# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1046009'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;



_chemical_name_systematic        ?
_chemical_name_common            1
_chemical_formula_moiety         'C26 H20 Cl8 Hg4 N6'
_chemical_formula_sum            'C26 H20 Cl8 Hg4 N6'
_chemical_formula_weight         1502.44

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6970(3)
_cell_length_b                   15.9190(5)
_cell_length_c                   16.0270(7)
_cell_angle_alpha                104.8910(10)
_cell_angle_beta                 101.344(2)
_cell_angle_gamma                99.190(4)
_cell_volume                     1814.35(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    443
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    2.75
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1348
_exptl_special_details           
;
 120 seconds exposure, 1 degree steps, DX=31.5mm
;

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

_exptl_absorpt_coefficient_mu    17.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_absorpt_correction_T_min  0.0773
_exptl_absorpt_correction_T_max  0.2737

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.1547
_diffrn_reflns_av_unetI/netI     0.1717
_diffrn_reflns_number            12858
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.901
_reflns_number_total             8150
_reflns_number_gt                4352
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       KappaCCD
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1081P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_number_reflns         8150
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2325
_refine_ls_wR_factor_gt          0.1929
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.695
_refine_diff_density_min         -3.586
_refine_diff_density_rms         0.366

#----------------------------------------------------------------------------#
#                   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'
Hg Hg -2.3894 9.2266 '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
C1 C 0.406(2) 0.8566(13) 0.8490(13) 0.054(5) Uani 1 1 d . . .
H1 H 0.3003 0.8193 0.8096 0.065 Uiso 1 1 calc R . .
C2 C 0.499(3) 0.8295(15) 0.9205(14) 0.069(6) Uani 1 1 d . . .
H2 H 0.4576 0.773 0.9248 0.083 Uiso 1 1 calc R . .
C3 C 0.644(3) 0.8842(17) 0.9809(15) 0.076(7) Uani 1 1 d . . .
H3 H 0.6979 0.8694 1.0307 0.091 Uiso 1 1 calc R . .
C4 C 0.711(2) 0.9652(12) 0.9665(14) 0.055(5) Uani 1 1 d . . .
H4 H 0.8167 1.0029 1.0056 0.066 Uiso 1 1 calc R . .
C5 C 0.626(2) 0.9903(11) 0.8968(11) 0.043(4) Uani 1 1 d . . .
C6 C 0.696(2) 1.0700(11) 0.8804(13) 0.048(4) Uani 1 1 d . . .
H6 H 0.8026 1.1074 0.9189 0.058 Uiso 1 1 calc R . .
C7 C 0.279(3) 0.9173(13) 0.5228(13) 0.064(6) Uani 1 1 d . . .
H7 H 0.3031 0.8654 0.5344 0.077 Uiso 1 1 calc R . .
C8 C 0.248(3) 0.9206(12) 0.4337(12) 0.056(5) Uani 1 1 d . . .
H8 H 0.2474 0.8711 0.3876 0.067 Uiso 1 1 calc R . .
C9 C 0.218(2) 0.9977(12) 0.4163(12) 0.054(5) Uani 1 1 d . . .
H9 H 0.1984 1.0017 0.3584 0.065 Uiso 1 1 calc R . .
C10 C 0.218(3) 1.0695(14) 0.4867(13) 0.063(6) Uani 1 1 d . . .
H10 H 0.1954 1.122 0.476 0.075 Uiso 1 1 calc R . .
C11 C 0.251(2) 1.0636(11) 0.5759(11) 0.045(4) Uani 1 1 d . . .
C12 C 0.264(2) 1.1406(12) 0.6508(11) 0.051(5) Uani 1 1 d . . .
H12 H 0.2433 1.1942 0.6425 0.061 Uiso 1 1 calc R . .
C13 C 0.477(2) 1.2443(11) 0.8431(12) 0.048(4) Uani 1 1 d . . .
C14 C 0.648(2) 1.2355(11) 0.8094(11) 0.048(4) Uani 1 1 d . . .
C15 C 0.508(2) 1.3092(11) 0.9278(11) 0.048(4) Uani 1 1 d . . .
C16 C 0.363(4) 1.3346(15) 0.9625(15) 0.080(7) Uani 1 1 d . . .
H16 H 0.2455 1.309 0.928 0.096 Uiso 1 1 calc R . .
C17 C 0.388(4) 1.3973(17) 1.0478(18) 0.095(8) Uani 1 1 d . . .
H17 H 0.2896 1.4153 1.0668 0.114 Uiso 1 1 calc R . .
C18 C 0.554(3) 1.4287(15) 1.0986(15) 0.087(8) Uani 1 1 d . . .
H18 H 0.5712 1.4674 1.1554 0.104 Uiso 1 1 calc R . .
C19 C 0.700(4) 1.4077(16) 1.0726(16) 0.089(8) Uani 1 1 d . . .
H19 H 0.8156 1.4328 1.1102 0.106 Uiso 1 1 calc R . .
C20 C 0.678(3) 1.3468(13) 0.9869(12) 0.064(6) Uani 1 1 d . . .
H20 H 0.7808 1.3317 0.9699 0.077 Uiso 1 1 calc R . .
C21 C 0.741(3) 1.3106(14) 0.7868(15) 0.065(6) Uani 1 1 d . . .
C22 C 0.651(3) 1.3816(13) 0.7789(12) 0.061(5) Uani 1 1 d . . .
H22 H 0.5343 1.3789 0.7869 0.074 Uiso 1 1 calc R . .
C23 C 0.740(4) 1.4547(14) 0.7591(13) 0.072(6) Uani 1 1 d . . .
H23 H 0.6803 1.4993 0.75 0.086 Uiso 1 1 calc R . .
C24 C 0.911(4) 1.4595(17) 0.7534(13) 0.089(9) Uani 1 1 d . . .
H24 H 0.9715 1.5105 0.7442 0.107 Uiso 1 1 calc R . .
C25 C 1.009(3) 1.3903(17) 0.7605(13) 0.081(8) Uani 1 1 d . . .
H25 H 1.1282 1.3964 0.7546 0.097 Uiso 1 1 calc R . .
C26 C 0.923(3) 1.3151(18) 0.7764(12) 0.079(7) Uani 1 1 d . . .
H26 H 0.9809 1.2688 0.7803 0.094 Uiso 1 1 calc R . .
N1 N 0.4693(16) 0.9345(9) 0.8384(9) 0.038(3) Uani 1 1 d . . .
N2 N 0.6182(17) 1.0926(9) 0.8149(10) 0.048(3) Uani 1 1 d . . .
N3 N 0.2760(18) 0.9856(9) 0.5905(9) 0.044(3) Uani 1 1 d . . .
N4 N 0.3057(18) 1.1317(10) 0.7270(9) 0.051(4) Uani 1 1 d . . .
N5 N 0.315(2) 1.1998(10) 0.8021(10) 0.059(4) Uani 1 1 d . . .
N6 N 0.7086(18) 1.1663(10) 0.7975(11) 0.050(4) Uani 1 1 d . . .
Hg1 Hg 0.31403(10) 0.97794(5) 0.73156(4) 0.0523(3) Uani 1 1 d . . .
Hg2 Hg -0.13033(11) 0.82359(6) 0.76347(6) 0.0694(3) Uani 1 1 d . . .
Hg3 Hg -0.02474(9) 0.63150(5) 0.52500(6) 0.0575(3) Uani 1 1 d . . .
Hg4 Hg 0.48215(10) 0.64272(6) 0.53740(6) 0.0621(3) Uani 1 1 d . . .
Cl1 Cl 0.0411(6) 0.9964(3) 0.8074(3) 0.0608(12) Uani 1 1 d . . .
Cl2 Cl 0.0789(6) 0.8041(3) 0.6476(3) 0.0585(12) Uani 1 1 d . . .
Cl3 Cl -0.4048(6) 0.8246(4) 0.6630(4) 0.0666(13) Uani 1 1 d . . .
Cl4 Cl -0.0213(9) 0.7743(5) 0.8847(5) 0.097(2) Uani 1 1 d . . .
Cl5 Cl -0.2466(7) 0.6640(3) 0.4248(4) 0.0630(13) Uani 1 1 d . . .
Cl6 Cl 0.2784(6) 0.6923(3) 0.4480(3) 0.0559(11) Uani 1 1 d . . .
Cl7 Cl 0.6787(7) 0.5793(5) 0.6152(5) 0.092(2) Uani 1 1 d . . .
Cl8 Cl 0.1715(7) 0.5701(4) 0.6099(4) 0.0675(14) Uani 1 1 d . . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.32(2) . ?
C1 C2 1.43(2) . ?
C1 H1 0.93 . ?
C2 C3 1.33(3) . ?
C2 H2 0.93 . ?
C3 C4 1.40(3) . ?
C3 H3 0.93 . ?
C4 C5 1.36(2) . ?
C4 H4 0.93 . ?
C5 N1 1.38(2) . ?
C5 C6 1.41(2) . ?
C6 N2 1.27(2) . ?
C6 H6 0.93 . ?
C7 N3 1.33(2) . ?
C7 C8 1.42(3) . ?
C7 H7 0.93 . ?
C8 C9 1.37(3) . ?
C8 H8 0.93 . ?
C9 C10 1.39(3) . ?
C9 H9 0.93 . ?
C10 C11 1.43(2) . ?
C10 H10 0.93 . ?
C11 N3 1.36(2) . ?
C11 C12 1.45(3) . ?
C12 N4 1.25(2) . ?
C12 H12 0.93 . ?
C13 N5 1.29(2) . ?
C13 C15 1.43(2) . ?
C13 C14 1.53(3) . ?
C14 N6 1.25(2) . ?
C14 C21 1.46(2) . ?
C15 C20 1.39(3) . ?
C15 C16 1.41(3) . ?
C16 C17 1.43(3) . ?
C16 H16 0.93 . ?
C17 C18 1.32(3) . ?
C17 H17 0.93 . ?
C18 C19 1.33(3) . ?
C18 H18 0.93 . ?
C19 C20 1.42(3) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C21 C22 1.43(3) . ?
C21 C26 1.44(3) . ?
C22 C23 1.39(3) . ?
C22 H22 0.93 . ?
C23 C24 1.33(4) . ?
C23 H23 0.93 . ?
C24 C25 1.45(4) . ?
C24 H24 0.93 . ?
C25 C26 1.38(3) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
N1 Hg1 2.216(11) . ?
N2 N6 1.387(19) . ?
N2 Hg1 2.598(14) . ?
N3 Hg1 2.259(13) . ?
N4 N5 1.38(2) . ?
N4 Hg1 2.478(15) . ?
Hg1 Cl1 2.645(5) . ?
Hg1 Cl2 2.877(5) . ?
Hg2 Cl4 2.333(6) . ?
Hg2 Cl3 2.396(5) . ?
Hg2 Cl2 2.679(5) . ?
Hg2 Cl1 2.699(5) . ?
Hg3 Cl5 2.322(5) . ?
Hg3 Cl8 2.331(5) . ?
Hg3 Cl2 2.820(5) . ?
Hg3 Cl6 2.989(5) . ?
Hg4 Cl6 2.286(4) . ?
Hg4 Cl7 2.293(5) . ?
Hg4 Cl3 2.951(6) 1_655 ?
Cl3 Hg4 2.951(6) 1_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 120.5(17) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 120.7(19) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 117.3(18) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
C5 C4 C3 122.0(18) . . ?
C5 C4 H4 119 . . ?
C3 C4 H4 119 . . ?
C4 C5 N1 119.2(15) . . ?
C4 C5 C6 122.3(16) . . ?
N1 C5 C6 118.5(14) . . ?
N2 C6 C5 122.2(16) . . ?
N2 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N3 C7 C8 122.5(17) . . ?
N3 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 119.1(17) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 118.6(16) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C9 C10 C11 120.6(17) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
N3 C11 C10 119.3(17) . . ?
N3 C11 C12 119.8(15) . . ?
C10 C11 C12 120.9(15) . . ?
N4 C12 C11 117.0(16) . . ?
N4 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
N5 C13 C15 119.4(18) . . ?
N5 C13 C14 126.0(17) . . ?
C15 C13 C14 114.6(15) . . ?
N6 C14 C21 118.5(18) . . ?
N6 C14 C13 123.3(15) . . ?
C21 C14 C13 118.2(15) . . ?
C20 C15 C16 113.6(18) . . ?
C20 C15 C13 124.4(18) . . ?
C16 C15 C13 121.7(18) . . ?
C15 C16 C17 124(2) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C18 C17 C16 118(2) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C17 C18 C19 123(2) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C18 C19 C20 120(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 122(2) . . ?
C15 C20 H20 119 . . ?
C19 C20 H20 119 . . ?
C22 C21 C26 120.5(19) . . ?
C22 C21 C14 119.4(17) . . ?
C26 C21 C14 120(2) . . ?
C23 C22 C21 120(2) . . ?
C23 C22 H22 120 . . ?
C21 C22 H22 120 . . ?
C24 C23 C22 119(2) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 124(2) . . ?
C23 C24 H24 117.9 . . ?
C25 C24 H24 117.9 . . ?
C26 C25 C24 119(2) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C21 118(3) . . ?
C25 C26 H26 121 . . ?
C21 C26 H26 121 . . ?
C1 N1 C5 120.0(13) . . ?
C1 N1 Hg1 119.6(10) . . ?
C5 N1 Hg1 120.2(10) . . ?
C6 N2 N6 118.0(14) . . ?
C6 N2 Hg1 109.5(11) . . ?
N6 N2 Hg1 132.4(10) . . ?
C7 N3 C11 119.8(15) . . ?
C7 N3 Hg1 122.4(11) . . ?
C11 N3 Hg1 117.8(12) . . ?
C12 N4 N5 121.3(15) . . ?
C12 N4 Hg1 115.5(12) . . ?
N5 N4 Hg1 122.3(10) . . ?
C13 N5 N4 113.8(16) . . ?
C14 N6 N2 119.4(15) . . ?
N1 Hg1 N3 146.8(5) . . ?
N1 Hg1 N4 128.6(5) . . ?
N3 Hg1 N4 69.2(5) . . ?
N1 Hg1 N2 69.0(5) . . ?
N3 Hg1 N2 102.9(5) . . ?
N4 Hg1 N2 66.5(4) . . ?
N1 Hg1 Cl1 94.0(3) . . ?
N3 Hg1 Cl1 117.7(4) . . ?
N4 Hg1 Cl1 82.9(4) . . ?
N2 Hg1 Cl1 115.3(3) . . ?
N1 Hg1 Cl2 92.9(4) . . ?
N3 Hg1 Cl2 83.9(4) . . ?
N4 Hg1 Cl2 136.0(3) . . ?
N2 Hg1 Cl2 156.4(3) . . ?
Cl1 Hg1 Cl2 79.77(15) . . ?
Cl4 Hg2 Cl3 142.6(2) . . ?
Cl4 Hg2 Cl2 111.6(2) . . ?
Cl3 Hg2 Cl2 98.13(17) . . ?
Cl4 Hg2 Cl1 106.0(2) . . ?
Cl3 Hg2 Cl1 99.84(17) . . ?
Cl2 Hg2 Cl1 82.47(15) . . ?
Cl5 Hg3 Cl8 168.82(19) . . ?
Cl5 Hg3 Cl2 95.51(17) . . ?
Cl8 Hg3 Cl2 95.33(18) . . ?
Cl5 Hg3 Cl6 94.52(15) . . ?
Cl8 Hg3 Cl6 88.98(15) . . ?
Cl2 Hg3 Cl6 85.77(14) . . ?
Cl6 Hg4 Cl7 174.0(2) . . ?
Cl6 Hg4 Cl3 88.50(16) . 1_655 ?
Cl7 Hg4 Cl3 97.4(2) . 1_655 ?
Hg1 Cl1 Hg2 99.53(16) . . ?
Hg2 Cl2 Hg3 111.33(16) . . ?
Hg2 Cl2 Hg1 94.44(15) . . ?
Hg3 Cl2 Hg1 153.92(19) . . ?
Hg2 Cl3 Hg4 104.37(19) . 1_455 ?
Hg4 Cl6 Hg3 92.47(16) . . ?
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1046010'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H20 Br4 Hg2 N6'
_chemical_formula_sum            'C26 H20 Br4 Hg2 N6'
_chemical_formula_weight         1137.3
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7552(8)
_cell_length_b                   14.1329(14)
_cell_length_c                   23.646(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.847(5)
_cell_angle_gamma                90
_cell_volume                     2905.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1963
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      24.56
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    2.6
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2072
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    16.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.0226
_exptl_absorpt_correction_T_max  0.0675

