . .
C27 C 0.7371(2) 0.47505(16) 0.87307(17) 0.0280 1.0000 Uani . . . . . .
C28 C 0.6312(2) 0.42175(16) 0.87387(18) 0.0320 1.0000 Uani . . . . . .
C29 C 0.5407(2) 0.47912(17) 0.88757(18) 0.0314 1.0000 Uani . . . . . .
C30 C 0.55691(19) 0.59177(16) 0.90446(17) 0.0235 1.0000 Uani . . . . . .
C31 C 0.19251(15) 0.81452(14) 0.78506(14) 0.0139 1.0000 Uani . . . . . .
C32 C 0.18048(15) 0.84587(14) 0.67650(14) 0.0150 1.0000 Uani . . . . . .
C33 C 0.17835(18) 0.76917(15) 0.58107(15) 0.0202 1.0000 Uani . . . . . .
C34 C 0.16507(19) 0.79829(17) 0.47948(16) 0.0233 1.0000 Uani . . . . . .
C35 C 0.14976(18) 0.90332(17) 0.47108(16) 0.0224 1.0000 Uani . . . . . .
C36 C 0.15004(17) 0.97982(15) 0.56502(16) 0.0197 1.0000 Uani . . . . . .
C37 C 0.16675(16) 0.95188(15) 0.66795(15) 0.0169 1.0000 Uani . . . . . .
C38 C 0.13300(16) 0.70355(14) 0.77651(14) 0.0159 1.0000 Uani . . . . . .
C39 C 0.19455(18) 0.63643(15) 0.84123(16) 0.0205 1.0000 Uani . . . . . .
C40 C 0.1363(2) 0.53611(16) 0.83718(18) 0.0283 1.0000 Uani . . . . . .
C41 C 0.0160(2) 0.50282(17) 0.77039(19) 0.0307 1.0000 Uani . . . . . .
C42 C -0.0458(2) 0.56812(17) 0.70496(19) 0.0284 1.0000 Uani . . . . . .
C43 C 0.01314(17) 0.66764(16) 0.70646(17) 0.0215 1.0000 Uani . . . . . .
C100 C 0.4562(3) 0.5089(3) 0.5250(3) 0.0809 0.5000 Uani D U . . . .
C101 C 0.3741(3) 0.5776(3) 0.4890(3) 0.0824 0.5000 Uani D U . . . .
C102 C 0.4512(3) 0.4592(4) 0.6105(3) 0.0848 0.5000 Uani D U . . . .
C103 C 0.46084(19) 0.55879(18) 0.43868(17) 0.0801 1.0000 Uani D U . . . .
C110 C 0.3693(4) 0.5278(5) 0.5750(5) 0.0849 0.5000 Uani D U . . . .
C111 C 0.3629(4) 0.5304(5) 0.5809(5) 0.0840 0.5000 Uani D U . . . .
Li1 Li 0.3924(3) 1.0116(3) 0.9685(3) 0.0179 1.0000 Uani . . . . . .
H31 H 0.7947 0.7356 1.1332 0.017(3) 1.0000 Uiso R . . . . .
H51 H 0.6420 0.7869 1.3731 0.017(3) 1.0000 Uiso R . . . . .
H91 H 0.2360 0.8258 1.2608 0.016(3) 1.0000 Uiso R . . . . .
H111 H 0.0632 0.8289 0.9364 0.019(3) 1.0000 Uiso R . . . . .
H141 H 0.8008 0.6249 1.3285 0.042(2) 1.0000 Uiso R . . . . .
H142 H 0.8473 0.7360 1.4190 0.042(2) 1.0000 Uiso R . . . . .
H143 H 0.9007 0.7084 1.3208 0.042(2) 1.0000 Uiso R . . . . .
H151 H 0.5817 1.0470 1.3700 0.030(2) 1.0000 Uiso R . . . . .
H152 H 0.4427 1.0590 1.3298 0.030(2) 1.0000 Uiso R . . . . .
H153 H 0.5106 1.0440 1.2422 0.030(2) 1.0000 Uiso R . . . . .
H161 H 0.4242 0.7909 1.3670 0.031(2) 1.0000 Uiso R . . . . .
