# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2009

data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'H Le Bozec'
_publ_contact_author_email       LEBOZEC@UNIV-RENNES1.FR

_publ_section_title              
;
A new class of bipyrimidine-based octupolar
chromophores: synthesis, fluorescent and quadratic nonlinear
optical properties
;
loop_
_publ_author_name
'H Le Bozec'
'Huriye Akdas-Kilig'
'Isabelle Ledoux'
'Thierry Roisnel'

# Attachment 'B907323J_Bipym-Net2final.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2009-04-29 at 15:33:34
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : d:\progs\wingx\files\archive.dat
# CIF files read : sq2 struct

data_sq
_database_code_depnum_ccdc_archive 'CCDC 707590'

_audit_creation_date             2009-04-29T15:33:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C56 H66 N8, C H2 Cl2'
_chemical_formula_sum            'C57 H68 Cl2 N8'
_chemical_formula_weight         936.09
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   17.5345(15)
_cell_length_b                   15.2814(14)
_cell_length_c                   20.3953(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.350(5)
_cell_angle_gamma                90
_cell_volume                     5431.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8150
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.8
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.37
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_T_max  0.942

#----------------------------------------------------------------------------#
# SQUEEZE RESULTS #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.089 0.250 188 24 ' '
2 0.750 0.089 0.750 188 24 ' '
3 0.250 0.354 0.250 11 0 ' '
4 0.750 0.645 0.750 11 0 ' '
_platon_squeeze_details          
;
;

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.035
_diffrn_reflns_number            103661
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             12438
_reflns_number_gt                8362
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SMART, 2006'
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1459P)^2^+0.5311P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12438
_refine_ls_number_parameters     625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2425
_refine_ls_wR_factor_gt          0.2208
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.68
_refine_diff_density_rms         0.081

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.92412(5) 0.93206(5) 0.47056(4) 0.0575(2) Uani 1 1 d . . .
Cl1 Cl 0.93613(5) 0.86737(6) 0.33734(4) 0.0644(3) Uani 1 1 d . . .
N1 N 0.83495(9) 0.35079(11) 0.22316(9) 0.0234(4) Uani 1 1 d . . .
N2 N 0.81482(10) 0.44495(12) 0.31372(9) 0.0257(4) Uani 1 1 d . . .
N1A N 0.77600(10) 0.81412(13) 0.19819(9) 0.0296(4) Uani 1 1 d . . .
C3 C 0.94106(12) 0.39459(15) 0.30001(11) 0.0273(5) Uani 1 1 d . . .
H6 H 0.9943 0.3916 0.3149 0.033 Uiso 1 1 calc R . .
N2A N 0.76649(11) 0.98871(13) 0.30863(9) 0.0317(4) Uani 1 1 d . . .
N4A N 0.93324(11) 0.44650(13) -0.09130(10) 0.0328(4) Uani 1 1 d . . .
N3 N 1.09807(11) 0.08959(14) -0.04318(10) 0.0347(5) Uani 1 1 d . . .
C5 C 0.96022(12) 0.29929(14) 0.20349(11) 0.0270(5) Uani 1 1 d . . .
H10 H 1.0132 0.294 0.2188 0.032 Uiso 1 1 calc R . .
C1 C 0.79239(11) 0.39744(13) 0.26069(10) 0.0219(4) Uani 1 1 d . . .
N3A N 0.88449(14) 1.37310(16) 0.62947(11) 0.0452(6) Uani 1 1 d . . .
C11 C 1.09737(13) 0.16314(15) 0.06296(12) 0.0311(5) Uani 1 1 d . . .
H13 H 1.1516 0.1576 0.071 0.037 Uiso 1 1 calc R . .
C10 C 1.05913(13) 0.12887(15) 0.00411(11) 0.0287(5) Uani 1 1 d . . .
C2 C 0.89164(12) 0.44504(15) 0.33424(11) 0.0278(5) Uani 1 1 d . . .
C24A C 0.90799(12) 0.48492(15) -0.03686(11) 0.0288(5) Uani 1 1 d . . .
C12 C 1.05816(13) 0.20464(15) 0.10933(12) 0.0307(5) Uani 1 1 d . . .
H17 H 1.086 0.2266 0.1485 0.037 Uiso 1 1 calc R . .
C17 C 0.91861(12) 0.50066(16) 0.39019(12) 0.0311(5) Uani 1 1 d . . .
H18 H 0.972 0.503 0.4043 0.037 Uiso 1 1 calc R . .
C20 C 0.96264(13) 0.64023(16) 0.49774(12) 0.0326(5) Uani 1 1 d . . .
H19 H 1.0047 0.617 0.4778 0.039 Uiso 1 1 calc R . .
C4 C 0.91100(12) 0.34869(14) 0.24351(11) 0.0250(4) Uani 1 1 d . . .
C17A C 0.77888(13) 0.72567(16) 0.19899(12) 0.0314(5) Uani 1 1 d . . .
C21A C 0.85660(12) 0.56451(16) 0.07706(12) 0.0307(5) Uani 1 1 d . . .
C9 C 0.97840(13) 0.13835(15) -0.00524(11) 0.0298(5) Uani 1 1 d . . .
H23 H 0.9502 0.1157 -0.044 0.036 Uiso 1 1 calc R . .
C25A C 0.88399(13) 0.43431(16) 0.01521(12) 0.0314(5) Uani 1 1 d . . .
H25 H 0.8842 0.3723 0.0121 0.038 Uiso 1 1 calc R . .
C18 C 0.87045(12) 0.54879(15) 0.42245(12) 0.0304(5) Uani 1 1 d . . .
H27 H 0.8174 0.5414 0.4083 0.037 Uiso 1 1 calc R . .
C8 C 0.94001(12) 0.18036(15) 0.04166(11) 0.0292(5) Uani 1 1 d . . .
H28 H 0.8858 0.1857 0.0339 0.035 Uiso 1 1 calc R . .
C22A C 0.88099(12) 0.61510(16) 0.02556(12) 0.0304(5) Uani 1 1 d . . .
H29 H 0.8804 0.6771 0.0289 0.036 Uiso 1 1 calc R . .
C3A C 0.76780(14) 1.07617(17) 0.30882(12) 0.0351(5) Uani 1 1 d . . .
C23A C 0.90566(12) 0.57682(15) -0.02949(12) 0.0297(5) Uani 1 1 d . . .
H31 H 0.9215 0.6131 -0.0633 0.036 Uiso 1 1 calc R . .
C6 C 0.93395(12) 0.26090(14) 0.14586(11) 0.0276(5) Uani 1 1 d . . .
