# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 tris(3,5-dimethylpyrazol-1-ylmethyl)amine-bis(iodide)cadmium(II)
;
_chemical_name_common            'C18 H27 N7 Cd, I2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H27 Cd I2 N7'
_chemical_formula_sum            'C18 H27 Cd I2 N7'
_chemical_formula_weight         707.67

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   13.5701(2)
_cell_length_b                   11.6825(2)
_cell_length_c                   14.9163(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.604(2)
_cell_angle_gamma                90.00
_cell_volume                     2349.03(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5306
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.50

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    3.576
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.6858
_exptl_absorpt_correction_T_max  0.7905
_exptl_absorpt_process_details   CrysAlis

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 CCD kappa-geometry diffractometer'
_diffrn_measurement_method       w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16069
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5306
_reflns_number_gt                4179
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
 CrysAlis CCD, Oxford Diffraction Ltd., version 1.171.13.66
;
_computing_cell_refinement       
;
 CrysAlis RED, Oxford Diffraction Ltd., version 1.171.13.66
;
_computing_data_reduction        
;
 CrysAlis RED, Oxford Diffraction Ltd., version 1.171.13.66
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0316P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5306
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0554
_refine_ls_wR_factor_gt          0.0523
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.662215(16) 0.234202(17) 0.105410(14) 0.02036(6) Uani 1 1 d . . .
I2 I 0.459661(16) 0.040933(17) 0.260832(15) 0.02308(6) Uani 1 1 d . . .
Cd Cd 0.560286(17) 0.247801(18) 0.270748(15) 0.01586(6) Uani 1 1 d . . .
N1 N 0.71252(19) 0.2292(2) 0.36215(18) 0.0181(6) Uani 1 1 d . . .
N2 N 0.77166(18) 0.3250(2) 0.36783(17) 0.0159(5) Uani 1 1 d . . .
N3 N 0.64356(18) 0.4453(2) 0.29802(16) 0.0138(5) Uani 1 1 d . . .
N21 N 0.52355(19) 0.3306(2) 0.42210(18) 0.0215(6) Uani 1 1 d . . .
N22 N 0.59318(19) 0.4144(2) 0.44592(17) 0.0195(6) Uani 1 1 d . . .
N31 N 0.45558(19) 0.3949(2) 0.21278(17) 0.0176(6) Uani 1 1 d . . .
N32 N 0.49934(19) 0.5003(2) 0.20337(17) 0.0179(6) Uani 1 1 d . . .
C3 C 0.8456(2) 0.3177(3) 0.4368(2) 0.0157(6) Uani 1 1 d . . .
C4 C 0.8340(2) 0.2126(3) 0.4775(2) 0.0204(7) Uani 1 1 d . . .
H4 H 0.8750 0.1812 0.5274 0.025 Uiso 1 1 calc R . .
C5 C 0.7497(2) 0.1618(3) 0.4305(2) 0.0173(7) Uani 1 1 d . . .
C13 C 0.9209(2) 0.4086(3) 0.4592(2) 0.0220(7) Uani 1 1 d . . .
H31 H 0.9607 0.4181 0.4088 0.033 Uiso 1 1 calc R . .
H32 H 0.9643 0.3868 0.5136 0.033 Uiso 1 1 calc R . .
H33 H 0.8875 0.4808 0.4699 0.033 Uiso 1 1 calc R . .
C15 C 0.7012(2) 0.0513(2) 0.4494(2) 0.0200(7) Uani 1 1 d . . .
H51 H 0.6610 0.0617 0.4993 0.030 Uiso 1 1 calc R . .
H52 H 0.7521 -0.0068 0.4658 0.030 Uiso 1 1 calc R . .
H53 H 0.6585 0.0265 0.3954 0.030 Uiso 1 1 calc R . .
C23 C 0.6267(2) 0.4119(3) 0.5350(2) 0.0207(7) Uani 1 1 d . . .
C24 C 0.5783(2) 0.3234(3) 0.5705(2) 0.0240(7) Uani 1 1 d . . .
H24 H 0.5861 0.2991 0.6317 0.029 Uiso 1 1 calc R . .
C25 C 0.5147(2) 0.2749(3) 0.4994(2) 0.0199(7) Uani 1 1 d . . .
C32 C 0.6998(3) 0.4964(3) 0.5797(2) 0.0299(8) Uani 1 1 d . . .
H321 H 0.7556 0.5044 0.5439 0.045 Uiso 1 1 calc R . .
H322 H 0.7243 0.4691 0.6403 0.045 Uiso 1 1 calc R . .
H323 H 0.6673 0.5707 0.5841 0.045 Uiso 1 1 calc R . .
C52 C 0.4430(3) 0.1779(3) 0.5023(2) 0.0292(8) Uani 1 1 d . . .
H521 H 0.3831 0.2052 0.5266 0.044 Uiso 1 1 calc R . .
H522 H 0.4738 0.1169 0.5411 0.044 Uiso 1 1 calc R . .
H523 H 0.4251 0.1481 0.4412 0.044 Uiso 1 1 calc R . .
C33 C 0.4300(2) 0.5834(3) 0.1830(2) 0.0207(7) Uani 1 1 d . . .
C34 C 0.3387(2) 0.5305(3) 0.1794(2) 0.0224(7) Uani 1 1 d . . .
H34 H 0.2755 0.5654 0.1659 0.027 Uiso 1 1 calc R . .
C35 C 0.3581(2) 0.4143(3) 0.1997(2) 0.0184(7) Uani 1 1 d . . .
C36 C 0.4554(3) 0.7060(3) 0.1664(2) 0.0281(8) Uani 1 1 d . . .
H361 H 0.5000 0.7350 0.2178 0.042 Uiso 1 1 calc R . .
H362 H 0.3945 0.7519 0.1592 0.042 Uiso 1 1 calc R . .
H363 H 0.4883 0.7113 0.1114 0.042 Uiso 1 1 calc R . .
C53 C 0.2850(2) 0.3206(3) 0.2084(2) 0.0264(8) Uani 1 1 d . . .