H162 H 0.5356 0.8822 1.4448 0.031(2) 1.0000 Uiso R . . . . .
H163 H 0.4037 0.9101 1.4152 0.031(2) 1.0000 Uiso R . . . . .
H171 H 0.0191 0.8037 1.1917 0.038(2) 1.0000 Uiso R . . . . .
H172 H -0.0500 0.8209 1.0708 0.038(2) 1.0000 Uiso R . . . . .
H173 H -0.0125 0.7075 1.0835 0.038(2) 1.0000 Uiso R . . . . .
H201 H 0.6171 0.6806 0.6956 0.0243(15) 1.0000 Uiso R . . . . .
H211 H 0.6833 0.7320 0.5558 0.0294(15) 1.0000 Uiso R . . . . .
H221 H 0.8302 0.8788 0.6062 0.0323(15) 1.0000 Uiso R . . . . .
H231 H 0.9078 0.9801 0.7915 0.0294(15) 1.0000 Uiso R . . . . .
H241 H 0.8349 0.9355 0.9281 0.0226(15) 1.0000 Uiso R . . . . .
H261 H 0.8225 0.6219 0.8807 0.0264(15) 1.0000 Uiso R . . . . .
H271 H 0.7987 0.4359 0.8638 0.0376(15) 1.0000 Uiso R . . . . .
H281 H 0.6208 0.3466 0.8652 0.0401(15) 1.0000 Uiso R . . . . .
H291 H 0.4683 0.4416 0.8866 0.0402(15) 1.0000 Uiso R . . . . .
H301 H 0.4960 0.6305 0.9153 0.0313(15) 1.0000 Uiso R . . . . .
H331 H 0.1849 0.6974 0.5853 0.0253(15) 1.0000 Uiso R . . . . .
H341 H 0.1675 0.7472 0.4170 0.0293(15) 1.0000 Uiso R . . . . .
H351 H 0.1386 0.9223 0.4017 0.0293(15) 1.0000 Uiso R . . . . .
H361 H 0.1398 1.0513 0.5600 0.0273(15) 1.0000 Uiso R . . . . .
H371 H 0.1686 1.0040 0.7318 0.0224(15) 1.0000 Uiso R . . . . .
H391 H 0.2761 0.6606 0.8879 0.0274(15) 1.0000 Uiso R . . . . .
H401 H 0.1788 0.4908 0.8794 0.0362(15) 1.0000 Uiso R . . . . .
H411 H -0.0240 0.4358 0.7695 0.0383(15) 1.0000 Uiso R . . . . .
H421 H -0.1267 0.5450 0.6604 0.0364(15) 1.0000 Uiso R . . . . .
H431 H -0.0281 0.7100 0.6596 0.0284(15) 1.0000 Uiso R . . . . .
H1011 H 0.3184 0.6247 0.4642 0.170(18) 0.5000 Uiso R . . . . .
H1021 H 0.4434 0.4257 0.6683 0.190(18) 0.5000 Uiso R . . . . .
H1031 H 0.4689 0.5918 0.3740 0.175(18) 0.5000 Uiso R . . . . .
H1032 H 0.4064 0.6038 0.4094 0.175(18) 0.5000 Uiso R . . . . .
H1101 H 0.3076 0.5397 0.6080 0.156(18) 0.5000 Uiso R . . . . .
H1111 H 0.3724 0.4901 0.6382 0.158(18) 0.5000 Uiso R . . . . .
H1112 H 0.3740 0.6064 0.6152 0.158(18) 0.5000 Uiso R . . . . .