H33 H 0.8801 0.2642 0.1338 0.033 Uiso 1 1 calc R . .
C1A C 0.75 0.8528(2) 0.25 0.0316(7) Uani 1 2 d S . .
C7A C 0.81115(13) 1.24104(18) 0.45214(13) 0.0379(6) Uani 1 1 d . . .
C12A C 0.79855(14) 1.32969(18) 0.45900(13) 0.0385(6) Uani 1 1 d . . .
H36 H 0.774 1.3618 0.4227 0.046 Uiso 1 1 calc R . .
C18A C 0.75 0.6790(2) 0.25 0.0355(8) Uani 1 2 d S . .
H37 H 0.75 0.6169 0.25 0.043 Uiso 1 2 calc SR . .
C4A C 0.75 1.1229(2) 0.25 0.0403(8) Uani 1 2 d S . .
H38 H 0.75 1.1851 0.25 0.048 Uiso 1 2 calc SR . .
C13 C 1.18186(14) 0.08438(17) -0.03503(13) 0.0375(6) Uani 1 1 d . . .
H39A H 1.203 0.1394 -0.0149 0.045 Uiso 1 1 calc R . .
H39B H 1.2002 0.0788 -0.079 0.045 Uiso 1 1 calc R . .
C21 C 0.97702(13) 0.70207(17) 0.54707(12) 0.0357(6) Uani 1 1 d . B .
H40 H 1.0283 0.7204 0.5599 0.043 Uiso 1 1 calc R . .
C15 C 1.05837(15) 0.04729(17) -0.10176(12) 0.0364(5) Uani 1 1 d . . .
H41A H 1.0103 0.0205 -0.09 0.044 Uiso 1 1 calc R . .
H41B H 1.0911 -0.0003 -0.1161 0.044 Uiso 1 1 calc R . .
C27A C 0.95611(14) 0.50021(17) -0.14576(12) 0.0348(5) Uani 1 1 d . . .
H42A H 0.9873 0.4638 -0.1729 0.042 Uiso 1 1 calc R . .
H42B H 0.989 0.5488 -0.127 0.042 Uiso 1 1 calc R . .
C22 C 0.91652(14) 0.73844(17) 0.57873(13) 0.0380(6) Uani 1 1 d . . .
C2A C 0.75 0.9507(2) 0.25 0.0292(7) Uani 1 2 d S . .
C24 C 0.82915(13) 0.64553(17) 0.50773(14) 0.0402(6) Uani 1 1 d . . .
H46 H 0.7781 0.6269 0.4943 0.048 Uiso 1 1 calc R B .
C29A C 0.93701(14) 0.35158(16) -0.09687(13) 0.0360(5) Uani 1 1 d . . .
H47A H 0.957 0.3271 -0.0534 0.043 Uiso 1 1 calc R . .
H47B H 0.974 0.3365 -0.1284 0.043 Uiso 1 1 calc R . .
C10A C 0.85962(14) 1.32727(18) 0.57266(13) 0.0390(6) Uani 1 1 d . . .
C19 C 0.88882(12) 0.61066(16) 0.47617(12) 0.0306(5) Uani 1 1 d . B .
C26A C 0.86014(13) 0.47388(15) 0.07076(12) 0.0309(5) Uani 1 1 d . . .
H50 H 0.8458 0.4381 0.1055 0.037 Uiso 1 1 calc R . .
C28A C 0.88875(15) 0.53852(18) -0.19029(13) 0.0403(6) Uani 1 1 d . . .
H51A H 0.9081 0.573 -0.2254 0.06 Uiso 1 1 calc R . .
H51B H 0.8584 0.5762 -0.1642 0.06 Uiso 1 1 calc R . .
H51C H 0.8564 0.4909 -0.2099 0.06 Uiso 1 1 calc R . .
C16 C 1.03908(17) 0.1105(2) -0.15912(13) 0.0462(7) Uani 1 1 d . . .
H53A H 1.0134 0.0786 -0.197 0.069 Uiso 1 1 calc R . .
H53B H 1.0864 0.1369 -0.1713 0.069 Uiso 1 1 calc R . .
H53C H 1.0051 0.1565 -0.1459 0.069 Uiso 1 1 calc R . .
C11A C 0.82089(14) 1.37226(19) 0.51740(13) 0.0409(6) Uani 1 1 d . . .
H54 H 0.8103 1.4329 0.521 0.049 Uiso 1 1 calc R . .
C14 C 1.21215(15) 0.00787(18) 0.00768(15) 0.0445(7) Uani 1 1 d . . .
H56A H 1.2683 0.0074 0.0113 0.067 Uiso 1 1 calc R . .
H56B H 1.1923 -0.047 -0.0124 0.067 Uiso 1 1 calc R . .
H56C H 1.1954 0.0138 0.0517 0.067 Uiso 1 1 calc R . .
C27 C 1.00606(15) 0.8391(2) 0.64168(15) 0.0477(7) Uani 1 1 d . . .
H57A H 1.0187 0.8719 0.6024 0.057 Uiso 1 1 calc R A 1
H57B H 1.0432 0.7904 0.649 0.057 Uiso 1 1 calc R A 1
C13A C 0.87235(15) 1.46736(18) 0.63358(14) 0.0416(6) Uani 1 1 d . . .
H58A H 0.8833 1.4944 0.5915 0.05 Uiso 1 1 calc R . .
H58B H 0.9096 1.4914 0.669 0.05 Uiso 1 1 calc R . .
C23 C 0.84186(15) 0.70685(19) 0.55827(15) 0.0451(7) Uani 1 1 d . B .
H61 H 0.7997 0.7278 0.5793 0.054 Uiso 1 1 calc R . .
C29 C 0.88526(16) 0.86064(18) 0.40784(14) 0.0435(6) Uani 1 1 d . . .
H62A H 0.8307 0.8757 0.3951 0.052 Uiso 1 1 calc R . .
H62B H 0.8875 0.7998 0.4247 0.052 Uiso 1 1 calc R . .
C15A C 0.9149(2) 1.3294(2) 0.69200(14) 0.0537(8) Uani 1 1 d . . .
H63A H 0.9019 1.2664 0.6888 0.064 Uiso 1 1 calc R . .
H63B H 0.8891 1.3544 0.7286 0.064 Uiso 1 1 calc R . .
C28 C 1.01711(19) 0.8995(2) 0.70072(16) 0.0552(8) Uani 1 1 d . B .
H64A H 1.0701 0.9211 0.7063 0.083 Uiso 1 1 calc R . .
