# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0326-ypf-021
_database_code_depnum_ccdc_archive 'CCDC 1437370'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_audit_creation_date             2015-09-28
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H20 Cl4 N16 O Zn3'
_chemical_formula_sum            'C28 H20 Cl4 N16 O Zn3'
_chemical_formula_weight         934.51
_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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.8308(5)
_cell_length_b                   12.7386(5)
_cell_length_c                   14.0472(6)
_cell_angle_alpha                80.597(4)
_cell_angle_beta                 84.851(4)
_cell_angle_gamma                88.345(4)
_cell_volume                     1728.32(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8381
_cell_measurement_theta_min      2.9448
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14314
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.95
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00   33.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427   57.0000 -120.0000 55

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00    8.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427  -77.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega  -39.00    4.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427  -57.0000 -120.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega  -29.00   50.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427   57.0000    0.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega  -46.00  -21.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427   77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   15.00   44.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427   77.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega  -88.00   12.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6427  -77.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8146  178.0000 -150.0000 60
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0146715000
_diffrn_orient_matrix_UB_12      0.0265148000
_diffrn_orient_matrix_UB_13      -0.0481549000
_diffrn_orient_matrix_UB_21      -0.0708643000
_diffrn_orient_matrix_UB_22      0.0038873000
_diffrn_orient_matrix_UB_23      -0.0062632000
_diffrn_orient_matrix_UB_31      -0.0034760000
_diffrn_orient_matrix_UB_32      0.0496784000
_diffrn_orient_matrix_UB_33      0.0167649000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4342
_reflns_number_total             7085
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7085
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0108P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.01860(7) 0.12227(5) 0.24984(5) 0.04022(19) Uani 1 1 d . . .
Zn2 Zn 0.43415(6) 0.24961(4) 0.53615(4) 0.02982(16) Uani 1 1 d D . .
Zn3 Zn 0.69600(7) 0.32742(4) 0.89749(4) 0.03562(18) Uani 1 1 d . . .
Cl1 Cl 0.15501(17) 0.19239(13) 0.12403(12) 0.0735(6) Uani 1 1 d . . .
Cl2 Cl -0.09152(15) 0.24971(10) 0.32000(10) 0.0496(4) Uani 1 1 d . . .
Cl3 Cl 0.54790(15) 0.20735(10) 0.97833(10) 0.0427(4) Uani 1 1 d . . .
Cl4 Cl 0.87382(16) 0.26464(12) 0.82012(12) 0.0608(5) Uani 1 1 d . . .
O1 O 0.6002(4) 0.2616(2) 0.4441(3) 0.0452(11) Uani 1 1 d D . .
H1A H 0.649(4) 0.2091(15) 0.431(3) 0.068 Uiso 1 1 d D . .
H1B H 0.619(4) 0.3174(17) 0.404(3) 0.068 Uiso 1 1 d D . .
N1 N 0.5096(4) 0.1211(3) 0.6425(3) 0.0276(10) Uani 1 1 d . . .
N2 N 0.2861(4) -0.0501(3) 0.5443(3) 0.0254(10) Uani 1 1 d . . .
N3 N 0.3295(4) 0.1233(3) 0.5105(3) 0.0253(10) Uani 1 1 d . . .
N4 N 0.2385(4) 0.1057(3) 0.4484(3) 0.0287(10) Uani 1 1 d . . .
N5 N 0.0541(4) -0.0128(3) 0.3463(3) 0.0247(10) Uani 1 1 d . . .
N6 N 0.0751(4) -0.1510(3) 0.4562(3) 0.0314(11) Uani 1 1 d . . .
H6 H 0.1025 -0.1911 0.5064 0.038 Uiso 1 1 calc R . .
N7 N -0.0168(4) -0.1809(3) 0.3999(3) 0.0328(11) Uani 1 1 d . . .
N8 N -0.1087(5) 0.0163(3) 0.2003(3) 0.0426(12) Uani 1 1 d . . .
N9 N 0.3011(4) 0.3736(3) 0.4657(3) 0.0322(11) Uani 1 1 d . . .
N10 N 0.4327(4) 0.3612(3) 0.6246(3) 0.0299(11) Uani 1 1 d . . .
N11 N 0.4970(4) 0.3764(3) 0.7039(3) 0.0306(11) Uani 1 1 d . . .
N12 N 0.3855(4) 0.5293(3) 0.6477(3) 0.0270(10) Uani 1 1 d . . .
N13 N 0.6049(4) 0.4717(3) 0.8534(3) 0.0269(10) Uani 1 1 d . . .
N14 N 0.4880(5) 0.6222(3) 0.8056(3) 0.0405(12) Uani 1 1 d . . .
N15 N 0.5591(5) 0.6316(3) 0.8820(3) 0.0416(13) Uani 1 1 d . . .
H15 H 0.5592 0.6877 0.9086 0.050 Uiso 1 1 calc R . .
N16 N 0.7679(4) 0.4178(3) 0.9983(3) 0.0369(11) Uani 1 1 d . . .
C1 C 0.5965(5) 0.1259(4) 0.7091(4) 0.0346(13) Uani 1 1 d . . .
H1 H 0.6371 0.1908 0.7100 0.041 Uiso 1 1 calc R . .
C2 C 0.6295(5) 0.0409(4) 0.7763(4) 0.0397(15) Uani 1 1 d . . .
H2 H 0.6915 0.0474 0.8212 0.048 Uiso 1 1 calc R . .
C3 C 0.5676(6) -0.0555(4) 0.7752(4) 0.0416(15) Uani 1 1 d . . .
H3 H 0.5864 -0.1146 0.8207 0.050 Uiso 1 1 calc R . .
C4 C 0.4783(5) -0.0634(4) 0.7066(3) 0.0350(14) Uani 1 1 d . . .
H4 H 0.4372 -0.1277 0.7044 0.042 Uiso 1 1 calc R . .
C5 C 0.4507(5) 0.0272(4) 0.6405(3) 0.0241(12) Uani 1 1 d . . .
C6 C 0.3560(5) 0.0300(3) 0.5660(3) 0.0233(11) Uani 1 1 d . . .
C7 C 0.2146(5) 0.0014(4) 0.4712(3) 0.0251(12) Uani 1 1 d . . .
C8 C 0.1185(5) -0.0517(4) 0.4245(3) 0.0255(12) Uani 1 1 d . . .
C9 C -0.0256(5) -0.0950(4) 0.3337(4) 0.0266(12) Uani 1 1 d . . .
C10 C -0.1145(5) -0.0809(4) 0.2546(4) 0.0325(13) Uani 1 1 d . . .
C11 C -0.1964(6) -0.1613(4) 0.2351(4) 0.0433(15) Uani 1 1 d . . .
H11 H -0.1994 -0.2278 0.2741 0.052 Uiso 1 1 calc R . .
C12 C -0.2725(6) -0.1391(5) 0.1565(4) 0.0565(18) Uani 1 1 d . . .
H12 H -0.3281 -0.1910 0.1418 0.068 Uiso 1 1 calc R . .
C13 C -0.2666(6) -0.0411(5) 0.1002(5) 0.0628(19) Uani 1 1 d . . .
H13 H -0.3173 -0.0258 0.0467 0.075 Uiso 1 1 calc R . .
C14 C -0.1839(6) 0.0353(5) 0.1239(4) 0.0581(19) Uani 1 1 d . . .
H14 H -0.1804 0.1022 0.0856 0.070 Uiso 1 1 calc R . .
C15 C 0.2294(6) 0.3713(4) 0.3902(4) 0.0417(15) Uani 1 1 d . . .
H15A H 0.2356 0.3112 0.3602 0.050 Uiso 1 1 calc R . .
C16 C 0.1454(6) 0.4558(4) 0.3543(4) 0.0527(17) Uani 1 1 d . . .
H16 H 0.0971 0.4523 0.3009 0.063 Uiso 1 1 calc R . .
C17 C 0.1350(6) 0.5439(4) 0.3987(4) 0.0504(17) Uani 1 1 d . . .
H17 H 0.0797 0.6012 0.3756 0.060 Uiso 1 1 calc R . .
C18 C 0.2065(6) 0.5471(4) 0.4777(4) 0.0399(15) Uani 1 1 d . . .
H18 H 0.1999 0.6062 0.5091 0.048 Uiso 1 1 calc R . .
C19 C 0.2888(5) 0.4607(3) 0.5097(3) 0.0263(12) Uani 1 1 d . . .
C20 C 0.3679(5) 0.4538(4) 0.5938(3) 0.0259(12) Uani 1 1 d . . .
C21 C 0.4667(5) 0.4775(4) 0.7139(3) 0.0274(12) Uani 1 1 d . . .
C22 C 0.5174(5) 0.5240(3) 0.7902(3) 0.0260(12) Uani 1 1 d . . .
C23 C 0.6290(5) 0.5425(4) 0.9104(4) 0.0297(13) Uani 1 1 d . . .
C24 C 0.7194(5) 0.5179(4) 0.9883(3) 0.0309(13) Uani 1 1 d . . .
C25 C 0.7556(6) 0.5901(4) 1.0459(4) 0.0413(15) Uani 1 1 d . . .
H25 H 0.7193 0.6589 1.0383 0.050 Uiso 1 1 calc R . .
C26 C 0.8456(7) 0.5573(4) 1.1142(4) 0.0559(18) Uani 1 1 d . . .
H26 H 0.8714 0.6039 1.1537 0.067 Uiso 1 1 calc R . .
C27 C 0.8975(6) 0.4554(5) 1.1238(4) 0.060(2) Uani 1 1 d . . .
H27 H 0.9597 0.4321 1.1692 0.072 Uiso 1 1 calc R . .
C28 C 0.8552(6) 0.3873(4) 1.0643(4) 0.0525(18) Uani 1 1 d . . .
H28 H 0.8895 0.3179 1.0712 0.063 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.2016(16) . ?
Zn1 Cl2 2.2380(15) . ?
Zn1 N5 2.051(3) . ?
Zn1 N8 2.106(4) . ?
Zn2 O1 1.982(3) . ?
Zn2 N1 2.189(4) . ?
Zn2 N3 2.031(4) . ?
Zn2 N9 2.188(4) . ?
Zn2 N10 2.034(4) . ?
Zn3 Cl3 2.2390(14) . ?
Zn3 Cl4 2.1769(15) . ?
Zn3 N13 2.048(4) . ?
Zn3 N16 2.142(4) . ?
O1 H1A 0.845(10) . ?
O1 H1B 0.849(10) . ?
N1 C1 1.332(6) . ?
N1 C5 1.350(5) . ?
N2 C6 1.336(5) . ?
N2 C7 1.365(6) . ?
N3 N4 1.352(5) . ?
N3 C6 1.344(5) . ?
N4 C7 1.338(5) . ?
N5 C8 1.334(6) . ?
N5 C9 1.369(5) . ?
N6 H6 0.8600 . ?
N6 N7 1.354(5) . ?
N6 C8 1.339(5) . ?
N7 C9 1.322(5) . ?
N8 C10 1.343(6) . ?
N8 C14 1.343(6) . ?
N9 C15 1.330(6) . ?
N9 C19 1.354(5) . ?
N10 N11 1.372(5) . ?
N10 C20 1.351(5) . ?
N11 C21 1.340(5) . ?
N12 C20 1.341(5) . ?
N12 C21 1.357(6) . ?
N13 C22 1.372(6) . ?
N13 C23 1.339(5) . ?
N14 N15 1.354(5) . ?
N14 C22 1.324(5) . ?
N15 H15 0.8600 . ?
N15 C23 1.333(5) . ?
N16 C24 1.338(5) . ?
N16 C28 1.324(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.367(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(6) . ?
C5 C6 1.458(6) . ?
C7 C8 1.440(6) . ?
C9 C10 1.460(7) . ?
C10 C11 1.397(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(7) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9300 . ?
C15 C16 1.393(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(6) . ?
C19 C20 1.462(6) . ?
C21 C22 1.438(6) . ?
C23 C24 1.460(6) . ?
C24 C25 1.394(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.395(7) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Zn1 Cl2 110.72(6) . . ?
N5 Zn1 Cl1 127.01(12) . . ?
N5 Zn1 Cl2 112.88(11) . . ?
N5 Zn1 N8 80.47(16) . . ?
N8 Zn1 Cl1 106.75(13) . . ?
N8 Zn1 Cl2 114.90(13) . . ?
O1 Zn2 N1 97.02(14) . . ?
O1 Zn2 N3 106.45(16) . . ?
O1 Zn2 N9 101.94(14) . . ?
O1 Zn2 N10 110.81(16) . . ?
N3 Zn2 N1 78.49(14) . . ?
N3 Zn2 N9 96.75(15) . . ?
N3 Zn2 N10 142.66(16) . . ?
N9 Zn2 N1 161.03(15) . . ?
N10 Zn2 N1 94.54(14) . . ?
N10 Zn2 N9 78.02(15) . . ?
Cl4 Zn3 Cl3 116.26(6) . . ?
