# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Shan Gao'
_publ_contact_author_email       shangao67@yahoo.com

_publ_section_title              
;
Syntheses, structures, and luminescent properties
of copper(I) complexes based on Cu<sub>n</sub>X<sub>n</sub>
(X = Br and I; n = 1, 2 and 4) units and bis(pyridyl) ligands
with longer flexible spacer
;
loop_
_publ_author_name
'Zhao-Peng Deng.'
'Hui-Ling Qi.'
'Li-Hua Hua.'
'Ng Weng.'
'Hui Zhao.'
;
Shan Gao
;

# Attachment '- cif.cif'

#Supplementary Material (ESI) for Dalton Transactions
#This journal is (c) The Royal Society of Chemistry 2010

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 772980'
#TrackingRef '- cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H78 Cu2 I2 N4 P4'
_chemical_formula_sum            'C90 H78 Cu2 I2 N4 P4'
_chemical_formula_weight         1720.32

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'
P P 0.1023 0.0942 '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'
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_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn '

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                   13.212(3)
_cell_length_b                   21.848(4)
_cell_length_c                   14.014(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.91(3)
_cell_angle_gamma                90.00
_cell_volume                     4035.8(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    38965
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.44

_exptl_crystal_description       prism
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1740
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7744
_exptl_absorpt_correction_T_max  0.8482
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            63151
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.46
_reflns_number_total             9201
_reflns_number_gt                6317
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1036P)^2^+7.9536P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9201
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.2118
_refine_ls_wR_factor_gt          0.1827
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_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
I1 I 0.83110(4) 0.20039(2) 0.53084(3) 0.06904(19) Uani 1 1 d . . .
Cu1 Cu 0.72508(5) 0.29462(3) 0.46813(4) 0.03875(18) Uani 1 1 d . . .
P1 P 0.56395(11) 0.29652(6) 0.52137(10) 0.0438(3) Uani 1 1 d . . .
P2 P 0.83670(10) 0.37441(6) 0.47994(9) 0.0391(3) Uani 1 1 d . . .
N1 N 0.6951(3) 0.27309(18) 0.3218(3) 0.0363(8) Uani 1 1 d . . .
N2 N 0.5968(4) 0.35539(19) 0.1068(3) 0.0451(10) Uani 1 1 d . . .
H2N H 0.5782 0.3477 0.0480 0.054 Uiso 1 1 calc R . .
C1 C 0.6789(5) 0.2155(2) 0.2929(4) 0.0468(12) Uani 1 1 d . . .
H1 H 0.6971 0.1838 0.3349 0.056 Uiso 1 1 calc R . .
C2 C 0.6367(6) 0.2014(2) 0.2041(5) 0.0592(16) Uani 1 1 d . . .
H2 H 0.6265 0.1608 0.1864 0.071 Uiso 1 1 calc R . .
C3 C 0.6093(5) 0.2479(3) 0.1404(4) 0.0532(14) Uani 1 1 d . . .
H3 H 0.5807 0.2385 0.0797 0.064 Uiso 1 1 calc R . .
C4 C 0.6245(4) 0.3085(2) 0.1675(3) 0.0392(10) Uani 1 1 d . . .
C5 C 0.6700(4) 0.3184(2) 0.2599(3) 0.0383(10) Uani 1 1 d . . .
H5 H 0.6835 0.3585 0.2791 0.046 Uiso 1 1 calc R . .
C6 C 0.5984(5) 0.4180(2) 0.1412(4) 0.0469(12) Uani 1 1 d . . .
H6A H 0.6681 0.4308 0.1555 0.056 Uiso 1 1 calc R . .
H6B H 0.5636 0.4203 0.1998 0.056 Uiso 1 1 calc R . .
C7 C 0.5481(4) 0.4609(2) 0.0680(3) 0.0429(11) Uani 1 1 d . . .
C8 C 0.6031(5) 0.4996(3) 0.0152(4) 0.0516(13) Uani 1 1 d . . .
H8 H 0.6735 0.5001 0.0245 0.062 Uiso 1 1 calc R . .
C9 C 0.4451(5) 0.4615(3) 0.0527(4) 0.0525(13) Uani 1 1 d . . .
H9 H 0.4063 0.4356 0.0882 0.063 Uiso 1 1 calc R . .
C10 C 0.4942(5) 0.2240(3) 0.5258(4) 0.0596(16) Uani 1 1 d . . .
C11 C 0.3895(6) 0.2189(4) 0.5068(6) 0.079(2) Uani 1 1 d . . .
H11 H 0.3513 0.2525 0.4852 0.095 Uiso 1 1 calc R . .
C12 C 0.3425(8) 0.1617(6) 0.5211(7) 0.107(4) Uani 1 1 d . . .
H12 H 0.2725 0.1585 0.5102 0.128 Uiso 1 1 calc R . .
C13 C 0.3957(12) 0.1123(6) 0.5497(9) 0.109(5) Uani 1 1 d . . .
H13 H 0.3630 0.0752 0.5580 0.153 Uiso 1 1 calc R . .
C14 C 0.4978(12) 0.1165(5) 0.5665(11) 0.091(5) Uani 1 1 d . . .
H14 H 0.5349 0.0820 0.5862 0.177 Uiso 1 1 calc R . .
C15 C 0.5482(7) 0.1726(4) 0.5546(7) 0.094(3) Uani 1 1 d . . .
H15 H 0.6183 0.1749 0.5662 0.113 Uiso 1 1 calc R . .
C16 C 0.5454(4) 0.3290(3) 0.6400(4) 0.0482(12) Uani 1 1 d . . .
C17 C 0.4605(5) 0.3193(3) 0.6887(4) 0.0593(15) Uani 1 1 d . . .
H17 H 0.4079 0.2955 0.6613 0.071 Uiso 1 1 calc R . .
C18 C 0.4523(6) 0.3449(3) 0.7787(5) 0.0654(17) Uani 1 1 d . . .
H18 H 0.3945 0.3373 0.8112 0.078 Uiso 1 1 calc R . .
C19 C 0.5254(6) 0.3799(4) 0.8192(5) 0.076(2) Uani 1 1 d . . .
H19 H 0.5186 0.3966 0.8794 0.091 Uiso 1 1 calc R . .
C20 C 0.6099(7) 0.3911(6) 0.7725(6) 0.115(4) Uani 1 1 d . . .
H20 H 0.6607 0.4164 0.7998 0.138 Uiso 1 1 calc R . .
C21 C 0.6203(7) 0.3643(5) 0.6823(6) 0.096(3) Uani 1 1 d . . .
H21 H 0.6794 0.3708 0.6512 0.116 Uiso 1 1 calc R . .
C22 C 0.4816(4) 0.3444(3) 0.4429(4) 0.0515(13) Uani 1 1 d . . .
C23 C 0.4558(5) 0.4037(3) 0.4677(5) 0.0629(16) Uani 1 1 d . . .
H23 H 0.4747 0.4186 0.5284 0.076 Uiso 1 1 calc R . .
C24 C 0.4013(6) 0.4406(4) 0.4012(6) 0.082(2) Uani 1 1 d . . .
H24 H 0.3834 0.4800 0.4188 0.099 Uiso 1 1 calc R . .
C25 C 0.3746(5) 0.4210(5) 0.3134(6) 0.085(3) Uani 1 1 d . . .
H25 H 0.3404 0.4470 0.2696 0.103 Uiso 1 1 calc R . .
C26 C 0.3979(5) 0.3613(5) 0.2868(5) 0.081(2) Uani 1 1 d . . .
H26 H 0.3765 0.3466 0.2264 0.097 Uiso 1 1 calc R . .
C27 C 0.4526(5) 0.3244(4) 0.3507(4) 0.0617(16) Uani 1 1 d . . .
H27 H 0.4708 0.2853 0.3320 0.074 Uiso 1 1 calc R . .
C28 C 0.8020(4) 0.4408(2) 0.4051(4) 0.0426(11) Uani 1 1 d . . .
C29 C 0.7029(4) 0.4609(3) 0.3991(4) 0.0508(13) Uani 1 1 d . . .
H29 H 0.6556 0.4416 0.4349 0.061 Uiso 1 1 calc R . .
C30 C 0.6727(5) 0.5097(3) 0.3403(5) 0.0591(15) Uani 1 1 d . . .
H30 H 0.6058 0.5232 0.3379 0.071 Uiso 1 1 calc R . .
C31 C 0.7412(6) 0.5379(3) 0.2858(5) 0.0667(18) Uani 1 1 d . . .
H31 H 0.7211 0.5705 0.2463 0.080 Uiso 1 1 calc R . .
C32 C 0.8382(6) 0.5180(3) 0.2900(5) 0.0700(19) Uani 1 1 d . . .
H32 H 0.8842 0.5372 0.2525 0.084 Uiso 1 1 calc R . .
C33 C 0.8710(5) 0.4705(3) 0.3478(5) 0.0588(15) Uani 1 1 d . . .
H33 H 0.9383 0.4578 0.3493 0.071 Uiso 1 1 calc R . .
C34 C 0.8610(4) 0.4069(2) 0.5991(4) 0.0444(11) Uani 1 1 d . . .
C35 C 0.8884(5) 0.3663(3) 0.6740(4) 0.0608(16) Uani 1 1 d . . .
H35 H 0.8955 0.3248 0.6614 0.073 Uiso 1 1 calc R . .
C36 C 0.9047(6) 0.3879(4) 0.7665(5) 0.0719(19) Uani 1 1 d . . .
H36 H 0.9223 0.3607 0.8159 0.086 Uiso 1 1 calc R . .
C37 C 0.8954(6) 0.4485(4) 0.7860(5) 0.0704(19) Uani 1 1 d . . .
H37 H 0.9070 0.4624 0.8486 0.084 Uiso 1 1 calc R . .
C38 C 0.8690(5) 0.4893(3) 0.7144(5) 0.0657(17) Uani 1 1 d . . .
H38 H 0.8623 0.5307 0.7280 0.079 Uiso 1 1 calc R . .
C39 C 0.8522(4) 0.4684(3) 0.6215(4) 0.0523(13) Uani 1 1 d . . .
H39 H 0.8347 0.4962 0.5729 0.063 Uiso 1 1 calc R . .
C40 C 0.9651(4) 0.3565(2) 0.4464(4) 0.0443(11) Uani 1 1 d . . .
C41 C 1.0517(4) 0.3842(3) 0.4892(4) 0.0500(13) Uani 1 1 d . . .
H41 H 1.0460 0.4129 0.5377 0.060 Uiso 1 1 calc R . .
C42 C 1.1464(5) 0.3690(3) 0.4596(6) 0.0663(18) Uani 1 1 d . . .
H42 H 1.2042 0.3871 0.4888 0.080 Uiso 1 1 calc R . .
C43 C 1.1552(5) 0.3279(4) 0.3883(7) 0.078(2) Uani 1 1 d . . .
H43 H 1.2190 0.3184 0.3682 0.093 Uiso 1 1 calc R . .
C44 C 1.0709(6) 0.3004(4) 0.3456(7) 0.081(2) Uani 1 1 d . . .
H44 H 1.0779 0.2727 0.2961 0.097 Uiso 1 1 calc R . .
C45 C 0.9757(5) 0.3131(3) 0.3750(5) 0.0637(17) Uani 1 1 d . . .
H45 H 0.9191 0.2930 0.3473 0.076 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0760(3) 0.0634(3) 0.0666(3) 0.0156(2) -0.0036(2) 0.0175(2)
Cu1 0.0472(4) 0.0356(3) 0.0337(3) 0.0013(2) 0.0048(3) -0.0003(2)
P1 0.0491(7) 0.0465(7) 0.0370(7) -0.0015(5) 0.0121(6) -0.0031(6)
P2 0.0437(7) 0.0346(6) 0.0390(6) 0.0000(5) 0.0015(5) -0.0023(5)
N1 0.044(2) 0.0336(19) 0.0310(19) 0.0025(16) 0.0015(16) 0.0005(17)
N2 0.067(3) 0.035(2) 0.032(2) 0.0018(17) -0.0072(19) 0.005(2)
C1 0.065(3) 0.033(2) 0.042(3) 0.004(2) -0.004(2) 0.009(2)
C2 0.085(4) 0.032(3) 0.058(3) -0.008(2) -0.017(3) 0.007(3)
C3 0.073(4) 0.042(3) 0.041(3) -0.008(2) -0.017(3) 0.005(3)
C4 0.046(3) 0.037(2) 0.034(2) -0.0020(19) 0.001(2) 0.007(2)
C5 0.048(3) 0.034(2) 0.033(2) -0.0005(19) 0.004(2) 0.001(2)
C6 0.065(3) 0.039(3) 0.036(3) 0.003(2) -0.004(2) 0.003(2)
C7 0.064(3) 0.034(2) 0.030(2) 0.0001(19) 0.002(2) 0.004(2)
C8 0.053(3) 0.049(3) 0.052(3) 0.011(3) 0.002(3) -0.001(3)
C9 0.062(3) 0.044(3) 0.052(3) 0.017(2) 0.006(3) -0.001(3)
C10 0.074(4) 0.059(4) 0.048(3) -0.009(3) 0.021(3) -0.017(3)
C11 0.066(4) 0.096(5) 0.079(5) -0.019(4) 0.025(4) -0.033(4)
C12 0.096(7) 0.132(9) 0.098(7) -0.032(7) 0.040(6) -0.062(7)
C13 0.092(5) 0.128(8) 0.102(6) -0.028(7) 0.033(6) -0.052(7)
C14 0.094(7) 0.057(8) 0.114(4) 0.028(3) 0.005(4) -0.018(4)
C15 0.097(6) 0.061(5) 0.124(8) 0.024(5) 0.001(5) -0.021(4)
C16 0.054(3) 0.053(3) 0.039(3) -0.001(2) 0.010(2) -0.002(3)
C17 0.060(4) 0.068(4) 0.052(3) 0.001(3) 0.017(3) 0.001(3)
C18 0.080(4) 0.069(4) 0.050(3) 0.005(3) 0.024(3) 0.018(4)
C19 0.095(5) 0.090(5) 0.044(3) -0.012(3) 0.021(4) 0.002(4)
C20 0.099(6) 0.166(10) 0.082(6) -0.068(6) 0.022(5) -0.048(7)
C21 0.091(6) 0.137(8) 0.064(4) -0.043(5) 0.031(4) -0.046(5)
C22 0.041(3) 0.068(4) 0.047(3) 0.001(3) 0.014(2) 0.000(3)
C23 0.064(4) 0.068(4) 0.058(4) 0.006(3) 0.011(3) 0.009(3)
C24 0.088(5) 0.081(5) 0.082(5) 0.019(4) 0.028(4) 0.032(4)
C25 0.059(4) 0.128(8) 0.070(5) 0.029(5) 0.010(4) 0.029(4)
C26 0.062(4) 0.137(8) 0.043(3) 0.010(4) 0.005(3) 0.000(5)
C27 0.047(3) 0.090(5) 0.050(3) -0.006(3) 0.011(3) -0.003(3)
C28 0.046(3) 0.039(3) 0.042(3) -0.004(2) -0.003(2) 0.000(2)
C29 0.057(3) 0.043(3) 0.053(3) -0.002(2) 0.009(3) 0.003(2)
C30 0.060(4) 0.053(3) 0.063(4) -0.004(3) -0.005(3) 0.012(3)
C31 0.084(5) 0.045(3) 0.068(4) 0.006(3) -0.014(4) 0.006(3)
C32 0.074(4) 0.059(4) 0.077(4) 0.025(3) 0.003(4) -0.014(3)
C33 0.054(3) 0.056(3) 0.066(4) 0.016(3) 0.000(3) -0.010(3)
C34 0.045(3) 0.041(3) 0.047(3) -0.005(2) 0.002(2) -0.007(2)
C35 0.083(4) 0.051(3) 0.047(3) 0.003(3) -0.001(3) -0.002(3)
C36 0.091(5) 0.080(5) 0.043(3) 0.003(3) -0.005(3) -0.002(4)
C37 0.081(5) 0.083(5) 0.047(3) -0.021(3) 0.004(3) -0.004(4)
C38 0.071(4) 0.061(4) 0.065(4) -0.020(3) 0.003(3) 0.000(3)
C39 0.058(3) 0.049(3) 0.050(3) -0.005(2) 0.004(3) -0.004(3)
C40 0.046(3) 0.041(3) 0.046(3) 0.006(2) -0.003(2) -0.005(2)
C41 0.048(3) 0.041(3) 0.060(3) 0.010(2) -0.001(3) -0.005(2)
C42 0.047(3) 0.061(4) 0.090(5) 0.024(4) -0.004(3) -0.006(3)
C43 0.053(4) 0.072(5) 0.110(6) 0.010(5) 0.025(4) 0.005(3)
C44 0.062(4) 0.081(5) 0.103(6) -0.024(4) 0.034(4) -0.008(4)
C45 0.055(3) 0.064(4) 0.074(4) -0.019(3) 0.014(3) -0.008(3)

_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 Cu1 2.6085(8) . ?
Cu1 N1 2.115(4) . ?
Cu1 P2 2.2821(14) . ?
Cu1 P1 2.3039(16) . ?
P1 C22 1.823(6) . ?
P1 C10 1.837(6) . ?
P1 C16 1.840(5) . ?
P2 C34 1.823(5) . ?
P2 C28 1.831(5) . ?
P2 C40 1.833(6) . ?
N1 C1 1.334(6) . ?
N1 C5 1.343(6) . ?
N2 C4 1.365(6) . ?
N2 C6 1.451(7) . ?
N2 H2N 0.8600 . ?
C1 C2 1.363(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.509(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C9 1.362(8) . ?
C7 C8 1.367(8) . ?
C8 C9 1.396(7) 3_665 ?
C8 H8 0.9300 . ?
C9 C8 1.396(7) 3_665 ?
C9 H9 0.9300 . ?
C10 C15 1.376(11) . ?
C10 C11 1.394(10) . ?
C11 C12 1.416(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.335(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.356(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.411(13) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.359(9) . ?
C16 C17 1.368(8) . ?
C17 C18 1.391(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.329(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.355(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.408(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.389(9) . ?
C22 C27 1.393(8) . ?
C23 C24 1.396(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.328(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(10) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.378(8) . ?
C28 C33 1.413(8) . ?
C29 C30 1.388(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.371(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.351(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.368(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.385(8) . ?
C34 C35 1.403(8) . ?
C35 C36 1.382(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.360(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.369(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.383(8) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.392(8) . ?
C40 C41 1.394(7) . ?
C41 C42 1.385(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.354(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.367(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.378(10) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P2 108.52(12) . . ?
N1 Cu1 P1 101.64(12) . . ?
P2 Cu1 P1 124.73(5) . . ?
N1 Cu1 I1 102.24(11) . . ?
P2 Cu1 I1 104.41(5) . . ?
P1 Cu1 I1 113.08(4) . . ?
C22 P1 C10 103.6(3) . . ?
C22 P1 C16 102.3(3) . . ?
C10 P1 C16 101.8(3) . . ?
C22 P1 Cu1 109.96(18) . . ?
C10 P1 Cu1 118.2(2) . . ?
C16 P1 Cu1 118.87(19) . . ?
C34 P2 C28 103.7(2) . . ?
C34 P2 C40 102.1(2) . . ?
C28 P2 C40 102.8(2) . . ?
C34 P2 Cu1 115.90(18) . . ?
C28 P2 Cu1 115.38(17) . . ?
C40 P2 Cu1 115.02(18) . . ?
C1 N1 C5 118.2(4) . . ?
C1 N1 Cu1 121.3(3) . . ?
C5 N1 Cu1 118.9(3) . . ?
C4 N2 C6 120.2(4) . . ?
C4 N2 H2N 119.9 . . ?
C6 N2 H2N 119.9 . . ?
N1 C1 C2 122.4(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.8(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
N2 C4 C3 121.1(5) . . ?
N2 C4 C5 122.5(4) . . ?
C3 C4 C5 116.3(5) . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 C7 111.3(4) . . ?
N2 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C9 C7 C8 118.1(5) . . ?
C9 C7 C6 120.1(5) . . ?
C8 C7 C6 121.8(5) . . ?
C7 C8 C9 120.7(5) . 3_665 ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 3_665 . ?
C7 C9 C8 121.2(5) . 3_665 ?
C7 C9 H9 119.4 . . ?
C8 C9 H9 119.4 3_665 . ?
C15 C10 C11 118.7(7) . . ?
C15 C10 P1 117.5(6) . . ?
C11 C10 P1 123.7(6) . . ?
C10 C11 C12 118.8(9) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 121.9(10) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 119.6(10) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.7(12) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 120.2(10) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C21 C16 C17 117.9(6) . . ?
C21 C16 P1 118.3(5) . . ?
C17 C16 P1 123.7(5) . . ?
C16 C17 C18 120.5(7) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 121.2(7) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.9(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 119.5(8) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C16 C21 C20 121.0(7) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C27 117.8(6) . . ?
C23 C22 P1 122.1(5) . . ?
C27 C22 P1 119.7(5) . . ?
C22 C23 C24 119.8(7) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 121.6(8) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 120.0(7) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 119.3(7) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C22 121.4(7) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
C29 C28 C33 117.8(5) . . ?
C29 C28 P2 119.2(4) . . ?
C33 C28 P2 122.9(4) . . ?
C28 C29 C30 121.0(6) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 120.1(6) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 119.5(6) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 122.1(7) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C28 119.6(6) . . ?
C32 C33 H33 120.2 . . ?
C28 C33 H33 120.2 . . ?
C39 C34 C35 117.7(5) . . ?
C39 C34 P2 125.0(4) . . ?
C35 C34 P2 117.3(4) . . ?
C36 C35 C34 120.1(6) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.7(7) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 120.5(6) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 119.5(6) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 C34 121.5(6) . . ?
C38 C39 H39 119.2 . . ?
C34 C39 H39 119.2 . . ?
C45 C40 C41 119.0(5) . . ?
C45 C40 P2 118.1(4) . . ?
C41 C40 P2 122.9(4) . . ?
C42 C41 C40 119.9(6) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.3(6) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 120.4(7) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C45 120.9(7) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 119.4(6) . . ?
C44 C45 H45 120.3 . . ?
C40 C45 H45 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 P1 C22 -50.1(2) . . . . ?
P2 Cu1 P1 C22 72.4(2) . . . . ?
I1 Cu1 P1 C22 -158.9(2) . . . . ?
N1 Cu1 P1 C10 68.5(3) . . . . ?
P2 Cu1 P1 C10 -168.9(2) . . . . ?
I1 Cu1 P1 C10 -40.3(3) . . . . ?
N1 Cu1 P1 C16 -167.4(2) . . . . ?
P2 Cu1 P1 C16 -44.9(2) . . . . ?
I1 Cu1 P1 C16 83.7(2) . . . . ?
N1 Cu1 P2 C34 172.5(2) . . . . ?
P1 Cu1 P2 C34 53.1(2) . . . . ?
I1 Cu1 P2 C34 -79.0(2) . . . . ?
N1 Cu1 P2 C28 51.0(2) . . . . ?
P1 Cu1 P2 C28 -68.4(2) . . . . ?
I1 Cu1 P2 C28 159.52(19) . . . . ?
N1 Cu1 P2 C40 -68.5(2) . . . . ?
P1 Cu1 P2 C40 172.10(19) . . . . ?
I1 Cu1 P2 C40 39.99(19) . . . . ?
P2 Cu1 N1 C1 145.3(4) . . . . ?
P1 Cu1 N1 C1 -81.6(4) . . . . ?
I1 Cu1 N1 C1 35.4(4) . . . . ?
P2 Cu1 N1 C5 -49.3(4) . . . . ?
P1 Cu1 N1 C5 83.7(4) . . . . ?
I1 Cu1 N1 C5 -159.3(3) . . . . ?
C5 N1 C1 C2 -1.1(9) . . . . ?
Cu1 N1 C1 C2 164.3(5) . . . . ?
N1 C1 C2 C3 0.1(11) . . . . ?
C1 C2 C3 C4 -0.3(10) . . . . ?
C6 N2 C4 C3 170.3(5) . . . . ?
C6 N2 C4 C5 -10.0(8) . . . . ?
C2 C3 C4 N2 -179.0(6) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
C1 N1 C5 C4 2.3(8) . . . . ?
Cu1 N1 C5 C4 -163.5(4) . . . . ?
N2 C4 C5 N1 177.9(5) . . . . ?
C3 C4 C5 N1 -2.4(8) . . . . ?
C4 N2 C6 C7 -170.0(5) . . . . ?
N2 C6 C7 C9 74.3(7) . . . . ?
N2 C6 C7 C8 -105.3(6) . . . . ?
C9 C7 C8 C9 -0.2(9) . . . 3_665 ?
C6 C7 C8 C9 179.4(5) . . . 3_665 ?
C8 C7 C9 C8 0.2(10) . . . 3_665 ?
C6 C7 C9 C8 -179.4(5) . . . 3_665 ?
C22 P1 C10 C15 160.5(6) . . . . ?
C16 P1 C10 C15 -93.6(6) . . . . ?
Cu1 P1 C10 C15 38.6(7) . . . . ?
C22 P1 C10 C11 -23.1(6) . . . . ?
C16 P1 C10 C11 82.8(6) . . . . ?
Cu1 P1 C10 C11 -145.0(5) . . . . ?
C15 C10 C11 C12 2.2(11) . . . . ?
P1 C10 C11 C12 -174.2(6) . . . . ?
C10 C11 C12 C13 -1.7(14) . . . . ?
C11 C12 C13 C14 0.5(19) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C11 C10 C15 C14 -1.4(14) . . . . ?
P1 C10 C15 C14 175.1(9) . . . . ?
C13 C14 C15 C10 0(2) . . . . ?
C22 P1 C16 C21 -105.0(7) . . . . ?
C10 P1 C16 C21 148.0(7) . . . . ?
Cu1 P1 C16 C21 16.3(7) . . . . ?
C22 P1 C16 C17 75.4(6) . . . . ?
C10 P1 C16 C17 -31.5(6) . . . . ?
Cu1 P1 C16 C17 -163.3(5) . . . . ?
C21 C16 C17 C18 -0.3(11) . . . . ?
P1 C16 C17 C18 179.3(5) . . . . ?
C16 C17 C18 C19 1.0(11) . . . . ?
C17 C18 C19 C20 0.0(13) . . . . ?
C18 C19 C20 C21 -1.5(17) . . . . ?
C17 C16 C21 C20 -1.3(14) . . . . ?
P1 C16 C21 C20 179.1(9) . . . . ?
C19 C20 C21 C16 2.3(18) . . . . ?
C10 P1 C22 C23 130.8(5) . . . . ?
C16 P1 C22 C23 25.3(6) . . . . ?
Cu1 P1 C22 C23 -102.0(5) . . . . ?
C10 P1 C22 C27 -56.8(5) . . . . ?
C16 P1 C22 C27 -162.3(5) . . . . ?
Cu1 P1 C22 C27 70.4(5) . . . . ?
C27 C22 C23 C24 0.8(9) . . . . ?
P1 C22 C23 C24 173.3(5) . . . . ?
C22 C23 C24 C25 -1.1(12) . . . . ?
C23 C24 C25 C26 2.2(13) . . . . ?
C24 C25 C26 C27 -3.1(12) . . . . ?
C25 C26 C27 C22 2.9(10) . . . . ?
C23 C22 C27 C26 -1.7(9) . . . . ?
P1 C22 C27 C26 -174.4(5) . . . . ?
C34 P2 C28 C29 -84.8(5) . . . . ?
C40 P2 C28 C29 169.1(4) . . . . ?
Cu1 P2 C28 C29 43.1(5) . . . . ?
C34 P2 C28 C33 99.3(5) . . . . ?
C40 P2 C28 C33 -6.8(5) . . . . ?
Cu1 P2 C28 C33 -132.8(4) . . . . ?
C33 C28 C29 C30 -1.5(8) . . . . ?
P2 C28 C29 C30 -177.6(4) . . . . ?
C28 C29 C30 C31 1.2(9) . . . . ?
C29 C30 C31 C32 -0.2(10) . . . . ?
C30 C31 C32 C33 -0.5(11) . . . . ?
C31 C32 C33 C28 0.1(11) . . . . ?
C29 C28 C33 C32 0.9(9) . . . . ?
P2 C28 C33 C32 176.8(5) . . . . ?
C28 P2 C34 C39 0.6(6) . . . . ?
C40 P2 C34 C39 107.3(5) . . . . ?
Cu1 P2 C34 C39 -126.9(5) . . . . ?
C28 P2 C34 C35 179.1(5) . . . . ?
C40 P2 C34 C35 -74.3(5) . . . . ?
Cu1 P2 C34 C35 51.5(5) . . . . ?
C39 C34 C35 C36 0.6(9) . . . . ?
P2 C34 C35 C36 -178.0(6) . . . . ?
C34 C35 C36 C37 -0.5(11) . . . . ?
C35 C36 C37 C38 0.4(12) . . . . ?
C36 C37 C38 C39 -0.3(11) . . . . ?
C37 C38 C39 C34 0.4(10) . . . . ?
C35 C34 C39 C38 -0.5(9) . . . . ?
P2 C34 C39 C38 177.9(5) . . . . ?
C34 P2 C40 C45 158.9(5) . . . . ?
C28 P2 C40 C45 -93.8(5) . . . . ?
Cu1 P2 C40 C45 32.5(5) . . . . ?
C34 P2 C40 C41 -21.0(5) . . . . ?
C28 P2 C40 C41 86.4(5) . . . . ?
Cu1 P2 C40 C41 -147.4(4) . . . . ?
C45 C40 C41 C42 0.9(8) . . . . ?
P2 C40 C41 C42 -179.2(4) . . . . ?
C40 C41 C42 C43 0.8(9) . . . . ?
C41 C42 C43 C44 -0.8(11) . . . . ?
C42 C43 C44 C45 -0.9(13) . . . . ?
C43 C44 C45 C40 2.6(13) . . . . ?
C41 C40 C45 C44 -2.6(10) . . . . ?
P2 C40 C45 C44 177.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.868
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.118

