# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_[Cu2I2(4,6-dmpm)]n

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C6 H8 Cu2 I2 N2'
_chemical_formula_moiety         'C6 H8 Cu2 I2 N2'
_chemical_formula_weight         489.04

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c a'
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_Int_Tables_number      54
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2+Z
3 +X,-Y,1/2+Z
4 1/2-X,-Y,+Z
5 -X,-Y,-Z
6 1/2+X,-Y,1/2-Z
7 -X,+Y,1/2-Z
8 1/2+X,+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.8105(6)
_cell_length_b                   10.1034(6)
_cell_length_c                   6.8817(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1029.75(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10766
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      25.02
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    3.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888.00
_exptl_absorpt_coefficient_mu    10.077
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_T_max  0.365

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            8846
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, 
with F set to zero for negative F. The threshold expression of
F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             1183
_reflns_number_gt                1090
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0549
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1154
_refine_ls_number_parameters     66
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0020Fo² + 1.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.060
_refine_ls_extinction_method     
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef       36(5)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.474 1.812
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.34472(2) 0.35078(3) 0.82830(4) 0.02501(15) Uani 1.0 8 d . . .
Cu1 Cu 0.32477(4) 0.40087(7) 0.44891(9) 0.0339(2) Uani 1.0 8 d . . .
N1 N 0.4277(3) 0.2880(4) 0.3264(5) 0.0242(9) Uani 1.0 8 d . . .
C1 C 0.500000(10) 0.3481(6) 0.250000(10) 0.0292(17) Uani 1.0 4 d . . .
C2 C 0.4284(4) 0.1566(5) 0.3268(6) 0.0257(12) Uani 1.0 8 d . . .
C3 C 0.500000(10) 0.0854(6) 0.250000(10) 0.0302(15) Uani 1.0 4 d . . .
C4 C 0.3472(4) 0.0862(6) 0.4067(10) 0.0385(15) Uani 1.0 8 d . . .
H1 H 0.5000 0.4402 0.2500 0.0351 Uiso 1.0 4 calc R . .
H2 H 0.5000 -0.0066 0.2500 0.0362 Uiso 1.0 4 calc R . .
H3 H 0.3510 -0.0062 0.3752 0.0463 Uiso 1.0 8 calc R . .
H4 H 0.3447 0.0967 0.5452 0.0463 Uiso 1.0 8 calc R . .
H5 H 0.2937 0.1230 0.3494 0.0462 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
I1 Cu1 2.6758(7) yes . .
I1 Cu1 2.6919(7) yes . 2_555
I1 Cu1 2.6594(8) yes . 3_565
Cu1 Cu1 2.9862(10) yes . 4_565
Cu1 N1 2.082(4) yes . .
N1 C1 1.339(5) yes . .
N1 C2 1.327(6) yes . .
C2 C3 1.385(6) yes . .
C2 C4 1.502(7) yes . .
C1 H1 0.930 no . .
C3 H2 0.930 no . .
C4 H3 0.960 no . .
C4 H4 0.960 no . .
C4 H5 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cu1 I1 Cu1 99.34(2) yes . . 2_555
Cu1 I1 Cu1 96.53(3) yes . . 3_565
Cu1 I1 Cu1 67.84(2) yes 2_555 . 3_565
I1 Cu1 I1 111.61(3) yes . . 2_554
I1 Cu1 I1 118.08(3) yes . . 3_564
I1 Cu1 Cu1 102.05(3) yes . . 4_565
I1 Cu1 N1 102.16(9) yes . . .
I1 Cu1 I1 100.65(3) yes 2_554 . 3_564
I1 Cu1 Cu1 55.563(19) yes 2_554 . 4_565
I1 Cu1 N1 117.05(10) yes 2_554 . .
I1 Cu1 Cu1 56.60(2) yes 3_564 . 4_565
I1 Cu1 N1 108.01(11) yes 3_564 . .
Cu1 Cu1 N1 155.56(10) yes 4_565 . .
Cu1 N1 C1 119.7(4) yes . . .
Cu1 N1 C2 123.6(3) yes . . .
C1 N1 C2 116.6(4) yes . . .
N1 C1 N1 126.0(5) yes . . 7_655
N1 C2 C3 121.7(5) yes . . .
N1 C2 C4 117.9(4) yes . . .
C3 C2 C4 120.4(5) yes . . .
C2 C3 C2 117.5(5) yes . . 7_655
N1 C1 H1 116.985 no . . .
N1 C1 H1 116.985 no 7_655 . .
C2 C3 H2 121.265 no . . .
C2 C3 H2 121.265 no 7_655 . .
C2 C4 H3 109.292 no . . .
C2 C4 H4 110.018 no . . .
C2 C4 H5 109.187 no . . .
H3 C4 H4 109.446 no . . .
H3 C4 H5 109.439 no . . .
H4 C4 H5 109.444 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu1 I1 Cu1 I1 176.66(3) no . . 2_555 2_555
Cu1 I1 Cu1 I1 -57.21(3) no . . 2_555 4_565
Cu1 I1 Cu1 Cu1 -93.298(19) no . . 2_555 3_565
Cu1 I1 Cu1 N1 59.49(4) no . . 2_555 2_555
Cu1 I1 Cu1 I1 -29.44(3) no 2_555 . . 2_554
Cu1 I1 Cu1 I1 86.45(3) no 2_555 . . 3_564
Cu1 I1 Cu1 Cu1 28.06(3) no 2_555 . . 4_565
Cu1 I1 Cu1 N1 -155.29(3) no 2_555 . . .
Cu1 I1 Cu1 I1 -176.47(3) no . . 3_565 3_565
Cu1 I1 Cu1 I1 61.87(3) no . . 3_565 4_565
Cu1 I1 Cu1 Cu1 97.455(17) no . . 3_565 2_555
Cu1 I1 Cu1 N1 -61.34(3) no . . 3_565 3_565
Cu1 I1 Cu1 I1 -97.97(3) no 3_565 . . 2_554
Cu1 I1 Cu1 I1 17.91(3) no 3_565 . . 3_564
Cu1 I1 Cu1 Cu1 -40.48(3) no 3_565 . . 4_565
Cu1 I1 Cu1 N1 136.18(3) no 3_565 . . .
Cu1 I1 Cu1 I1 86.08(3) no 2_555 . 3_565 3_565
Cu1 I1 Cu1 I1 -35.59(2) no 2_555 . 3_565 4_565
Cu1 I1 Cu1 N1 -158.80(3) no 2_555 . 3_565 3_565
Cu1 I1 Cu1 I1 -90.04(3) no 3_565 . 2_555 2_555
Cu1 I1 Cu1 I1 36.09(2) no 3_565 . 2_555 4_565
Cu1 I1 Cu1 N1 152.79(4) no 3_565 . 2_555 2_555
I1 Cu1 Cu1 I1 7.76(3) no . . 4_565 4_565
I1 Cu1 Cu1 I1 115.83(3) no . . 4_565 3_564
I1 Cu1 Cu1 I1 -108.07(3) no . . 4_565 2_554
I1 Cu1 Cu1 N1 -164.3(3) no . . 4_565 4_565
I1 Cu1 N1 C1 -108.98(19) no . . . .
I1 Cu1 N1 C2 67.7(3) no . . . .
I1 Cu1 Cu1 I1 115.83(3) no 2_554 . 4_565 4_565
I1 Cu1 Cu1 I1 -136.09(3) no 2_554 . 4_565 3_564
I1 Cu1 Cu1 N1 -56.24(8) no 2_554 . 4_565 4_565
I1 Cu1 N1 C1 128.81(18) no 2_554 . . .
I1 Cu1 N1 C2 -54.5(3) no 2_554 . . .
I1 Cu1 Cu1 I1 -108.07(3) no 3_564 . 4_565 4_565
I1 Cu1 Cu1 I1 136.09(3) no 3_564 . 4_565 2_554
I1 Cu1 Cu1 N1 79.86(8) no 3_564 . 4_565 4_565
I1 Cu1 N1 C1 16.2(3) no 3_564 . . .
I1 Cu1 N1 C2 -167.07(19) no 3_564 . . .
Cu1 Cu1 N1 C1 63.1(4) no 4_565 . . .
Cu1 Cu1 N1 C2 -120.2(3) no 4_565 . . .
N1 Cu1 Cu1 I1 -164.3(3) no . . 4_565 4_565
N1 Cu1 Cu1 I1 -56.2(3) no . . 4_565 3_564
N1 Cu1 Cu1 I1 79.9(3) no . . 4_565 2_554
N1 Cu1 Cu1 N1 23.6(3) no . . 4_565 4_565
Cu1 N1 C1 N1 177.29(8) no . . . 7_655
Cu1 N1 C2 C3 -177.5(3) no . . . .
Cu1 N1 C2 C4 4.8(5) no . . . .
C1 N1 C2 C3 -0.7(5) no . . . .
C1 N1 C2 C4 -178.4(3) no . . . .
C2 N1 C1 N1 0.4(4) no . . . 7_655
N1 C2 C3 C2 0.4(5) no . . . 7_655
C4 C2 C3 C2 178.0(4) no . . . 7_655

