# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_CuCl2(L1)
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_formula_moiety         'C23 H20 Cl2 Cu N4, C3 H7 N O'
_chemical_formula_sum            'C26 H27 Cl2 Cu N5 O'
_chemical_formula_weight         559.96
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5245(6)
_cell_length_b                   10.9766(6)
_cell_length_c                   13.0812(3)
_cell_angle_alpha                66.231(5)
_cell_angle_beta                 83.209(5)
_cell_angle_gamma                83.846(5)
_cell_volume                     1240.15(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5587
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      4.3910
_cell_measurement_theta_min      73.8530
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.484
_exptl_absorpt_coefficient_mu    3.463
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.2448
_exptl_crystal_size_mid          0.0825
_exptl_crystal_size_min          0.0657

_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8013
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.493
_diffrn_reflns_theta_min         3.705
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Agilent Suvernova'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7005
_reflns_number_total             8013
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790
;
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         8013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0791P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0996
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H26A,H26B,H26C} of C26
 At 1.5 times of:
  {H23A,H23B,H23C} of C23, {H22A,H22B,H22C} of C22, {H25A,H25B,H25C} of C25
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C15(H15), C24(H24), C7(H7), C12(H12), C4(H4), C18(H18), C9(H9),
 C17(H17), C13(H13), C21(H21), C2(H2), C3(H3), C20(H20), C14(H14)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C)
;
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24825(3) 0.44220(3) 0.76391(2) 0.01692(11) Uani 1 1 d . . . . .
Cl1 Cl 0.44793(5) 0.26862(5) 0.80597(4) 0.02028(13) Uani 1 1 d . . . . .
Cl2 Cl 0.05050(6) 0.34149(6) 0.85413(5) 0.02803(15) Uani 1 1 d . . . . .
O1 O 0.3158(2) 1.1237(3) 0.20482(17) 0.0462(5) Uani 1 1 d . . . . .
N1 N 0.2920(2) 0.51698(18) 0.87573(15) 0.0183(4) Uani 1 1 d . . . . .
N4 N 0.9170(2) 1.1823(2) 0.25469(17) 0.0304(5) Uani 1 1 d . . . . .
N2 N 0.35680(19) 0.59420(18) 0.66608(15) 0.0163(4) Uani 1 1 d . . . . .
N3 N 0.22041(19) 0.44809(18) 0.60990(15) 0.0180(4) Uani 1 1 d . . . . .
N5 N 0.2437(2) 0.9942(2) 0.12547(18) 0.0280(4) Uani 1 1 d . . . . .
C26 C 0.1778(4) 0.9021(3) 0.2290(3) 0.0481(8) Uani 1 1 d . . . . .
H26A H 0.0775 0.8991 0.2205 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.1860 0.9315 0.2893 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.2252 0.8129 0.2473 0.058 Uiso 1 1 calc GR . . . .
C6 C 0.4205(2) 0.6610(2) 0.71122(17) 0.0162(4) Uani 1 1 d . . . . .
C1 C 0.2478(2) 0.4708(2) 0.98483(19) 0.0225(5) Uani 1 1 d . . . . .
H1 H 0.1860 0.4000 1.0144 0.027 Uiso 1 1 calc R . . . .
C15 C 0.1409(2) 0.3677(2) 0.59021(19) 0.0209(4) Uani 1 1 d . . . . .
H15 H 0.0914 0.3023 0.6517 0.025 Uiso 1 1 calc R . . . .
C24 C 0.3091(3) 1.0959(3) 0.1235(2) 0.0324(6) Uani 1 1 d . . . . .
H24 H 0.3542 1.1515 0.0539 0.039 Uiso 1 1 calc R . . . .
C7 C 0.5113(2) 0.7588(2) 0.64750(18) 0.0175(4) Uani 1 1 d . . . . .
H7 H 0.5563 0.8045 0.6814 0.021 Uiso 1 1 calc R . . . .
C12 C 0.2872(2) 0.5535(2) 0.41268(18) 0.0203(4) Uani 1 1 d . . . . .
H12 H 0.3404 0.6172 0.3525 0.024 Uiso 1 1 calc R . . . .
C4 C 0.4261(2) 0.6748(2) 0.89986(19) 0.0196(4) Uani 1 1 d . . . . .
H4 H 0.4880 0.7455 0.8684 0.024 Uiso 1 1 calc R . . . .
C19 C 0.8292(2) 1.0860(2) 0.32162(18) 0.0204(4) Uani 1 1 d . . . . .
C18 C 0.7516(2) 1.0190(2) 0.27744(18) 0.0220(5) Uani 1 1 d . . . . .
H18 H 0.7645 1.0384 0.1994 0.026 Uiso 1 1 calc R . . . .
C5 C 0.3799(2) 0.6180(2) 0.83351(17) 0.0170(4) Uani 1 1 d . . . . .
C11 C 0.2933(2) 0.5397(2) 0.52267(17) 0.0166(4) Uani 1 1 d . . . . .
C9 C 0.4654(2) 0.7202(2) 0.48582(17) 0.0171(4) Uani 1 1 d . . . . .
H9 H 0.4780 0.7394 0.4078 0.021 Uiso 1 1 calc R . . . .
C17 C 0.6576(2) 0.9264(2) 0.34395(19) 0.0209(4) Uani 1 1 d . . . . .
H17 H 0.6067 0.8842 0.3105 0.025 Uiso 1 1 calc R . . . .
C13 C 0.2013(3) 0.4717(2) 0.39340(19) 0.0235(5) Uani 1 1 d . . . . .
H13 H 0.1925 0.4809 0.3190 0.028 Uiso 1 1 calc R . . . .
C21 C 0.7137(2) 0.9574(2) 0.50482(18) 0.0192(4) Uani 1 1 d . . . . .
H21 H 0.7017 0.9364 0.5831 0.023 Uiso 1 1 calc R . . . .
C2 C 0.2895(2) 0.5230(2) 1.05585(19) 0.0236(5) Uani 1 1 d . . . . .
H2 H 0.2564 0.4884 1.1329 0.028 Uiso 1 1 calc R . . . .
C3 C 0.3801(2) 0.6263(2) 1.01359(19) 0.0223(5) Uani 1 1 d . . . . .
H3 H 0.4102 0.6632 1.0611 0.027 Uiso 1 1 calc R . . . .
C20 C 0.8079(2) 1.0507(2) 0.43900(18) 0.0202(4) Uani 1 1 d . . . . .
H20 H 0.8594 1.0920 0.4728 0.024 Uiso 1 1 calc R . . . .
C8 C 0.5367(2) 0.7906(2) 0.53080(17) 0.0170(4) Uani 1 1 d . . . . .
C16 C 0.6347(2) 0.8922(2) 0.46016(18) 0.0172(4) Uani 1 1 d . . . . .
C22 C 0.9449(3) 1.2118(3) 0.1359(2) 0.0293(5) Uani 1 1 d . . . . .
H22A H 1.0019 1.1371 0.1257 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.9968 1.2930 0.0997 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.8550 1.2254 0.1021 0.044 Uiso 1 1 calc GR . . . .
C23 C 0.9964(3) 1.2507(3) 0.3010(2) 0.0312(5) Uani 1 1 d . . . . .
H23A H 0.9310 1.2918 0.3435 0.047 Uiso 1 1 calc GR . . . .
H23B H 1.0486 1.3200 0.2400 0.047 Uiso 1 1 calc GR . . . .
H23C H 1.0634 1.1866 0.3509 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.3767(2) 0.6227(2) 0.55574(17) 0.0165(4) Uani 1 1 d . . . . .
C14 C 0.1287(3) 0.3770(2) 0.4826(2) 0.0242(5) Uani 1 1 d . . . . .
H14 H 0.0714 0.3191 0.4705 0.029 Uiso 1 1 calc R . . . .
C25 C 0.2421(4) 0.9705(3) 0.0239(3) 0.0458(7) Uani 1 1 d . . . . .
H25A H 0.2960 0.8862 0.0323 0.069 Uiso 1 1 calc GR . . . .
H25B H 0.2851 1.0437 -0.0400 0.069 Uiso 1 1 calc GR . . . .
H25C H 0.1440 0.9655 0.0109 0.069 Uiso 1 1 calc GR . . . .