#===END

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 772981'
#TrackingRef '- cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C144 H126 Br2 Cl2 Cu4 N8 P6, 2(C2 H3 N)'
_chemical_formula_sum            'C148 H132 Br2 Cl2 Cu4 N10 P6'
_chemical_formula_weight         2721.34

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'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.3154(4)
_cell_length_b                   13.0512(5)
_cell_length_c                   26.0607(10)
_cell_angle_alpha                78.0138(10)
_cell_angle_beta                 79.3595(10)
_cell_angle_gamma                75.4086(11)
_cell_volume                     3288.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    21499
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7749
_exptl_absorpt_correction_T_max  0.8375
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25593
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11477
_reflns_number_gt                8696
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0296P)^2^+8.4221P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11477
_refine_ls_number_parameters     798
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1507
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.170
_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
Cu1 Cu 1.02163(7) 0.37341(6) 0.02583(3) 0.0579(2) Uani 1 1 d . . .
Cu2 Cu 0.33426(7) 0.24468(5) 0.35449(3) 0.04734(19) Uani 1 1 d . . .
Br1 Br 1.0869(11) 0.5362(9) 0.0592(4) 0.0550(12) Uani 0.3740(17) 1 d P . .
Br2 Br 0.57726(18) 0.23820(17) 0.35220(7) 0.0611(5) Uani 0.6260(17) 1 d P . .
Cl1 Cl 1.0674(15) 0.5196(12) 0.0546(6) 0.0514(16) Uani 0.6260(17) 1 d P . .
Cl2 Cl 0.5678(17) 0.2448(15) 0.3525(7) 0.171(7) Uani 0.3740(17) 1 d P . .
P1 P 1.20012(15) 0.23939(12) 0.01309(6) 0.0493(3) Uani 1 1 d . . .
P2 P 0.31826(15) 0.07328(11) 0.35473(6) 0.0492(4) Uani 1 1 d . . .
P3 P 0.20914(14) 0.34775(11) 0.41594(5) 0.0431(3) Uani 1 1 d . . .
N1 N 0.8443(5) 0.3435(4) 0.0723(2) 0.0575(12) Uani 1 1 d . . .
N2 N 0.9100(5) 0.3597(4) 0.14938(19) 0.0676(14) Uani 1 1 d . . .
H2N H 0.9909 0.3575 0.1330 0.081 Uiso 1 1 calc R . .
N3 N 0.3746(5) 0.4723(4) 0.29250(17) 0.0525(11) Uani 1 1 d U . .
H3N H 0.3753 0.4378 0.3244 0.063 Uiso 1 1 calc R . .
N4 N 0.3067(4) 0.3311(4) 0.27357(16) 0.0461(10) Uani 1 1 d . . .
N5 N 1.0047(10) 0.3269(9) -0.2661(5) 0.234(7) Uani 1 1 d D . .
C1 C 1.3562(5) 0.2717(4) -0.0259(2) 0.0504(13) Uani 1 1 d . . .
C2 C 1.4562(6) 0.1962(5) -0.0495(2) 0.0654(17) Uani 1 1 d . . .
H2 H 1.4428 0.1275 -0.0475 0.078 Uiso 1 1 calc R . .
C3 C 1.5760(7) 0.2222(6) -0.0763(3) 0.0731(19) Uani 1 1 d . . .
H3 H 1.6432 0.1711 -0.0917 0.088 Uiso 1 1 calc R . .
C4 C 1.5944(7) 0.3235(6) -0.0797(3) 0.078(2) Uani 1 1 d . . .
H4 H 1.6745 0.3412 -0.0977 0.093 Uiso 1 1 calc R . .
C5 C 1.4969(8) 0.3986(6) -0.0571(3) 0.088(2) Uani 1 1 d . . .
H5 H 1.5113 0.4669 -0.0591 0.105 Uiso 1 1 calc R . .
C6 C 1.3764(7) 0.3741(5) -0.0310(3) 0.0675(17) Uani 1 1 d . . .
H6 H 1.3087 0.4268 -0.0168 0.081 Uiso 1 1 calc R . .
C7 C 1.2576(6) 0.1573(4) 0.0740(2) 0.0527(14) Uani 1 1 d . . .
C8 C 1.3905(7) 0.1146(5) 0.0813(3) 0.0677(17) Uani 1 1 d . . .
H8 H 1.4586 0.1288 0.0538 0.081 Uiso 1 1 calc R . .
C9 C 1.4257(8) 0.0511(6) 0.1286(3) 0.078(2) Uani 1 1 d . . .
H9 H 1.5163 0.0239 0.1327 0.094 Uiso 1 1 calc R . .
C10 C 1.3268(9) 0.0286(6) 0.1690(3) 0.087(2) Uani 1 1 d . . .
H10 H 1.3500 -0.0136 0.2008 0.104 Uiso 1 1 calc R . .
C11 C 1.1942(9) 0.0679(6) 0.1629(3) 0.085(2) Uani 1 1 d . . .
H11 H 1.1273 0.0512 0.1903 0.103 Uiso 1 1 calc R . .
C12 C 1.1580(7) 0.1332(5) 0.1158(2) 0.0678(17) Uani 1 1 d . . .
H12 H 1.0672 0.1607 0.1122 0.081 Uiso 1 1 calc R . .
C13 C 1.1697(6) 0.1394(5) -0.0196(2) 0.0588(15) Uani 1 1 d . . .
C14 C 1.2180(8) 0.0302(6) -0.0058(3) 0.090(2) Uani 1 1 d . . .
H14 H 1.2674 0.0056 0.0225 0.108 Uiso 1 1 calc R . .
C15 C 1.1969(10) -0.0425(8) -0.0314(4) 0.115(3) Uani 1 1 d . . .
H15 H 1.2303 -0.1155 -0.0206 0.138 Uiso 1 1 calc R . .
C16 C 1.1265(12) -0.0081(10) -0.0732(4) 0.124(4) Uani 1 1 d . . .
H16 H 1.1144 -0.0578 -0.0917 0.148 Uiso 1 1 calc R . .
C17 C 1.0732(12) 0.0986(10) -0.0883(4) 0.127(4) Uani 1 1 d . . .
H17 H 1.0229 0.1216 -0.1164 0.152 Uiso 1 1 calc R . .
C18 C 1.0955(8) 0.1735(7) -0.0609(3) 0.089(2) Uani 1 1 d . . .
H18 H 1.0596 0.2464 -0.0708 0.107 Uiso 1 1 calc R . .
C19 C 0.4594(6) -0.0020(5) 0.3133(2) 0.0574(15) Uani 1 1 d . . .
C20 C 0.5310(6) 0.0588(5) 0.2721(2) 0.0606(15) Uani 1 1 d . . .
H20 H 0.5080 0.1334 0.2671 0.073 Uiso 1 1 calc R . .
C21 C 0.6354(7) 0.0066(7) 0.2394(3) 0.078(2) Uani 1 1 d . . .
H21 H 0.6828 0.0467 0.2121 0.094 Uiso 1 1 calc R . .
C22 C 0.6710(9) -0.1028(7) 0.2459(3) 0.094(2) Uani 1 1 d . . .
H22 H 0.7416 -0.1366 0.2231 0.112 Uiso 1 1 calc R . .
C23 C 0.6024(9) -0.1629(6) 0.2863(3) 0.098(3) Uani 1 1 d . . .
H23 H 0.6266 -0.2376 0.2912 0.117 Uiso 1 1 calc R . .
C24 C 0.4951(8) -0.1107(5) 0.3202(3) 0.080(2) Uani 1 1 d . . .
H24 H 0.4483 -0.1511 0.3476 0.096 Uiso 1 1 calc R . .
C25 C 0.3131(6) -0.0181(4) 0.4184(2) 0.0504(13) Uani 1 1 d . . .
C26 C 0.4288(7) -0.0507(5) 0.4431(2) 0.0652(16) Uani 1 1 d . . .
H26 H 0.5083 -0.0306 0.4261 0.078 Uiso 1 1 calc R . .
C27 C 0.4254(8) -0.1129(5) 0.4930(3) 0.0756(19) Uani 1 1 d . . .
H27 H 0.5025 -0.1328 0.5097 0.091 Uiso 1 1 calc R . .
C28 C 0.3106(9) -0.1455(5) 0.5182(3) 0.077(2) Uani 1 1 d . . .
H28 H 0.3099 -0.1884 0.5515 0.093 Uiso 1 1 calc R . .
C29 C 0.1962(8) -0.1145(5) 0.4939(3) 0.0703(18) Uani 1 1 d . . .
H29 H 0.1175 -0.1358 0.5111 0.084 Uiso 1 1 calc R . .
C30 C 0.1974(6) -0.0515(5) 0.4440(2) 0.0580(15) Uani 1 1 d . . .
H30 H 0.1197 -0.0316 0.4277 0.070 Uiso 1 1 calc R . .
C31 C 0.1640(7) 0.0652(5) 0.3323(2) 0.0611(16) Uani 1 1 d . . .
C32 C 0.1511(8) -0.0205(6) 0.3116(3) 0.083(2) Uani 1 1 d . . .
H32 H 0.2259 -0.0759 0.3056 0.099 Uiso 1 1 calc R . .
C33 C 0.0254(11) -0.0238(9) 0.2997(3) 0.107(3) Uani 1 1 d . . .
H33 H 0.0162 -0.0806 0.2853 0.128 Uiso 1 1 calc R . .
C34 C -0.0849(11) 0.0589(10) 0.3098(4) 0.111(3) Uani 1 1 d . . .
H34 H -0.1690 0.0563 0.3027 0.133 Uiso 1 1 calc R . .
C35 C -0.0732(9) 0.1428(8) 0.3295(4) 0.107(3) Uani 1 1 d . . .
H35 H -0.1480 0.1981 0.3357 0.128 Uiso 1 1 calc R . .
C36 C 0.0525(8) 0.1457(6) 0.3404(3) 0.084(2) Uani 1 1 d . . .
H36 H 0.0610 0.2043 0.3535 0.101 Uiso 1 1 calc R . .
C37 C 0.2004(5) 0.2868(4) 0.4861(2) 0.0446(12) Uani 1 1 d . . .
C38 C 0.1847(6) 0.1814(5) 0.5005(2) 0.0631(16) Uani 1 1 d . . .
H38 H 0.1772 0.1444 0.4747 0.076 Uiso 1 1 calc R . .
C39 C 0.1801(7) 0.1308(5) 0.5532(3) 0.0742(19) Uani 1 1 d . . .
H39 H 0.1695 0.0603 0.5624 0.089 Uiso 1 1 calc R . .
C40 C 0.1911(7) 0.1842(6) 0.5914(2) 0.0699(18) Uani 1 1 d . . .
H40 H 0.1883 0.1500 0.6265 0.084 Uiso 1 1 calc R . .
C41 C 0.2063(7) 0.2872(6) 0.5781(2) 0.0716(18) Uani 1 1 d . . .
H41 H 0.2158 0.3229 0.6041 0.086 Uiso 1 1 calc R . .
C42 C 0.2077(7) 0.3396(5) 0.5258(2) 0.0605(16) Uani 1 1 d . . .
H42 H 0.2136 0.4113 0.5174 0.073 Uiso 1 1 calc R . .
C43 C 0.0327(5) 0.3900(4) 0.40472(19) 0.0436(12) Uani 1 1 d . . .
C44 C -0.0764(6) 0.3764(4) 0.4431(2) 0.0552(14) Uani 1 1 d . . .
H44 H -0.0634 0.3513 0.4783 0.066 Uiso 1 1 calc R . .
C45 C -0.2041(6) 0.4000(5) 0.4292(3) 0.0673(17) Uani 1 1 d . . .
H45 H -0.2764 0.3892 0.4554 0.081 Uiso 1 1 calc R . .
C46 C -0.2281(6) 0.4385(5) 0.3785(3) 0.0673(17) Uani 1 1 d . . .
H46 H -0.3155 0.4531 0.3701 0.081 Uiso 1 1 calc R . .
C47 C -0.1223(6) 0.4557(6) 0.3396(3) 0.0691(18) Uani 1 1 d . . .
H47 H -0.1378 0.4844 0.3050 0.083 Uiso 1 1 calc R . .
C48 C 0.0075(6) 0.4299(5) 0.3526(2) 0.0634(16) Uani 1 1 d . . .
H48 H 0.0794 0.4393 0.3260 0.076 Uiso 1 1 calc R . .
C49 C 0.2563(5) 0.4745(4) 0.41694(19) 0.0423(12) Uani 1 1 d . . .
C50 C 0.1673(6) 0.5739(5) 0.4094(2) 0.0551(14) Uani 1 1 d . . .
H50 H 0.0802 0.5791 0.4027 0.066 Uiso 1 1 calc R . .
C51 C 0.2097(7) 0.6661(5) 0.4119(2) 0.0660(17) Uani 1 1 d . . .
H51 H 0.1509 0.7329 0.4058 0.079 Uiso 1 1 calc R . .
C52 C 0.3349(7) 0.6600(5) 0.4231(2) 0.0658(17) Uani 1 1 d . . .
H52 H 0.3607 0.7220 0.4256 0.079 Uiso 1 1 calc R . .
C53 C 0.4237(6) 0.5616(5) 0.4308(2) 0.0606(16) Uani 1 1 d . . .
H53 H 0.5099 0.5571 0.4383 0.073 Uiso 1 1 calc R . .
C54 C 0.3848(6) 0.4688(5) 0.4272(2) 0.0515(13) Uani 1 1 d . . .
H54 H 0.4457 0.4027 0.4318 0.062 Uiso 1 1 calc R . .
C55 C 0.7531(7) 0.3229(5) 0.0478(3) 0.0701(18) Uani 1 1 d . . .
H55 H 0.7705 0.3286 0.0112 0.084 Uiso 1 1 calc R . .
C56 C 0.6350(7) 0.2937(6) 0.0732(4) 0.090(2) Uani 1 1 d . . .
H56 H 0.5736 0.2816 0.0543 0.108 Uiso 1 1 calc R . .
C57 C 0.6117(7) 0.2832(6) 0.1273(4) 0.090(3) Uani 1 1 d . . .
H57 H 0.5339 0.2622 0.1459 0.108 Uiso 1 1 calc R . .
C58 C 0.7011(7) 0.3032(5) 0.1540(3) 0.078(2) Uani 1 1 d . . .
H58 H 0.6857 0.2952 0.1907 0.094 Uiso 1 1 calc R . .
C59 C 0.8179(6) 0.3361(5) 0.1254(3) 0.0583(15) Uani 1 1 d . . .
C60 C 0.8762(7) 0.3887(6) 0.2019(2) 0.0739(19) Uani 1 1 d . . .
H60A H 0.9564 0.3998 0.2124 0.089 Uiso 1 1 calc R . .
H60B H 0.8476 0.3297 0.2270 0.089 Uiso 1 1 calc R . .
C61 C 0.7655(6) 0.4890(5) 0.2044(2) 0.0592(15) Uani 1 1 d . . .
C62 C 0.7762(7) 0.5839(6) 0.1701(2) 0.0724(19) Uani 1 1 d . . .
H62 H 0.8540 0.5863 0.1458 0.087 Uiso 1 1 calc R . .
C63 C 0.6757(8) 0.6732(6) 0.1714(3) 0.076(2) Uani 1 1 d . . .
H63 H 0.6865 0.7366 0.1488 0.091 Uiso 1 1 calc R . .
C64 C 0.5563(7) 0.6711(5) 0.2063(2) 0.0668(17) Uani 1 1 d . . .
H64 H 0.4862 0.7320 0.2057 0.080 Uiso 1 1 calc R . .
C65 C 0.5420(6) 0.5785(5) 0.2416(2) 0.0516(14) Uani 1 1 d . . .
C66 C 0.6472(6) 0.4879(5) 0.2405(2) 0.0539(14) Uani 1 1 d . . .
H66 H 0.6386 0.4253 0.2642 0.065 Uiso 1 1 calc R . .
C67 C 0.4151(6) 0.5740(5) 0.2801(2) 0.0570(15) Uani 1 1 d . . .
H67A H 0.4269 0.5925 0.3128 0.068 Uiso 1 1 calc R . .
H67B H 0.3417 0.6286 0.2658 0.068 Uiso 1 1 calc R . .
C68 C 0.3354(5) 0.4280(4) 0.2563(2) 0.0462(12) Uani 1 1 d . . .
C69 C 0.3222(6) 0.4822(5) 0.2044(2) 0.0582(15) Uani 1 1 d . . .
H69 H 0.3436 0.5491 0.1930 0.070 Uiso 1 1 calc R . .
C70 C 0.2775(6) 0.4351(5) 0.1709(2) 0.0622(16) Uani 1 1 d . . .
H70 H 0.2667 0.4705 0.1366 0.075 Uiso 1 1 calc R . .
C71 C 0.2483(6) 0.3351(5) 0.1882(2) 0.0602(15) Uani 1 1 d . . .
H71 H 0.2183 0.3016 0.1659 0.072 Uiso 1 1 calc R . .
C72 C 0.2648(6) 0.2869(5) 0.2391(2) 0.0529(14) Uani 1 1 d . . .
H72 H 0.2458 0.2192 0.2506 0.063 Uiso 1 1 calc R . .
C73 C 0.9453(18) 0.2872(15) -0.2284(7) 0.271(9) Uani 1 1 d DU . .
C74 C 0.8565(7) 0.2163(6) -0.1943(3) 0.089(2) Uani 1 1 d DU . .
H74A H 0.7954 0.2047 -0.2151 0.133 Uiso 1 1 calc R . .
H74B H 0.8056 0.2504 -0.1653 0.133 Uiso 1 1 calc R . .
H74C H 0.9118 0.1485 -0.1808 0.133 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0532(4) 0.0585(5) 0.0599(4) -0.0122(3) -0.0057(3) -0.0082(3)
Cu2 0.0450(4) 0.0448(4) 0.0510(4) -0.0086(3) 0.0002(3) -0.0124(3)
Br1 0.064(3) 0.062(3) 0.0433(19) -0.0054(17) -0.0117(16) -0.0213(17)
Br2 0.0492(8) 0.0781(12) 0.0618(9) -0.0039(8) -0.0164(7) -0.0251(8)
Cl1 0.060(4) 0.053(4) 0.047(3) -0.010(2) -0.015(2) -0.018(2)
Cl2 0.165(14) 0.188(15) 0.181(14) -0.082(11) 0.015(10) -0.062(11)
P1 0.0498(8) 0.0457(8) 0.0531(8) -0.0099(6) -0.0055(7) -0.0117(6)
P2 0.0540(9) 0.0430(8) 0.0515(8) -0.0077(6) -0.0030(7) -0.0160(7)
P3 0.0411(7) 0.0450(8) 0.0426(7) -0.0085(6) -0.0013(6) -0.0111(6)
N1 0.052(3) 0.047(3) 0.077(3) -0.013(2) -0.009(3) -0.014(2)
N2 0.049(3) 0.092(4) 0.057(3) -0.013(3) 0.009(2) -0.019(3)
N3 0.063(3) 0.054(3) 0.043(2) -0.007(2) 0.002(2) -0.024(2)
N4 0.043(2) 0.053(3) 0.042(2) -0.005(2) -0.002(2) -0.016(2)
N5 0.136(8) 0.149(9) 0.321(16) 0.135(10) 0.024(9) -0.039(7)
C1 0.047(3) 0.048(3) 0.055(3) -0.009(3) -0.008(3) -0.007(3)
C2 0.064(4) 0.053(4) 0.075(4) -0.009(3) 0.003(3) -0.016(3)
C3 0.065(4) 0.070(5) 0.070(4) -0.005(3) 0.011(3) -0.008(3)
C4 0.060(4) 0.084(5) 0.079(5) 0.011(4) 0.002(4) -0.024(4)
C5 0.092(5) 0.061(4) 0.107(6) -0.008(4) 0.017(5) -0.039(4)
C6 0.065(4) 0.050(4) 0.081(4) -0.011(3) 0.006(3) -0.014(3)
C7 0.057(4) 0.048(3) 0.058(3) -0.011(3) -0.009(3) -0.016(3)
C8 0.072(4) 0.068(4) 0.066(4) -0.002(3) -0.015(3) -0.022(3)
C9 0.085(5) 0.070(5) 0.078(5) -0.001(4) -0.032(4) -0.010(4)
C10 0.120(7) 0.077(5) 0.060(4) 0.010(4) -0.023(5) -0.027(5)
C11 0.101(6) 0.087(5) 0.064(4) 0.008(4) -0.009(4) -0.031(5)
C12 0.073(4) 0.062(4) 0.066(4) -0.006(3) -0.003(3) -0.020(3)
C13 0.060(4) 0.067(4) 0.055(3) -0.017(3) -0.001(3) -0.023(3)
C14 0.103(6) 0.060(5) 0.116(6) -0.032(4) -0.021(5) -0.015(4)
C15 0.132(8) 0.089(6) 0.148(9) -0.061(6) -0.006(7) -0.045(6)
C16 0.155(10) 0.134(9) 0.120(8) -0.075(7) 0.008(7) -0.079(8)
C17 0.172(11) 0.141(10) 0.101(7) -0.028(7) -0.046(7) -0.072(9)
C18 0.111(6) 0.095(6) 0.078(5) -0.023(4) -0.014(5) -0.048(5)
C19 0.066(4) 0.053(4) 0.056(3) -0.017(3) -0.004(3) -0.015(3)
C20 0.059(4) 0.057(4) 0.063(4) -0.015(3) 0.003(3) -0.011(3)
C21 0.064(4) 0.098(6) 0.072(4) -0.026(4) 0.001(4) -0.016(4)
C22 0.100(6) 0.091(6) 0.088(6) -0.046(5) -0.011(5) 0.005(5)
C23 0.137(8) 0.059(5) 0.088(6) -0.033(4) -0.006(5) 0.003(5)
C24 0.110(6) 0.058(4) 0.072(4) -0.021(3) 0.000(4) -0.018(4)
C25 0.059(3) 0.042(3) 0.052(3) -0.010(2) -0.007(3) -0.012(3)
C26 0.074(4) 0.059(4) 0.065(4) -0.006(3) -0.015(3) -0.019(3)
C27 0.088(5) 0.066(4) 0.073(4) -0.005(4) -0.033(4) -0.008(4)
C28 0.119(6) 0.062(4) 0.048(4) 0.001(3) -0.015(4) -0.022(4)
C29 0.093(5) 0.055(4) 0.062(4) -0.001(3) -0.003(4) -0.028(4)
C30 0.065(4) 0.050(3) 0.058(3) -0.006(3) 0.000(3) -0.022(3)
C31 0.079(4) 0.063(4) 0.049(3) 0.008(3) -0.015(3) -0.040(4)
C32 0.103(6) 0.100(6) 0.061(4) -0.016(4) -0.002(4) -0.058(5)
C33 0.131(8) 0.150(9) 0.074(5) -0.026(6) -0.005(6) -0.096(8)
C34 0.110(8) 0.161(10) 0.085(6) 0.011(6) -0.034(6) -0.083(8)
C35 0.076(5) 0.116(7) 0.132(8) 0.017(6) -0.039(5) -0.039(5)
C36 0.076(5) 0.078(5) 0.102(6) 0.012(4) -0.031(4) -0.031(4)
C37 0.044(3) 0.039(3) 0.048(3) -0.008(2) -0.004(2) -0.005(2)
C38 0.077(4) 0.056(4) 0.055(3) -0.012(3) 0.005(3) -0.020(3)
C39 0.094(5) 0.049(4) 0.068(4) -0.001(3) 0.008(4) -0.015(3)
C40 0.081(5) 0.074(5) 0.046(3) 0.000(3) -0.006(3) -0.013(4)
C41 0.094(5) 0.078(5) 0.046(3) -0.016(3) -0.002(3) -0.026(4)
C42 0.088(5) 0.052(4) 0.046(3) -0.011(3) -0.006(3) -0.023(3)
C43 0.042(3) 0.048(3) 0.042(3) -0.013(2) -0.004(2) -0.010(2)
C44 0.056(4) 0.053(3) 0.056(3) -0.013(3) 0.001(3) -0.014(3)
C45 0.044(3) 0.075(4) 0.081(5) -0.014(4) 0.007(3) -0.022(3)
C46 0.048(4) 0.077(5) 0.085(5) -0.031(4) -0.015(3) -0.012(3)
C47 0.055(4) 0.094(5) 0.058(4) -0.023(3) -0.016(3) -0.002(3)
C48 0.047(3) 0.090(5) 0.049(3) -0.014(3) -0.002(3) -0.010(3)
C49 0.045(3) 0.041(3) 0.040(3) -0.009(2) -0.002(2) -0.009(2)
C50 0.053(3) 0.052(4) 0.056(3) -0.008(3) -0.002(3) -0.010(3)
C51 0.078(5) 0.041(3) 0.073(4) -0.010(3) 0.000(4) -0.008(3)
C52 0.086(5) 0.054(4) 0.062(4) -0.017(3) 0.007(4) -0.031(4)
C53 0.052(3) 0.067(4) 0.067(4) -0.022(3) 0.005(3) -0.022(3)
C54 0.049(3) 0.050(3) 0.057(3) -0.015(3) -0.003(3) -0.012(3)
C55 0.072(4) 0.051(4) 0.090(5) -0.017(3) -0.010(4) -0.016(3)
C56 0.059(4) 0.063(5) 0.159(8) -0.032(5) -0.015(5) -0.023(4)
C57 0.060(4) 0.067(5) 0.139(8) -0.033(5) 0.027(5) -0.027(4)
C58 0.060(4) 0.067(4) 0.103(5) -0.024(4) 0.021(4) -0.022(3)
C59 0.051(3) 0.049(3) 0.068(4) -0.010(3) 0.009(3) -0.012(3)
C60 0.064(4) 0.098(5) 0.053(4) -0.007(3) 0.000(3) -0.018(4)
C61 0.062(4) 0.079(4) 0.040(3) -0.013(3) -0.001(3) -0.023(3)
C62 0.080(5) 0.088(5) 0.053(4) -0.009(3) 0.008(3) -0.040(4)
C63 0.098(5) 0.067(5) 0.062(4) -0.004(3) 0.010(4) -0.037(4)
C64 0.086(5) 0.055(4) 0.060(4) -0.006(3) -0.002(3) -0.026(3)
C65 0.069(4) 0.052(3) 0.039(3) -0.011(2) -0.004(3) -0.023(3)
C66 0.061(4) 0.064(4) 0.041(3) -0.005(3) -0.007(3) -0.025(3)
C67 0.065(4) 0.050(3) 0.058(3) -0.013(3) 0.001(3) -0.019(3)
C68 0.042(3) 0.049(3) 0.043(3) -0.003(2) -0.004(2) -0.008(2)
C69 0.066(4) 0.058(4) 0.050(3) 0.004(3) -0.009(3) -0.021(3)
C70 0.067(4) 0.071(4) 0.047(3) 0.005(3) -0.015(3) -0.021(3)
C71 0.063(4) 0.075(4) 0.046(3) -0.006(3) -0.015(3) -0.020(3)
C72 0.053(3) 0.055(3) 0.054(3) -0.009(3) -0.007(3) -0.020(3)
C73 0.245(12) 0.243(12) 0.286(12) -0.032(9) -0.029(9) 0.003(9)
C74 0.062(4) 0.069(4) 0.109(5) -0.004(4) 0.004(4) 0.012(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.077(5) . ?
Cu1 P1 2.2254(16) . ?
Cu1 Cl1 2.367(10) . ?
Cu1 Cl1 2.457(16) 2_765 ?
Cu1 Br1 2.592(10) 2_765 ?
Cu1 Br1 2.726(7) . ?
Cu2 N4 2.207(4) . ?
Cu2 P2 2.2828(15) . ?
Cu2 P3 2.3014(15) . ?
Cu2 Cl2 2.401(17) . ?
Cu2 Br2 2.4767(18) . ?
Br1 Cu1 2.592(10) 2_765 ?
Cl1 Cu1 2.457(16) 2_765 ?
P1 C13 1.815(6) . ?
P1 C7 1.828(6) . ?
P1 C1 1.833(6) . ?
P2 C31 1.827(6) . ?
P2 C25 1.832(6) . ?
P2 C19 1.841(6) . ?
P3 C43 1.824(5) . ?
P3 C37 1.833(5) . ?
P3 C49 1.845(5) . ?
N1 C55 1.336(8) . ?
N1 C59 1.346(7) . ?
N2 C59 1.355(8) . ?
N2 C60 1.453(8) . ?
N2 H2N 0.8600 . ?
N3 C68 1.369(7) . ?
N3 C67 1.446(7) . ?
N3 H3N 0.8600 . ?
N4 C68 1.338(6) . ?
N4 C72 1.347(7) . ?
N5 C73 1.16(2) . ?
C1 C6 1.379(8) . ?
C1 C2 1.386(8) . ?
C2 C3 1.386(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.376(8) . ?
C7 C12 1.395(8) . ?
C8 C9 1.388(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.369(9) . ?
C13 C14 1.380(9) . ?