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu1 C4 3.210(6) no . .
N1 C2 2.723(6) no . 7_655
C1 C2 2.269(7) no . 7_655
C1 C3 2.654(9) no . .
C3 C4 2.507(6) no . 7_655
C4 C4 3.365(8) no . 4_555
I1 H1 3.1687 no . 3_565
I1 H4 3.2230 no . .
I1 H5 3.0852 no . 2_555
Cu1 H1 2.9608 no . .
Cu1 H4 3.1580 no . .
Cu1 H5 2.9265 no . .
N1 H2 3.2067 no . .
N1 H3 3.1989 no . .
N1 H4 2.7411 no . .
N1 H5 2.5969 no . .
C1 H2 3.5840 no . .
C2 H1 3.1000 no . .
C3 H1 3.5840 no . .
C3 H3 2.5429 no . .
C3 H3 2.5429 no . 7_655
C3 H4 3.0710 no . .
C3 H4 3.0710 no . 7_655
C3 H5 3.1547 no . .
C3 H5 3.1547 no . 7_655
C4 H2 2.6766 no . .
H2 H3 2.3685 no . .
H2 H3 2.3685 no . 7_655
H2 H4 3.2414 no . .
H2 H4 3.2414 no . 7_655
H2 H5 3.3945 no . .
H2 H5 3.3945 no . 7_655
H4 H5 2.9415 no . 2_555
I1 H3 3.4978 no . 3_555
C2 H2 3.4499 no . 3_555
C2 H4 3.4411 no . 3_554
C3 H2 3.5318 no . 3_554
C3 H2 3.5318 no . 3_555
C3 H3 3.4871 no . 3_554
C3 H3 3.4871 no . 5_656
C3 H4 3.2653 no . 3_554
C3 H4 3.2653 no . 5_656
C4 H2 3.3692 no . 3_555
C4 H3 3.3249 no . 3_555
C4 H3 3.0529 no . 4_555
C4 H4 3.0988 no . 3_554
C4 H4 3.5212 no . 4_555
C4 H5 2.9955 no . 4_555
H1 I1 3.1687 no . 5_666
H2 C2 3.4499 no . 3_554
H2 C2 3.4499 no . 5_656
H2 C3 3.5318 no . 3_554
H2 C3 3.5318 no . 3_555
H2 C4 3.3692 no . 3_554
H2 C4 3.3692 no . 5_656
H2 H2 3.4434 no . 3_554
H2 H2 3.4434 no . 3_555
H2 H3 3.3964 no . 3_554
H2 H3 3.3964 no . 5_656
H2 H4 2.8469 no . 3_554
H2 H4 2.8469 no . 5_656
H3 I1 3.4978 no . 3_554
H3 C3 3.4871 no . 3_555
H3 C4 3.3249 no . 3_554
H3 C4 3.0529 no . 4_555
H3 H2 3.3964 no . 3_555
H3 H3 3.4431 no . 3_554
H3 H3 3.4431 no . 3_555
H3 H3 2.9955 no . 4_555
H3 H4 2.4500 no . 3_554
H3 H4 3.2569 no . 4_555
H3 H5 3.5729 no . 3_555
H3 H5 2.4527 no . 4_555
H4 C2 3.4411 no . 3_555
H4 C3 3.2653 no . 3_555
H4 C4 3.0988 no . 3_555
H4 C4 3.5212 no . 4_555
H4 H2 2.8469 no . 3_555
H4 H3 2.4500 no . 3_555
H4 H3 3.2569 no . 4_555
H4 H4 3.4179 no . 4_555
H4 H5 3.1431 no . 3_555
H4 H5 3.3071 no . 4_555
H5 C4 2.9955 no . 4_555
H5 H3 3.5729 no . 3_554
H5 H3 2.4527 no . 4_555
H5 H4 3.1431 no . 3_554
H5 H4 3.3071 no . 4_555
H5 H5 2.8011 no . 4_555
_database_code_depnum_ccdc_archive 'CCDC 1003197'
#######################################################################
#
#                 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_[Cu2I2(2,5-dmpz)]n

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C6 H8 Cu2 I2 N2'
_chemical_formula_moiety         'C6 H8 Cu2 I2 N2'
_chemical_formula_weight         489.04

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   4.2971(12)
_cell_length_b                   8.220(3)
_cell_length_c                   8.247(3)
_cell_angle_alpha                110.85(3)
_cell_angle_beta                 102.04(3)
_cell_angle_gamma                94.82(3)
_cell_volume                     262.23(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3691
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    3.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             222.00
_exptl_absorpt_coefficient_mu    9.892
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_T_max  0.610