H531 H 0.2834 0.2693 0.1562 0.040 Uiso 1 1 calc R . .
H532 H 0.2190 0.3536 0.2109 0.040 Uiso 1 1 calc R . .
H533 H 0.3047 0.2772 0.2638 0.040 Uiso 1 1 calc R . .
C41 C 0.6136(2) 0.4991(3) 0.3794(2) 0.0217(7) Uani 1 1 d . . .
H411 H 0.6671 0.5506 0.4059 0.026 Uiso 1 1 calc R . .
H412 H 0.5535 0.5460 0.3629 0.026 Uiso 1 1 calc R . .
C42 C 0.7503(2) 0.4184(3) 0.3036(2) 0.0175(7) Uani 1 1 d . . .
H41 H 0.7678 0.3955 0.2435 0.021 Uiso 1 1 calc R . .
H42 H 0.7901 0.4867 0.3239 0.021 Uiso 1 1 calc R . .
C43 C 0.6075(2) 0.5103(3) 0.2171(2) 0.0159(7) Uani 1 1 d . . .
H431 H 0.6365 0.4795 0.1641 0.023 Uiso 1 1 calc R . .
H432 H 0.6270 0.5917 0.2248 0.023 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 Cd 2.9674(3) . ?
I2 Cd 2.7714(3) . ?
Cd N31 2.332(2) . ?
Cd N1 2.351(3) . ?
Cd N21 2.557(3) . ?
Cd N3 2.581(2) . ?
N1 C5 1.340(4) . ?
N1 N2 1.374(3) . ?
N2 C3 1.354(4) . ?
N2 C42 1.459(4) . ?
N3 C43 1.462(4) . ?
N3 C41 1.465(4) . ?
N3 C42 1.476(4) . ?
N21 C25 1.341(4) . ?
N21 N22 1.378(3) . ?
N22 C23 1.355(4) . ?
N22 C41 1.450(4) . ?
N31 C35 1.334(4) . ?
N31 N32 1.381(3) . ?
N32 C33 1.362(4) . ?
N32 C43 1.463(4) . ?
C3 C4 1.387(4) . ?
C3 C13 1.485(4) . ?
C4 C5 1.403(4) . ?
C4 H4 0.9500 . ?
C5 C15 1.490(4) . ?
C13 H31 0.9800 . ?
C13 H32 0.9800 . ?
C13 H33 0.9800 . ?
C15 H51 0.9800 . ?
C15 H52 0.9800 . ?
C15 H53 0.9800 . ?
C23 C24 1.363(4) . ?
C23 C32 1.500(5) . ?
C24 C25 1.408(5) . ?
C24 H24 0.9500 . ?
C25 C52 1.497(4) . ?
C32 H321 0.9800 . ?
C32 H322 0.9800 . ?
C32 H323 0.9800 . ?
C52 H521 0.9800 . ?
C52 H522 0.9800 . ?
C52 H523 0.9800 . ?
C33 C34 1.380(4) . ?
C33 C36 1.501(4) . ?
C34 C35 1.409(4) . ?
C34 H34 0.9500 . ?
C35 C53 1.493(4) . ?
C36 H361 0.9800 . ?
C36 H362 0.9800 . ?
C36 H363 0.9800 . ?
C53 H531 0.9800 . ?
C53 H532 0.9800 . ?
C53 H533 0.9800 . ?
C41 H411 0.9900 . ?
C41 H412 0.9900 . ?
C42 H41 0.9900 . ?
C42 H42 0.9900 . ?
C43 H431 0.9900 . ?
C43 H432 0.9900 . ?

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
N31 Cd N1 137.78(9) . . ?
N31 Cd N21 82.89(9) . . ?
N1 Cd N21 76.73(9) . . ?
N31 Cd N3 68.70(8) . . ?
N1 Cd N3 69.59(8) . . ?
N21 Cd N3 69.45(8) . . ?
N31 Cd I2 110.32(6) . . ?
N1 Cd I2 110.20(6) . . ?
N21 Cd I2 103.42(6) . . ?
N3 Cd I2 172.82(5) . . ?
N31 Cd I1 93.08(6) . . ?
N1 Cd I1 90.83(6) . . ?
N21 Cd I1 155.61(6) . . ?
N3 Cd I1 86.64(5) . . ?
I2 Cd I1 100.536(9) . . ?
C5 N1 N2 105.4(2) . . ?
C5 N1 Cd 136.4(2) . . ?
N2 N1 Cd 115.40(18) . . ?
C3 N2 N1 111.8(2) . . ?
C3 N2 C42 128.3(2) . . ?
N1 N2 C42 119.9(2) . . ?
C43 N3 C41 111.3(2) . . ?
C43 N3 C42 113.0(2) . . ?
C41 N3 C42 114.1(2) . . ?
C43 N3 Cd 103.60(17) . . ?
C41 N3 Cd 110.84(17) . . ?
C42 N3 Cd 103.18(17) . . ?
C25 N21 N22 104.5(3) . . ?
C25 N21 Cd 128.4(2) . . ?
N22 N21 Cd 107.38(17) . . ?
C23 N22 N21 112.3(2) . . ?
C23 N22 C41 128.1(3) . . ?
N21 N22 C41 119.2(2) . . ?
C35 N31 N32 105.3(2) . . ?
C35 N31 Cd 137.0(2) . . ?
N32 N31 Cd 116.35(18) . . ?
C33 N32 N31 111.4(2) . . ?
C33 N32 C43 129.1(3) . . ?
N31 N32 C43 119.6(2) . . ?
N2 C3 C4 106.1(3) . . ?
N2 C3 C13 123.8(3) . . ?
C4 C3 C13 130.1(3) . . ?
C3 C4 C5 106.4(3) . . ?
C3 C4 H4 126.8 . . ?
C5 C4 H4 126.8 . . ?
N1 C5 C4 110.2(3) . . ?
N1 C5 C15 121.1(3) . . ?
C4 C5 C15 128.7(3) . . ?
C3 C13 H31 109.5 . . ?