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_number            45335
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             5885
_reflns_number_gt                4451
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF2008 (Breurskens et al, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
As an artifact due to the presence of strongly dispersing heavy atoms, one 
carbon atom (C7) appeared to have an unreasoneble thermal ellipsoid and has to
be resines as pseudo-isotropic. The restraint used was:
ISOR 0.01 C7
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0252P)²+3.1678P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5885
_refine_ls_number_parameters     343
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.169
_refine_diff_density_min         -2.048
_refine_diff_density_rms         0.267

#----------------------------------------------------------------------------#
#                   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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2615(10) -0.1857(6) 0.1532(4) 0.020(2) Uani 1 1 d . . .
H1 H 0.2709 -0.2072 0.1916 0.024 Uiso 1 1 calc R . .
C2 C 0.3892(10) -0.1469(6) 0.1318(4) 0.022(2) Uani 1 1 d . . .
H2 H 0.485 -0.1437 0.1553 0.026 Uiso 1 1 calc R . .
C3 C 0.3777(10) -0.1142(7) 0.0786(4) 0.024(2) Uani 1 1 d . . .
H3 H 0.4644 -0.0874 0.064 0.029 Uiso 1 1 calc R . .
C4 C 0.2372(10) -0.1200(7) 0.0452(4) 0.023(2) Uani 1 1 d . . .
H4 H 0.2252 -0.0965 0.0073 0.028 Uiso 1 1 calc R . .
C5 C 0.1150(10) -0.1604(6) 0.0678(4) 0.017(2) Uani 1 1 d . . .
C6 C -0.0367(10) -0.1626(6) 0.0346(4) 0.019(2) Uani 1 1 d . . .
H6 H -0.0491 -0.1376 -0.003 0.022 Uiso 1 1 calc R . .
C7 C -0.3512(9) -0.2670(6) -0.0002(3) 0.0095(17) Uani 1 1 d U . .
C8 C -0.5013(10) -0.2618(6) -0.0363(4) 0.0152(19) Uani 1 1 d . . .
C9 C -0.5460(10) -0.1751(7) -0.0622(4) 0.019(2) Uani 1 1 d . . .
H9 H -0.4811 -0.1211 -0.0579 0.022 Uiso 1 1 calc R . .
C10 C -0.6879(10) -0.1719(7) -0.0939(4) 0.019(2) Uani 1 1 d . . .
H10 H -0.7206 -0.114 -0.1118 0.022 Uiso 1 1 calc R . .
C11 C -0.7832(9) -0.2474(7) -0.1010(4) 0.021(2) Uani 1 1 d . . .
H11 H -0.8808 -0.2425 -0.1231 0.025 Uiso 1 1 calc R . .
C12 C -0.7355(9) -0.3321(7) -0.0752(4) 0.018(2) Uani 1 1 d . . .
H12 H -0.8007 -0.3859 -0.08 0.022 Uiso 1 1 calc R . .
C13 C -0.5963(9) -0.3392(6) -0.0431(4) 0.018(2) Uani 1 1 d . . .
H13 H -0.565 -0.3975 -0.0254 0.021 Uiso 1 1 calc R . .
C14 C -0.2736(9) -0.3608(6) 0.0083(4) 0.016(2) Uani 1 1 d . . .
C15 C -0.2205(9) -0.4058(6) -0.0425(3) 0.0119(18) Uani 1 1 d . . .
C16 C -0.1971(9) -0.3521(6) -0.0885(4) 0.018(2) Uani 1 1 d . . .
H16 H -0.2207 -0.2865 -0.0883 0.022 Uiso 1 1 calc R . .
C17 C -0.1402(9) -0.3902(7) -0.1356(4) 0.022(2) Uani 1 1 d . . .
H17 H -0.1235 -0.3514 -0.167 0.026 Uiso 1 1 calc R . .
C18 C -0.1080(9) -0.4857(7) -0.1359(4) 0.022(2) Uani 1 1 d . . .
H18 H -0.069 -0.5129 -0.168 0.026 Uiso 1 1 calc R . .
C19 C -0.1316(10) -0.5414(7) -0.0906(4) 0.027(2) Uani 1 1 d . . .
H19 H -0.1101 -0.6072 -0.0916 0.033 Uiso 1 1 calc R . .
C20 C -0.1872(9) -0.5022(6) -0.0429(4) 0.017(2) Uani 1 1 d . . .
H20 H -0.2021 -0.5407 -0.0111 0.021 Uiso 1 1 calc R . .
C21 C -0.3976(9) -0.4026(6) 0.1300(4) 0.0159(19) Uani 1 1 d . . .
H21 H -0.4498 -0.4578 0.1153 0.019 Uiso 1 1 calc R . .
C22 C -0.4316(9) -0.3615(6) 0.1839(4) 0.0145(19) Uani 1 1 d . . .
C23 C -0.5396(9) -0.4042(7) 0.2141(4) 0.020(2) Uani 1 1 d . . .
H23 H -0.5938 -0.4592 0.2 0.024 Uiso 1 1 calc R . .
C24 C -0.5656(10) -0.3648(7) 0.2649(4) 0.025(2) Uani 1 1 d . . .
H24 H -0.6382 -0.3925 0.2867 0.029 Uiso 1 1 calc R . .
C25 C -0.4861(9) -0.2847(6) 0.2843(4) 0.018(2) Uani 1 1 d . . .
H25 H -0.5031 -0.2565 0.3195 0.022 Uiso 1 1 calc R . .
C26 C -0.3817(10) -0.2466(6) 0.2517(4) 0.019(2) Uani 1 1 d . . .
H26 H -0.328 -0.1909 0.2648 0.022 Uiso 1 1 calc R . .
Br1 Br 0.03096(9) -0.32353(6) 0.24105(4) 0.0173(2) Uani 1 1 d . . .
Br2 Br -0.18595(9) -0.05865(6) 0.18278(4) 0.0183(2) Uani 1 1 d . . .
Br3 Br 0.22865(10) -0.07592(6) 0.28776(4) 0.0207(2) Uani 1 1 d . . .
Br4 Br 0.15246(10) 0.09448(7) 0.11696(4) 0.0234(2) Uani 1 1 d . . .
N1 N 0.1260(7) -0.1934(5) 0.1210(3) 0.0143(16) Uani 1 1 d . . .
N2 N -0.1532(7) -0.1975(5) 0.0551(3) 0.0144(16) Uani 1 1 d . . .
N3 N -0.2934(7) -0.1902(5) 0.0221(3) 0.0135(16) Uani 1 1 d . . .
N4 N -0.2574(8) -0.4089(5) 0.0553(3) 0.0149(16) Uani 1 1 d . . .
N5 N -0.2964(8) -0.3630(5) 0.1028(3) 0.0161(16) Uani 1 1 d . . .
N6 N -0.3528(7) -0.2841(5) 0.2029(3) 0.0150(16) Uani 1 1 d . . .
Hg1 Hg -0.12953(3) -0.23674(2) 0.155773(14) 0.01379(10) Uani 1 1 d . . .
Hg2 Hg 0.11251(4) 0.02385(2) 0.209270(15) 0.01801(10) Uani 1 1 d . . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.336(10) . ?
C1 C2 1.394(12) . ?
C1 H1 0.95 . ?
C2 C3 1.333(13) . ?
C2 H2 0.95 . ?
C3 C4 1.383(12) . ?
C3 H3 0.95 . ?
C4 C5 1.375(12) . ?
C4 H4 0.95 . ?
C5 N1 1.334(11) . ?
C5 C6 1.461(12) . ?
C6 N2 1.280(10) . ?
C6 H6 0.95 . ?
C7 N3 1.284(10) . ?
C7 C8 1.481(11) . ?
C7 C14 1.493(11) . ?
C8 C13 1.372(12) . ?
C8 C9 1.404(12) . ?
C9 C10 1.373(12) . ?
C9 H9 0.95 . ?
C10 C11 1.353(12) . ?
C10 H10 0.95 . ?
C11 C12 1.384(12) . ?
C11 H11 0.95 . ?
C12 C13 1.361(11) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 N4 1.296(11) . ?
C14 C15 1.484(12) . ?
C15 C16 1.362(12) . ?
C15 C20 1.393(12) . ?
C16 C17 1.380(12) . ?
C16 H16 0.95 . ?
C17 C18 1.378(13) . ?
C17 H17 0.95 . ?
C18 C19 1.364(13) . ?
C18 H18 0.95 . ?
C19 C20 1.396(12) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 N5 1.283(10) . ?
C21 C22 1.463(12) . ?
C21 H21 0.95 . ?
C22 N6 1.342(11) . ?
C22 C23 1.390(12) . ?
C23 C24 1.366(12) . ?
C23 H23 0.95 . ?
C24 C25 1.378(13) . ?
C24 H24 0.95 . ?
C25 C26 1.374(12) . ?
C25 H25 0.95 . ?
C26 N6 1.321(11) . ?
C26 H26 0.95 . ?
Br1 Hg1 2.6209(9) . ?
Br1 Hg2 2.8218(9) 2_545 ?
Br2 Hg1 2.6576(10) . ?
Br2 Hg2 2.8618(9) . ?
Br3 Hg2 2.4529(10) . ?
Br4 Hg2 2.4627(10) . ?
N1 Hg1 2.549(6) . ?
N2 N3 1.378(9) . ?
N2 Hg1 2.428(7) . ?
N4 N5 1.375(9) . ?
N5 Hg1 2.539(7) . ?
N6 Hg1 2.456(6) . ?
Hg2 Br1 2.8218(9) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.4(9) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 120.3(9) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 118.8(9) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 118.9(9) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 122.6(8) . . ?
N1 C5 C6 117.3(7) . . ?
C4 C5 C6 120.0(8) . . ?
N2 C6 C5 121.2(8) . . ?
N2 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
N3 C7 C8 118.3(7) . . ?
N3 C7 C14 123.0(7) . . ?
C8 C7 C14 118.7(7) . . ?
C13 C8 C9 120.7(8) . . ?
C13 C8 C7 120.8(8) . . ?
C9 C8 C7 118.5(8) . . ?
C10 C9 C8 117.0(9) . . ?
C10 C9 H9 121.5 . . ?
C8 C9 H9 121.5 . . ?
C11 C10 C9 123.1(9) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C12 118.6(8) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 120.9(8) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 119.8(8) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
N4 C14 C15 117.2(8) . . ?
N4 C14 C7 125.7(8) . . ?
C15 C14 C7 117.0(7) . . ?
C16 C15 C20 119.2(8) . . ?
C16 C15 C14 120.0(8) . . ?
C20 C15 C14 120.7(8) . . ?
C15 C16 C17 121.9(8) . . ?
C15 C16 H16 119 . . ?
C17 C16 H16 119 . . ?
C18 C17 C16 118.7(9) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C19 C18 C17 120.7(9) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.4(9) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 119.1(9) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
N5 C21 C22 119.2(8) . . ?
N5 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N6 C22 C23 122.4(8) . . ?
N6 C22 C21 117.7(7) . . ?
C23 C22 C21 119.9(8) . . ?
C24 C23 C22 118.0(9) . . ?
C24 C23 H23 121 . . ?
C22 C23 H23 121 . . ?
C23 C24 C25 119.8(8) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 118.5(9) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
N6 C26 C25 122.9(8) . . ?
N6 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
Hg1 Br1 Hg2 116.98(3) . 2_545 ?
Hg1 Br2 Hg2 104.32(3) . . ?
C5 N1 C1 118.0(7) . . ?
C5 N1 Hg1 114.9(5) . . ?
C1 N1 Hg1 126.1(6) . . ?
C6 N2 N3 116.9(7) . . ?
C6 N2 Hg1 118.8(6) . . ?
N3 N2 Hg1 122.6(5) . . ?
C7 N3 N2 116.7(7) . . ?
C14 N4 N5 116.2(7) . . ?
C21 N5 N4 117.2(7) . . ?
C21 N5 Hg1 116.8(6) . . ?
N4 N5 Hg1 123.3(5) . . ?
C26 N6 C22 118.3(7) . . ?
C26 N6 Hg1 122.2(6) . . ?
C22 N6 Hg1 118.4(5) . . ?
N2 Hg1 N6 121.8(2) . . ?
N2 Hg1 N5 72.6(2) . . ?
N6 Hg1 N5 65.8(2) . . ?
N2 Hg1 N1 66.7(2) . . ?
N6 Hg1 N1 171.4(2) . . ?
N5 Hg1 N1 119.0(2) . . ?
N2 Hg1 Br1 146.73(16) . . ?
N6 Hg1 Br1 84.62(16) . . ?
N5 Hg1 Br1 105.94(16) . . ?
N1 Hg1 Br1 87.14(16) . . ?
N2 Hg1 Br2 91.31(17) . . ?
N6 Hg1 Br2 88.17(17) . . ?
N5 Hg1 Br2 132.17(16) . . ?
N1 Hg1 Br2 92.61(15) . . ?
Br1 Hg1 Br2 110.87(3) . . ?
Br3 Hg2 Br4 144.46(3) . . ?
Br3 Hg2 Br1 106.82(3) . 2 ?
Br4 Hg2 Br1 100.16(3) . 2 ?
Br3 Hg2 Br2 102.52(3) . . ?
Br4 Hg2 Br2 101.17(3) . . ?
Br1 Hg2 Br2 87.84(3) 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.7(14) . . . . ?
C1 C2 C3 C4 -0.3(14) . . . . ?
C2 C3 C4 C5 -0.9(14) . . . . ?
C3 C4 C5 N1 0.7(14) . . . . ?
C3 C4 C5 C6 176.6(8) . . . . ?
N1 C5 C6 N2 -2.1(13) . . . . ?
C4 C5 C6 N2 -178.2(8) . . . . ?
N3 C7 C8 C13 -154.6(8) . . . . ?
C14 C7 C8 C13 25.9(11) . . . . ?
N3 C7 C8 C9 23.7(11) . . . . ?
C14 C7 C8 C9 -155.9(8) . . . . ?
C13 C8 C9 C10 0.2(12) . . . . ?
C7 C8 C9 C10 -178.0(7) . . . . ?
C8 C9 C10 C11 -0.1(12) . . . . ?
C9 C10 C11 C12 -0.3(13) . . . . ?
C10 C11 C12 C13 0.6(13) . . . . ?
C11 C12 C13 C8 -0.4(13) . . . . ?
C9 C8 C13 C12 0.0(13) . . . . ?
C7 C8 C13 C12 178.2(7) . . . . ?
N3 C7 C14 N4 70.8(11) . . . . ?
C8 C7 C14 N4 -109.7(10) . . . . ?
N3 C7 C14 C15 -113.8(9) . . . . ?
C8 C7 C14 C15 65.7(10) . . . . ?
N4 C14 C15 C16 -163.2(8) . . . . ?
C7 C14 C15 C16 21.0(11) . . . . ?
N4 C14 C15 C20 13.9(11) . . . . ?
C7 C14 C15 C20 -161.9(7) . . . . ?
C20 C15 C16 C17 -0.5(12) . . . . ?
C14 C15 C16 C17 176.6(8) . . . . ?
C15 C16 C17 C18 0.8(13) . . . . ?
C16 C17 C18 C19 -0.1(13) . . . . ?
C17 C18 C19 C20 -0.7(14) . . . . ?
C16 C15 C20 C19 -0.4(12) . . . . ?
C14 C15 C20 C19 -177.5(8) . . . . ?
C18 C19 C20 C15 1.0(13) . . . . ?
N5 C21 C22 N6 -0.8(12) . . . . ?
N5 C21 C22 C23 -179.3(8) . . . . ?
N6 C22 C23 C24 0.2(13) . . . . ?
C21 C22 C23 C24 178.6(8) . . . . ?
C22 C23 C24 C25 0.4(13) . . . . ?
C23 C24 C25 C26 -0.1(13) . . . . ?
C24 C25 C26 N6 -0.9(13) . . . . ?
C4 C5 N1 C1 0.6(13) . . . . ?
C6 C5 N1 C1 -175.3(8) . . . . ?
C4 C5 N1 Hg1 169.6(7) . . . . ?
C6 C5 N1 Hg1 -6.3(10) . . . . ?
C2 C1 N1 C5 -1.8(13) . . . . ?
C2 C1 N1 Hg1 -169.4(6) . . . . ?
C5 C6 N2 N3 175.4(7) . . . . ?
C5 C6 N2 Hg1 10.1(11) . . . . ?
C8 C7 N3 N2 -179.5(6) . . . . ?
C14 C7 N3 N2 0.0(11) . . . . ?
C6 N2 N3 C7 109.0(9) . . . . ?
Hg1 N2 N3 C7 -86.2(8) . . . . ?
C15 C14 N4 N5 175.2(7) . . . . ?
C7 C14 N4 N5 -9.5(12) . . . . ?
C22 C21 N5 N4 173.9(7) . . . . ?
C22 C21 N5 Hg1 11.8(10) . . . . ?
C14 N4 N5 C21 123.8(8) . . . . ?
C14 N4 N5 Hg1 -75.3(8) . . . . ?
C25 C26 N6 C22 1.5(13) . . . . ?
C25 C26 N6 Hg1 -166.4(6) . . . . ?
C23 C22 N6 C26 -1.2(12) . . . . ?
C21 C22 N6 C26 -179.6(7) . . . . ?
C23 C22 N6 Hg1 167.3(6) . . . . ?
C21 C22 N6 Hg1 -11.2(10) . . . . ?
C6 N2 Hg1 N6 171.7(6) . . . . ?
N3 N2 Hg1 N6 7.3(7) . . . . ?
C6 N2 Hg1 N5 -142.8(7) . . . . ?
N3 N2 Hg1 N5 52.8(6) . . . . ?
C6 N2 Hg1 N1 -9.2(6) . . . . ?
N3 N2 Hg1 N1 -173.7(7) . . . . ?
C6 N2 Hg1 Br1 -50.1(8) . . . . ?
N3 N2 Hg1 Br1 145.4(5) . . . . ?
C6 N2 Hg1 Br2 83.1(6) . . . . ?
N3 N2 Hg1 Br2 -81.4(6) . . . . ?
C26 N6 Hg1 N2 -132.0(6) . . . . ?
C22 N6 Hg1 N2 60.1(7) . . . . ?
C26 N6 Hg1 N5 179.8(7) . . . . ?
C22 N6 Hg1 N5 11.8(6) . . . . ?
C26 N6 Hg1 Br1 69.6(6) . . . . ?
C22 N6 Hg1 Br1 -98.3(6) . . . . ?
C26 N6 Hg1 Br2 -41.6(6) . . . . ?
C22 N6 Hg1 Br2 150.5(6) . . . . ?
C21 N5 Hg1 N2 -150.6(7) . . . . ?
N4 N5 Hg1 N2 48.5(6) . . . . ?
C21 N5 Hg1 N6 -12.2(6) . . . . ?
N4 N5 Hg1 N6 -173.1(6) . . . . ?
C21 N5 Hg1 N1 159.9(6) . . . . ?
N4 N5 Hg1 N1 -1.1(7) . . . . ?
C21 N5 Hg1 Br1 64.2(6) . . . . ?
N4 N5 Hg1 Br1 -96.7(6) . . . . ?
C21 N5 Hg1 Br2 -75.2(6) . . . . ?
N4 N5 Hg1 Br2 123.9(5) . . . . ?
C5 N1 Hg1 N2 7.8(6) . . . . ?
C1 N1 Hg1 N2 175.8(7) . . . . ?
C5 N1 Hg1 N5 60.1(6) . . . . ?
C1 N1 Hg1 N5 -132.0(7) . . . . ?
C5 N1 Hg1 Br1 166.7(6) . . . . ?
C1 N1 Hg1 Br1 -25.3(7) . . . . ?
C5 N1 Hg1 Br2 -82.5(6) . . . . ?
C1 N1 Hg1 Br2 85.5(7) . . . . ?
Hg2 Br1 Hg1 N2 -115.8(3) 2_545 . . . ?
Hg2 Br1 Hg1 N6 29.46(18) 2_545 . . . ?
Hg2 Br1 Hg1 N5 -33.46(17) 2_545 . . . ?
Hg2 Br1 Hg1 N1 -152.86(16) 2_545 . . . ?
Hg2 Br1 Hg1 Br2 115.43(4) 2_545 . . . ?
Hg2 Br2 Hg1 N2 -95.02(15) . . . . ?
Hg2 Br2 Hg1 N6 143.17(16) . . . . ?
Hg2 Br2 Hg1 N5 -162.5(2) . . . . ?
Hg2 Br2 Hg1 N1 -28.30(16) . . . . ?
Hg2 Br2 Hg1 Br1 59.63(4) . . . . ?
Hg1 Br2 Hg2 Br3 -58.92(4) . . . . ?
Hg1 Br2 Hg2 Br4 94.40(4) . . . . ?
Hg1 Br2 Hg2 Br1 -165.67(3) . . . 2 ?
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1046011'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H25 Br2 Hg N5 O'
_chemical_formula_weight         879.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.3733(7)
_cell_length_b                   35.998(2)
_cell_length_c                   9.8847(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.978(7)
_cell_angle_gamma                90.00
_cell_volume                     3222.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    7.292
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Oxford Diffraction Xcalibur CCD
diffractometer
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27751
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_sigmaI/netI    0.1636
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5631
_reflns_number_gt                2225
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis-CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement       'CrysAlis-RED (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis-RED (Oxford Diffraction, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0138P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5631
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0456
_refine_ls_wR_factor_gt          0.0402
_refine_ls_goodness_of_fit_ref   0.681
_refine_ls_restrained_S_all      0.681
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group