H1113 H 0.2833 0.5085 0.5253 0.158(18) 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.19064(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C1 . 1.398(2) yes
N1 . C13 . 1.397(2) yes
N1 . Li1 2_677 2.140(3) yes
N1 . Li1 . 2.134(3) yes
N2 . C2 . 1.431(2) yes
N2 . C18 . 1.289(2) yes
N2 . Li1 2_677 2.095(3) yes
N3 . C12 . 1.430(2) yes
N3 . C31 . 1.289(2) yes
N3 . Li1 . 2.089(3) yes
C1 . C2 . 1.420(2) yes
C1 . C6 . 1.418(2) yes
C2 . C3 . 1.394(2) yes
C3 . C4 . 1.391(2) yes
C3 . H31 . 0.935 no
C4 . C5 . 1.396(2) yes
C4 . C14 . 1.508(2) yes
C5 . C6 . 1.388(2) yes
C5 . H51 . 0.927 no
C6 . C7 . 1.520(2) yes
C7 . C8 . 1.518(2) yes
C7 . C15 . 1.548(2) yes
C7 . C16 . 1.528(2) yes
C8 . C9 . 1.389(2) yes
C8 . C13 . 1.416(2) yes
C9 . C10 . 1.392(2) yes
C9 . H91 . 0.939 no
C10 . C11 . 1.388(2) yes
C10 . C17 . 1.509(2) yes
C11 . C12 . 1.395(2) yes
C11 . H111 . 0.939 no
C12 . C13 . 1.415(2) yes
C14 . H141 . 0.957 no
C14 . H142 . 0.963 no
C14 . H143 . 0.964 no
C15 . H151 . 0.969 no
C15 . H152 . 0.968 no
C15 . H153 . 0.965 no
C16 . H161 . 0.976 no
C16 . H162 . 0.962 no
C16 . H163 . 0.967 no
C17 . H171 . 0.963 no
C17 . H172 . 0.965 no
C17 . H173 . 0.965 no
C18 . C19 . 1.492(2) yes
C18 . C25 . 1.494(2) yes
C19 . C20 . 1.399(2) yes
C19 . C24 . 1.392(2) yes
C20 . C21 . 1.390(2) yes
C20 . H201 . 0.896 no
C21 . C22 . 1.384(3) yes
C21 . H211 . 0.921 no
C22 . C23 . 1.384(3) yes
C22 . H221 . 0.933 no
C23 . C24 . 1.393(2) yes
C23 . H231 . 0.935 no
C24 . H241 . 0.940 no
C25 . C26 . 1.399(3) yes
C25 . C30 . 1.390(2) yes
C26 . C27 . 1.391(3) yes
C26 . H261 . 0.935 no
C27 . C28 . 1.379(3) yes
C27 . H271 . 0.940 no
C28 . C29 . 1.381(4) yes
C28 . H281 . 0.936 no
C29 . C30 . 1.397(3) yes
C29 . H291 . 0.942 no
C30 . H301 . 0.935 no
C31 . C32 . 1.488(2) yes
C31 . C38 . 1.495(2) yes
C32 . C33 . 1.396(2) yes
C32 . C37 . 1.396(2) yes
C33 . C34 . 1.387(3) yes
C33 . H331 . 0.935 no
C34 . C35 . 1.386(3) yes
C34 . H341 . 0.935 no
C35 . C36 . 1.387(3) yes
C35 . H351 . 0.938 no
C36 . C37 . 1.391(2) yes
C36 . H361 . 0.941 no
C37 . H371 . 0.937 no
C38 . C39 . 1.396(2) yes
C38 . C43 . 1.395(3) yes
C39 . C40 . 1.386(3) yes
C39 . H391 . 0.945 no
C40 . C41 . 1.384(3) yes
C40 . H401 . 0.936 no
C41 . C42 . 1.384(3) yes
C41 . H411 . 0.939 no
C42 . C43 . 1.391(3) yes
C42 . H421 . 0.930 no
C43 . H431 . 0.935 no
C100 . C100 2_666 1.3911(7) yes
C100 . C103 2_666 1.3890(10) yes
C100 . C101 . 1.3915(10) yes
C100 . C102 . 1.3835(16) yes
C100 . C103 . 1.3931(10) yes
C100 . C110 . 1.3863(9) yes
C100 . C111 . 1.5096(10) yes
C101 . C103 . 1.3868(10) yes
C101 . C110 . 1.3891(10) yes
C101 . C111 . 1.4599(18) yes
C101 . H1011 . 0.950 no
C101 . H1032 . 1.287 no
C102 . H1031 2_666 1.177 no
C102 . C103 2_666 1.3881(10) yes
C102 . C110 . 1.3883(10) yes
C102 . C111 . 1.449(2) yes
C102 . H1021 . 0.950 no