C3 C13 H32 109.5 . . ?
H31 C13 H32 109.5 . . ?
C3 C13 H33 109.5 . . ?
H31 C13 H33 109.5 . . ?
H32 C13 H33 109.5 . . ?
C5 C15 H51 109.5 . . ?
C5 C15 H52 109.5 . . ?
H51 C15 H52 109.5 . . ?
C5 C15 H53 109.5 . . ?
H51 C15 H53 109.5 . . ?
H52 C15 H53 109.5 . . ?
N22 C23 C24 106.0(3) . . ?
N22 C23 C32 123.5(3) . . ?
C24 C23 C32 130.5(3) . . ?
C23 C24 C25 107.1(3) . . ?
C23 C24 H24 126.5 . . ?
C25 C24 H24 126.5 . . ?
N21 C25 C24 110.1(3) . . ?
N21 C25 C52 121.0(3) . . ?
C24 C25 C52 128.8(3) . . ?
C23 C32 H321 109.5 . . ?
C23 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
C23 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C25 C52 H521 109.5 . . ?
C25 C52 H522 109.5 . . ?
H521 C52 H522 109.5 . . ?
C25 C52 H523 109.5 . . ?
H521 C52 H523 109.5 . . ?
H522 C52 H523 109.5 . . ?
N32 C33 C34 106.5(3) . . ?
N32 C33 C36 123.5(3) . . ?
C34 C33 C36 130.1(3) . . ?
C33 C34 C35 106.2(3) . . ?
C33 C34 H34 126.9 . . ?
C35 C34 H34 126.9 . . ?
N31 C35 C34 110.6(3) . . ?
N31 C35 C53 121.3(3) . . ?
C34 C35 C53 128.0(3) . . ?
C33 C36 H361 109.5 . . ?
C33 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C33 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C35 C53 H531 109.5 . . ?
C35 C53 H532 109.5 . . ?
H531 C53 H532 109.5 . . ?
C35 C53 H533 109.5 . . ?
H531 C53 H533 109.5 . . ?
H532 C53 H533 109.5 . . ?
N22 C41 N3 111.6(2) . . ?
N22 C41 H411 109.3 . . ?
N3 C41 H411 109.3 . . ?
N22 C41 H412 109.3 . . ?
N3 C41 H412 109.3 . . ?
H411 C41 H412 108.0 . . ?
N2 C42 N3 108.4(2) . . ?
N2 C42 H41 110.0 . . ?
N3 C42 H41 110.0 . . ?
N2 C42 H42 110.0 . . ?
N3 C42 H42 110.0 . . ?
H41 C42 H42 108.4 . . ?
N3 C43 N32 108.0(2) . . ?
N3 C43 H431 110.1 . . ?
N32 C43 H431 110.1 . . ?
N3 C43 H432 110.1 . . ?
N32 C43 H432 110.1 . . ?
H431 C43 H432 108.4 . . ?



_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.123
###########END OF CIF FILE

_database_code_depnum_ccdc_archive 'CCDC 902408'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 tris(3,5-dimethylpyrazol-1-ylmethyl)amine-bis(bromide)cadmium(II)
;
_chemical_name_common            'C18 H27 N7 Cd, Br2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H27 Br2 Cd N7'
_chemical_formula_sum            'C18 H27 Br2 Cd N7'
_chemical_formula_weight         613.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   13.5407(3)
_cell_length_b                   11.2858(2)
_cell_length_c                   14.6968(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.550(2)
_cell_angle_gamma                90.00
_cell_volume                     2226.46(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5110
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      25.50

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    4.589
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_process_details   
;
 CrysAlis RED, Oxford Diffraction Ltd., version 1.171.13.66
 Analytical numeric absorption correction using multifaceted
 crystal model based on expresion derived by R.C. Clark & J.S.Reid
 Acta Cryst. A51, 1995, 887-897.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 CCD kappa-geometry diffractometer'
_diffrn_measurement_method       w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10219
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5110
_reflns_number_gt                4263
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
 CrysAlis CCD, Oxford Diffraction Ltd., version 1.171.13.66
;
_computing_cell_refinement       
;
 CrysAlis RED, Oxford Diffraction Ltd., version 1.171.13.66
;
_computing_data_reduction        
;
 CrysAlis RED, Oxford Diffraction Ltd., version 1.171.13.66
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0235P)²+0.5239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5110
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.443433(13) 0.243323(15) 0.235475(11) 0.01348(5) Uani 1 1 d . . .
Br1 Br 0.35081(2) 0.22865(2) 0.390502(16) 0.01826(7) Uani 1 1 d . . .
Br2 Br 0.54087(2) 0.04621(2) 0.235931(17) 0.02202(7) Uani 1 1 d . . .
N1 N 0.28928(15) 0.22531(16) 0.14534(13) 0.0140(4) Uani 1 1 d . . .
N2 N 0.22909(14) 0.32326(17) 0.14240(12) 0.0133(4) Uani 1 1 d . . .
C3 C 0.15465(17) 0.3173(2) 0.07130(15) 0.0132(5) Uani 1 1 d . . .
C4 C 0.16698(18) 0.2118(2) 0.02737(16) 0.0160(5) Uani 1 1 d . . .
H4 H 0.1267 0.1819 -0.0236 0.019 Uiso 1 1 calc R . .
C5 C 0.25213(18) 0.1580(2) 0.07431(15) 0.0149(5) Uani 1 1 d . . .
C13 C 0.07889(18) 0.4119(2) 0.04986(16) 0.0184(5) Uani 1 1 d . . .
H31 H 0.0432 0.4233 0.1015 0.028 Uiso 1 1 calc R . .
H32 H 0.0331 0.3892 -0.0027 0.028 Uiso 1 1 calc R . .
H33 H 0.1114 0.4845 0.0370 0.028 Uiso 1 1 calc R . .
C15 C 0.30182(19) 0.0454(2) 0.05306(16) 0.0188(5) Uani 1 1 d . . .
H51 H 0.3316 0.0550 -0.0023 0.028 Uiso 1 1 calc R . .