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            2647
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, 
with F set to zero for negative F. The threshold expression of
F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             1200
_reflns_number_gt                1079
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.0786
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1200
_refine_ls_number_parameters     59
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0020Fo² + 2.5000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.300
_refine_diff_density_min         -1.540
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.474 1.812
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.20736(12) 0.18526(8) -0.08512(6) 0.0405(2) Uani 1.0 2 d . . .
Cu1 Cu 0.7589(3) 0.14030(18) 0.09383(15) 0.0489(4) Uani 1.0 2 d . . .
N1 N 0.9009(18) 0.3498(11) 0.3395(9) 0.0388(19) Uani 1.0 2 d . . .
C1 C 0.810(2) 0.3538(13) 0.4889(10) 0.038(2) Uani 1.0 2 d . . .
C2 C 1.086(3) 0.4986(13) 0.3538(11) 0.040(3) Uani 1.0 2 d . . .
C3 C 0.603(3) 0.1921(14) 0.4793(13) 0.045(3) Uani 1.0 2 d . . .
H1 H 1.1457 0.5016 0.2526 0.0461 Uiso 1.0 2 calc R . .
H2 H 0.7156 0.0938 0.4496 0.0526 Uiso 1.0 2 calc R . .
H3 H 0.5576 0.2136 0.5936 0.0526 Uiso 1.0 2 calc R . .
H4 H 0.4038 0.1657 0.3890 0.0526 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
I1 Cu1 2.7356(18) yes . 1_455
I1 Cu1 2.6472(17) yes . .
I1 Cu1 2.669(2) yes . 2_655
Cu1 Cu1 2.797(3) yes . 2_655
Cu1 N1 2.066(6) yes . .
N1 C1 1.359(13) yes . .
N1 C2 1.356(13) yes . .
C1 C2 1.379(10) yes . 2_766
C1 C3 1.503(15) yes . .
C2 H1 0.930 no . .
C3 H2 0.960 no . .
C3 H3 0.960 no . .
C3 H4 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cu1 I1 Cu1 105.93(6) yes 1_455 . .
Cu1 I1 Cu1 78.17(6) yes 1_455 . 2_655
Cu1 I1 Cu1 63.50(6) yes . . 2_655
I1 Cu1 I1 105.93(6) yes . . 1_655
I1 Cu1 I1 116.50(6) yes . . 2_655
I1 Cu1 Cu1 58.62(5) yes . . 2_655
I1 Cu1 N1 107.5(3) yes . . .
I1 Cu1 I1 101.83(6) yes 1_655 . 2_655
I1 Cu1 Cu1 117.08(6) yes 1_655 . 2_655
I1 Cu1 N1 105.0(3) yes 1_655 . .
I1 Cu1 Cu1 57.88(5) yes 2_655 . 2_655
I1 Cu1 N1 118.5(3) yes 2_655 . .
Cu1 Cu1 N1 137.7(3) yes 2_655 . .
Cu1 N1 C1 124.7(7) yes . . .
Cu1 N1 C2 118.8(6) yes . . .
C1 N1 C2 116.4(7) yes . . .
N1 C1 C2 120.4(9) yes . . 2_766
N1 C1 C3 118.3(7) yes . . .
C2 C1 C3 121.3(9) yes 2_766 . .
N1 C2 C1 123.2(9) yes . . 2_766
N1 C2 H1 118.491 no . . .
C1 C2 H1 118.325 no 2_766 . .
C1 C3 H2 109.450 no . . .
C1 C3 H3 109.327 no . . .
C1 C3 H4 109.726 no . . .
H2 C3 H3 109.438 no . . .
H2 C3 H4 109.445 no . . .
H3 C3 H4 109.441 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu1 I1 Cu1 I1 67.64(7) no 1_455 . . 2_655
Cu1 I1 Cu1 Cu1 67.64(5) no 1_455 . . 2_655
Cu1 I1 Cu1 N1 -68.11(8) no 1_455 . . .
Cu1 I1 Cu1 I1 -57.74(6) no . . 1_455 2_555
Cu1 I1 Cu1 Cu1 -117.53(7) no . . 1_455 2_555
Cu1 I1 Cu1 N1 66.35(8) no . . 1_455 1_455
Cu1 I1 Cu1 I1 -114.69(6) no 1_455 . 2_655 2_655
Cu1 I1 Cu1 Cu1 -114.69(4) no 1_455 . 2_655 .
Cu1 I1 Cu1 N1 114.50(8) no 1_455 . 2_655 2_655
Cu1 I1 Cu1 I1 -122.26(6) no 2_655 . 1_455 1_455
Cu1 I1 Cu1 Cu1 -59.80(7) no 2_655 . 1_455 2_555
Cu1 I1 Cu1 N1 124.1(3) no 2_655 . 1_455 1_455
Cu1 I1 Cu1 I1 114.69(6) no . . 2_655 2_555
Cu1 I1 Cu1 N1 -130.81(9) no . . 2_655 2_655
Cu1 I1 Cu1 I1 112.36(6) no 2_655 . . 1_655
Cu1 I1 Cu1 N1 -135.75(8) no 2_655 . . .
I1 Cu1 Cu1 I1 -87.18(7) no . . 2_655 2_555
I1 Cu1 Cu1 N1 98.40(12) no . . 2_655 2_655
I1 Cu1 N1 C1 88.0(6) no . . . .
I1 Cu1 N1 C2 -88.8(5) no . . . .
I1 Cu1 Cu1 I1 87.18(7) no 1_655 . 2_655 2_655
I1 Cu1 Cu1 I1 -92.82(7) no 1_655 . 2_655 .
I1 Cu1 Cu1 N1 5.58(15) no 1_655 . 2_655 2_655
I1 Cu1 N1 C1 -159.5(6) no 1_655 . . .
I1 Cu1 N1 C2 23.7(6) no 1_655 . . .
I1 Cu1 Cu1 I1 92.82(7) no 2_655 . 2_655 2_555
I1 Cu1 Cu1 N1 -81.60(11) no 2_655 . 2_655 2_655
I1 Cu1 N1 C1 -46.8(7) no 2_655 . . .
I1 Cu1 N1 C2 136.5(5) no 2_655 . . .
Cu1 Cu1 N1 C1 25.6(9) no 2_655 . . .
Cu1 Cu1 N1 C2 -151.1(4) no 2_655 . . .
N1 Cu1 Cu1 I1 -98.4(4) no . . 2_655 2_655
N1 Cu1 Cu1 I1 -5.6(4) no . . 2_655 2_555
N1 Cu1 Cu1 I1 81.6(4) no . . 2_655 .
Cu1 N1 C1 C2 -179.0(6) no . . . 2_766
Cu1 N1 C1 C3 2.8(12) no . . . .
Cu1 N1 C2 C1 179.2(6) no . . . 2_766
C1 N1 C2 C1 2.2(13) no . . . 2_766
C2 N1 C1 C2 -2.1(13) no . . . 2_766
C2 N1 C1 C3 179.7(8) no . . . .
N1 C1 C2 N1 2.3(15) no . . 2_766 2_766
C3 C1 C2 N1 -179.6(8) no . . 2_766 2_766