N13 Zn3 Cl3 112.60(12) . . ?
N13 Zn3 Cl4 124.18(12) . . ?
N13 Zn3 N16 79.90(15) . . ?
N16 Zn3 Cl3 108.40(12) . . ?
N16 Zn3 Cl4 107.71(13) . . ?
Zn2 O1 H1A 124.1(18) . . ?
Zn2 O1 H1B 122.9(18) . . ?
H1A O1 H1B 111(2) . . ?
C1 N1 Zn2 129.0(3) . . ?
C1 N1 C5 118.5(4) . . ?
C5 N1 Zn2 112.4(3) . . ?
C6 N2 C7 101.2(4) . . ?
N4 N3 Zn2 136.6(3) . . ?
C6 N3 Zn2 115.5(3) . . ?
C6 N3 N4 107.9(4) . . ?
C7 N4 N3 103.9(4) . . ?
C8 N5 Zn1 144.1(3) . . ?
C8 N5 C9 103.9(4) . . ?
C9 N5 Zn1 111.6(3) . . ?
N7 N6 H6 123.9 . . ?
C8 N6 H6 123.9 . . ?
C8 N6 N7 112.1(4) . . ?
C9 N7 N6 101.8(4) . . ?
C10 N8 Zn1 114.0(3) . . ?
C10 N8 C14 118.0(5) . . ?
C14 N8 Zn1 128.0(4) . . ?
C15 N9 Zn2 128.6(3) . . ?
C15 N9 C19 118.1(4) . . ?
C19 N9 Zn2 113.3(3) . . ?
N11 N10 Zn2 137.1(3) . . ?
C20 N10 Zn2 115.7(3) . . ?
C20 N10 N11 106.4(4) . . ?
C21 N11 N10 104.4(4) . . ?
C20 N12 C21 101.4(4) . . ?
C22 N13 Zn3 143.7(3) . . ?
C23 N13 Zn3 111.6(3) . . ?
C23 N13 C22 104.4(4) . . ?
C22 N14 N15 103.3(4) . . ?
N14 N15 H15 124.4 . . ?
C23 N15 N14 111.2(4) . . ?
C23 N15 H15 124.4 . . ?
C24 N16 Zn3 113.4(3) . . ?
C28 N16 Zn3 128.0(4) . . ?
C28 N16 C24 118.6(5) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.7(5) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.9(5) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 114.6(4) . . ?
C4 C5 C6 123.9(4) . . ?
N2 C6 N3 112.5(4) . . ?
N2 C6 C5 128.5(4) . . ?
N3 C6 C5 119.0(4) . . ?
N2 C7 C8 122.7(4) . . ?
N4 C7 N2 114.4(4) . . ?
N4 C7 C8 122.9(4) . . ?
N5 C8 N6 107.9(4) . . ?
N5 C8 C7 127.9(4) . . ?
N6 C8 C7 124.2(4) . . ?
N5 C9 C10 119.8(4) . . ?
N7 C9 N5 114.2(4) . . ?
N7 C9 C10 126.0(5) . . ?
N8 C10 C9 114.0(5) . . ?
N8 C10 C11 122.6(5) . . ?
C11 C10 C9 123.5(5) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 117.9(5) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(6) . . ?
C14 C13 H13 120.5 . . ?
N8 C14 C13 122.4(6) . . ?
N8 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
N9 C15 H15A 118.8 . . ?
N9 C15 C16 122.3(5) . . ?
C16 C15 H15A 118.8 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(5) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.7(5) . . ?
C19 C18 H18 120.7 . . ?
N9 C19 C18 122.3(5) . . ?
N9 C19 C20 113.8(4) . . ?
C18 C19 C20 123.9(5) . . ?
N10 C20 C19 118.6(4) . . ?
N12 C20 N10 113.2(4) . . ?
N12 C20 C19 128.1(4) . . ?
N11 C21 N12 114.6(4) . . ?
N11 C21 C22 121.1(4) . . ?
N12 C21 C22 124.4(4) . . ?
N13 C22 C21 123.3(4) . . ?
N14 C22 N13 112.7(4) . . ?
N14 C22 C21 124.0(4) . . ?
N13 C23 C24 121.9(4) . . ?
N15 C23 N13 108.4(4) . . ?
N15 C23 C24 129.8(5) . . ?
N16 C24 C23 113.0(5) . . ?
N16 C24 C25 122.4(5) . . ?
C25 C24 C23 124.6(5) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.4(5) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.5(5) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.7(5) . . ?
C28 C27 H27 120.6 . . ?
N16 C28 C27 122.4(5) . . ?
N16 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?

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
Zn1 N5 C8 N6 170.9(4) . . . . ?
Zn1 N5 C8 C7 -7.2(9) . . . . ?
Zn1 N5 C9 N7 -173.8(3) . . . . ?
Zn1 N5 C9 C10 3.8(6) . . . . ?
Zn1 N8 C10 C9 -3.2(5) . . . . ?
Zn1 N8 C10 C11 178.1(4) . . . . ?
Zn1 N8 C14 C13 -178.4(4) . . . . ?
Zn2 N1 C1 C2 175.6(4) . . . . ?
Zn2 N1 C5 C4 -176.0(4) . . . . ?
Zn2 N1 C5 C6 2.8(5) . . . . ?
Zn2 N3 N4 C7 178.4(4) . . . . ?
Zn2 N3 C6 N2 -178.8(3) . . . . ?
Zn2 N3 C6 C5 2.3(6) . . . . ?
Zn2 N9 C15 C16 178.2(4) . . . . ?
Zn2 N9 C19 C18 -178.5(4) . . . . ?
Zn2 N9 C19 C20 0.7(5) . . . . ?
Zn2 N10 N11 C21 168.4(4) . . . . ?
Zn2 N10 C20 N12 -171.6(3) . . . . ?
Zn2 N10 C20 C19 8.9(6) . . . . ?
Zn3 N13 C22 N14 173.4(4) . . . . ?
Zn3 N13 C22 C21 -8.2(9) . . . . ?
Zn3 N13 C23 N15 -175.6(3) . . . . ?
Zn3 N13 C23 C24 4.7(6) . . . . ?
Zn3 N16 C24 C23 -0.2(5) . . . . ?
Zn3 N16 C24 C25 -179.0(4) . . . . ?
Zn3 N16 C28 C27 177.8(4) . . . . ?
Cl1 Zn1 N5 C8 80.4(6) . . . . ?
Cl1 Zn1 N5 C9 -107.9(3) . . . . ?
Cl1 Zn1 N8 C10 130.0(3) . . . . ?
Cl1 Zn1 N8 C14 -51.2(5) . . . . ?
Cl2 Zn1 N5 C8 -62.7(6) . . . . ?
Cl2 Zn1 N5 C9 109.1(3) . . . . ?
Cl2 Zn1 N8 C10 -106.8(3) . . . . ?
Cl2 Zn1 N8 C14 71.9(5) . . . . ?
Cl3 Zn3 N13 C22 -70.5(6) . . . . ?
Cl3 Zn3 N13 C23 102.4(3) . . . . ?
Cl3 Zn3 N16 C24 -108.6(3) . . . . ?
Cl3 Zn3 N16 C28 73.9(5) . . . . ?
Cl4 Zn3 N13 C22 79.0(6) . . . . ?
Cl4 Zn3 N13 C23 -108.1(3) . . . . ?
Cl4 Zn3 N16 C24 124.8(3) . . . . ?
Cl4 Zn3 N16 C28 -52.6(5) . . . . ?
O1 Zn2 N1 C1 77.2(4) . . . . ?
O1 Zn2 N1 C5 -106.8(3) . . . . ?
O1 Zn2 N3 N4 -84.4(5) . . . . ?
O1 Zn2 N3 C6 93.5(3) . . . . ?
O1 Zn2 N9 C15 76.8(5) . . . . ?
O1 Zn2 N9 C19 -106.2(3) . . . . ?
O1 Zn2 N10 N11 -76.1(5) . . . . ?
O1 Zn2 N10 C20 92.2(4) . . . . ?
N1 Zn2 N3 N4 -178.4(5) . . . . ?
N1 Zn2 N3 C6 -0.5(3) . . . . ?
N1 Zn2 N9 C15 -105.8(6) . . . . ?
N1 Zn2 N9 C19 71.2(6) . . . . ?
N1 Zn2 N10 N11 23.2(5) . . . . ?
N1 Zn2 N10 C20 -168.6(3) . . . . ?
N1 C1 C2 C3 -0.6(8) . . . . ?
N1 C5 C6 N2 177.8(4) . . . . ?
N1 C5 C6 N3 -3.5(7) . . . . ?
N2 C7 C8 N5 -172.3(5) . . . . ?
N2 C7 C8 N6 9.9(8) . . . . ?
N3 Zn2 N1 C1 -177.4(5) . . . . ?
N3 Zn2 N1 C5 -1.3(3) . . . . ?
N3 Zn2 N9 C15 -31.6(5) . . . . ?
N3 Zn2 N9 C19 145.4(3) . . . . ?
N3 Zn2 N10 N11 100.1(5) . . . . ?
N3 Zn2 N10 C20 -91.6(4) . . . . ?
N3 N4 C7 N2 -0.5(5) . . . . ?
N3 N4 C7 C8 177.7(4) . . . . ?
N4 N3 C6 N2 -0.3(5) . . . . ?
N4 N3 C6 C5 -179.2(4) . . . . ?
N4 C7 C8 N5 9.7(8) . . . . ?
N4 C7 C8 N6 -168.1(4) . . . . ?
N5 Zn1 N8 C10 4.1(4) . . . . ?
N5 Zn1 N8 C14 -177.2(5) . . . . ?
N5 C9 C10 N8 -0.4(7) . . . . ?
N5 C9 C10 C11 178.3(5) . . . . ?
N6 N7 C9 N5 -0.8(5) . . . . ?
N6 N7 C9 C10 -178.2(5) . . . . ?
N7 N6 C8 N5 0.8(6) . . . . ?
N7 N6 C8 C7 178.9(4) . . . . ?
N7 C9 C10 N8 176.8(5) . . . . ?
N7 C9 C10 C11 -4.5(8) . . . . ?
N8 Zn1 N5 C8 -175.8(6) . . . . ?
N8 Zn1 N5 C9 -4.1(3) . . . . ?
N8 C10 C11 C12 0.6(8) . . . . ?
N9 Zn2 N1 C1 -100.3(6) . . . . ?
N9 Zn2 N1 C5 75.8(6) . . . . ?
N9 Zn2 N3 N4 20.2(5) . . . . ?
N9 Zn2 N3 C6 -161.9(3) . . . . ?
N9 Zn2 N10 N11 -174.5(5) . . . . ?
N9 Zn2 N10 C20 -6.2(3) . . . . ?
N9 C15 C16 C17 -0.7(9) . . . . ?
N9 C19 C20 N10 -6.2(7) . . . . ?
N9 C19 C20 N12 174.4(5) . . . . ?
N10 Zn2 N1 C1 -34.5(4) . . . . ?
N10 Zn2 N1 C5 141.6(3) . . . . ?
N10 Zn2 N3 N4 99.3(5) . . . . ?
N10 Zn2 N3 C6 -82.9(4) . . . . ?
N10 Zn2 N9 C15 -174.1(5) . . . . ?
N10 Zn2 N9 C19 2.9(3) . . . . ?
N10 N11 C21 N12 0.9(6) . . . . ?
N10 N11 C21 C22 -179.6(5) . . . . ?
N11 N10 C20 N12 0.1(6) . . . . ?
N11 N10 C20 C19 -179.4(4) . . . . ?
N11 C21 C22 N13 3.9(8) . . . . ?
N11 C21 C22 N14 -177.9(5) . . . . ?
N12 C21 C22 N13 -176.7(4) . . . . ?
N12 C21 C22 N14 1.5(8) . . . . ?
N13 Zn3 N16 C24 2.0(3) . . . . ?
N13 Zn3 N16 C28 -175.5(5) . . . . ?
N13 C23 C24 N16 -3.1(7) . . . . ?
N13 C23 C24 C25 175.7(5) . . . . ?
N14 N15 C23 N13 -0.3(6) . . . . ?
N14 N15 C23 C24 179.3(5) . . . . ?
N15 N14 C22 N13 -0.4(6) . . . . ?
N15 N14 C22 C21 -178.8(5) . . . . ?
N15 C23 C24 N16 177.4(5) . . . . ?
N15 C23 C24 C25 -3.9(9) . . . . ?
N16 Zn3 N13 C22 -176.4(6) . . . . ?
N16 Zn3 N13 C23 -3.4(3) . . . . ?
N16 C24 C25 C26 1.1(8) . . . . ?
C1 N1 C5 C4 0.6(7) . . . . ?
C1 N1 C5 C6 179.4(4) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C3 C4 C5 N1 0.1(8) . . . . ?
C3 C4 C5 C6 -178.6(5) . . . . ?
C4 C5 C6 N2 -3.4(8) . . . . ?