C102 . H1111 . 1.168 no
C103 . H1031 . 1.027 no
C103 . H1032 . 0.936 no
C110 . H1101 . 0.960 no
C110 . H1111 . 1.013 no
C110 . H1112 . 1.019 no
C110 . H1113 . 0.992 no
C111 . H1101 . 0.838 no
C111 . H1111 . 0.960 no
C111 . H1112 . 0.960 no
C111 . H1113 . 0.960 no
Li1 . Li1 2_677 2.474(6) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . N1 . C13 . 112.15(13) yes
C1 . N1 . Li1 2_677 85.87(12) yes
C13 . N1 . Li1 2_677 152.98(14) yes
C1 . N1 . Li1 . 153.83(14) yes
C13 . N1 . Li1 . 86.56(12) yes
Li1 2_677 N1 . Li1 . 70.74(14) yes
C2 . N2 . C18 . 121.93(14) yes
C2 . N2 . Li1 2_677 90.84(13) yes
C18 . N2 . Li1 2_677 145.66(15) yes
C12 . N3 . C31 . 119.98(14) yes
C12 . N3 . Li1 . 90.44(13) yes
C31 . N3 . Li1 . 147.40(15) yes
N1 . C1 . C2 . 119.58(14) yes
N1 . C1 . C6 . 123.01(14) yes
C2 . C1 . C6 . 117.33(14) yes
N2 . C2 . C1 . 117.84(14) yes
N2 . C2 . C3 . 121.05(14) yes
C1 . C2 . C3 . 120.58(15) yes
C2 . C3 . C4 . 121.77(15) yes
C2 . C3 . H31 . 118.9 no
C4 . C3 . H31 . 119.3 no
C3 . C4 . C5 . 117.66(15) yes
C3 . C4 . C14 . 121.83(15) yes
C5 . C4 . C14 . 120.47(15) yes
C4 . C5 . C6 . 122.16(15) yes
C4 . C5 . H51 . 119.2 no
C6 . C5 . H51 . 118.7 no
C1 . C6 . C5 . 120.40(15) yes
C1 . C6 . C7 . 116.25(14) yes
C5 . C6 . C7 . 123.27(14) yes
C6 . C7 . C8 . 105.18(13) yes
C6 . C7 . C15 . 108.97(13) yes
C8 . C7 . C15 . 108.36(13) yes
C6 . C7 . C16 . 112.91(13) yes
C8 . C7 . C16 . 112.77(13) yes
C15 . C7 . C16 . 108.49(13) yes
C7 . C8 . C9 . 123.78(14) yes
C7 . C8 . C13 . 115.99(14) yes
C9 . C8 . C13 . 120.20(15) yes
C8 . C9 . C10 . 121.98(15) yes
C8 . C9 . H91 . 119.1 no
C10 . C9 . H91 . 118.9 no
C9 . C10 . C11 . 118.15(15) yes
C9 . C10 . C17 . 120.86(15) yes
C11 . C10 . C17 . 120.98(16) yes
C10 . C11 . C12 . 121.03(16) yes
C10 . C11 . H111 . 119.3 no
C12 . C11 . H111 . 119.7 no
N3 . C12 . C11 . 120.97(15) yes
N3 . C12 . C13 . 117.85(14) yes
C11 . C12 . C13 . 121.08(15) yes
C8 . C13 . C12 . 117.20(14) yes
C8 . C13 . N1 . 123.22(14) yes
C12 . C13 . N1 . 119.43(14) yes
C4 . C14 . H141 . 110.2 no
C4 . C14 . H142 . 110.3 no
H141 . C14 . H142 . 109.6 no
C4 . C14 . H143 . 108.5 no
H141 . C14 . H143 . 109.1 no
H142 . C14 . H143 . 109.2 no
C7 . C15 . H151 . 111.4 no
C7 . C15 . H152 . 109.1 no
H151 . C15 . H152 . 110.2 no
C7 . C15 . H153 . 108.9 no
H151 . C15 . H153 . 109.0 no
H152 . C15 . H153 . 108.2 no
C7 . C16 . H161 . 108.4 no
C7 . C16 . H162 . 109.2 no
H161 . C16 . H162 . 110.5 no
C7 . C16 . H163 . 109.7 no
H161 . C16 . H163 . 109.9 no
H162 . C16 . H163 . 109.2 no
C10 . C17 . H171 . 109.9 no
C10 . C17 . H172 . 110.0 no
H171 . C17 . H172 . 109.1 no
C10 . C17 . H173 . 109.7 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 108.7 no
N2 . C18 . C19 . 119.36(15) yes
N2 . C18 . C25 . 125.80(15) yes
C19 . C18 . C25 . 114.83(14) yes
C18 . C19 . C20 . 120.14(15) yes