C14 C15 1.346(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.355(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.409(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.354(8) . ?
C19 C20 1.406(8) . ?
C20 C21 1.373(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.373(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.407(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.381(8) . ?
C25 C26 1.391(8) . ?
C26 C27 1.382(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.366(10) . ?
C31 C32 1.382(9) . ?
C32 C33 1.400(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.341(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.377(7) . ?
C37 C38 1.392(7) . ?
C38 C39 1.394(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.363(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.358(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.393(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.382(7) . ?
C43 C48 1.398(7) . ?
C44 C45 1.374(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.357(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.375(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.382(8) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.381(7) . ?
C49 C50 1.387(7) . ?
C50 C51 1.397(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.356(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.378(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.393(8) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.377(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.371(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.354(11) . ?
C57 H57 0.9300 . ?
C58 C59 1.410(8) . ?
C58 H58 0.9300 . ?
C60 C61 1.509(9) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.384(9) . ?
C61 C66 1.398(8) . ?
C62 C63 1.352(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.392(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.381(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.390(8) . ?
C65 C67 1.500(7) . ?
C66 H66 0.9300 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.403(7) . ?
C69 C70 1.366(8) . ?
C69 H69 0.9300 . ?
C70 C71 1.379(8) . ?
C70 H70 0.9300 . ?
C71 C72 1.366(8) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.51(2) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 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
N1 Cu1 P1 120.60(14) . . ?
N1 Cu1 Cl1 106.0(4) . . ?
P1 Cu1 Cl1 114.9(4) . . ?
N1 Cu1 Cl1 100.5(4) . 2_765 ?
P1 Cu1 Cl1 115.8(4) . 2_765 ?
Cl1 Cu1 Cl1 95.3(3) . 2_765 ?
N1 Cu1 Br1 95.9(3) . 2_765 ?
P1 Cu1 Br1 113.6(3) . 2_765 ?
Cl1 Cu1 Br1 103.0(5) . 2_765 ?
Cl1 Cu1 Br1 8.1(4) 2_765 2_765 ?
N1 Cu1 Br1 107.8(3) . . ?
P1 Cu1 Br1 112.1(3) . . ?
Cl1 Cu1 Br1 2.8(6) . . ?
Cl1 Cu1 Br1 96.9(4) 2_765 . ?
Br1 Cu1 Br1 104.71(19) 2_765 . ?
N4 Cu2 P2 105.33(12) . . ?
N4 Cu2 P3 110.17(12) . . ?
P2 Cu2 P3 123.60(6) . . ?
N4 Cu2 Cl2 99.1(4) . . ?
P2 Cu2 Cl2 108.4(5) . . ?
P3 Cu2 Cl2 107.5(4) . . ?
N4 Cu2 Br2 99.60(12) . . ?
P2 Cu2 Br2 106.46(7) . . ?
P3 Cu2 Br2 109.01(7) . . ?
Cl2 Cu2 Br2 2.0(5) . . ?
Cu1 Br1 Cu1 75.29(19) 2_765 . ?
Cu1 Cl1 Cu1 84.7(3) . 2_765 ?
C13 P1 C7 101.8(3) . . ?
C13 P1 C1 103.0(3) . . ?
C7 P1 C1 103.0(3) . . ?
C13 P1 Cu1 114.1(2) . . ?
C7 P1 Cu1 114.42(19) . . ?
C1 P1 Cu1 118.47(19) . . ?
C31 P2 C25 101.2(3) . . ?
C31 P2 C19 106.0(3) . . ?
C25 P2 C19 102.6(3) . . ?
C31 P2 Cu2 113.8(2) . . ?
C25 P2 Cu2 117.71(18) . . ?
C19 P2 Cu2 114.0(2) . . ?
C43 P3 C37 104.0(2) . . ?
C43 P3 C49 103.8(2) . . ?
C37 P3 C49 101.2(2) . . ?
C43 P3 Cu2 110.35(17) . . ?
C37 P3 Cu2 118.12(17) . . ?
C49 P3 Cu2 117.51(16) . . ?
C55 N1 C59 117.5(5) . . ?
C55 N1 Cu1 117.0(4) . . ?
C59 N1 Cu1 125.4(4) . . ?
C59 N2 C60 122.0(5) . . ?
C59 N2 H2N 119.0 . . ?
C60 N2 H2N 119.0 . . ?
C68 N3 C67 123.7(5) . . ?
C68 N3 H3N 118.2 . . ?
C67 N3 H3N 118.2 . . ?
C68 N4 C72 117.4(5) . . ?
C68 N4 Cu2 121.3(3) . . ?
C72 N4 Cu2 121.3(4) . . ?
C6 C1 C2 118.6(5) . . ?
C6 C1 P1 119.0(4) . . ?
C2 C1 P1 122.3(4) . . ?
C1 C2 C3 120.6(6) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.4(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.2(6) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C12 117.6(6) . . ?
C8 C7 P1 125.3(5) . . ?
C12 C7 P1 117.0(5) . . ?
C7 C8 C9 121.8(6) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 119.7(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.5(7) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.2(7) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 117.4(7) . . ?
C18 C13 P1 118.6(5) . . ?
C14 C13 P1 124.1(5) . . ?
C15 C14 C13 123.1(9) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C15 C16 119.3(10) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 120.9(9) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.1(9) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 120.3(9) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C24 C19 C20 119.6(6) . . ?
C24 C19 P2 123.6(5) . . ?
C20 C19 P2 116.8(4) . . ?
C21 C20 C19 119.2(6) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C22 C21 C20 121.5(7) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.8(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 119.5(7) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 120.5(7) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C30 C25 C26 118.7(5) . . ?
C30 C25 P2 122.8(5) . . ?
C26 C25 P2 118.4(4) . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 121.0(7) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.5(6) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 120.4(6) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.5(6) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C36 C31 C32 118.6(7) . . ?
C36 C31 P2 117.1(5) . . ?
C32 C31 P2 124.1(6) . . ?
C31 C32 C33 120.0(9) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 118.9(9) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 121.5(9) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 118.9(10) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C31 C36 C35 122.0(8) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C42 C37 C38 117.9(5) . . ?
C42 C37 P3 123.8(4) . . ?
C38 C37 P3 118.3(4) . . ?
C37 C38 C39 120.5(6) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 120.3(6) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 120.0(6) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.3(6) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 120.9(6) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C48 117.9(5) . . ?
C44 C43 P3 124.6(4) . . ?
C48 C43 P3 117.2(4) . . ?
C45 C44 C43 119.9(6) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 122.0(6) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C45 C46 C47 119.5(6) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C48 119.4(6) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C47 C48 C43 121.3(6) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
C54 C49 C50 119.2(5) . . ?
C54 C49 P3 117.9(4) . . ?
C50 C49 P3 122.8(4) . . ?
C49 C50 C51 119.4(6) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52 C51 C50 121.3(6) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 119.6(6) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C54 120.2(6) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 120.3(5) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
N1 C55 C56 124.5(7) . . ?
N1 C55 H55 117.8 . . ?
C56 C55 H55 117.8 . . ?
C57 C56 C55 117.3(7) . . ?
C57 C56 H56 121.4 . . ?
C55 C56 H56 121.4 . . ?
C58 C57 C56 120.4(7) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 119.3(7) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
N1 C59 N2 116.7(5) . . ?
N1 C59 C58 120.9(6) . . ?
N2 C59 C58 122.4(6) . . ?
N2 C60 C61 112.6(5) . . ?
N2 C60 H60A 109.1 . . ?
C61 C60 H60A 109.1 . . ?
N2 C60 H60B 109.1 . . ?
C61 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
C62 C61 C66 118.0(6) . . ?
C62 C61 C60 121.2(6) . . ?
C66 C61 C60 120.8(6) . . ?
C63 C62 C61 121.3(6) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 120.6(6) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C65 C64 C63 120.0(6) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 118.7(6) . . ?
C64 C65 C67 121.3(6) . . ?
C66 C65 C67 120.0(5) . . ?
C65 C66 C61 121.3(5) . . ?
C65 C66 H66 119.3 . . ?
C61 C66 H66 119.3 . . ?
N3 C67 C65 116.2(5) . . ?
N3 C67 H67A 108.2 . . ?
C65 C67 H67A 108.2 . . ?
N3 C67 H67B 108.2 . . ?
C65 C67 H67B 108.2 . . ?
H67A C67 H67B 107.4 . . ?
N4 C68 N3 116.2(5) . . ?
N4 C68 C69 121.7(5) . . ?
N3 C68 C69 122.0(5) . . ?
C70 C69 C68 119.0(5) . . ?
C70 C69 H69 120.5 . . ?
C68 C69 H69 120.5 . . ?
C69 C70 C71 119.8(5) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C72 C71 C70 117.9(6) . . ?
C72 C71 H71 121.1 . . ?
C70 C71 H71 121.1 . . ?
N4 C72 C71 124.2(5) . . ?
N4 C72 H72 117.9 . . ?
C71 C72 H72 117.9 . . ?
N5 C73 C74 159(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 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
N1 Cu1 Br1 Cu1 -101.3(2) . . . 2_765 ?
P1 Cu1 Br1 Cu1 123.62(18) . . . 2_765 ?
Cl1 Cu1 Br1 Cu1 -52(12) . . . 2_765 ?
Cl1 Cu1 Br1 Cu1 2.1(6) 2_765 . . 2_765 ?
Br1 Cu1 Br1 Cu1 0.0 2_765 . . 2_765 ?
N1 Cu1 Cl1 Cu1 -102.6(4) . . . 2_765 ?
P1 Cu1 Cl1 Cu1 121.6(3) . . . 2_765 ?
Cl1 Cu1 Cl1 Cu1 0.0 2_765 . . 2_765 ?
Br1 Cu1 Cl1 Cu1 -2.4(7) 2_765 . . 2_765 ?
Br1 Cu1 Cl1 Cu1 126(13) . . . 2_765 ?
N1 Cu1 P1 C13 61.3(3) . . . . ?
Cl1 Cu1 P1 C13 -169.9(5) . . . . ?
Cl1 Cu1 P1 C13 -60.2(3) 2_765 . . . ?
Br1 Cu1 P1 C13 -51.6(3) 2_765 . . . ?
Br1 Cu1 P1 C13 -170.1(3) . . . . ?
N1 Cu1 P1 C7 -55.4(3) . . . . ?
Cl1 Cu1 P1 C7 73.5(5) . . . . ?
Cl1 Cu1 P1 C7 -176.8(3) 2_765 . . . ?
Br1 Cu1 P1 C7 -168.3(3) 2_765 . . . ?
Br1 Cu1 P1 C7 73.2(3) . . . . ?
N1 Cu1 P1 C1 -177.2(3) . . . . ?
Cl1 Cu1 P1 C1 -48.4(5) . . . . ?
Cl1 Cu1 P1 C1 61.3(3) 2_765 . . . ?
Br1 Cu1 P1 C1 69.9(3) 2_765 . . . ?
Br1 Cu1 P1 C1 -48.6(3) . . . . ?
N4 Cu2 P2 C31 -53.6(2) . . . . ?
P3 Cu2 P2 C31 74.0(2) . . . . ?
Cl2 Cu2 P2 C31 -159.0(5) . . . . ?
Br2 Cu2 P2 C31 -158.8(2) . . . . ?
N4 Cu2 P2 C25 -171.8(2) . . . . ?
P3 Cu2 P2 C25 -44.1(2) . . . . ?
Cl2 Cu2 P2 C25 82.9(5) . . . . ?
Br2 Cu2 P2 C25 83.0(2) . . . . ?
N4 Cu2 P2 C19 68.0(2) . . . . ?
P3 Cu2 P2 C19 -164.3(2) . . . . ?
Cl2 Cu2 P2 C19 -37.3(5) . . . . ?
Br2 Cu2 P2 C19 -37.1(2) . . . . ?
N4 Cu2 P3 C43 53.7(2) . . . . ?
P2 Cu2 P3 C43 -71.85(19) . . . . ?
Cl2 Cu2 P3 C43 160.8(5) . . . . ?
Br2 Cu2 P3 C43 162.08(18) . . . . ?
N4 Cu2 P3 C37 173.2(2) . . . . ?
P2 Cu2 P3 C37 47.6(2) . . . . ?
Cl2 Cu2 P3 C37 -79.8(5) . . . . ?
Br2 Cu2 P3 C37 -78.5(2) . . . . ?
N4 Cu2 P3 C49 -65.0(2) . . . . ?
P2 Cu2 P3 C49 169.41(19) . . . . ?
Cl2 Cu2 P3 C49 42.0(5) . . . . ?
Br2 Cu2 P3 C49 43.3(2) . . . . ?
P1 Cu1 N1 C55 -89.5(4) . . . . ?
Cl1 Cu1 N1 C55 137.8(6) . . . . ?
Cl1 Cu1 N1 C55 39.1(5) 2_765 . . . ?
Br1 Cu1 N1 C55 32.4(5) 2_765 . . . ?
Br1 Cu1 N1 C55 140.0(5) . . . . ?
P1 Cu1 N1 C59 85.7(5) . . . . ?
Cl1 Cu1 N1 C59 -47.0(6) . . . . ?
Cl1 Cu1 N1 C59 -145.7(5) 2_765 . . . ?
Br1 Cu1 N1 C59 -152.4(5) 2_765 . . . ?
Br1 Cu1 N1 C59 -44.8(5) . . . . ?
P2 Cu2 N4 C68 -167.2(4) . . . . ?
P3 Cu2 N4 C68 57.4(4) . . . . ?
Cl2 Cu2 N4 C68 -55.1(6) . . . . ?
Br2 Cu2 N4 C68 -57.0(4) . . . . ?
P2 Cu2 N4 C72 10.6(4) . . . . ?
P3 Cu2 N4 C72 -124.8(4) . . . . ?
Cl2 Cu2 N4 C72 122.7(6) . . . . ?
Br2 Cu2 N4 C72 120.8(4) . . . . ?
C13 P1 C1 C6 148.7(5) . . . . ?
C7 P1 C1 C6 -105.8(5) . . . . ?
Cu1 P1 C1 C6 21.7(6) . . . . ?
C13 P1 C1 C2 -32.7(6) . . . . ?
C7 P1 C1 C2 72.8(6) . . . . ?
Cu1 P1 C1 C2 -159.7(4) . . . . ?
C6 C1 C2 C3 2.2(10) . . . . ?
P1 C1 C2 C3 -176.5(5) . . . . ?
C1 C2 C3 C4 -0.8(10) . . . . ?
C2 C3 C4 C5 0.2(11) . . . . ?
C3 C4 C5 C6 -1.2(12) . . . . ?
C2 C1 C6 C5 -3.1(10) . . . . ?
P1 C1 C6 C5 175.6(6) . . . . ?
C4 C5 C6 C1 2.6(12) . . . . ?
C13 P1 C7 C8 94.5(6) . . . . ?
C1 P1 C7 C8 -11.9(6) . . . . ?
Cu1 P1 C7 C8 -141.9(5) . . . . ?
C13 P1 C7 C12 -83.2(5) . . . . ?
C1 P1 C7 C12 170.3(5) . . . . ?
Cu1 P1 C7 C12 40.3(5) . . . . ?
C12 C7 C8 C9 -0.9(9) . . . . ?
P1 C7 C8 C9 -178.7(5) . . . . ?
C7 C8 C9 C10 0.8(11) . . . . ?
C8 C9 C10 C11 0.4(12) . . . . ?
C9 C10 C11 C12 -1.3(12) . . . . ?
C10 C11 C12 C7 1.2(11) . . . . ?
C8 C7 C12 C11 -0.1(9) . . . . ?
P1 C7 C12 C11 177.9(5) . . . . ?
C7 P1 C13 C18 164.8(5) . . . . ?
C1 P1 C13 C18 -88.7(6) . . . . ?
Cu1 P1 C13 C18 41.1(6) . . . . ?
C7 P1 C13 C14 -15.8(6) . . . . ?
C1 P1 C13 C14 90.8(6) . . . . ?
Cu1 P1 C13 C14 -139.5(5) . . . . ?
C18 C13 C14 C15 1.0(12) . . . . ?
P1 C13 C14 C15 -178.4(7) . . . . ?
C13 C14 C15 C16 0.8(14) . . . . ?
C14 C15 C16 C17 -2.2(16) . . . . ?
C15 C16 C17 C18 1.8(16) . . . . ?
C14 C13 C18 C17 -1.4(11) . . . . ?
P1 C13 C18 C17 178.0(7) . . . . ?
C16 C17 C18 C13 0.1(14) . . . . ?
C31 P2 C19 C24 -76.3(6) . . . . ?
C25 P2 C19 C24 29.5(7) . . . . ?
Cu2 P2 C19 C24 157.8(5) . . . . ?
C31 P2 C19 C20 102.8(5) . . . . ?
C25 P2 C19 C20 -151.4(5) . . . . ?
Cu2 P2 C19 C20 -23.1(6) . . . . ?
C24 C19 C20 C21 0.5(10) . . . . ?
P2 C19 C20 C21 -178.6(5) . . . . ?
C19 C20 C21 C22 0.0(11) . . . . ?
C20 C21 C22 C23 -0.5(12) . . . . ?
C21 C22 C23 C24 0.5(13) . . . . ?
C20 C19 C24 C23 -0.5(11) . . . . ?
P2 C19 C24 C23 178.6(6) . . . . ?
C22 C23 C24 C19 0.0(13) . . . . ?
C31 P2 C25 C30 -16.3(5) . . . . ?
C19 P2 C25 C30 -125.7(5) . . . . ?
Cu2 P2 C25 C30 108.4(5) . . . . ?
C31 P2 C25 C26 167.1(5) . . . . ?
C19 P2 C25 C26 57.8(5) . . . . ?
Cu2 P2 C25 C26 -68.2(5) . . . . ?
C30 C25 C26 C27 -1.7(9) . . . . ?
P2 C25 C26 C27 175.0(5) . . . . ?
C25 C26 C27 C28 1.7(10) . . . . ?
C26 C27 C28 C29 -1.1(11) . . . . ?
C27 C28 C29 C30 0.7(10) . . . . ?
C26 C25 C30 C29 1.3(9) . . . . ?
P2 C25 C30 C29 -175.3(5) . . . . ?
C28 C29 C30 C25 -0.8(9) . . . . ?
C25 P2 C31 C36 98.8(5) . . . . ?
C19 P2 C31 C36 -154.5(5) . . . . ?
Cu2 P2 C31 C36 -28.5(5) . . . . ?
C25 P2 C31 C32 -76.2(5) . . . . ?
C19 P2 C31 C32 30.5(6) . . . . ?
Cu2 P2 C31 C32 156.5(5) . . . . ?
C36 C31 C32 C33 -0.5(10) . . . . ?
P2 C31 C32 C33 174.5(5) . . . . ?
C31 C32 C33 C34 -0.9(12) . . . . ?
C32 C33 C34 C35 1.4(14) . . . . ?
C33 C34 C35 C36 -0.5(14) . . . . ?
C32 C31 C36 C35 1.4(11) . . . . ?
P2 C31 C36 C35 -173.9(6) . . . . ?
C34 C35 C36 C31 -0.9(12) . . . . ?
C43 P3 C37 C42 -98.5(5) . . . . ?
C49 P3 C37 C42 9.0(5) . . . . ?
Cu2 P3 C37 C42 138.8(5) . . . . ?
C43 P3 C37 C38 81.1(5) . . . . ?
C49 P3 C37 C38 -171.4(5) . . . . ?
Cu2 P3 C37 C38 -41.6(5) . . . . ?
C42 C37 C38 C39 -1.6(9) . . . . ?
P3 C37 C38 C39 178.8(5) . . . . ?
C37 C38 C39 C40 -0.1(10) . . . . ?
C38 C39 C40 C41 0.2(11) . . . . ?
C39 C40 C41 C42 1.4(11) . . . . ?
C38 C37 C42 C41 3.2(9) . . . . ?
P3 C37 C42 C41 -177.2(5) . . . . ?
C40 C41 C42 C37 -3.2(10) . . . . ?
C37 P3 C43 C44 0.4(5) . . . . ?
C49 P3 C43 C44 -105.1(5) . . . . ?
Cu2 P3 C43 C44 128.1(4) . . . . ?
C37 P3 C43 C48 -173.5(4) . . . . ?
C49 P3 C43 C48 80.9(5) . . . . ?
Cu2 P3 C43 C48 -45.8(5) . . . . ?
C48 C43 C44 C45 1.3(8) . . . . ?
P3 C43 C44 C45 -172.6(5) . . . . ?
C43 C44 C45 C46 -1.1(10) . . . . ?
C44 C45 C46 C47 -0.7(10) . . . . ?
C45 C46 C47 C48 2.3(10) . . . . ?
C46 C47 C48 C43 -2.1(10) . . . . ?
C44 C43 C48 C47 0.4(9) . . . . ?
P3 C43 C48 C47 174.7(5) . . . . ?
C43 P3 C49 C54 177.1(4) . . . . ?
C37 P3 C49 C54 69.5(4) . . . . ?
Cu2 P3 C49 C54 -60.7(4) . . . . ?
C43 P3 C49 C50 -0.9(5) . . . . ?
C37 P3 C49 C50 -108.6(5) . . . . ?
Cu2 P3 C49 C50 121.3(4) . . . . ?
C54 C49 C50 C51 0.5(8) . . . . ?
P3 C49 C50 C51 178.6(4) . . . . ?
C49 C50 C51 C52 -2.0(9) . . . . ?
C50 C51 C52 C53 1.8(9) . . . . ?
C51 C52 C53 C54 -0.3(9) . . . . ?
C50 C49 C54 C53 1.0(8) . . . . ?
P3 C49 C54 C53 -177.2(4) . . . . ?
C52 C53 C54 C49 -1.1(8) . . . . ?
C59 N1 C55 C56 -0.6(9) . . . . ?
Cu1 N1 C55 C56 175.0(5) . . . . ?
N1 C55 C56 C57 -1.4(11) . . . . ?
C55 C56 C57 C58 1.3(11) . . . . ?
C56 C57 C58 C59 0.7(11) . . . . ?
C55 N1 C59 N2 -178.5(5) . . . . ?
Cu1 N1 C59 N2 6.3(8) . . . . ?
C55 N1 C59 C58 2.7(8) . . . . ?
Cu1 N1 C59 C58 -172.5(4) . . . . ?
C60 N2 C59 N1 159.7(6) . . . . ?
C60 N2 C59 C58 -21.5(9) . . . . ?
C57 C58 C59 N1 -2.8(10) . . . . ?
C57 C58 C59 N2 178.5(6) . . . . ?
C59 N2 C60 C61 -60.9(8) . . . . ?
N2 C60 C61 C62 -54.5(8) . . . . ?
N2 C60 C61 C66 123.7(6) . . . . ?
C66 C61 C62 C63 0.1(10) . . . . ?
C60 C61 C62 C63 178.4(6) . . . . ?
C61 C62 C63 C64 -2.1(11) . . . . ?
C62 C63 C64 C65 2.9(11) . . . . ?
C63 C64 C65 C66 -1.7(9) . . . . ?
C63 C64 C65 C67 179.4(6) . . . . ?
C64 C65 C66 C61 -0.2(8) . . . . ?
C67 C65 C66 C61 178.6(5) . . . . ?
C62 C61 C66 C65 1.1(9) . . . . ?
C60 C61 C66 C65 -177.2(5) . . . . ?
C68 N3 C67 C65 -65.3(7) . . . . ?
C64 C65 C67 N3 145.8(6) . . . . ?
C66 C65 C67 N3 -33.0(8) . . . . ?
C72 N4 C68 N3 178.5(5) . . . . ?
Cu2 N4 C68 N3 -3.7(6) . . . . ?
C72 N4 C68 C69 0.1(8) . . . . ?
Cu2 N4 C68 C69 178.0(4) . . . . ?
C67 N3 C68 N4 177.1(5) . . . . ?
C67 N3 C68 C69 -4.6(8) . . . . ?
N4 C68 C69 C70 0.8(9) . . . . ?
N3 C68 C69 C70 -177.5(5) . . . . ?
C68 C69 C70 C71 -1.1(9) . . . . ?
C69 C70 C71 C72 0.4(9) . . . . ?
C68 N4 C72 C71 -0.8(8) . . . . ?
Cu2 N4 C72 C71 -178.7(4) . . . . ?
C70 C71 C72 N4 0.5(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N Cl1 0.86 2.78 3.343(16) 124.5 .
N2 H2N Br1 0.86 2.95 3.528(11) 125.9 .
N3 H3N Cl2 0.86 2.84 3.388(19) 123.0 .
N3 H3N Br2 0.86 2.95 3.483(5) 122.3 .