C4 C5 C6 N3 175.2(5) . . . . ?
C5 N1 C1 C2 -0.3(8) . . . . ?
C6 N2 C7 N4 0.3(5) . . . . ?
C6 N2 C7 C8 -177.9(4) . . . . ?
C6 N3 N4 C7 0.5(5) . . . . ?
C7 N2 C6 N3 0.0(5) . . . . ?
C7 N2 C6 C5 178.8(5) . . . . ?
C8 N5 C9 N7 1.2(6) . . . . ?
C8 N5 C9 C10 178.8(4) . . . . ?
C8 N6 N7 C9 0.0(5) . . . . ?
C9 N5 C8 N6 -1.1(5) . . . . ?
C9 N5 C8 C7 -179.2(5) . . . . ?
C9 C10 C11 C12 -178.0(5) . . . . ?
C10 N8 C14 C13 0.4(9) . . . . ?
C10 C11 C12 C13 0.1(9) . . . . ?
C11 C12 C13 C14 -0.5(10) . . . . ?
C12 C13 C14 N8 0.3(10) . . . . ?
C14 N8 C10 C9 177.9(5) . . . . ?
C14 N8 C10 C11 -0.8(8) . . . . ?
C15 N9 C19 C18 -1.1(7) . . . . ?
C15 N9 C19 C20 178.0(4) . . . . ?
C15 C16 C17 C18 -0.3(9) . . . . ?
C16 C17 C18 C19 0.5(9) . . . . ?
C17 C18 C19 N9 0.2(8) . . . . ?
C17 C18 C19 C20 -178.9(5) . . . . ?
C18 C19 C20 N10 172.9(5) . . . . ?
C18 C19 C20 N12 -6.5(8) . . . . ?
C19 N9 C15 C16 1.4(8) . . . . ?
C20 N10 N11 C21 -0.6(5) . . . . ?
C20 N12 C21 N11 -0.9(6) . . . . ?
C20 N12 C21 C22 179.7(5) . . . . ?
C21 N12 C20 N10 0.4(6) . . . . ?
C21 N12 C20 C19 179.9(5) . . . . ?
C22 N13 C23 N15 0.1(6) . . . . ?
C22 N13 C23 C24 -179.6(4) . . . . ?
C22 N14 N15 C23 0.4(6) . . . . ?
C23 N13 C22 N14 0.2(6) . . . . ?
C23 N13 C22 C21 178.6(5) . . . . ?
C23 C24 C25 C26 -177.6(5) . . . . ?
C24 N16 C28 C27 0.4(9) . . . . ?
C24 C25 C26 C27 0.1(9) . . . . ?
C25 C26 C27 C28 -0.9(10) . . . . ?
C26 C27 C28 N16 0.7(10) . . . . ?
C28 N16 C24 C23 177.5(5) . . . . ?
C28 N16 C24 C25 -1.3(8) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1030-ypf-156a
_database_code_depnum_ccdc_archive 'CCDC 1437371'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_audit_creation_date             2015-09-28
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C28 H16 Cl6 N16 Zn4), C6 N'
_chemical_formula_sum            'C20 H8 Cl3 N9 Zn2'
_chemical_formula_weight         611.44
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, y, -z-1/2'
7 '-x, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   8.4810(4)
_cell_length_b                   17.5518(5)
_cell_length_c                   18.3575(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2732.66(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3303
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7900
_cell_measurement_theta_min      2.8830
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13448
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.89
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -8.00   46.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397   77.0000  -60.0000 108

#__ type_ start__ end____ width___ exp.time_
  2 omega   -1.00   56.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397   77.0000    0.0000 114

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   89.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397   77.0000 -180.0000 200

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   33.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -99.0000 -150.0000 106
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0590221000
_diffrn_orient_matrix_UB_12      0.0259034000
_diffrn_orient_matrix_UB_13      0.0115430000
_diffrn_orient_matrix_UB_21      0.0370724000
_diffrn_orient_matrix_UB_22      0.0029073000
_diffrn_orient_matrix_UB_23      0.0345176000
_diffrn_orient_matrix_UB_31      0.0462445000
_diffrn_orient_matrix_UB_32      0.0308649000
_diffrn_orient_matrix_UB_33      -0.0129729000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1841
_reflns_number_total             2884
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2884
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0715P)²+1.1176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1523
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.42303(11) 0.7500 0.5000 0.0586(3) Uani 1 2 d S . .
Zn2 Zn 0.23846(10) 0.53753(4) 0.2500 0.0532(3) Uani 1 2 d S . .
Cl1 Cl 0.6858(3) 0.7500 0.5000 0.0879(7) Uani 1 2 d S . .
Cl2 Cl -0.0122(3) 0.50394(15) 0.2500 0.1016(8) Uani 1 2 d S . .
Cl3 Cl 0.4061(3) 0.44179(11) 0.2500 0.0699(6) Uani 1 2 d S . .
N1 N 0.3511(5) 0.6271(2) 0.52048(19) 0.0569(11) Uani 1 1 d . . .
N2 N 0.3453(5) 0.7139(2) 0.40188(18) 0.0544(10) Uani 1 1 d . . .
N3 N 0.3532(5) 0.7461(2) 0.3336(2) 0.0563(11) Uani 1 1 d . . .
N4 N 0.2900(4) 0.6213(2) 0.32411(19) 0.0481(10) Uani 1 1 d . . .
C9' C 0.131(2) 0.2742(10) 0.3264(8) 0.109(5) Uani 0.50 1 d P A 2
C1 C 0.3537(7) 0.5873(3) 0.5819(3) 0.0647(15) Uani 1 1 d . . .
H1 H 0.3854 0.6116 0.6244 0.078 Uiso 1 1 calc R . .
C2 C 0.3119(8) 0.5119(3) 0.5856(3) 0.0807(18) Uani 1 1 d . . .
H2 H 0.3150 0.4858 0.6296 0.097 Uiso 1 1 calc R . .
C3 C 0.2655(8) 0.4760(3) 0.5227(3) 0.089(2) Uani 1 1 d . . .
H3 H 0.2378 0.4248 0.5237 0.106 Uiso 1 1 calc R . .
C4 C 0.2600(7) 0.5158(3) 0.4586(3) 0.0756(18) Uani 1 1 d . . .
H4 H 0.2270 0.4922 0.4158 0.091 Uiso 1 1 calc R . .
C5 C 0.3045(6) 0.5916(3) 0.4586(2) 0.0516(12) Uani 1 1 d . . .
C6 C 0.3101(6) 0.6405(2) 0.3944(2) 0.0498(12) Uani 1 1 d . . .
C7 C 0.3197(6) 0.6883(2) 0.2897(2) 0.0470(11) Uani 1 1 d . . .
N5 N 0.1571(8) 0.2996(4) 0.2500 0.0730(18) Uani 1 2 d S . .
C9 C 0.0062(17) 0.2952(9) 0.2966(9) 0.102(5) Uani 0.50 1 d P . 1
C10 C 0.2986(14) 0.2596(6) 0.2870(7) 0.081(4) Uani 0.50 1 d PU . 1
C11 C 0.2674(18) 0.1695(8) 0.2943(8) 0.117(5) Uani 0.50 1 d PU . 1
C8 C 0.0312(9) 0.3316(5) 0.3710(4) 0.113(3) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.228(3) . ?
Zn1 N1 2.273(4) . ?
Zn1 N1 2.273(4) 3_566 ?
Zn1 N2 2.020(4) . ?
Zn1 N2 2.020(4) 3_566 ?
Zn2 Cl2 2.207(2) . ?
Zn2 Cl3 2.201(2) . ?
Zn2 N4 2.050(4) . ?
Zn2 N4 2.050(4) 6_556 ?
N1 C1 1.327(6) . ?
N1 C5 1.355(5) . ?
N2 N3 1.377(5) . ?
N2 C6 1.329(5) . ?
N3 C7 1.327(5) . ?
N4 C6 1.345(5) . ?
N4 C7 1.359(5) . ?
C9' N5 1.489(15) . ?
C9' C8 1.548(17) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(6) . ?
C5 C6 1.458(6) . ?
C7 C7 1.456(8) 6_556 ?
N5 C9' 1.489(15) 6_556 ?
N5 C9 1.541(14) 6_556 ?
N5 C9 1.541(14) . ?
N5 C10 1.547(12) . ?
N5 C10 1.547(12) 6_556 ?
C9 C9 1.71(3) 6_556 ?
C9 C8 1.523(17) . ?
C10 C10 1.36(3) 6_556 ?
C10 C11 1.609(16) . ?
C11 C11 1.63(3) 6_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Zn1 N1 105.58(12) . 3_566 ?
Cl1 Zn1 N1 105.58(11) . . ?
N1 Zn1 N1 148.8(2) 3_566 . ?
N2 Zn1 Cl1 109.04(13) 3_566 . ?
N2 Zn1 Cl1 109.04(13) . . ?
N2 Zn1 N1 93.59(14) 3_566 . ?
N2 Zn1 N1 93.59(14) . 3_566 ?
N2 Zn1 N1 76.24(14) . . ?
N2 Zn1 N1 76.24(14) 3_566 3_566 ?
N2 Zn1 N2 141.9(3) 3_566 . ?
Cl3 Zn2 Cl2 114.74(9) . . ?
N4 Zn2 Cl2 113.41(12) . . ?
N4 Zn2 Cl2 113.41(12) 6_556 . ?
N4 Zn2 Cl3 114.17(12) . . ?
N4 Zn2 Cl3 114.17(12) 6_556 . ?
N4 Zn2 N4 83.16(19) . 6_556 ?
C1 N1 Zn1 129.5(3) . . ?
C1 N1 C5 118.3(4) . . ?
C5 N1 Zn1 112.1(3) . . ?
N3 N2 Zn1 131.8(3) . . ?
C6 N2 Zn1 118.0(3) . . ?
C6 N2 N3 108.4(3) . . ?
C7 N3 N2 103.2(3) . . ?
C6 N4 Zn2 147.6(3) . . ?
C6 N4 C7 101.9(4) . . ?
C7 N4 Zn2 110.6(3) . . ?
N5 C9' C8 112.7(11) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(5) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(5) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 113.4(4) . . ?
C4 C5 C6 125.1(4) . . ?
N2 C6 N4 111.7(4) . . ?
N2 C6 C5 119.7(4) . . ?
N4 C6 C5 128.5(4) . . ?
N3 C7 N4 114.8(4) . . ?
N3 C7 C7 127.4(2) . 6_556 ?
N4 C7 C7 117.7(2) . 6_556 ?
C9' N5 C9' 141.0(14) 6_556 . ?
C9' N5 C9 112.6(11) . 6_556 ?
C9' N5 C9 48.6(8) 6_556 6_556 ?
C9' N5 C9 48.6(8) . . ?
C9' N5 C9 112.6(11) 6_556 . ?
C9' N5 C10 64.3(8) . . ?
C9' N5 C10 113.2(10) 6_556 . ?
C9' N5 C10 113.2(10) . 6_556 ?
C9' N5 C10 64.3(8) 6_556 6_556 ?
C9 N5 C9 67.4(13) 6_556 . ?
C9 N5 C10 112.2(8) . . ?
C9 N5 C10 149.9(9) 6_556 . ?
C9 N5 C10 149.9(9) . 6_556 ?
C9 N5 C10 112.2(8) 6_556 6_556 ?
C10 N5 C10 52.0(10) . 6_556 ?
N5 C9 C9 56.3(6) . 6_556 ?
C8 C9 N5 111.2(10) . . ?
C8 C9 C9 153.8(7) . 6_556 ?
N5 C10 C11 110.8(9) . . ?
C10 C10 N5 64.0(5) 6_556 . ?
C10 C10 C11 94.8(8) 6_556 . ?
C10 C11 C11 85.2(8) . 6_556 ?
C9 C8 C9' 47.9(7) . . ?

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
Zn1 N1 C1 C2 -177.4(5) . . . . ?
Zn1 N1 C5 C4 178.2(4) . . . . ?
Zn1 N1 C5 C6 -0.6(5) . . . . ?
Zn1 N2 N3 C7 164.6(4) . . . . ?
Zn1 N2 C6 N4 -167.9(3) . . . . ?
Zn1 N2 C6 C5 9.5(6) . . . . ?
Zn2 N4 C6 N2 -179.6(4) . . . . ?
Zn2 N4 C6 C5 3.3(10) . . . . ?
Zn2 N4 C7 N3 179.5(3) . . . . ?
Zn2 N4 C7 C7 -3.6(3) . . . 6_556 ?
Cl1 Zn1 N1 C1 75.4(5) . . . . ?
Cl1 Zn1 N1 C5 -102.3(3) . . . . ?
Cl1 Zn1 N2 N3 -67.8(5) . . . . ?
Cl1 Zn1 N2 C6 94.9(4) . . . . ?
Cl2 Zn2 N4 C6 72.7(6) . . . . ?
Cl2 Zn2 N4 C7 -108.3(3) . . . . ?