C18 . C19 . C24 . 120.48(15) yes
C20 . C19 . C24 . 119.27(16) yes
C19 . C20 . C21 . 120.21(17) yes
C19 . C20 . H201 . 118.5 no
C21 . C20 . H201 . 121.3 no
C20 . C21 . C22 . 120.05(18) yes
C20 . C21 . H211 . 122.4 no
C22 . C21 . H211 . 117.5 no
C21 . C22 . C23 . 120.14(17) yes
C21 . C22 . H221 . 120.5 no
C23 . C22 . H221 . 119.3 no
C22 . C23 . C24 . 120.15(18) yes
C22 . C23 . H231 . 120.0 no
C24 . C23 . H231 . 119.8 no
C23 . C24 . C19 . 120.13(17) yes
C23 . C24 . H241 . 119.7 no
C19 . C24 . H241 . 120.2 no
C18 . C25 . C26 . 120.17(15) yes
C18 . C25 . C30 . 120.52(17) yes
C26 . C25 . C30 . 119.20(17) yes
C25 . C26 . C27 . 120.37(19) yes
C25 . C26 . H261 . 120.0 no
C27 . C26 . H261 . 119.6 no
C26 . C27 . C28 . 120.0(2) yes
C26 . C27 . H271 . 120.0 no
C28 . C27 . H271 . 120.0 no
C27 . C28 . C29 . 120.14(19) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 119.9 no
C28 . C29 . C30 . 120.4(2) yes
C28 . C29 . H291 . 119.3 no
C30 . C29 . H291 . 120.3 no
C29 . C30 . C25 . 119.8(2) yes
C29 . C30 . H301 . 120.2 no
C25 . C30 . H301 . 120.0 no
N3 . C31 . C32 . 118.92(15) yes
N3 . C31 . C38 . 124.18(15) yes
C32 . C31 . C38 . 116.88(15) yes
C31 . C32 . C33 . 120.66(16) yes
C31 . C32 . C37 . 120.13(15) yes
C33 . C32 . C37 . 119.17(16) yes
C32 . C33 . C34 . 120.49(17) yes
C32 . C33 . H331 . 119.8 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C35 . 120.04(18) yes
C33 . C34 . H341 . 119.9 no
C35 . C34 . H341 . 120.1 no
C34 . C35 . C36 . 119.91(17) yes
C34 . C35 . H351 . 119.9 no
C36 . C35 . H351 . 120.2 no
C35 . C36 . C37 . 120.30(17) yes
C35 . C36 . H361 . 120.4 no
C37 . C36 . H361 . 119.3 no
C32 . C37 . C36 . 120.05(17) yes
C32 . C37 . H371 . 119.7 no
C36 . C37 . H371 . 120.3 no
C31 . C38 . C39 . 120.78(16) yes
C31 . C38 . C43 . 119.97(16) yes
C39 . C38 . C43 . 119.21(17) yes
C38 . C39 . C40 . 120.22(19) yes
C38 . C39 . H391 . 119.1 no
C40 . C39 . H391 . 120.7 no
C39 . C40 . C41 . 120.11(19) yes
C39 . C40 . H401 . 119.6 no
C41 . C40 . H401 . 120.2 no
C40 . C41 . C42 . 120.30(19) yes
C40 . C41 . H411 . 120.1 no
C42 . C41 . H411 . 119.7 no
C41 . C42 . C43 . 119.8(2) yes
C41 . C42 . H421 . 119.6 no
C43 . C42 . H421 . 120.6 no
C38 . C43 . C42 . 120.31(19) yes
C38 . C43 . H431 . 120.3 no
C42 . C43 . H431 . 119.4 no
C100 2_666 C100 . C103 2_666 60.15(5) yes
C100 2_666 C100 . C101 . 119.59(10) yes
C103 2_666 C100 . C101 . 179.4(4) yes
C100 2_666 C100 . C102 . 120.24(10) yes
C103 2_666 C100 . C102 . 60.09(6) yes
C101 . C100 . C102 . 120.17(6) yes
C100 2_666 C100 . C103 . 59.85(5) yes
C103 2_666 C100 . C103 . 120.000(4) yes
C101 . C100 . C103 . 59.74(6) yes
C102 . C100 . C103 . 179.8(4) yes
C100 2_666 C100 . C110 . 179.4(6) yes
C103 2_666 C100 . C110 . 120.25(9) yes
C101 . C100 . C110 . 60.01(6) yes
C102 . C100 . C110 . 60.16(6) yes
C103 . C100 . C110 . 119.75(9) yes