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu1 C3 3.272(12) no . .
N1 N1 2.808(9) no . 2_766
N1 C3 3.519(14) no . 1_655
C1 C1 2.717(14) no . 2_766
C1 C2 3.530(14) no . 1_455
C2 C2 2.660(14) no . 2_766
C3 C3 3.362(18) no . 2_656
I1 H1 3.1395 no . 1_455
I1 H2 3.1689 no . 2_655
I1 H3 3.5121 no . 1_454
I1 H3 3.3741 no . 1_554
I1 H4 3.5123 no . 2_555
Cu1 H1 2.9650 no . .
Cu1 H2 3.1305 no . .
Cu1 H4 3.0882 no . .
Cu1 H4 3.2214 no . 1_655
N1 H1 3.5982 no . 1_455
N1 H1 3.2012 no . 2_766
N1 H2 2.6952 no . .
N1 H3 3.2404 no . .
N1 H4 2.6979 no . .
N1 H4 2.7838 no . 1_655
C1 H1 3.1494 no . .
C1 H3 3.5453 no . 1_655
C1 H4 3.1963 no . 1_655
C2 H1 3.5893 no . 2_766
C2 H2 3.1074 no . 2_766
C2 H3 2.5517 no . 2_766
C2 H4 3.2356 no . 1_655
C2 H4 3.1301 no . 2_766
C3 H1 2.6420 no . 2_766
C3 H2 2.9189 no . 2_656
C3 H3 3.1584 no . 2_656
C3 H4 3.4795 no . 2_656
H1 H2 3.2701 no . 2_766
H1 H3 2.3295 no . 2_766
H1 H4 3.5104 no . 1_655
H1 H4 3.3069 no . 2_766
H2 H2 2.7530 no . 2_656
H2 H2 3.1221 no . 2_756
H2 H3 3.4999 no . 1_655
H2 H3 2.5648 no . 2_656
H2 H4 3.1429 no . 1_655
H2 H4 2.9511 no . 2_656
H3 H3 3.2389 no . 2_656
H3 H4 3.1883 no . 2_656
_database_code_depnum_ccdc_archive 'CCDC 1003198'
#######################################################################
#
#                 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_[CuI(2,6-dmpz)]n

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C6 H8 Cu I N2'
_chemical_formula_moiety         'C6 H8 Cu I N2'
_chemical_formula_weight         298.59

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   4.1718(2)
_cell_length_b                   27.4616(14)
_cell_length_c                   7.6232(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.299(3)
_cell_angle_gamma                90.0000
_cell_volume                     866.27(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17283
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          1.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560.00
_exptl_absorpt_coefficient_mu    6.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_T_max  0.548