Cl3 Zn2 N4 C6 -61.2(6) . . . . ?
Cl3 Zn2 N4 C7 117.7(3) . . . . ?
N1 Zn1 N1 C1 -104.6(5) 3_566 . . . ?
N1 Zn1 N1 C5 77.7(3) 3_566 . . . ?
N1 Zn1 N2 N3 -169.8(5) . . . . ?
N1 Zn1 N2 N3 40.1(5) 3_566 . . . ?
N1 Zn1 N2 C6 -7.1(4) . . . . ?
N1 Zn1 N2 C6 -157.2(4) 3_566 . . . ?
N1 C1 C2 C3 0.1(10) . . . . ?
N1 C5 C6 N2 -5.5(7) . . . . ?
N1 C5 C6 N4 171.5(5) . . . . ?
N2 Zn1 N1 C1 -35.5(5) 3_566 . . . ?
N2 Zn1 N1 C1 -178.3(5) . . . . ?
N2 Zn1 N1 C5 4.0(4) . . . . ?
N2 Zn1 N1 C5 146.8(4) 3_566 . . . ?
N2 Zn1 N2 N3 112.2(5) 3_566 . . . ?
N2 Zn1 N2 C6 -85.1(4) 3_566 . . . ?
N2 N3 C7 N4 0.3(6) . . . . ?
N2 N3 C7 C7 -176.2(2) . . . 6_556 ?
N3 N2 C6 N4 -1.4(6) . . . . ?
N3 N2 C6 C5 176.0(4) . . . . ?
N4 Zn2 N4 C6 -174.7(5) 6_556 . . . ?
N4 Zn2 N4 C7 4.3(4) 6_556 . . . ?
C9' N5 C9 C9 -18.3(8) 6_556 . . 6_556 ?
C9' N5 C9 C9 -157.3(10) . . . 6_556 ?
C9' N5 C9 C8 -172.2(10) 6_556 . . . ?
C9' N5 C9 C8 48.8(12) . . . . ?
C9' N5 C10 C10 21.3(8) 6_556 . . 6_556 ?
C9' N5 C10 C10 158.3(8) . . . 6_556 ?
C9' N5 C10 C11 73.2(12) . . . . ?
C9' N5 C10 C11 -63.8(14) 6_556 . . . ?
C1 N1 C5 C4 0.2(8) . . . . ?
C1 N1 C5 C6 -178.6(5) . . . . ?
C1 C2 C3 C4 -0.8(11) . . . . ?
C2 C3 C4 C5 1.1(10) . . . . ?
C3 C4 C5 N1 -0.8(9) . . . . ?
C3 C4 C5 C6 177.8(6) . . . . ?
C4 C5 C6 N2 175.8(5) . . . . ?
C4 C5 C6 N4 -7.3(9) . . . . ?
C5 N1 C1 C2 0.1(9) . . . . ?
C6 N2 N3 C7 0.6(6) . . . . ?
C6 N4 C7 N3 -1.0(6) . . . . ?
C6 N4 C7 C7 175.8(3) . . . 6_556 ?
C7 N4 C6 N2 1.4(6) . . . . ?
C7 N4 C6 C5 -175.7(5) . . . . ?
N5 C9' C8 C9 49.9(11) . . . . ?
N5 C9 C8 C9' -47.0(11) . . . . ?
N5 C10 C11 C11 64.0(7) . . . 6_556 ?
C9 N5 C9 C8 -153.9(7) 6_556 . . . ?
C9 N5 C10 C10 150.0(9) . . . 6_556 ?
C9 N5 C10 C10 67.1(16) 6_556 . . 6_556 ?
C9 N5 C10 C11 65.0(13) . . . . ?
C9 N5 C10 C11 -18(2) 6_556 . . . ?
C9 C9 C8 C9' -102.9(17) 6_556 . . . ?
C10 N5 C9 C9 -95.7(17) 6_556 . . 6_556 ?
C10 N5 C9 C9 -147.3(9) . . . 6_556 ?
C10 N5 C9 C8 58.8(13) . . . . ?
C10 N5 C9 C8 110.5(16) 6_556 . . . ?
C10 N5 C10 C11 -85.1(10) 6_556 . . . ?
C10 C10 C11 C11 0.000(2) 6_556 . . 6_556 ?
C8 C9' N5 C9' -122.4(18) . . . 6_556 ?
C8 C9' N5 C9 -48.4(12) . . . . ?
C8 C9' N5 C9 -71.1(13) . . . 6_556 ?
C8 C9' N5 C10 160.3(10) . . . 6_556 ?
C8 C9' N5 C10 141.8(15) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0215-ypf-008a
_database_code_depnum_ccdc_archive 'CCDC 1437372'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_audit_creation_date             2015-09-28
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.33(C126 H72 Cd18 Cl18 N72), 2(O1)'
_chemical_formula_sum            'C42 H24 Cd6 Cl6 N24 O2'
_chemical_formula_weight         1783.95
_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 0.0033 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'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x+2/3, y+1/3, z+1/3'
5 '-y+2/3, x-y+1/3, z+1/3'
6 '-x+y+2/3, -x+1/3, z+1/3'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-x, -y, -z'
11 'y, -x+y, -z'
12 'x-y, x, -z'
13 '-x+2/3, -y+1/3, -z+1/3'
14 'y+2/3, -x+y+1/3, -z+1/3'
15 'x-y+2/3, x+1/3, -z+1/3'
16 '-x+1/3, -y+2/3, -z+2/3'
17 'y+1/3, -x+y+2/3, -z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.4709(14)
_cell_length_b                   21.4709(14)
_cell_length_c                   11.9690(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4778.5(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    1525
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3829
_cell_measurement_theta_min      2.7695
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2550
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4659
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.77
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -81.00    6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3518  -76.0000  139.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega  -53.00   -7.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4455  -19.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega  -53.00  -21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3518   77.0000 -120.0000 32
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0289724000
_diffrn_orient_matrix_UB_12      -0.0063798000
_diffrn_orient_matrix_UB_13      0.0093090000
_diffrn_orient_matrix_UB_21      0.0123826000
_diffrn_orient_matrix_UB_22      0.0113653000
_diffrn_orient_matrix_UB_23      -0.0553341000
_diffrn_orient_matrix_UB_31      0.0215003000
_diffrn_orient_matrix_UB_32      0.0358600000
_diffrn_orient_matrix_UB_33      0.0191243000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1573
_reflns_number_total             2176
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0269P)²+8.2522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.14060(2) 0.20848(2) 0.02260(4) 0.04498(19) Uani 1 1 d . . .
Cl1 Cl 0.02187(8) 0.13636(9) 0.12244(15) 0.0574(5) Uani 1 1 d . . .
O1 O 0.0000 0.0000 0.311(6) 0.18(2) Uiso 0.25 3 d SP . .
N1 N 0.2581(2) 0.1611(2) 0.0907(4) 0.0371(11) Uani 1 1 d . . .
N2 N 0.2324(2) 0.2074(2) 0.1023(4) 0.0347(11) Uani 1 1 d . . .
N4 N 0.2036(3) 0.3117(2) 0.1550(4) 0.0450(13) Uani 1 1 d . . .
N5 N 0.3266(2) 0.2453(2) 0.2168(4) 0.0390(12) Uani 1 1 d . . .
C1 C 0.1895(4) 0.3646(4) 0.1756(7) 0.072(2) Uani 1 1 d . . .
H1 H 0.1503 0.3636 0.1408 0.086 Uiso 1 1 calc R . .
C2 C 0.2309(5) 0.4201(4) 0.2462(7) 0.082(3) Uani 1 1 d . . .
H2 H 0.2189 0.4555 0.2599 0.099 Uiso 1 1 calc R . .
C3 C 0.2890(4) 0.4240(4) 0.2963(7) 0.078(2) Uani 1 1 d . . .
H3 H 0.3179 0.4624 0.3429 0.093 Uiso 1 1 calc R . .
C4 C 0.3049(4) 0.3705(3) 0.2773(6) 0.0576(18) Uani 1 1 d . . .
H4 H 0.3442 0.3713 0.3115 0.069 Uiso 1 1 calc R . .
C5 C 0.2608(3) 0.3153(3) 0.2060(5) 0.0392(14) Uani 1 1 d . . .
C6 C 0.2743(3) 0.2561(3) 0.1759(5) 0.0357(13) Uani 1 1 d . . .
C7 C 0.3130(3) 0.1851(3) 0.1612(5) 0.0365(13) Uani 1 1 d . . .
O2 O 0.1090(19) 0.0862(19) 0.329(3) 0.108(13) Uiso 0.17 1 d P A 1
O2' O 0.049(4) 0.037(7) 0.466(8) 0.16(5) Uiso 0.08 1 d P . 2


_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
Cd1 Cl1 2.6289(17) 11 ?
Cd1 Cl1 2.5253(16) . ?
Cd1 N1 2.202(4) 12 ?
Cd1 N2 2.200(4) . ?
Cd1 N4 2.500(5) . ?
Cl1 Cd1 2.6289(17) 12 ?
N1 Cd1 2.202(4) 11 ?
N1 N2 1.365(5) . ?
N1 C7 1.326(6) . ?
N2 C6 1.317(6) . ?
N4 C1 1.338(7) . ?
N4 C5 1.339(7) . ?
N5 C6 1.348(6) . ?
N5 C7 1.349(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.366(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.349(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(8) . ?
C5 C6 1.482(7) . ?
C7 C7 1.448(10) 13 ?
O2' O2' 1.26(12) 12_556 ?
O2' O2' 1.26(12) 11_556 ?
O2' O2' 1.66(12) 3 ?
O2' O2' 1.66(12) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 101.82(8) . 11 ?
N1 Cd1 Cl1 96.01(13) 12 11 ?
N1 Cd1 Cl1 92.60(11) 12 . ?
N1 Cd1 N4 97.72(16) 12 . ?
N2 Cd1 Cl1 115.05(13) . . ?
N2 Cd1 Cl1 88.03(11) . 11 ?
N2 Cd1 N1 150.66(16) . 12 ?
N2 Cd1 N4 69.11(15) . . ?
N4 Cd1 Cl1 100.19(12) . . ?
N4 Cd1 Cl1 153.40(11) . 11 ?
Cd1 Cl1 Cd1 101.48(6) . 12 ?
N2 N1 Cd1 122.5(3) . 11 ?
C7 N1 Cd1 132.6(3) . 11 ?
C7 N1 N2 104.9(4) . . ?
N1 N2 Cd1 130.9(3) . . ?
C6 N2 Cd1 122.8(3) . . ?
C6 N2 N1 106.4(4) . . ?
C1 N4 Cd1 128.2(5) . . ?
C1 N4 C5 117.2(6) . . ?
C5 N4 Cd1 114.5(3) . . ?
C6 N5 C7 100.7(4) . . ?
N4 C1 H1 118.9 . . ?
N4 C1 C2 122.1(7) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(7) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.1(7) . . ?
C5 C4 H4 120.9 . . ?
N4 C5 C4 123.1(5) . . ?
N4 C5 C6 113.9(5) . . ?
C4 C5 C6 122.9(5) . . ?
N2 C6 N5 113.8(4) . . ?
N2 C6 C5 119.6(5) . . ?
N5 C6 C5 126.6(5) . . ?
N1 C7 N5 114.3(4) . . ?
N1 C7 C7 120.5(6) . 13 ?
N5 C7 C7 125.2(6) . 13 ?
O2' O2' O2' 82(10) 12_556 11_556 ?
O2' O2' O2' 90.00(3) 12_556 3 ?
O2' O2' O2' 49(5) 11_556 3 ?
O2' O2' O2' 49(5) 12_556 2 ?
O2' O2' O2' 90.00(3) 11_556 2 ?
O2' O2' O2' 60.000(15) 3 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 N2 Cd1 0.3(7) 11 . . . ?
Cd1 N1 N2 C6 179.9(4) 11 . . . ?
Cd1 N1 C7 N5 -179.8(4) 11 . . . ?
Cd1 N1 C7 C7 1.3(11) 11 . . 13 ?
Cd1 N2 C6 N5 178.7(4) . . . . ?
Cd1 N2 C6 C5 -1.2(7) . . . . ?
Cd1 N4 C1 C2 -176.5(6) . . . . ?
Cd1 N4 C5 C4 176.3(5) . . . . ?
Cd1 N4 C5 C6 -1.5(6) . . . . ?
Cl1 Cd1 Cl1 Cd1 -78.28(7) 11 . . 12 ?
Cl1 Cd1 N2 N1 88.0(5) . . . . ?
Cl1 Cd1 N2 N1 -14.1(5) 11 . . . ?
Cl1 Cd1 N2 C6 166.4(4) 11 . . . ?
Cl1 Cd1 N2 C6 -91.5(4) . . . . ?
Cl1 Cd1 N4 C1 -70.1(6) . . . . ?
Cl1 Cd1 N4 C1 144.5(5) 11 . . . ?