Br1 Br 0.24902(8) 1.008965(16) 0.36989(7) 0.0856(2) Uani 1 1 d . . .
Br2 Br -0.06108(8) 0.943585(18) 0.00160(8) 0.0935(3) Uani 1 1 d . . .
C1 C 0.2421(7) 0.98186(16) -0.1455(7) 0.084(2) Uani 1 1 d . . .
C2 C 0.3064(9) 0.97988(19) -0.2535(7) 0.087(2) Uani 1 1 d . . .
C3 C 0.4365(10) 0.9620(2) -0.2252(8) 0.091(3) Uani 1 1 d . . .
C4 C 0.4959(8) 0.94645(19) -0.0991(9) 0.088(2) Uani 1 1 d . . .
C5 C 0.4216(8) 0.94917(17) 0.0043(7) 0.0552(17) Uani 1 1 d . . .
C6 C 0.4803(7) 0.93176(14) 0.1410(7) 0.0598(18) Uani 1 1 d . . .
C7 C 0.4218(7) 0.88726(17) 0.4077(6) 0.0470(17) Uani 1 1 d . . .
C8 C 0.4935(8) 0.87218(18) 0.5461(7) 0.0539(17) Uani 1 1 d . . .
C9 C 0.6220(8) 0.88740(17) 0.6283(7) 0.068(2) Uani 1 1 d . . .
C10 C 0.6896(8) 0.8736(2) 0.7565(7) 0.083(2) Uani 1 1 d . . .
C11 C 0.6331(10) 0.8436(2) 0.8077(7) 0.087(2) Uani 1 1 d . . .
C12 C 0.5068(11) 0.8276(2) 0.7282(9) 0.113(3) Uani 1 1 d . . .
C13 C 0.4361(8) 0.84168(19) 0.5987(8) 0.092(2) Uani 1 1 d . . .
C14 C 0.2741(8) 0.87117(19) 0.3278(6) 0.0515(18) Uani 1 1 d . . .
C15 C 0.1375(8) 0.88650(17) 0.3502(7) 0.0483(17) Uani 1 1 d . . .
C16 C 0.0028(10) 0.87171(17) 0.2787(7) 0.075(2) Uani 1 1 d . . .
C17 C -0.1274(8) 0.8870(2) 0.2995(8) 0.075(2) Uani 1 1 d . . .
C18 C -0.1224(9) 0.9156(2) 0.3900(8) 0.077(2) Uani 1 1 d . . .
C19 C 0.0129(10) 0.92979(18) 0.4615(7) 0.074(2) Uani 1 1 d . . .
C20 C 0.1404(7) 0.91499(19) 0.4411(7) 0.0661(19) Uani 1 1 d . . .
C21 C 0.4018(9) 0.8046(2) 0.1512(8) 0.0617(19) Uani 1 1 d . . .
C22 C 0.5352(10) 0.7880(2) 0.1265(9) 0.067(2) Uani 1 1 d . . .
C23 C 0.6706(12) 0.79684(17) 0.2143(8) 0.085(2) Uani 1 1 d . . .
C24 C 0.7962(11) 0.7829(2) 0.1895(10) 0.097(3) Uani 1 1 d . . .
C25 C 0.7905(12) 0.7590(3) 0.0800(12) 0.105(3) Uani 1 1 d . . .
C26 C 0.6573(13) 0.7500(2) -0.0050(10) 0.104(3) Uani 1 1 d . . .
C27 C 0.5306(9) 0.7643(2) 0.0182(8) 0.082(2) Uani 1 1 d . . .
C28 C 0.2514(9) 0.7899(2) 0.0678(8) 0.071(2) Uani 1 1 d . . .
C29 C 0.1726(9) 0.8097(2) -0.0619(9) 0.069(2) Uani 1 1 d . . .
C30 C 0.0496(10) 0.79397(19) -0.1527(10) 0.080(2) Uani 1 1 d . . .
C31 C -0.0204(9) 0.8127(3) -0.2743(10) 0.102(3) Uani 1 1 d . . .
C32 C 0.0278(12) 0.8462(3) -0.3018(10) 0.116(3) Uani 1 1 d . . .
C33 C 0.1469(12) 0.8627(2) -0.2157(12) 0.121(3) Uani 1 1 d . . .
C34 C 0.2185(9) 0.8440(3) -0.0951(9) 0.101(3) Uani 1 1 d . . .
H1 H 0.1528 0.9946 -0.1616 0.101 Uiso 1 1 calc R . .
H2 H 0.2635 0.9902 -0.3408 0.104 Uiso 1 1 calc R . .
H3 H 0.4869 0.9602 -0.2946 0.109 Uiso 1 1 calc R . .
H4 H 0.5858 0.9341 -0.0820 0.105 Uiso 1 1 calc R . .
H6 H 0.5774 0.9233 0.1639 0.072 Uiso 1 1 calc R . .
H9 H 0.6636 0.9077 0.5948 0.081 Uiso 1 1 calc R . .
H10 H 0.7753 0.8847 0.8098 0.099 Uiso 1 1 calc R . .
H11 H 0.6796 0.8341 0.8955 0.104 Uiso 1 1 calc R . .
H12 H 0.4681 0.8068 0.7621 0.136 Uiso 1 1 calc R . .
H13 H 0.3496 0.8307 0.5465 0.110 Uiso 1 1 calc R . .
H16 H -0.0013 0.8519 0.2176 0.090 Uiso 1 1 calc R . .
H17 H -0.2183 0.8774 0.2507 0.090 Uiso 1 1 calc R . .
H18 H -0.2092 0.9256 0.4037 0.092 Uiso 1 1 calc R . .
H19 H 0.0176 0.9494 0.5237 0.089 Uiso 1 1 calc R . .
H20 H 0.2309 0.9247 0.4905 0.079 Uiso 1 1 calc R . .
H23 H 0.6762 0.8124 0.2908 0.102 Uiso 1 1 calc R . .
H24 H 0.8873 0.7896 0.2476 0.116 Uiso 1 1 calc R . .
H25 H 0.8767 0.7492 0.0645 0.125 Uiso 1 1 calc R . .
H26 H 0.6518 0.7339 -0.0799 0.125 Uiso 1 1 calc R . .
H27 H 0.4398 0.7578 -0.0410 0.098 Uiso 1 1 calc R . .
H30 H 0.0142 0.7711 -0.1321 0.096 Uiso 1 1 calc R . .
H31 H -0.1012 0.8020 -0.3371 0.122 Uiso 1 1 calc R . .
H32 H -0.0223 0.8585 -0.3828 0.140 Uiso 1 1 calc R . .
H33 H 0.1795 0.8858 -0.2371 0.145 Uiso 1 1 calc R . .
H34 H 0.3002 0.8550 -0.0345 0.122 Uiso 1 1 calc R . .
Hg1 Hg 0.16483(3) 0.971382(7) 0.15782(3) 0.07659(11) Uani 1 1 d . . .
N1 N 0.2943(6) 0.96746(14) -0.0198(5) 0.0616(14) Uani 1 1 d . . .
N2 N 0.4059(5) 0.92766(12) 0.2290(6) 0.0548(14) Uani 1 1 d . . .
N3 N 0.4831(5) 0.91405(14) 0.3590(6) 0.0567(14) Uani 1 1 d . . .
N4 N 0.2668(6) 0.84253(15) 0.2484(5) 0.0669(16) Uani 1 1 d . . .
N5 N 0.4083(7) 0.83054(15) 0.2398(6) 0.0720(17) Uani 1 1 d . . .
O1 O 0.2024(6) 0.76116(13) 0.1057(5) 0.1028(19) Uani 1 1 d . . .