H64B H 1.0067 0.8675 0.7404 0.083 Uiso 1 1 calc R . .
H64C H 0.9817 0.9491 0.6938 0.083 Uiso 1 1 calc R . .
C30A C 0.85961(15) 0.30785(17) -0.11977(14) 0.0420(6) Uani 1 1 d . . .
H65A H 0.8668 0.2444 -0.1226 0.063 Uiso 1 1 calc R . .
H65B H 0.8397 0.3307 -0.1632 0.063 Uiso 1 1 calc R . .
H65C H 0.823 0.3206 -0.088 0.063 Uiso 1 1 calc R . .
C14A C 0.79218(15) 1.4937(2) 0.64711(15) 0.0526(8) Uani 1 1 d . . .
H67A H 0.7888 1.5576 0.6491 0.079 Uiso 1 1 calc R . .
H67B H 0.7812 1.4687 0.6893 0.079 Uiso 1 1 calc R . .
H67C H 0.7548 1.4717 0.6117 0.079 Uiso 1 1 calc R . .
C16A C 0.9998(2) 1.3389(2) 0.70808(17) 0.0603(8) Uani 1 1 d . . .
H68A H 1.0162 1.3089 0.7497 0.09 Uiso 1 1 calc R . .
H68B H 1.013 1.4011 0.7124 0.09 Uiso 1 1 calc R . .
H68C H 1.0259 1.313 0.6727 0.09 Uiso 1 1 calc R . .
N4B N 0.92888(13) 0.80177(17) 0.62699(13) 0.0533(7) Uani 0.672(14) 1 d P B 1
C26B C 0.8636(3) 0.8605(4) 0.6344(3) 0.0433(15) Uani 0.672(14) 1 d P B 1
H26A H 0.828 0.8608 0.5932 0.052 Uiso 0.672(14) 1 calc PR B 1
H26B H 0.8824 0.921 0.643 0.052 Uiso 0.672(14) 1 calc PR B 1
C27B C 0.8207(4) 0.8287(5) 0.6925(3) 0.081(3) Uani 0.672(14) 1 d P B 1
H27A H 0.777 0.8674 0.6971 0.122 Uiso 0.672(14) 1 calc PR B 1
H27B H 0.8558 0.8297 0.7334 0.122 Uiso 0.672(14) 1 calc PR B 1
H27C H 0.8021 0.7689 0.6838 0.122 Uiso 0.672(14) 1 calc PR B 1
N4C N 0.92888(13) 0.80177(17) 0.62699(13) 0.0533(7) Uani 0.328(14) 1 d P B 2
C26C C 0.8680(9) 0.8183(8) 0.6754(6) 0.060(5) Uani 0.328(14) 1 d P B 2
H26C H 0.8374 0.7653 0.6819 0.072 Uiso 0.328(14) 1 calc PR B 2
H26D H 0.8916 0.8402 0.7186 0.072 Uiso 0.328(14) 1 calc PR B 2
C27C C 0.8254(12) 0.8816(13) 0.6404(7) 0.086(5) Uani 0.328(14) 1 d P B 2
H27D H 0.7837 0.9005 0.6654 0.129 Uiso 0.328(14) 1 calc PR B 2
H27E H 0.8037 0.8578 0.5978 0.129 Uiso 0.328(14) 1 calc PR B 2
H27F H 0.8582 0.9318 0.6332 0.129 Uiso 0.328(14) 1 calc PR B 2
C7 C 0.97761(12) 0.21508(14) 0.09979(11) 0.0267(5) Uani 1 1 d . . .
C20A C 0.82664(12) 0.60236(16) 0.13449(12) 0.0316(5) Uani 1 1 d . . .
H08 H 0.8166 0.5634 0.1688 0.038 Uiso 1 1 calc R . .
C19A C 0.81202(13) 0.68729(16) 0.14311(12) 0.0337(5) Uani 1 1 d . . .
H44 H 0.8244 0.7263 0.1096 0.04 Uiso 1 1 calc R . .
C9A C 0.87353(15) 1.23786(19) 0.56586(14) 0.0441(6) Uani 1 1 d . . .
H52 H 0.8995 1.2059 0.6016 0.053 Uiso 1 1 calc R . .
C8A C 0.84916(16) 1.19537(18) 0.50626(15) 0.0452(7) Uani 1 1 d . . .
H09 H 0.8585 1.1345 0.5023 0.054 Uiso 1 1 calc R . .
C6A C 0.78767(14) 1.19930(17) 0.38784(13) 0.0376(6) Uani 1 1 d . . .
H6A H 0.7685 1.2369 0.3527 0.045 Uiso 1 1 calc R . .
C5A C 0.79058(15) 1.11558(18) 0.37420(14) 0.0414(6) Uani 1 1 d . . .