H52 H 0.2534 -0.0171 0.0449 0.028 Uiso 1 1 calc R . .
H53 H 0.3524 0.0259 0.1028 0.028 Uiso 1 1 calc R . .
N3 N 0.35819(14) 0.44907(16) 0.21185(12) 0.0121(4) Uani 1 1 d . . .
N21 N 0.47204(15) 0.33726(18) 0.08205(13) 0.0175(4) Uani 1 1 d . . .
N22 N 0.40197(15) 0.42337(17) 0.05957(12) 0.0153(4) Uani 1 1 d . . .
C23 C 0.36773(18) 0.4252(2) -0.03166(15) 0.0168(5) Uani 1 1 d . . .
C24 C 0.41764(19) 0.3350(2) -0.06939(16) 0.0197(5) Uani 1 1 d . . .
H24 H 0.4105 0.3130 -0.1309 0.024 Uiso 1 1 calc R . .
C25 C 0.48088(19) 0.2832(2) 0.00213(16) 0.0180(5) Uani 1 1 d . . .
C32 C 0.29390(19) 0.5128(2) -0.07529(17) 0.0241(6) Uani 1 1 d . . .
H321 H 0.2479 0.5327 -0.0332 0.036 Uiso 1 1 calc R . .
H322 H 0.2582 0.4792 -0.1300 0.036 Uiso 1 1 calc R . .
H323 H 0.3280 0.5831 -0.0908 0.036 Uiso 1 1 calc R . .
C52 C 0.5521(2) 0.1836(2) -0.00285(18) 0.0268(6) Uani 1 1 d . . .
H521 H 0.6124 0.2133 -0.0222 0.040 Uiso 1 1 calc R . .
H522 H 0.5229 0.1257 -0.0461 0.040 Uiso 1 1 calc R . .
H523 H 0.5668 0.1477 0.0566 0.040 Uiso 1 1 calc R . .
N31 N 0.55011(15) 0.39335(17) 0.29387(13) 0.0139(4) Uani 1 1 d . . .
N32 N 0.50812(14) 0.50189(17) 0.30548(12) 0.0141(4) Uani 1 1 d . . .
C33 C 0.57831(19) 0.5875(2) 0.32232(15) 0.0161(5) Uani 1 1 d . . .
C34 C 0.66899(18) 0.5324(2) 0.32135(15) 0.0174(5) Uani 1 1 d . . .
H34 H 0.7315 0.5678 0.3310 0.021 Uiso 1 1 calc R . .
C35 C 0.64824(18) 0.4125(2) 0.30290(15) 0.0155(5) Uani 1 1 d . . .
C36 C 0.5552(2) 0.7137(2) 0.33984(18) 0.0221(6) Uani 1 1 d . . .
H361 H 0.5072 0.7426 0.2910 0.033 Uiso 1 1 calc R . .
H362 H 0.6150 0.7599 0.3427 0.033 Uiso 1 1 calc R . .
H363 H 0.5286 0.7199 0.3970 0.033 Uiso 1 1 calc R . .
C53 C 0.71913(19) 0.3141(2) 0.29293(17) 0.0223(6) Uani 1 1 d . . .
H531 H 0.7325 0.2720 0.3500 0.034 Uiso 1 1 calc R . .
H532 H 0.7802 0.3459 0.2767 0.034 Uiso 1 1 calc R . .
H533 H 0.6905 0.2609 0.2457 0.034 Uiso 1 1 calc R . .
C41 C 0.38234(19) 0.5084(2) 0.12917(15) 0.0159(5) Uani 1 1 d . . .
H411 H 0.3272 0.5589 0.1048 0.019 Uiso 1 1 calc R . .
H412 H 0.4405 0.5581 0.1448 0.019 Uiso 1 1 calc R . .
C42 C 0.25244(17) 0.4187(2) 0.20884(15) 0.0141(5) Uani 1 1 d . . .
H41 H 0.2389 0.3933 0.2690 0.017 Uiso 1 1 calc R . .
H42 H 0.2115 0.4875 0.1909 0.017 Uiso 1 1 calc R . .
C43 C 0.39960(17) 0.5114(2) 0.29535(15) 0.0143(5) Uani 1 1 d . . .
H431 H 0.3799 0.5941 0.2914 0.017 Uiso 1 1 calc R . .
H432 H 0.3746 0.4766 0.3482 0.017 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
Cd N31 2.316(2) . ?
Cd N1 2.329(2) . ?
Cd N21 2.5666(19) . ?
Cd Br2 2.5860(3) . ?
Cd N3 2.5961(19) . ?
Cd Br1 2.7463(3) . ?
N1 C5 1.335(3) . ?
N1 N2 1.371(3) . ?
N2 C3 1.355(3) . ?
N2 C42 1.460(3) . ?
C3 C4 1.375(3) . ?
C3 C13 1.486(3) . ?
C4 C5 1.402(3) . ?
C4 H4 0.9300 . ?
C5 C15 1.490(3) . ?
C13 H31 0.9600 . ?
C13 H32 0.9600 . ?
C13 H33 0.9600 . ?
C15 H51 0.9600 . ?
C15 H52 0.9600 . ?
C15 H53 0.9600 . ?
N3 C41 1.461(3) . ?
N3 C43 1.461(3) . ?
N3 C42 1.467(3) . ?
N21 C25 1.343(3) . ?
N21 N22 1.368(3) . ?
N22 C23 1.360(3) . ?
N22 C41 1.452(3) . ?
C23 C24 1.378(3) . ?
C23 C32 1.490(3) . ?
C24 C25 1.394(4) . ?
C24 H24 0.9300 . ?
C25 C52 1.488(4) . ?
C32 H321 0.9600 . ?
C32 H322 0.9600 . ?
C32 H323 0.9600 . ?
C52 H521 0.9600 . ?
C52 H522 0.9600 . ?
C52 H523 0.9600 . ?
N31 C35 1.335(3) . ?
N31 N32 1.371(3) . ?
N32 C33 1.355(3) . ?
N32 C43 1.461(3) . ?