_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
Cu1 Cl1 2.4851(6) . ?
Cu1 Cl2 2.2431(6) . ?
Cu1 N1 2.0425(19) . ?
Cu1 N2 1.9560(19) . ?
Cu1 N3 2.0374(18) . ?
O1 C24 1.229(3) . ?
N1 C1 1.338(3) . ?
N1 C5 1.354(3) . ?
N4 C19 1.362(3) . ?
N4 C22 1.451(3) . ?
N4 C23 1.450(3) . ?
N2 C6 1.335(3) . ?
N2 C10 1.342(3) . ?
N3 C15 1.338(3) . ?
N3 C11 1.353(3) . ?
N5 C26 1.443(4) . ?
N5 C24 1.325(4) . ?
N5 C25 1.456(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C6 C7 1.379(3) . ?
C6 C5 1.489(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(3) . ?
C24 H24 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.418(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(3) . ?
C12 C13 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C4 C3 1.395(3) . ?
C19 C18 1.407(3) . ?
C19 C20 1.419(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.375(3) . ?
C11 C10 1.485(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.407(3) . ?
C9 C10 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.407(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.378(3) . ?
C21 C16 1.405(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C3 H3 0.9500 . ?
C20 H20 0.9500 . ?
C8 C16 1.469(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C14 H14 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Cu1 Cl1 107.49(2) . . ?
N1 Cu1 Cl1 95.32(5) . . ?
N1 Cu1 Cl2 98.90(6) . . ?
N2 Cu1 Cl1 97.75(5) . . ?
N2 Cu1 Cl2 154.75(6) . . ?
N2 Cu1 N1 78.90(7) . . ?
N2 Cu1 N3 78.75(7) . . ?
N3 Cu1 Cl1 96.55(5) . . ?
N3 Cu1 Cl2 97.43(6) . . ?
N3 Cu1 N1 155.89(8) . . ?
C1 N1 Cu1 126.05(16) . . ?
C1 N1 C5 118.98(19) . . ?
C5 N1 Cu1 114.88(14) . . ?
C19 N4 C22 121.3(2) . . ?
C19 N4 C23 121.2(2) . . ?
C23 N4 C22 117.2(2) . . ?
C6 N2 Cu1 119.44(15) . . ?
C6 N2 C10 120.68(19) . . ?
C10 N2 Cu1 119.62(15) . . ?
C15 N3 Cu1 125.44(15) . . ?
C15 N3 C11 119.19(19) . . ?
C11 N3 Cu1 115.34(14) . . ?
C26 N5 C25 118.8(3) . . ?
C24 N5 C26 120.7(2) . . ?
C24 N5 C25 120.5(2) . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C6 C7 121.68(19) . . ?
N2 C6 C5 112.21(19) . . ?
C7 C6 C5 126.1(2) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(2) . . ?
C2 C1 H1 119.0 . . ?
N3 C15 H15 119.0 . . ?
N3 C15 C14 122.0(2) . . ?
C14 C15 H15 119.0 . . ?
O1 C24 N5 125.1(3) . . ?
O1 C24 H24 117.5 . . ?
N5 C24 H24 117.5 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(2) . . ?
C8 C7 H7 120.3 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C13 C12 C11 118.1(2) . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.9(2) . . ?
C3 C4 H4 120.6 . . ?
N4 C19 C18 121.7(2) . . ?
N4 C19 C20 121.8(2) . . ?
C18 C19 C20 116.5(2) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 C19 121.9(2) . . ?
C17 C18 H18 119.1 . . ?
N1 C5 C6 113.86(18) . . ?
N1 C5 C4 122.0(2) . . ?
C4 C5 C6 124.1(2) . . ?
N3 C11 C12 121.9(2) . . ?
N3 C11 C10 113.84(18) . . ?
C12 C11 C10 124.2(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.69(19) . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.9(2) . . ?
C16 C17 H17 119.1 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C16 122.3(2) . . ?
C16 C21 H21 118.9 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.5(2) . . ?
C3 C2 H2 120.3 . . ?
C4 C3 H3 120.7 . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 H3 120.7 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H20 119.5 . . ?
C7 C8 C16 121.2(2) . . ?
C9 C8 C7 117.3(2) . . ?
C9 C8 C16 121.46(19) . . ?
C17 C16 C8 121.4(2) . . ?
C21 C16 C17 116.4(2) . . ?
C21 C16 C8 122.20(19) . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C10 C11 111.94(18) . . ?
N2 C10 C9 121.23(19) . . ?
C9 C10 C11 126.83(19) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 C15 118.9(2) . . ?
C13 C14 H14 120.6 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 176.16(17) . . . . ?
Cu1 N1 C5 C6 3.7(2) . . . . ?
Cu1 N1 C5 C4 -176.43(16) . . . . ?
Cu1 N2 C6 C7 172.50(15) . . . . ?
Cu1 N2 C6 C5 -8.3(2) . . . . ?
Cu1 N2 C10 C11 7.5(2) . . . . ?
Cu1 N2 C10 C9 -172.97(15) . . . . ?
Cu1 N3 C15 C14 -179.19(16) . . . . ?
Cu1 N3 C11 C12 178.65(15) . . . . ?
Cu1 N3 C11 C10 -2.1(2) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
N4 C19 C18 C17 -176.8(2) . . . . ?
N4 C19 C20 C21 177.0(2) . . . . ?
N2 C6 C7 C8 0.7(3) . . . . ?
N2 C6 C5 N1 2.6(2) . . . . ?
N2 C6 C5 C4 -177.26(19) . . . . ?
N3 C15 C14 C13 0.3(3) . . . . ?
N3 C11 C10 N2 -3.2(2) . . . . ?
N3 C11 C10 C9 177.3(2) . . . . ?
C26 N5 C24 O1 -2.6(4) . . . . ?
C6 N2 C10 C11 -178.42(17) . . . . ?
C6 N2 C10 C9 1.1(3) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C6 C7 C8 C16 -178.74(18) . . . . ?
C1 N1 C5 C6 -179.61(19) . . . . ?
C1 N1 C5 C4 0.3(3) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C15 N3 C11 C12 0.5(3) . . . . ?
C15 N3 C11 C10 179.79(18) . . . . ?
C7 C6 C5 N1 -178.23(19) . . . . ?
C7 C6 C5 C4 1.9(3) . . . . ?
C7 C8 C16 C17 -178.43(19) . . . . ?
C7 C8 C16 C21 3.5(3) . . . . ?
C12 C11 C10 N2 176.04(19) . . . . ?
C12 C11 C10 C9 -3.4(3) . . . . ?
C12 C13 C14 C15 1.5(3) . . . . ?
C19 C18 C17 C16 -0.7(3) . . . . ?
C18 C19 C20 C21 -1.3(3) . . . . ?
C18 C17 C16 C21 -0.3(3) . . . . ?
C18 C17 C16 C8 -178.4(2) . . . . ?
C5 N1 C1 C2 -0.1(3) . . . . ?
C5 C6 C7 C8 -178.42(19) . . . . ?
C5 C4 C3 C2 -0.1(3) . . . . ?
C11 N3 C15 C14 -1.2(3) . . . . ?
C11 C12 C13 C14 -2.1(3) . . . . ?
C9 C8 C16 C17 2.2(3) . . . . ?
C9 C8 C16 C21 -175.85(19) . . . . ?
C13 C12 C11 N3 1.2(3) . . . . ?
C13 C12 C11 C10 -178.04(19) . . . . ?
C3 C4 C5 N1 -0.2(3) . . . . ?
C3 C4 C5 C6 179.71(19) . . . . ?
C20 C19 C18 C17 1.5(3) . . . . ?
C20 C21 C16 C17 0.5(3) . . . . ?
C20 C21 C16 C8 178.60(19) . . . . ?
C8 C9 C10 N2 0.3(3) . . . . ?
C8 C9 C10 C11 179.71(19) . . . . ?
C16 C21 C20 C19 0.3(3) . . . . ?
C22 N4 C19 C18 -5.8(4) . . . . ?
C22 N4 C19 C20 176.1(2) . . . . ?
C23 N4 C19 C18 180.0(2) . . . . ?
C23 N4 C19 C20 1.8(4) . . . . ?
C10 N2 C6 C7 -1.6(3) . . . . ?
C10 N2 C6 C5 177.63(17) . . . . ?
C10 C9 C8 C7 -1.1(3) . . . . ?
C10 C9 C8 C16 178.28(18) . . . . ?
C25 N5 C24 O1 179.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1021539'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_CdCl2(L1)

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C23 H20 Cd Cl2 N4'
_chemical_formula_sum            'C23 H20 Cd Cl2 N4'
_chemical_formula_weight         535.73

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnna

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

_cell_length_a                   27.5775(9)
_cell_length_b                   27.9449(10)
_cell_length_c                   10.4795(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8076.0(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    5233
_cell_measurement_theta_min      2.0890
_cell_measurement_theta_max      24.3150