H5A H 0.8088 1.0772 0.4091 0.05 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl2 0.0616(5) 0.0567(5) 0.0498(5) -0.0085(3) -0.0135(4) 0.0054(3)
Cl1 0.0605(5) 0.0838(6) 0.0508(5) 0.0063(4) 0.0146(4) 0.0235(4)
N1 0.0226(8) 0.0264(9) 0.0222(10) 0.0007(7) 0.0071(7) -0.0003(7)
N2 0.0208(8) 0.0347(10) 0.0225(10) -0.0018(8) 0.0068(7) 0.0002(7)
N1A 0.0304(9) 0.0409(11) 0.0182(10) -0.0009(8) 0.0059(8) 0.0002(8)
C3 0.0205(9) 0.0356(12) 0.0263(12) -0.0009(9) 0.0042(8) 0.0003(8)
N2A 0.0333(10) 0.0413(11) 0.0214(10) -0.0022(8) 0.0072(8) -0.0043(8)
N4A 0.0360(10) 0.0383(11) 0.0253(11) -0.0036(8) 0.0086(8) -0.0038(8)
N3 0.0316(10) 0.0488(12) 0.0248(11) -0.0067(9) 0.0088(8) 0.0028(9)
C5 0.0223(10) 0.0323(12) 0.0272(12) 0.0009(9) 0.0061(9) 0.0016(8)
C1 0.0212(10) 0.0272(10) 0.0179(11) 0.0043(8) 0.0050(8) 0.0000(8)
N3A 0.0526(13) 0.0495(14) 0.0329(13) -0.0060(10) 0.0020(10) -0.0076(10)
C11 0.0256(10) 0.0375(13) 0.0312(13) -0.0011(10) 0.0069(9) 0.0063(9)
C10 0.0307(11) 0.0326(12) 0.0241(12) -0.0007(9) 0.0090(9) 0.0042(9)
C2 0.0237(10) 0.0377(12) 0.0222(12) -0.0015(9) 0.0030(8) -0.0015(9)
C24A 0.0242(10) 0.0376(13) 0.0244(12) -0.0038(9) 0.0017(9) -0.0004(9)
C12 0.0291(11) 0.0362(12) 0.0274(13) -0.0035(9) 0.0054(9) 0.0023(9)
C17 0.0216(10) 0.0434(13) 0.0282(13) -0.0059(10) 0.0030(9) 0.0009(9)
C20 0.0243(10) 0.0461(14) 0.0274(13) -0.0064(10) 0.0037(9) 0.0007(9)
C4 0.0234(9) 0.0283(11) 0.0244(12) 0.0017(8) 0.0078(8) 0.0001(8)
C17A 0.0286(11) 0.0405(13) 0.0255(13) -0.0019(10) 0.0046(9) 0.0000(9)
C21A 0.0228(10) 0.0427(13) 0.0265(13) 0.0023(10) 0.0025(9) 0.0002(9)
C9 0.0313(11) 0.0340(12) 0.0246(12) -0.0025(9) 0.0055(9) -0.0013(9)
C25A 0.0325(11) 0.0340(12) 0.0276(13) 0.0000(9) 0.0035(10) -0.0042(9)
C18 0.0211(10) 0.0416(13) 0.0286(13) -0.0046(10) 0.0023(9) -0.0004(9)
C8 0.0249(10) 0.0337(12) 0.0297(13) 0.0020(9) 0.0065(9) 0.0007(9)
C22A 0.0243(10) 0.0337(12) 0.0333(13) -0.0015(10) 0.0036(9) -0.0003(9)
C3A 0.0336(12) 0.0456(15) 0.0276(13) 0.0008(10) 0.0101(10) -0.0015(10)
C23A 0.0259(10) 0.0383(13) 0.0255(12) 0.0003(9) 0.0053(9) -0.0016(9)
C6 0.0238(10) 0.0293(11) 0.0310(13) 0.0024(9) 0.0094(9) 0.0032(8)
C1A 0.0292(15) 0.0460(19) 0.0205(17) 0 0.0065(13) 0
C7A 0.0275(11) 0.0538(16) 0.0326(14) 0.0035(11) 0.0038(10) -0.0067(10)
C12A 0.0327(12) 0.0499(15) 0.0345(15) -0.0018(11) 0.0106(10) 0.0010(10)
C18A 0.0374(17) 0.0368(18) 0.033(2) 0 0.0082(15) 0
C4A 0.047(2) 0.0348(19) 0.041(2) 0 0.0117(17) 0
C13 0.0307(12) 0.0511(15) 0.0325(14) -0.0084(11) 0.0120(10) 0.0024(10)
C21 0.0242(10) 0.0501(15) 0.0315(14) -0.0042(11) -0.0020(9) -0.0017(10)
C15 0.0405(13) 0.0414(14) 0.0288(13) -0.0065(10) 0.0106(10) 0.0008(10)
C27A 0.0366(12) 0.0440(14) 0.0251(13) -0.0037(10) 0.0098(10) -0.0067(10)
C22 0.0339(12) 0.0415(14) 0.0380(15) -0.0125(11) 0.0019(11) -0.0006(10)
C2A 0.0258(14) 0.0450(19) 0.0184(16) 0 0.0096(12) 0
C24 0.0246(11) 0.0481(15) 0.0483(17) -0.0157(12) 0.0061(11) -0.0027(10)
C29A 0.0339(12) 0.0387(13) 0.0361(14) -0.0047(10) 0.0076(10) 0.0000(10)
C10A 0.0352(12) 0.0495(15) 0.0337(15) -0.0079(11) 0.0106(11) -0.0101(11)
C19 0.0238(10) 0.0395(13) 0.0286(13) -0.0059(10) 0.0036(9) 0.0018(9)
C26A 0.0301(11) 0.0367(13) 0.0260(13) 0.0018(9) 0.0031(9) -0.0004(9)
C28A 0.0396(13) 0.0533(16) 0.0278(14) 0.0010(11) 0.0032(11) -0.0124(11)
C16 0.0486(15) 0.0598(18) 0.0313(15) 0.0010(12) 0.0088(12) -0.0083(13)
C11A 0.0347(12) 0.0547(16) 0.0347(15) -0.0024(12) 0.0105(11) -0.0025(11)
C14 0.0370(13) 0.0488(16) 0.0483(18) -0.0110(13) 0.0077(12) 0.0081(11)
C27 0.0393(14) 0.0563(17) 0.0453(17) -0.0138(13) -0.0045(12) -0.0050(12)
C13A 0.0367(13) 0.0502(16) 0.0384(15) -0.0091(12) 0.0067(11) -0.0062(11)
C23 0.0324(12) 0.0569(17) 0.0476(17) -0.0235(13) 0.0114(11) 0.0008(11)
C29 0.0477(15) 0.0455(15) 0.0363(16) 0.0020(12) 0.0003(12) -0.0038(12)
C15A 0.080(2) 0.0487(17) 0.0325(16) -0.0038(12) 0.0068(15) -0.0125(15)
C28 0.0589(18) 0.0479(17) 0.056(2) -0.0034(14) -0.0072(15) -0.0089(14)
C30A 0.0421(14) 0.0405(14) 0.0426(16) -0.0052(11) 0.0013(12) -0.0028(11)
C14A 0.0364(14) 0.077(2) 0.0447(18) -0.0186(15) 0.0061(12) -0.0076(13)
C16A 0.075(2) 0.060(2) 0.0441(19) 0.0032(14) -0.0003(16) 0.0103(16)
N4B 0.0404(12) 0.0626(16) 0.0572(16) -0.0328(13) 0.0064(11) -0.0041(11)
C26B 0.034(3) 0.052(3) 0.042(3) -0.018(2) -0.002(2) 0.007(2)
C27B 0.052(4) 0.155(7) 0.038(3) -0.031(4) 0.015(3) 0.013(3)
N4C 0.0404(12) 0.0626(16) 0.0572(16) -0.0328(13) 0.0064(11) -0.0041(11)
C26C 0.081(10) 0.062(7) 0.037(7) -0.010(5) 0.007(6) -0.020(6)
C27C 0.071(10) 0.124(13) 0.063(10) -0.027(8) 0.007(8) -0.006(9)
C7 0.0273(10) 0.0281(11) 0.0257(12) -0.0006(8) 0.0080(9) 0.0012(8)
C20A 0.0255(10) 0.0422(13) 0.0277(13) 0.0027(10) 0.0049(9) -0.0013(9)
C19A 0.0326(11) 0.0411(13) 0.0280(13) 0.0028(10) 0.0060(10) -0.0016(10)
C9A 0.0414(14) 0.0496(16) 0.0415(16) -0.0031(12) 0.0052(12) -0.0077(12)
C8A 0.0481(15) 0.0397(14) 0.0499(18) -0.0058(12) 0.0149(13) -0.0064(11)
C6A 0.0348(12) 0.0430(14) 0.0365(15) 0.0060(11) 0.0107(11) 0.0018(10)
C5A 0.0400(13) 0.0466(15) 0.0389(16) 0.0011(12) 0.0096(11) -0.0070(11)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 C29 1.760(3) . ?