_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
Hg1 N1 2.382(4) . ?
Hg1 Br1 2.4479(7) . ?
Hg1 Br2 2.4859(8) . ?
Hg1 N2 2.694(5) . ?
N1 C1 1.318(6) . ?
N1 C5 1.329(6) . ?
C5 C4 1.382(7) . ?
C5 C6 1.462(7) . ?
N2 C6 1.257(6) . ?
N2 N3 1.390(6) . ?
C6 H6 0.9300 . ?
N3 C7 1.278(6) . ?
C2 C3 1.344(8) . ?
C2 C1 1.357(7) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C4 C3 1.348(8) . ?
C4 H4 0.9300 . ?
N5 C21 1.271(7) . ?
N5 N4 1.418(6) . ?
N4 C14 1.287(6) . ?
C9 C10 1.356(7) . ?
C9 C8 1.381(7) . ?
C9 H9 0.9300 . ?
C8 C13 1.382(7) . ?
C8 C7 1.464(7) . ?
C22 C27 1.362(8) . ?
C22 C23 1.377(9) . ?
C22 C21 1.462(9) . ?
C18 C17 1.358(7) . ?
C18 C19 1.381(7) . ?
C18 H18 0.9300 . ?
C17 C16 1.401(8) . ?
C17 H17 0.9300 . ?
C7 C14 1.520(7) . ?
C16 C15 1.385(7) . ?
C16 H16 0.9300 . ?
C15 C20 1.359(7) . ?
C15 C14 1.462(7) . ?
C21 C28 1.531(9) . ?
C19 C20 1.370(7) . ?
C19 H19 0.9300 . ?
C10 C11 1.356(8) . ?
C10 H10 0.9300 . ?
C20 H20 0.9300 . ?
O1 C28 1.230(7) . ?
C29 C34 1.376(8) . ?
C29 C30 1.385(8) . ?
C29 C28 1.485(9) . ?
C25 C26 1.352(9) . ?
C25 C24 1.372(9) . ?
C25 H25 0.9300 . ?
C3 H3 0.9300 . ?
C27 C26 1.367(9) . ?
C27 H27 0.9300 . ?
C30 C31 1.387(8) . ?
C30 H30 0.9300 . ?
C23 C24 1.359(9) . ?
C23 H23 0.9300 . ?
C13 C12 1.378(8) . ?
C13 H13 0.9300 . ?
C11 C12 1.368(8) . ?
C11 H11 0.9300 . ?
C31 C32 1.338(9) . ?
C31 H31 0.9300 . ?
C24 H24 0.9300 . ?
C12 H12 0.9300 . ?
C34 C33 1.381(9) . ?
C34 H34 0.9300 . ?
C32 C33 1.354(9) . ?
C32 H32 0.9300 . ?
C26 H26 0.9300 . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Hg1 Br1 123.43(12) . . ?
N1 Hg1 Br2 91.88(12) . . ?
Br1 Hg1 Br2 142.07(3) . . ?
N1 Hg1 N2 66.75(18) . . ?
Br1 Hg1 N2 92.07(11) . . ?
Br2 Hg1 N2 116.71(10) . . ?
C1 N1 C5 117.5(5) . . ?
C1 N1 Hg1 122.4(5) . . ?
C5 N1 Hg1 120.1(4) . . ?
N1 C5 C4 120.2(6) . . ?
N1 C5 C6 119.0(6) . . ?
C4 C5 C6 120.8(7) . . ?
C6 N2 N3 115.6(5) . . ?
C6 N2 Hg1 109.2(4) . . ?
N3 N2 Hg1 130.4(4) . . ?
N2 C6 C5 123.1(6) . . ?
N2 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C7 N3 N2 115.9(5) . . ?
C3 C2 C1 115.2(7) . . ?
C3 C2 H2 122.4 . . ?
C1 C2 H2 122.4 . . ?
N1 C1 C2 126.1(6) . . ?
N1 C1 H1 117.0 . . ?
C2 C1 H1 117.0 . . ?
C3 C4 C5 119.3(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C21 N5 N4 112.7(6) . . ?
C14 N4 N5 112.2(6) . . ?
C10 C9 C8 122.0(7) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C8 C13 117.3(6) . . ?
C9 C8 C7 121.5(6) . . ?
C13 C8 C7 121.1(7) . . ?
C27 C22 C23 118.5(8) . . ?
C27 C22 C21 122.2(9) . . ?
C23 C22 C21 119.3(8) . . ?
C17 C18 C19 119.2(7) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C17 C16 120.8(7) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
N3 C7 C8 119.3(6) . . ?
N3 C7 C14 122.0(5) . . ?
C8 C7 C14 118.7(6) . . ?
C15 C16 C17 119.3(7) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C20 C15 C16 119.2(7) . . ?
C20 C15 C14 121.1(7) . . ?
C16 C15 C14 119.8(7) . . ?
N5 C21 C22 121.6(8) . . ?
N5 C21 C28 119.9(7) . . ?
C22 C21 C28 118.5(7) . . ?
C20 C19 C18 120.1(7) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C15 C20 C19 121.5(7) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
N4 C14 C15 118.9(7) . . ?
N4 C14 C7 121.3(6) . . ?
C15 C14 C7 119.5(6) . . ?
C34 C29 C30 118.1(7) . . ?
C34 C29 C28 121.3(9) . . ?
C30 C29 C28 120.6(9) . . ?
C26 C25 C24 118.8(10) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C2 C3 C4 121.8(7) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C22 C27 C26 121.1(9) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C30 C31 119.4(8) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C24 C23 C22 120.1(8) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C12 C13 C8 120.1(7) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C10 C11 C12 119.0(7) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C32 C31 C30 120.3(9) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C23 C24 C25 121.0(9) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C11 C12 C13 121.0(7) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C29 C34 C33 122.0(8) . . ?
C29 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C31 C32 C33 122.3(10) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C25 C26 C27 120.5(10) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C32 C33 C34 117.9(9) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 H33 121.1 . . ?
O1 C28 C29 121.6(8) . . ?
O1 C28 C21 119.4(7) . . ?
C29 C28 C21 118.9(7) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1046012'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_3                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.946 Note  
RESPONSE: The quality of the data was poor due to the crystal quality. 
The crystal is very weakly diffracting, so that a large proportion of 
essentially "unobserved" reflections were used in the refinement.
;
_vrf_PLAT342_3                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0260 Ang.  
RESPONSE: See response _vrf_PLAT029_3.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 Hg I2 N6'
_chemical_formula_weight         870.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_cell_length_a                   9.7571(6)
_cell_length_b                   11.5338(8)
_cell_length_c                   14.2949(12)
_cell_angle_alpha                68.980(4)
_cell_angle_beta                 83.774(4)
_cell_angle_gamma                68.968(3)
_cell_volume                     1401.23(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    930
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.01
_cell_measurement_theta_min      4.48
_exptl_absorpt_coefficient_mu    27.346
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.1379
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS, 2008/1'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_sigmaI/netI    0.1071
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16554
_diffrn_reflns_theta_full        65.07
_diffrn_reflns_theta_max         65.07
_diffrn_reflns_theta_min         3.31
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker X8 proteum'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'graded multilayer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_reflns_number_gt                3030
_reflns_number_total             4532
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         2.463
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0922
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1632P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2389
_refine_ls_wR_factor_ref         0.2643
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Hg1 Hg 0.19312(7) 0.24969(7) 0.08765(6) 0.0862(4) Uani 1 1 d . . .
I1 I 0.10157(15) 0.39604(14) 0.20357(13) 0.1125(5) Uani 1 1 d . . .
N1 N 0.3615(12) 0.3526(12) -0.0196(9) 0.066(3) Uani 1 1 d . . .
C2 C 0.3257(18) 0.4830(16) -0.0663(12) 0.079(4) Uani 1 1 d . . .
H2 H 0.2311 0.5390 -0.0614 0.094 Uiso 1 1 calc R . .
I2 I 0.07014(12) 0.14080(13) 0.00183(11) 0.1018(5) Uani 1 1 d . . .
C3 C 0.428(3) 0.5355(18) -0.1218(12) 0.093(6) Uani 1 1 d . . .
H3 H 0.4012 0.6270 -0.1505 0.112 Uiso 1 1 calc R . .
C4 C 0.564(3) 0.459(2) -0.1360(17) 0.109(7) Uani 1 1 d . . .
H4 H 0.6282 0.4949 -0.1790 0.130 Uiso 1 1 calc R . .
C5 C 0.6021(18) 0.326(2) -0.0839(12) 0.090(5) Uani 1 1 d . . .
H5 H 0.6979 0.2706 -0.0860 0.108 Uiso 1 1 calc R . .
C6 C 0.4986(15) 0.2746(15) -0.0278(11) 0.067(3) Uani 1 1 d . . .
C7 C 0.5377(15) 0.1335(15) 0.0312(10) 0.068(4) Uani 1 1 d . . .
H7 H 0.6241 0.0745 0.0170 0.081 Uiso 1 1 calc R . .
N8 N 0.4584(11) 0.0883(10) 0.1009(7) 0.057(2) Uani 1 1 d . . .
N9 N 0.5166(12) -0.0510(11) 0.1508(8) 0.062(3) Uani 1 1 d . . .
C10 C 0.5220(13) -0.0848(14) 0.2467(9) 0.055(3) Uani 1 1 d . . .
C11 C 0.5850(13) -0.2221(12) 0.3054(9) 0.053(3) Uani 1 1 d . . .
C12 C 0.6641(17) -0.3168(16) 0.2602(12) 0.075(4) Uani 1 1 d . . .
H12 H 0.6807 -0.2903 0.1917 0.090 Uiso 1 1 calc R . .
C13 C 0.7170(19) -0.4505(16) 0.3196(14) 0.082(4) Uani 1 1 d . . .
H13 H 0.7646 -0.5127 0.2889 0.098 Uiso 1 1 calc R . .
C14 C 0.7014(17) -0.4928(17) 0.4205(15) 0.086(5) Uani 1 1 d . . .
H14 H 0.7397 -0.5825 0.4579 0.103 Uiso 1 1 calc R . .
C15 C 0.6290(19) -0.4028(17) 0.4677(13) 0.085(5) Uani 1 1 d . . .
H15 H 0.6188 -0.4297 0.5369 0.102 Uiso 1 1 calc R . .
C16 C 0.5729(17) -0.2732(15) 0.4090(12) 0.077(4) Uani 1 1 d . . .
H16 H 0.5219 -0.2132 0.4409 0.092 Uiso 1 1 calc R . .
C17 C 0.4770(15) 0.0154(13) 0.2993(9) 0.057(3) Uani 1 1 d . . .
C18 C 0.5825(14) 0.0778(14) 0.3054(10) 0.060(3) Uani 1 1 d . . .
C19 C 0.7176(15) 0.0559(15) 0.2576(11) 0.067(3) Uani 1 1 d . . .
H19 H 0.7409 0.0028 0.2182 0.081 Uiso 1 1 calc R . .
C20 C 0.8166(14) 0.1108(15) 0.2675(13) 0.075(4) Uani 1 1 d . . .
H20 H 0.9067 0.0927 0.2362 0.090 Uiso 1 1 calc R . .
C21 C 0.7836(18) 0.1916(16) 0.3228(14) 0.082(4) Uani 1 1 d . . .
H21 H 0.8505 0.2291 0.3291 0.098 Uiso 1 1 calc R . .
C22 C 0.6509(18) 0.2173(16) 0.3691(11) 0.075(4) Uani 1 1 d . . .
H22 H 0.6281 0.2729 0.4064 0.090 Uiso 1 1 calc R . .
C23 C 0.5499(17) 0.1615(15) 0.3611(11) 0.070(4) Uani 1 1 d . . .
H23 H 0.4604 0.1800 0.3929 0.084 Uiso 1 1 calc R . .
N24 N 0.3503(11) 0.0411(11) 0.3408(8) 0.062(3) Uani 1 1 d . . .
N25 N 0.2740(12) -0.0332(13) 0.3255(10) 0.071(3) Uani 1 1 d . . .
C26 C 0.1760(14) -0.0485(15) 0.3885(11) 0.067(3) Uani 1 1 d . . .
H26 H 0.1518 -0.0019 0.4327 0.081 Uiso 1 1 calc R . .
C27 C 0.0998(15) -0.1382(15) 0.3933(12) 0.072(4) Uani 1 1 d . . .
C28 C 0.123(2) -0.1971(19) 0.3180(15) 0.093(5) Uani 1 1 d . . .
H28 H 0.1869 -0.1788 0.2659 0.111 Uiso 1 1 calc R . .
C29 C 0.048(2) -0.284(2) 0.3240(19) 0.108(6) Uani 1 1 d . . .
H29 H 0.0599 -0.3249 0.2765 0.130 Uiso 1 1 calc R . .
C30 C -0.044(2) -0.306(2) 0.4042(19) 0.110(7) Uani 1 1 d . . .
H30 H -0.0928 -0.3653 0.4128 0.132 Uiso 1 1 calc R . .
C31 C -0.065(2) -0.239(2) 0.4729(16) 0.101(6) Uani 1 1 d . . .
H31 H -0.1318 -0.2517 0.5240 0.121 Uiso 1 1 calc R . .
N32 N 0.0069(14) -0.1601(15) 0.4666(11) 0.086(4) Uani 1 1 d . . .