C100 2_666 C100 . C111 . 178.8(7) yes
C103 2_666 C100 . C111 . 119.986(17) yes
C101 . C100 . C111 . 60.26(6) yes
C102 . C100 . C111 . 59.91(7) yes
C103 . C100 . C111 . 120.000(3) yes
C110 . C100 . C111 . 0.8(5) yes
C100 . C101 . C103 . 60.19(4) yes
C100 . C101 . C110 . 59.81(4) yes
C103 . C101 . C110 . 120.000(4) yes
C100 . C101 . C111 . 63.88(7) yes
C103 . C101 . C111 . 124.07(6) yes
C110 . C101 . C111 . 4.14(12) yes
C100 . C101 . H1011 . 179.6 no
C103 . C101 . H1011 . 119.5 no
C110 . C101 . H1011 . 120.5 no
C111 . C101 . H1011 . 116.4 no
C100 . C101 . H1032 . 100.9 no
C103 . C101 . H1032 . 40.8 no
C110 . C101 . H1032 . 160.7 no
C111 . C101 . H1032 . 164.8 no
H1011 . C101 . H1032 . 78.8 no
H1031 2_666 C102 . C103 2_666 46.3 no
H1031 2_666 C102 . C100 . 106.4 no
C103 2_666 C102 . C100 . 60.15(6) yes
H1031 2_666 C102 . C110 . 166.4 no
C103 2_666 C102 . C110 . 120.17(7) yes
C100 . C102 . C110 . 60.02(4) yes
H1031 2_666 C102 . C111 . 170.5 no
C103 2_666 C102 . C111 . 124.50(12) yes
C100 . C102 . C111 . 64.37(9) yes
C110 . C102 . C111 . 4.41(12) yes
H1031 2_666 C102 . H1021 . 76.5 no
C103 2_666 C102 . H1021 . 122.7 no
C100 . C102 . H1021 . 176.9 no
C110 . C102 . H1021 . 117.1 no
C111 . C102 . H1021 . 112.8 no
H1031 2_666 C102 . H1111 . 147.8 no
C103 2_666 C102 . H1111 . 165.7 no
C100 . C102 . H1111 . 105.7 no
C110 . C102 . H1111 . 45.7 no
C111 . C102 . H1111 . 41.3 no
H1021 . C102 . H1111 . 71.4 no
C100 . C103 . C100 2_666 60.000(3) yes
C100 . C103 . C102 2_666 119.76(8) yes
C100 2_666 C103 . C102 2_666 59.76(8) yes
C100 . C103 . C101 . 60.07(4) yes
C100 2_666 C103 . C101 . 120.07(4) yes
C102 2_666 C103 . C101 . 179.3(4) yes
C100 . C103 . H1031 . 175.6 no
C100 2_666 C103 . H1031 . 115.7 no
C102 2_666 C103 . H1031 . 55.9 no
C101 . C103 . H1031 . 124.2 no
C100 . C103 . H1032 . 123.9 no
C100 2_666 C103 . H1032 . 175.8 no
C102 2_666 C103 . H1032 . 116.3 no
C101 . C103 . H1032 . 63.9 no
H1031 . C103 . H1032 . 60.4 no
C101 . C110 . C102 . 120.000(3) yes
C101 . C110 . C100 . 60.18(6) yes
C102 . C110 . C100 . 59.82(6) yes
C101 . C110 . H1101 . 119.5 no
C102 . C110 . H1101 . 120.4 no
C100 . C110 . H1101 . 178.6 no
C101 . C110 . H1111 . 175.5 no
C102 . C110 . H1111 . 55.6 no
C100 . C110 . H1111 . 115.4 no
H1101 . C110 . H1111 . 64.9 no
C101 . C110 . H1112 . 80.7 no
C102 . C110 . H1112 . 126.0 no
C100 . C110 . H1112 . 115.1 no
H1101 . C110 . H1112 . 66.0 no
H1111 . C110 . H1112 . 101.0 no
C101 . C110 . H1113 . 80.8 no
C102 . C110 . H1113 . 128.5 no
C100 . C110 . H1113 . 117.7 no
H1101 . C110 . H1113 . 60.9 no
H1111 . C110 . H1113 . 102.9 no
H1112 . C110 . H1113 . 102.4 no
C100 . C111 . C101 . 55.85(4) yes
C100 . C111 . C102 . 55.72(6) yes
C101 . C111 . C102 . 111.57(9) yes
C100 . C111 . H1101 . 176.2 no
C101 . C111 . H1101 . 123.0 no
C102 . C111 . H1101 . 125.2 no