Cl1 C29 1.777(3) . ?
N1 C1 1.333(3) . ?
N1 C4 1.352(3) . ?
N2 C1 1.326(3) . ?
N2 C2 1.366(3) . ?
N1A C1A 1.334(2) . ?
N1A C17A 1.353(3) . ?
C3 C4 1.401(3) . ?
C3 C2 1.402(3) . ?
C3 H6 0.95 . ?
N2A C2A 1.332(2) . ?
N2A C3A 1.337(3) . ?
N4A C24A 1.372(3) . ?
N4A C29A 1.457(3) . ?
N4A C27A 1.472(3) . ?
N3 C10 1.379(3) . ?
N3 C13 1.462(3) . ?
N3 C15 1.465(3) . ?
C5 C6 1.348(3) . ?
C5 C4 1.462(3) . ?
C5 H10 0.95 . ?
C1 C1 1.502(4) 2_655 ?
N3A C10A 1.382(3) . ?
N3A C13A 1.460(4) . ?
N3A C15A 1.485(4) . ?
C11 C12 1.383(3) . ?
C11 C10 1.409(3) . ?
C11 H13 0.95 . ?
C10 C9 1.415(3) . ?
C2 C17 1.459(3) . ?
C24A C23A 1.413(3) . ?
C24A C25A 1.415(3) . ?
C12 C7 1.413(3) . ?
C12 H17 0.95 . ?
C17 C18 1.345(3) . ?
C17 H18 0.95 . ?
C20 C21 1.383(3) . ?
C20 C19 1.395(3) . ?
C20 H19 0.95 . ?
C17A C18A 1.401(3) . ?
C17A C19A 1.458(3) . ?
C21A C26A 1.393(3) . ?
C21A C22A 1.408(3) . ?
C21A C20A 1.455(3) . ?
C9 C8 1.387(3) . ?
C9 H23 0.95 . ?
C25A C26A 1.389(3) . ?
C25A H25 0.95 . ?
C18 C19 1.456(3) . ?
C18 H27 0.95 . ?
C8 C7 1.396(3) . ?
C8 H28 0.95 . ?
C22A C23A 1.377(3) . ?
C22A H29 0.95 . ?
C3A C4A 1.402(3) . ?
C3A C5A 1.477(4) . ?
C23A H31 0.95 . ?
C6 C7 1.455(3) . ?
C6 H33 0.95 . ?
C1A N1A 1.334(2) 2_655 ?
C1A C2A 1.495(5) . ?
C7A C12A 1.382(4) . ?
C7A C8A 1.409(4) . ?
C7A C6A 1.475(4) . ?
C12A C11A 1.376(4) . ?
C12A H36 0.95 . ?
C18A C17A 1.401(3) 2_655 ?
C18A H37 0.95 . ?
C4A C3A 1.402(3) 2_655 ?
C4A H38 0.95 . ?
C13 C14 1.518(4) . ?
C13 H39A 0.99 . ?
C13 H39B 0.99 . ?
C21 C22 1.415(3) . ?
C21 H40 0.95 . ?
C15 C16 1.526(4) . ?
C15 H41A 0.99 . ?
C15 H41B 0.99 . ?
C27A C28A 1.525(4) . ?
C27A H42A 0.99 . ?
C27A H42B 0.99 . ?
C22 N4B 1.380(3) . ?
C22 C23 1.414(3) . ?
C2A N2A 1.332(2) 2_655 ?
C24 C23 1.393(4) . ?
C24 C19 1.394(3) . ?
C24 H46 0.95 . ?
C29A C30A 1.538(3) . ?
C29A H47A 0.99 . ?
C29A H47B 0.99 . ?
C10A C9A 1.398(4) . ?
C10A C11A 1.426(4) . ?
C26A H50 0.95 . ?
C28A H51A 0.98 . ?
C28A H51B 0.98 . ?
C28A H51C 0.98 . ?
C16 H53A 0.98 . ?
C16 H53B 0.98 . ?
C16 H53C 0.98 . ?
C11A H54 0.95 . ?
C14 H56A 0.98 . ?
C14 H56B 0.98 . ?
C14 H56C 0.98 . ?
C27 N4B 1.469(3) . ?
C27 C28 1.512(4) . ?
C27 H57A 0.99 . ?
C27 H57B 0.99 . ?
C13A C14A 1.516(4) . ?
C13A H58A 0.99 . ?
C13A H58B 0.99 . ?
C23 H61 0.95 . ?
C29 H62A 0.99 . ?
C29 H62B 0.99 . ?
C15A C16A 1.497(5) . ?
C15A H63A 0.99 . ?
C15A H63B 0.99 . ?
C28 H64A 0.98 . ?
C28 H64B 0.98 . ?
C28 H64C 0.98 . ?
C30A H65A 0.98 . ?
C30A H65B 0.98 . ?
C30A H65C 0.98 . ?
C14A H67A 0.98 . ?
C14A H67B 0.98 . ?
C14A H67C 0.98 . ?
C16A H68A 0.98 . ?
C16A H68B 0.98 . ?
C16A H68C 0.98 . ?
N4B C26B 1.476(6) . ?
C26B C27B 1.550(11) . ?
C26B H26A 0.99 . ?
C26B H26B 0.99 . ?
C27B H27A 0.98 . ?
C27B H27B 0.98 . ?
C27B H27C 0.98 . ?
C26C C27C 1.37(3) . ?
C26C H26C 0.99 . ?
C26C H26D 0.99 . ?
C27C H27D 0.98 . ?
C27C H27E 0.98 . ?
C27C H27F 0.98 . ?
C20A C19A 1.338(3) . ?
C20A H08 0.95 . ?
C19A H44 0.95 . ?
C9A C8A 1.403(4) . ?
C9A H52 0.95 . ?
C8A H09 0.95 . ?
C6A C5A 1.311(4) . ?
C6A H6A 0.95 . ?