_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
Hg1 I1 2.6451(15) . ?
Hg1 N1 2.450(11) . ?
Hg1 I2 2.6512(13) . ?
Hg1 N8 2.568(10) . ?
N1 C2 1.336(19) . ?
N1 C6 1.338(18) . ?
C2 H2 0.9300 . ?
C3 C2 1.38(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.34(3) . ?
C4 H4 0.9300 . ?
C5 C4 1.37(3) . ?
C5 H5 0.9300 . ?
C6 C5 1.39(2) . ?
C6 C7 1.47(2) . ?
C7 H7 0.9300 . ?
N8 C7 1.270(17) . ?
N9 N8 1.423(15) . ?
N9 C10 1.286(16) . ?
C10 C11 1.432(19) . ?
C11 C12 1.41(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.40(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.36(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.38(3) . ?
C15 H15 0.9300 . ?
C16 C11 1.39(2) . ?
C16 C15 1.36(2) . ?
C16 H16 0.9300 . ?
C17 C10 1.509(19) . ?
C17 C18 1.477(18) . ?
C18 C19 1.40(2) . ?
C18 C23 1.393(19) . ?
C19 H19 0.9300 . ?
C19 C20 1.37(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.36(2) . ?
C21 H21 0.9300 . ?
C22 C21 1.37(2) . ?
C22 H22 0.9300 . ?
C23 C22 1.39(2) . ?
C23 H23 0.9300 . ?
N24 C17 1.293(17) . ?
N24 N25 1.402(16) . ?
N25 C26 1.255(18) . ?
C26 H26 0.9300 . ?
C27 C26 1.46(2) . ?
C27 C28 1.43(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.42(2) . ?
C29 H29 0.9300 . ?
C30 C29 1.39(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.41(3) . ?
C31 H31 0.9300 . ?
N32 C27 1.32(2) . ?
N32 C31 1.31(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Hg1 I2 135.38(5) . . ?
N1 Hg1 I1 100.4(3) . . ?
N1 Hg1 I2 114.4(3) . . ?
N1 Hg1 N8 66.9(4) . . ?
N8 Hg1 I1 121.2(2) . . ?
N8 Hg1 I2 98.5(2) . . ?
C2 N1 Hg1 123.4(10) . . ?
C2 N1 C6 118.2(12) . . ?
C6 N1 Hg1 118.3(9) . . ?
N1 C2 H2 119.6 . . ?
N1 C2 C3 120.7(16) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.3(17) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 121.7 . . ?
C3 C4 C5 116.6(18) . . ?
C5 C4 H4 121.7 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(17) . . ?
C6 C5 H5 119.9 . . ?
N1 C6 C5 121.6(15) . . ?
N1 C6 C7 116.8(11) . . ?
C5 C6 C7 121.5(14) . . ?
C6 C7 H7 118.7 . . ?
N8 C7 C6 122.7(13) . . ?
N8 C7 H7 118.7 . . ?
C7 N8 Hg1 112.5(9) . . ?
C7 N8 N9 114.3(11) . . ?
N9 N8 Hg1 130.0(7) . . ?
C10 N9 N8 113.3(11) . . ?
N9 C10 C11 118.7(12) . . ?
N9 C10 C17 122.5(12) . . ?
C11 C10 C17 118.6(10) . . ?
C12 C11 C10 121.2(11) . . ?
C16 C11 C10 123.8(12) . . ?
C16 C11 C12 115.0(12) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(14) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.3(15) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(15) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 121.3 . . ?
C16 C15 C14 117.4(16) . . ?
C16 C15 H15 121.3 . . ?
C11 C16 H16 117.0 . . ?
C15 C16 C11 125.9(15) . . ?
C15 C16 H16 117.0 . . ?
C18 C17 C10 118.6(11) . . ?
N24 C17 C10 119.8(11) . . ?
N24 C17 C18 121.5(12) . . ?
C19 C18 C17 122.6(12) . . ?
C23 C18 C17 120.2(12) . . ?
C23 C18 C19 117.2(12) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.7(14) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(14) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.5(14) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.1(15) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.1(13) . . ?
C22 C23 H23 120.0 . . ?
C17 N24 N25 109.7(11) . . ?
C26 N25 N24 113.2(12) . . ?
N25 C26 H26 119.5 . . ?
N25 C26 C27 120.9(14) . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 119.6(14) . . ?
N32 C27 C26 118.7(15) . . ?
N32 C27 C28 121.7(15) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.8(18) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 121.7 . . ?
C30 C29 C28 117(2) . . ?
C30 C29 H29 121.7 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(17) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.2 . . ?
N32 C31 C30 121.7(18) . . ?
N32 C31 H31 119.2 . . ?
C31 N32 C27 120.5(17) . . ?
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1046013'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H28 Cl2 Hg N6 O'
_chemical_formula_weight         748.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.7640(4)
_cell_length_b                   11.8787(4)
_cell_length_c                   15.0315(6)
_cell_angle_alpha                73.615(3)
_cell_angle_beta                 88.714(5)
_cell_angle_gamma                88.110(6)
_cell_volume                     1500.34(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_exptl_absorpt_coefficient_mu    5.340
_exptl_absorpt_correction_T_min  0.085
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Oxford Diffraction Xcalibur CCD
diffractometer
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11390
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.88
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5181
_reflns_number_gt                4110
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis-CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement       'CrysAlis-RED (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis-RED (Oxford Diffraction, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
A number of restraints had to be employed in order to model the solvent 
methanol molecule: 
dfix 0.9 0.001 H1o O1
dfix 2.3 0.02 H1o Cl2
dang 2.1 0.02 H1o C29
isor 0.001 c29
delu 0.001 O1 C29
dfix 1.5 0.02 C29 O1
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0847P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5181
_refine_ls_number_parameters     359
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1369
_refine_ls_wR_factor_gt          0.1349
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.29036(5) 0.24285(3) 0.25359(2) 0.03720(15) Uani 1 1 d . . .
Cl1 Cl 0.4221(3) 0.3789(2) 0.12517(18) 0.0528(7) Uani 1 1 d . . .
Cl2 Cl 0.2048(4) 0.2631(3) 0.40640(18) 0.0716(9) Uani 1 1 d D . .
C6 C 0.0419(11) 0.2393(7) 0.0904(6) 0.035(2) Uani 1 1 d . . .
N5 N 0.2903(8) 0.0230(6) 0.3211(5) 0.0307(16) Uani 1 1 d . . .
C8 C 0.1948(9) -0.0228(7) 0.1670(6) 0.0284(18) Uani 1 1 d . . .
N3 N 0.2052(9) 0.0805(6) 0.1129(5) 0.0328(17) Uani 1 1 d . . .
N2 N 0.1350(9) 0.1688(6) 0.1447(5) 0.0349(17) Uani 1 1 d . . .
N6 N 0.5414(9) 0.1461(6) 0.3093(5) 0.0366(18) Uani 1 1 d . . .
C27 C 0.8014(12) 0.1609(10) 0.3440(8) 0.053(3) Uani 1 1 d . . .
H27 H 0.8886 0.2055 0.3352 0.063 Uiso 1 1 calc R . .
C22 C 0.4011(10) -0.0309(7) 0.3701(5) 0.0288(18) Uani 1 1 d . . .
N4 N 0.1548(8) -0.0373(6) 0.3307(5) 0.0330(17) Uani 1 1 d . . .
C25 C 0.6728(11) -0.0157(8) 0.4125(7) 0.040(2) Uani 1 1 d . . .
H25 H 0.6724 -0.0925 0.4506 0.047 Uiso 1 1 calc R . .
N1 N 0.0449(9) 0.3610(6) 0.1923(5) 0.0371(18) Uani 1 1 d . . .
C12 C 0.4110(12) -0.3002(9) 0.0788(8) 0.050(3) Uani 1 1 d . . .
H12 H 0.4577 -0.3607 0.0592 0.060 Uiso 1 1 calc R . .
C26 C 0.8019(12) 0.0496(9) 0.4026(7) 0.046(2) Uani 1 1 d . . .
H26 H 0.8892 0.0182 0.4357 0.056 Uiso 1 1 calc R . .
C24 C 0.5439(11) 0.0349(7) 0.3647(6) 0.033(2) Uani 1 1 d . . .
C16 C -0.0399(10) -0.1137(7) 0.2594(6) 0.032(2) Uani 1 1 d . . .
C9 C 0.2711(10) -0.1223(7) 0.1387(6) 0.0298(19) Uani 1 1 d . . .
C17 C -0.1350(12) -0.0859(9) 0.1836(7) 0.048(3) Uani 1 1 d . . .
H17 H -0.1060 -0.0290 0.1300 0.058 Uiso 1 1 calc R . .
C7 C -0.0043(15) 0.2232(10) -0.0004(7) 0.057(3) Uani 1 1 d . . .
H7A H 0.0601 0.1637 -0.0149 0.086 Uiso 1 1 calc R . .
H7B H 0.0060 0.2958 -0.0483 0.086 Uiso 1 1 calc R . .
H7C H -0.1086 0.1998 0.0037 0.086 Uiso 1 1 calc R . .
C19 C -0.3123(12) -0.2261(9) 0.2651(7) 0.050(3) Uani 1 1 d . . .
H19 H -0.4029 -0.2653 0.2669 0.060 Uiso 1 1 calc R . .
C5 C -0.0207(10) 0.3402(7) 0.1190(6) 0.036(2) Uani 1 1 d . . .
C14 C 0.2660(11) -0.2348(7) 0.1911(7) 0.039(2) Uani 1 1 d . . .
H14 H 0.2155 -0.2521 0.2483 0.047 Uiso 1 1 calc R . .
C23 C 0.3956(11) -0.1557(8) 0.4293(7) 0.042(2) Uani 1 1 d . . .
H23A H 0.2912 -0.1790 0.4387 0.063 Uiso 1 1 calc R . .
H23B H 0.4409 -0.1622 0.4881 0.063 Uiso 1 1 calc R . .
H23C H 0.4510 -0.2057 0.3989 0.063 Uiso 1 1 calc R . .
C4 C -0.1447(12) 0.4091(9) 0.0745(8) 0.050(3) Uani 1 1 d . . .
H4 H -0.1905 0.3927 0.0245 0.060 Uiso 1 1 calc R . .
C13 C 0.3336(13) -0.3239(9) 0.1619(8) 0.050(3) Uani 1 1 d . . .
H13 H 0.3269 -0.4010 0.1988 0.060 Uiso 1 1 calc R . .
C15 C 0.1059(10) -0.0538(7) 0.2551(6) 0.0307(19) Uani 1 1 d . . .
C21 C -0.0850(12) -0.1974(8) 0.3389(6) 0.041(2) Uani 1 1 d . . .
H21 H -0.0237 -0.2157 0.3910 0.049 Uiso 1 1 calc R . .
C10 C 0.3504(11) -0.0985(9) 0.0514(7) 0.043(2) Uani 1 1 d . . .
H10 H 0.3545 -0.0220 0.0130 0.052 Uiso 1 1 calc R . .
C28 C 0.6681(14) 0.2058(10) 0.2981(8) 0.059(3) Uani 1 1 d . . .
H28 H 0.6678 0.2812 0.2577 0.070 Uiso 1 1 calc R . .
C3 C -0.1963(14) 0.4999(10) 0.1057(10) 0.068(4) Uani 1 1 d . . .
H3 H -0.2771 0.5478 0.0764 0.081 Uiso 1 1 calc R . .
C2 C -0.1289(15) 0.5209(9) 0.1808(9) 0.060(3) Uani 1 1 d . . .
H2 H -0.1651 0.5812 0.2047 0.072 Uiso 1 1 calc R . .
C1 C -0.0083(14) 0.4514(9) 0.2192(7) 0.053(3) Uani 1 1 d . . .
H1 H 0.0403 0.4686 0.2680 0.064 Uiso 1 1 calc R . .
C18 C -0.2717(13) -0.1406(11) 0.1859(8) 0.061(3) Uani 1 1 d . . .
H18 H -0.3356 -0.1201 0.1349 0.074 Uiso 1 1 calc R . .
C11 C 0.4188(12) -0.1865(9) 0.0251(8) 0.051(3) Uani 1 1 d . . .
H11 H 0.4727 -0.1700 -0.0308 0.062 Uiso 1 1 calc R . .
C20 C -0.2207(12) -0.2541(8) 0.3413(7) 0.046(2) Uani 1 1 d . . .
H20 H -0.2498 -0.3113 0.3947 0.056 Uiso 1 1 calc R . .
O1 O 0.3970(10) 0.4799(5) 0.4104(4) 0.0551(17) Uani 1 1 d DU . .
C29 C 0.5570(18) 0.4627(16) 0.3691(13) 0.112(5) Uani 1 1 d DU . .
H29A H 0.5764 0.5277 0.3157 0.168 Uiso 1 1 calc R . .
H29B H 0.5604 0.3912 0.3513 0.168 Uiso 1 1 calc R . .
H29C H 0.6334 0.4587 0.4148 0.168 Uiso 1 1 calc R . .
H1O H 0.323(3) 0.436(4) 0.398(4) 0.33(18) Uiso 1 1 d D . .