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.072

#===END

data_complex3
_database_code_depnum_ccdc_archive 'CCDC 772982'
#TrackingRef '- cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 Cu2 I2 N8'
_chemical_formula_sum            'C36 H36 Cu2 I2 N8'
_chemical_formula_weight         961.61

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   9.2176(18)
_cell_length_b                   10.102(2)
_cell_length_c                   10.842(2)
_cell_angle_alpha                96.15(3)
_cell_angle_beta                 114.74(3)
_cell_angle_gamma                98.70(3)
_cell_volume                     889.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    7536
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.44

_exptl_crystal_description       prism
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_absorpt_coefficient_mu    2.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_T_max  0.6644
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8763
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.45
_reflns_number_total             4013
_reflns_number_gt                3480
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0360P)^2^+2.0050P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4013
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
I1 I 0.69945(3) 0.62761(2) -0.03637(3) 0.03776(9) Uani 1 1 d . . .
Cu1 Cu 0.61990(6) 0.45599(5) 0.10378(5) 0.03926(13) Uani 1 1 d . . .
N1 N 0.7092(4) 0.2835(3) 0.0805(3) 0.0348(7) Uani 1 1 d . . .
N2 N 0.6846(5) -0.0545(4) 0.1761(4) 0.0478(8) Uani 1 1 d . . .
H2N H 0.7282 -0.1234 0.1730 0.057 Uiso 1 1 calc R . .
N3 N 0.6969(7) 0.4545(5) 0.6232(4) 0.0688(13) Uani 1 1 d . . .
H3N H 0.7312 0.4955 0.7072 0.083 Uiso 1 1 calc R . .
N4 N 0.7333(4) 0.5331(3) 0.3137(3) 0.0382(7) Uani 1 1 d . . .
C1 C 0.8155(5) 0.2792(4) 0.0267(4) 0.0411(9) Uani 1 1 d . . .
H1 H 0.8449 0.3540 -0.0075 0.049 Uiso 1 1 calc R . .
C2 C 0.8826(5) 0.1674(5) 0.0206(5) 0.0456(9) Uani 1 1 d . . .
H2 H 0.9577 0.1679 -0.0160 0.055 Uiso 1 1 calc R . .
C3 C 0.8386(5) 0.0553(4) 0.0686(4) 0.0436(9) Uani 1 1 d . . .
H3 H 0.8818 -0.0213 0.0625 0.052 Uiso 1 1 calc R . .
C4 C 0.7291(5) 0.0562(4) 0.1264(3) 0.0345(8) Uani 1 1 d . . .
C5 C 0.6670(5) 0.1740(4) 0.1289(4) 0.0340(7) Uani 1 1 d . . .
H5 H 0.5927 0.1770 0.1659 0.041 Uiso 1 1 calc R . .
C6 C 0.5676(6) -0.0611(4) 0.2338(4) 0.0466(10) Uani 1 1 d . . .
H6A H 0.5284 -0.1557 0.2341 0.056 Uiso 1 1 calc R . .
H6B H 0.4746 -0.0270 0.1748 0.056 Uiso 1 1 calc R . .
C7 C 0.6384(5) 0.0196(4) 0.3784(4) 0.0380(8) Uani 1 1 d . . .
C8 C 0.7721(6) -0.0118(5) 0.4818(5) 0.0521(11) Uani 1 1 d . . .
H8 H 0.8163 -0.0835 0.4620 0.063 Uiso 1 1 calc R . .
C9 C 0.8400(6) 0.0638(6) 0.6147(5) 0.0623(13) Uani 1 1 d . . .
H9 H 0.9288 0.0415 0.6842 0.075 Uiso 1 1 calc R . .
C10 C 0.7773(6) 0.1721(5) 0.6454(4) 0.0560(12) Uani 1 1 d . . .
H10 H 0.8250 0.2230 0.7347 0.067 Uiso 1 1 calc R . .
C11 C 0.6434(6) 0.2046(5) 0.5426(4) 0.0469(10) Uani 1 1 d . . .
C12 C 0.5747(5) 0.1263(4) 0.4116(4) 0.0429(9) Uani 1 1 d . . .
H12 H 0.4825 0.1457 0.3431 0.051 Uiso 1 1 calc R . .
C13 C 0.5771(7) 0.3252(5) 0.5740(5) 0.0612(13) Uani 1 1 d . . .
H13A H 0.4833 0.3317 0.4909 0.073 Uiso 1 1 calc R . .
H13B H 0.5396 0.3096 0.6436 0.073 Uiso 1 1 calc R . .
C14 C 0.7576(6) 0.5139(5) 0.5406(4) 0.0489(10) Uani 1 1 d . . .
C15 C 0.8955(7) 0.6192(5) 0.5965(5) 0.0610(13) Uani 1 1 d . . .
H15 H 0.9509 0.6499 0.6917 0.073 Uiso 1 1 calc R . .
C16 C 0.9500(6) 0.6779(5) 0.5114(5) 0.0616(13) Uani 1 1 d . . .
H16 H 1.0428 0.7481 0.5487 0.074 Uiso 1 1 calc R . .
C17 C 0.8664(5) 0.6324(5) 0.3692(5) 0.0482(10) Uani 1 1 d . . .
H17 H 0.9045 0.6724 0.3119 0.058 Uiso 1 1 calc R . .
C18 C 0.6812(5) 0.4739(4) 0.3969(4) 0.0405(9) Uani 1 1 d . . .
H18 H 0.5894 0.4026 0.3569 0.049 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.03921(15) 0.03567(14) 0.04336(15) 0.00926(10) 0.02350(11) 0.00524(10)
Cu1 0.0482(3) 0.0375(3) 0.0377(3) 0.0078(2) 0.0236(2) 0.0113(2)
N1 0.0373(17) 0.0365(16) 0.0330(15) 0.0056(13) 0.0167(13) 0.0119(13)
N2 0.068(2) 0.0363(17) 0.047(2) 0.0120(16) 0.0293(19) 0.0189(17)
N3 0.115(4) 0.061(3) 0.038(2) 0.0021(19) 0.042(2) 0.020(3)
N4 0.0384(17) 0.0396(17) 0.0352(16) 0.0045(14) 0.0145(14) 0.0118(14)
C1 0.039(2) 0.044(2) 0.043(2) 0.0071(18) 0.0217(18) 0.0098(17)
C2 0.041(2) 0.055(2) 0.050(2) 0.008(2) 0.0260(19) 0.0178(19)
C3 0.046(2) 0.049(2) 0.041(2) 0.0096(18) 0.0193(19) 0.0257(19)
C4 0.040(2) 0.0357(18) 0.0225(16) 0.0006(14) 0.0087(15) 0.0116(15)
C5 0.0358(19) 0.0390(19) 0.0303(17) 0.0063(15) 0.0162(15) 0.0121(15)
C6 0.052(2) 0.039(2) 0.042(2) 0.0065(18) 0.0180(19) 0.0018(18)
C7 0.039(2) 0.0375(19) 0.0352(19) 0.0085(16) 0.0164(16) 0.0020(16)
C8 0.053(3) 0.060(3) 0.052(3) 0.024(2) 0.024(2) 0.027(2)
C9 0.058(3) 0.080(4) 0.047(3) 0.026(3) 0.013(2) 0.027(3)
C10 0.070(3) 0.066(3) 0.0262(19) 0.008(2) 0.017(2) 0.012(2)
C11 0.058(3) 0.060(3) 0.039(2) 0.021(2) 0.032(2) 0.020(2)
C12 0.039(2) 0.053(2) 0.046(2) 0.0230(19) 0.0222(18) 0.0162(18)
C13 0.088(4) 0.071(3) 0.055(3) 0.022(3) 0.052(3) 0.034(3)
C14 0.066(3) 0.046(2) 0.037(2) 0.0073(19) 0.021(2) 0.028(2)
C15 0.075(3) 0.055(3) 0.036(2) 0.004(2) 0.006(2) 0.024(3)
C16 0.054(3) 0.047(3) 0.057(3) 0.005(2) 0.001(2) 0.008(2)
C17 0.047(2) 0.045(2) 0.047(2) 0.0093(19) 0.015(2) 0.0096(19)
C18 0.050(2) 0.041(2) 0.0301(18) -0.0005(16) 0.0186(17) 0.0110(17)

_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 Cu1 2.6391(9) . ?
I1 Cu1 2.6884(10) 2_665 ?
Cu1 N4 2.065(3) . ?
Cu1 N1 2.072(3) . ?
Cu1 I1 2.6884(10) 2_665 ?
Cu1 Cu1 2.757(1) 2_665 ?
N1 C1 1.336(5) . ?
N1 C5 1.347(5) . ?
N2 C4 1.373(5) . ?
N2 C6 1.452(6) . ?
N2 H2N 0.8600 . ?
N3 C14 1.382(6) . ?
N3 C13 1.460(7) . ?
N3 H3N 0.8600 . ?
N4 C17 1.324(5) . ?
N4 C18 1.339(5) . ?
C1 C2 1.376(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.503(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.384(6) . ?
C7 C12 1.386(6) . ?
C8 C9 1.384(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(6) . ?
C11 C13 1.512(7) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.387(7) . ?
C14 C18 1.395(6) . ?
C15 C16 1.367(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 62.32(3) . 2_665 ?
N4 Cu1 N1 105.19(13) . . ?
N4 Cu1 I1 111.89(10) . . ?
N1 Cu1 I1 108.02(9) . . ?
N4 Cu1 I1 105.98(10) . 2_665 ?
N1 Cu1 I1 107.31(10) . 2_665 ?
I1 Cu1 I1 117.68(3) . 2_665 ?
N4 Cu1 Cu1 128.71(10) . 2_665 ?
N1 Cu1 Cu1 125.89(10) . 2_665 ?
I1 Cu1 Cu1 59.72(3) . 2_665 ?
I1 Cu1 Cu1 57.96(3) 2_665 2_665 ?
C1 N1 C5 118.3(3) . . ?
C1 N1 Cu1 122.5(3) . . ?
C5 N1 Cu1 119.0(2) . . ?
C4 N2 C6 123.4(3) . . ?
C4 N2 H2N 118.3 . . ?
C6 N2 H2N 118.3 . . ?
C14 N3 C13 122.8(4) . . ?
C14 N3 H3N 118.6 . . ?
C13 N3 H3N 118.6 . . ?
C17 N4 C18 119.1(4) . . ?
C17 N4 Cu1 120.9(3) . . ?
C18 N4 Cu1 119.7(3) . . ?
N1 C1 C2 121.9(4) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
N2 C4 C3 120.9(4) . . ?
N2 C4 C5 122.6(4) . . ?
C3 C4 C5 116.5(4) . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 C7 113.1(4) . . ?
N2 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C12 118.6(4) . . ?
C8 C7 C6 119.5(4) . . ?
C12 C7 C6 121.9(4) . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 C13 121.1(4) . . ?
C10 C11 C13 120.3(4) . . ?
C11 C12 C7 122.2(4) . . ?
C11 C12 H12 118.9 . . ?
C7 C12 H12 118.9 . . ?
N3 C13 C11 113.4(4) . . ?
N3 C13 H13A 108.9 . . ?
C11 C13 H13A 108.9 . . ?
N3 C13 H13B 108.9 . . ?
C11 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N3 C14 C15 121.4(4) . . ?
N3 C14 C18 121.9(5) . . ?
C15 C14 C18 116.6(4) . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
N4 C17 C16 121.1(5) . . ?
N4 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N4 C18 C14 123.3(4) . . ?
N4 C18 H18 118.3 . . ?
C14 C18 H18 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 I1 Cu1 N4 -123.08(11) 2_665 . . . ?
Cu1 I1 Cu1 N1 121.60(10) 2_665 . . . ?
Cu1 I1 Cu1 I1 0.0 2_665 . . 2_665 ?
N4 Cu1 N1 C1 -107.5(3) . . . . ?
I1 Cu1 N1 C1 12.2(3) . . . . ?
I1 Cu1 N1 C1 140.0(3) 2_665 . . . ?
Cu1 Cu1 N1 C1 77.4(3) 2_665 . . . ?
N4 Cu1 N1 C5 68.3(3) . . . . ?
I1 Cu1 N1 C5 -172.1(2) . . . . ?
I1 Cu1 N1 C5 -44.2(3) 2_665 . . . ?
Cu1 Cu1 N1 C5 -106.8(3) 2_665 . . . ?
N1 Cu1 N4 C17 96.6(3) . . . . ?
I1 Cu1 N4 C17 -20.4(3) . . . . ?
I1 Cu1 N4 C17 -149.9(3) 2_665 . . . ?
Cu1 Cu1 N4 C17 -88.4(3) 2_665 . . . ?
N1 Cu1 N4 C18 -77.2(3) . . . . ?
I1 Cu1 N4 C18 165.8(3) . . . . ?
I1 Cu1 N4 C18 36.3(3) 2_665 . . . ?
Cu1 Cu1 N4 C18 97.8(3) 2_665 . . . ?
C5 N1 C1 C2 -0.4(6) . . . . ?
Cu1 N1 C1 C2 175.4(3) . . . . ?
N1 C1 C2 C3 1.1(7) . . . . ?
C1 C2 C3 C4 -1.5(6) . . . . ?
C6 N2 C4 C3 -178.2(4) . . . . ?
C6 N2 C4 C5 1.0(6) . . . . ?
C2 C3 C4 N2 -179.4(4) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C1 N1 C5 C4 0.3(6) . . . . ?
Cu1 N1 C5 C4 -175.7(3) . . . . ?
N2 C4 C5 N1 -180.0(4) . . . . ?
C3 C4 C5 N1 -0.7(6) . . . . ?
C4 N2 C6 C7 -77.1(5) . . . . ?
N2 C6 C7 C8 -59.3(5) . . . . ?
N2 C6 C7 C12 120.0(4) . . . . ?
C12 C7 C8 C9 -0.6(7) . . . . ?
C6 C7 C8 C9 178.8(4) . . . . ?
C7 C8 C9 C10 -1.0(8) . . . . ?
C8 C9 C10 C11 1.0(8) . . . . ?
C9 C10 C11 C12 0.6(7) . . . . ?
C9 C10 C11 C13 -178.2(5) . . . . ?
C10 C11 C12 C7 -2.3(6) . . . . ?
C13 C11 C12 C7 176.6(4) . . . . ?
C8 C7 C12 C11 2.2(6) . . . . ?
C6 C7 C12 C11 -177.1(4) . . . . ?
C14 N3 C13 C11 67.1(6) . . . . ?
C12 C11 C13 N3 -119.5(5) . . . . ?
C10 C11 C13 N3 59.3(6) . . . . ?
C13 N3 C14 C15 -165.6(5) . . . . ?
C13 N3 C14 C18 16.2(7) . . . . ?
N3 C14 C15 C16 -178.4(5) . . . . ?
C18 C14 C15 C16 -0.2(7) . . . . ?
C14 C15 C16 C17 0.4(8) . . . . ?
C18 N4 C17 C16 -1.5(6) . . . . ?
Cu1 N4 C17 C16 -175.3(3) . . . . ?
C15 C16 C17 N4 0.4(7) . . . . ?
C17 N4 C18 C14 1.8(6) . . . . ?
Cu1 N4 C18 C14 175.7(3) . . . . ?
N3 C14 C18 N4 177.3(4) . . . . ?
C15 C14 C18 N4 -1.0(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N I1 0.86 3.10 3.802(4) 140.1 1_545
N3 H3N I1 0.86 3.10 3.900(4) 156.2 1_556

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.118

#===END

data_complex4
_database_code_depnum_ccdc_archive 'CCDC 772983'
#TrackingRef '- cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H48 Br2 Cu2 N4 P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H52 Br2 Cl4 Cu2 N4 P2'
_chemical_formula_weight         1271.66