Cl1 Cd1 N4 C5 -31.7(6) 11 . . . ?
Cl1 Cd1 N4 C5 113.8(4) . . . . ?
N1 Cd1 Cl1 Cd1 18.42(14) 12 . . 12 ?
N1 Cd1 N2 N1 -112.9(3) 12 . . . ?
N1 Cd1 N2 C6 67.6(6) 12 . . . ?
N1 Cd1 N4 C1 24.0(6) 12 . . . ?
N1 Cd1 N4 C5 -152.1(4) 12 . . . ?
N1 N2 C6 N5 -0.9(6) . . . . ?
N1 N2 C6 C5 179.2(5) . . . . ?
N2 Cd1 Cl1 Cd1 -171.67(12) . . . 12 ?
N2 Cd1 N4 C1 176.9(6) . . . . ?
N2 Cd1 N4 C5 0.7(4) . . . . ?
N2 N1 C7 N5 -1.5(7) . . . . ?
N2 N1 C7 C7 179.6(7) . . . 13 ?
N4 Cd1 Cl1 Cd1 116.75(12) . . . 12 ?
N4 Cd1 N2 N1 179.7(5) . . . . ?
N4 Cd1 N2 C6 0.3(4) . . . . ?
N4 C1 C2 C3 1.4(14) . . . . ?
N4 C5 C6 N2 1.8(8) . . . . ?
N4 C5 C6 N5 -178.0(5) . . . . ?
C1 N4 C5 C4 -0.2(10) . . . . ?
C1 N4 C5 C6 -178.0(6) . . . . ?
C1 C2 C3 C4 -1.6(14) . . . . ?
C2 C3 C4 C5 1.0(12) . . . . ?
C3 C4 C5 N4 -0.1(11) . . . . ?
C3 C4 C5 C6 177.6(7) . . . . ?
C4 C5 C6 N2 -176.0(6) . . . . ?
C4 C5 C6 N5 4.1(10) . . . . ?
C5 N4 C1 C2 -0.4(11) . . . . ?
C6 N5 C7 N1 0.9(7) . . . . ?
C6 N5 C7 C7 179.8(8) . . . 13 ?
C7 N1 N2 Cd1 -178.1(4) . . . . ?
C7 N1 N2 C6 1.4(6) . . . . ?
C7 N5 C6 N2 0.0(6) . . . . ?
C7 N5 C6 C5 179.9(6) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0104-ypf-nqq107-q5-3
_database_code_depnum_ccdc_archive 'CCDC 1437373'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_audit_creation_date             2015-09-28
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.33(C126 H72 Cd18 I18 N72), 0.5(O2)'
_chemical_formula_sum            'C42 H24 Cd6 I6 N24 O'
_chemical_formula_weight         2316.65
_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 0.0033 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x+2/3, y+1/3, z+1/3'
5 '-y+2/3, x-y+1/3, z+1/3'
6 '-x+y+2/3, -x+1/3, z+1/3'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-x, -y, -z'
11 'y, -x+y, -z'
12 'x-y, x, -z'
13 '-x+2/3, -y+1/3, -z+1/3'
14 'y+2/3, -x+y+1/3, -z+1/3'
15 'x-y+2/3, x+1/3, -z+1/3'
16 '-x+1/3, -y+2/3, -z+2/3'
17 'y+1/3, -x+y+2/3, -z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   22.0601(14)
_cell_length_b                   22.0601(14)
_cell_length_c                   11.9194(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5023.4(8)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    1196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7751
_cell_measurement_theta_min      3.1925
_exptl_absorpt_coefficient_mu    4.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3174
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4746
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.20
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00   34.00   0.2500   65.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072  -38.0000   90.0000 344

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00   63.00   0.2500   65.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2072  178.0000  120.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega  -35.00   -6.00   0.2500   65.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8791   57.0000  -90.0000 116
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0018895000
_diffrn_orient_matrix_UB_12      0.0069812000
_diffrn_orient_matrix_UB_13      0.0582742000
_diffrn_orient_matrix_UB_21      -0.0211801000
_diffrn_orient_matrix_UB_22      0.0155715000
_diffrn_orient_matrix_UB_23      -0.0071135000
_diffrn_orient_matrix_UB_31      -0.0304431000
_diffrn_orient_matrix_UB_32      -0.0330465000
_diffrn_orient_matrix_UB_33      0.0088176000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1846
_reflns_number_total             2288
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.495
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0602P)²+22.3938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.64305(3) 0.43670(3) 0.18345(5) 0.0690(2) Uani 1 1 d . . .
Cd1 Cd 0.52260(3) 0.39611(2) 0.31672(5) 0.0569(2) Uani 1 1 d . . .
N1 N 0.5670(3) 0.4940(3) 0.4190(5) 0.0485(13) Uani 1 1 d . . .
N2 N 0.6365(3) 0.5403(3) 0.4254(5) 0.0490(13) Uani 1 1 d . . .
N3 N 0.5833(3) 0.5785(3) 0.5412(5) 0.0525(14) Uani 1 1 d . . .
N4 N 0.7667(3) 0.6420(3) 0.4761(6) 0.0643(16) Uani 1 1 d . . .
C1 C 0.8324(4) 0.6935(5) 0.4958(9) 0.096(3) Uani 1 1 d . . .
H1 H 0.8695 0.6912 0.4633 0.116 Uiso 1 1 calc R . .
C2 C 0.8462(6) 0.7499(6) 0.5630(12) 0.121(4) Uani 1 1 d . . .
H2 H 0.8921 0.7837 0.5790 0.146 Uiso 1 1 calc R . .
C3 C 0.7920(6) 0.7558(6) 0.6058(11) 0.113(4) Uani 1 1 d . . .
H3 H 0.8007 0.7951 0.6471 0.136 Uiso 1 1 calc R . .
C4 C 0.7245(5) 0.7031(4) 0.5873(8) 0.083(3) Uani 1 1 d . . .
H4 H 0.6870 0.7053 0.6183 0.099 Uiso 1 1 calc R . .
C5 C 0.7135(4) 0.6472(4) 0.5226(6) 0.0545(17) Uani 1 1 d . . .
C6 C 0.6442(3) 0.5890(3) 0.4968(6) 0.0509(16) Uani 1 1 d . . .
C7 C 0.5370(3) 0.5182(3) 0.4901(6) 0.0466(15) Uani 1 1 d . . .
O1 O 0.6667 0.3333 0.774(13) 0.40(11) Uiso 0.25 3 d SP . .
O2 O 0.631(9) 0.426(9) 0.681(15) 0.21(7) Uiso 0.08 1 d P . .


_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
I1 Cd1 2.9036(8) 17 ?
I1 Cd1 2.8295(8) . ?
Cd1 I1 2.9036(8) 18_545 ?
Cd1 N1 2.235(5) . ?
Cd1 N2 2.239(5) 18_545 ?
Cd1 N4 2.476(6) 18_545 ?
N1 N2 1.355(7) . ?
N1 C7 1.339(8) . ?
N2 Cd1 2.239(5) 17 ?
N2 C6 1.313(8) . ?
N3 C6 1.351(8) . ?
N3 C7 1.351(8) . ?
N4 Cd1 2.476(6) 17 ?
N4 C1 1.342(9) . ?
N4 C5 1.355(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(10) . ?
C5 C6 1.455(9) . ?
C7 C7 1.435(11) 10_666 ?
O1 O1 1.4(3) 16_656 ?

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
Cd1 I1 Cd1 90.488(17) . 17 ?
I1 Cd1 I1 100.48(3) . 18_545 ?
N1 Cd1 I1 96.42(13) . . ?
N1 Cd1 I1 97.11(15) . 18_545 ?
N1 Cd1 N2 149.50(19) . 18_545 ?
N1 Cd1 N4 93.3(2) . 18_545 ?
N2 Cd1 I1 91.96(13) 18_545 18_545 ?
N2 Cd1 I1 110.51(15) 18_545 . ?
N2 Cd1 N4 69.14(19) 18_545 18_545 ?
N4 Cd1 I1 99.14(16) 18_545 . ?
N4 Cd1 I1 156.58(15) 18_545 18_545 ?
N2 N1 Cd1 122.9(4) . . ?
C7 N1 Cd1 131.7(4) . . ?
C7 N1 N2 105.2(5) . . ?
N1 N2 Cd1 131.9(4) . 17 ?
C6 N2 Cd1 121.2(4) . 17 ?
C6 N2 N1 106.7(5) . . ?
C7 N3 C6 100.9(5) . . ?
C1 N4 Cd1 127.1(6) . 17 ?
C1 N4 C5 118.1(7) . . ?
C5 N4 Cd1 114.7(4) . 17 ?
N4 C1 H1 119.2 . . ?
N4 C1 C2 121.5(9) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(9) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(9) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(9) . . ?
C5 C4 H4 120.5 . . ?
N4 C5 C4 122.4(7) . . ?
N4 C5 C6 114.3(6) . . ?
C4 C5 C6 123.4(7) . . ?
N2 C6 N3 113.8(6) . . ?
N2 C6 C5 120.5(6) . . ?
N3 C6 C5 125.7(6) . . ?
N1 C7 N3 113.4(5) . . ?
N1 C7 C7 122.1(7) . 10_666 ?
N3 C7 C7 124.4(7) . 10_666 ?

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
I1 Cd1 N1 N2 84.5(5) 18_545 . . . ?
I1 Cd1 N1 N2 -17.0(5) . . . . ?
I1 Cd1 N1 C7 -89.9(6) 18_545 . . . ?
I1 Cd1 N1 C7 168.7(6) . . . . ?
Cd1 I1 Cd1 I1 -78.13(2) 17 . . 18_545 ?
Cd1 I1 Cd1 N1 20.35(15) 17 . . . ?
Cd1 I1 Cd1 N2 -174.23(14) 17 . . 18_545 ?
Cd1 I1 Cd1 N4 114.73(14) 17 . . 18_545 ?
Cd1 N1 N2 Cd1 -1.7(8) . . . 17 ?
Cd1 N1 N2 C6 -176.5(5) . . . . ?
Cd1 N1 C7 N3 176.1(5) . . . . ?
Cd1 N1 C7 C7 -2.9(12) . . . 10_666 ?
Cd1 N2 C6 N3 -175.0(5) 17 . . . ?
Cd1 N2 C6 C5 4.5(9) 17 . . . ?
Cd1 N4 C1 C2 176.0(9) 17 . . . ?
Cd1 N4 C5 C4 -174.8(7) 17 . . . ?
Cd1 N4 C5 C6 4.6(8) 17 . . . ?
N1 N2 C6 N3 0.6(8) . . . . ?
N1 N2 C6 C5 -180.0(6) . . . . ?
N2 Cd1 N1 N2 -169.3(3) 18_545 . . . ?
N2 Cd1 N1 C7 16.4(9) 18_545 . . . ?
N2 N1 C7 N3 1.0(8) . . . . ?
N2 N1 C7 C7 -177.9(8) . . . 10_666 ?
N4 Cd1 N1 N2 -116.6(5) 18_545 . . . ?
N4 Cd1 N1 C7 69.1(6) 18_545 . . . ?
N4 C1 C2 C3 -4(2) . . . . ?
N4 C5 C6 N2 -6.1(10) . . . . ?
N4 C5 C6 N3 173.3(7) . . . . ?
C1 N4 C5 C4 0.6(13) . . . . ?
C1 N4 C5 C6 180.0(8) . . . . ?
C1 C2 C3 C4 4(2) . . . . ?
C2 C3 C4 C5 -2.5(19) . . . . ?
C3 C4 C5 N4 0.0(15) . . . . ?
C3 C4 C5 C6 -179.3(10) . . . . ?
C4 C5 C6 N2 173.3(8) . . . . ?
C4 C5 C6 N3 -7.3(13) . . . . ?
C5 N4 C1 C2 1.2(16) . . . . ?
C6 N3 C7 N1 -0.7(8) . . . . ?
C6 N3 C7 C7 178.3(9) . . . 10_666 ?
C7 N1 N2 Cd1 174.0(5) . . . 17 ?
C7 N1 N2 C6 -0.9(7) . . . . ?
C7 N3 C6 N2 0.1(8) . . . . ?