C5A H5A 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C4 115.60(18) . . ?
C1 N2 C2 116.37(17) . . ?
C1A N1A C17A 116.7(2) . . ?
C4 C3 C2 119.19(19) . . ?
C4 C3 H6 120.4 . . ?
C2 C3 H6 120.4 . . ?
C2A N2A C3A 116.2(2) . . ?
C24A N4A C29A 120.7(2) . . ?
C24A N4A C27A 120.7(2) . . ?
C29A N4A C27A 118.5(2) . . ?
C10 N3 C13 120.9(2) . . ?
C10 N3 C15 122.34(19) . . ?
C13 N3 C15 116.71(18) . . ?
C6 C5 C4 123.07(19) . . ?
C6 C5 H10 118.5 . . ?
C4 C5 H10 118.5 . . ?
N2 C1 N1 128.81(18) . . ?
N2 C1 C1 115.57(18) . 2_655 ?
N1 C1 C1 115.61(19) . 2_655 ?
C10A N3A C13A 120.9(2) . . ?
C10A N3A C15A 122.8(2) . . ?
C13A N3A C15A 115.8(2) . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 H13 119.1 . . ?
C10 C11 H13 119.1 . . ?
N3 C10 C11 122.1(2) . . ?
N3 C10 C9 121.0(2) . . ?
C11 C10 C9 116.84(19) . . ?
N2 C2 C3 119.3(2) . . ?
N2 C2 C17 117.61(19) . . ?
C3 C2 C17 123.03(19) . . ?
N4A C24A C23A 121.8(2) . . ?
N4A C24A C25A 121.5(2) . . ?
C23A C24A C25A 116.7(2) . . ?
C11 C12 C7 121.5(2) . . ?
C11 C12 H17 119.2 . . ?
C7 C12 H17 119.2 . . ?
C18 C17 C2 122.3(2) . . ?
C18 C17 H18 118.8 . . ?
C2 C17 H18 118.8 . . ?
C21 C20 C19 122.6(2) . . ?
C21 C20 H19 118.7 . . ?
C19 C20 H19 118.7 . . ?
N1 C4 C3 120.59(19) . . ?
N1 C4 C5 117.64(19) . . ?
C3 C4 C5 121.74(19) . . ?
N1A C17A C18A 120.1(2) . . ?
N1A C17A C19A 114.2(2) . . ?
C18A C17A C19A 125.7(2) . . ?
C26A C21A C22A 117.2(2) . . ?
C26A C21A C20A 119.5(2) . . ?
C22A C21A C20A 123.3(2) . . ?
C8 C9 C10 120.6(2) . . ?
C8 C9 H23 119.7 . . ?
C10 C9 H23 119.7 . . ?
C26A C25A C24A 121.0(2) . . ?
C26A C25A H25 119.5 . . ?
C24A C25A H25 119.5 . . ?
C17 C18 C19 128.6(2) . . ?
C17 C18 H27 115.7 . . ?
C19 C18 H27 115.7 . . ?
C9 C8 C7 122.8(2) . . ?
C9 C8 H28 118.6 . . ?
C7 C8 H28 118.6 . . ?
C23A C22A C21A 121.6(2) . . ?
C23A C22A H29 119.2 . . ?
C21A C22A H29 119.2 . . ?
N2A C3A C4A 120.3(2) . . ?
N2A C3A C5A 114.4(2) . . ?
C4A C3A C5A 125.3(2) . . ?
C22A C23A C24A 121.6(2) . . ?
C22A C23A H31 119.2 . . ?
C24A C23A H31 119.2 . . ?
C5 C6 C7 128.2(2) . . ?
C5 C6 H33 115.9 . . ?
C7 C6 H33 115.9 . . ?
N1A C1A N1A 127.4(3) 2_655 . ?
N1A C1A C2A 116.29(16) 2_655 . ?
N1A C1A C2A 116.29(16) . . ?
C12A C7A C8A 118.2(2) . . ?
C12A C7A C6A 118.8(2) . . ?
C8A C7A C6A 122.9(2) . . ?
C11A C12A C7A 121.2(3) . . ?
C11A C12A H36 119.4 . . ?
C7A C12A H36 119.4 . . ?
C17A C18A C17A 118.9(3) 2_655 . ?
C17A C18A H37 120.6 2_655 . ?
C17A C18A H37 120.6 . . ?
C3A C4A C3A 118.7(3) . 2_655 ?
C3A C4A H38 120.6 . . ?
C3A C4A H38 120.6 2_655 . ?
N3 C13 C14 113.0(2) . . ?
N3 C13 H39A 109 . . ?
C14 C13 H39A 109 . . ?
N3 C13 H39B 109 . . ?
C14 C13 H39B 109 . . ?
H39A C13 H39B 107.8 . . ?
C20 C21 C22 121.0(2) . . ?
C20 C21 H40 119.5 . . ?
C22 C21 H40 119.5 . . ?
N3 C15 C16 113.0(2) . . ?
N3 C15 H41A 109 . . ?
C16 C15 H41A 109 . . ?
N3 C15 H41B 109 . . ?
C16 C15 H41B 109 . . ?
H41A C15 H41B 107.8 . . ?
N4A C27A C28A 113.9(2) . . ?
N4A C27A H42A 108.8 . . ?
C28A C27A H42A 108.8 . . ?
N4A C27A H42B 108.8 . . ?
C28A C27A H42B 108.8 . . ?
H42A C27A H42B 107.7 . . ?
N4B C22 C23 121.1(2) . . ?
N4B C22 C21 122.3(2) . . ?
C23 C22 C21 116.6(2) . . ?
N2A C2A N2A 128.2(3) . 2_655 ?
N2A C2A C1A 115.88(16) . . ?
N2A C2A C1A 115.88(16) 2_655 . ?
C23 C24 C19 122.2(2) . . ?
C23 C24 H46 118.9 . . ?
C19 C24 H46 118.9 . . ?
N4A C29A C30A 114.2(2) . . ?
N4A C29A H47A 108.7 . . ?
C30A C29A H47A 108.7 . . ?
N4A C29A H47B 108.7 . . ?
C30A C29A H47B 108.7 . . ?
H47A C29A H47B 107.6 . . ?
N3A C10A C9A 122.4(3) . . ?
N3A C10A C11A 119.8(2) . . ?
C9A C10A C11A 117.8(2) . . ?
C24 C19 C20 116.6(2) . . ?
C24 C19 C18 118.7(2) . . ?
C20 C19 C18 124.6(2) . . ?
C25A C26A C21A 121.9(2) . . ?