_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
Hg1 Cl1 2.436(2) . ?
Hg1 Cl2 2.474(3) . ?
Hg1 N6 2.497(8) . ?
Hg1 N2 2.509(7) . ?
Hg1 N5 2.520(7) . ?
Hg1 N1 2.570(8) . ?
C6 N2 1.278(11) . ?
C6 C5 1.470(14) . ?
C6 C7 1.496(12) . ?
N5 C22 1.274(11) . ?
N5 N4 1.391(9) . ?
C8 N3 1.272(10) . ?
C8 C15 1.481(12) . ?
C8 C9 1.498(12) . ?
N3 N2 1.391(10) . ?
N6 C28 1.319(13) . ?
N6 C24 1.348(11) . ?
C27 C26 1.367(14) . ?
C27 C28 1.382(15) . ?
C27 H27 0.9300 . ?
C22 C24 1.486(12) . ?
C22 C23 1.499(12) . ?
N4 C15 1.291(10) . ?
C25 C26 1.375(13) . ?
C25 C24 1.379(12) . ?
C25 H25 0.9300 . ?
N1 C1 1.319(13) . ?
N1 C5 1.341(12) . ?
C12 C11 1.367(15) . ?
C12 C13 1.370(15) . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
C16 C21 1.381(12) . ?
C16 C17 1.384(12) . ?
C16 C15 1.475(11) . ?
C9 C14 1.347(12) . ?
C9 C10 1.431(13) . ?
C17 C18 1.377(14) . ?
C17 H17 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C19 C20 1.370(14) . ?
C19 C18 1.379(14) . ?
C19 H19 0.9300 . ?
C5 C4 1.401(13) . ?
C14 C13 1.368(14) . ?
C14 H14 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C4 C3 1.353(17) . ?
C4 H4 0.9300 . ?
C13 H13 0.9300 . ?
C21 C20 1.380(13) . ?
C21 H21 0.9300 . ?
C10 C11 1.337(14) . ?
C10 H10 0.9300 . ?
C28 H28 0.9300 . ?
C3 C2 1.373(18) . ?
C3 H3 0.9300 . ?
C2 C1 1.354(16) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C20 H20 0.9300 . ?
O1 C29 1.552(15) . ?
O1 H1O 0.9000(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
Cl1 Hg1 Cl2 130.76(11) . . ?
Cl1 Hg1 N6 89.30(17) . . ?
Cl2 Hg1 N6 95.1(2) . . ?
Cl1 Hg1 N2 91.79(18) . . ?
Cl2 Hg1 N2 126.2(2) . . ?
N6 Hg1 N2 120.2(3) . . ?
Cl1 Hg1 N5 135.34(19) . . ?
Cl2 Hg1 N5 88.83(18) . . ?
N6 Hg1 N5 64.0(2) . . ?
N2 Hg1 N5 74.6(2) . . ?
Cl1 Hg1 N1 86.46(17) . . ?
Cl2 Hg1 N1 85.17(19) . . ?
N6 Hg1 N1 174.6(2) . . ?
N2 Hg1 N1 63.4(2) . . ?
N5 Hg1 N1 121.5(2) . . ?
N2 C6 C5 117.9(8) . . ?
N2 C6 C7 122.7(9) . . ?
C5 C6 C7 119.4(8) . . ?
C22 N5 N4 116.0(7) . . ?
C22 N5 Hg1 120.6(5) . . ?
N4 N5 Hg1 120.6(5) . . ?
N3 C8 C15 124.7(8) . . ?
N3 C8 C9 118.5(8) . . ?
C15 C8 C9 116.7(7) . . ?
C8 N3 N2 115.3(7) . . ?
C6 N2 N3 117.4(7) . . ?
C6 N2 Hg1 119.3(6) . . ?
N3 N2 Hg1 115.3(5) . . ?
C28 N6 C24 118.5(9) . . ?
C28 N6 Hg1 121.7(7) . . ?
C24 N6 Hg1 118.9(6) . . ?
C26 C27 C28 118.4(9) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
N5 C22 C24 116.6(7) . . ?
N5 C22 C23 123.8(8) . . ?
C24 C22 C23 119.6(8) . . ?
C15 N4 N5 114.8(7) . . ?
C26 C25 C24 118.6(9) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C1 N1 C5 117.4(9) . . ?
C1 N1 Hg1 124.4(7) . . ?
C5 N1 Hg1 117.5(6) . . ?
C11 C12 C13 119.1(10) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C27 C26 C25 119.7(9) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N6 C24 C25 121.8(8) . . ?
N6 C24 C22 116.4(8) . . ?
C25 C24 C22 121.8(8) . . ?
C21 C16 C17 118.8(8) . . ?
C21 C16 C15 121.0(8) . . ?
C17 C16 C15 120.2(8) . . ?
C14 C9 C10 118.0(9) . . ?
C14 C9 C8 122.9(8) . . ?
C10 C9 C8 119.2(7) . . ?
C18 C17 C16 121.3(9) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C20 C19 C18 120.8(9) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
N1 C5 C4 121.5(9) . . ?
N1 C5 C6 116.1(8) . . ?
C4 C5 C6 122.3(9) . . ?
C9 C14 C13 121.3(10) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C4 C5 118.7(11) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C12 C13 C14 120.4(10) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
N4 C15 C16 117.8(8) . . ?
N4 C15 C8 122.9(7) . . ?
C16 C15 C8 119.2(7) . . ?
C16 C21 C20 120.3(9) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C11 C10 C9 119.8(10) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N6 C28 C27 122.8(10) . . ?
N6 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C4 C3 C2 119.7(11) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C1 C2 C3 118.0(11) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
N1 C1 C2 124.6(11) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C19 C18 C17 118.8(9) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C10 C11 C12 121.4(11) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C19 C20 C21 120.0(9) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C29 O1 H1O 116(2) . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         2.106
_refine_diff_density_min         -2.964
_refine_diff_density_rms         0.193
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1046014'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_5                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.860 Note  
RESPONSE: The quality of the data was poor due to the crystal quality. 
The crystal is very weakly diffracting, so that a large proportion of 
essentially "unobserved" reflections were used in the refinement. 
In spite of this, the model is determined with sufficient dertanty, 
as the data/parameter ratio is above 16.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H48 Br8 Hg4 N12'
_chemical_formula_weight         2330.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.5360(4)
_cell_length_b                   10.9904(4)
_cell_length_c                   15.8293(6)
_cell_angle_alpha                86.580(4)
_cell_angle_beta                 73.062(3)
_cell_angle_gamma                78.506(6)
_cell_volume                     1555.19(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    675
_cell_measurement_theta_min      3.9990
_cell_measurement_theta_max      37.2120
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.17


_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068.0
_exptl_absorpt_coefficient_mu    15.028
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_T_max  0.249
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Oxford Diffraction Xcalibur CCD
diffractometer
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11042
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.01
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5845
_reflns_number_gt                4466
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis-CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement       'CrysAlis-RED (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis-RED (Oxford Diffraction, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0570P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5845
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0983
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br3 Br 0.65241(9) 0.34967(7) -0.02008(5) 0.03961(19) Uani 1 1 d . . .
Br4 Br 0.01237(13) 0.22265(9) 0.32887(7) 0.0615(3) Uani 1 1 d . . .
Br5 Br 0.21282(10) 0.52860(7) 0.26214(6) 0.0489(2) Uani 1 1 d . . .
Br6 Br 0.17027(15) 0.40118(14) 0.53000(8) 0.0940(5) Uani 1 1 d . . .
C1 C 0.1224(10) 0.3947(8) 0.0905(6) 0.042(2) Uani 1 1 d . . .
C2 C -0.0016(10) 0.3586(8) 0.0782(6) 0.044(2) Uani 1 1 d . . .
C3 C -0.0073(10) 0.2391(8) 0.0789(6) 0.049(2) Uani 1 1 d . . .
C4 C 0.1133(9) 0.1521(7) 0.0883(6) 0.0407(19) Uani 1 1 d . . .
C5 C 0.2359(9) 0.1920(6) 0.0994(5) 0.0316(16) Uani 1 1 d . . .
C6 C 0.3675(9) 0.1021(6) 0.1114(5) 0.0295(16) Uani 1 1 d . . .
C7 C 0.3775(10) -0.0346(7) 0.0972(6) 0.043(2) Uani 1 1 d . . .
C8 C 0.4842(8) 0.0890(6) 0.2996(5) 0.0273(15) Uani 1 1 d . . .
C9 C 0.4067(8) -0.0079(6) 0.3455(5) 0.0299(16) Uani 1 1 d . . .
C10 C 0.2946(11) 0.0168(8) 0.4260(6) 0.046(2) Uani 1 1 d . . .
C11 C 0.2166(12) -0.0731(9) 0.4665(6) 0.056(2) Uani 1 1 d . . .
C12 C 0.2483(11) -0.1897(8) 0.4292(7) 0.053(2) Uani 1 1 d . . .
C13 C 0.3610(12) -0.2162(8) 0.3505(7) 0.058(3) Uani 1 1 d . . .
C14 C 0.4376(10) -0.1268(7) 0.3112(6) 0.042(2) Uani 1 1 d . . .
C15 C 0.6114(8) 0.0517(6) 0.2168(5) 0.0248(15) Uani 1 1 d . . .
C16 C 0.7563(8) -0.0179(6) 0.2245(5) 0.0305(16) Uani 1 1 d . . .
C17 C 0.7830(11) -0.0352(7) 0.3054(7) 0.048(2) Uani 1 1 d . . .
C18 C 0.9188(13) -0.0988(9) 0.3124(9) 0.064(3) Uani 1 1 d . . .
C19 C 1.0251(11) -0.1513(8) 0.2405(9) 0.062(3) Uani 1 1 d . . .
C20 C 0.9995(11) -0.1365(8) 0.1577(8) 0.057(3) Uani 1 1 d . . .
C21 C 0.8647(9) -0.0697(7) 0.1501(6) 0.0381(18) Uani 1 1 d . . .
C22 C 0.5745(9) 0.3570(7) 0.3095(5) 0.0335(17) Uani 1 1 d . . .
C23 C 0.5835(14) 0.3385(10) 0.4027(6) 0.064(3) Uani 1 1 d . . .
C24 C 0.6357(9) 0.4583(6) 0.2562(5) 0.0319(17) Uani 1 1 d . . .
C25 C 0.7329(11) 0.5191(7) 0.2788(6) 0.046(2) Uani 1 1 d . . .
C26 C 0.7823(12) 0.6164(8) 0.2284(7) 0.056(3) Uani 1 1 d . . .
C27 C 0.7355(11) 0.6502(7) 0.1557(6) 0.048(2) Uani 1 1 d . . .
C28 C 0.6413(9) 0.5860(7) 0.1355(5) 0.0377(18) Uani 1 1 d . . .
H1 H 0.1238 0.4789 0.0918 0.050 Uiso 1 1 calc R . .
H2 H -0.0804 0.4181 0.0696 0.053 Uiso 1 1 calc R . .
H3 H -0.0917 0.2141 0.0731 0.058 Uiso 1 1 calc R . .
H4 H 0.1124 0.0677 0.0872 0.049 Uiso 1 1 calc R . .
H7A H 0.3529 -0.0455 0.0439 0.065 Uiso 1 1 calc R . .
H7B H 0.3087 -0.0668 0.1463 0.065 Uiso 1 1 calc R . .
H7C H 0.4772 -0.0783 0.0925 0.065 Uiso 1 1 calc R . .
H10 H 0.2732 0.0946 0.4520 0.055 Uiso 1 1 calc R . .
H11 H 0.1418 -0.0555 0.5194 0.067 Uiso 1 1 calc R . .
H12 H 0.1944 -0.2500 0.4567 0.064 Uiso 1 1 calc R . .
H13 H 0.3836 -0.2945 0.3251 0.070 Uiso 1 1 calc R . .
H14 H 0.5141 -0.1459 0.2591 0.051 Uiso 1 1 calc R . .
H17 H 0.7088 -0.0038 0.3559 0.058 Uiso 1 1 calc R . .
H18 H 0.9377 -0.1058 0.3671 0.077 Uiso 1 1 calc R . .
H19 H 1.1151 -0.1972 0.2462 0.074 Uiso 1 1 calc R . .
H20 H 1.0728 -0.1714 0.1079 0.069 Uiso 1 1 calc R . .
H21 H 0.8468 -0.0595 0.0952 0.046 Uiso 1 1 calc R . .
H23A H 0.5187 0.2835 0.4331 0.096 Uiso 1 1 calc R . .
H23B H 0.5533 0.4171 0.4325 0.096 Uiso 1 1 calc R . .
H23C H 0.6844 0.3033 0.4020 0.096 Uiso 1 1 calc R . .
H25 H 0.7650 0.4941 0.3283 0.056 Uiso 1 1 calc R . .
H26 H 0.8469 0.6584 0.2437 0.067 Uiso 1 1 calc R . .
H27 H 0.7671 0.7159 0.1204 0.057 Uiso 1 1 calc R . .
H28 H 0.6099 0.6092 0.0855 0.045 Uiso 1 1 calc R . .
Hg1 Hg 0.44517(3) 0.37578(3) 0.133824(19) 0.03244(10) Uani 1 1 d . . .
Hg2 Hg 0.11135(5) 0.37768(4) 0.38993(2) 0.06091(14) Uani 1 1 d . . .
N1 N 0.2396(7) 0.3122(5) 0.1006(4) 0.0328(14) Uani 1 1 d . . .
N2 N 0.4626(7) 0.1477(5) 0.1347(4) 0.0298(14) Uani 1 1 d . . .
N3 N 0.5946(7) 0.0733(5) 0.1397(4) 0.0315(14) Uani 1 1 d . . .
N4 N 0.4410(7) 0.2014(5) 0.3267(4) 0.0313(14) Uani 1 1 d . . .
N5 N 0.5155(7) 0.2877(5) 0.2737(4) 0.0307(14) Uani 1 1 d . . .
N6 N 0.5928(7) 0.4932(5) 0.1830(4) 0.0278(13) Uani 1 1 d . . .


_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
Hg1 N6 2.395(5) . ?
Hg1 N1 2.408(6) . ?
Hg1 N2 2.478(6) . ?
Hg1 N5 2.576(6) . ?
Hg1 Br3 2.6410(9) . ?
Hg1 Br5 2.8561(9) . ?
Hg2 Br4 2.4693(10) . ?
Hg2 Br6 2.4800(10) . ?
Hg2 Br5 2.6226(10) . ?
N5 C22 1.275(9) . ?
N5 N4 1.391(9) . ?
N1 C1 1.334(10) . ?
N1 C5 1.330(9) . ?
N3 C15 1.279(9) . ?
N3 N2 1.377(8) . ?
N2 C6 1.268(9) . ?
N6 C28 1.310(10) . ?
N6 C24 1.348(9) . ?
N4 C8 1.280(8) . ?
C9 C14 1.388(10) . ?
C9 C10 1.405(12) . ?
C9 C8 1.455(10) . ?
C8 C15 1.516(10) . ?
C15 C16 1.475(10) . ?
C28 C27 1.361(11) . ?
C22 C24 1.467(11) . ?
C22 C23 1.501(11) . ?
C5 C4 1.388(11) . ?
C5 C6 1.486(10) . ?
C6 C7 1.513(9) . ?
C4 C3 1.380(11) . ?
C24 C25 1.378(10) . ?
C16 C17 1.372(11) . ?
C16 C21 1.384(12) . ?
C2 C3 1.325(12) . ?
C2 C1 1.386(12) . ?
C21 C20 1.382(12) . ?
C14 C13 1.355(13) . ?
C25 C26 1.371(13) . ?
C10 C11 1.371(13) . ?
C27 C26 1.359(13) . ?
C13 C12 1.390(15) . ?
C17 C18 1.375(12) . ?
C12 C11 1.383(12) . ?
C18 C19 1.353(17) . ?
C20 C19 1.396(16) . ?