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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   12.700(3)
_cell_length_b                   14.989(3)
_cell_length_c                   17.037(3)
_cell_angle_alpha                108.43(3)
_cell_angle_beta                 108.18(3)
_cell_angle_gamma                99.63(3)
_cell_volume                     2793.1(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    13951
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1284
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_T_max  0.7227
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21619
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9777
_reflns_number_gt                5847
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1001P)^2^+9.8265P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9777
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.2419
_refine_ls_wR_factor_gt          0.2074
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Cu1 Cu 0.28071(7) 0.75348(6) 0.34804(6) 0.0499(3) Uani 1 1 d . . .
Cu2 Cu 0.23510(7) 0.75821(6) 0.15625(6) 0.0507(3) Uani 1 1 d . . .
Br1 Br 0.10426(8) 0.63740(8) 0.19087(6) 0.0765(3) Uani 1 1 d . . .
Br2 Br 0.41003(9) 0.87003(8) 0.31006(7) 0.0448(4) Uani 1 1 d . . .
P1 P 0.36703(15) 0.65411(13) 0.39889(11) 0.0427(4) Uani 1 1 d . . .
P2 P 0.14392(15) 0.85318(13) 0.10183(12) 0.0443(4) Uani 1 1 d . . .
N1 N 0.2928(5) 0.6580(4) 0.0768(4) 0.0519(15) Uani 1 1 d . . .
N2 N 0.4701(5) 0.7689(5) 0.1261(5) 0.0646(18) Uani 1 1 d . . .
H2N H 0.4439 0.8100 0.1570 0.077 Uiso 1 1 calc R . .
N3 N 1.0551(5) 0.7327(5) 0.3877(5) 0.0624(17) Uani 1 1 d . . .
H3N H 1.0867 0.6921 0.3625 0.075 Uiso 1 1 calc R . .
N4 N 1.2207(5) 0.8523(4) 0.4251(4) 0.0506(14) Uani 1 1 d . . .
C1 C 0.2161(7) 0.5697(6) 0.0209(6) 0.069(2) Uani 1 1 d . . .
H1 H 0.1442 0.5550 0.0246 0.083 Uiso 1 1 calc R . .
C2 C 0.2381(9) 0.5008(7) -0.0405(7) 0.083(3) Uani 1 1 d . . .
H2 H 0.1818 0.4408 -0.0778 0.100 Uiso 1 1 calc R . .
C3 C 0.3408(9) 0.5193(7) -0.0473(6) 0.079(3) Uani 1 1 d . . .
H3 H 0.3561 0.4726 -0.0898 0.094 Uiso 1 1 calc R . .
C4 C 0.4236(8) 0.6077(7) 0.0088(6) 0.067(2) Uani 1 1 d . . .
H4 H 0.4962 0.6212 0.0061 0.081 Uiso 1 1 calc R . .
C5 C 0.3961(6) 0.6776(5) 0.0707(5) 0.0511(17) Uani 1 1 d . . .
C6 C 0.5900(7) 0.8024(6) 0.1374(6) 0.068(2) Uani 1 1 d . . .
H6A H 0.6148 0.8738 0.1625 0.081 Uiso 1 1 calc R . .
H6B H 0.5936 0.7804 0.0785 0.081 Uiso 1 1 calc R . .
C7 C 0.6754(6) 0.7678(5) 0.1970(6) 0.0557(19) Uani 1 1 d . . .
C8 C 0.7749(7) 0.7566(6) 0.1830(6) 0.059(2) Uani 1 1 d . . .
H8 H 0.7851 0.7640 0.1335 0.071 Uiso 1 1 calc R . .
C9 C 0.8587(7) 0.7347(6) 0.2409(6) 0.065(2) Uani 1 1 d . . .
H9 H 0.9252 0.7286 0.2302 0.078 Uiso 1 1 calc R . .
C10 C 0.8470(6) 0.7215(5) 0.3147(6) 0.0565(19) Uani 1 1 d . . .
C11 C 0.7447(7) 0.7300(6) 0.3261(6) 0.067(2) Uani 1 1 d . . .
H11 H 0.7326 0.7196 0.3741 0.081 Uiso 1 1 calc R . .
C12 C 0.6617(7) 0.7529(6) 0.2695(6) 0.067(2) Uani 1 1 d . . .
H12 H 0.5950 0.7587 0.2799 0.080 Uiso 1 1 calc R . .
C13 C 0.9357(7) 0.6939(6) 0.3762(6) 0.069(2) Uani 1 1 d . . .
H13A H 0.9313 0.7166 0.4347 0.083 Uiso 1 1 calc R . .
H13B H 0.9160 0.6227 0.3534 0.083 Uiso 1 1 calc R . .
C14 C 1.1197(6) 0.8278(5) 0.4351(5) 0.0508(17) Uani 1 1 d . . .
C15 C 1.0879(7) 0.8987(7) 0.4931(5) 0.065(2) Uani 1 1 d . . .
H15 H 1.0172 0.8822 0.4983 0.078 Uiso 1 1 calc R . .
C16 C 1.1621(9) 0.9915(7) 0.5412(6) 0.073(2) Uani 1 1 d . . .
H16 H 1.1430 1.0384 0.5807 0.088 Uiso 1 1 calc R . .
C17 C 1.2622(9) 1.0153(7) 0.5319(6) 0.080(3) Uani 1 1 d . . .
H17 H 1.3129 1.0787 0.5645 0.096 Uiso 1 1 calc R . .
C18 C 1.2898(7) 0.9457(6) 0.4742(5) 0.064(2) Uani 1 1 d . . .
H18 H 1.3599 0.9636 0.4684 0.076 Uiso 1 1 calc R . .
C19 C 0.2870(6) 0.5869(5) 0.4436(5) 0.0513(17) Uani 1 1 d . . .
C20 C 0.1687(6) 0.5381(6) 0.3922(5) 0.0585(19) Uani 1 1 d . . .
H20 H 0.1340 0.5415 0.3368 0.070 Uiso 1 1 calc R . .
C21 C 0.1031(8) 0.4853(7) 0.4226(7) 0.078(3) Uani 1 1 d . . .
H21 H 0.0246 0.4538 0.3879 0.093 Uiso 1 1 calc R . .
C22 C 0.1523(10) 0.4789(7) 0.5027(8) 0.086(3) Uani 1 1 d . . .
H22 H 0.1072 0.4424 0.5221 0.104 Uiso 1 1 calc R . .
C23 C 0.2657(10) 0.5247(7) 0.5548(6) 0.078(3) Uani 1 1 d . . .
H23 H 0.2981 0.5205 0.6101 0.094 Uiso 1 1 calc R . .
C24 C 0.3343(7) 0.5786(6) 0.5251(5) 0.065(2) Uani 1 1 d . . .
H24 H 0.4127 0.6092 0.5607 0.078 Uiso 1 1 calc R . .
C25 C 0.5081(6) 0.7165(5) 0.4903(5) 0.0491(17) Uani 1 1 d . . .
C26 C 0.5239(8) 0.8090(6) 0.5543(6) 0.076(3) Uani 1 1 d . . .
H26 H 0.4643 0.8380 0.5468 0.091 Uiso 1 1 calc R . .
C27 C 0.6261(10) 0.8569(7) 0.6278(7) 0.099(4) Uani 1 1 d . . .
H27 H 0.6346 0.9176 0.6703 0.119 Uiso 1 1 calc R . .
C28 C 0.7158(8) 0.8166(7) 0.6393(6) 0.089(3) Uani 1 1 d . . .
H28 H 0.7846 0.8497 0.6897 0.107 Uiso 1 1 calc R . .
C29 C 0.7051(7) 0.7284(7) 0.5776(6) 0.076(3) Uani 1 1 d . . .
H29 H 0.7670 0.7019 0.5848 0.091 Uiso 1 1 calc R . .
C30 C 0.6012(6) 0.6780(6) 0.5038(5) 0.063(2) Uani 1 1 d . . .
H30 H 0.5938 0.6170 0.4624 0.076 Uiso 1 1 calc R . .
C31 C 0.3946(6) 0.5565(5) 0.3189(4) 0.0443(16) Uani 1 1 d . . .
C32 C 0.4040(6) 0.4688(5) 0.3281(5) 0.0524(18) Uani 1 1 d . . .
H32 H 0.3928 0.4573 0.3759 0.063 Uiso 1 1 calc R . .
C33 C 0.4295(7) 0.3986(5) 0.2680(5) 0.060(2) Uani 1 1 d . . .
H33 H 0.4354 0.3403 0.2749 0.072 Uiso 1 1 calc R . .
C34 C 0.4461(8) 0.4166(6) 0.1969(6) 0.074(3) Uani 1 1 d . . .
H34 H 0.4645 0.3706 0.1562 0.089 Uiso 1 1 calc R . .
C35 C 0.4354(9) 0.5017(7) 0.1871(6) 0.075(2) Uani 1 1 d . . .
H35 H 0.4465 0.5129 0.1392 0.090 Uiso 1 1 calc R . .
C36 C 0.4084(7) 0.5716(6) 0.2460(5) 0.0570(19) Uani 1 1 d . . .
H36 H 0.3996 0.6285 0.2371 0.068 Uiso 1 1 calc R . .
C37 C 0.0452(6) 0.7902(5) -0.0156(5) 0.0465(16) Uani 1 1 d . . .
C38 C 0.0390(7) 0.8297(6) -0.0793(5) 0.0566(19) Uani 1 1 d . . .
H38 H 0.0862 0.8928 -0.0620 0.068 Uiso 1 1 calc R . .
C39 C -0.0361(7) 0.7774(6) -0.1687(5) 0.066(2) Uani 1 1 d . . .
H39 H -0.0375 0.8051 -0.2106 0.079 Uiso 1 1 calc R . .
C40 C -0.1074(8) 0.6863(7) -0.1948(6) 0.079(3) Uani 1 1 d . . .
H40 H -0.1572 0.6508 -0.2547 0.095 Uiso 1 1 calc R . .
C41 C -0.1052(8) 0.6468(7) -0.1316(7) 0.090(3) Uani 1 1 d . . .
H41 H -0.1565 0.5855 -0.1488 0.108 Uiso 1 1 calc R . .
C42 C -0.0284(7) 0.6963(6) -0.0434(6) 0.071(2) Uani 1 1 d . . .
H42 H -0.0258 0.6671 -0.0024 0.085 Uiso 1 1 calc R . .
C43 C 0.2364(6) 0.9610(5) 0.1044(4) 0.0473(16) Uani 1 1 d . . .
C44 C 0.3386(8) 0.9552(7) 0.0912(7) 0.078(3) Uani 1 1 d . . .
H44 H 0.3592 0.8973 0.0840 0.094 Uiso 1 1 calc R . .
C45 C 0.4101(9) 1.0345(8) 0.0887(9) 0.098(3) Uani 1 1 d . . .
H45 H 0.4776 1.0292 0.0795 0.118 Uiso 1 1 calc R . .
C46 C 0.3812(9) 1.1203(7) 0.0999(7) 0.085(3) Uani 1 1 d . . .
H46 H 0.4298 1.1737 0.0993 0.102 Uiso 1 1 calc R . .
C47 C 0.2822(8) 1.1278(6) 0.1119(6) 0.074(3) Uani 1 1 d . . .
H47 H 0.2627 1.1862 0.1186 0.089 Uiso 1 1 calc R . .
C48 C 0.2098(6) 1.0498(5) 0.1142(5) 0.0539(18) Uani 1 1 d . . .
H48 H 0.1420 1.0564 0.1224 0.065 Uiso 1 1 calc R . .
C49 C 0.0529(6) 0.9044(5) 0.1560(5) 0.0486(16) Uani 1 1 d . . .
C50 C -0.0462(7) 0.9247(6) 0.1119(6) 0.061(2) Uani 1 1 d . . .
H50 H -0.0727 0.9066 0.0500 0.073 Uiso 1 1 calc R . .
C51 C -0.1066(8) 0.9717(7) 0.1589(7) 0.077(3) Uani 1 1 d . . .
H51 H -0.1727 0.9853 0.1287 0.092 Uiso 1 1 calc R . .
C52 C -0.0684(9) 0.9980(7) 0.2499(7) 0.081(3) Uani 1 1 d . . .
H52 H -0.1087 1.0290 0.2817 0.097 Uiso 1 1 calc R . .
C53 C 0.0287(9) 0.9785(7) 0.2933(6) 0.079(3) Uani 1 1 d . . .
H53 H 0.0542 0.9971 0.3552 0.095 Uiso 1 1 calc R . .
C54 C 0.0905(8) 0.9326(6) 0.2496(5) 0.062(2) Uani 1 1 d . . .
H54 H 0.1566 0.9201 0.2813 0.075 Uiso 1 1 calc R . .
C55 C -0.240(2) 0.2207(16) 0.3636(14) 0.171(8) Uani 1 1 d . . .
H55A H -0.2293 0.2318 0.4252 0.206 Uiso 1 1 calc R . .
H55B H -0.2748 0.2694 0.3492 0.206 Uiso 1 1 calc R . .
C56 C 0.2084(14) 0.6735(11) -0.1605(9) 0.129(5) Uani 1 1 d . . .
H56A H 0.2012 0.6545 -0.1126 0.155 Uiso 1 1 calc R . .
H56B H 0.1386 0.6897 -0.1872 0.155 Uiso 1 1 calc R . .
Cl1 Cl -0.3289(8) 0.1182(10) 0.3027(7) 0.332(6) Uani 1 1 d . . .
Cl2 Cl -0.1072(7) 0.2442(4) 0.3601(4) 0.202(2) Uani 1 1 d . . .
Cl3 Cl 0.3217(6) 0.7720(5) -0.1177(5) 0.236(3) Uani 1 1 d . . .
Cl4 Cl 0.2192(6) 0.5798(5) -0.2374(3) 0.222(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0497(5) 0.0535(5) 0.0529(5) 0.0246(4) 0.0180(4) 0.0274(4)
Cu2 0.0493(5) 0.0540(5) 0.0556(5) 0.0267(4) 0.0176(4) 0.0273(4)
Br1 0.0661(5) 0.0836(7) 0.0602(5) 0.0091(5) 0.0061(4) 0.0270(5)
Br2 0.0433(8) 0.0445(6) 0.0448(8) 0.0201(8) 0.0119(7) 0.0198(8)
P1 0.0420(9) 0.0450(9) 0.0417(9) 0.0182(8) 0.0119(7) 0.0205(8)
P2 0.0428(9) 0.0451(9) 0.0451(10) 0.0196(8) 0.0114(8) 0.0207(8)
N1 0.050(3) 0.057(4) 0.049(3) 0.020(3) 0.016(3) 0.024(3)
N2 0.050(4) 0.065(4) 0.081(5) 0.025(4) 0.026(3) 0.028(3)
N3 0.052(4) 0.064(4) 0.077(4) 0.025(4) 0.028(3) 0.027(3)
N4 0.048(3) 0.053(3) 0.047(3) 0.018(3) 0.011(3) 0.022(3)
C1 0.056(5) 0.068(5) 0.069(5) 0.015(5) 0.020(4) 0.014(4)
C2 0.075(6) 0.063(5) 0.081(6) 0.001(5) 0.021(5) 0.017(5)
C3 0.096(7) 0.073(6) 0.058(5) 0.009(5) 0.030(5) 0.038(6)
C4 0.071(5) 0.088(6) 0.067(5) 0.040(5) 0.037(5) 0.045(5)
C5 0.051(4) 0.061(5) 0.050(4) 0.025(4) 0.020(3) 0.029(4)
C6 0.051(4) 0.070(5) 0.089(6) 0.039(5) 0.025(4) 0.025(4)
C7 0.052(4) 0.040(4) 0.071(5) 0.017(4) 0.024(4) 0.013(3)
C8 0.053(4) 0.066(5) 0.072(5) 0.033(4) 0.034(4) 0.021(4)
C9 0.043(4) 0.073(5) 0.090(6) 0.036(5) 0.032(4) 0.020(4)
C10 0.051(4) 0.048(4) 0.070(5) 0.020(4) 0.025(4) 0.016(3)
C11 0.054(5) 0.081(6) 0.073(5) 0.030(5) 0.034(4) 0.018(4)
C12 0.045(4) 0.077(5) 0.085(6) 0.030(5) 0.031(4) 0.026(4)
C13 0.056(5) 0.068(5) 0.088(6) 0.035(5) 0.028(4) 0.020(4)
C14 0.045(4) 0.059(4) 0.050(4) 0.023(4) 0.014(3) 0.026(4)
C15 0.062(5) 0.085(6) 0.066(5) 0.036(5) 0.031(4) 0.044(5)
C16 0.082(6) 0.071(6) 0.063(5) 0.012(5) 0.031(5) 0.036(5)
C17 0.076(6) 0.062(5) 0.074(6) -0.001(5) 0.020(5) 0.022(5)
C18 0.061(5) 0.062(5) 0.065(5) 0.023(4) 0.021(4) 0.023(4)
C19 0.058(4) 0.051(4) 0.053(4) 0.020(3) 0.025(4) 0.031(4)
C20 0.051(4) 0.064(5) 0.063(5) 0.029(4) 0.022(4) 0.019(4)
C21 0.065(5) 0.076(6) 0.095(7) 0.041(6) 0.032(5) 0.016(5)
C22 0.097(8) 0.089(7) 0.121(9) 0.063(7) 0.075(7) 0.039(6)
C23 0.105(8) 0.099(7) 0.075(6) 0.057(6) 0.055(6) 0.051(6)
C24 0.064(5) 0.082(6) 0.059(5) 0.033(4) 0.026(4) 0.032(4)
C25 0.047(4) 0.050(4) 0.047(4) 0.020(3) 0.012(3) 0.017(3)
C26 0.070(5) 0.062(5) 0.067(5) 0.009(4) 0.002(4) 0.028(4)
C27 0.108(8) 0.062(6) 0.071(6) 0.003(5) -0.012(6) 0.021(6)
C28 0.067(6) 0.078(6) 0.070(6) 0.011(5) -0.016(5) 0.010(5)
C29 0.055(5) 0.077(6) 0.077(6) 0.029(5) 0.001(4) 0.026(4)
C30 0.053(4) 0.062(5) 0.057(5) 0.013(4) 0.009(4) 0.020(4)
C31 0.042(3) 0.044(4) 0.046(4) 0.020(3) 0.010(3) 0.021(3)
C32 0.055(4) 0.049(4) 0.046(4) 0.018(3) 0.011(3) 0.016(3)
C33 0.071(5) 0.049(4) 0.058(5) 0.020(4) 0.019(4) 0.029(4)
C34 0.087(6) 0.066(5) 0.069(6) 0.014(5) 0.033(5) 0.039(5)
C35 0.102(7) 0.080(6) 0.068(5) 0.036(5) 0.050(5) 0.045(5)
C36 0.074(5) 0.057(4) 0.058(4) 0.031(4) 0.035(4) 0.032(4)
C37 0.040(3) 0.044(4) 0.048(4) 0.014(3) 0.009(3) 0.019(3)
C38 0.058(4) 0.054(4) 0.051(4) 0.020(4) 0.013(4) 0.020(4)
C39 0.065(5) 0.072(5) 0.053(5) 0.025(4) 0.010(4) 0.028(5)
C40 0.066(5) 0.084(7) 0.060(5) 0.009(5) 0.006(4) 0.027(5)
C41 0.068(6) 0.065(6) 0.094(7) 0.012(6) 0.009(5) -0.003(5)
C42 0.063(5) 0.059(5) 0.070(5) 0.022(4) 0.010(4) 0.003(4)
C43 0.045(4) 0.054(4) 0.038(3) 0.015(3) 0.010(3) 0.018(3)
C44 0.071(6) 0.073(6) 0.110(8) 0.045(6) 0.045(5) 0.031(5)
C45 0.073(6) 0.095(7) 0.155(11) 0.062(8) 0.066(7) 0.029(6)
C46 0.079(6) 0.063(5) 0.119(8) 0.047(6) 0.039(6) 0.012(5)
C47 0.075(6) 0.041(4) 0.086(6) 0.021(4) 0.013(5) 0.014(4)
C48 0.048(4) 0.046(4) 0.060(4) 0.016(4) 0.015(3) 0.014(3)
C49 0.053(4) 0.049(4) 0.053(4) 0.026(3) 0.021(3) 0.024(3)
C50 0.063(5) 0.072(5) 0.067(5) 0.037(4) 0.031(4) 0.035(4)
C51 0.073(6) 0.086(6) 0.110(8) 0.063(6) 0.047(6) 0.052(5)
C52 0.106(8) 0.077(6) 0.102(8) 0.046(6) 0.072(7) 0.052(6)
C53 0.106(8) 0.080(6) 0.066(5) 0.028(5) 0.044(5) 0.041(6)
C54 0.074(5) 0.068(5) 0.051(4) 0.026(4) 0.025(4) 0.030(4)
C55 0.22(2) 0.20(2) 0.163(17) 0.095(16) 0.100(17) 0.127(18)
C56 0.149(13) 0.147(12) 0.118(10) 0.059(10) 0.062(9) 0.076(11)
Cl1 0.214(8) 0.419(15) 0.312(11) 0.152(11) 0.060(8) 0.030(9)
Cl2 0.279(8) 0.135(4) 0.175(5) 0.065(3) 0.070(5) 0.043(4)
Cl3 0.205(6) 0.215(6) 0.221(6) 0.076(5) 0.047(5) -0.016(5)
Cl4 0.281(7) 0.239(6) 0.123(3) 0.035(4) 0.058(4) 0.134(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 2.067(6) 1_455 ?
Cu1 P1 2.223(2) . ?
Cu1 Br2 2.5663(17) . ?
Cu1 Br1 2.688(2) . ?
Cu2 N1 2.081(6) . ?
Cu2 P2 2.223(2) . ?
Cu2 Br1 2.5822(16) . ?
Cu2 Br2 2.637(2) . ?
P1 C19 1.803(8) . ?
P1 C25 1.814(7) . ?
P1 C31 1.825(7) . ?
P2 C43 1.812(8) . ?
P2 C49 1.814(7) . ?
P2 C37 1.820(7) . ?
N1 C5 1.338(9) . ?
N1 C1 1.342(10) . ?
N2 C5 1.358(10) . ?
N2 C6 1.452(10) . ?
N2 H2N 0.8600 . ?
N3 C14 1.350(9) . ?
N3 C13 1.457(10) . ?
N3 H3N 0.8600 . ?
N4 C18 1.349(10) . ?
N4 C14 1.352(9) . ?
N4 Cu1 2.067(6) 1_655 ?
C1 C2 1.354(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.337(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(10) . ?
C4 H4 0.9300 . ?
C6 C7 1.520(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.379(11) . ?
C7 C8 1.383(10) . ?
C8 C9 1.371(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(10) . ?
C10 C13 1.493(11) . ?
C11 C12 1.363(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.414(10) . ?
C15 C16 1.362(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.334(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.386(10) . ?
C19 C20 1.402(10) . ?
C20 C21 1.377(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.353(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.349(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.401(12) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.388(10) . ?
C25 C26 1.402(10) . ?
C26 C27 1.368(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.357(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(11) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.388(10) . ?
C31 C32 1.391(9) . ?
C32 C33 1.378(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.361(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(11) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.380(10) . ?
C37 C42 1.393(10) . ?
C38 C39 1.390(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.354(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.379(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(13) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.397(11) . ?
C43 C48 1.400(9) . ?
C44 C45 1.390(13) . ?
C44 H44 0.9300 . ?
C45 C46 1.368(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.352(13) . ?
C46 H46 0.9300 . ?
C47 C48 1.381(11) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.388(10) . ?
C49 C54 1.407(10) . ?
C50 C51 1.390(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.369(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.357(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.366(12) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 Cl1 1.55(2) . ?
C55 Cl2 1.69(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 Cl4 1.649(14) . ?
C56 Cl3 1.654(16) . ?
C56 H56A 0.9700 . ?
C56 H56B 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
N4 Cu1 P1 121.44(17) 1_455 . ?
N4 Cu1 Br2 100.29(18) 1_455 . ?
P1 Cu1 Br2 113.55(7) . . ?
N4 Cu1 Br1 108.84(16) 1_455 . ?
P1 Cu1 Br1 106.40(6) . . ?
Br2 Cu1 Br1 105.22(5) . . ?
N1 Cu2 P2 119.87(18) . . ?
N1 Cu2 Br1 98.84(18) . . ?
P2 Cu2 Br1 112.74(7) . . ?
N1 Cu2 Br2 108.97(16) . . ?
P2 Cu2 Br2 109.10(7) . . ?
Br1 Cu2 Br2 106.24(5) . . ?
Cu2 Br1 Cu1 73.70(5) . . ?
Cu1 Br2 Cu2 74.82(5) . . ?
C19 P1 C25 103.7(3) . . ?
C19 P1 C31 102.4(3) . . ?
C25 P1 C31 103.4(3) . . ?
C19 P1 Cu1 114.0(2) . . ?
C25 P1 Cu1 114.3(2) . . ?
C31 P1 Cu1 117.4(2) . . ?
C43 P2 C49 102.6(3) . . ?
C43 P2 C37 103.6(3) . . ?
C49 P2 C37 103.0(3) . . ?
C43 P2 Cu2 115.7(2) . . ?
C49 P2 Cu2 116.6(2) . . ?
C37 P2 Cu2 113.6(2) . . ?
C5 N1 C1 117.4(6) . . ?
C5 N1 Cu2 125.3(5) . . ?
C1 N1 Cu2 117.0(5) . . ?
C5 N2 C6 125.1(7) . . ?
C5 N2 H2N 117.5 . . ?
C6 N2 H2N 117.4 . . ?
C14 N3 C13 124.7(7) . . ?
C14 N3 H3N 117.7 . . ?
C13 N3 H3N 117.7 . . ?
C18 N4 C14 117.2(6) . . ?
C18 N4 Cu1 118.5(5) . 1_655 ?
C14 N4 Cu1 124.1(5) . 1_655 ?
N1 C1 C2 123.4(8) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.9(9) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.6(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.5(8) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 N2 115.8(6) . . ?
N1 C5 C4 121.2(7) . . ?
N2 C5 C4 123.0(7) . . ?
N2 C6 C7 115.5(7) . . ?
N2 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
N2 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C12 C7 C8 117.6(8) . . ?
C12 C7 C6 122.2(7) . . ?
C8 C7 C6 120.0(8) . . ?
C9 C8 C7 121.2(8) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 121.7(7) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 116.3(8) . . ?
C9 C10 C13 122.0(7) . . ?
C11 C10 C13 121.6(8) . . ?
C12 C11 C10 122.3(8) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C7 120.8(8) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
N3 C13 C10 115.6(7) . . ?
N3 C13 H13A 108.4 . . ?
C10 C13 H13A 108.4 . . ?
N3 C13 H13B 108.4 . . ?
C10 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
N3 C14 N4 115.5(6) . . ?
N3 C14 C15 123.9(7) . . ?
N4 C14 C15 120.6(7) . . ?
C16 C15 C14 119.1(8) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 120.1(8) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.5(9) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
N4 C18 C17 123.4(8) . . ?
N4 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C24 C19 C20 117.0(8) . . ?
C24 C19 P1 124.7(6) . . ?
C20 C19 P1 118.2(6) . . ?
C21 C20 C19 120.9(8) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.4(9) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 121.0(9) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.7(9) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 121.0(8) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C30 C25 C26 117.1(7) . . ?
C30 C25 P1 124.9(5) . . ?
C26 C25 P1 118.0(6) . . ?
C27 C26 C25 120.7(8) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.6(9) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.4(8) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.5(8) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C25 121.6(7) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C36 C31 C32 118.7(6) . . ?
C36 C31 P1 117.9(5) . . ?
C32 C31 P1 123.4(6) . . ?
C33 C32 C31 121.5(7) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 118.7(7) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C35 C34 C33 119.9(8) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 121.8(8) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C31 119.4(7) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C38 C37 C42 117.7(7) . . ?
C38 C37 P2 123.9(5) . . ?
C42 C37 P2 118.4(6) . . ?
C37 C38 C39 121.6(7) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C40 C39 C38 120.1(9) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 119.2(8) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 C40 121.3(9) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C37 120.0(9) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C44 C43 C48 116.7(7) . . ?
C44 C43 P2 118.8(6) . . ?
C48 C43 P2 124.4(6) . . ?
C45 C44 C43 121.1(8) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 120.0(9) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.2(9) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 120.7(8) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 121.3(7) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C50 C49 C54 118.1(7) . . ?
C50 C49 P2 123.8(6) . . ?
C54 C49 P2 117.8(6) . . ?
C49 C50 C51 120.9(8) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C52 C51 C50 119.8(8) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 C51 119.5(8) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C52 C53 C54 122.5(9) . . ?
C52 C53 H53 118.7 . . ?
C54 C53 H53 118.7 . . ?
C53 C54 C49 119.2(8) . . ?
C53 C54 H54 120.4 . . ?
C49 C54 H54 120.4 . . ?
Cl1 C55 Cl2 119.1(12) . . ?
Cl1 C55 H55A 107.5 . . ?
Cl2 C55 H55A 107.5 . . ?
Cl1 C55 H55B 107.5 . . ?
Cl2 C55 H55B 107.5 . . ?
H55A C55 H55B 107.0 . . ?
Cl4 C56 Cl3 112.3(10) . . ?
Cl4 C56 H56A 109.1 . . ?
Cl3 C56 H56A 109.1 . . ?
Cl4 C56 H56B 109.1 . . ?
Cl3 C56 H56B 109.1 . . ?
H56A C56 H56B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu2 Br1 Cu1 113.77(16) . . . . ?
P2 Cu2 Br1 Cu1 -118.51(7) . . . . ?
Br2 Cu2 Br1 Cu1 0.94(4) . . . . ?
N4 Cu1 Br1 Cu2 105.80(19) 1_455 . . . ?
P1 Cu1 Br1 Cu2 -121.74(7) . . . . ?
Br2 Cu1 Br1 Cu2 -0.96(4) . . . . ?
N4 Cu1 Br2 Cu2 -111.99(16) 1_455 . . . ?
P1 Cu1 Br2 Cu2 116.90(7) . . . . ?
Br1 Cu1 Br2 Cu2 0.94(4) . . . . ?
N1 Cu2 Br2 Cu1 -106.61(19) . . . . ?
P2 Cu2 Br2 Cu1 120.82(7) . . . . ?
Br1 Cu2 Br2 Cu1 -0.98(4) . . . . ?
N4 Cu1 P1 C19 50.4(3) 1_455 . . . ?
Br2 Cu1 P1 C19 170.0(3) . . . . ?
Br1 Cu1 P1 C19 -74.7(3) . . . . ?
N4 Cu1 P1 C25 -68.6(3) 1_455 . . . ?
Br2 Cu1 P1 C25 51.0(3) . . . . ?
Br1 Cu1 P1 C25 166.3(3) . . . . ?
N4 Cu1 P1 C31 170.0(3) 1_455 . . . ?
Br2 Cu1 P1 C31 -70.3(3) . . . . ?
Br1 Cu1 P1 C31 45.0(3) . . . . ?
N1 Cu2 P2 C43 -80.6(3) . . . . ?
Br1 Cu2 P2 C43 163.8(2) . . . . ?
Br2 Cu2 P2 C43 46.0(3) . . . . ?
N1 Cu2 P2 C49 158.6(3) . . . . ?
Br1 Cu2 P2 C49 43.0(3) . . . . ?
Br2 Cu2 P2 C49 -74.8(3) . . . . ?
N1 Cu2 P2 C37 39.1(3) . . . . ?
Br1 Cu2 P2 C37 -76.6(3) . . . . ?
Br2 Cu2 P2 C37 165.6(3) . . . . ?
P2 Cu2 N1 C5 88.0(6) . . . . ?
Br1 Cu2 N1 C5 -149.2(6) . . . . ?
Br2 Cu2 N1 C5 -38.6(6) . . . . ?
P2 Cu2 N1 C1 -85.3(6) . . . . ?
Br1 Cu2 N1 C1 37.4(6) . . . . ?
Br2 Cu2 N1 C1 148.1(6) . . . . ?
C5 N1 C1 C2 -0.3(13) . . . . ?
Cu2 N1 C1 C2 173.6(8) . . . . ?
N1 C1 C2 C3 0.3(16) . . . . ?
C1 C2 C3 C4 0.7(16) . . . . ?
C2 C3 C4 C5 -1.7(14) . . . . ?
C1 N1 C5 N2 177.9(7) . . . . ?
Cu2 N1 C5 N2 4.6(9) . . . . ?
C1 N1 C5 C4 -0.8(11) . . . . ?
Cu2 N1 C5 C4 -174.1(5) . . . . ?
C6 N2 C5 N1 173.4(7) . . . . ?
C6 N2 C5 C4 -7.9(12) . . . . ?
C3 C4 C5 N1 1.7(12) . . . . ?
C3 C4 C5 N2 -176.9(8) . . . . ?
C5 N2 C6 C7 -78.3(10) . . . . ?
N2 C6 C7 C12 -32.7(11) . . . . ?
N2 C6 C7 C8 151.8(7) . . . . ?
C12 C7 C8 C9 -2.1(11) . . . . ?
C6 C7 C8 C9 173.6(8) . . . . ?
C7 C8 C9 C10 0.9(12) . . . . ?
C8 C9 C10 C11 1.0(12) . . . . ?
C8 C9 C10 C13 177.6(8) . . . . ?
C9 C10 C11 C12 -1.9(12) . . . . ?
C13 C10 C11 C12 -178.5(8) . . . . ?
C10 C11 C12 C7 0.8(13) . . . . ?
C8 C7 C12 C11 1.2(12) . . . . ?
C6 C7 C12 C11 -174.4(8) . . . . ?
C14 N3 C13 C10 72.7(11) . . . . ?
C9 C10 C13 N3 32.8(11) . . . . ?
C11 C10 C13 N3 -150.8(8) . . . . ?
C13 N3 C14 N4 -169.1(7) . . . . ?
C13 N3 C14 C15 12.0(12) . . . . ?
C18 N4 C14 N3 -177.4(7) . . . . ?
Cu1 N4 C14 N3 -2.6(9) 1_655 . . . ?
C18 N4 C14 C15 1.6(10) . . . . ?
Cu1 N4 C14 C15 176.4(5) 1_655 . . . ?
N3 C14 C15 C16 176.7(8) . . . . ?
N4 C14 C15 C16 -2.2(12) . . . . ?
C14 C15 C16 C17 1.5(14) . . . . ?
C15 C16 C17 C18 -0.4(15) . . . . ?
C14 N4 C18 C17 -0.5(12) . . . . ?
Cu1 N4 C18 C17 -175.6(7) 1_655 . . . ?
C16 C17 C18 N4 -0.2(15) . . . . ?
C25 P1 C19 C24 -7.5(7) . . . . ?
C31 P1 C19 C24 99.8(7) . . . . ?
Cu1 P1 C19 C24 -132.3(6) . . . . ?
C25 P1 C19 C20 173.4(6) . . . . ?
C31 P1 C19 C20 -79.4(6) . . . . ?
Cu1 P1 C19 C20 48.5(6) . . . . ?
C24 C19 C20 C21 0.5(11) . . . . ?
P1 C19 C20 C21 179.8(7) . . . . ?
C19 C20 C21 C22 -0.5(14) . . . . ?
C20 C21 C22 C23 0.7(15) . . . . ?
C21 C22 C23 C24 -0.9(15) . . . . ?
C20 C19 C24 C23 -0.8(11) . . . . ?
P1 C19 C24 C23 -180.0(6) . . . . ?
C22 C23 C24 C19 1.0(14) . . . . ?
C19 P1 C25 C30 90.0(7) . . . . ?
C31 P1 C25 C30 -16.6(8) . . . . ?
Cu1 P1 C25 C30 -145.4(6) . . . . ?
C19 P1 C25 C26 -87.5(7) . . . . ?
C31 P1 C25 C26 165.9(7) . . . . ?
Cu1 P1 C25 C26 37.1(8) . . . . ?
C30 C25 C26 C27 -1.7(14) . . . . ?
P1 C25 C26 C27 176.0(9) . . . . ?
C25 C26 C27 C28 1.4(18) . . . . ?
C26 C27 C28 C29 0.4(19) . . . . ?
C27 C28 C29 C30 -1.7(17) . . . . ?
C28 C29 C30 C25 1.3(15) . . . . ?
C26 C25 C30 C29 0.4(13) . . . . ?
P1 C25 C30 C29 -177.1(7) . . . . ?
C19 P1 C31 C36 152.7(6) . . . . ?
C25 P1 C31 C36 -99.7(6) . . . . ?
Cu1 P1 C31 C36 27.1(6) . . . . ?
C19 P1 C31 C32 -28.3(7) . . . . ?
C25 P1 C31 C32 79.3(6) . . . . ?
Cu1 P1 C31 C32 -153.9(5) . . . . ?
C36 C31 C32 C33 1.6(11) . . . . ?
P1 C31 C32 C33 -177.4(6) . . . . ?
C31 C32 C33 C34 0.1(12) . . . . ?
C32 C33 C34 C35 -1.0(13) . . . . ?
C33 C34 C35 C36 0.1(15) . . . . ?
C34 C35 C36 C31 1.6(14) . . . . ?
C32 C31 C36 C35 -2.5(11) . . . . ?
P1 C31 C36 C35 176.6(7) . . . . ?
C43 P2 C37 C38 -8.3(7) . . . . ?
C49 P2 C37 C38 98.4(7) . . . . ?
Cu2 P2 C37 C38 -134.6(6) . . . . ?
C43 P2 C37 C42 171.5(6) . . . . ?
C49 P2 C37 C42 -81.9(7) . . . . ?
Cu2 P2 C37 C42 45.2(7) . . . . ?
C42 C37 C38 C39 -1.3(11) . . . . ?
P2 C37 C38 C39 178.4(6) . . . . ?
C37 C38 C39 C40 1.4(12) . . . . ?
C38 C39 C40 C41 0.7(14) . . . . ?
C39 C40 C41 C42 -2.9(16) . . . . ?
C40 C41 C42 C37 3.1(15) . . . . ?
C38 C37 C42 C41 -0.9(13) . . . . ?
P2 C37 C42 C41 179.3(7) . . . . ?
C49 P2 C43 C44 162.5(6) . . . . ?
C37 P2 C43 C44 -90.6(7) . . . . ?
Cu2 P2 C43 C44 34.4(7) . . . . ?
C49 P2 C43 C48 -21.0(7) . . . . ?
C37 P2 C43 C48 86.0(6) . . . . ?
Cu2 P2 C43 C48 -149.1(5) . . . . ?
C48 C43 C44 C45 0.4(13) . . . . ?
P2 C43 C44 C45 177.2(8) . . . . ?
C43 C44 C45 C46 0.5(17) . . . . ?
C44 C45 C46 C47 -1.1(18) . . . . ?
C45 C46 C47 C48 0.9(16) . . . . ?
C46 C47 C48 C43 0.1(13) . . . . ?
C44 C43 C48 C47 -0.7(11) . . . . ?
P2 C43 C48 C47 -177.3(6) . . . . ?
C43 P2 C49 C50 83.3(7) . . . . ?
C37 P2 C49 C50 -24.1(7) . . . . ?
Cu2 P2 C49 C50 -149.2(6) . . . . ?
C43 P2 C49 C54 -91.3(6) . . . . ?
C37 P2 C49 C54 161.3(6) . . . . ?
Cu2 P2 C49 C54 36.2(7) . . . . ?
C54 C49 C50 C51 0.1(12) . . . . ?
P2 C49 C50 C51 -174.5(6) . . . . ?
C49 C50 C51 C52 -0.4(14) . . . . ?
C50 C51 C52 C53 0.6(15) . . . . ?
C51 C52 C53 C54 -0.5(16) . . . . ?
C52 C53 C54 C49 0.2(15) . . . . ?
C50 C49 C54 C53 -0.1(12) . . . . ?
P2 C49 C54 C53 174.9(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N Br2 0.86 2.67 3.402(7) 143.5 .
N3 H3N Br1 0.86 2.87 3.500(7) 131.8 1_655