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            10692
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, 
with F set to zero for negative F. The threshold expression of
F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             1990
_reflns_number_gt                1818
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.1122
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1990
_refine_ls_number_parameters     100
_refine_ls_goodness_of_fit_ref   1.473
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0020Fo² + 5.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         4.320
_refine_diff_density_min         -1.310
_refine_ls_extinction_method     
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef       447(36)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.474 1.812
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.18280(13) 0.02746(2) -0.24130(8) 0.0432(3) Uani 1.0 4 d . . .
Cu1 Cu 0.2879(3) 0.01912(5) 0.10568(17) 0.0489(4) Uani 1.0 4 d . . .
N1 N 0.3035(17) 0.0884(3) 0.2105(11) 0.047(3) Uani 1.0 4 d . . .
N2 N 0.286(3) 0.1800(3) 0.3618(13) 0.058(3) Uani 1.0 4 d . . .
C1 C 0.141(3) 0.1251(4) 0.1283(14) 0.051(3) Uani 1.0 4 d . . .
C2 C 0.132(3) 0.1708(4) 0.2011(15) 0.054(3) Uani 1.0 4 d . . .
C3 C 0.451(3) 0.1437(4) 0.4476(14) 0.050(3) Uani 1.0 4 d . . .
C4 C 0.456(3) 0.0976(4) 0.3705(14) 0.047(3) Uani 1.0 4 d . . .
C5 C -0.049(4) 0.2128(5) 0.105(2) 0.082(5) Uani 1.0 4 d . . .
C6 C 0.620(4) 0.1540(5) 0.6267(16) 0.071(4) Uani 1.0 4 d . . .
H1 H 0.0297 0.1197 0.0164 0.0711 Uiso 1.0 4 calc R . .
H2 H 0.5684 0.0725 0.4332 0.0497 Uiso 1.0 4 calc R . .
H3 H 0.0597 0.2218 0.0066 0.1040 Uiso 1.0 4 calc R . .
H4 H -0.2673 0.2034 0.0638 0.2875 Uiso 1.0 4 calc R . .
H5 H -0.0515 0.2401 0.1840 0.1404 Uiso 1.0 4 calc R . .
H6 H 0.4649 0.1641 0.7025 0.1390 Uiso 1.0 4 calc R . .
H7 H 0.7281 0.1252 0.6741 0.1352 Uiso 1.0 4 calc R . .
H8 H 0.7751 0.1795 0.6199 0.0912 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
I1 Cu1 2.6356(15) yes . .
I1 Cu1 2.6604(15) yes . 3_555
I1 Cu1 2.6458(14) yes . 3_655
Cu1 Cu1 2.9133(18) yes . 3_555
Cu1 Cu1 2.748(2) yes . 3_655
Cu1 N1 2.061(9) yes . .
N1 C1 1.326(13) yes . .
N1 C4 1.326(12) yes . .
N2 C2 1.333(14) yes . .
N2 C3 1.335(13) yes . .
C1 C2 1.376(15) yes . .
C2 C5 1.514(18) yes . .
C3 C4 1.397(14) yes . .
C3 C6 1.483(16) yes . .
C1 H1 0.930 no . .
C4 H2 0.930 no . .
C5 H3 0.960 no . .
C5 H4 0.960 no . .
C5 H5 0.960 no . .
C6 H6 0.960 no . .
C6 H7 0.960 no . .
C6 H8 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cu1 I1 Cu1 66.74(5) yes . . 3_555
Cu1 I1 Cu1 62.72(5) yes . . 3_655
Cu1 I1 Cu1 103.67(5) yes 3_555 . 3_655
I1 Cu1 I1 113.26(5) yes . . 3_555
I1 Cu1 I1 117.28(6) yes . . 3_655
I1 Cu1 Cu1 57.03(4) yes . . 3_555
I1 Cu1 Cu1 58.82(4) yes . . 3_655
I1 Cu1 N1 107.6(3) yes . . .
I1 Cu1 I1 103.67(5) yes 3_555 . 3_655
I1 Cu1 Cu1 56.22(4) yes 3_555 . 3_555
I1 Cu1 Cu1 127.31(6) yes 3_555 . 3_655
I1 Cu1 N1 106.4(3) yes 3_555 . .
I1 Cu1 Cu1 129.08(6) yes 3_655 . 3_555
I1 Cu1 Cu1 58.46(4) yes 3_655 . 3_655
I1 Cu1 N1 108.1(2) yes 3_655 . .
Cu1 Cu1 Cu1 94.88(6) yes 3_555 . 3_655
Cu1 Cu1 N1 122.0(2) yes 3_555 . .
Cu1 Cu1 N1 126.1(3) yes 3_655 . .
Cu1 N1 C1 121.9(7) yes . . .
Cu1 N1 C4 121.3(7) yes . . .
C1 N1 C4 116.6(9) yes . . .
C2 N2 C3 117.8(9) yes . . .
N1 C1 C2 122.8(9) yes . . .
N2 C2 C1 120.6(10) yes . . .
N2 C2 C5 116.8(10) yes . . .
C1 C2 C5 122.6(10) yes . . .
N2 C3 C4 120.4(9) yes . . .
N2 C3 C6 117.6(10) yes . . .
C4 C3 C6 122.0(10) yes . . .
N1 C4 C3 121.8(9) yes . . .
N1 C1 H1 118.602 no . . .
C2 C1 H1 118.584 no . . .
N1 C4 H2 118.915 no . . .
C3 C4 H2 119.275 no . . .
C2 C5 H3 108.404 no . . .
C2 C5 H4 110.364 no . . .
C2 C5 H5 109.730 no . . .
H3 C5 H4 109.445 no . . .
H3 C5 H5 109.435 no . . .
H4 C5 H5 109.443 no . . .
C3 C6 H6 109.404 no . . .
C3 C6 H7 109.528 no . . .
C3 C6 H8 109.570 no . . .
H6 C6 H7 109.443 no . . .
H6 C6 H8 109.442 no . . .
H7 C6 H8 109.441 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu1 I1 Cu1 I1 128.17(6) no . . 3_555 1_455
Cu1 I1 Cu1 Cu1 0(3301420) no . . 3_555 .
Cu1 I1 Cu1 Cu1 67.61(6) no . . 3_555 1_455
Cu1 I1 Cu1 N1 -117.94(6) no . . 3_555 3_555
Cu1 I1 Cu1 I1 120.73(7) no 3_555 . . 3_655
Cu1 I1 Cu1 Cu1 120.73(5) no 3_555 . . 3_655
Cu1 I1 Cu1 N1 -117.23(7) no 3_555 . . .
Cu1 I1 Cu1 I1 -125.63(6) no . . 3_655 1_655
Cu1 I1 Cu1 Cu1 -68.30(7) no . . 3_655 1_655
Cu1 I1 Cu1 N1 121.75(7) no . . 3_655 3_655
Cu1 I1 Cu1 I1 -120.73(7) no 3_655 . . 3_555
Cu1 I1 Cu1 Cu1 -120.73(5) no 3_655 . . 3_555
Cu1 I1 Cu1 Cu1 -0(2990116) no 3_655 . . 3_655