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      173.01(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            7112
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7112
_reflns_number_gt                4632
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    
;
SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_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)+(0.0821P)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_number_reflns         7112
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_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
Cd1 Cd 0.576462(14) 0.603208(12) 0.57540(3) 0.07009(16) Uani 1 1 d . . .
Cd2 Cd 0.377746(16) 0.7500 0.2500 0.06754(18) Uani 1 2 d S . .
Cl1 Cl 0.59883(6) 0.54419(6) 0.73383(15) 0.1074(5) Uani 1 1 d . . .
Cl2 Cl 0.59670(5) 0.58043(5) 0.35552(13) 0.0834(4) Uani 1 1 d . . .
Cl3 Cl 0.33387(5) 0.74543(6) 0.44910(14) 0.0994(5) Uani 1 1 d . . .
N1 N 0.63688(15) 0.66276(16) 0.6014(4) 0.0793(12) Uani 1 1 d . . .
N2 N 0.54229(13) 0.67834(12) 0.5824(3) 0.0521(8) Uani 1 1 d . . .
N3 N 0.49138(15) 0.59756(13) 0.5814(3) 0.0632(10) Uani 1 1 d . . .
N4 N 0.4126(2) 0.95388(17) 0.5925(4) 0.0962(15) Uani 1 1 d . . .
N5 N 0.40639(13) 0.67137(14) 0.2475(3) 0.0666(10) Uani 1 1 d . . .
N6 N 0.46099(17) 0.7500 0.2500 0.0503(11) Uani 1 2 d S . .
N7 N 0.7679(2) 0.7500 0.2500 0.0776(16) Uani 1 2 d S . .
C1 C 0.6843(2) 0.6521(2) 0.6070(6) 0.1053(19) Uani 1 1 d . . .
H1 H 0.6934 0.6195 0.6148 0.126 Uiso 1 1 calc R . .
C2 C 0.7202(2) 0.6860(2) 0.6021(5) 0.0954(17) Uani 1 1 d . . .
H2 H 0.7535 0.6772 0.6077 0.114 Uiso 1 1 calc R . .
C3 C 0.7070(2) 0.7318(2) 0.5892(5) 0.0863(16) Uani 1 1 d . . .
H3 H 0.7310 0.7561 0.5842 0.104 Uiso 1 1 calc R . .
C4 C 0.6578(2) 0.7437(2) 0.5830(4) 0.0777(14) Uani 1 1 d . . .
H4 H 0.6481 0.7761 0.5736 0.093 Uiso 1 1 calc R . .
C5 C 0.62373(17) 0.70825(18) 0.5906(4) 0.0602(11) Uani 1 1 d . . .
C6 C 0.57052(16) 0.71729(16) 0.5844(3) 0.0527(10) Uani 1 1 d . . .
C7 C 0.55065(17) 0.76289(16) 0.5843(3) 0.0546(11) Uani 1 1 d . . .
H7 H 0.5715 0.7900 0.5857 0.066 Uiso 1 1 calc R . .
C8 C 0.50066(16) 0.76947(15) 0.5821(3) 0.0521(10) Uani 1 1 d . . .
C9 C 0.47270(17) 0.72739(15) 0.5791(3) 0.0556(10) Uani 1 1 d . . .
H9 H 0.4383 0.7296 0.5768 0.067 Uiso 1 1 calc R . .
C10 C 0.49409(16) 0.68351(15) 0.5795(3) 0.0502(10) Uani 1 1 d . . .
C11 C 0.46587(17) 0.63806(15) 0.5785(3) 0.0545(10) Uani 1 1 d . . .
C12 C 0.41551(18) 0.63732(18) 0.5745(4) 0.0693(13) Uani 1 1 d . . .
H12 H 0.3977 0.6664 0.5694 0.083 Uiso 1 1 calc R . .
C13 C 0.3918(2) 0.5942(2) 0.5781(5) 0.0839(16) Uani 1 1 d . . .
H13 H 0.3574 0.5932 0.5760 0.101 Uiso 1 1 calc R . .
C14 C 0.4179(2) 0.5522(2) 0.5846(5) 0.0805(16) Uani 1 1 d . . .
H14 H 0.4021 0.5221 0.5888 0.097 Uiso 1 1 calc R . .
C15 C 0.4674(2) 0.55547(17) 0.5847(4) 0.0739(14) Uani 1 1 d . . .
H15 H 0.4857 0.5267 0.5872 0.089 Uiso 1 1 calc R . .
C16 C 0.47866(17) 0.81733(15) 0.5842(3) 0.0546(10) Uani 1 1 d . . .
C17 C 0.42809(19) 0.82375(19) 0.5800(4) 0.0711(13) Uani 1 1 d . . .
H17 H 0.4081 0.7961 0.5754 0.085 Uiso 1 1 calc R . .
C18 C 0.4064(2) 0.86722(19) 0.5823(5) 0.0781(14) Uani 1 1 d . . .
H18 H 0.3720 0.8691 0.5786 0.094 Uiso 1 1 calc R . .
C19 C 0.4337(2) 0.9096(2) 0.5900(4) 0.0755(14) Uani 1 1 d . . .
C20 C 0.4840(2) 0.90385(17) 0.5948(4) 0.0737(14) Uani 1 1 d . . .
H20 H 0.5039 0.9315 0.6000 0.088 Uiso 1 1 calc R . .
C21 C 0.50566(18) 0.85957(16) 0.5921(4) 0.0651(12) Uani 1 1 d . . .
H21 H 0.5400 0.8576 0.5958 0.078 Uiso 1 1 calc R . .
C22 C 0.3612(3) 0.9591(3) 0.5891(8) 0.144(3) Uani 1 1 d . . .
H22A H 0.3476 0.9375 0.5249 0.216 Uiso 1 1 calc R . .
H22B H 0.3530 0.9922 0.5671 0.216 Uiso 1 1 calc R . .
H22C H 0.3477 0.9513 0.6730 0.216 Uiso 1 1 calc R . .
C23 C 0.4400(3) 0.9974(2) 0.5879(6) 0.122(3) Uani 1 1 d . . .
H23A H 0.4611 0.9994 0.6631 0.183 Uiso 1 1 calc R . .
H23B H 0.4178 1.0248 0.5871 0.183 Uiso 1 1 calc R . .
H23C H 0.4600 0.9978 0.5105 0.183 Uiso 1 1 calc R . .
C24 C 0.37745(19) 0.6325(2) 0.2477(5) 0.0797(15) Uani 1 1 d . . .
H24 H 0.3433 0.6373 0.2487 0.096 Uiso 1 1 calc R . .
C25 C 0.3944(2) 0.5869(2) 0.2466(5) 0.0800(15) Uani 1 1 d . . .
H25 H 0.3727 0.5605 0.2451 0.096 Uiso 1 1 calc R . .
C26 C 0.4428(2) 0.57999(18) 0.2475(4) 0.0744(13) Uani 1 1 d . . .
H26 H 0.4555 0.5484 0.2486 0.089 Uiso 1 1 calc R . .
C27 C 0.47422(18) 0.61899(17) 0.2468(4) 0.0655(12) Uani 1 1 d . . .
H27 H 0.5084 0.6144 0.2462 0.079 Uiso 1 1 calc R . .
C28 C 0.45467(16) 0.66421(16) 0.2470(3) 0.0561(11) Uani 1 1 d . . .
C29 C 0.48492(15) 0.70859(15) 0.2485(3) 0.0518(10) Uani 1 1 d . . .
C30 C 0.53512(15) 0.70737(15) 0.2493(3) 0.0522(10) Uani 1 1 d . . .
H30 H 0.5516 0.6775 0.2493 0.063 Uiso 1 1 calc R . .
C31 C 0.5617(2) 0.7500 0.2500 0.0488(13) Uani 1 2 d S . .
C32 C 0.6153(2) 0.7500 0.2500 0.0534(15) Uani 1 2 d S . .
C33 C 0.64196(17) 0.70795(17) 0.2591(4) 0.0633(12) Uani 1 1 d . . .
H33 H 0.6251 0.6784 0.2659 0.076 Uiso 1 1 calc R . .
C34 C 0.69181(17) 0.70744(18) 0.2585(4) 0.0700(13) Uani 1 1 d . . .
H34 H 0.7085 0.6778 0.2639 0.084 Uiso 1 1 calc R . .
C35 C 0.7183(2) 0.7500 0.2500 0.0640(17) Uani 1 2 d S . .
C36 C 0.79450(19) 0.7047(2) 0.2521(5) 0.0961(18) Uani 1 1 d . . .
H36A H 0.8294 0.7112 0.2535 0.144 Uiso 1 1 calc R . .
H36B H 0.7864 0.6861 0.1758 0.144 Uiso 1 1 calc R . .
H36C H 0.7855 0.6865 0.3285 0.144 Uiso 1 1 calc R . .