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.139

#===END

data_complex5
_database_code_depnum_ccdc_archive 'CCDC 772984'
#TrackingRef '- cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cu I N4, C H2 Cl2'
_chemical_formula_sum            'C19 H20 Cl2 Cu I N4'
_chemical_formula_weight         565.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.2067(5)
_cell_length_b                   12.7371(10)
_cell_length_c                   12.8425(11)
_cell_angle_alpha                112.781(3)
_cell_angle_beta                 102.329(2)
_cell_angle_gamma                102.9761(19)
_cell_volume                     1136.65(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6872
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556
_exptl_absorpt_coefficient_mu    2.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6023
_exptl_absorpt_correction_T_max  0.7153
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8960
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3985
_reflns_number_gt                2747
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0337P)^2^+9.3098P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3985
_refine_ls_number_parameters     243
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
I1 I 0.75568(7) 0.34780(6) 0.46398(5) 0.0544(2) Uani 1 1 d . . .
Cu1 Cu 1.09579(14) 0.41874(11) 0.47907(9) 0.0558(3) Uani 1 1 d . . .
N1 N 1.1151(8) 0.3191(6) 0.3153(6) 0.0457(16) Uani 1 1 d . . .
N2 N 1.4502(9) 0.3046(6) 0.1716(6) 0.0521(18) Uani 1 1 d . . .
H2N H 1.5367 0.3634 0.2316 0.063 Uiso 1 1 calc R . .
N3 N 1.2294(8) 0.4034(6) 0.6235(6) 0.0459(16) Uani 1 1 d . . .
N4 N 1.6131(11) 0.3198(9) 0.7068(7) 0.076(3) Uani 1 1 d . . .
H4N H 1.6402 0.3091 0.6433 0.092 Uiso 1 1 calc R . .
C1 C 0.9722(11) 0.2312(8) 0.2254(8) 0.056(2) Uani 1 1 d . . .
H1 H 0.8644 0.2157 0.2389 0.067 Uiso 1 1 calc R . .
C2 C 0.9781(11) 0.1635(8) 0.1146(8) 0.056(2) Uani 1 1 d . . .
H2 H 0.8759 0.1033 0.0543 0.068 Uiso 1 1 calc R . .
C3 C 1.1363(11) 0.1850(7) 0.0930(7) 0.049(2) Uani 1 1 d . . .
H3 H 1.1414 0.1402 0.0176 0.059 Uiso 1 1 calc R . .
C4 C 1.2890(10) 0.2744(7) 0.1847(7) 0.0405(18) Uani 1 1 d . . .
C5 C 1.2683(10) 0.3394(7) 0.2941(7) 0.0433(19) Uani 1 1 d . . .
H5 H 1.3678 0.4008 0.3561 0.052 Uiso 1 1 calc R . .
C6 C 1.4833(13) 0.2428(8) 0.0617(9) 0.059(2) Uani 1 1 d . . .
H6A H 1.5957 0.2922 0.0661 0.071 Uiso 1 1 calc R . .
H6B H 1.3918 0.2376 -0.0038 0.071 Uiso 1 1 calc R . .
C7 C 1.4889(10) 0.1161(7) 0.0310(7) 0.0437(19) Uani 1 1 d . . .
C8 C 1.4801(10) 0.0421(8) -0.0832(7) 0.049(2) Uani 1 1 d . . .
H8 H 1.4653 0.0692 -0.1411 0.059 Uiso 1 1 calc R . .
C9 C 1.4931(10) -0.0719(7) -0.1134(7) 0.047(2) Uani 1 1 d . . .
H9 H 1.4895 -0.1193 -0.1906 0.056 Uiso 1 1 calc R . .
C10 C 1.1827(11) 0.4298(8) 0.7220(8) 0.058(2) Uani 1 1 d . . .
H10 H 1.0840 0.4539 0.7238 0.070 Uiso 1 1 calc R . .
C11 C 1.2743(12) 0.4228(9) 0.8199(8) 0.059(2) Uani 1 1 d . . .
H11 H 1.2378 0.4423 0.8867 0.070 Uiso 1 1 calc R . .
C12 C 1.4212(12) 0.3868(9) 0.8197(8) 0.058(2) Uani 1 1 d . . .
H12 H 1.4842 0.3816 0.8859 0.069 Uiso 1 1 calc R . .
C13 C 1.4732(11) 0.3583(8) 0.7182(7) 0.050(2) Uani 1 1 d . . .
C14 C 1.3715(10) 0.3690(7) 0.6230(7) 0.0451(19) Uani 1 1 d . . .
H14 H 1.4050 0.3511 0.5550 0.054 Uiso 1 1 calc R . .
C15 C 1.7188(14) 0.2959(10) 0.7941(10) 0.075(3) Uani 1 1 d . . .
H15A H 1.7747 0.2405 0.7538 0.090 Uiso 1 1 calc R . .
H15B H 1.6398 0.2547 0.8233 0.090 Uiso 1 1 calc R . .
C16 C 1.8621(12) 0.4046(9) 0.9013(8) 0.055(2) Uani 1 1 d . . .
C17 C 1.9529(13) 0.3874(10) 0.9934(9) 0.062(3) Uani 1 1 d . . .
H17 H 1.9206 0.3111 0.9901 0.075 Uiso 1 1 calc R . .
C18 C 2.0904(13) 0.4812(10) 1.0901(9) 0.063(3) Uani 1 1 d . . .
H18 H 2.1518 0.4671 1.1502 0.075 Uiso 1 1 calc R . .
C19 C 0.071(6) -0.068(5) 0.239(3) 0.28(3) Uani 0.50 1 d PD A 1
H19A H 0.0944 -0.1349 0.1830 0.333 Uiso 0.50 1 calc PR A 1
H19B H 0.0011 -0.0385 0.1937 0.333 Uiso 0.50 1 calc PR A 1
Cl1 Cl 0.262(4) 0.042(3) 0.329(3) 0.400(11) Uiso 0.50 1 d PD A 1
Cl2 Cl -0.046(6) -0.119(4) 0.311(5) 0.62(2) Uiso 0.50 1 d PD A 1
C19' C 0.101(9) 0.030(4) 0.375(4) 0.28(3) Uani 0.50 1 d PD B 2
H19C H 0.1766 0.0932 0.3652 0.333 Uiso 0.50 1 calc PR B 2
H19D H 0.0363 0.0663 0.4253 0.333 Uiso 0.50 1 calc PR B 2
Cl1' Cl 0.228(4) -0.022(3) 0.445(3) 0.400(11) Uiso 0.50 1 d PD B 2
Cl2' Cl -0.044(7) -0.072(6) 0.242(4) 0.62(2) Uiso 0.50 1 d PD B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0416(3) 0.0645(4) 0.0520(4) 0.0206(3) 0.0185(2) 0.0174(3)
Cu1 0.0483(6) 0.0723(8) 0.0429(6) 0.0199(6) 0.0162(5) 0.0246(6)
N1 0.038(4) 0.051(4) 0.042(4) 0.015(3) 0.009(3) 0.019(3)
N2 0.043(4) 0.046(4) 0.052(4) 0.008(3) 0.023(3) 0.006(3)
N3 0.039(4) 0.053(4) 0.041(4) 0.015(3) 0.018(3) 0.015(3)
N4 0.072(5) 0.119(8) 0.059(5) 0.043(5) 0.028(4) 0.062(6)
C1 0.039(5) 0.068(6) 0.052(5) 0.017(5) 0.017(4) 0.019(4)
C2 0.033(4) 0.054(5) 0.051(5) 0.005(4) 0.005(4) 0.004(4)
C3 0.054(5) 0.046(5) 0.039(5) 0.010(4) 0.012(4) 0.020(4)
C4 0.043(4) 0.038(4) 0.038(4) 0.012(3) 0.014(3) 0.018(3)
C5 0.035(4) 0.044(4) 0.041(4) 0.013(4) 0.008(3) 0.013(3)
C6 0.069(6) 0.049(5) 0.065(6) 0.020(5) 0.040(5) 0.024(5)
C7 0.036(4) 0.044(4) 0.043(5) 0.010(4) 0.019(3) 0.011(3)
C8 0.046(5) 0.054(5) 0.045(5) 0.019(4) 0.019(4) 0.013(4)
C9 0.043(4) 0.044(5) 0.040(5) 0.006(4) 0.016(4) 0.013(4)
C10 0.042(5) 0.068(6) 0.055(6) 0.017(5) 0.020(4) 0.020(4)
C11 0.053(5) 0.082(7) 0.039(5) 0.025(5) 0.019(4) 0.023(5)
C12 0.055(5) 0.077(7) 0.052(5) 0.039(5) 0.019(4) 0.022(5)
C13 0.051(5) 0.060(5) 0.045(5) 0.024(4) 0.018(4) 0.027(4)
C14 0.049(5) 0.051(5) 0.036(4) 0.015(4) 0.021(4) 0.021(4)
C15 0.076(7) 0.091(8) 0.074(7) 0.040(6) 0.025(6) 0.050(6)
C16 0.054(5) 0.071(6) 0.058(6) 0.036(5) 0.024(4) 0.036(5)
C17 0.066(6) 0.081(7) 0.067(7) 0.050(6) 0.026(5) 0.041(6)
C18 0.064(6) 0.091(8) 0.069(7) 0.053(6) 0.035(5) 0.049(6)
C19 0.41(8) 0.30(6) 0.10(2) 0.07(3) 0.04(3) 0.16(6)
C19' 0.41(8) 0.30(6) 0.10(2) 0.07(3) 0.04(3) 0.16(6)