C25A C26A H50 119 . . ?
C21A C26A H50 119 . . ?
C27A C28A H51A 109.5 . . ?
C27A C28A H51B 109.5 . . ?
H51A C28A H51B 109.5 . . ?
C27A C28A H51C 109.5 . . ?
H51A C28A H51C 109.5 . . ?
H51B C28A H51C 109.5 . . ?
C15 C16 H53A 109.5 . . ?
C15 C16 H53B 109.5 . . ?
H53A C16 H53B 109.5 . . ?
C15 C16 H53C 109.5 . . ?
H53A C16 H53C 109.5 . . ?
H53B C16 H53C 109.5 . . ?
C12A C11A C10A 121.4(3) . . ?
C12A C11A H54 119.3 . . ?
C10A C11A H54 119.3 . . ?
C13 C14 H56A 109.5 . . ?
C13 C14 H56B 109.5 . . ?
H56A C14 H56B 109.5 . . ?
C13 C14 H56C 109.5 . . ?
H56A C14 H56C 109.5 . . ?
H56B C14 H56C 109.5 . . ?
N4B C27 C28 115.7(2) . . ?
N4B C27 H57A 108.4 . . ?
C28 C27 H57A 108.4 . . ?
N4B C27 H57B 108.4 . . ?
C28 C27 H57B 108.4 . . ?
H57A C27 H57B 107.4 . . ?
N3A C13A C14A 114.6(2) . . ?
N3A C13A H58A 108.6 . . ?
C14A C13A H58A 108.6 . . ?
N3A C13A H58B 108.6 . . ?
C14A C13A H58B 108.6 . . ?
H58A C13A H58B 107.6 . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H61 119.5 . . ?
C22 C23 H61 119.5 . . ?
Cl2 C29 Cl1 111.31(15) . . ?
Cl2 C29 H62A 109.4 . . ?
Cl1 C29 H62A 109.4 . . ?
Cl2 C29 H62B 109.4 . . ?
Cl1 C29 H62B 109.4 . . ?
H62A C29 H62B 108 . . ?
N3A C15A C16A 113.5(3) . . ?
N3A C15A H63A 108.9 . . ?
C16A C15A H63A 108.9 . . ?
N3A C15A H63B 108.9 . . ?
C16A C15A H63B 108.9 . . ?
H63A C15A H63B 107.7 . . ?
C27 C28 H64A 109.5 . . ?
C27 C28 H64B 109.5 . . ?
H64A C28 H64B 109.5 . . ?
C27 C28 H64C 109.5 . . ?
H64A C28 H64C 109.5 . . ?
H64B C28 H64C 109.5 . . ?
C29A C30A H65A 109.5 . . ?
C29A C30A H65B 109.5 . . ?
H65A C30A H65B 109.5 . . ?
C29A C30A H65C 109.5 . . ?
H65A C30A H65C 109.5 . . ?
H65B C30A H65C 109.5 . . ?
C13A C14A H67A 109.5 . . ?
C13A C14A H67B 109.5 . . ?
H67A C14A H67B 109.5 . . ?
C13A C14A H67C 109.5 . . ?
H67A C14A H67C 109.5 . . ?
H67B C14A H67C 109.5 . . ?
C15A C16A H68A 109.5 . . ?
C15A C16A H68B 109.5 . . ?
H68A C16A H68B 109.5 . . ?
C15A C16A H68C 109.5 . . ?
H68A C16A H68C 109.5 . . ?
H68B C16A H68C 109.5 . . ?
C22 N4B C27 119.1(2) . . ?
C22 N4B C26B 115.9(3) . . ?
C27 N4B C26B 116.8(3) . . ?
N4B C26B C27B 109.6(5) . . ?
N4B C26B H26A 109.8 . . ?
C27B C26B H26A 109.8 . . ?
N4B C26B H26B 109.8 . . ?
C27B C26B H26B 109.8 . . ?
H26A C26B H26B 108.2 . . ?
C26B C27B H27A 109.5 . . ?
C26B C27B H27B 109.5 . . ?
H27A C27B H27B 109.5 . . ?
C26B C27B H27C 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C27C C26C H26C 111.9 . . ?
C27C C26C H26D 111.9 . . ?
H26C C26C H26D 109.6 . . ?
C26C C27C H27D 109.5 . . ?
C26C C27C H27E 109.5 . . ?
H27D C27C H27E 109.5 . . ?
C26C C27C H27F 109.5 . . ?
H27D C27C H27F 109.5 . . ?
H27E C27C H27F 109.5 . . ?
C8 C7 C12 116.4(2) . . ?
C8 C7 C6 119.89(19) . . ?
C12 C7 C6 123.7(2) . . ?
C19A C20A C21A 125.6(2) . . ?
C19A C20A H08 117.2 . . ?
C21A C20A H08 117.2 . . ?
C20A C19A C17A 126.2(2) . . ?
C20A C19A H44 116.9 . . ?
C17A C19A H44 116.9 . . ?
C10A C9A C8A 119.9(3) . . ?
C10A C9A H52 120 . . ?
C8A C9A H52 120 . . ?
C9A C8A C7A 121.5(3) . . ?
C9A C8A H09 119.3 . . ?
C7A C8A H09 119.3 . . ?
C5A C6A C7A 126.6(3) . . ?
C5A C6A H6A 116.7 . . ?
C7A C6A H6A 116.7 . . ?
C6A C5A C3A 125.2(3) . . ?
C6A C5A H5A 117.4 . . ?
C3A C5A H5A 117.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 C1 N1 -1.8(3) . . . . ?
C2 N2 C1 C1 179.40(17) . . . 2_655 ?
C4 N1 C1 N2 3.0(3) . . . . ?
C4 N1 C1 C1 -178.14(16) . . . 2_655 ?
C13 N3 C10 C11 -2.0(3) . . . . ?
C15 N3 C10 C11 174.7(2) . . . . ?
C13 N3 C10 C9 176.5(2) . . . . ?
C15 N3 C10 C9 -6.8(3) . . . . ?
C12 C11 C10 N3 178.1(2) . . . . ?
C12 C11 C10 C9 -0.4(3) . . . . ?
C1 N2 C2 C3 -1.5(3) . . . . ?
C1 N2 C2 C17 176.6(2) . . . . ?
C4 C3 C2 N2 3.2(3) . . . . ?
C4 C3 C2 C17 -174.8(2) . . . . ?
C29A N4A C24A C23A 178.3(2) . . . . ?
C27A N4A C24A C23A -2.5(3) . . . . ?
C29A N4A C24A C25A -0.7(3) . . . . ?