_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
Cd1 N2 2.302(3) . ?
Cd1 N3 2.353(4) . ?
Cd1 N1 2.371(4) . ?
Cd1 Cl1 2.4202(14) . ?
Cd1 Cl2 2.4548(13) . ?
Cd2 N6 2.296(5) . ?
Cd2 N5 2.335(4) 3_565 ?
Cd2 N5 2.335(4) . ?
Cd2 Cl3 2.4154(13) 3_565 ?
Cd2 Cl3 2.4154(13) . ?
N1 C5 1.327(6) . ?
N1 C1 1.341(7) . ?
N2 C10 1.338(5) . ?
N2 C6 1.338(5) . ?
N3 C11 1.333(5) . ?
N3 C15 1.350(6) . ?
N4 C19 1.368(7) . ?
N4 C22 1.425(9) . ?
N4 C23 1.433(8) . ?
N5 C28 1.346(5) . ?
N5 C24 1.348(6) . ?
N6 C29 1.332(5) 3_565 ?
N6 C29 1.332(5) . ?
N7 C35 1.366(8) . ?
N7 C36 1.464(6) 3_565 ?
N7 C36 1.464(6) . ?
C1 C2 1.372(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.336(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.490(6) . ?
C6 C7 1.387(6) . ?
C7 C8 1.391(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(6) . ?
C8 C16 1.469(6) . ?
C9 C10 1.361(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.489(6) . ?
C11 C12 1.390(6) . ?
C12 C13 1.372(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.398(6) . ?
C16 C17 1.407(7) . ?
C17 C18 1.354(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(8) . ?
C20 C21 1.375(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.359(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.349(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.495(6) . ?
C29 C30 1.385(6) . ?
C30 C31 1.399(5) . ?
C30 H30 0.9500 . ?
C31 C30 1.399(5) 3_565 ?
C31 C32 1.477(8) . ?
C32 C33 1.390(5) 3_565 ?
C32 C33 1.390(5) . ?
C33 C34 1.375(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(6) . ?
C34 H34 0.9500 . ?
C35 C34 1.399(6) 3_565 ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 N3 69.64(13) . . ?
N2 Cd1 N1 69.14(13) . . ?
N3 Cd1 N1 138.16(13) . . ?
N2 Cd1 Cl1 134.74(8) . . ?
N3 Cd1 Cl1 100.96(9) . . ?
N1 Cd1 Cl1 102.73(11) . . ?
N2 Cd1 Cl2 111.05(8) . . ?
N3 Cd1 Cl2 103.56(9) . . ?
N1 Cd1 Cl2 97.48(11) . . ?
Cl1 Cd1 Cl2 114.16(5) . . ?
N6 Cd2 N5 70.23(9) . 3_565 ?
N6 Cd2 N5 70.23(9) . . ?
N5 Cd2 N5 140.45(18) 3_565 . ?
N6 Cd2 Cl3 120.06(4) . 3_565 ?
N5 Cd2 Cl3 97.45(10) 3_565 3_565 ?
N5 Cd2 Cl3 102.08(10) . 3_565 ?
N6 Cd2 Cl3 120.06(4) . . ?
N5 Cd2 Cl3 102.08(10) 3_565 . ?
N5 Cd2 Cl3 97.45(10) . . ?
Cl3 Cd2 Cl3 119.87(8) 3_565 . ?
C5 N1 C1 118.8(5) . . ?
C5 N1 Cd1 118.1(3) . . ?
C1 N1 Cd1 122.3(4) . . ?
C10 N2 C6 119.4(4) . . ?
C10 N2 Cd1 120.3(3) . . ?
C6 N2 Cd1 120.3(3) . . ?
C11 N3 C15 118.8(4) . . ?
C11 N3 Cd1 118.0(3) . . ?
C15 N3 Cd1 123.3(3) . . ?
C19 N4 C22 121.0(6) . . ?
C19 N4 C23 122.9(6) . . ?
C22 N4 C23 115.9(5) . . ?
C28 N5 C24 117.8(4) . . ?
C28 N5 Cd2 118.3(3) . . ?
C24 N5 Cd2 123.9(3) . . ?
C29 N6 C29 120.6(5) 3_565 . ?
C29 N6 Cd2 119.7(3) 3_565 . ?
C29 N6 Cd2 119.7(3) . . ?
C35 N7 C36 120.1(3) . 3_565 ?
C35 N7 C36 120.1(3) . . ?
C36 N7 C36 119.8(6) 3_565 . ?
N1 C1 C2 123.4(6) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 117.8(6) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 120.8(5) . . ?
N1 C5 C6 115.8(4) . . ?
C4 C5 C6 123.4(5) . . ?
N2 C6 C7 121.2(4) . . ?
N2 C6 C5 115.8(4) . . ?
C7 C6 C5 123.0(4) . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 115.7(4) . . ?
C7 C8 C16 122.0(4) . . ?
C9 C8 C16 122.4(4) . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N2 C10 C9 121.9(4) . . ?
N2 C10 C11 115.3(4) . . ?
C9 C10 C11 122.8(4) . . ?
N3 C11 C12 121.0(4) . . ?
N3 C11 C10 116.6(4) . . ?
C12 C11 C10 122.3(4) . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 117.7(5) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
N3 C15 C14 123.2(5) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C21 C16 C17 115.0(4) . . ?
C21 C16 C8 123.3(4) . . ?
C17 C16 C8 121.7(4) . . ?
C18 C17 C16 123.5(5) . . ?
C18 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C17 C18 C19 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
N4 C19 C20 121.6(6) . . ?
N4 C19 C18 122.5(6) . . ?
C20 C19 C18 115.9(5) . . ?
C21 C20 C19 122.3(5) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C16 122.0(5) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C25 123.5(5) . . ?
N5 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
C26 C25 C24 118.3(5) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C27 120.3(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 118.4(5) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
N5 C28 C27 121.7(4) . . ?
N5 C28 C29 115.4(4) . . ?
C27 C28 C29 123.0(4) . . ?
N6 C29 C30 121.1(4) . . ?
N6 C29 C28 116.4(4) . . ?
C30 C29 C28 122.5(4) . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C30 116.8(5) . 3_565 ?
C30 C31 C32 121.6(3) . . ?
C30 C31 C32 121.6(3) 3_565 . ?
C33 C32 C33 116.0(6) 3_565 . ?
C33 C32 C31 122.0(3) 3_565 . ?
C33 C32 C31 122.0(3) . . ?
C34 C33 C32 122.6(5) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C35 120.9(5) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
N7 C35 C34 121.5(3) . . ?
N7 C35 C34 121.5(3) . 3_565 ?
C34 C35 C34 117.0(6) . 3_565 ?
N7 C36 H36A 109.5 . . ?
N7 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N7 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cd1 N1 C5 -8.6(3) . . . . ?
N3 Cd1 N1 C5 -18.9(4) . . . . ?
Cl1 Cd1 N1 C5 -141.9(3) . . . . ?
Cl2 Cd1 N1 C5 101.1(3) . . . . ?
N2 Cd1 N1 C1 -178.2(5) . . . . ?
N3 Cd1 N1 C1 171.4(4) . . . . ?
Cl1 Cd1 N1 C1 48.4(4) . . . . ?
Cl2 Cd1 N1 C1 -68.5(4) . . . . ?
N3 Cd1 N2 C10 -3.5(2) . . . . ?
N1 Cd1 N2 C10 -176.2(3) . . . . ?
Cl1 Cd1 N2 C10 -88.8(3) . . . . ?
Cl2 Cd1 N2 C10 93.7(3) . . . . ?
N3 Cd1 N2 C6 179.0(3) . . . . ?
N1 Cd1 N2 C6 6.4(3) . . . . ?
Cl1 Cd1 N2 C6 93.8(3) . . . . ?
Cl2 Cd1 N2 C6 -83.8(3) . . . . ?
N2 Cd1 N3 C11 3.7(3) . . . . ?
N1 Cd1 N3 C11 14.0(4) . . . . ?
Cl1 Cd1 N3 C11 137.5(3) . . . . ?
Cl2 Cd1 N3 C11 -104.1(3) . . . . ?
N2 Cd1 N3 C15 -177.9(3) . . . . ?
N1 Cd1 N3 C15 -167.6(3) . . . . ?
Cl1 Cd1 N3 C15 -44.0(3) . . . . ?
Cl2 Cd1 N3 C15 74.4(3) . . . . ?
N6 Cd2 N5 C28 -0.1(3) . . . . ?
N5 Cd2 N5 C28 -0.1(3) 3_565 . . . ?
Cl3 Cd2 N5 C28 117.8(3) 3_565 . . . ?
Cl3 Cd2 N5 C28 -119.5(3) . . . . ?
N6 Cd2 N5 C24 179.2(4) . . . . ?
N5 Cd2 N5 C24 179.2(4) 3_565 . . . ?
Cl3 Cd2 N5 C24 -62.9(3) 3_565 . . . ?
Cl3 Cd2 N5 C24 59.9(3) . . . . ?
N5 Cd2 N6 C29 0.11(19) 3_565 . . 3_565 ?
N5 Cd2 N6 C29 -179.89(19) . . . 3_565 ?
Cl3 Cd2 N6 C29 87.30(18) 3_565 . . 3_565 ?
Cl3 Cd2 N6 C29 -92.70(18) . . . 3_565 ?
N5 Cd2 N6 C29 -179.89(19) 3_565 . . . ?
N5 Cd2 N6 C29 0.11(19) . . . . ?
Cl3 Cd2 N6 C29 -92.70(18) 3_565 . . . ?
Cl3 Cd2 N6 C29 87.30(18) . . . . ?
C5 N1 C1 C2 0.0(9) . . . . ?
Cd1 N1 C1 C2 169.5(5) . . . . ?
N1 C1 C2 C3 -1.0(10) . . . . ?
C1 C2 C3 C4 0.9(9) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C1 N1 C5 C4 1.2(7) . . . . ?
Cd1 N1 C5 C4 -168.9(3) . . . . ?
C1 N1 C5 C6 179.8(4) . . . . ?
Cd1 N1 C5 C6 9.8(5) . . . . ?
C3 C4 C5 N1 -1.2(7) . . . . ?
C3 C4 C5 C6 -179.8(4) . . . . ?
C10 N2 C6 C7 0.3(5) . . . . ?
Cd1 N2 C6 C7 177.8(2) . . . . ?
C10 N2 C6 C5 178.6(3) . . . . ?
Cd1 N2 C6 C5 -3.9(4) . . . . ?
N1 C5 C6 N2 -4.1(5) . . . . ?
C4 C5 C6 N2 174.5(4) . . . . ?
N1 C5 C6 C7 174.2(4) . . . . ?
C4 C5 C6 C7 -7.2(6) . . . . ?
N2 C6 C7 C8 0.1(5) . . . . ?
C5 C6 C7 C8 -178.1(3) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C6 C7 C8 C16 178.9(3) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C16 C8 C9 C10 -178.8(3) . . . . ?
C6 N2 C10 C9 -0.2(5) . . . . ?
Cd1 N2 C10 C9 -177.7(2) . . . . ?
C6 N2 C10 C11 -179.5(3) . . . . ?
Cd1 N2 C10 C11 3.0(4) . . . . ?
C8 C9 C10 N2 -0.2(5) . . . . ?
C8 C9 C10 C11 179.0(3) . . . . ?
C15 N3 C11 C12 -2.2(6) . . . . ?
Cd1 N3 C11 C12 176.4(3) . . . . ?
C15 N3 C11 C10 177.9(3) . . . . ?
Cd1 N3 C11 C10 -3.5(4) . . . . ?
N2 C10 C11 N3 0.5(5) . . . . ?
C9 C10 C11 N3 -178.8(3) . . . . ?
N2 C10 C11 C12 -179.4(4) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
N3 C11 C12 C13 2.2(6) . . . . ?
C10 C11 C12 C13 -177.9(4) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
C12 C13 C14 C15 -1.3(7) . . . . ?
C11 N3 C15 C14 0.3(6) . . . . ?
Cd1 N3 C15 C14 -178.1(3) . . . . ?
C13 C14 C15 N3 1.4(7) . . . . ?
C7 C8 C16 C21 -1.9(5) . . . . ?
C9 C8 C16 C21 177.4(4) . . . . ?
C7 C8 C16 C17 179.1(4) . . . . ?
C9 C8 C16 C17 -1.6(5) . . . . ?
C21 C16 C17 C18 0.6(6) . . . . ?
C8 C16 C17 C18 179.7(4) . . . . ?
C16 C17 C18 C19 -0.5(7) . . . . ?
C22 N4 C19 C20 -179.2(6) . . . . ?
C23 N4 C19 C20 6.0(7) . . . . ?
C22 N4 C19 C18 1.0(8) . . . . ?
C23 N4 C19 C18 -173.8(5) . . . . ?
C17 C18 C19 N4 180.0(4) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
N4 C19 C20 C21 -179.8(4) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C19 C20 C21 C16 0.1(7) . . . . ?
C17 C16 C21 C20 -0.4(6) . . . . ?
C8 C16 C21 C20 -179.5(4) . . . . ?
C28 N5 C24 C25 -0.5(7) . . . . ?
Cd2 N5 C24 C25 -179.8(3) . . . . ?
N5 C24 C25 C26 1.2(7) . . . . ?
C24 C25 C26 C27 -1.4(7) . . . . ?
C25 C26 C27 C28 0.9(7) . . . . ?
C24 N5 C28 C27 0.0(6) . . . . ?
Cd2 N5 C28 C27 179.4(3) . . . . ?
C24 N5 C28 C29 -179.2(3) . . . . ?
Cd2 N5 C28 C29 0.1(4) . . . . ?
C26 C27 C28 N5 -0.2(6) . . . . ?
C26 C27 C28 C29 179.0(4) . . . . ?
C29 N6 C29 C30 0.4(2) 3_565 . . . ?
Cd2 N6 C29 C30 -179.6(2) . . . . ?
C29 N6 C29 C28 179.9(3) 3_565 . . . ?
Cd2 N6 C29 C28 -0.1(3) . . . . ?
N5 C28 C29 N6 0.0(5) . . . . ?
C27 C28 C29 N6 -179.2(3) . . . . ?
N5 C28 C29 C30 179.5(3) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
N6 C29 C30 C31 -0.9(5) . . . . ?
C28 C29 C30 C31 179.7(3) . . . . ?
C29 C30 C31 C30 0.4(2) . . . 3_565 ?
C29 C30 C31 C32 -179.6(2) . . . . ?
C30 C31 C32 C33 175.0(2) . . . 3_565 ?
C30 C31 C32 C33 -5.0(2) 3_565 . . 3_565 ?
C30 C31 C32 C33 -5.0(2) . . . . ?
C30 C31 C32 C33 175.0(2) 3_565 . . . ?
C33 C32 C33 C34 -0.4(3) 3_565 . . . ?
C31 C32 C33 C34 179.6(3) . . . . ?
C32 C33 C34 C35 0.7(6) . . . . ?
C36 N7 C35 C34 -176.8(3) 3_565 . . . ?
C36 N7 C35 C34 3.2(3) . . . . ?
C36 N7 C35 C34 3.2(3) 3_565 . . 3_565 ?
C36 N7 C35 C34 -176.8(3) . . . 3_565 ?
C33 C34 C35 N7 179.6(3) . . . . ?
C33 C34 C35 C34 -0.4(3) . . . 3_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.080

# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.500 0.958 508 73 ' '
2 0.250 1.000 0.542 508 73 ' '
3 0.750 0.500 0.038 508 73 ' '
4 0.750 1.000 0.453 508 73 ' '
_platon_squeeze_details          
;
SQUEEZE was used to remove contribution of solvent molecules.
;

_database_code_depnum_ccdc_archive 'CCDC 1021540'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ZnCl2(L2)