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
N6 Hg1 N1 162.63(19) . . ?
N6 Hg1 N2 128.82(19) . . ?
N1 Hg1 N2 66.11(19) . . ?
N6 Hg1 N5 66.03(19) . . ?
N1 Hg1 N5 118.4(2) . . ?
N2 Hg1 N5 71.92(17) . . ?
N6 Hg1 Br3 88.28(15) . . ?
N1 Hg1 Br3 102.31(16) . . ?
N2 Hg1 Br3 87.63(15) . . ?
N5 Hg1 Br3 119.08(15) . . ?
N6 Hg1 Br5 80.78(14) . . ?
N1 Hg1 Br5 83.35(15) . . ?
N2 Hg1 Br5 120.57(15) . . ?
N5 Hg1 Br5 81.34(13) . . ?
Br3 Hg1 Br5 150.39(3) . . ?
Br4 Hg2 Br6 135.41(5) . . ?
Br4 Hg2 Br5 108.28(3) . . ?
Br6 Hg2 Br5 115.45(5) . . ?
Hg2 Br5 Hg1 105.48(3) . . ?
C22 N5 N4 118.0(6) . . ?
C22 N5 Hg1 115.8(5) . . ?
N4 N5 Hg1 120.9(4) . . ?
C1 N1 C5 118.6(7) . . ?
C1 N1 Hg1 121.6(5) . . ?
C5 N1 Hg1 119.6(5) . . ?
C15 N3 N2 116.9(6) . . ?
C6 N2 N3 120.2(6) . . ?
C6 N2 Hg1 119.9(5) . . ?
N3 N2 Hg1 118.0(4) . . ?
C28 N6 C24 119.6(6) . . ?
C28 N6 Hg1 120.1(5) . . ?
C24 N6 Hg1 120.1(5) . . ?
C8 N4 N5 115.6(6) . . ?
C14 C9 C10 117.4(8) . . ?
C14 C9 C8 121.9(7) . . ?
C10 C9 C8 120.7(6) . . ?
N4 C8 C9 120.6(7) . . ?
N4 C8 C15 122.2(7) . . ?
C9 C8 C15 117.1(6) . . ?
N3 C15 C16 118.6(7) . . ?
N3 C15 C8 121.7(6) . . ?
C16 C15 C8 119.6(6) . . ?
N6 C28 C27 123.3(8) . . ?
N5 C22 C24 117.7(6) . . ?
N5 C22 C23 122.8(8) . . ?
C24 C22 C23 119.5(7) . . ?
N1 C5 C4 121.3(7) . . ?
N1 C5 C6 117.5(6) . . ?
C4 C5 C6 121.3(6) . . ?
N2 C6 C5 116.1(6) . . ?
N2 C6 C7 125.0(7) . . ?
C5 C6 C7 118.9(6) . . ?
C3 C4 C5 119.2(7) . . ?
N6 C24 C25 119.4(7) . . ?
N6 C24 C22 117.9(6) . . ?
C25 C24 C22 122.6(7) . . ?
C17 C16 C21 119.5(7) . . ?
C17 C16 C15 120.6(7) . . ?
C21 C16 C15 119.9(7) . . ?
C3 C2 C1 119.8(8) . . ?
C20 C21 C16 119.8(8) . . ?
N1 C1 C2 122.0(7) . . ?
C13 C14 C9 122.7(9) . . ?
C24 C25 C26 120.2(8) . . ?
C11 C10 C9 120.3(8) . . ?
C2 C3 C4 119.2(8) . . ?
C26 C27 C28 118.6(9) . . ?
C14 C13 C12 119.3(8) . . ?
C18 C17 C16 120.5(9) . . ?
C13 C12 C11 119.7(8) . . ?
C27 C26 C25 118.9(8) . . ?
C10 C11 C12 120.5(9) . . ?
C19 C18 C17 120.6(10) . . ?
C21 C20 C19 119.7(10) . . ?
C18 C19 C20 119.8(8) . . ?

_diffrn_measured_fraction_theta_max 0.860
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.860
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.178
####################################################################### 
# 
# 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_L1
_database_code_depnum_ccdc_archive 'CCDC 1046015'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 N6'
_chemical_formula_weight         416.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.3079(4)
_cell_length_b                   18.8288(7)
_cell_length_c                   11.5821(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.811(2)
_cell_angle_gamma                90.00
_cell_volume                     2162.87(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26908
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         30.39
_reflns_number_total             6510
_reflns_number_gt                3839
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.2969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0087(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6510
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.06634(13) 0.35158(7) 0.53199(11) 0.0666(3) Uani 1 1 d . . .
N2 N 0.33120(10) 0.22900(5) 0.59661(9) 0.0462(3) Uani 1 1 d . . .
N3 N 0.39689(10) 0.19335(5) 0.70282(9) 0.0428(2) Uani 1 1 d . . .
N4 N 0.05635(11) -0.09263(6) 0.49770(10) 0.0551(3) Uani 1 1 d . . .
N5 N 0.30761(11) 0.03877(6) 0.56612(9) 0.0485(3) Uani 1 1 d . . .
N6 N 0.38494(10) 0.07014(5) 0.49752(9) 0.0456(2) Uani 1 1 d . . .
C1 C -0.01465(17) 0.38601(10) 0.43960(16) 0.0810(5) Uani 1 1 d . . .
H1 H -0.0876 0.4105 0.4529 0.097 Uiso 1 1 calc R . .
C2 C 0.00201(18) 0.38774(9) 0.32731(15) 0.0743(5) Uani 1 1 d . . .
H2 H -0.0582 0.4123 0.2658 0.089 Uiso 1 1 calc R . .
C3 C 0.10853(18) 0.35284(9) 0.30736(14) 0.0726(4) Uani 1 1 d . . .
H3 H 0.1243 0.3540 0.2320 0.087 Uiso 1 1 calc R . .
C4 C 0.19298(15) 0.31576(7) 0.39939(12) 0.0567(3) Uani 1 1 d . . .
H4 H 0.2661 0.2909 0.3873 0.068 Uiso 1 1 calc R . .
C5 C 0.16786(12) 0.31595(6) 0.50957(11) 0.0432(3) Uani 1 1 d . . .
C6 C 0.25022(12) 0.27571(6) 0.61094(11) 0.0445(3) Uani 1 1 d . . .
H6 H 0.2425 0.2849 0.6877 0.053 Uiso 1 1 calc R . .
C7 C 0.46091(11) 0.13852(6) 0.68173(10) 0.0386(3) Uani 1 1 d . . .
C8 C 0.53725(11) 0.09493(6) 0.78240(10) 0.0400(3) Uani 1 1 d . . .
C9 C 0.54798(13) 0.11423(7) 0.89998(11) 0.0517(3) Uani 1 1 d . . .
H9 H 0.5076 0.1558 0.9162 0.062 Uiso 1 1 calc R . .
C10 C 0.61840(15) 0.07187(9) 0.99289(12) 0.0644(4) Uani 1 1 d . . .
H10 H 0.6245 0.0849 1.0717 0.077 Uiso 1 1 calc R . .
C11 C 0.67940(15) 0.01089(8) 0.97049(13) 0.0644(4) Uani 1 1 d . . .
H11 H 0.7261 -0.0176 1.0338 0.077 Uiso 1 1 calc R . .
C12 C 0.67161(15) -0.00797(8) 0.85520(13) 0.0628(4) Uani 1 1 d . . .
H12 H 0.7147 -0.0489 0.8400 0.075 Uiso 1 1 calc R . .
C13 C 0.60027(14) 0.03334(7) 0.76127(12) 0.0518(3) Uani 1 1 d . . .
H13 H 0.5944 0.0197 0.6828 0.062 Uiso 1 1 calc R . .
C14 C 0.65815(14) 0.19704(7) 0.57118(13) 0.0535(3) Uani 1 1 d . . .
H14 H 0.6685 0.2008 0.6533 0.064 Uiso 1 1 calc R . .
C15 C 0.74642(16) 0.23202(8) 0.52053(16) 0.0667(4) Uani 1 1 d . . .
H15 H 0.8162 0.2591 0.5683 0.080 Uiso 1 1 calc R . .
C16 C 0.73114(17) 0.22685(8) 0.39990(15) 0.0670(4) Uani 1 1 d . . .
H16 H 0.7899 0.2508 0.3652 0.080 Uiso 1 1 calc R . .
C17 C 0.62988(17) 0.18661(8) 0.33035(14) 0.0650(4) Uani 1 1 d . . .
H17 H 0.6203 0.1831 0.2484 0.078 Uiso 1 1 calc R . .
C18 C 0.54200(15) 0.15128(7) 0.37995(12) 0.0542(3) Uani 1 1 d . . .
H18 H 0.4736 0.1237 0.3316 0.065 Uiso 1 1 calc R . .
C19 C 0.55458(12) 0.15640(6) 0.50165(10) 0.0418(3) Uani 1 1 d . . .
C20 C 0.46162(12) 0.11884(6) 0.55629(10) 0.0394(3) Uani 1 1 d . . .
C21 C 0.22825(12) -0.00846(6) 0.51051(11) 0.0444(3) Uani 1 1 d . . .
H21 H 0.2241 -0.0180 0.4308 0.053 Uiso 1 1 calc R . .
C22 C 0.14312(12) -0.04820(6) 0.56877(11) 0.0436(3) Uani 1 1 d . . .
C23 C 0.15265(15) -0.04050(8) 0.68869(12) 0.0605(4) Uani 1 1 d . . .
H23 H 0.2138 -0.0086 0.7355 0.073 Uiso 1 1 calc R . .
C24 C 0.07110(18) -0.08033(9) 0.73815(15) 0.0752(5) Uani 1 1 d . . .
H24 H 0.0760 -0.0762 0.8192 0.090 Uiso 1 1 calc R . .
C25 C -0.01722(16) -0.12607(9) 0.66735(17) 0.0733(5) Uani 1 1 d . . .
H25 H -0.0737 -0.1540 0.6990 0.088 Uiso 1 1 calc R . .
C26 C -0.02162(15) -0.13032(8) 0.54933(16) 0.0686(4) Uani 1 1 d . . .
H26 H -0.0831 -0.1616 0.5015 0.082 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.3269(16) . ?
N1 C1 1.3325(19) . ?
N2 C6 1.2543(15) . ?
N2 N3 1.4030(14) . ?
N3 C7 1.2840(14) . ?
N4 C26 1.3300(19) . ?
N4 C22 1.3327(15) . ?
N5 C21 1.2600(15) . ?
N5 N6 1.4003(14) . ?
N6 C20 1.2790(14) . ?
C1 C2 1.358(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.352(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.3694(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.4596(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.4672(16) . ?
C7 C20 1.5013(16) . ?
C8 C13 1.3832(17) . ?
C8 C9 1.3845(17) . ?
C9 C10 1.3768(19) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.3759(18) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.3773(19) . ?
C14 C19 1.3803(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.362(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.3831(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.4661(17) . ?
C21 C22 1.4519(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.3732(18) . ?
C23 C24 1.364(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.355(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.358(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

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
C5 N1 C1 116.34(13) . . ?
C6 N2 N3 113.52(10) . . ?
C7 N3 N2 111.60(9) . . ?
C26 N4 C22 116.32(13) . . ?
C21 N5 N6 113.47(10) . . ?
C20 N6 N5 111.42(10) . . ?
N1 C1 C2 124.46(15) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 118.19(14) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.22(14) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.85(13) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 122.90(12) . . ?
N1 C5 C6 114.95(11) . . ?
C4 C5 C6 122.14(11) . . ?
N2 C6 C5 121.31(11) . . ?
N2 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N3 C7 C8 119.39(10) . . ?
N3 C7 C20 121.39(10) . . ?
C8 C7 C20 119.21(10) . . ?
C13 C8 C9 118.59(11) . . ?
C13 C8 C7 120.30(11) . . ?
C9 C8 C7 121.11(11) . . ?
C10 C9 C8 120.03(13) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.66(14) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.83(13) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.23(14) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.64(13) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C15 C14 C19 120.81(13) . . ?
C15 C14 H14 119.6 . . ?
C19 C14 H14 119.6 . . ?
C16 C15 C14 119.74(15) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.05(14) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.66(14) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 120.29(14) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 118.43(12) . . ?
C14 C19 C20 120.54(11) . . ?
C18 C19 C20 121.03(12) . . ?
N6 C20 C19 119.87(10) . . ?
N6 C20 C7 121.79(11) . . ?
C19 C20 C7 118.34(10) . . ?
N5 C21 C22 121.10(11) . . ?
N5 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
N4 C22 C23 122.82(12) . . ?
N4 C22 C21 115.18(11) . . ?
C23 C22 C21 122.00(11) . . ?
C24 C23 C22 118.97(14) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 C23 119.00(15) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 118.64(15) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N4 C26 C25 124.25(14) . . ?
N4 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?

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
C6 N2 N3 C7 169.06(11) . . . . ?
C21 N5 N6 C20 178.46(10) . . . . ?
C5 N1 C1 C2 -1.3(3) . . . . ?
N1 C1 C2 C3 -0.7(3) . . . . ?
C1 C2 C3 C4 1.7(3) . . . . ?
C2 C3 C4 C5 -0.9(2) . . . . ?
C1 N1 C5 C4 2.2(2) . . . . ?
C1 N1 C5 C6 -176.80(14) . . . . ?
C3 C4 C5 N1 -1.2(2) . . . . ?
C3 C4 C5 C6 177.75(13) . . . . ?
N3 N2 C6 C5 -177.03(10) . . . . ?
N1 C5 C6 N2 165.49(12) . . . . ?
C4 C5 C6 N2 -13.55(19) . . . . ?
N2 N3 C7 C8 179.29(9) . . . . ?
N2 N3 C7 C20 0.53(15) . . . . ?
N3 C7 C8 C13 176.16(11) . . . . ?
C20 C7 C8 C13 -5.05(16) . . . . ?
N3 C7 C8 C9 -3.86(17) . . . . ?
C20 C7 C8 C9 174.93(11) . . . . ?
C13 C8 C9 C10 -1.04(19) . . . . ?
C7 C8 C9 C10 178.98(12) . . . . ?
C8 C9 C10 C11 0.6(2) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C10 C11 C12 C13 -1.3(2) . . . . ?
C11 C12 C13 C8 0.9(2) . . . . ?
C9 C8 C13 C12 0.27(19) . . . . ?
C7 C8 C13 C12 -179.75(12) . . . . ?
C19 C14 C15 C16 0.3(2) . . . . ?
C14 C15 C16 C17 -0.7(2) . . . . ?
C15 C16 C17 C18 0.4(2) . . . . ?
C16 C17 C18 C19 0.4(2) . . . . ?
C15 C14 C19 C18 0.39(19) . . . . ?
C15 C14 C19 C20 179.51(12) . . . . ?
C17 C18 C19 C14 -0.75(19) . . . . ?
C17 C18 C19 C20 -179.86(12) . . . . ?
N5 N6 C20 C19 177.71(10) . . . . ?
N5 N6 C20 C7 -1.52(15) . . . . ?
C14 C19 C20 N6 -165.32(11) . . . . ?
C18 C19 C20 N6 13.78(17) . . . . ?
C14 C19 C20 C7 13.93(16) . . . . ?
C18 C19 C20 C7 -166.97(11) . . . . ?
N3 C7 C20 N6 -100.17(14) . . . . ?
C8 C7 C20 N6 81.06(14) . . . . ?
N3 C7 C20 C19 80.59(14) . . . . ?
C8 C7 C20 C19 -98.17(12) . . . . ?
N6 N5 C21 C22 178.10(10) . . . . ?
C26 N4 C22 C23 -0.45(19) . . . . ?
C26 N4 C22 C21 179.18(12) . . . . ?
N5 C21 C22 N4 174.98(11) . . . . ?
N5 C21 C22 C23 -5.38(19) . . . . ?
N4 C22 C23 C24 0.7(2) . . . . ?
C21 C22 C23 C24 -178.95(13) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C22 N4 C26 C25 -0.1(2) . . . . ?
C24 C25 C26 N4 0.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.39
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.029
####################################################################### 
# 
# 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_L2
_database_code_depnum_ccdc_archive 'CCDC 1046016'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 N6'
_chemical_formula_sum            'C28 H24 N6'
_chemical_formula_weight         444.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.6825(15)
_cell_length_b                   11.376(2)
_cell_length_c                   12.377(2)
_cell_angle_alpha                74.062(3)
_cell_angle_beta                 76.504(3)
_cell_angle_gamma                66.011(3)
_cell_volume                     1186.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4625
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      31.0

_exptl_crystal_description       prisms
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21324
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5436
_reflns_number_gt                3895
_reflns_threshold_expression     >2sigma(I)




_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'

_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?