C27A N4A C24A C25A 178.4(2) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
N2 C2 C17 C18 1.9(4) . . . . ?
C3 C2 C17 C18 179.9(2) . . . . ?
C1 N1 C4 C3 -1.0(3) . . . . ?
C1 N1 C4 C5 -179.23(18) . . . . ?
C2 C3 C4 N1 -1.9(3) . . . . ?
C2 C3 C4 C5 176.3(2) . . . . ?
C6 C5 C4 N1 4.2(3) . . . . ?
C6 C5 C4 C3 -174.0(2) . . . . ?
C1A N1A C17A C18A 4.7(3) . . . . ?
C1A N1A C17A C19A -176.51(17) . . . . ?
N3 C10 C9 C8 -178.0(2) . . . . ?
C11 C10 C9 C8 0.6(3) . . . . ?
N4A C24A C25A C26A 178.6(2) . . . . ?
C23A C24A C25A C26A -0.6(3) . . . . ?
C2 C17 C18 C19 -176.1(2) . . . . ?
C10 C9 C8 C7 -0.1(3) . . . . ?
C26A C21A C22A C23A 1.5(3) . . . . ?
C20A C21A C22A C23A -176.9(2) . . . . ?
C2A N2A C3A C4A 2.0(3) . . . . ?
C2A N2A C3A C5A -176.71(17) . . . . ?
C21A C22A C23A C24A -0.3(3) . . . . ?
N4A C24A C23A C22A -179.3(2) . . . . ?
C25A C24A C23A C22A -0.2(3) . . . . ?
C4 C5 C6 C7 175.7(2) . . . . ?
C17A N1A C1A N1A -2.40(13) . . . 2_655 ?
C17A N1A C1A C2A 177.60(13) . . . . ?
C8A C7A C12A C11A -1.4(4) . . . . ?
C6A C7A C12A C11A -178.5(2) . . . . ?
N1A C17A C18A C17A -2.45(14) . . . 2_655 ?
C19A C17A C18A C17A 178.9(3) . . . 2_655 ?
N2A C3A C4A C3A -1.08(15) . . . 2_655 ?
C5A C3A C4A C3A 177.5(3) . . . 2_655 ?
C10 N3 C13 C14 82.9(3) . . . . ?
C15 N3 C13 C14 -94.0(3) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C10 N3 C15 C16 87.5(3) . . . . ?
C13 N3 C15 C16 -95.6(3) . . . . ?
C24A N4A C27A C28A -76.2(3) . . . . ?
C29A N4A C27A C28A 103.0(2) . . . . ?
C20 C21 C22 N4B -178.4(3) . . . . ?
C20 C21 C22 C23 1.4(4) . . . . ?
C3A N2A C2A N2A -1.04(14) . . . 2_655 ?
C3A N2A C2A C1A 178.96(14) . . . . ?
N1A C1A C2A N2A 36.13(13) 2_655 . . . ?
N1A C1A C2A N2A -143.87(13) . . . . ?
N1A C1A C2A N2A -143.87(13) 2_655 . . 2_655 ?
N1A C1A C2A N2A 36.13(13) . . . 2_655 ?
C24A N4A C29A C30A 80.4(3) . . . . ?
C27A N4A C29A C30A -98.8(3) . . . . ?
C13A N3A C10A C9A 176.8(2) . . . . ?
C15A N3A C10A C9A -11.7(4) . . . . ?
C13A N3A C10A C11A -0.6(4) . . . . ?
C15A N3A C10A C11A 170.8(2) . . . . ?
C23 C24 C19 C20 0.0(4) . . . . ?
C23 C24 C19 C18 -178.2(3) . . . . ?
C21 C20 C19 C24 -1.1(4) . . . . ?
C21 C20 C19 C18 177.0(2) . . . . ?
C17 C18 C19 C24 -172.3(3) . . . . ?
C17 C18 C19 C20 9.7(4) . . . . ?
C24A C25A C26A C21A 1.9(3) . . . . ?
C22A C21A C26A C25A -2.3(3) . . . . ?
C20A C21A C26A C25A 176.2(2) . . . . ?
C7A C12A C11A C10A 1.6(4) . . . . ?
N3A C10A C11A C12A 176.9(2) . . . . ?
C9A C10A C11A C12A -0.7(4) . . . . ?
C10A N3A C13A C14A 79.7(3) . . . . ?
C15A N3A C13A C14A -92.3(3) . . . . ?
C19 C24 C23 C22 1.7(5) . . . . ?
N4B C22 C23 C24 177.4(3) . . . . ?
C21 C22 C23 C24 -2.4(4) . . . . ?
C10A N3A C15A C16A 107.4(3) . . . . ?
C13A N3A C15A C16A -80.7(3) . . . . ?
C23 C22 N4B C27 -173.6(3) . . . . ?
C21 C22 N4B C27 6.1(4) . . . . ?
C23 C22 N4B C26B -26.1(5) . . . . ?
C21 C22 N4B C26B 153.7(4) . . . . ?
C28 C27 N4B C22 -172.6(3) . . . . ?
C28 C27 N4B C26B 40.1(5) . . . . ?
C22 N4B C26B C27B 98.7(4) . . . . ?
C27 N4B C26B C27B -113.0(4) . . . . ?
C9 C8 C7 C12 -0.6(3) . . . . ?
C9 C8 C7 C6 178.0(2) . . . . ?
C11 C12 C7 C8 0.8(3) . . . . ?
C11 C12 C7 C6 -177.7(2) . . . . ?
C5 C6 C7 C8 -179.1(2) . . . . ?
C5 C6 C7 C12 -0.7(4) . . . . ?
C26A C21A C20A C19A -172.0(2) . . . . ?
C22A C21A C20A C19A 6.3(4) . . . . ?
C21A C20A C19A C17A 177.1(2) . . . . ?
N1A C17A C19A C20A 174.8(2) . . . . ?
C18A C17A C19A C20A -6.5(4) . . . . ?
N3A C10A C9A C8A -177.9(2) . . . . ?
C11A C10A C9A C8A -0.4(4) . . . . ?
C10A C9A C8A C7A 0.6(4) . . . . ?
C12A C7A C8A C9A 0.3(4) . . . . ?
C6A C7A C8A C9A 177.3(2) . . . . ?
C12A C7A C6A C5A -175.0(2) . . . . ?
C8A C7A C6A C5A 8.0(4) . . . . ?
C7A C6A C5A C3A -178.9(2) . . . . ?
N2A C3A C5A C6A -171.9(2) . . . . ?
C4A C3A C5A C6A 9.4(4) . . . . ?