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C21 H16 Cl2 N4 Zn'
_chemical_formula_sum            'C21 H16 Cl2 N4 Zn'
_chemical_formula_weight         460.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   12.5240(3)
_cell_length_b                   9.51563(11)
_cell_length_c                   16.6958(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.4790(19)
_cell_angle_gamma                90.00
_cell_volume                     1887.11(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.01(10)
_cell_measurement_reflns_used    5891
_cell_measurement_theta_min      3.8480
_cell_measurement_theta_max      75.4600

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    4.528
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      123.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            10616
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.88
_diffrn_reflns_theta_max         67.49
_reflns_number_total             3396
_reflns_number_gt                3067
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    
;
SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_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)+(0.0297P)²+1.1348P] 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_number_reflns         3396
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.53341(2) 0.23752(3) 0.356907(16) 0.02111(9) Uani 1 1 d . . .
Cl1 Cl 0.39288(4) 0.37147(5) 0.37305(3) 0.02620(12) Uani 1 1 d . . .
Cl2 Cl 0.55043(4) 0.21110(5) 0.22438(3) 0.02621(12) Uani 1 1 d . . .
N1 N 0.45968(14) 0.03125(17) 0.36474(10) 0.0205(3) Uani 1 1 d . . .
N2 N 0.65939(14) 0.12905(17) 0.44733(10) 0.0197(3) Uani 1 1 d . . .
N3 N 0.66970(14) 0.38888(17) 0.40412(10) 0.0218(3) Uani 1 1 d . . .
N4 N 1.18842(17) -0.3748(2) 0.75219(12) 0.0275(4) Uani 1 1 d . . .
H4A H 1.256(3) -0.359(3) 0.7507(18) 0.044(8) Uiso 1 1 d . . .
H4B H 1.170(2) -0.461(3) 0.7537(18) 0.050(9) Uiso 1 1 d . . .
C1 C 0.35483(17) -0.0096(2) 0.32213(12) 0.0234(4) Uani 1 1 d . . .
H1 H 0.3046 0.0570 0.2874 0.028 Uiso 1 1 calc R . .
C2 C 0.31637(18) -0.1449(2) 0.32655(12) 0.0247(4) Uani 1 1 d . . .
H2 H 0.2412 -0.1704 0.2957 0.030 Uiso 1 1 calc R . .
C3 C 0.38932(18) -0.2418(2) 0.37659(13) 0.0238(4) Uani 1 1 d . . .
H3 H 0.3653 -0.3357 0.3801 0.029 Uiso 1 1 calc R . .
C4 C 0.49802(18) -0.2011(2) 0.42180(12) 0.0222(4) Uani 1 1 d . . .
H4 H 0.5493 -0.2663 0.4570 0.027 Uiso 1 1 calc R . .
C5 C 0.53063(16) -0.0634(2) 0.41479(11) 0.0191(4) Uani 1 1 d . . .
C6 C 0.64421(17) -0.0074(2) 0.46189(12) 0.0199(4) Uani 1 1 d . . .
C7 C 0.72922(17) -0.0862(2) 0.51661(12) 0.0208(4) Uani 1 1 d . . .
H7 H 0.7165 -0.1822 0.5264 0.025 Uiso 1 1 calc R . .
C8 C 0.83400(17) -0.0248(2) 0.55768(12) 0.0209(4) Uani 1 1 d . . .
C9 C 0.84653(17) 0.1186(2) 0.54304(12) 0.0212(4) Uani 1 1 d . . .
H9 H 0.9153 0.1654 0.5709 0.025 Uiso 1 1 calc R . .
C10 C 0.75776(17) 0.1914(2) 0.48766(12) 0.0202(4) Uani 1 1 d . . .
C11 C 0.76158(17) 0.3434(2) 0.46571(12) 0.0204(4) Uani 1 1 d . . .
C12 C 0.85169(18) 0.4311(2) 0.50357(13) 0.0255(4) Uani 1 1 d . . .
H12 H 0.9138 0.3986 0.5490 0.031 Uiso 1 1 calc R . .
C13 C 0.84915(19) 0.5678(2) 0.47360(13) 0.0272(4) Uani 1 1 d . . .
H13 H 0.9107 0.6294 0.4975 0.033 Uiso 1 1 calc R . .
C14 C 0.75639(19) 0.6134(2) 0.40879(13) 0.0269(4) Uani 1 1 d . . .
H14 H 0.7537 0.7057 0.3866 0.032 Uiso 1 1 calc R . .
C15 C 0.66759(19) 0.5213(2) 0.37709(13) 0.0254(4) Uani 1 1 d . . .
H15 H 0.6023 0.5535 0.3343 0.030 Uiso 1 1 calc R . .
C16 C 0.92738(17) -0.1100(2) 0.61300(12) 0.0202(4) Uani 1 1 d . . .
C17 C 1.03984(17) -0.0748(2) 0.62554(12) 0.0233(4) Uani 1 1 d . . .
H17 H 1.0570 0.0102 0.6025 0.028 Uiso 1 1 calc R . .
C18 C 1.12664(17) -0.1615(2) 0.67085(13) 0.0238(4) Uani 1 1 d . . .
H18 H 1.2024 -0.1351 0.6786 0.029 Uiso 1 1 calc R . .
C19 C 1.10393(18) -0.2882(2) 0.70549(12) 0.0228(4) Uani 1 1 d . . .
C20 C 0.99097(18) -0.3216(2) 0.69404(13) 0.0253(4) Uani 1 1 d . . .
H20 H 0.9734 -0.4055 0.7181 0.030 Uiso 1 1 calc R . .
C21 C 0.90530(18) -0.2350(2) 0.64870(13) 0.0249(4) Uani 1 1 d . . .
H21 H 0.8295 -0.2607 0.6415 0.030 Uiso 1 1 calc R . .


_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
Zn1 N2 2.0794(16) . ?
Zn1 N3 2.1809(17) . ?
Zn1 N1 2.1906(16) . ?
Zn1 Cl1 2.2574(5) . ?
Zn1 Cl2 2.3030(5) . ?
N1 C1 1.338(3) . ?
N1 C5 1.352(2) . ?
N2 C10 1.341(3) . ?
N2 C6 1.346(2) . ?
N3 C15 1.336(3) . ?
N3 C11 1.349(3) . ?
N4 C19 1.372(3) . ?
N4 H4A 0.87(3) . ?
N4 H4B 0.85(3) . ?
C1 C2 1.385(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.489(3) . ?
C6 C7 1.383(3) . ?
C7 C8 1.401(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(3) . ?
C8 C16 1.481(3) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.497(3) . ?
C11 C12 1.385(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.397(3) . ?
C16 C17 1.397(3) . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(3) . ?
C20 C21 1.374(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N3 74.85(6) . . ?
N2 Zn1 N1 75.47(6) . . ?
N3 Zn1 N1 150.06(6) . . ?
N2 Zn1 Cl1 129.38(5) . . ?
N3 Zn1 Cl1 97.73(5) . . ?
N1 Zn1 Cl1 98.01(5) . . ?
N2 Zn1 Cl2 111.31(5) . . ?
N3 Zn1 Cl2 96.85(5) . . ?
N1 Zn1 Cl2 97.40(4) . . ?
Cl1 Zn1 Cl2 119.31(2) . . ?
C1 N1 C5 118.51(17) . . ?
C1 N1 Zn1 126.15(13) . . ?
C5 N1 Zn1 115.26(13) . . ?
C10 N2 C6 119.75(17) . . ?
C10 N2 Zn1 120.67(13) . . ?
C6 N2 Zn1 119.48(13) . . ?
C15 N3 C11 118.74(18) . . ?
C15 N3 Zn1 124.85(14) . . ?
C11 N3 Zn1 116.41(13) . . ?
C19 N4 H4A 117.3(19) . . ?
C19 N4 H4B 115(2) . . ?
H4A N4 H4B 116(3) . . ?
N1 C1 C2 122.76(19) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.66(19) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.41(19) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.81(19) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.84(18) . . ?
N1 C5 C6 114.78(17) . . ?
C4 C5 C6 123.38(18) . . ?
N2 C6 C7 121.26(18) . . ?
N2 C6 C5 114.56(17) . . ?
C7 C6 C5 124.17(17) . . ?
C6 C7 C8 120.17(18) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 117.34(18) . . ?
C7 C8 C16 120.57(18) . . ?
C9 C8 C16 122.08(18) . . ?
C10 C9 C8 119.45(19) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 121.98(18) . . ?
N2 C10 C11 113.60(17) . . ?
C9 C10 C11 124.42(18) . . ?
N3 C11 C12 122.00(18) . . ?
N3 C11 C10 114.26(17) . . ?
C12 C11 C10 123.74(18) . . ?
C11 C12 C13 118.50(19) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 118.36(19) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
N3 C15 C14 122.8(2) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C21 C16 C17 117.79(18) . . ?
C21 C16 C8 120.56(18) . . ?
C17 C16 C8 121.44(18) . . ?
C18 C17 C16 121.30(18) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.69(19) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
N4 C19 C20 120.27(19) . . ?
N4 C19 C18 121.9(2) . . ?
C20 C19 C18 117.73(19) . . ?
C21 C20 C19 121.13(19) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C16 121.3(2) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn1 N1 C1 177.59(17) . . . . ?
N3 Zn1 N1 C1 169.98(14) . . . . ?
Cl1 Zn1 N1 C1 48.88(16) . . . . ?
Cl2 Zn1 N1 C1 -72.23(16) . . . . ?
N2 Zn1 N1 C5 -5.76(13) . . . . ?
N3 Zn1 N1 C5 -13.4(2) . . . . ?
Cl1 Zn1 N1 C5 -134.47(12) . . . . ?
Cl2 Zn1 N1 C5 104.42(13) . . . . ?
N3 Zn1 N2 C10 -1.88(14) . . . . ?
N1 Zn1 N2 C10 -177.95(15) . . . . ?
Cl1 Zn1 N2 C10 -89.47(15) . . . . ?
Cl2 Zn1 N2 C10 89.66(14) . . . . ?
N3 Zn1 N2 C6 -178.06(15) . . . . ?
N1 Zn1 N2 C6 5.87(14) . . . . ?
Cl1 Zn1 N2 C6 94.35(14) . . . . ?
Cl2 Zn1 N2 C6 -86.52(14) . . . . ?
N2 Zn1 N3 C15 179.30(17) . . . . ?
N1 Zn1 N3 C15 -173.07(14) . . . . ?
Cl1 Zn1 N3 C15 -51.91(16) . . . . ?
Cl2 Zn1 N3 C15 69.01(16) . . . . ?
N2 Zn1 N3 C11 -1.37(13) . . . . ?
N1 Zn1 N3 C11 6.3(2) . . . . ?
Cl1 Zn1 N3 C11 127.43(13) . . . . ?
Cl2 Zn1 N3 C11 -111.65(13) . . . . ?
C5 N1 C1 C2 -0.6(3) . . . . ?
Zn1 N1 C1 C2 175.93(15) . . . . ?
N1 C1 C2 C3 -0.4(3) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C1 N1 C5 C4 1.1(3) . . . . ?
Zn1 N1 C5 C4 -175.86(14) . . . . ?
C1 N1 C5 C6 -178.08(16) . . . . ?
Zn1 N1 C5 C6 5.0(2) . . . . ?
C3 C4 C5 N1 -0.5(3) . . . . ?
C3 C4 C5 C6 178.55(18) . . . . ?
C10 N2 C6 C7 -1.3(3) . . . . ?
Zn1 N2 C6 C7 174.87(14) . . . . ?
C10 N2 C6 C5 178.68(16) . . . . ?
Zn1 N2 C6 C5 -5.1(2) . . . . ?
N1 C5 C6 N2 -0.2(2) . . . . ?
C4 C5 C6 N2 -179.35(17) . . . . ?
N1 C5 C6 C7 179.79(18) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
N2 C6 C7 C8 -0.6(3) . . . . ?
C5 C6 C7 C8 179.42(17) . . . . ?
C6 C7 C8 C9 2.2(3) . . . . ?
C6 C7 C8 C16 -176.88(17) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
C16 C8 C9 C10 177.08(17) . . . . ?
C6 N2 C10 C9 1.6(3) . . . . ?
Zn1 N2 C10 C9 -174.60(14) . . . . ?
C6 N2 C10 C11 -179.38(16) . . . . ?
Zn1 N2 C10 C11 4.5(2) . . . . ?
C8 C9 C10 N2 0.1(3) . . . . ?
C8 C9 C10 C11 -178.83(18) . . . . ?
C15 N3 C11 C12 2.3(3) . . . . ?
Zn1 N3 C11 C12 -177.09(15) . . . . ?
C15 N3 C11 C10 -176.66(17) . . . . ?
Zn1 N3 C11 C10 4.0(2) . . . . ?
N2 C10 C11 N3 -5.4(2) . . . . ?
C9 C10 C11 N3 173.65(18) . . . . ?
N2 C10 C11 C12 175.69(18) . . . . ?
C9 C10 C11 C12 -5.3(3) . . . . ?
N3 C11 C12 C13 -3.5(3) . . . . ?
C10 C11 C12 C13 175.33(19) . . . . ?
C11 C12 C13 C14 1.6(3) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C11 N3 C15 C14 0.9(3) . . . . ?
Zn1 N3 C15 C14 -179.76(15) . . . . ?
C13 C14 C15 N3 -2.7(3) . . . . ?
C7 C8 C16 C21 -22.2(3) . . . . ?
C9 C8 C16 C21 158.80(19) . . . . ?
C7 C8 C16 C17 152.40(19) . . . . ?
C9 C8 C16 C17 -26.6(3) . . . . ?
C21 C16 C17 C18 0.8(3) . . . . ?
C8 C16 C17 C18 -173.97(18) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 N4 -178.63(19) . . . . ?
C17 C18 C19 C20 -1.4(3) . . . . ?
N4 C19 C20 C21 178.89(19) . . . . ?
C18 C19 C20 C21 1.6(3) . . . . ?
C19 C20 C21 C16 -0.6(3) . . . . ?
C17 C16 C21 C20 -0.6(3) . . . . ?
C8 C16 C21 C20 174.22(18) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 1021541'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_CdCl2(L2)