C100 . C111 . H1111 . 109.2 no
C101 . C111 . H1111 . 165.0 no
C102 . C111 . H1111 . 53.5 no
H1101 . C111 . H1111 . 71.9 no
C100 . C111 . H1112 . 109.3 no
C101 . C111 . H1112 . 78.8 no
C102 . C111 . H1112 . 125.3 no
H1101 . C111 . H1112 . 73.4 no
H1111 . C111 . H1112 . 109.5 no
C100 . C111 . H1113 . 109.9 no
C101 . C111 . H1113 . 78.1 no
C102 . C111 . H1113 . 125.2 no
H1101 . C111 . H1113 . 66.4 no
H1111 . C111 . H1113 . 109.5 no
H1112 . C111 . H1113 . 109.5 no
Li1 2_677 Li1 . N1 . 54.73(12) yes
Li1 2_677 Li1 . N3 . 123.7(2) yes
N1 . Li1 . N3 . 82.33(12) yes
C103 . H1031 . C102 2_666 77.8 no
C103 . H1032 . C101 . 75.4 no
C110 . H1101 . C111 . 1.6 no
C110 . H1111 . C102 . 78.7 no
C110 . H1111 . C111 . 6.6 no
C102 . H1111 . C111 . 85.2 no
C110 . H1112 . C111 . 6.4 no
C110 . H1113 . C111 . 7.1 no




# start Validation Reply Form
_vrf_PLAT029_cpd1                
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.875 Note  
RESPONSE: Crystals of the intermediate compound 1 had to be grown 
quickly in order to trap it before it rearranged to compound 2. As a 
result, the crystals of compound 1 were small and diffracted poorly so 
reflections are missing from the high angle data because they were too 
weak to be counted.
;
_vrf_DIFMN02_LiAIm2              
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*2.00
RESPONSE: The nearest atom C(100) is 0.696 Angstroms from the minimum. 
C(100) is part of the toluene solvent molecule and this solvent molecule
is modeled as disordered over two positions. Perhaps this is an 
insufficient model of the disorder, but it is difficult to model the 
disorder over more positions as the molecule occurs on a special position.
;
_vrf_DIFMX01_LiAIm2              
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*2.00
RESPONSE: A difference map reveals Q peaks that appear along the bonds 
at the midpoint between most of the atoms, which cannot be accounted for
in the crystal structure.
;
_vrf_PLAT097_LiAIm2              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.97 eA-3  
RESPONSE: A difference map reveals Q peaks that appear along the bonds 
at the midpoint between most of the atoms, which cannot be accounted for
in the crystal structure.
;
_vrf_PLAT098_LiAIm2              
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -1.72 eA-3  
RESPONSE: The nearest atom C(100) is 0.696 Angstroms from the minimum. 
C(100) is part of the toluene solvent molecule and this solvent molecule
is modeled as disordered over two positions. Perhaps this is an 
insufficient model of the disorder, but it is difficult to model the 
disorder over more positions as the molecule occurs on a special position.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane/toluene'
_chemical_properties_physical    Air-sensitive