Cu1 I1 Cu1 N1 122.04(7) no 3_655 . . .
Cu1 I1 Cu1 I1 -54.37(7) no 3_555 . 3_655 3_655
Cu1 I1 Cu1 Cu1 -122.66(7) no 3_555 . 3_655 1_655
Cu1 I1 Cu1 Cu1 -54.37(4) no 3_555 . 3_655 .
Cu1 I1 Cu1 N1 67.38(7) no 3_555 . 3_655 3_655
Cu1 I1 Cu1 I1 51.83(7) no 3_655 . 3_555 3_555
Cu1 I1 Cu1 Cu1 51.83(4) no 3_655 . 3_555 .
Cu1 I1 Cu1 Cu1 119.44(6) no 3_655 . 3_555 1_455
Cu1 I1 Cu1 N1 -66.10(6) no 3_655 . 3_555 3_555
I1 Cu1 Cu1 I1 -79.80(7) no . . 3_555 1_455
I1 Cu1 Cu1 Cu1 -132.43(5) no . . 3_555 1_455
I1 Cu1 Cu1 N1 88.9(3) no . . 3_555 3_555
I1 Cu1 Cu1 I1 83.16(7) no . . 3_655 1_655
I1 Cu1 Cu1 Cu1 133.63(5) no . . 3_655 1_655
I1 Cu1 Cu1 N1 -90.3(3) no . . 3_655 3_655
I1 Cu1 N1 C1 28.7(6) no . . . .
I1 Cu1 N1 C4 -156.9(5) no . . . .
I1 Cu1 Cu1 I1 100.20(8) no 3_555 . 3_555 1_455
I1 Cu1 Cu1 Cu1 47.57(4) no 3_555 . 3_555 1_455
I1 Cu1 Cu1 N1 -91.1(3) no 3_555 . 3_555 3_555
I1 Cu1 Cu1 I1 -83.16(7) no 3_555 . 3_655 3_655
I1 Cu1 Cu1 I1 96.84(7) no 3_555 . 3_655 .
I1 Cu1 Cu1 Cu1 -129.53(6) no 3_555 . 3_655 1_655
I1 Cu1 Cu1 N1 6.59(11) no 3_555 . 3_655 3_655
I1 Cu1 N1 C1 -92.9(6) no 3_555 . . .
I1 Cu1 N1 C4 81.5(6) no 3_555 . . .
I1 Cu1 Cu1 I1 79.80(7) no 3_655 . 3_555 3_555
I1 Cu1 Cu1 I1 -100.20(8) no 3_655 . 3_555 .
I1 Cu1 Cu1 Cu1 127.37(7) no 3_655 . 3_555 1_455
I1 Cu1 Cu1 N1 -11.27(12) no 3_655 . 3_555 3_555
I1 Cu1 Cu1 I1 -96.84(7) no 3_655 . 3_655 1_655
I1 Cu1 Cu1 Cu1 -46.37(3) no 3_655 . 3_655 1_655
I1 Cu1 Cu1 N1 89.8(3) no 3_655 . 3_655 3_655
I1 Cu1 N1 C1 156.3(5) no 3_655 . . .
I1 Cu1 N1 C4 -29.3(6) no 3_655 . . .
Cu1 Cu1 Cu1 I1 -133.63(6) no 3_555 . 3_655 3_655
Cu1 Cu1 Cu1 I1 129.53(7) no 3_555 . 3_655 1_655
Cu1 Cu1 Cu1 I1 46.37(4) no 3_555 . 3_655 .
Cu1 Cu1 Cu1 N1 -43.89(9) no 3_555 . 3_655 3_655
Cu1 Cu1 Cu1 I1 132.43(6) no 3_655 . 3_555 3_555
Cu1 Cu1 Cu1 I1 -47.57(4) no 3_655 . 3_555 .
Cu1 Cu1 Cu1 I1 -127.37(7) no 3_655 . 3_555 1_455
Cu1 Cu1 Cu1 N1 41.36(9) no 3_655 . 3_555 3_555
Cu1 Cu1 N1 C1 -32.9(7) no 3_555 . . .
Cu1 Cu1 N1 C4 141.5(4) no 3_555 . . .
N1 Cu1 Cu1 I1 -88.9(3) no . . 3_555 3_555
N1 Cu1 Cu1 I1 91.1(3) no . . 3_555 .
N1 Cu1 Cu1 I1 11.3(3) no . . 3_555 1_455
N1 Cu1 Cu1 Cu1 -41.4(3) no . . 3_555 1_455
Cu1 Cu1 N1 C1 92.5(6) no 3_655 . . .
Cu1 Cu1 N1 C4 -93.0(6) no 3_655 . . .
N1 Cu1 Cu1 I1 90.3(3) no . . 3_655 3_655
N1 Cu1 Cu1 I1 -6.6(3) no . . 3_655 1_655
N1 Cu1 Cu1 I1 -89.7(3) no . . 3_655 .
N1 Cu1 Cu1 Cu1 43.9(3) no . . 3_655 1_655
Cu1 N1 C1 C2 175.8(6) no . . . .
Cu1 N1 C4 C3 -175.8(6) no . . . .
C1 N1 C4 C3 -1.1(14) no . . . .
C4 N1 C1 C2 1.1(14) no . . . .
C2 N2 C3 C4 -0.9(15) no . . . .
C2 N2 C3 C6 -179.7(9) no . . . .
C3 N2 C2 C1 0.9(16) no . . . .
C3 N2 C2 C5 -179.1(9) no . . . .
N1 C1 C2 N2 -1.1(17) no . . . .
N1 C1 C2 C5 178.9(9) no . . . .
N2 C3 C4 N1 1.0(16) no . . . .
C6 C3 C4 N1 179.7(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 N2 2.773(12) no . .
C1 C3 2.656(14) no . .
C2 C4 2.665(15) no . .
I1 H1 3.3170 no . .
I1 H2 3.5554 no . 1_454
I1 H2 3.3598 no . 1_554
I1 H2 3.3372 no . 3_655
I1 H7 3.3021 no . 1_454
Cu1 H1 3.0111 no . .
Cu1 H2 3.0013 no . .
N2 H1 3.1784 no . .
N2 H2 3.2003 no . .
N2 H3 2.9813 no . .
N2 H3 3.1059 no . 4_555
N2 H4 3.0926 no . .
N2 H4 3.1825 no . 1_655
N2 H5 2.4609 no . .
N2 H6 2.6458 no . .
N2 H7 3.1976 no . .
N2 H8 3.0776 no . 1_455
N2 H8 2.6491 no . .
C1 H2 3.1001 no . .
C1 H3 2.8193 no . .
C1 H4 2.7491 no . .
C1 H4 3.3568 no . 1_655
C1 H5 3.3004 no . .
C2 H2 3.5946 no . .
C2 H4 2.9737 no . 1_655
C3 H1 3.5854 no . .
C3 H8 3.4026 no . 1_455
C4 H1 3.0985 no . .
C4 H6 3.1179 no . .
C4 H7 2.5592 no . .
C4 H8 3.1314 no . .
C5 H1 2.6768 no . .
C5 H3 3.5260 no . 4_555
C5 H4 3.3277 no . 1_655
C5 H5 3.4619 no . 4_554
C5 H8 3.0516 no . 4_454
C6 H1 3.3689 no . 1_656
C6 H2 2.6751 no . .
C6 H4 3.5724 no . 1_656
C6 H5 3.2205 no . 4_655
C6 H6 3.5112 no . 1_655
C6 H8 3.5860 no . 1_455
H1 H3 2.8072 no . .
H1 H4 2.6574 no . .
H1 H5 3.5764 no . .
H1 H6 3.3666 no . 1_454
H1 H6 3.4082 no . 1_554
H1 H7 2.7536 no . 1_454
H1 H8 3.4855 no . 1_454
H2 H6 3.3101 no . .
H2 H7 2.3659 no . .
H2 H8 3.3308 no . .
H3 H4 2.8314 no . 1_655
H3 H5 2.6589 no . 4_554
H3 H6 3.5463 no . 1_454
H3 H6 3.4256 no . 1_554
H3 H8 3.2495 no . 1_454
H3 H8 3.1249 no . 4_454
H4 H5 3.5019 no . 4_554
H4 H6 3.0357 no . 1_454
H4 H8 3.4736 no . 1_454
H4 H8 3.2459 no . 4_454
H5 H6 3.3284 no . 4_454
H5 H6 3.3914 no . 4_554
H5 H8 2.3547 no . 4_454
H6 H7 3.2359 no . 1_455
H6 H8 2.8977 no . 1_455
_database_code_depnum_ccdc_archive 'CCDC 1003199'
#######################################################################
#
#                 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_[CuI(3,5-lutidine)]n