C7 N3 C6 C5 -179.4(7) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0106-ypf1437-hk24
_database_code_depnum_ccdc_archive 'CCDC 1437374'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_audit_creation_date             2015-09-28
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H10 Br2 Cd2 N8 O'
_chemical_formula_sum            'C14 H10 Br2 Cd2 N8 O'
_chemical_formula_weight         690.92
_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 0.0033 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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.269(2)
_cell_length_b                   15.3212(14)
_cell_length_c                   9.0739(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.921(16)
_cell_angle_gamma                90.00
_cell_volume                     1837.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8536
_cell_measurement_theta_min      2.9305
_exptl_absorpt_coefficient_mu    6.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8198
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.94
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -73.00  -42.00   1.0000   17.2900
omega____ theta____ kappa____ phi______ frames
    -      -16.8791 -178.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega    6.00   38.00   1.0000   17.2900
omega____ theta____ kappa____ phi______ frames
    -       18.2854  -95.0000 -116.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   86.00   1.0000   17.2900
omega____ theta____ kappa____ phi______ frames
    -       18.2854   57.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega  -33.00   33.00   1.0000   17.2900
omega____ theta____ kappa____ phi______ frames
    -       18.2854  -57.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega   -4.00   21.00   1.0000   17.2900
omega____ theta____ kappa____ phi______ frames
    -       18.2854   38.0000 -150.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0475751000
_diffrn_orient_matrix_UB_12      -0.0212930000
_diffrn_orient_matrix_UB_13      -0.0056984000
_diffrn_orient_matrix_UB_21      0.0222635000
_diffrn_orient_matrix_UB_22      -0.0373063000
_diffrn_orient_matrix_UB_23      -0.0302226000
_diffrn_orient_matrix_UB_31      0.0106483000
_diffrn_orient_matrix_UB_32      -0.0172461000
_diffrn_orient_matrix_UB_33      0.0722935000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2152
_reflns_number_total             3747
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         2.076
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0534P)²+1.4792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1686
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.49864(6) 0.11953(5) -0.00906(8) 0.0325(3) Uani 1 1 d . . .
Cd2 Cd 0.26096(7) 0.00631(5) 0.34946(11) 0.0377(3) Uani 1 1 d . . .
Br1 Br 0.64427(10) 0.00415(7) 0.07780(15) 0.0418(4) Uani 1 1 d . . .
Br2 Br 0.08993(12) -0.02289(10) 0.2012(2) 0.0683(5) Uani 1 1 d . . .
O1 O 0.4134(9) 0.0227(7) 0.5648(12) 0.087(4) Uani 1 1 d . . .
H1 H 0.3869 0.0264 0.6466 0.104 Uiso 1 1 d R . .
H2 H 0.3833 0.0579 0.5034 0.104 Uiso 1 1 d R . .
N1 N 0.1938(8) 0.1283(6) 0.4751(12) 0.053(3) Uani 1 1 d . . .
N2 N 0.3465(7) 0.1301(5) 0.2870(10) 0.032(2) Uani 1 1 d . . .
N3 N 0.4320(7) 0.1521(5) 0.2160(9) 0.031(2) Uani 1 1 d . . .
N4 N 0.4009(7) 0.2627(6) 0.3653(10) 0.036(2) Uani 1 1 d . . .
N5 N 0.5926(6) 0.2503(6) 0.0983(10) 0.031(2) Uani 1 1 d . . .
N6 N 0.5673(7) 0.3557(5) 0.2630(9) 0.032(2) Uani 1 1 d . . .
N7 N 0.6447(7) 0.3820(5) 0.1819(9) 0.028(2) Uani 1 1 d . . .
N8 N 0.7708(7) 0.4031(6) -0.0469(10) 0.043(3) Uani 1 1 d . . .
C1 C 0.1084(11) 0.1323(9) 0.5406(17) 0.073(5) Uani 1 1 d . . .
H1A H 0.0724 0.0810 0.5513 0.088 Uiso 1 1 calc R . .
C2 C 0.0691(13) 0.2103(10) 0.5950(17) 0.081(6) Uani 1 1 d . . .
H2A H 0.0084 0.2102 0.6390 0.097 Uiso 1 1 calc R . .
C3 C 0.1212(11) 0.2846(9) 0.5819(17) 0.072(5) Uani 1 1 d . . .
H3 H 0.0976 0.3369 0.6184 0.086 Uiso 1 1 calc R . .
C4 C 0.2089(11) 0.2825(8) 0.5147(15) 0.058(4) Uani 1 1 d . . .
H4 H 0.2455 0.3336 0.5041 0.070 Uiso 1 1 calc R . .
C5 C 0.2442(9) 0.2032(7) 0.4615(12) 0.034(3) Uani 1 1 d . . .
C6 C 0.3332(9) 0.1987(7) 0.3766(13) 0.039(3) Uani 1 1 d . . .
C7 C 0.4583(9) 0.2296(7) 0.2625(11) 0.032(3) Uani 1 1 d . . .
C8 C 0.5395(8) 0.2786(7) 0.2091(12) 0.028(3) Uani 1 1 d . . .
C9 C 0.6576(8) 0.3179(7) 0.0833(12) 0.031(3) Uani 1 1 d . . .
C10 C 0.7349(8) 0.3222(7) -0.0216(12) 0.035(3) Uani 1 1 d . . .
C11 C 0.7729(9) 0.2494(7) -0.0858(13) 0.042(3) Uani 1 1 d . . .
H11 H 0.7512 0.1944 -0.0590 0.050 Uiso 1 1 calc R . .
C12 C 0.8422(10) 0.2566(9) -0.1883(15) 0.063(5) Uani 1 1 d . . .
H12 H 0.8674 0.2075 -0.2327 0.075 Uiso 1 1 calc R . .
C13 C 0.8736(10) 0.3405(9) -0.2240(15) 0.062(4) Uani 1 1 d . . .
H13 H 0.9179 0.3489 -0.2968 0.074 Uiso 1 1 calc R . .
C14 C 0.8367(10) 0.4120(10) -0.1473(14) 0.065(4) Uani 1 1 d . . .
H14 H 0.8596 0.4677 -0.1680 0.078 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Br1 2.7153(15) 3_655 ?
Cd1 Br1 2.6869(15) . ?
Cd1 N3 2.348(8) . ?
Cd1 N4 2.447(9) 4_565 ?
Cd1 N5 2.511(8) . ?
Cd1 N6 2.362(8) 4_565 ?
Cd2 Br2 2.576(2) . ?
Cd2 H2 2.1954 . ?
Cd2 N1 2.400(9) . ?
Cd2 N2 2.307(8) . ?
Cd2 N7 2.310(8) 2_645 ?
Cd2 N8 2.453(9) 2_645 ?
Br1 Cd1 2.7153(15) 3_655 ?
O1 H1 0.8500 . ?
O1 H2 0.8499 . ?
N1 C1 1.326(14) . ?
N1 C5 1.340(13) . ?
N2 N3 1.392(10) . ?
N2 C6 1.349(12) . ?
N3 C7 1.299(13) . ?
N4 Cd1 2.447(9) 4_566 ?
N4 C6 1.340(13) . ?
N4 C7 1.353(12) . ?
N5 C8 1.348(12) . ?
N5 C9 1.363(13) . ?
N6 Cd1 2.362(8) 4_566 ?
N6 N7 1.374(10) . ?
N6 C8 1.318(13) . ?
N7 Cd2 2.310(8) 2_655 ?
N7 C9 1.349(12) . ?
N8 Cd2 2.453(9) 2_655 ?
N8 C10 1.354(13) . ?
N8 C14 1.323(12) . ?
C1 H1A 0.9300 . ?
C1 C2 1.408(18) . ?
C2 H2A 0.9300 . ?
C2 C3 1.343(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.360(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.402(14) . ?
C5 C6 1.465(13) . ?
C7 C8 1.431(15) . ?
C9 C10 1.459(13) . ?
C10 C11 1.373(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.409(17) . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Cd1 Br1 94.52(5) . 3_655 ?
N3 Cd1 Br1 101.5(2) . . ?
N3 Cd1 Br1 92.3(2) . 3_655 ?
N3 Cd1 N4 91.4(3) . 4_565 ?
N3 Cd1 N5 72.8(3) . . ?
N3 Cd1 N6 158.5(3) . 4_565 ?
N4 Cd1 Br1 94.3(2) 4_565 3_655 ?
N4 Cd1 Br1 164.0(2) 4_565 . ?
N4 Cd1 N5 79.5(3) 4_565 . ?
N5 Cd1 Br1 163.61(19) . 3_655 ?
N5 Cd1 Br1 95.2(2) . . ?
N6 Cd1 Br1 92.3(2) 4_565 . ?
N6 Cd1 Br1 103.0(2) 4_565 3_655 ?
N6 Cd1 N4 72.7(3) 4_565 4_565 ?
N6 Cd1 N5 89.7(3) 4_565 . ?
Br2 Cd2 H2 164.7 . . ?
N1 Cd2 Br2 92.1(3) . . ?
N1 Cd2 H2 72.7 . . ?
N1 Cd2 N8 93.5(3) . 2_645 ?
N2 Cd2 Br2 116.4(2) . . ?
N2 Cd2 H2 60.5 . . ?
N2 Cd2 N1 71.7(3) . . ?
N2 Cd2 N7 111.4(3) . 2_645 ?
N2 Cd2 N8 146.0(3) . 2_645 ?
N7 Cd2 Br2 104.8(2) 2_645 . ?
N7 Cd2 H2 89.8 2_645 . ?
N7 Cd2 N1 158.1(4) 2_645 . ?
N7 Cd2 N8 71.8(3) 2_645 2_645 ?
N8 Cd2 Br2 94.0(2) 2_645 . ?
N8 Cd2 H2 86.1 2_645 . ?
Cd1 Br1 Cd1 85.48(5) . 3_655 ?
H1 O1 H2 108.9 . . ?
C1 N1 Cd2 128.0(8) . . ?
C1 N1 C5 117.0(10) . . ?
C5 N1 Cd2 114.5(7) . . ?
N3 N2 Cd2 138.6(6) . . ?
C6 N2 Cd2 113.5(6) . . ?
C6 N2 N3 104.2(8) . . ?
N2 N3 Cd1 137.2(7) . . ?
C7 N3 Cd1 111.5(6) . . ?
C7 N3 N2 106.1(8) . . ?
C6 N4 Cd1 146.7(7) . 4_566 ?
C6 N4 C7 101.5(9) . . ?
C7 N4 Cd1 106.9(7) . 4_566 ?
C8 N5 Cd1 105.8(6) . . ?
C8 N5 C9 101.8(8) . . ?
C9 N5 Cd1 149.9(7) . . ?
N7 N6 Cd1 141.6(6) . 4_566 ?
C8 N6 Cd1 110.6(6) . 4_566 ?
C8 N6 N7 105.2(8) . . ?
N6 N7 Cd2 138.2(6) . 2_655 ?
C9 N7 Cd2 114.7(6) . 2_655 ?
C9 N7 N6 106.5(8) . . ?
C10 N8 Cd2 112.4(7) . 2_655 ?
C14 N8 Cd2 127.0(8) . 2_655 ?
C14 N8 C10 118.3(10) . . ?
N1 C1 H1A 118.2 . . ?
N1 C1 C2 123.6(12) . . ?
C2 C1 H1A 118.2 . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 C1 118.7(13) . . ?
C3 C2 H2A 120.7 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(13) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(11) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.8(10) . . ?
N1 C5 C6 116.0(9) . . ?
C4 C5 C6 122.0(10) . . ?
N2 C6 C5 120.5(10) . . ?
N4 C6 N2 113.6(9) . . ?
N4 C6 C5 125.5(10) . . ?
N3 C7 N4 114.5(10) . . ?
N3 C7 C8 124.0(10) . . ?
N4 C7 C8 121.5(10) . . ?
N5 C8 C7 122.7(10) . . ?
N6 C8 N5 114.7(9) . . ?
N6 C8 C7 122.6(9) . . ?
N5 C9 C10 125.9(9) . . ?
N7 C9 N5 111.7(9) . . ?
N7 C9 C10 122.4(10) . . ?
N8 C10 C9 115.4(9) . . ?
N8 C10 C11 121.6(10) . . ?
C11 C10 C9 123.0(10) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(11) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.6(12) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.5(11) . . ?
C14 C13 H13 120.7 . . ?
N8 C14 C13 122.6(13) . . ?
N8 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?

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
Cd1 N3 C7 N4 161.8(8) . . . . ?
Cd1 N3 C7 C8 -16.8(15) . . . . ?
Cd1 N4 C6 N2 -148.5(10) 4_566 . . . ?
Cd1 N4 C6 C5 39(2) 4_566 . . . ?
Cd1 N4 C7 N3 160.9(8) 4_566 . . . ?
Cd1 N4 C7 C8 -20.4(13) 4_566 . . . ?
Cd1 N5 C8 N6 -169.0(8) . . . . ?
Cd1 N5 C8 C7 10.0(13) . . . . ?
Cd1 N5 C9 N7 157.6(11) . . . . ?
Cd1 N5 C9 C10 -24(2) . . . . ?
Cd1 N6 N7 Cd2 -30.7(17) 4_566 . . 2_655 ?
Cd1 N6 N7 C9 158.9(9) 4_566 . . . ?
Cd1 N6 C8 N5 -165.6(8) 4_566 . . . ?
Cd1 N6 C8 C7 15.4(14) 4_566 . . . ?
Cd2 N1 C1 C2 -171.5(13) . . . . ?
Cd2 N1 C5 C4 173.2(10) . . . . ?
Cd2 N1 C5 C6 -1.7(14) . . . . ?
Cd2 N2 N3 Cd1 51.3(15) . . . . ?