_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 Cu1 2.6731(12) . ?
I1 Cu1 2.6778(14) 2_766 ?
Cu1 N3 2.047(7) . ?
Cu1 N1 2.055(7) . ?
Cu1 I1 2.6778(14) 2_766 ?
Cu1 Cu1 2.830(2) 2_766 ?
N1 C5 1.333(10) . ?
N1 C1 1.339(10) . ?
N2 C4 1.357(10) . ?
N2 C6 1.444(10) . ?
N2 H2N 0.8600 . ?
N3 C14 1.335(10) . ?
N3 C10 1.339(11) . ?
N4 C13 1.360(11) . ?
N4 C15 1.438(12) . ?
N4 H4N 0.8600 . ?
C1 C2 1.367(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.520(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C9 1.375(12) 2_855 ?
C7 C8 1.378(11) . ?
C8 C9 1.387(11) . ?
C8 H8 0.9300 . ?
C9 C7 1.375(12) 2_855 ?
C9 H9 0.9300 . ?
C10 C11 1.366(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.398(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.515(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C18 1.371(13) 2_967 ?
C16 C17 1.379(12) . ?
C17 C18 1.375(14) . ?
C17 H17 0.9300 . ?
C18 C16 1.371(13) 2_967 ?
C18 H18 0.9300 . ?
C19 Cl1 1.653(10) . ?
C19 Cl2 1.660(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19' Cl1' 1.646(10) . ?
C19' Cl2' 1.653(10) . ?
C19' H19C 0.9700 . ?
C19' H19D 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
Cu1 I1 Cu1 63.85(4) . 2_766 ?
N3 Cu1 N1 118.0(3) . . ?
N3 Cu1 I1 104.37(18) . . ?
N1 Cu1 I1 108.34(18) . . ?
N3 Cu1 I1 103.73(19) . 2_766 ?
N1 Cu1 I1 106.6(2) . 2_766 ?
I1 Cu1 I1 116.15(4) . 2_766 ?
N3 Cu1 Cu1 117.33(19) . 2_766 ?
N1 Cu1 Cu1 124.61(19) . 2_766 ?
I1 Cu1 Cu1 58.15(4) . 2_766 ?
I1 Cu1 Cu1 57.99(4) 2_766 2_766 ?
C5 N1 C1 117.6(7) . . ?
C5 N1 Cu1 121.8(5) . . ?
C1 N1 Cu1 120.6(5) . . ?
C4 N2 C6 123.2(7) . . ?
C4 N2 H2N 118.4 . . ?
C6 N2 H2N 118.4 . . ?
C14 N3 C10 117.6(7) . . ?
C14 N3 Cu1 119.9(5) . . ?
C10 N3 Cu1 122.4(6) . . ?
C13 N4 C15 124.4(8) . . ?
C13 N4 H4N 117.8 . . ?
C15 N4 H4N 117.8 . . ?
N1 C1 C2 122.8(8) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.5(8) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.6(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
N2 C4 C3 124.1(7) . . ?
N2 C4 C5 119.4(7) . . ?
C3 C4 C5 116.4(7) . . ?
N1 C5 C4 124.2(7) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
N2 C6 C7 116.6(8) . . ?
N2 C6 H6A 108.2 . . ?
C7 C6 H6A 108.2 . . ?
N2 C6 H6B 108.2 . . ?
C7 C6 H6B 108.2 . . ?
H6A C6 H6B 107.3 . . ?
C9 C7 C8 117.7(8) 2_855 . ?
C9 C7 C6 122.9(7) 2_855 . ?
C8 C7 C6 119.4(8) . . ?
C7 C8 C9 121.2(8) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C7 C9 C8 121.1(8) 2_855 . ?
C7 C9 H9 119.5 2_855 . ?
C8 C9 H9 119.5 . . ?
N3 C10 C11 122.7(8) . . ?
N3 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C12 120.0(8) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 118.7(8) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N4 C13 C12 124.0(8) . . ?
N4 C13 C14 119.1(8) . . ?
C12 C13 C14 116.9(8) . . ?
N3 C14 C13 124.1(7) . . ?
N3 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
N4 C15 C16 116.6(9) . . ?
N4 C15 H15A 108.1 . . ?
C16 C15 H15A 108.1 . . ?
N4 C15 H15B 108.1 . . ?
C16 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C18 C16 C17 118.2(9) 2_967 . ?
C18 C16 C15 123.3(9) 2_967 . ?
C17 C16 C15 118.4(9) . . ?
C18 C17 C16 121.1(10) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C16 C18 C17 120.7(9) 2_967 . ?
C16 C18 H18 119.7 2_967 . ?
C17 C18 H18 119.7 . . ?
Cl1 C19 Cl2 114.0(10) . . ?
Cl1 C19 H19A 108.8 . . ?
Cl2 C19 H19A 108.8 . . ?
Cl1 C19 H19B 108.8 . . ?
Cl2 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
Cl1' C19' Cl2' 115.6(10) . . ?
Cl1' C19' H19C 108.4 . . ?
Cl2' C19' H19C 108.4 . . ?
Cl1' C19' H19D 108.4 . . ?
Cl2' C19' H19D 108.4 . . ?
H19C C19' H19D 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 I1 Cu1 N3 113.5(2) 2_766 . . . ?
Cu1 I1 Cu1 N1 -119.9(2) 2_766 . . . ?
Cu1 I1 Cu1 I1 0.0 2_766 . . 2_766 ?
N3 Cu1 N1 C5 -65.5(7) . . . . ?
I1 Cu1 N1 C5 176.3(6) . . . . ?
I1 Cu1 N1 C5 50.6(6) 2_766 . . . ?
Cu1 Cu1 N1 C5 112.8(6) 2_766 . . . ?
N3 Cu1 N1 C1 114.9(7) . . . . ?
I1 Cu1 N1 C1 -3.3(7) . . . . ?
I1 Cu1 N1 C1 -129.0(6) 2_766 . . . ?
Cu1 Cu1 N1 C1 -66.7(7) 2_766 . . . ?
N1 Cu1 N3 C14 24.4(7) . . . . ?
I1 Cu1 N3 C14 144.7(6) . . . . ?
I1 Cu1 N3 C14 -93.2(6) 2_766 . . . ?
Cu1 Cu1 N3 C14 -154.0(5) 2_766 . . . ?
N1 Cu1 N3 C10 -157.4(6) . . . . ?
I1 Cu1 N3 C10 -37.1(7) . . . . ?
I1 Cu1 N3 C10 85.0(7) 2_766 . . . ?
Cu1 Cu1 N3 C10 24.2(7) 2_766 . . . ?
C5 N1 C1 C2 -0.3(14) . . . . ?
Cu1 N1 C1 C2 179.3(7) . . . . ?
N1 C1 C2 C3 0.1(15) . . . . ?
C1 C2 C3 C4 0.9(14) . . . . ?
C6 N2 C4 C3 -3.2(13) . . . . ?
C6 N2 C4 C5 -179.7(8) . . . . ?
C2 C3 C4 N2 -178.2(8) . . . . ?
C2 C3 C4 C5 -1.6(12) . . . . ?
C1 N1 C5 C4 -0.5(12) . . . . ?
Cu1 N1 C5 C4 179.9(6) . . . . ?
N2 C4 C5 N1 178.2(8) . . . . ?
C3 C4 C5 N1 1.5(12) . . . . ?
C4 N2 C6 C7 -72.8(11) . . . . ?
N2 C6 C7 C9 -16.0(12) . . . 2_855 ?
N2 C6 C7 C8 165.6(7) . . . . ?
C9 C7 C8 C9 -1.4(13) 2_855 . . . ?
C6 C7 C8 C9 177.0(8) . . . . ?
C7 C8 C9 C7 1.5(13) . . . 2_855 ?
C14 N3 C10 C11 0.0(13) . . . . ?
Cu1 N3 C10 C11 -178.2(7) . . . . ?
N3 C10 C11 C12 -0.3(15) . . . . ?
C10 C11 C12 C13 0.1(15) . . . . ?
C15 N4 C13 C12 4.2(16) . . . . ?
C15 N4 C13 C14 -174.9(9) . . . . ?
C11 C12 C13 N4 -178.8(10) . . . . ?
C11 C12 C13 C14 0.3(13) . . . . ?
C10 N3 C14 C13 0.4(13) . . . . ?
Cu1 N3 C14 C13 178.7(6) . . . . ?
N4 C13 C14 N3 178.5(9) . . . . ?
C12 C13 C14 N3 -0.6(13) . . . . ?
C13 N4 C15 C16 -80.9(13) . . . . ?
N4 C15 C16 C18 -9.1(14) . . . 2_967 ?
N4 C15 C16 C17 172.8(9) . . . . ?
C18 C16 C17 C18 -1.6(15) 2_967 . . . ?
C15 C16 C17 C18 176.6(9) . . . . ?
C16 C17 C18 C16 1.6(16) . . . 2_967 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N I1 0.86 3.24 3.802(8) 125.1 1_655
N4 H4N I1 0.86 2.84 3.668(9) 163.3 1_655

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.171

#===END

data_complex6
_database_code_depnum_ccdc_archive 'CCDC 772985'
#TrackingRef '- cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cu I N4'
_chemical_formula_sum            'C18 H18 Cu I N4'
_chemical_formula_weight         480.80

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'
Cu Cu 0.3201 1.2651 '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_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc '

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

_cell_length_a                   9.2955(19)
_cell_length_b                   21.656(4)
_cell_length_c                   9.4977(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.69(3)
_cell_angle_gamma                90.00
_cell_volume                     1840.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    11287
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      27.40

_exptl_crystal_description       prism
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_T_max  0.7067
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17877
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         27.42
_reflns_number_total             4189
_reflns_number_gt                2682
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0269P)^2^+4.9899P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4189
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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
Cu1 Cu -0.57673(8) 0.05549(4) 0.41759(8) 0.0643(2) Uani 1 1 d . . .
I1 I -0.71265(4) -0.044465(18) 0.49887(4) 0.05936(15) Uani 1 1 d . . .
N1 N -0.6581(5) 0.0677(2) 0.1943(5) 0.0541(11) Uani 1 1 d . . .
N2 N -0.5306(5) 0.0851(2) -0.1356(5) 0.0615(13) Uani 1 1 d . . .
H2N H -0.5704 0.0923 -0.2269 0.074 Uiso 1 1 calc R . .
N3 N 0.0076(5) 0.3354(2) 0.1228(6) 0.0601(12) Uani 1 1 d . . .
H3N H -0.0427 0.3676 0.0865 0.072 Uiso 1 1 calc R . .
N4 N 0.3347(5) 0.3686(2) 0.0002(5) 0.0520(11) Uani 1 1 d . . .
C1 C -0.5698(6) 0.0752(2) 0.1054(5) 0.0456(12) Uani 1 1 d . . .
H1 H -0.4673 0.0780 0.1472 0.055 Uiso 1 1 calc R . .
C2 C -0.6223(6) 0.0790(2) -0.0455(6) 0.0518(13) Uani 1 1 d . . .
C3 C -0.7781(7) 0.0749(3) -0.1041(7) 0.0700(18) Uani 1 1 d . . .
H3 H -0.8195 0.0763 -0.2048 0.084 Uiso 1 1 calc R . .
C4 C -0.8677(7) 0.0689(4) -0.0137(8) 0.082(2) Uani 1 1 d . . .
H4 H -0.9710 0.0674 -0.0517 0.098 Uiso 1 1 calc R . .
C5 C -0.8045(6) 0.0650(3) 0.1355(7) 0.0718(18) Uani 1 1 d . . .
H5 H -0.8668 0.0602 0.1966 0.086 Uiso 1 1 calc R . .
C6 C -0.3695(6) 0.0799(3) -0.0841(6) 0.0569(14) Uani 1 1 d . . .
H6A H -0.3307 0.0717 -0.1673 0.068 Uiso 1 1 calc R . .
H6B H -0.3450 0.0448 -0.0188 0.068 Uiso 1 1 calc R . .
C7 C -0.2918(5) 0.1362(2) -0.0053(5) 0.0435(11) Uani 1 1 d . . .
C8 C -0.1888(6) 0.1303(3) 0.1293(6) 0.0560(14) Uani 1 1 d . . .
H8 H -0.1712 0.0916 0.1733 0.067 Uiso 1 1 calc R . .
C9 C -0.1115(7) 0.1811(3) 0.1997(6) 0.0635(16) Uani 1 1 d . . .
H9 H -0.0432 0.1762 0.2908 0.076 Uiso 1 1 calc R . .
C10 C -0.1343(6) 0.2389(3) 0.1367(6) 0.0485(12) Uani 1 1 d . . .
C11 C -0.2381(6) 0.2451(2) 0.0017(6) 0.0515(13) Uani 1 1 d . . .
H11 H -0.2552 0.2837 -0.0423 0.062 Uiso 1 1 calc R . .
C12 C -0.3165(6) 0.1944(3) -0.0681(6) 0.0512(13) Uani 1 1 d . . .
H12 H -0.3865 0.1994 -0.1580 0.061 Uiso 1 1 calc R . .
C13 C -0.0530(7) 0.2951(3) 0.2150(7) 0.0684(17) Uani 1 1 d . . .
H13A H -0.1216 0.3187 0.2547 0.082 Uiso 1 1 calc R . .
H13B H 0.0281 0.2813 0.2965 0.082 Uiso 1 1 calc R . .
C14 C 0.2046(5) 0.3727(2) 0.0305(5) 0.0454(12) Uani 1 1 d . . .
H14 H 0.1526 0.4097 0.0104 0.055 Uiso 1 1 calc R . .
C15 C 0.1400(6) 0.3247(2) 0.0910(5) 0.0463(12) Uani 1 1 d . . .
C16 C 0.2184(7) 0.2693(3) 0.1169(7) 0.0641(16) Uani 1 1 d . . .
H16 H 0.1806 0.2358 0.1566 0.077 Uiso 1 1 calc R . .
C17 C 0.3524(7) 0.2649(3) 0.0831(8) 0.0720(18) Uani 1 1 d . . .
H17 H 0.4054 0.2279 0.0984 0.086 Uiso 1 1 calc R . .
C18 C 0.4085(7) 0.3152(3) 0.0265(7) 0.0686(17) Uani 1 1 d . . .
H18 H 0.5005 0.3119 0.0060 0.082 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0587(4) 0.0850(6) 0.0560(4) -0.0085(4) 0.0273(4) 0.0018(4)
I1 0.0496(2) 0.0604(2) 0.0724(3) 0.0063(2) 0.02384(18) -0.00300(18)
N1 0.053(3) 0.063(3) 0.050(2) 0.001(2) 0.021(2) 0.005(2)
N2 0.069(3) 0.077(3) 0.040(2) -0.001(2) 0.017(2) -0.027(3)
N3 0.048(3) 0.053(3) 0.086(3) 0.000(2) 0.028(3) -0.009(2)
N4 0.057(3) 0.054(3) 0.049(2) -0.001(2) 0.022(2) 0.000(2)
C1 0.045(3) 0.050(3) 0.042(3) 0.000(2) 0.011(2) -0.002(2)
C2 0.055(3) 0.047(3) 0.053(3) 0.006(2) 0.014(3) -0.012(3)
C3 0.055(4) 0.089(5) 0.057(3) 0.029(3) 0.002(3) -0.008(3)
C4 0.044(3) 0.116(6) 0.079(5) 0.030(4) 0.005(3) 0.006(4)
C5 0.042(3) 0.102(5) 0.075(4) 0.014(4) 0.022(3) 0.012(3)
C6 0.061(4) 0.060(4) 0.056(3) -0.005(3) 0.027(3) -0.010(3)
C7 0.044(3) 0.045(3) 0.049(3) -0.001(2) 0.024(2) -0.004(2)
C8 0.059(3) 0.052(3) 0.057(3) 0.014(3) 0.014(3) -0.004(3)
C9 0.065(4) 0.067(4) 0.054(3) 0.011(3) 0.008(3) -0.014(3)
C10 0.043(3) 0.059(3) 0.048(3) -0.005(2) 0.021(2) -0.012(2)
C11 0.053(3) 0.039(3) 0.067(3) 0.005(3) 0.022(3) 0.001(2)
C12 0.048(3) 0.054(3) 0.051(3) 0.002(3) 0.013(2) -0.003(2)
C13 0.071(4) 0.070(4) 0.073(4) -0.012(3) 0.035(3) -0.028(3)
C14 0.044(3) 0.045(3) 0.048(3) -0.002(2) 0.014(2) -0.002(2)
C15 0.042(3) 0.050(3) 0.046(3) -0.008(2) 0.011(2) -0.011(2)
C16 0.063(4) 0.050(3) 0.078(4) 0.000(3) 0.017(3) -0.007(3)
C17 0.062(4) 0.059(4) 0.094(5) 0.001(4) 0.020(4) 0.011(3)
C18 0.058(4) 0.075(5) 0.081(4) -0.003(4) 0.032(3) 0.005(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.067(5) . ?
Cu1 N4 2.085(5) 4_466 ?
Cu1 I1 2.6015(11) 3_456 ?
Cu1 I1 2.7213(10) . ?
Cu1 Cu1 3.009(2) 3_456 ?
I1 Cu1 2.6015(11) 3_456 ?
N1 C5 1.326(7) . ?
N1 C1 1.336(6) . ?
N2 C2 1.367(7) . ?
N2 C6 1.448(7) . ?
N2 H2N 0.8600 . ?
N3 C15 1.364(7) . ?
N3 C13 1.453(7) . ?
N3 H3N 0.8600 . ?
N4 C14 1.320(6) . ?
N4 C18 1.331(7) . ?
N4 Cu1 2.085(5) 4_665 ?
C1 C2 1.386(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.407(8) . ?
C3 C4 1.355(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.509(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.381(7) . ?
C7 C12 1.385(7) . ?
C8 C9 1.384(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(7) . ?
C10 C13 1.517(7) . ?
C11 C12 1.384(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.398(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(8) . ?
C16 C17 1.371(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N4 102.30(18) . 4_466 ?
N1 Cu1 I1 112.69(13) . 3_456 ?
N4 Cu1 I1 116.00(13) 4_466 3_456 ?
N1 Cu1 I1 108.90(14) . . ?
N4 Cu1 I1 105.06(13) 4_466 . ?
I1 Cu1 I1 111.20(3) 3_456 . ?
N1 Cu1 Cu1 128.80(14) . 3_456 ?
N4 Cu1 Cu1 127.89(13) 4_466 3_456 ?
I1 Cu1 Cu1 57.48(3) 3_456 3_456 ?
I1 Cu1 Cu1 53.72(3) . 3_456 ?
Cu1 I1 Cu1 68.80(3) 3_456 . ?
C5 N1 C1 118.4(5) . . ?
C5 N1 Cu1 118.4(4) . . ?
C1 N1 Cu1 123.1(4) . . ?
C2 N2 C6 123.0(5) . . ?
C2 N2 H2N 118.5 . . ?
C6 N2 H2N 118.5 . . ?
C15 N3 C13 123.5(5) . . ?
C15 N3 H3N 118.2 . . ?
C13 N3 H3N 118.2 . . ?
C14 N4 C18 118.3(5) . . ?
C14 N4 Cu1 120.5(4) . 4_665 ?
C18 N4 Cu1 121.3(4) . 4_665 ?
N1 C1 C2 123.7(5) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
N2 C2 C1 123.2(5) . . ?
N2 C2 C3 120.5(5) . . ?
C1 C2 C3 116.2(5) . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.2(6) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N2 C6 C7 114.7(5) . . ?
N2 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C12 118.4(5) . . ?
C8 C7 C6 120.2(5) . . ?
C12 C7 C6 121.3(5) . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 118.4(5) . . ?
C9 C10 C13 121.2(5) . . ?
C11 C10 C13 120.3(5) . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 120.7(5) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
N3 C13 C10 114.2(5) . . ?
N3 C13 H13A 108.7 . . ?
C10 C13 H13A 108.7 . . ?
N3 C13 H13B 108.7 . . ?
C10 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N4 C14 C15 124.1(5) . . ?
N4 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
N3 C15 C16 124.6(5) . . ?
N3 C15 C14 118.6(5) . . ?
C16 C15 C14 116.8(5) . . ?
C17 C16 C15 119.1(6) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 119.9(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
N4 C18 C17 121.9(6) . . ?
N4 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 I1 Cu1 124.76(14) . . . 3_456 ?
N4 Cu1 I1 Cu1 -126.25(13) 4_466 . . 3_456 ?
I1 Cu1 I1 Cu1 0.0 3_456 . . 3_456 ?
N4 Cu1 N1 C5 -64.4(5) 4_466 . . . ?
I1 Cu1 N1 C5 170.4(4) 3_456 . . . ?
I1 Cu1 N1 C5 46.5(5) . . . . ?
Cu1 Cu1 N1 C5 104.7(5) 3_456 . . . ?
N4 Cu1 N1 C1 119.1(4) 4_466 . . . ?
I1 Cu1 N1 C1 -6.2(5) 3_456 . . . ?
I1 Cu1 N1 C1 -130.1(4) . . . . ?
Cu1 Cu1 N1 C1 -71.9(5) 3_456 . . . ?
C5 N1 C1 C2 -1.3(8) . . . . ?
Cu1 N1 C1 C2 175.2(4) . . . . ?
C6 N2 C2 C1 8.4(9) . . . . ?
C6 N2 C2 C3 -170.1(6) . . . . ?
N1 C1 C2 N2 -178.3(5) . . . . ?
N1 C1 C2 C3 0.3(8) . . . . ?
N2 C2 C3 C4 180.0(6) . . . . ?
C1 C2 C3 C4 1.4(10) . . . . ?
C2 C3 C4 C5 -2.0(12) . . . . ?
C1 N1 C5 C4 0.7(10) . . . . ?
Cu1 N1 C5 C4 -176.0(6) . . . . ?
C3 C4 C5 N1 1.0(12) . . . . ?
C2 N2 C6 C7 -77.6(7) . . . . ?
N2 C6 C7 C8 129.9(5) . . . . ?
N2 C6 C7 C12 -52.9(7) . . . . ?
C12 C7 C8 C9 -0.4(8) . . . . ?
C6 C7 C8 C9 176.9(5) . . . . ?
C7 C8 C9 C10 -0.5(9) . . . . ?
C8 C9 C10 C11 0.8(9) . . . . ?
C8 C9 C10 C13 178.3(6) . . . . ?
C9 C10 C11 C12 -0.2(8) . . . . ?
C13 C10 C11 C12 -177.7(5) . . . . ?
C10 C11 C12 C7 -0.7(8) . . . . ?
C8 C7 C12 C11 1.0(8) . . . . ?
C6 C7 C12 C11 -176.3(5) . . . . ?
C15 N3 C13 C10 -81.6(7) . . . . ?
C9 C10 C13 N3 135.4(6) . . . . ?
C11 C10 C13 N3 -47.2(8) . . . . ?
C18 N4 C14 C15 1.1(8) . . . . ?
Cu1 N4 C14 C15 -177.6(4) 4_665 . . . ?
C13 N3 C15 C16 13.2(8) . . . . ?
C13 N3 C15 C14 -165.4(5) . . . . ?
N4 C14 C15 N3 177.4(5) . . . . ?
N4 C14 C15 C16 -1.4(8) . . . . ?
N3 C15 C16 C17 -178.4(6) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C15 C16 C17 C18 1.0(10) . . . . ?
C14 N4 C18 C17 0.3(9) . . . . ?
Cu1 N4 C18 C17 179.0(5) 4_665 . . . ?
C16 C17 C18 N4 -1.3(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N I1 0.86 2.91 3.730(5) 160.6 2_455

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.867
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.128

#===END

data_complex7
_database_code_depnum_ccdc_archive 'CCDC 772986'
#TrackingRef '- cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cu I N4'
_chemical_formula_sum            'C18 H18 Cu I N4'
_chemical_formula_weight         480.80

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'
Cu Cu 0.3201 1.2651 '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_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   8.6245(17)
_cell_length_b                   21.039(4)
_cell_length_c                   10.674(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.48(3)
_cell_angle_gamma                90.00
_cell_volume                     1776.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    15321
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.43