C33 C34 1.378(3) . ?
C33 C36 1.487(3) . ?
C34 C35 1.402(3) . ?
C34 H34 0.9300 . ?
C35 C53 1.487(3) . ?
C36 H361 0.9600 . ?
C36 H362 0.9600 . ?
C36 H363 0.9600 . ?
C53 H531 0.9600 . ?
C53 H532 0.9600 . ?
C53 H533 0.9600 . ?
C41 H411 0.9700 . ?
C41 H412 0.9700 . ?
C42 H41 0.9700 . ?
C42 H42 0.9700 . ?
C43 H431 0.9700 . ?
C43 H432 0.9700 . ?

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
N31 Cd N1 138.00(7) . . ?
N31 Cd N21 82.23(6) . . ?
N1 Cd N21 76.34(7) . . ?
N31 Cd Br2 109.56(5) . . ?
N1 Cd Br2 110.19(5) . . ?
N21 Cd Br2 102.81(4) . . ?
N31 Cd N3 68.92(6) . . ?
N1 Cd N3 69.67(6) . . ?
N21 Cd N3 68.21(6) . . ?
Br2 Cd N3 170.94(4) . . ?
N31 Cd Br1 93.85(5) . . ?
N1 Cd Br1 89.64(5) . . ?
N21 Cd Br1 153.10(4) . . ?
Br2 Cd Br1 103.558(9) . . ?
N3 Cd Br1 85.49(4) . . ?
C5 N1 N2 105.82(19) . . ?
C5 N1 Cd 135.39(16) . . ?
N2 N1 Cd 115.61(14) . . ?
C3 N2 N1 111.28(18) . . ?
C3 N2 C42 128.8(2) . . ?
N1 N2 C42 119.88(18) . . ?
N2 C3 C4 106.4(2) . . ?
N2 C3 C13 123.4(2) . . ?
C4 C3 C13 130.2(2) . . ?
C3 C4 C5 106.6(2) . . ?
C3 C4 H4 126.7 . . ?
C5 C4 H4 126.7 . . ?
N1 C5 C4 109.9(2) . . ?
N1 C5 C15 121.0(2) . . ?
C4 C5 C15 129.1(2) . . ?
C3 C13 H31 109.5 . . ?
C3 C13 H32 109.5 . . ?
H31 C13 H32 109.5 . . ?
C3 C13 H33 109.5 . . ?
H31 C13 H33 109.5 . . ?
H32 C13 H33 109.5 . . ?
C5 C15 H51 109.5 . . ?
C5 C15 H52 109.5 . . ?
H51 C15 H52 109.5 . . ?
C5 C15 H53 109.5 . . ?
H51 C15 H53 109.5 . . ?
H52 C15 H53 109.5 . . ?
C41 N3 C43 112.01(18) . . ?
C41 N3 C42 113.96(18) . . ?
C43 N3 C42 113.77(17) . . ?
C41 N3 Cd 112.13(13) . . ?
C43 N3 Cd 101.74(13) . . ?
C42 N3 Cd 102.13(13) . . ?
C25 N21 N22 104.50(19) . . ?
C25 N21 Cd 128.44(16) . . ?
N22 N21 Cd 109.01(12) . . ?
C23 N22 N21 112.64(18) . . ?
C23 N22 C41 127.9(2) . . ?
N21 N22 C41 118.98(18) . . ?
N22 C23 C24 105.3(2) . . ?
N22 C23 C32 123.9(2) . . ?
C24 C23 C32 130.8(2) . . ?
C23 C24 C25 107.0(2) . . ?
C23 C24 H24 126.5 . . ?
C25 C24 H24 126.5 . . ?
N21 C25 C24 110.6(2) . . ?
N21 C25 C52 121.3(2) . . ?
C24 C25 C52 128.1(2) . . ?
C23 C32 H321 109.5 . . ?
C23 C32 H322 109.5 . . ?
H321 C32 H322 109.5 . . ?
C23 C32 H323 109.5 . . ?
H321 C32 H323 109.5 . . ?
H322 C32 H323 109.5 . . ?
C25 C52 H521 109.5 . . ?
C25 C52 H522 109.5 . . ?
H521 C52 H522 109.5 . . ?
C25 C52 H523 109.5 . . ?
H521 C52 H523 109.5 . . ?
H522 C52 H523 109.5 . . ?
C35 N31 N32 105.48(19) . . ?
C35 N31 Cd 135.96(16) . . ?
N32 N31 Cd 116.79(14) . . ?
C33 N32 N31 111.57(19) . . ?
C33 N32 C43 129.6(2) . . ?
N31 N32 C43 118.76(19) . . ?
N32 C33 C34 106.3(2) . . ?
N32 C33 C36 123.8(2) . . ?
C34 C33 C36 129.9(2) . . ?
C33 C34 C35 106.3(2) . . ?
C33 C34 H34 126.8 . . ?
C35 C34 H34 126.8 . . ?
N31 C35 C34 110.3(2) . . ?
N31 C35 C53 121.1(2) . . ?
C34 C35 C53 128.6(2) . . ?
C33 C36 H361 109.5 . . ?
C33 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C33 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C35 C53 H531 109.5 . . ?
C35 C53 H532 109.5 . . ?
H531 C53 H532 109.5 . . ?
C35 C53 H533 109.5 . . ?
H531 C53 H533 109.5 . . ?
H532 C53 H533 109.5 . . ?
N22 C41 N3 111.40(18) . . ?
N22 C41 H411 109.3 . . ?
N3 C41 H411 109.3 . . ?
N22 C41 H412 109.3 . . ?
N3 C41 H412 109.3 . . ?
H411 C41 H412 108.0 . . ?
N2 C42 N3 108.49(17) . . ?
N2 C42 H41 110.0 . . ?
N3 C42 H41 110.0 . . ?
N2 C42 H42 110.0 . . ?
N3 C42 H42 110.0 . . ?
H41 C42 H42 108.4 . . ?
N32 C43 N3 108.66(17) . . ?
N32 C43 H431 110.0 . . ?