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C7 H9 Cu I N'
_chemical_formula_moiety         'C7 H9 Cu I N'
_chemical_formula_weight         297.61

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.102(5)
_cell_length_b                   15.392(6)
_cell_length_c                   8.233(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.833(18)
_cell_angle_gamma                90.0000
_cell_volume                     1770.3(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12459
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120.00
_exptl_absorpt_coefficient_mu    5.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_T_max  0.308

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.412
_diffrn_reflns_number            14883
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, 
with F set to zero for negative F. The threshold expression of
F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             2024
_reflns_number_gt                1833
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0607
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2024
_refine_ls_number_parameters     101
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0020Fo² + 1.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.757
_refine_ls_extinction_method     
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef       52(12)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.474 1.812
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.13300(2) 0.04727(2) 1.42585(3) 0.04029(14) Uani 1.0 8 d . . .
Cu1 Cu 0.05421(4) 0.06713(4) 1.11323(7) 0.0503(2) Uani 1.0 8 d . . .
N1 N 0.0945(3) 0.1868(2) 1.0402(5) 0.0394(9) Uani 1.0 8 d . . .
C1 C 0.1074(3) 0.2027(3) 0.8833(5) 0.0408(11) Uani 1.0 8 d . . .
C2 C 0.1316(3) 0.2815(3) 0.8272(5) 0.0434(11) Uani 1.0 8 d . . .
C3 C 0.1418(3) 0.3499(3) 0.9365(5) 0.0485(13) Uani 1.0 8 d . . .
C4 C 0.1293(3) 0.3374(3) 1.0991(5) 0.0468(12) Uani 1.0 8 d . . .
C5 C 0.1060(3) 0.2547(3) 1.1447(5) 0.0424(11) Uani 1.0 8 d . . .
C6 C 0.1428(5) 0.2940(4) 0.6478(6) 0.0667(17) Uani 1.0 8 d . . .
C7 C 0.1406(5) 0.4112(4) 1.2222(7) 0.0739(19) Uani 1.0 8 d . . .
H1 H 0.0998 0.1566 0.8096 0.0494 Uiso 1.0 8 calc R . .
H2 H 0.1577 0.4047 0.9007 0.0577 Uiso 1.0 8 calc R . .
H3 H 0.0983 0.2450 1.2536 0.0507 Uiso 1.0 8 calc R . .
H4 H 0.0836 0.2802 0.5807 0.0811 Uiso 1.0 8 calc R . .
H5 H 0.1595 0.3533 0.6293 0.0809 Uiso 1.0 8 calc R . .
H6 H 0.1924 0.2564 0.6199 0.0810 Uiso 1.0 8 calc R . .
H7 H 0.1908 0.3970 1.3090 0.0891 Uiso 1.0 8 calc R . .
H8 H 0.1562 0.4642 1.1704 0.0889 Uiso 1.0 8 calc R . .
H9 H 0.0816 0.4185 1.2666 0.0890 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
I1 Cu1 2.6783(10) yes . .
I1 Cu1 2.6334(11) yes . 2_557
I1 Cu1 2.6800(9) yes . 4_555
Cu1 Cu1 2.8893(12) yes . 2_557
Cu1 N1 2.042(4) yes . .
N1 C1 1.351(6) yes . .
N1 C5 1.350(6) yes . .
C1 C2 1.359(7) yes . .
C2 C3 1.379(7) yes . .
C2 C6 1.518(7) yes . .
C3 C4 1.388(6) yes . .
C4 C5 1.379(7) yes . .
C4 C7 1.516(7) yes . .
C1 H1 0.930 no . .
C3 H2 0.930 no . .
C5 H3 0.930 no . .
C6 H4 0.960 no . .
C6 H5 0.960 no . .
C6 H6 0.960 no . .
C7 H7 0.960 no . .
C7 H8 0.960 no . .
C7 H9 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cu1 I1 Cu1 65.90(3) yes . . 2_557
Cu1 I1 Cu1 118.55(3) yes . . 4_555
Cu1 I1 Cu1 70.08(3) yes 2_557 . 4_555
I1 Cu1 I1 112.45(3) yes . . 2_557
I1 Cu1 I1 109.15(3) yes . . 4_554
I1 Cu1 Cu1 56.30(3) yes . . 2_557
I1 Cu1 N1 106.89(10) yes . . .
I1 Cu1 I1 109.92(3) yes 2_557 . 4_554
I1 Cu1 Cu1 57.80(3) yes 2_557 . 2_557
I1 Cu1 N1 112.53(10) yes 2_557 . .
I1 Cu1 Cu1 138.91(3) yes 4_554 . 2_557
I1 Cu1 N1 105.62(11) yes 4_554 . .
Cu1 Cu1 N1 115.32(11) yes 2_557 . .
Cu1 N1 C1 121.6(3) yes . . .
Cu1 N1 C5 121.7(3) yes . . .
C1 N1 C5 116.7(4) yes . . .
N1 C1 C2 124.1(4) yes . . .
C1 C2 C3 117.9(4) yes . . .
C1 C2 C6 120.5(4) yes . . .
C3 C2 C6 121.5(5) yes . . .
C2 C3 C4 120.6(5) yes . . .
C3 C4 C5 117.1(4) yes . . .
C3 C4 C7 121.8(5) yes . . .
C5 C4 C7 121.1(4) yes . . .
N1 C5 C4 123.7(4) yes . . .
N1 C1 H1 117.828 no . . .
C2 C1 H1 118.119 no . . .
C2 C3 H2 119.546 no . . .
C4 C3 H2 119.876 no . . .
N1 C5 H3 117.981 no . . .
C4 C5 H3 118.362 no . . .
C2 C6 H4 109.539 no . . .
C2 C6 H5 109.581 no . . .
C2 C6 H6 109.377 no . . .
H4 C6 H5 109.439 no . . .
H4 C6 H6 109.446 no . . .
H5 C6 H6 109.445 no . . .
C4 C7 H7 109.132 no . . .
C4 C7 H8 110.396 no . . .
C4 C7 H9 108.963 no . . .
H7 C7 H8 109.443 no . . .
H7 C7 H9 109.445 no . . .
H8 C7 H9 109.444 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu1 I1 Cu1 I1 14.16(3) no . . 2_557 2_557
Cu1 I1 Cu1 I1 135.98(3) no . . 2_557 3_558
Cu1 I1 Cu1 N1 -106.61(4) no . . 2_557 2_557
Cu1 I1 Cu1 I1 -14.41(3) no 2_557 . . 2_557
Cu1 I1 Cu1 I1 -136.67(3) no 2_557 . . 4_554
Cu1 I1 Cu1 N1 109.55(4) no 2_557 . . .
Cu1 I1 Cu1 I1 -170.00(2) no . . 4_555 4_555
Cu1 I1 Cu1 I1 -46.24(4) no . . 4_555 3_558