Cd2 N2 N3 C7 -157.9(9) . . . . ?
Cd2 N2 C6 N4 164.2(8) . . . . ?
Cd2 N2 C6 C5 -22.8(15) . . . . ?
Cd2 N7 C9 N5 -173.8(7) 2_655 . . . ?
Cd2 N7 C9 C10 7.9(14) 2_655 . . . ?
Cd2 N8 C10 C9 19.9(13) 2_655 . . . ?
Cd2 N8 C10 C11 -157.1(10) 2_655 . . . ?
Cd2 N8 C14 C13 158.8(11) 2_655 . . . ?
Br1 Cd1 Br1 Cd1 0.0 3_655 . . 3_655 ?
Br1 Cd1 N3 N2 -8.2(9) 3_655 . . . ?
Br1 Cd1 N3 N2 -103.2(9) . . . . ?
Br1 Cd1 N3 C7 107.0(8) . . . . ?
Br1 Cd1 N3 C7 -157.9(8) 3_655 . . . ?
Br1 Cd1 N5 C8 12.9(13) 3_655 . . . ?
Br1 Cd1 N5 C8 -113.2(7) . . . . ?
Br1 Cd1 N5 C9 -143.3(11) 3_655 . . . ?
Br1 Cd1 N5 C9 90.6(15) . . . . ?
Br2 Cd2 N1 C1 47.8(13) . . . . ?
Br2 Cd2 N1 C5 -124.1(9) . . . . ?
Br2 Cd2 N2 N3 -107.9(10) . . . . ?
Br2 Cd2 N2 C6 98.2(9) . . . . ?
N1 Cd2 N2 N3 169.0(11) . . . . ?
N1 Cd2 N2 C6 15.1(9) . . . . ?
N1 C1 C2 C3 -1(3) . . . . ?
N1 C5 C6 N2 16.8(18) . . . . ?
N1 C5 C6 N4 -171.2(12) . . . . ?
N2 Cd2 N1 C1 164.9(14) . . . . ?
N2 Cd2 N1 C5 -6.9(9) . . . . ?
N2 N3 C7 N4 2.6(13) . . . . ?
N2 N3 C7 C8 -176.0(11) . . . . ?
N3 Cd1 Br1 Cd1 93.3(2) . . . 3_655 ?
N3 Cd1 N5 C8 -12.7(7) . . . . ?
N3 Cd1 N5 C9 -168.9(15) . . . . ?
N3 N2 C6 N4 1.7(14) . . . . ?
N3 N2 C6 C5 174.6(10) . . . . ?
N3 C7 C8 N5 4.1(19) . . . . ?
N3 C7 C8 N6 -177.0(11) . . . . ?
N4 Cd1 Br1 Cd1 -123.4(8) 4_565 . . 3_655 ?
N4 Cd1 N3 N2 86.2(9) 4_565 . . . ?
N4 Cd1 N3 C7 -63.5(8) 4_565 . . . ?
N4 Cd1 N5 C8 82.1(7) 4_565 . . . ?
N4 Cd1 N5 C9 -74.1(15) 4_565 . . . ?
N4 C7 C8 N5 -174.4(10) . . . . ?
N4 C7 C8 N6 4.5(18) . . . . ?
N5 Cd1 Br1 Cd1 166.78(19) . . . 3_655 ?
N5 Cd1 N3 N2 164.8(10) . . . . ?
N5 Cd1 N3 C7 15.1(8) . . . . ?
N5 C9 C10 N8 162.1(11) . . . . ?
N5 C9 C10 C11 -21.0(19) . . . . ?
N6 Cd1 Br1 Cd1 -103.3(2) 4_565 . . 3_655 ?
N6 Cd1 N3 N2 127.6(10) 4_565 . . . ?
N6 Cd1 N3 C7 -22.1(13) 4_565 . . . ?
N6 Cd1 N5 C8 154.5(7) 4_565 . . . ?
N6 Cd1 N5 C9 -1.7(15) 4_565 . . . ?
N6 N7 C9 N5 -0.8(13) . . . . ?
N6 N7 C9 C10 -179.1(10) . . . . ?
N7 Cd2 N1 C1 -93.0(15) 2_645 . . . ?
N7 Cd2 N1 C5 95.1(11) 2_645 . . . ?
N7 Cd2 N2 N3 12.1(11) 2_645 . . . ?
N7 Cd2 N2 C6 -141.8(8) 2_645 . . . ?
N7 N6 C8 N5 0.4(13) . . . . ?
N7 N6 C8 C7 -178.6(10) . . . . ?
N7 C9 C10 N8 -19.9(17) . . . . ?
N7 C9 C10 C11 157.1(12) . . . . ?
N8 Cd2 N1 C1 -46.4(13) 2_645 . . . ?
N8 Cd2 N1 C5 141.7(9) 2_645 . . . ?
N8 Cd2 N2 N3 100.9(11) 2_645 . . . ?
N8 Cd2 N2 C6 -53.0(11) 2_645 . . . ?
N8 C10 C11 C12 -6(2) . . . . ?
C1 N1 C5 C4 0(2) . . . . ?
C1 N1 C5 C6 -174.5(12) . . . . ?
C1 C2 C3 C4 1(3) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 N1 0(2) . . . . ?
C3 C4 C5 C6 174.4(13) . . . . ?
C4 C5 C6 N2 -158.1(13) . . . . ?
C4 C5 C6 N4 14(2) . . . . ?
C5 N1 C1 C2 0(2) . . . . ?
C6 N2 N3 Cd1 -153.3(9) . . . . ?
C6 N2 N3 C7 -2.5(12) . . . . ?
C6 N4 C7 N3 -1.5(14) . . . . ?
C6 N4 C7 C8 177.1(11) . . . . ?
C7 N4 C6 N2 -0.2(14) . . . . ?
C7 N4 C6 C5 -172.7(12) . . . . ?
C8 N5 C9 N7 1.0(13) . . . . ?
C8 N5 C9 C10 179.3(11) . . . . ?
C8 N6 N7 Cd2 170.6(8) . . . 2_655 ?
C8 N6 N7 C9 0.2(12) . . . . ?
C9 N5 C8 N6 -0.9(13) . . . . ?
C9 N5 C8 C7 178.1(11) . . . . ?
C9 C10 C11 C12 177.2(12) . . . . ?
C10 N8 C14 C13 -3(2) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C11 C12 C13 C14 3(2) . . . . ?
C12 C13 C14 N8 -3(2) . . . . ?
C14 N8 C10 C9 -176.1(12) . . . . ?
C14 N8 C10 C11 6.9(19) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0318-ypf-018b
_database_code_depnum_ccdc_archive 'CCDC 1437375'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_audit_creation_date             2012-03-19
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H10 Cd2 I4 N8'
_chemical_formula_sum            'C14 H10 Cd2 I4 N8'
_chemical_formula_weight         1022.72
_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 0.0033 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.5634(4)
_cell_length_b                   10.2048(4)
_cell_length_c                   14.7545(7)
_cell_angle_alpha                77.097(4)
_cell_angle_beta                 84.449(4)
_cell_angle_gamma                88.279(4)
_cell_volume                     1104.79(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4612
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7041
_cell_measurement_theta_min      2.8391
_exptl_absorpt_coefficient_mu    7.532
_exptl_absorpt_correction_T_max  0.405
_exptl_absorpt_correction_T_min  0.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9130
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.84
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   48.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      -20.4299   77.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega    3.00   29.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      -20.4299   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -53.00   51.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      -20.4299   77.0000  150.0000 104

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00   51.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      -20.4299   77.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00   37.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -       21.5236   77.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega   -9.00   93.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -       21.5236   77.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
  7 omega   -2.00   62.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -       21.5236   57.0000  -90.0000 64
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0159299000
_diffrn_orient_matrix_UB_12      -0.0697161000
_diffrn_orient_matrix_UB_13      0.0061448000
_diffrn_orient_matrix_UB_21      -0.0204624000
_diffrn_orient_matrix_UB_22      -0.0051719000
_diffrn_orient_matrix_UB_23      0.0486029000
_diffrn_orient_matrix_UB_31      -0.0905872000
_diffrn_orient_matrix_UB_32      0.0140724000
_diffrn_orient_matrix_UB_33      -0.0072991000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3765
_reflns_number_total             4528
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         2.012
_refine_diff_density_min         -4.578
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0634P)²+25.2167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1563
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.09963(11) 0.69622(8) 0.85147(6) 0.0347(2) Uani 1 1 d . . .
I2 I 0.59386(11) 0.89364(8) 0.85019(6) 0.0353(2) Uani 1 1 d . . .
I3 I 0.30604(13) 0.99096(10) 0.61944(7) 0.0489(3) Uani 1 1 d . . .
I4 I -0.19098(11) 0.75856(9) 0.61013(6) 0.0391(2) Uani 1 1 d . . .
Cd1 Cd 0.44623(12) 0.75662(8) 0.71973(6) 0.0316(2) Uani 1 1 d . . .
Cd2 Cd -0.06177(12) 0.91321(8) 0.72821(6) 0.0324(2) Uani 1 1 d . . .
N1 N 0.5153(12) 0.5376(9) 0.7906(6) 0.0245(19) Uani 1 1 d . . .
N2 N 0.3579(12) 0.6031(9) 0.6200(6) 0.0243(19) Uani 1 1 d . . .
N3 N 0.3540(14) 0.3829(10) 0.6169(7) 0.034(2) Uani 1 1 d . . .
N4 N 0.2845(14) 0.4591(9) 0.5413(7) 0.032(2) Uani 1 1 d . . .
H4 H 0.2437 0.4279 0.4981 0.038 Uiso 1 1 calc R . .
N5 N 0.1495(14) 0.6470(9) 0.3973(6) 0.030(2) Uani 1 1 d . . .
N6 N 0.2259(13) 0.8219(9) 0.4494(6) 0.028(2) Uani 1 1 d . . .
H6 H 0.2680 0.8676 0.4847 0.033 Uiso 1 1 calc R . .
N7 N 0.1530(13) 0.8740(9) 0.3694(6) 0.028(2) Uani 1 1 d . . .
N8 N -0.0081(12) 0.9066(9) 0.2078(6) 0.0259(19) Uani 1 1 d . . .
C1 C 0.5876(16) 0.5045(12) 0.8729(8) 0.032(3) Uani 1 1 d . . .
H1 H 0.6188 0.5733 0.9002 0.038 Uiso 1 1 calc R . .
C2 C 0.6169(17) 0.3757(14) 0.9175(8) 0.038(3) Uani 1 1 d . . .
H2 H 0.6643 0.3571 0.9749 0.045 Uiso 1 1 calc R . .
C3 C 0.5764(17) 0.2736(13) 0.8776(9) 0.040(3) Uani 1 1 d . . .
H3 H 0.5945 0.1849 0.9083 0.048 Uiso 1 1 calc R . .
C4 C 0.5078(16) 0.3016(12) 0.7911(9) 0.034(3) Uani 1 1 d . . .
H4A H 0.4836 0.2333 0.7618 0.040 Uiso 1 1 calc R . .
C5 C 0.4771(14) 0.4357(10) 0.7504(7) 0.021(2) Uani 1 1 d . . .
C6 C 0.3978(15) 0.4741(10) 0.6613(7) 0.024(2) Uani 1 1 d . . .
C7 C 0.2878(13) 0.5885(10) 0.5428(7) 0.020(2) Uani 1 1 d . . .
C8 C 0.2223(15) 0.6861(11) 0.4656(8) 0.026(2) Uani 1 1 d . . .
C9 C 0.1104(14) 0.7658(10) 0.3403(7) 0.024(2) Uani 1 1 d . . .
C10 C 0.0276(14) 0.7802(11) 0.2521(7) 0.024(2) Uani 1 1 d . . .
C11 C -0.0012(16) 0.6700(12) 0.2153(8) 0.032(3) Uani 1 1 d . . .
H11 H 0.0273 0.5836 0.2467 0.038 Uiso 1 1 calc R . .
C12 C -0.0735(17) 0.6916(14) 0.1304(8) 0.037(3) Uani 1 1 d . . .
H12 H -0.0951 0.6195 0.1042 0.044 Uiso 1 1 calc R . .
C13 C -0.1130(17) 0.8205(13) 0.0854(9) 0.036(3) Uani 1 1 d . . .
H13 H -0.1622 0.8367 0.0285 0.043 Uiso 1 1 calc R . .
C14 C -0.0791(18) 0.9240(14) 0.1253(9) 0.040(3) Uani 1 1 d . . .
H14 H -0.1061 1.0110 0.0943 0.048 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cd1 3.0994(12) . ?
I1 Cd2 2.8582(11) . ?
I2 Cd1 2.9358(12) . ?
I2 Cd2 3.0045(12) 1_655 ?
I3 Cd1 2.7574(13) . ?
I3 Cd2 3.1055(14) . ?
I4 Cd1 3.0455(12) 1_455 ?
I4 Cd2 2.8515(11) . ?