N3 C43 H431 110.0 . . ?
N32 C43 H432 110.0 . . ?
N3 C43 H432 110.0 . . ?
H431 C43 H432 108.3 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.085
###################################END OF CIF FILE

_database_code_depnum_ccdc_archive 'CCDC 997910'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_(1)
#TrackingRef '1.cif.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
[bis(3,5-dimethylpyrazol-1-methanol-N,O)
-methanol-copper(II)] [tetrachloridecadmium(II)]
;
_chemical_name_common            
;
(bis(3,5-dimethylpyrazol-1-methanol-N,O) -methanol-
copper(ii)) (tetrachloridecadmium(ii))
;
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H24 Cd Cl4 Cu N4 O3'
_chemical_formula_weight         602.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.211(2)
_cell_length_b                   8.477(2)
_cell_length_c                   17.260(3)
_cell_angle_alpha                102.75(3)
_cell_angle_beta                 99.29(3)
_cell_angle_gamma                95.85(3)
_cell_volume                     1144.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.984
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             598
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7662
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_process_details   CrysAlis

_exptl_special_details           
;
CrysAlis RED Oxford Diffraction Ltd., version 1.171.13,1995-2003
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 CCD kappa-geometry diffractometer'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14520
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5153
_reflns_number_gt                3031
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD Oxford Diffraction Ltd., version 1.171.13
;
_computing_cell_refinement       
;
CrysAlis RED Oxford Diffraction Ltd., version 1.171.13
;
_computing_data_reduction        
;
CrysAlis RED Oxford Diffraction Ltd., version 1.171.13
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS,1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0121P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5153
_refine_ls_number_parameters     249
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.0562
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.57776(5) 0.48971(4) 0.24552(2) 0.01804(11) Uani 1 1 d . . .
Cu Cu 0.18913(7) 0.10562(7) 0.23859(3) 0.01889(16) Uani 1 1 d . . .
Cl1 Cl 0.71361(13) 0.30333(13) 0.31807(7) 0.0210(3) Uani 1 1 d . . .
Cl2 Cl 0.36102(14) 0.31120(14) 0.13837(7) 0.0227(3) Uani 1 1 d . . .
Cl3 Cl 0.46442(15) 0.70215(14) 0.33303(7) 0.0252(3) Uani 1 1 d . . .
Cl4 Cl 0.78845(15) 0.62992(15) 0.18778(7) 0.0269(3) Uani 1 1 d . . .
O1 O 0.4022(5) 0.0025(5) 0.2461(2) 0.0348(10) Uani 1 1 d D . .
H1 H 0.398(7) -0.068(5) 0.273(3) 0.047 Uiso 1 1 d D . .
N1 N 0.1253(5) -0.0590(4) 0.1329(2) 0.0191(10) Uani 1 1 d . . .
N2 N 0.2560(5) -0.1422(5) 0.1153(2) 0.0215(10) Uani 1 1 d . . .
C3 C 0.2083(6) -0.2647(6) 0.0484(3) 0.0233(12) Uani 1 1 d . . .
C4 C 0.0402(6) -0.2628(6) 0.0219(3) 0.0262(13) Uani 1 1 d . . .
H4 H -0.0287 -0.3335 -0.0230 0.031 Uiso 1 1 calc R . .
C5 C -0.0057(6) -0.1342(6) 0.0759(3) 0.0205(12) Uani 1 1 d . . .
C6 C 0.3258(6) -0.3727(5) 0.0148(3) 0.0305(14) Uani 1 1 d . . .
H61 H 0.4078 -0.3097 -0.0042 0.046 Uiso 1 1 calc R . .
H62 H 0.2649 -0.4589 -0.0293 0.046 Uiso 1 1 calc R . .
H63 H 0.3801 -0.4188 0.0563 0.046 Uiso 1 1 calc R . .
C7 C -0.1719(5) -0.0750(5) 0.0754(3) 0.0260(12) Uani 1 1 d . . .
H71 H -0.1955 -0.0545 0.1291 0.039 Uiso 1 1 calc R . .
H72 H -0.2569 -0.1567 0.0397 0.039 Uiso 1 1 calc R . .
H73 H -0.1695 0.0241 0.0571 0.039 Uiso 1 1 calc R . .
C1 C 0.4202(5) -0.0807(5) 0.1639(3) 0.0218(12) Uani 1 1 d . . .
H11 H 0.4791 -0.0047 0.1399 0.026 Uiso 1 1 calc R . .
H12 H 0.4839 -0.1703 0.1664 0.026 Uiso 1 1 calc R . .
O2 O 0.0200(5) 0.2627(5) 0.2198(2) 0.0364(11) Uani 1 1 d D . .
H2 H -0.004(7) 0.256(7) 0.1701(9) 0.050 Uiso 1 1 d D . .
N11 N 0.2553(4) 0.2633(4) 0.3446(2) 0.0152(9) Uani 1 1 d . . .
N21 N 0.1728(4) 0.3974(4) 0.3499(2) 0.0176(9) Uani 1 1 d . . .
C31 C 0.1935(6) 0.4870(5) 0.4259(3) 0.0167(11) Uani 1 1 d . . .
C41 C 0.2898(5) 0.4085(5) 0.4728(3) 0.0195(12) Uani 1 1 d . . .
H41 H 0.3251 0.4409 0.5286 0.023 Uiso 1 1 calc R . .
C51 C 0.3253(5) 0.2699(5) 0.4208(3) 0.0170(11) Uani 1 1 d . . .
C61 C 0.1198(5) 0.6404(5) 0.4472(3) 0.0285(13) Uani 1 1 d . . .
H16 H 0.1726 0.7222 0.4251 0.043 Uiso 1 1 calc R . .
H26 H 0.1369 0.6783 0.5049 0.043 Uiso 1 1 calc R . .
H36 H 0.0025 0.6198 0.4251 0.043 Uiso 1 1 calc R . .
C71 C 0.4233(6) 0.1397(5) 0.4409(3) 0.0259(12) Uani 1 1 d . . .