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C21 H16 Cd Cl2 N4'
_chemical_formula_sum            'C21 H16 Cd Cl2 N4'
_chemical_formula_weight         507.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   12.9203(2)
_cell_length_b                   9.79833(13)
_cell_length_c                   16.0669(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.2044(19)
_cell_angle_gamma                90.00
_cell_volume                     1943.01(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.01(10)
_cell_measurement_reflns_used    6920
_cell_measurement_theta_min      3.8540
_cell_measurement_theta_max      72.8960

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    11.646
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      123.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            12387
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.88
_diffrn_reflns_theta_max         67.50
_reflns_number_total             3502
_reflns_number_gt                3141
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    
;
SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'


_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)+(0.0410P)²+0.9071P] 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_number_reflns         3502
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.475586(17) 0.22735(2) 0.650663(14) 0.02528(9) Uani 1 1 d . . .
Cl1 Cl 0.43786(6) 0.19432(8) 0.79171(5) 0.02887(17) Uani 1 1 d . . .
Cl2 Cl 0.62864(6) 0.36547(7) 0.64418(5) 0.03046(17) Uani 1 1 d . . .
N1 N 0.3316(2) 0.3768(3) 0.59031(16) 0.0242(5) Uani 1 1 d . . .
N2 N 0.3382(2) 0.1151(2) 0.54986(16) 0.0216(5) Uani 1 1 d . . .
N3 N 0.5326(2) 0.0059(2) 0.62898(16) 0.0228(5) Uani 1 1 d . . .
N4 N -0.1889(2) -0.3573(3) 0.2491(2) 0.0305(6) Uani 1 1 d . . .
H4A H -0.249(4) -0.331(4) 0.250(3) 0.040(11) Uiso 1 1 d . . .
H4B H -0.174(4) -0.433(5) 0.244(3) 0.054(14) Uiso 1 1 d . . .
C1 C 0.3325(3) 0.5070(3) 0.6163(2) 0.0282(7) Uani 1 1 d . . .
H1 H 0.3966 0.5415 0.6565 0.034 Uiso 1 1 calc R . .
C2 C 0.2447(3) 0.5931(3) 0.5875(2) 0.0302(7) Uani 1 1 d . . .
H2 H 0.2473 0.6840 0.6086 0.036 Uiso 1 1 calc R . .
C3 C 0.1526(3) 0.5430(3) 0.5268(2) 0.0308(7) Uani 1 1 d . . .
H3 H 0.0909 0.5998 0.5051 0.037 Uiso 1 1 calc R . .
C4 C 0.1511(3) 0.4091(3) 0.4980(2) 0.0283(7) Uani 1 1 d . . .
H4 H 0.0893 0.3741 0.4552 0.034 Uiso 1 1 calc R . .
C5 C 0.2413(2) 0.3271(3) 0.53287(19) 0.0233(6) Uani 1 1 d . . .
C6 C 0.2442(2) 0.1790(3) 0.51073(18) 0.0215(6) Uani 1 1 d . . .
C7 C 0.1566(2) 0.1103(3) 0.45572(19) 0.0241(6) Uani 1 1 d . . .
H7 H 0.0916 0.1580 0.4279 0.029 Uiso 1 1 calc R . .
C8 C 0.1643(2) -0.0304(3) 0.44117(19) 0.0225(6) Uani 1 1 d . . .
C9 C 0.2639(2) -0.0927(3) 0.48131(19) 0.0233(6) Uani 1 1 d . . .
H9 H 0.2734 -0.1870 0.4718 0.028 Uiso 1 1 calc R . .
C10 C 0.3485(2) -0.0184(3) 0.53457(19) 0.0223(6) Uani 1 1 d . . .
C11 C 0.4571(2) -0.0790(3) 0.57870(18) 0.0211(6) Uani 1 1 d . . .
C12 C 0.4806(3) -0.2151(3) 0.5683(2) 0.0266(7) Uani 1 1 d . . .
H12 H 0.4268 -0.2737 0.5328 0.032 Uiso 1 1 calc R . .
C13 C 0.5835(3) -0.2648(3) 0.6103(2) 0.0278(7) Uani 1 1 d . . .
H13 H 0.6009 -0.3576 0.6039 0.033 Uiso 1 1 calc R . .
C14 C 0.6600(3) -0.1780(3) 0.6614(2) 0.0281(7) Uani 1 1 d . . .
H14 H 0.7308 -0.2099 0.6911 0.034 Uiso 1 1 calc R . .
C15 C 0.6317(2) -0.0434(3) 0.6686(2) 0.0259(6) Uani 1 1 d . . .
H15 H 0.6849 0.0168 0.7032 0.031 Uiso 1 1 calc R . .
C16 C 0.0714(2) -0.1100(3) 0.3874(2) 0.0238(6) Uani 1 1 d . . .
C17 C 0.0879(3) -0.2375(3) 0.3543(2) 0.0269(7) Uani 1 1 d . . .
H17 H 0.1599 -0.2689 0.3627 0.032 Uiso 1 1 calc R . .
C18 C 0.0024(3) -0.3187(3) 0.3099(2) 0.0284(7) Uani 1 1 d . . .
H18 H 0.0162 -0.4052 0.2886 0.034 Uiso 1 1 calc R . .
C19 C -0.1043(3) -0.2754(3) 0.2957(2) 0.0240(6) Uani 1 1 d . . .
C20 C -0.1220(2) -0.1474(3) 0.3273(2) 0.0261(6) Uani 1 1 d . . .
H20 H -0.1940 -0.1155 0.3180 0.031 Uiso 1 1 calc R . .
C21 C -0.0357(2) -0.0668(3) 0.3722(2) 0.0254(6) Uani 1 1 d . . .
H21 H -0.0495 0.0199 0.3931 0.030 Uiso 1 1 calc R . .