Cd1 I4 3.0455(12) 1_655 ?
Cd1 N1 2.314(9) . ?
Cd1 N2 2.519(9) . ?
Cd2 I2 3.0045(12) 1_455 ?
Cd2 N7 2.443(9) 2_576 ?
Cd2 N8 2.341(9) 2_576 ?
N1 C1 1.350(14) . ?
N1 C5 1.357(14) . ?
N2 C6 1.360(13) . ?
N2 C7 1.341(13) . ?
N3 N4 1.352(13) . ?
N3 C6 1.318(14) . ?
N4 H4 0.8600 . ?
N4 C7 1.326(14) . ?
N5 C8 1.332(14) . ?
N5 C9 1.355(14) . ?
N6 H6 0.8600 . ?
N6 N7 1.345(12) . ?
N6 C8 1.354(14) . ?
N7 Cd2 2.443(9) 2_576 ?
N7 C9 1.329(14) . ?
N8 Cd2 2.341(9) 2_576 ?
N8 C10 1.342(14) . ?
N8 C14 1.351(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.355(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(17) . ?
C4 H4A 0.9300 . ?
C4 C5 1.388(15) . ?
C5 C6 1.466(14) . ?
C7 C8 1.452(14) . ?
C9 C10 1.474(14) . ?
C10 C11 1.386(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(17) . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cd2 I1 Cd1 87.36(3) . . ?
Cd1 I2 Cd2 87.75(3) . 1_655 ?
Cd1 I3 Cd2 89.04(4) . . ?
Cd2 I4 Cd1 88.51(3) . 1_455 ?
I2 Cd1 I1 90.72(3) . . ?
I2 Cd1 I4 90.42(3) . 1_655 ?
I3 Cd1 I1 92.16(4) . . ?
I3 Cd1 I2 93.14(4) . . ?
I3 Cd1 I4 99.39(4) . 1_655 ?
I4 Cd1 I1 168.32(4) 1_655 . ?
N1 Cd1 I1 82.6(2) . . ?
N1 Cd1 I2 98.5(2) . . ?
N1 Cd1 I3 167.2(2) . . ?
N1 Cd1 I4 85.7(2) . 1_655 ?
N1 Cd1 N2 71.4(3) . . ?
N2 Cd1 I1 91.7(2) . . ?
N2 Cd1 I2 169.2(2) . . ?
N2 Cd1 I3 97.3(2) . . ?
N2 Cd1 I4 85.1(2) . 1_655 ?
I1 Cd2 I2 93.44(3) . 1_455 ?
I1 Cd2 I3 90.13(3) . . ?
I2 Cd2 I3 167.03(4) 1_455 . ?
I4 Cd2 I1 97.17(4) . . ?
I4 Cd2 I2 92.90(3) . 1_455 ?
I4 Cd2 I3 99.03(4) . . ?
N7 Cd2 I1 168.4(2) 2_576 . ?
N7 Cd2 I2 91.7(2) 2_576 1_455 ?
N7 Cd2 I3 82.7(2) 2_576 . ?
N7 Cd2 I4 93.0(2) 2_576 . ?
N8 Cd2 I1 100.3(2) 2_576 . ?
N8 Cd2 I2 87.1(2) 2_576 1_455 ?
N8 Cd2 I3 80.0(2) 2_576 . ?
N8 Cd2 I4 162.5(2) 2_576 . ?
N8 Cd2 N7 69.6(3) 2_576 2_576 ?
C1 N1 Cd1 123.0(8) . . ?
C1 N1 C5 117.4(9) . . ?
C5 N1 Cd1 119.6(7) . . ?
C6 N2 Cd1 109.0(7) . . ?
C7 N2 Cd1 148.8(7) . . ?
C7 N2 C6 102.3(9) . . ?
C6 N3 N4 102.1(9) . . ?
N3 N4 H4 124.5 . . ?
C7 N4 N3 111.0(9) . . ?
C7 N4 H4 124.5 . . ?
C8 N5 C9 102.4(9) . . ?
N7 N6 H6 125.4 . . ?
N7 N6 C8 109.1(9) . . ?
C8 N6 H6 125.4 . . ?
N6 N7 Cd2 142.3(7) . 2_576 ?
C9 N7 Cd2 114.2(7) . 2_576 ?
C9 N7 N6 103.3(9) . . ?
C10 N8 Cd2 119.8(7) . 2_576 ?
C10 N8 C14 117.5(10) . . ?
C14 N8 Cd2 122.6(8) . 2_576 ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(11) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(11) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(11) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4A 121.4 . . ?
C5 C4 C3 117.3(11) . . ?
C5 C4 H4A 121.4 . . ?
N1 C5 C4 122.6(10) . . ?
N1 C5 C6 116.4(9) . . ?
C4 C5 C6 121.0(10) . . ?
N2 C6 C5 123.6(9) . . ?
N3 C6 N2 115.0(10) . . ?
N3 C6 C5 121.3(9) . . ?
N2 C7 C8 131.7(10) . . ?
N4 C7 N2 109.6(9) . . ?
N4 C7 C8 118.7(9) . . ?
N5 C8 N6 110.5(9) . . ?
N5 C8 C7 121.1(10) . . ?
N6 C8 C7 128.4(9) . . ?
N5 C9 C10 124.9(10) . . ?
N7 C9 N5 114.7(10) . . ?
N7 C9 C10 120.4(9) . . ?
N8 C10 C9 115.8(9) . . ?
N8 C10 C11 122.5(10) . . ?
C11 C10 C9 121.6(10) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(11) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(11) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.9(11) . . ?
C14 C13 H13 120.5 . . ?
N8 C14 C13 123.2(12) . . ?
N8 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 Cd1 N1 C1 -84.4(9) . . . . ?
I1 Cd1 N1 C5 93.3(8) . . . . ?
I1 Cd1 N2 C6 -81.5(7) . . . . ?
I1 Cd1 N2 C7 98.6(13) . . . . ?
I2 Cd1 N1 C1 5.2(9) . . . . ?
I2 Cd1 N1 C5 -177.1(7) . . . . ?
I2 Cd1 N2 C6 21.6(16) . . . . ?
I2 Cd1 N2 C7 -158.3(9) . . . . ?
I3 Cd1 N1 C1 -150.7(9) . . . . ?
I3 Cd1 N1 C5 27.0(16) . . . . ?
I3 Cd1 N2 C6 -173.9(6) . . . . ?
I3 Cd1 N2 C7 6.2(13) . . . . ?
I4 Cd1 N1 C1 95.0(9) 1_655 . . . ?
I4 Cd1 N1 C5 -87.3(8) 1_655 . . . ?
I4 Cd1 N2 C6 87.3(7) 1_655 . . . ?
I4 Cd1 N2 C7 -92.7(13) 1_655 . . . ?
Cd1 I1 Cd2 I2 -175.63(3) . . . 1_455 ?
Cd1 I1 Cd2 I3 -8.11(3) . . . . ?
Cd1 I1 Cd2 I4 91.01(3) . . . . ?
Cd1 I1 Cd2 N7 -59.7(11) . . . 2_576 ?
Cd1 I1 Cd2 N8 -88.0(2) . . . 2_576 ?
Cd1 I3 Cd2 I1 9.12(4) . . . . ?
Cd1 I3 Cd2 I2 115.18(17) . . . 1_455 ?
Cd1 I3 Cd2 I4 -88.16(4) . . . . ?
Cd1 I3 Cd2 N7 180.0(2) . . . 2_576 ?
Cd1 I3 Cd2 N8 109.5(2) . . . 2_576 ?
Cd1 I4 Cd2 I1 98.73(4) 1_455 . . . ?
Cd1 I4 Cd2 I2 4.90(3) 1_455 . . 1_455 ?
Cd1 I4 Cd2 I3 -169.99(3) 1_455 . . . ?
Cd1 I4 Cd2 N7 -86.9(2) 1_455 . . 2_576 ?
Cd1 I4 Cd2 N8 -84.5(8) 1_455 . . 2_576 ?
Cd1 N1 C1 C2 175.4(9) . . . . ?
Cd1 N1 C5 C4 -177.1(8) . . . . ?
Cd1 N1 C5 C6 1.9(12) . . . . ?
Cd1 N2 C6 N3 178.4(8) . . . . ?
Cd1 N2 C6 C5 0.8(12) . . . . ?
Cd1 N2 C7 N4 -178.8(10) . . . . ?
Cd1 N2 C7 C8 2(2) . . . . ?
Cd2 I1 Cd1 I2 102.32(3) . . . . ?
Cd2 I1 Cd1 I3 9.15(4) . . . . ?
Cd2 I1 Cd1 I4 -162.11(18) . . . 1_655 ?
Cd2 I1 Cd1 N1 -159.2(2) . . . . ?
Cd2 I1 Cd1 N2 -88.2(2) . . . . ?
Cd2 I2 Cd1 I1 173.13(3) 1_655 . . . ?
Cd2 I2 Cd1 I3 -94.67(4) 1_655 . . . ?
Cd2 I2 Cd1 I4 4.75(3) 1_655 . . 1_655 ?
Cd2 I2 Cd1 N1 90.5(2) 1_655 . . . ?
Cd2 I2 Cd1 N2 69.9(11) 1_655 . . . ?
Cd2 I3 Cd1 I1 -8.41(3) . . . . ?
Cd2 I3 Cd1 I2 -99.25(4) . . . . ?
Cd2 I3 Cd1 I4 169.80(3) . . . 1_655 ?
Cd2 I3 Cd1 N1 56.9(10) . . . . ?
Cd2 I3 Cd1 N2 83.6(2) . . . . ?
Cd2 N7 C9 N5 -175.7(7) 2_576 . . . ?
Cd2 N7 C9 C10 4.4(13) 2_576 . . . ?
Cd2 N8 C10 C9 0.0(12) 2_576 . . . ?
Cd2 N8 C10 C11 -176.2(8) 2_576 . . . ?
Cd2 N8 C14 C13 177.0(10) 2_576 . . . ?
N1 Cd1 N2 C6 0.1(7) . . . . ?
N1 Cd1 N2 C7 -179.8(14) . . . . ?
N1 C1 C2 C3 2(2) . . . . ?
N1 C5 C6 N2 -1.8(15) . . . . ?
N1 C5 C6 N3 -179.3(10) . . . . ?
N2 Cd1 N1 C1 -178.8(10) . . . . ?
N2 Cd1 N1 C5 -1.1(7) . . . . ?
N2 C7 C8 N5 -176.8(11) . . . . ?
N2 C7 C8 N6 4(2) . . . . ?
N3 N4 C7 N2 -0.6(13) . . . . ?
N3 N4 C7 C8 178.5(10) . . . . ?
N4 N3 C6 N2 1.2(13) . . . . ?
N4 N3 C6 C5 178.9(10) . . . . ?
N4 C7 C8 N5 4.3(16) . . . . ?
N4 C7 C8 N6 -174.4(11) . . . . ?
N5 C9 C10 N8 177.0(10) . . . . ?
N5 C9 C10 C11 -6.7(17) . . . . ?
N6 N7 C9 N5 0.7(13) . . . . ?
N6 N7 C9 C10 -179.2(9) . . . . ?
N7 N6 C8 N5 0.5(13) . . . . ?
N7 N6 C8 C7 179.3(11) . . . . ?
N7 C9 C10 N8 -3.1(15) . . . . ?
N7 C9 C10 C11 173.2(10) . . . . ?
N8 C10 C11 C12 -1.5(18) . . . . ?
C1 N1 C5 C4 0.7(16) . . . . ?
C1 N1 C5 C6 179.7(10) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 -2.5(19) . . . . ?
C3 C4 C5 N1 1.7(17) . . . . ?
C3 C4 C5 C6 -177.3(11) . . . . ?
C4 C5 C6 N2 177.2(10) . . . . ?
C4 C5 C6 N3 -0.3(17) . . . . ?
C5 N1 C1 C2 -2.4(17) . . . . ?
C6 N2 C7 N4 1.3(11) . . . . ?
C6 N2 C7 C8 -177.7(11) . . . . ?
C6 N3 N4 C7 -0.3(13) . . . . ?
C7 N2 C6 N3 -1.6(13) . . . . ?
C7 N2 C6 C5 -179.2(10) . . . . ?
C8 N5 C9 N7 -0.5(13) . . . . ?
C8 N5 C9 C10 179.4(10) . . . . ?
C8 N6 N7 Cd2 174.0(9) . . . 2_576 ?
C8 N6 N7 C9 -0.7(12) . . . . ?
C9 N5 C8 N6 0.0(13) . . . . ?
C9 N5 C8 C7 -179.0(10) . . . . ?
C9 C10 C11 C12 -177.6(10) . . . . ?
C10 N8 C14 C13 -0.9(19) . . . . ?
C10 C11 C12 C13 0.4(18) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 N8 0(2) . . . . ?
C14 N8 C10 C9 178.0(10) . . . . ?
C14 N8 C10 C11 1.8(16) . . . . ?