H17 H 0.3561 0.0347 0.4197 0.039 Uiso 1 1 calc R . .
H27 H 0.4551 0.1588 0.4986 0.039 Uiso 1 1 calc R . .
H37 H 0.5214 0.1422 0.4173 0.039 Uiso 1 1 calc R . .
C11 C 0.0907(5) 0.4253(5) 0.2741(3) 0.0244(12) Uani 1 1 d . . .
H21A H 0.1702 0.4819 0.2500 0.023 Uiso 1 1 calc R . .
H22B H 0.0028 0.4914 0.2832 0.023 Uiso 1 1 calc R . .
O3 O 0.0270(4) -0.0602(4) 0.2976(2) 0.0343(10) Uani 1 1 d D . .
H3 H -0.029(5) -0.142(4) 0.266(2) 0.041 Uiso 1 1 d D . .
C8 C -0.0481(6) -0.0138(6) 0.3665(3) 0.0298(13) Uani 1 1 d . . .
H81 H 0.0071 -0.0539 0.4102 0.045 Uiso 1 1 calc R . .
H82 H -0.1638 -0.0595 0.3532 0.045 Uiso 1 1 calc R . .
H83 H -0.0380 0.1032 0.3826 0.045 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
Cd Cl3 2.4465(14) . ?
Cd Cl2 2.4556(16) . ?
Cd Cl4 2.4615(14) . ?
Cd Cl1 2.4678(13) . ?
Cu N11 1.970(4) . ?
Cu N1 1.992(4) . ?
Cu O1 2.032(4) . ?
Cu O2 2.056(4) . ?
Cu O3 2.339(3) . ?
O1 C1 1.476(5) . ?
O1 H1 0.84(5) . ?
N1 C5 1.332(5) . ?
N1 N2 1.381(4) . ?
N2 C3 1.344(5) . ?
N2 C1 1.446(5) . ?
C3 C4 1.385(6) . ?
C3 C6 1.494(6) . ?
C4 C5 1.395(6) . ?
C4 H4 0.9300 . ?
C5 C7 1.500(6) . ?
C6 H61 0.9600 . ?
C6 H62 0.9600 . ?
C6 H63 0.9600 . ?
C7 H71 0.9600 . ?
C7 H72 0.9600 . ?
C7 H73 0.9600 . ?
C1 H11 0.9700 . ?
C1 H12 0.9700 . ?
O2 C11 1.485(5) . ?
O2 H2 0.837(10) . ?
N11 C51 1.334(5) . ?
N11 N21 1.375(4) . ?
N21 C31 1.337(5) . ?
N21 C11 1.451(5) . ?
C31 C41 1.364(6) . ?
C31 C61 1.488(6) . ?
C41 C51 1.400(5) . ?
C41 H41 0.9300 . ?
C51 C71 1.498(6) . ?
C61 H16 0.9600 . ?
C61 H26 0.9600 . ?
C61 H36 0.9600 . ?
C71 H17 0.9600 . ?
C71 H27 0.9600 . ?
C71 H37 0.9600 . ?
C11 H21A 0.9700 . ?
C11 H22B 0.9700 . ?
O3 C8 1.425(5) . ?
O3 H3 0.82(3) . ?
C8 H81 0.9600 . ?
C8 H82 0.9600 . ?
C8 H83 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Cd Cl2 112.34(5) . . ?
Cl3 Cd Cl4 106.91(5) . . ?
Cl2 Cd Cl4 111.03(5) . . ?
Cl3 Cd Cl1 113.44(4) . . ?
Cl2 Cd Cl1 104.90(5) . . ?
Cl4 Cd Cl1 108.21(4) . . ?
N11 Cu N1 178.23(15) . . ?
N11 Cu O1 95.51(16) . . ?
N1 Cu O1 83.14(16) . . ?
N11 Cu O2 82.27(15) . . ?
N1 Cu O2 99.36(15) . . ?
O1 Cu O2 162.09(16) . . ?
N11 Cu O3 88.86(13) . . ?
N1 Cu O3 90.25(13) . . ?
O1 Cu O3 100.42(14) . . ?
O2 Cu O3 97.31(15) . . ?
C1 O1 Cu 109.0(3) . . ?
C1 O1 H1 107(4) . . ?
Cu O1 H1 111(4) . . ?
C5 N1 N2 105.5(4) . . ?
C5 N1 Cu 142.4(3) . . ?
N2 N1 Cu 111.4(3) . . ?
C3 N2 N1 111.5(4) . . ?
C3 N2 C1 129.9(4) . . ?
N1 N2 C1 118.4(4) . . ?
N2 C3 C4 106.2(4) . . ?
N2 C3 C6 122.7(4) . . ?
C4 C3 C6 131.1(4) . . ?
C3 C4 C5 106.6(4) . . ?
C3 C4 H4 126.7 . . ?
C5 C4 H4 126.7 . . ?
N1 C5 C4 110.2(4) . . ?
N1 C5 C7 120.4(4) . . ?
C4 C5 C7 129.4(5) . . ?
C3 C6 H61 109.5 . . ?
C3 C6 H62 109.5 . . ?
H61 C6 H62 109.5 . . ?
C3 C6 H63 109.5 . . ?
H61 C6 H63 109.5 . . ?
H62 C6 H63 109.5 . . ?
C5 C7 H71 109.5 . . ?
C5 C7 H72 109.5 . . ?
H71 C7 H72 109.5 . . ?
C5 C7 H73 109.5 . . ?
H71 C7 H73 109.5 . . ?
H72 C7 H73 109.5 . . ?
N2 C1 O1 108.8(4) . . ?
N2 C1 H11 109.9 . . ?
O1 C1 H11 109.9 . . ?
N2 C1 H12 109.9 . . ?
O1 C1 H12 109.9 . . ?
H11 C1 H12 108.3 . . ?
C11 O2 Cu 107.2(3) . . ?
C11 O2 H2 118(4) . . ?
Cu O2 H2 108(4) . . ?
C51 N11 N21 104.6(3) . . ?
C51 N11 Cu 140.1(3) . . ?