_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
Cd1 N2 2.299(2) . ?
Cd1 N1 2.341(2) . ?
Cd1 N3 2.350(2) . ?
Cd1 Cl2 2.4238(8) . ?
Cd1 Cl1 2.4762(8) . ?
N1 C1 1.341(4) . ?
N1 C5 1.347(4) . ?
N2 C10 1.345(4) . ?
N2 C6 1.346(4) . ?
N3 C15 1.340(4) . ?
N3 C11 1.353(4) . ?
N4 C19 1.384(4) . ?
N4 H4A 0.82(4) . ?
N4 H4B 0.78(5) . ?
C1 C2 1.379(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.497(4) . ?
C6 C7 1.387(4) . ?
C7 C8 1.406(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(4) . ?
C8 C16 1.477(4) . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.495(4) . ?
C11 C12 1.389(4) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.398(4) . ?
C16 C17 1.399(4) . ?
C17 C18 1.378(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(4) . ?
C20 C21 1.383(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 N1 69.75(9) . . ?
N2 Cd1 N3 70.40(8) . . ?
N1 Cd1 N3 139.63(9) . . ?
N2 Cd1 Cl2 134.98(6) . . ?
N1 Cd1 Cl2 101.03(6) . . ?
N3 Cd1 Cl2 102.32(6) . . ?
N2 Cd1 Cl1 105.20(6) . . ?
N1 Cd1 Cl1 96.52(6) . . ?
N3 Cd1 Cl1 99.80(6) . . ?
Cl2 Cd1 Cl1 119.76(3) . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Cd1 122.3(2) . . ?
C5 N1 Cd1 118.6(2) . . ?
C10 N2 C6 119.5(3) . . ?
C10 N2 Cd1 119.8(2) . . ?
C6 N2 Cd1 120.57(19) . . ?
C15 N3 C11 118.8(2) . . ?
C15 N3 Cd1 124.0(2) . . ?
C11 N3 Cd1 116.96(18) . . ?
C19 N4 H4A 114(3) . . ?
C19 N4 H4B 115(3) . . ?
H4A N4 H4B 124(4) . . ?
N1 C1 C2 123.2(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 115.9(3) . . ?
C4 C5 C6 122.8(3) . . ?
N2 C6 C7 121.7(3) . . ?
N2 C6 C5 115.0(2) . . ?
C7 C6 C5 123.3(3) . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 116.9(3) . . ?
C9 C8 C16 121.1(3) . . ?
C7 C8 C16 122.0(3) . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N2 C10 C9 121.5(3) . . ?
N2 C10 C11 115.4(3) . . ?
C9 C10 C11 123.0(3) . . ?
N3 C11 C12 121.2(3) . . ?
N3 C11 C10 116.7(2) . . ?
C12 C11 C10 122.1(3) . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 118.6(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N3 C15 C14 122.9(3) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C21 C16 C17 117.2(3) . . ?
C21 C16 C8 122.3(3) . . ?
C17 C16 C8 120.4(3) . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
N4 C19 C18 119.8(3) . . ?
N4 C19 C20 121.9(3) . . ?
C18 C19 C20 118.3(3) . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C16 121.6(3) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?

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
N2 Cd1 N1 C1 177.5(3) . . . . ?
N3 Cd1 N1 C1 -172.8(2) . . . . ?
Cl2 Cd1 N1 C1 -48.4(2) . . . . ?
Cl1 Cd1 N1 C1 73.7(2) . . . . ?
N2 Cd1 N1 C5 3.3(2) . . . . ?
N3 Cd1 N1 C5 12.9(3) . . . . ?
Cl2 Cd1 N1 C5 137.3(2) . . . . ?
Cl1 Cd1 N1 C5 -100.6(2) . . . . ?
N1 Cd1 N2 C10 -179.2(2) . . . . ?
N3 Cd1 N2 C10 7.5(2) . . . . ?
Cl2 Cd1 N2 C10 95.4(2) . . . . ?
Cl1 Cd1 N2 C10 -87.7(2) . . . . ?
N1 Cd1 N2 C6 -4.2(2) . . . . ?
N3 Cd1 N2 C6 -177.5(2) . . . . ?
Cl2 Cd1 N2 C6 -89.6(2) . . . . ?
Cl1 Cd1 N2 C6 87.3(2) . . . . ?
N2 Cd1 N3 C15 178.4(3) . . . . ?
N1 Cd1 N3 C15 168.8(2) . . . . ?
Cl2 Cd1 N3 C15 44.8(2) . . . . ?
Cl1 Cd1 N3 C15 -78.8(2) . . . . ?
N2 Cd1 N3 C11 -7.1(2) . . . . ?
N1 Cd1 N3 C11 -16.7(3) . . . . ?
Cl2 Cd1 N3 C11 -140.76(19) . . . . ?
Cl1 Cd1 N3 C11 95.7(2) . . . . ?
C5 N1 C1 C2 0.4(5) . . . . ?
Cd1 N1 C1 C2 -173.8(2) . . . . ?
N1 C1 C2 C3 -1.9(5) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C2 C3 C4 C5 1.9(5) . . . . ?
C1 N1 C5 C4 2.3(4) . . . . ?
Cd1 N1 C5 C4 176.8(2) . . . . ?
C1 N1 C5 C6 -176.7(3) . . . . ?
Cd1 N1 C5 C6 -2.2(3) . . . . ?
C3 C4 C5 N1 -3.5(5) . . . . ?
C3 C4 C5 C6 175.5(3) . . . . ?
C10 N2 C6 C7 1.0(4) . . . . ?
Cd1 N2 C6 C7 -174.1(2) . . . . ?
C10 N2 C6 C5 179.6(2) . . . . ?
Cd1 N2 C6 C5 4.5(3) . . . . ?
N1 C5 C6 N2 -1.4(4) . . . . ?
C4 C5 C6 N2 179.6(3) . . . . ?
N1 C5 C6 C7 177.2(3) . . . . ?
C4 C5 C6 C7 -1.8(5) . . . . ?
N2 C6 C7 C8 1.2(4) . . . . ?
C5 C6 C7 C8 -177.2(3) . . . . ?
C6 C7 C8 C9 -2.6(4) . . . . ?
C6 C7 C8 C16 176.3(3) . . . . ?
C7 C8 C9 C10 1.9(4) . . . . ?
C16 C8 C9 C10 -177.0(3) . . . . ?
C6 N2 C10 C9 -1.7(4) . . . . ?
Cd1 N2 C10 C9 173.3(2) . . . . ?
C6 N2 C10 C11 178.0(2) . . . . ?
Cd1 N2 C10 C11 -6.9(3) . . . . ?
C8 C9 C10 N2 0.2(4) . . . . ?
C8 C9 C10 C11 -179.5(3) . . . . ?
C15 N3 C11 C12 0.4(4) . . . . ?
Cd1 N3 C11 C12 -174.3(2) . . . . ?
C15 N3 C11 C10 -178.9(3) . . . . ?
Cd1 N3 C11 C10 6.3(3) . . . . ?
N2 C10 C11 N3 0.2(4) . . . . ?
C9 C10 C11 N3 179.9(3) . . . . ?
N2 C10 C11 C12 -179.2(3) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
N3 C11 C12 C13 0.0(5) . . . . ?
C10 C11 C12 C13 179.3(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C11 N3 C15 C14 -0.9(4) . . . . ?
Cd1 N3 C15 C14 173.5(2) . . . . ?
C13 C14 C15 N3 0.9(5) . . . . ?
C9 C8 C16 C21 156.9(3) . . . . ?
C7 C8 C16 C21 -22.0(5) . . . . ?
C9 C8 C16 C17 -18.8(4) . . . . ?
C7 C8 C16 C17 162.3(3) . . . . ?
C21 C16 C17 C18 -1.1(5) . . . . ?
C8 C16 C17 C18 174.8(3) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C17 C18 C19 N4 178.5(3) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
N4 C19 C20 C21 -178.7(3) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C19 C20 C21 C16 -0.1(5) . . . . ?
C17 C16 C21 C20 0.9(5) . . . . ?
C8 C16 C21 C20 -175.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 1021542'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_HgCl2(L2)

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C21 H16 Cl2 Hg N4'
_chemical_formula_sum            'C21 H16 Cl2 Hg N4'
_chemical_formula_weight         595.87

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   12.9410(3)
_cell_length_b                   9.8715(2)
_cell_length_c                   16.0933(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.168(3)
_cell_angle_gamma                90.00
_cell_volume                     1964.27(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    3527
_cell_measurement_theta_min      2.4500
_cell_measurement_theta_max      29.2890

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    8.122
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.179
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      173.01(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            7717
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3654
_reflns_number_gt                3152
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    
;
SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_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)+(0.0309P)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_number_reflns         3654
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.018917(15) 0.77164(2) 0.346036(11) 0.03782(9) Uani 1 1 d . . .
Cl1 Cl 0.06291(10) 0.80961(13) 0.20703(7) 0.0429(3) Uani 1 1 d . . .
Cl2 Cl -0.13149(10) 0.63395(13) 0.35440(8) 0.0451(3) Uani 1 1 d . . .
N1 N 0.1702(3) 0.6239(4) 0.4103(2) 0.0356(9) Uani 1 1 d . . .
N2 N 0.1610(3) 0.8858(4) 0.4495(2) 0.0311(9) Uani 1 1 d . . .
N3 N -0.0336(3) 0.9987(4) 0.3709(2) 0.0339(9) Uani 1 1 d . . .
N4 N 0.6885(4) 1.3523(6) 0.7510(3) 0.0438(11) Uani 1 1 d . . .
H4A H 0.750(5) 1.321(6) 0.750(3) 0.056(18) Uiso 1 1 d . . .
H4B H 0.677(5) 1.430(6) 0.759(3) 0.07(2) Uiso 1 1 d . . .
C1 C 0.1699(4) 0.4948(5) 0.3846(3) 0.0388(12) Uani 1 1 d . . .
H1 H 0.1064 0.4598 0.3441 0.047 Uiso 1 1 calc R . .
C2 C 0.2579(4) 0.4107(5) 0.4148(3) 0.0412(12) Uani 1 1 d . . .
H2 H 0.2562 0.3199 0.3948 0.049 Uiso 1 1 calc R . .
C3 C 0.3481(4) 0.4620(5) 0.4745(3) 0.0432(13) Uani 1 1 d . . .
H3 H 0.4101 0.4065 0.4969 0.052 Uiso 1 1 calc R . .
C4 C 0.3484(4) 0.5937(5) 0.5016(3) 0.0393(12) Uani 1 1 d . . .
H4 H 0.4101 0.6293 0.5439 0.047 Uiso 1 1 calc R . .
C5 C 0.2583(4) 0.6749(5) 0.4670(3) 0.0302(10) Uani 1 1 d . . .
C6 C 0.2545(4) 0.8228(5) 0.4877(3) 0.0296(10) Uani 1 1 d . . .
C7 C 0.3421(3) 0.8901(5) 0.5432(3) 0.0317(11) Uani 1 1 d . . .
H7 H 0.4067 0.8421 0.5708 0.038 Uiso 1 1 calc R . .
C8 C 0.3349(4) 1.0290(5) 0.5585(3) 0.0319(11) Uani 1 1 d . . .
C9 C 0.2355(3) 1.0913(5) 0.5183(2) 0.0321(11) Uani 1 1 d . . .
H9 H 0.2264 1.1850 0.5276 0.039 Uiso 1 1 calc R . .
C10 C 0.1503(3) 1.0175(5) 0.4649(3) 0.0302(10) Uani 1 1 d . . .
C11 C 0.0425(3) 1.0806(5) 0.4213(2) 0.0292(10) Uani 1 1 d . . .
C12 C 0.0210(4) 1.2151(5) 0.4324(3) 0.0350(11) Uani 1 1 d . . .
H12 H 0.0756 1.2719 0.4680 0.042 Uiso 1 1 calc R . .
C13 C -0.0801(4) 1.2663(5) 0.3916(3) 0.0391(12) Uani 1 1 d . . .
H13 H -0.0961 1.3586 0.3990 0.047 Uiso 1 1 calc R . .
C14 C -0.1580(4) 1.1827(6) 0.3400(3) 0.0409(12) Uani 1 1 d . . .
H14 H -0.2281 1.2161 0.3108 0.049 Uiso 1 1 calc R . .
C15 C -0.1319(4) 1.0508(5) 0.3318(3) 0.0370(12) Uani 1 1 d . . .
H15 H -0.1859 0.9926 0.2967 0.044 Uiso 1 1 calc R . .
C16 C 0.4278(4) 1.1076(5) 0.6121(3) 0.0330(11) Uani 1 1 d . . .
C17 C 0.4123(4) 1.2337(5) 0.6452(3) 0.0397(13) Uani 1 1 d . . .
H17 H 0.3406 1.2657 0.6365 0.048 Uiso 1 1 calc R . .
C18 C 0.4981(4) 1.3138(5) 0.6904(3) 0.0409(12) Uani 1 1 d . . .
H18 H 0.4846 1.3994 0.7120 0.049 Uiso 1 1 calc R . .
C19 C 0.6036(4) 1.2704(5) 0.7043(3) 0.0342(11) Uani 1 1 d . . .
C20 C 0.6206(4) 1.1445(5) 0.6732(3) 0.0375(12) Uani 1 1 d . . .
H20 H 0.6924 1.1121 0.6835 0.045 Uiso 1 1 calc R . .
C21 C 0.5348(4) 1.0651(5) 0.6274(3) 0.0371(12) Uani 1 1 d . . .
H21 H 0.5489 0.9796 0.6059 0.045 Uiso 1 1 calc R . .