Cu1 I1 Cu1 Cu1 -109.70(4) no . . 4_555 3_558
Cu1 I1 Cu1 N1 75.39(4) no . . 4_555 4_555
Cu1 I1 Cu1 I1 33.65(4) no 4_555 . . 2_557
Cu1 I1 Cu1 I1 -88.61(4) no 4_555 . . 4_554
Cu1 I1 Cu1 Cu1 48.06(3) no 4_555 . . 2_557
Cu1 I1 Cu1 N1 157.61(3) no 4_555 . . .
Cu1 I1 Cu1 I1 -123.76(3) no 2_557 . 4_555 4_555
Cu1 I1 Cu1 Cu1 -63.46(4) no 2_557 . 4_555 3_558
Cu1 I1 Cu1 N1 121.65(13) no 2_557 . 4_555 4_555
Cu1 I1 Cu1 I1 -121.82(4) no 4_555 . 2_557 2_557
Cu1 I1 Cu1 Cu1 -135.98(3) no 4_555 . 2_557 .
Cu1 I1 Cu1 N1 117.41(4) no 4_555 . 2_557 2_557
I1 Cu1 Cu1 I1 -164.23(3) no . . 2_557 2_557
I1 Cu1 Cu1 I1 -83.72(4) no . . 2_557 3_558
I1 Cu1 Cu1 N1 101.72(13) no . . 2_557 2_557
I1 Cu1 N1 C1 148.5(2) no . . . .
I1 Cu1 N1 C5 -34.1(3) no . . . .
I1 Cu1 Cu1 I1 164.23(3) no 2_557 . 2_557 .
I1 Cu1 Cu1 I1 80.51(4) no 2_557 . 2_557 3_558
I1 Cu1 Cu1 N1 -94.05(13) no 2_557 . 2_557 2_557
I1 Cu1 N1 C1 -87.6(3) no 2_557 . . .
I1 Cu1 N1 C5 89.9(3) no 2_557 . . .
I1 Cu1 Cu1 I1 -83.72(4) no 4_554 . 2_557 2_557
I1 Cu1 Cu1 I1 80.51(4) no 4_554 . 2_557 .
I1 Cu1 Cu1 I1 -3.20(6) no 4_554 . 2_557 3_558
I1 Cu1 Cu1 N1 -177.77(13) no 4_554 . 2_557 2_557
I1 Cu1 N1 C1 32.3(3) no 4_554 . . .
I1 Cu1 N1 C5 -150.2(2) no 4_554 . . .
Cu1 Cu1 N1 C1 -151.37(19) no 2_557 . . .
Cu1 Cu1 N1 C5 26.1(3) no 2_557 . . .
N1 Cu1 Cu1 I1 101.71(11) no . . 2_557 2_557
N1 Cu1 Cu1 I1 -94.06(11) no . . 2_557 .
N1 Cu1 Cu1 I1 -177.78(11) no . . 2_557 3_558
N1 Cu1 Cu1 N1 7.64(11) no . . 2_557 2_557
Cu1 N1 C1 C2 178.1(3) no . . . .
Cu1 N1 C5 C4 -177.3(3) no . . . .
C1 N1 C5 C4 0.3(6) no . . . .
C5 N1 C1 C2 0.6(6) no . . . .
N1 C1 C2 C3 -1.3(6) no . . . .
N1 C1 C2 C6 -178.8(4) no . . . .
C1 C2 C3 C4 1.1(6) no . . . .
C6 C2 C3 C4 178.6(4) no . . . .
C2 C3 C4 C5 -0.3(6) no . . . .
C2 C3 C4 C7 179.6(4) no . . . .
C3 C4 C5 N1 -0.4(6) no . . . .
C7 C4 C5 N1 179.6(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C3 2.763(6) no . .
C1 C4 2.721(6) no . .
C2 C5 2.719(6) no . .
Cu1 Cu1 3.0508(11) no . 3_557
C1 C1 3.491(6) no . 2_556
I1 H1 3.2950 no . 4_555
I1 H3 3.3648 no . .
Cu1 H1 2.9989 no . .
Cu1 H3 3.0030 no . .
N1 H3 3.5119 no . 2_557
C1 H2 3.1876 no . .
C1 H3 3.1366 no . .
C1 H4 2.7416 no . .
C1 H5 3.2727 no . .
C1 H6 2.7443 no . .
C3 H1 3.1820 no . .
C3 H3 3.1995 no . .
C3 H4 3.1224 no . .
C3 H5 2.5755 no . .
C3 H6 3.1432 no . .
C3 H7 3.1360 no . .
C3 H8 2.5958 no . .
C3 H9 3.1392 no . .
C4 H9 3.5376 no . 2_557
C5 H1 3.1357 no . .
C5 H2 3.2073 no . .
C5 H3 3.1112 no . 2_557
C5 H7 2.7593 no . .
C5 H8 3.3006 no . .
C5 H9 2.7520 no . .
C6 H1 2.6150 no . .
C6 H2 2.6759 no . .
C7 H2 2.6923 no . .
C7 H3 2.6472 no . .
C7 H9 3.1490 no . 2_557
H1 H4 2.6658 no . .
H1 H5 3.5248 no . .
H1 H6 2.6572 no . .
H2 H4 3.3098 no . .
H2 H5 2.3740 no . .
H2 H6 3.3320 no . .
H2 H7 3.3323 no . .
H2 H8 2.4045 no . .
H2 H9 3.3396 no . .
H3 H3 2.7645 no . 2_557
H3 H7 2.6876 no . .
H3 H8 3.5595 no . .
H3 H9 2.6847 no . .
H8 H9 3.5333 no . 2_557
H9 H9 2.2800 no . 2_557
I1 H5 3.3869 no . 7_557
I1 H7 3.1932 no . 7_558
I1 H8 3.4265 no . 6_547
N1 H4 2.9464 no . 2_556
C1 H1 3.2092 no . 2_556
C1 H4 2.9973 no . 2_556
C2 H4 3.2270 no . 2_556
C3 H4 3.3394 no . 2_556
C4 H4 3.2812 no . 2_556
C4 H6 3.4895 no . 7_557
C5 H4 3.0644 no . 2_556
C5 H6 3.2200 no . 7_557
C6 H3 3.3084 no . 1_554
C6 H6 3.5015 no . 7_556
C6 H7 3.3564 no . 1_554
C7 H2 3.1872 no . 4_565
C7 H5 3.4426 no . 1_556
H1 C1 3.2092 no . 2_556
H1 H1 2.8515 no . 2_556
H1 H4 3.4289 no . 2_556
H1 H7 3.3380 no . 7_557
H2 C7 3.1872 no . 4_564
H2 H7 3.1947 no . 4_564
H2 H8 2.7683 no . 4_564
H2 H9 3.0752 no . 4_564
H3 C6 3.3084 no . 1_556
H3 H4 2.7826 no . 1_556
H3 H4 3.5386 no . 2_556
H3 H5 3.5168 no . 1_556
H3 H6 3.1304 no . 1_556
H3 H6 2.9935 no . 7_557
H4 N1 2.9464 no . 2_556
H4 C1 2.9973 no . 2_556
H4 C2 3.2270 no . 2_556
H4 C3 3.3394 no . 2_556
H4 C4 3.2812 no . 2_556
H4 C5 3.0644 no . 2_556
H4 H1 3.4289 no . 2_556
H4 H3 2.7826 no . 1_554
H4 H3 3.5386 no . 2_556
H4 H7 3.3827 no . 1_554
H4 H9 3.3466 no . 1_554
H5 I1 3.3869 no . 7_557
H5 C7 3.4426 no . 1_554
H5 H3 3.5168 no . 1_554
H5 H6 3.5482 no . 7_556
H5 H7 2.8136 no . 1_554
H5 H8 2.8311 no . 4_564
H5 H9 3.1992 no . 1_554
H6 C4 3.4895 no . 7_557
H6 C5 3.2200 no . 7_557
H6 C6 3.5015 no . 7_556
H6 H3 3.1304 no . 1_554
H6 H3 2.9935 no . 7_557
H6 H5 3.5482 no . 7_556
H6 H6 2.7300 no . 7_556
H6 H7 3.3498 no . 1_554
H6 H7 2.8922 no . 7_557
H7 I1 3.1932 no . 7_558
H7 C6 3.3564 no . 1_556
H7 H1 3.3380 no . 7_557
H7 H2 3.1947 no . 4_565
H7 H4 3.3827 no . 1_556
H7 H5 2.8136 no . 1_556
H7 H6 3.3498 no . 1_556
H7 H6 2.8922 no . 7_557
H8 I1 3.4265 no . 6_557
H8 H2 2.7683 no . 4_565
H8 H5 2.8311 no . 4_565
H9 H2 3.0752 no . 4_565
H9 H4 3.3466 no . 1_556
H9 H5 3.1992 no . 1_556

#==============================================================================
#     End of CIF
#==============================================================================

_database_code_depnum_ccdc_archive 'CCDC 1003200'