N21 N11 Cu 112.9(3) . . ?
C31 N21 N11 112.3(4) . . ?
C31 N21 C11 131.0(4) . . ?
N11 N21 C11 116.5(4) . . ?
N21 C31 C41 106.2(4) . . ?
N21 C31 C61 122.5(4) . . ?
C41 C31 C61 131.3(4) . . ?
C31 C41 C51 106.9(4) . . ?
C31 C41 H41 126.5 . . ?
C51 C41 H41 126.5 . . ?
N11 C51 C41 109.9(4) . . ?
N11 C51 C71 121.0(4) . . ?
C41 C51 C71 129.0(4) . . ?
C31 C61 H16 109.5 . . ?
C31 C61 H26 109.5 . . ?
H16 C61 H26 109.5 . . ?
C31 C61 H36 109.5 . . ?
H16 C61 H36 109.5 . . ?
H26 C61 H36 109.5 . . ?
C51 C71 H17 109.5 . . ?
C51 C71 H27 109.5 . . ?
H17 C71 H27 109.5 . . ?
C51 C71 H37 109.5 . . ?
H17 C71 H37 109.5 . . ?
H27 C71 H37 109.5 . . ?
N21 C11 O2 107.2(3) . . ?
N21 C11 H21A 110.3 . . ?
O2 C11 H21A 110.3 . . ?
N21 C11 H22B 110.3 . . ?
O2 C11 H22B 110.3 . . ?
H21A C11 H22B 108.5 . . ?
C8 O3 Cu 128.7(3) . . ?
C8 O3 H3 109(3) . . ?
Cu O3 H3 116(3) . . ?
O3 C8 H81 109.5 . . ?
O3 C8 H82 109.5 . . ?
H81 C8 H82 109.5 . . ?
O3 C8 H83 109.5 . . ?
H81 C8 H83 109.5 . . ?
H82 C8 H83 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11 Cu O1 C1 -159.5(3) . . . . ?
N1 Cu O1 C1 21.6(3) . . . . ?
O2 Cu O1 C1 -77.6(6) . . . . ?
O3 Cu O1 C1 110.6(3) . . . . ?
N11 Cu N1 C5 122(5) . . . . ?
O1 Cu N1 C5 162.3(5) . . . . ?
O2 Cu N1 C5 -35.6(5) . . . . ?
O3 Cu N1 C5 61.8(5) . . . . ?
N11 Cu N1 N2 -47(5) . . . . ?
O1 Cu N1 N2 -6.2(3) . . . . ?
O2 Cu N1 N2 155.9(3) . . . . ?
O3 Cu N1 N2 -106.7(3) . . . . ?
C5 N1 N2 C3 0.7(5) . . . . ?
Cu N1 N2 C3 173.5(3) . . . . ?
C5 N1 N2 C1 175.5(4) . . . . ?
Cu N1 N2 C1 -11.7(4) . . . . ?
N1 N2 C3 C4 -0.7(5) . . . . ?
C1 N2 C3 C4 -174.7(4) . . . . ?
N1 N2 C3 C6 178.9(4) . . . . ?
C1 N2 C3 C6 4.9(7) . . . . ?
N2 C3 C4 C5 0.4(5) . . . . ?
C6 C3 C4 C5 -179.2(5) . . . . ?
N2 N1 C5 C4 -0.5(5) . . . . ?
Cu N1 C5 C4 -169.4(4) . . . . ?
N2 N1 C5 C7 -179.4(4) . . . . ?
Cu N1 C5 C7 11.7(8) . . . . ?
C3 C4 C5 N1 0.1(5) . . . . ?
C3 C4 C5 C7 178.9(4) . . . . ?
C3 N2 C1 O1 -156.6(4) . . . . ?
N1 N2 C1 O1 29.8(5) . . . . ?
Cu O1 C1 N2 -32.1(4) . . . . ?
N11 Cu O2 C11 24.8(3) . . . . ?
N1 Cu O2 C11 -155.9(3) . . . . ?
O1 Cu O2 C11 -59.2(6) . . . . ?
O3 Cu O2 C11 112.7(3) . . . . ?
N1 Cu N11 C51 -4(5) . . . . ?
O1 Cu N11 C51 -44.4(5) . . . . ?
O2 Cu N11 C51 153.5(5) . . . . ?
O3 Cu N11 C51 56.0(5) . . . . ?
N1 Cu N11 N21 -163(5) . . . . ?
O1 Cu N11 N21 156.6(3) . . . . ?
O2 Cu N11 N21 -5.5(3) . . . . ?
O3 Cu N11 N21 -103.0(3) . . . . ?
C51 N11 N21 C31 1.6(5) . . . . ?
Cu N11 N21 C31 167.8(3) . . . . ?
C51 N11 N21 C11 177.0(4) . . . . ?
Cu N11 N21 C11 -16.7(4) . . . . ?
N11 N21 C31 C41 -1.2(5) . . . . ?
C11 N21 C31 C41 -175.9(4) . . . . ?
N11 N21 C31 C61 178.6(4) . . . . ?
C11 N21 C31 C61 3.9(7) . . . . ?
N21 C31 C41 C51 0.4(5) . . . . ?
C61 C31 C41 C51 -179.4(4) . . . . ?
N21 N11 C51 C41 -1.2(5) . . . . ?
Cu N11 C51 C41 -161.3(3) . . . . ?
N21 N11 C51 C71 178.0(4) . . . . ?
Cu N11 C51 C71 18.0(7) . . . . ?
C31 C41 C51 N11 0.5(5) . . . . ?
C31 C41 C51 C71 -178.6(4) . . . . ?
C31 N21 C11 O2 -148.1(4) . . . . ?
N11 N21 C11 O2 37.4(5) . . . . ?
Cu O2 C11 N21 -38.4(4) . . . . ?
N11 Cu O3 C8 26.4(4) . . . . ?
N1 Cu O3 C8 -155.2(4) . . . . ?
O1 Cu O3 C8 121.8(4) . . . . ?
O2 Cu O3 C8 -55.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 902407'