_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
Hg1 N2 2.370(3) . ?
Hg1 N3 2.410(4) . ?
Hg1 Cl2 2.4101(13) . ?
Hg1 N1 2.415(4) . ?
Hg1 Cl1 2.4942(13) . ?
N1 C5 1.331(5) . ?
N1 C1 1.339(6) . ?
N2 C6 1.338(5) . ?
N2 C10 1.338(6) . ?
N3 C15 1.344(6) . ?
N3 C11 1.345(5) . ?
N4 C19 1.391(6) . ?
N4 H4A 0.87(6) . ?
N4 H4B 0.80(6) . ?
C1 C2 1.377(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.371(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.502(7) . ?
C6 C7 1.387(6) . ?
C7 C8 1.401(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(6) . ?
C8 C16 1.476(6) . ?
C9 C10 1.388(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.500(6) . ?
C11 C12 1.379(6) . ?
C12 C13 1.375(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.361(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.392(6) . ?
C16 C21 1.398(6) . ?
C17 C18 1.383(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(7) . ?
C20 C21 1.381(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Hg1 N3 68.87(12) . . ?
N2 Hg1 Cl2 134.50(9) . . ?
N3 Hg1 Cl2 104.08(10) . . ?
N2 Hg1 N1 67.89(13) . . ?
N3 Hg1 N1 136.33(12) . . ?
Cl2 Hg1 N1 101.62(10) . . ?
N2 Hg1 Cl1 102.91(9) . . ?
N3 Hg1 Cl1 99.17(9) . . ?
Cl2 Hg1 Cl1 122.46(4) . . ?
N1 Hg1 Cl1 95.97(10) . . ?
C5 N1 C1 119.6(4) . . ?
C5 N1 Hg1 119.2(3) . . ?
C1 N1 Hg1 121.0(3) . . ?
C6 N2 C10 119.7(4) . . ?
C6 N2 Hg1 120.7(3) . . ?
C10 N2 Hg1 119.4(3) . . ?
C15 N3 C11 118.4(4) . . ?
C15 N3 Hg1 123.5(3) . . ?
C11 N3 Hg1 117.8(3) . . ?
C19 N4 H4A 111(4) . . ?
C19 N4 H4B 119(4) . . ?
H4A N4 H4B 125(6) . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.0(5) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 120.3(4) . . ?
N1 C5 C6 116.3(4) . . ?
C4 C5 C6 123.4(4) . . ?
N2 C6 C7 122.0(4) . . ?
N2 C6 C5 115.7(4) . . ?
C7 C6 C5 122.3(4) . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 116.6(4) . . ?
C9 C8 C16 121.2(4) . . ?
C7 C8 C16 122.2(4) . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N2 C10 C9 121.2(4) . . ?
N2 C10 C11 116.7(4) . . ?
C9 C10 C11 122.1(4) . . ?
N3 C11 C12 121.1(4) . . ?
N3 C11 C10 116.5(4) . . ?
C12 C11 C10 122.3(4) . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 119.5(5) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 118.3(5) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
N3 C15 C14 123.2(4) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C17 C16 C21 116.6(4) . . ?
C17 C16 C8 120.6(4) . . ?
C21 C16 C8 122.6(4) . . ?
C18 C17 C16 121.9(5) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 120.6(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 118.3(4) . . ?
C20 C19 N4 122.2(5) . . ?
C18 C19 N4 119.4(5) . . ?
C19 C20 C21 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 121.5(5) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Hg1 N1 C5 -2.9(3) . . . . ?
N3 Hg1 N1 C5 -11.3(4) . . . . ?
Cl2 Hg1 N1 C5 -136.4(3) . . . . ?
Cl1 Hg1 N1 C5 98.7(3) . . . . ?
N2 Hg1 N1 C1 -177.6(4) . . . . ?
N3 Hg1 N1 C1 174.0(3) . . . . ?
Cl2 Hg1 N1 C1 48.9(4) . . . . ?
Cl1 Hg1 N1 C1 -76.0(4) . . . . ?
N3 Hg1 N2 C6 178.2(4) . . . . ?
Cl2 Hg1 N2 C6 89.0(3) . . . . ?
N1 Hg1 N2 C6 4.5(3) . . . . ?
Cl1 Hg1 N2 C6 -86.8(3) . . . . ?
N3 Hg1 N2 C10 -6.8(3) . . . . ?
Cl2 Hg1 N2 C10 -96.0(3) . . . . ?
N1 Hg1 N2 C10 179.5(4) . . . . ?
Cl1 Hg1 N2 C10 88.2(3) . . . . ?
N2 Hg1 N3 C15 -178.7(4) . . . . ?
Cl2 Hg1 N3 C15 -46.1(4) . . . . ?
N1 Hg1 N3 C15 -170.3(3) . . . . ?
Cl1 Hg1 N3 C15 80.9(4) . . . . ?
N2 Hg1 N3 C11 6.8(3) . . . . ?
Cl2 Hg1 N3 C11 139.4(3) . . . . ?
N1 Hg1 N3 C11 15.1(4) . . . . ?
Cl1 Hg1 N3 C11 -93.6(3) . . . . ?
C5 N1 C1 C2 0.1(7) . . . . ?
Hg1 N1 C1 C2 174.8(4) . . . . ?
N1 C1 C2 C3 1.2(8) . . . . ?
C1 C2 C3 C4 -0.4(8) . . . . ?
C2 C3 C4 C5 -1.4(8) . . . . ?
C1 N1 C5 C4 -2.0(7) . . . . ?
Hg1 N1 C5 C4 -176.8(3) . . . . ?
C1 N1 C5 C6 176.1(4) . . . . ?
Hg1 N1 C5 C6 1.3(5) . . . . ?
C3 C4 C5 N1 2.7(7) . . . . ?
C3 C4 C5 C6 -175.2(4) . . . . ?
C10 N2 C6 C7 -0.2(7) . . . . ?
Hg1 N2 C6 C7 174.8(3) . . . . ?
C10 N2 C6 C5 179.5(4) . . . . ?
Hg1 N2 C6 C5 -5.5(5) . . . . ?
N1 C5 C6 N2 2.6(6) . . . . ?
C4 C5 C6 N2 -179.4(4) . . . . ?
N1 C5 C6 C7 -177.6(4) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
N2 C6 C7 C8 -1.9(7) . . . . ?
C5 C6 C7 C8 178.4(4) . . . . ?
C6 C7 C8 C9 2.5(6) . . . . ?
C6 C7 C8 C16 -175.8(4) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C16 C8 C9 C10 177.1(4) . . . . ?
C6 N2 C10 C9 1.6(7) . . . . ?
Hg1 N2 C10 C9 -173.5(3) . . . . ?
C6 N2 C10 C11 -178.7(4) . . . . ?
Hg1 N2 C10 C11 6.2(5) . . . . ?
C8 C9 C10 N2 -0.8(7) . . . . ?
C8 C9 C10 C11 179.5(4) . . . . ?
C15 N3 C11 C12 -0.4(6) . . . . ?
Hg1 N3 C11 C12 174.4(3) . . . . ?
C15 N3 C11 C10 178.9(4) . . . . ?
Hg1 N3 C11 C10 -6.3(5) . . . . ?
N2 C10 C11 N3 0.2(6) . . . . ?
C9 C10 C11 N3 179.8(4) . . . . ?
N2 C10 C11 C12 179.5(4) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
N3 C11 C12 C13 0.3(7) . . . . ?
C10 C11 C12 C13 -179.0(4) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C11 N3 C15 C14 0.7(7) . . . . ?
Hg1 N3 C15 C14 -173.8(4) . . . . ?
C13 C14 C15 N3 -0.7(8) . . . . ?
C9 C8 C16 C17 18.9(7) . . . . ?
C7 C8 C16 C17 -162.8(5) . . . . ?
C9 C8 C16 C21 -156.6(4) . . . . ?
C7 C8 C16 C21 21.6(7) . . . . ?
C21 C16 C17 C18 0.5(7) . . . . ?
C8 C16 C17 C18 -175.3(5) . . . . ?
C16 C17 C18 C19 0.0(8) . . . . ?
C17 C18 C19 C20 -1.0(8) . . . . ?
C17 C18 C19 N4 -179.1(5) . . . . ?
C18 C19 C20 C21 1.6(7) . . . . ?
N4 C19 C20 C21 179.7(4) . . . . ?
C19 C20 C21 C16 -1.2(7) . . . . ?
C17 C16 C21 C20 0.1(7) . . . . ?
C8 C16 C21 C20 175.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 1021543'