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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0281P)²+0.0386P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0163(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5436
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.68661(13) 0.10873(11) 0.17238(10) 0.0174(3) Uani 1 1 d . . .
C2 C 0.52570(12) 0.15651(11) 0.15368(10) 0.0174(3) Uani 1 1 d . . .
C3 C 0.48915(13) 0.13261(11) 0.06173(10) 0.0206(3) Uani 1 1 d . . .
H3 H 0.5683 0.0887 0.0086 0.025 Uiso 1 1 calc R . .
C4 C 0.33828(13) 0.17231(12) 0.04707(11) 0.0238(3) Uani 1 1 d . . .
H4 H 0.3144 0.1550 -0.0158 0.029 Uiso 1 1 calc R . .
C5 C 0.22178(13) 0.23710(12) 0.12349(11) 0.0227(3) Uani 1 1 d . . .
H5 H 0.1183 0.2634 0.1136 0.027 Uiso 1 1 calc R . .
C6 C 0.25696(13) 0.26328(12) 0.21424(10) 0.0247(3) Uani 1 1 d . . .
H6 H 0.1775 0.3084 0.2665 0.030 Uiso 1 1 calc R . .
C7 C 0.40851(13) 0.22370(12) 0.22917(10) 0.0229(3) Uani 1 1 d . . .
H7 H 0.4322 0.2426 0.2913 0.028 Uiso 1 1 calc R . .
C8 C 0.72703(12) 0.15897(11) 0.25672(10) 0.0180(3) Uani 1 1 d . . .
C9 C 0.76187(12) 0.28057(11) 0.21607(10) 0.0186(3) Uani 1 1 d . . .
C10 C 0.80299(13) 0.33085(12) 0.28923(11) 0.0224(3) Uani 1 1 d . . .
H10 H 0.8070 0.2878 0.3666 0.027 Uiso 1 1 calc R . .
C11 C 0.83808(13) 0.44332(12) 0.24968(11) 0.0248(3) Uani 1 1 d . . .
H11 H 0.8658 0.4772 0.3000 0.030 Uiso 1 1 calc R . .
C12 C 0.83266(13) 0.50625(12) 0.13676(11) 0.0262(3) Uani 1 1 d . . .
H12 H 0.8576 0.5828 0.1096 0.031 Uiso 1 1 calc R . .
C13 C 0.79104(13) 0.45788(12) 0.06367(11) 0.0255(3) Uani 1 1 d . . .
H13 H 0.7863 0.5018 -0.0134 0.031 Uiso 1 1 calc R . .
C14 C 0.75616(13) 0.34515(12) 0.10268(10) 0.0219(3) Uani 1 1 d . . .
H14 H 0.7283 0.3118 0.0520 0.026 Uiso 1 1 calc R . .
C15 C 1.01797(13) -0.13310(12) 0.15664(10) 0.0209(3) Uani 1 1 d . . .
C16 C 0.96370(15) -0.23716(13) 0.15151(13) 0.0350(4) Uani 1 1 d . . .
H16A H 0.8734 -0.2344 0.2082 0.052 Uiso 1 1 calc R . .
H16B H 1.0448 -0.3236 0.1673 0.052 Uiso 1 1 calc R . .
H16C H 0.9374 -0.2216 0.0757 0.052 Uiso 1 1 calc R . .
C17 C 1.17501(13) -0.17159(12) 0.18248(10) 0.0206(3) Uani 1 1 d . . .
C18 C 1.21592(14) -0.08514(12) 0.21700(10) 0.0239(3) Uani 1 1 d . . .
H18 H 1.1443 0.0004 0.2236 0.029 Uiso 1 1 calc R . .
C19 C 1.36249(14) -0.12566(13) 0.24164(11) 0.0278(3) Uani 1 1 d . . .
H19 H 1.3932 -0.0687 0.2658 0.033 Uiso 1 1 calc R . .
C20 C 1.46363(14) -0.25080(13) 0.23042(11) 0.0282(3) Uani 1 1 d . . .
H20 H 1.5651 -0.2813 0.2465 0.034 Uiso 1 1 calc R . .
C21 C 1.41393(14) -0.33027(13) 0.19531(11) 0.0285(3) Uani 1 1 d . . .
H21 H 1.4843 -0.4157 0.1872 0.034 Uiso 1 1 calc R . .
C22 C 0.78474(13) -0.11674(12) 0.44396(10) 0.0215(3) Uani 1 1 d . . .
C23 C 0.93098(15) -0.13129(13) 0.47622(12) 0.0354(4) Uani 1 1 d . . .
H23A H 0.9429 -0.0460 0.4546 0.053 Uiso 1 1 calc R . .
H23B H 1.0166 -0.1944 0.4368 0.053 Uiso 1 1 calc R . .
H23C H 0.9295 -0.1630 0.5584 0.053 Uiso 1 1 calc R . .
C24 C 0.73577(14) -0.23176(12) 0.47805(10) 0.0224(3) Uani 1 1 d . . .
C25 C 0.58906(15) -0.21713(13) 0.46905(10) 0.0262(3) Uani 1 1 d . . .
H25 H 0.5184 -0.1338 0.4392 0.031 Uiso 1 1 calc R . .
C26 C 0.54758(16) -0.32652(14) 0.50454(11) 0.0313(3) Uani 1 1 d . . .
H26 H 0.4480 -0.3193 0.4994 0.038 Uiso 1 1 calc R . .
C27 C 0.65343(17) -0.44567(14) 0.54734(12) 0.0356(4) Uani 1 1 d . . .
H27 H 0.6283 -0.5222 0.5724 0.043 Uiso 1 1 calc R . .
C28 C 0.79670(17) -0.45151(13) 0.55305(12) 0.0376(4) Uani 1 1 d . . .
H28 H 0.8692 -0.5341 0.5823 0.045 Uiso 1 1 calc R . .
N1 N 0.78934(11) 0.02294(10) 0.11776(8) 0.0209(2) Uani 1 1 d . . .
N2 N 0.93665(11) -0.00995(10) 0.14261(8) 0.0215(2) Uani 1 1 d . . .
N3 N 0.73656(11) 0.09839(9) 0.36051(8) 0.0214(2) Uani 1 1 d . . .
N4 N 0.69498(11) -0.01206(10) 0.38752(8) 0.0229(2) Uani 1 1 d . . .
N5 N 1.27177(11) -0.29372(10) 0.17200(9) 0.0251(2) Uani 1 1 d . . .
N6 N 0.83973(12) -0.34710(10) 0.51960(9) 0.0311(3) Uani 1 1 d . . .


_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
C1 N1 1.2877(14) . ?
C1 C2 1.4788(15) . ?
C1 C8 1.5066(16) . ?
C2 C3 1.3895(16) . ?
C2 C7 1.3917(16) . ?
C3 C4 1.3831(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.3853(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.3825(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.3906(16) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N3 1.2850(14) . ?
C8 C9 1.4828(16) . ?
C9 C10 1.3941(16) . ?
C9 C14 1.3961(16) . ?
C10 C11 1.3871(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.3867(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.3810(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.3885(16) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N2 1.2830(15) . ?
C15 C17 1.4882(16) . ?
C15 C16 1.4981(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N5 1.3449(15) . ?
C17 C18 1.3904(17) . ?
C18 C19 1.3829(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.3843(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.3801(18) . ?
C20 H20 0.9500 . ?
C21 N5 1.3435(15) . ?
C21 H21 0.9500 . ?
C22 N4 1.2830(15) . ?
C22 C24 1.4909(16) . ?
C22 C23 1.4930(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N6 1.3403(16) . ?
C24 C25 1.3891(17) . ?
C25 C26 1.3880(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.3776(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.3791(19) . ?
C27 H27 0.9500 . ?
C28 N6 1.3446(16) . ?
C28 H28 0.9500 . ?
N1 N2 1.4059(13) . ?
N3 N4 1.4038(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 119.33(11) . . ?
N1 C1 C8 121.15(10) . . ?
C2 C1 C8 119.51(10) . . ?
C3 C2 C7 119.04(11) . . ?
C3 C2 C1 120.45(11) . . ?
C7 C2 C1 120.50(11) . . ?
C4 C3 C2 120.40(11) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.42(12) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.65(11) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.10(12) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 120.37(11) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
N3 C8 C9 119.48(11) . . ?
N3 C8 C1 122.46(10) . . ?
C9 C8 C1 118.03(10) . . ?
C10 C9 C14 119.09(11) . . ?
C10 C9 C8 120.91(11) . . ?
C14 C9 C8 119.99(11) . . ?
C11 C10 C9 120.37(12) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.00(12) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.15(11) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.12(12) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.27(12) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
N2 C15 C17 115.98(10) . . ?
N2 C15 C16 124.51(11) . . ?
C17 C15 C16 119.48(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 122.93(11) . . ?
N5 C17 C15 116.18(10) . . ?
C18 C17 C15 120.88(11) . . ?
C19 C18 C17 118.93(12) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 118.75(12) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 118.63(11) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
N5 C21 C20 123.76(12) . . ?
N5 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
N4 C22 C24 115.63(10) . . ?
N4 C22 C23 125.49(11) . . ?
C24 C22 C23 118.88(10) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 C25 122.95(11) . . ?
N6 C24 C22 116.11(11) . . ?
C25 C24 C22 120.92(11) . . ?
C26 C25 C24 118.80(12) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 C25 118.81(12) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 118.60(12) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
N6 C28 C27 123.81(13) . . ?
N6 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
C1 N1 N2 112.48(10) . . ?
C15 N2 N1 114.45(10) . . ?
C8 N3 N4 112.97(10) . . ?
C22 N4 N3 115.76(10) . . ?
C21 N5 C17 116.99(11) . . ?
C24 N6 C28 117.01(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -14.08(16) . . . . ?
C8 C1 C2 C3 167.22(10) . . . . ?
N1 C1 C2 C7 164.60(11) . . . . ?
C8 C1 C2 C7 -14.10(16) . . . . ?
C7 C2 C3 C4 -1.54(17) . . . . ?
C1 C2 C3 C4 177.16(10) . . . . ?
C2 C3 C4 C5 0.40(18) . . . . ?
C3 C4 C5 C6 0.66(18) . . . . ?
C4 C5 C6 C7 -0.56(18) . . . . ?
C5 C6 C7 C2 -0.59(18) . . . . ?
C3 C2 C7 C6 1.63(17) . . . . ?
C1 C2 C7 C6 -177.07(10) . . . . ?
N1 C1 C8 N3 -84.85(15) . . . . ?
C2 C1 C8 N3 93.83(14) . . . . ?
N1 C1 C8 C9 93.04(13) . . . . ?
C2 C1 C8 C9 -88.29(13) . . . . ?
N3 C8 C9 C10 -0.78(16) . . . . ?
C1 C8 C9 C10 -178.74(10) . . . . ?
N3 C8 C9 C14 178.16(11) . . . . ?
C1 C8 C9 C14 0.21(16) . . . . ?
C14 C9 C10 C11 -0.16(17) . . . . ?
C8 C9 C10 C11 178.80(10) . . . . ?
C9 C10 C11 C12 -0.13(17) . . . . ?
C10 C11 C12 C13 0.58(18) . . . . ?
C11 C12 C13 C14 -0.74(18) . . . . ?
C12 C13 C14 C9 0.46(18) . . . . ?
C10 C9 C14 C13 -0.01(17) . . . . ?
C8 C9 C14 C13 -178.97(10) . . . . ?
N2 C15 C17 N5 -165.48(11) . . . . ?
C16 C15 C17 N5 16.03(17) . . . . ?
N2 C15 C17 C18 15.46(17) . . . . ?
C16 C15 C17 C18 -163.03(12) . . . . ?
N5 C17 C18 C19 0.12(18) . . . . ?
C15 C17 C18 C19 179.12(11) . . . . ?
C17 C18 C19 C20 0.36(18) . . . . ?
C18 C19 C20 C21 -0.15(18) . . . . ?
C19 C20 C21 N5 -0.6(2) . . . . ?
N4 C22 C24 N6 169.01(11) . . . . ?
C23 C22 C24 N6 -10.57(16) . . . . ?
N4 C22 C24 C25 -12.50(17) . . . . ?
C23 C22 C24 C25 167.91(12) . . . . ?
N6 C24 C25 C26 -0.01(19) . . . . ?
C22 C24 C25 C26 -178.39(11) . . . . ?
C24 C25 C26 C27 -0.04(19) . . . . ?
C25 C26 C27 C28 -0.1(2) . . . . ?
C26 C27 C28 N6 0.3(2) . . . . ?
C2 C1 N1 N2 178.50(9) . . . . ?
C8 C1 N1 N2 -2.82(15) . . . . ?
C17 C15 N2 N1 179.68(9) . . . . ?
C16 C15 N2 N1 -1.91(17) . . . . ?
C1 N1 N2 C15 137.36(11) . . . . ?
C9 C8 N3 N4 177.83(9) . . . . ?
C1 C8 N3 N4 -4.31(15) . . . . ?
C24 C22 N4 N3 176.75(9) . . . . ?
C23 C22 N4 N3 -3.70(18) . . . . ?
C8 N3 N4 C22 134.24(11) . . . . ?
C20 C21 N5 C17 1.01(18) . . . . ?
C18 C17 N5 C21 -0.78(18) . . . . ?
C15 C17 N5 C21 -179.82(10) . . . . ?
C25 C24 N6 C28 0.19(19) . . . . ?
C22 C24 N6 C28 178.64(11) . . . . ?
C27 C28 N6 C24 -0.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.041


# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