_exptl_crystal_description       prism
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    2.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5740
_exptl_absorpt_correction_T_max  0.6809
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17087
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         27.44
_reflns_number_total             4042
_reflns_number_gt                3682
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0270P)^2^+1.3303P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4042
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.62643(2) 0.534861(8) 0.375384(17) 0.04210(7) Uani 1 1 d . . .
Cu1 Cu 0.67863(4) 0.473588(14) 0.62083(4) 0.04666(9) Uani 1 1 d . . .
N1 N 0.7892(2) 0.38753(9) 0.5999(2) 0.0384(4) Uani 1 1 d . . .
N2 N 0.6702(3) 0.33202(9) 0.7254(2) 0.0408(4) Uani 1 1 d . . .
H2N H 0.6588 0.3672 0.7619 0.049 Uiso 1 1 calc R . .
N3 N 0.2904(3) 0.04924(10) 0.6054(2) 0.0452(5) Uani 1 1 d . . .
H3N H 0.3696 0.0271 0.6645 0.054 Uiso 1 1 calc R . .
N4 N 0.1403(3) 0.03033(9) 0.7377(2) 0.0396(4) Uani 1 1 d . . .
C1 C 0.8873(3) 0.38849(12) 0.5290(3) 0.0460(6) Uani 1 1 d . . .
H1 H 0.9045 0.4274 0.4953 0.055 Uiso 1 1 calc R . .
C2 C 0.9639(3) 0.33598(13) 0.5027(3) 0.0485(6) Uani 1 1 d . . .
H2 H 1.0318 0.3392 0.4537 0.058 Uiso 1 1 calc R . .
C3 C 0.9365(3) 0.27804(12) 0.5518(3) 0.0471(6) Uani 1 1 d . . .
H3 H 0.9850 0.2413 0.5351 0.056 Uiso 1 1 calc R . .
C4 C 0.8379(3) 0.27500(11) 0.6250(3) 0.0427(5) Uani 1 1 d . . .
H4 H 0.8189 0.2363 0.6584 0.051 Uiso 1 1 calc R . .
C5 C 0.7656(3) 0.33104(10) 0.6491(2) 0.0352(5) Uani 1 1 d . . .
C6 C 0.5877(3) 0.27524(12) 0.7466(2) 0.0451(6) Uani 1 1 d . . .
H6A H 0.5248 0.2864 0.8012 0.054 Uiso 1 1 calc R . .
H6B H 0.6739 0.2448 0.7985 0.054 Uiso 1 1 calc R . .
C7 C 0.4680(3) 0.24347(11) 0.6163(2) 0.0364(5) Uani 1 1 d . . .
C8 C 0.3789(3) 0.27885(11) 0.4991(3) 0.0404(5) Uani 1 1 d . . .
H8 H 0.3927 0.3227 0.5000 0.048 Uiso 1 1 calc R . .
C9 C 0.2703(3) 0.24901(12) 0.3819(3) 0.0445(6) Uani 1 1 d . . .
H9 H 0.2102 0.2728 0.3042 0.053 Uiso 1 1 calc R . .
C10 C 0.2504(3) 0.18325(12) 0.3795(3) 0.0424(5) Uani 1 1 d . . .
H10 H 0.1779 0.1633 0.3000 0.051 Uiso 1 1 calc R . .
C11 C 0.3376(3) 0.14747(11) 0.4945(2) 0.0371(5) Uani 1 1 d . . .
C12 C 0.4460(3) 0.17798(11) 0.6130(2) 0.0386(5) Uani 1 1 d . . .
H12 H 0.5046 0.1541 0.6910 0.046 Uiso 1 1 calc R . .
C13 C 0.3196(4) 0.07570(12) 0.4906(3) 0.0462(6) Uani 1 1 d . . .
H13A H 0.2262 0.0638 0.4065 0.055 Uiso 1 1 calc R . .
H13B H 0.4215 0.0570 0.4890 0.055 Uiso 1 1 calc R . .
C14 C 0.1454(3) 0.05761(10) 0.6244(2) 0.0384(5) Uani 1 1 d . . .
C15 C 0.0059(3) 0.09167(12) 0.5320(3) 0.0472(6) Uani 1 1 d . . .
H15 H 0.0106 0.1096 0.4540 0.057 Uiso 1 1 calc R . .
C16 C -0.1359(3) 0.09809(13) 0.5578(3) 0.0518(6) Uani 1 1 d . . .
H16 H -0.2285 0.1204 0.4974 0.062 Uiso 1 1 calc R . .
C17 C -0.1415(4) 0.07107(14) 0.6750(3) 0.0523(6) Uani 1 1 d . . .
H17 H -0.2363 0.0754 0.6953 0.063 Uiso 1 1 calc R . .
C18 C -0.0025(4) 0.03798(12) 0.7589(3) 0.0472(6) Uani 1 1 d . . .
H18 H -0.0068 0.0194 0.8365 0.057 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.04023(10) 0.04411(10) 0.04795(11) 0.00270(7) 0.02389(7) 0.00213(6)
Cu1 0.05329(19) 0.03775(16) 0.0583(2) -0.00968(14) 0.03211(16) -0.00615(13)
N1 0.0384(10) 0.0326(9) 0.0472(11) -0.0038(8) 0.0201(8) -0.0009(8)
N2 0.0461(11) 0.0361(10) 0.0413(10) -0.0067(8) 0.0186(9) -0.0086(8)
N3 0.0515(12) 0.0394(10) 0.0506(12) 0.0108(9) 0.0266(10) 0.0020(9)
N4 0.0483(11) 0.0319(9) 0.0415(11) 0.0024(8) 0.0211(9) 0.0015(8)
C1 0.0477(13) 0.0385(12) 0.0588(15) 0.0003(11) 0.0287(12) -0.0001(10)
C2 0.0449(14) 0.0529(15) 0.0526(15) -0.0035(12) 0.0245(12) 0.0083(11)
C3 0.0407(13) 0.0414(13) 0.0516(14) -0.0110(11) 0.0105(11) 0.0087(10)
C4 0.0388(12) 0.0329(11) 0.0483(14) -0.0020(10) 0.0087(10) 0.0006(9)
C5 0.0305(10) 0.0342(11) 0.0340(11) -0.0050(9) 0.0055(8) -0.0041(8)
C6 0.0515(14) 0.0444(13) 0.0371(12) 0.0028(10) 0.0153(10) -0.0106(11)
C7 0.0343(11) 0.0392(12) 0.0363(11) 0.0017(9) 0.0149(9) -0.0037(9)
C8 0.0404(12) 0.0327(11) 0.0464(13) 0.0025(10) 0.0155(10) -0.0005(9)
C9 0.0418(13) 0.0427(13) 0.0410(13) 0.0084(11) 0.0082(10) 0.0032(10)
C10 0.0428(13) 0.0428(12) 0.0382(12) -0.0020(10) 0.0127(10) -0.0060(10)
C11 0.0423(12) 0.0337(11) 0.0412(12) 0.0011(9) 0.0230(10) -0.0039(9)
C12 0.0408(12) 0.0379(11) 0.0372(12) 0.0069(10) 0.0156(9) -0.0008(9)
C13 0.0630(16) 0.0358(12) 0.0480(14) -0.0007(11) 0.0308(12) -0.0055(11)
C14 0.0504(13) 0.0243(10) 0.0406(12) -0.0023(9) 0.0183(10) -0.0070(9)
C15 0.0527(14) 0.0388(13) 0.0461(14) 0.0085(11) 0.0153(11) -0.0060(11)
C16 0.0460(14) 0.0448(14) 0.0550(16) 0.0067(12) 0.0101(12) 0.0003(11)
C17 0.0452(14) 0.0552(16) 0.0591(16) 0.0032(13) 0.0237(12) 0.0039(12)
C18 0.0526(15) 0.0474(14) 0.0469(14) 0.0044(11) 0.0253(12) 0.0036(11)

_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 Cu1 2.6533(6) 3_666 ?
I1 Cu1 2.7908(6) . ?
Cu1 N4 2.065(2) 2_656 ?
Cu1 N1 2.0994(19) . ?
Cu1 I1 2.6533(6) 3_666 ?
N1 C1 1.341(3) . ?
N1 C5 1.347(3) . ?
N2 C5 1.370(3) . ?
N2 C6 1.454(3) . ?
N2 H2N 0.8600 . ?
N3 C14 1.355(3) . ?
N3 C13 1.457(3) . ?
N3 H3N 0.8600 . ?
N4 C18 1.348(3) . ?
N4 C14 1.355(3) . ?
N4 Cu1 2.065(2) 2_646 ?
C1 C2 1.373(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(3) . ?
C4 H4 0.9300 . ?
C6 C7 1.518(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.389(3) . ?
C7 C8 1.394(3) . ?
C8 C9 1.380(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.393(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(3) . ?
C11 C13 1.517(3) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.410(4) . ?
C15 C16 1.362(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 75.22(3) 3_666 . ?
N4 Cu1 N1 109.45(8) 2_656 . ?
N4 Cu1 I1 119.53(6) 2_656 3_666 ?
N1 Cu1 I1 116.05(6) . 3_666 ?
N4 Cu1 I1 102.23(6) 2_656 . ?
N1 Cu1 I1 102.05(6) . . ?
I1 Cu1 I1 104.78(3) 3_666 . ?
C1 N1 C5 117.4(2) . . ?
C1 N1 Cu1 117.54(16) . . ?
C5 N1 Cu1 125.01(16) . . ?
C5 N2 C6 121.8(2) . . ?
C5 N2 H2N 119.1 . . ?
C6 N2 H2N 119.1 . . ?
C14 N3 C13 123.7(2) . . ?
C14 N3 H3N 118.1 . . ?
C13 N3 H3N 118.1 . . ?
C18 N4 C14 117.2(2) . . ?
C18 N4 Cu1 114.91(17) . 2_646 ?
C14 N4 Cu1 127.85(17) . 2_646 ?
N1 C1 C2 124.5(2) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C1 C2 C3 117.5(2) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 N2 116.0(2) . . ?
N1 C5 C4 121.4(2) . . ?
N2 C5 C4 122.5(2) . . ?
N2 C6 C7 114.6(2) . . ?
N2 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C12 C7 C8 119.1(2) . . ?
C12 C7 C6 119.7(2) . . ?
C8 C7 C6 121.2(2) . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.1(2) . . ?
C10 C11 C13 120.3(2) . . ?
C12 C11 C13 120.5(2) . . ?
C7 C12 C11 121.0(2) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N3 C13 C11 114.0(2) . . ?
N3 C13 H13A 108.7 . . ?
C11 C13 H13A 108.7 . . ?
N3 C13 H13B 108.7 . . ?
C11 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N4 C14 N3 116.0(2) . . ?
N4 C14 C15 121.1(2) . . ?
N3 C14 C15 122.9(2) . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 117.5(3) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
N4 C18 C17 124.9(3) . . ?
N4 C18 H18 117.6 . . ?
C17 C18 H18 117.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 I1 Cu1 N4 -125.37(6) 3_666 . . 2_656 ?
Cu1 I1 Cu1 N1 121.38(6) 3_666 . . . ?
Cu1 I1 Cu1 I1 0.0 3_666 . . 3_666 ?
N4 Cu1 N1 C1 -75.3(2) 2_656 . . . ?
I1 Cu1 N1 C1 145.76(17) 3_666 . . . ?
I1 Cu1 N1 C1 32.51(19) . . . . ?
N4 Cu1 N1 C5 106.67(18) 2_656 . . . ?
I1 Cu1 N1 C5 -32.3(2) 3_666 . . . ?
I1 Cu1 N1 C5 -145.56(17) . . . . ?
C5 N1 C1 C2 0.4(4) . . . . ?
Cu1 N1 C1 C2 -177.9(2) . . . . ?
N1 C1 C2 C3 0.7(4) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C1 N1 C5 N2 177.6(2) . . . . ?
Cu1 N1 C5 N2 -4.3(3) . . . . ?
C1 N1 C5 C4 -1.2(3) . . . . ?
Cu1 N1 C5 C4 176.87(16) . . . . ?
C6 N2 C5 N1 159.2(2) . . . . ?
C6 N2 C5 C4 -22.0(3) . . . . ?
C3 C4 C5 N1 1.0(3) . . . . ?
C3 C4 C5 N2 -177.7(2) . . . . ?
C5 N2 C6 C7 -57.0(3) . . . . ?
N2 C6 C7 C12 148.8(2) . . . . ?
N2 C6 C7 C8 -31.3(4) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
C6 C7 C8 C9 -179.7(2) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C9 C10 C11 C13 -178.3(2) . . . . ?
C8 C7 C12 C11 0.4(4) . . . . ?
C6 C7 C12 C11 -179.7(2) . . . . ?
C10 C11 C12 C7 -0.4(4) . . . . ?
C13 C11 C12 C7 177.7(2) . . . . ?
C14 N3 C13 C11 69.3(3) . . . . ?
C10 C11 C13 N3 -132.8(3) . . . . ?
C12 C11 C13 N3 49.0(3) . . . . ?
C18 N4 C14 N3 180.0(2) . . . . ?
Cu1 N4 C14 N3 -3.6(3) 2_646 . . . ?
C18 N4 C14 C15 -0.9(3) . . . . ?
Cu1 N4 C14 C15 175.50(17) 2_646 . . . ?
C13 N3 C14 N4 -179.2(2) . . . . ?
C13 N3 C14 C15 1.7(4) . . . . ?
N4 C14 C15 C16 0.9(4) . . . . ?
N3 C14 C15 C16 179.9(2) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C14 N4 C18 C17 0.0(4) . . . . ?
Cu1 N4 C18 C17 -176.9(2) 2_646 . . . ?
C16 C17 C18 N4 0.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N I1 0.86 3.09 3.654(2) 124.9 3_666
N3 H3N I1 0.86 2.77 3.631(3) 173.9 4_566

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.068

#===END

data_complex8
_database_code_depnum_ccdc_archive 'CCDC 772987'
#TrackingRef '- cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cu2 I2 N4'
_chemical_formula_sum            'C18 H18 Cu2 I2 N4'
_chemical_formula_weight         671.24

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'
Cu Cu 0.3201 1.2651 '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_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   8.2047(16)
_cell_length_b                   29.110(6)
_cell_length_c                   16.703(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.60(3)
_cell_angle_gamma                90.00
_cell_volume                     3970.3(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    11679
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.45

_exptl_crystal_description       prism
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    5.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3529
_exptl_absorpt_correction_T_max  0.4192
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19475
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.47
_reflns_number_total             4553
_reflns_number_gt                2953
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0615P)^2^+40.9854P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4553
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1749
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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
Cu1 Cu 0.50089(15) 0.40894(4) 0.15785(8) 0.0488(3) Uani 1 1 d . . .
Cu2 Cu 0.38287(15) 0.32586(4) 0.17648(9) 0.0545(4) Uani 1 1 d . . .
I1 I 0.69511(7) 0.33755(2) 0.16358(4) 0.0444(2) Uani 1 1 d . . .
I2 I 0.19875(8) 0.39559(2) 0.11110(5) 0.0531(2) Uani 1 1 d . . .
N1 N 0.6212(9) 0.4691(3) 0.1523(5) 0.0441(18) Uani 1 1 d . . .
N2 N 0.3869(10) 0.5062(3) 0.1028(6) 0.053(2) Uani 1 1 d . . .
H2N H 0.3337 0.4838 0.1217 0.064 Uiso 1 1 calc R . .
N3 N -0.0186(10) 0.7353(2) 0.0823(5) 0.050(2) Uani 1 1 d . . .
H3N H 0.0333 0.7601 0.0964 0.060 Uiso 1 1 calc R . .
N4 N -0.2342(9) 0.7670(3) 0.1402(5) 0.0436(17) Uani 1 1 d . . .
C1 C 0.7848(12) 0.4687(3) 0.1691(6) 0.049(2) Uani 1 1 d . . .
H1 H 0.8330 0.4423 0.1924 0.059 Uiso 1 1 calc R . .
C2 C 0.8829(13) 0.5040(4) 0.1545(7) 0.056(3) Uani 1 1 d . . .
H2 H 0.9953 0.5022 0.1683 0.067 Uiso 1 1 calc R . .
C3 C 0.8120(15) 0.5436(4) 0.1178(6) 0.059(3) Uani 1 1 d . . .
H3 H 0.8773 0.5681 0.1052 0.071 Uiso 1 1 calc R . .
C4 C 0.6463(13) 0.5454(3) 0.1012(6) 0.051(2) Uani 1 1 d . . .
H4 H 0.5967 0.5716 0.0782 0.061 Uiso 1 1 calc R . .
C5 C 0.5501(11) 0.5069(3) 0.1192(6) 0.043(2) Uani 1 1 d . . .
C6 C 0.2938(12) 0.5409(3) 0.0547(6) 0.049(2) Uani 1 1 d . . .
H6A H 0.1943 0.5268 0.0300 0.059 Uiso 1 1 calc R . .
H6B H 0.3578 0.5504 0.0118 0.059 Uiso 1 1 calc R . .
C7 C 0.2471(10) 0.5833(3) 0.0995(5) 0.0370(18) Uani 1 1 d . . .
C8 C 0.2673(13) 0.5860(4) 0.1824(6) 0.053(2) Uani 1 1 d . . .
H8 H 0.3117 0.5615 0.2128 0.063 Uiso 1 1 calc R . .
C9 C 0.2204(14) 0.6259(4) 0.2201(6) 0.057(3) Uani 1 1 d . . .
H9 H 0.2348 0.6279 0.2759 0.069 Uiso 1 1 calc R . .
C10 C 0.1529(13) 0.6623(3) 0.1758(6) 0.051(2) Uani 1 1 d . . .
H10 H 0.1205 0.6886 0.2019 0.061 Uiso 1 1 calc R . .
C11 C 0.1332(10) 0.6599(3) 0.0928(5) 0.0365(18) Uani 1 1 d . . .
C12 C 0.1791(10) 0.6205(3) 0.0557(5) 0.0355(18) Uani 1 1 d . . .
H12 H 0.1643 0.6186 -0.0001 0.043 Uiso 1 1 calc R . .
C13 C 0.0679(13) 0.7003(3) 0.0405(6) 0.048(2) Uani 1 1 d . . .
H13A H 0.1593 0.7147 0.0175 0.058 Uiso 1 1 calc R . .
H13B H -0.0056 0.6884 -0.0037 0.058 Uiso 1 1 calc R . .
C14 C -0.1739(10) 0.7313(3) 0.1002(5) 0.0338(17) Uani 1 1 d . . .
C15 C -0.2735(11) 0.6929(3) 0.0794(7) 0.049(2) Uani 1 1 d . . .
H15 H -0.2317 0.6685 0.0517 0.058 Uiso 1 1 calc R . .
C16 C -0.4293(13) 0.6911(4) 0.0992(7) 0.058(3) Uani 1 1 d . . .
H16 H -0.4943 0.6655 0.0858 0.070 Uiso 1 1 calc R . .
C17 C -0.4902(14) 0.7272(4) 0.1392(7) 0.058(3) Uani 1 1 d . . .
H17 H -0.5967 0.7267 0.1538 0.069 Uiso 1 1 calc R . .
C18 C -0.3896(12) 0.7645(3) 0.1573(6) 0.051(2) Uani 1 1 d . . .
H18 H -0.4327 0.7894 0.1830 0.061 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0492(7) 0.0322(6) 0.0643(8) 0.0041(5) 0.0021(6) 0.0003(5)
Cu2 0.0458(7) 0.0341(6) 0.0843(10) -0.0036(6) 0.0097(6) -0.0016(5)
I1 0.0392(3) 0.0379(3) 0.0569(4) 0.0033(3) 0.0090(3) 0.0036(2)
I2 0.0467(4) 0.0355(3) 0.0740(5) 0.0028(3) -0.0092(3) 0.0017(3)
N1 0.044(4) 0.037(4) 0.050(5) 0.001(3) -0.001(3) -0.007(3)
N2 0.049(5) 0.024(4) 0.084(6) 0.008(4) -0.003(4) 0.005(3)
N3 0.052(5) 0.019(3) 0.082(6) -0.009(4) 0.016(4) 0.001(3)
N4 0.040(4) 0.034(4) 0.057(5) 0.002(3) 0.003(3) 0.000(3)
C1 0.049(5) 0.045(5) 0.051(6) 0.003(4) -0.003(4) -0.001(4)
C2 0.049(6) 0.060(6) 0.058(6) 0.000(5) -0.001(5) -0.007(5)
C3 0.072(7) 0.057(6) 0.053(6) -0.004(5) 0.019(5) -0.025(6)
C4 0.055(6) 0.041(5) 0.057(6) 0.011(4) 0.008(5) -0.007(4)
C5 0.050(5) 0.028(4) 0.048(5) -0.003(4) -0.005(4) 0.005(4)
C6 0.055(6) 0.037(5) 0.055(6) -0.003(4) 0.001(5) 0.008(4)
C7 0.038(4) 0.034(4) 0.038(5) -0.002(4) 0.000(4) 0.001(4)
C8 0.063(6) 0.044(5) 0.050(6) 0.006(4) 0.000(5) 0.010(5)
C9 0.068(7) 0.060(6) 0.043(6) 0.001(5) 0.002(5) 0.005(6)
C10 0.062(6) 0.042(5) 0.049(6) -0.005(4) 0.011(5) 0.001(5)
C11 0.036(4) 0.029(4) 0.046(5) -0.002(3) 0.011(4) 0.002(3)
C12 0.043(4) 0.025(4) 0.039(5) -0.001(3) 0.003(4) 0.003(3)
C13 0.058(6) 0.033(5) 0.056(6) 0.009(4) 0.015(5) 0.015(4)
C14 0.031(4) 0.028(4) 0.045(5) 0.007(3) 0.014(3) 0.009(3)
C15 0.040(5) 0.034(5) 0.071(7) 0.001(4) -0.001(4) 0.001(4)
C16 0.056(6) 0.040(5) 0.075(8) 0.000(5) -0.012(5) -0.005(5)
C17 0.054(6) 0.049(6) 0.073(7) -0.005(5) 0.017(5) -0.005(5)
C18 0.054(6) 0.041(5) 0.058(6) 0.001(4) 0.007(5) -0.004(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.017(7) . ?
Cu1 I2 2.5551(15) . ?
Cu1 I1 2.6148(13) . ?
Cu1 Cu2 2.6348(17) . ?
Cu2 N4 2.027(8) 3_545 ?
Cu2 I1 2.6140(14) . ?
Cu2 I2 2.6968(15) . ?
Cu2 I1 2.8278(17) 2_655 ?
Cu2 Cu2 2.967(3) 2_655 ?
I1 Cu2 2.8278(17) 2_655 ?
N1 C5 1.340(11) . ?
N1 C1 1.345(12) . ?
N2 C5 1.341(12) . ?
N2 C6 1.459(12) . ?
N2 H2N 0.8600 . ?
N3 C14 1.342(11) . ?
N3 C13 1.458(11) . ?
N3 H3N 0.8600 . ?
N4 C18 1.336(12) . ?
N4 C14 1.356(11) . ?
N4 Cu2 2.027(8) 3_455 ?
C1 C2 1.342(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.404(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.420(13) . ?
C4 H4 0.9300 . ?
C6 C7 1.513(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.380(13) . ?
C7 C12 1.392(12) . ?
C8 C9 1.392(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(11) . ?
C11 C13 1.530(12) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.409(12) . ?
C15 C16 1.353(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(14) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 I2 125.6(2) . . ?
N1 Cu1 I1 113.1(2) . . ?
I2 Cu1 I1 117.38(5) . . ?
N1 Cu1 Cu2 171.7(2) . . ?
I2 Cu1 Cu2 62.59(4) . . ?
I1 Cu1 Cu2 59.73(4) . . ?
N4 Cu2 I1 121.7(2) 3_545 . ?
N4 Cu2 Cu1 155.4(2) 3_545 . ?
I1 Cu2 Cu1 59.76(4) . . ?
N4 Cu2 I2 106.5(2) 3_545 . ?
I1 Cu2 I2 112.54(5) . . ?
Cu1 Cu2 I2 57.26(4) . . ?
N4 Cu2 I1 103.9(2) 3_545 2_655 ?
I1 Cu2 I1 112.09(6) . 2_655 ?
Cu1 Cu2 I1 96.93(5) . 2_655 ?
I2 Cu2 I1 97.04(5) . 2_655 ?
N4 Cu2 Cu2 119.8(2) 3_545 2_655 ?
I1 Cu2 Cu2 60.49(5) . 2_655 ?
Cu1 Cu2 Cu2 83.22(5) . 2_655 ?
I2 Cu2 Cu2 128.84(4) . 2_655 ?
I1 Cu2 Cu2 53.56(5) 2_655 2_655 ?
Cu2 I1 Cu1 60.52(4) . . ?
Cu2 I1 Cu2 65.95(6) . 2_655 ?
Cu1 I1 Cu2 86.39(4) . 2_655 ?
Cu1 I2 Cu2 60.15(4) . . ?
C5 N1 C1 118.7(8) . . ?
C5 N1 Cu1 122.5(6) . . ?
C1 N1 Cu1 117.7(6) . . ?
C5 N2 C6 124.0(8) . . ?
C5 N2 H2N 118.0 . . ?
C6 N2 H2N 118.0 . . ?
C14 N3 C13 124.3(8) . . ?
C14 N3 H3N 117.9 . . ?
C13 N3 H3N 117.9 . . ?
C18 N4 C14 117.7(8) . . ?
C18 N4 Cu2 114.7(6) . 3_455 ?
C14 N4 Cu2 127.6(6) . 3_455 ?
C2 C1 N1 124.0(10) . . ?
C2 C1 H1 118.0 . . ?
N1 C1 H1 118.0 . . ?
C1 C2 C3 118.5(10) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.0(9) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.3(9) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 N2 117.2(8) . . ?
N1 C5 C4 120.5(9) . . ?
N2 C5 C4 122.3(8) . . ?
N2 C6 C7 116.0(8) . . ?
N2 C6 H6A 108.3 . . ?
C7 C6 H6A 108.3 . . ?
N2 C6 H6B 108.3 . . ?
C7 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C8 C7 C12 119.0(8) . . ?
C8 C7 C6 122.1(8) . . ?
C12 C7 C6 118.9(8) . . ?
C7 C8 C9 119.3(9) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.9(10) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.1(9) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 118.9(8) . . ?
C12 C11 C13 118.7(8) . . ?
C10 C11 C13 122.3(8) . . ?
C11 C12 C7 121.7(8) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
N3 C13 C11 115.0(8) . . ?
N3 C13 H13A 108.5 . . ?
C11 C13 H13A 108.5 . . ?
N3 C13 H13B 108.5 . . ?
C11 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N3 C14 N4 116.3(7) . . ?
N3 C14 C15 123.7(7) . . ?
N4 C14 C15 120.0(7) . . ?
C16 C15 C14 120.6(9) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.3(10) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 118.3(10) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
N4 C18 C17 124.1(10) . . ?
N4 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?

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
I2 Cu1 Cu2 N4 53.8(5) . . . 3_545 ?
I1 Cu1 Cu2 N4 -100.7(5) . . . 3_545 ?
I2 Cu1 Cu2 I1 154.50(6) . . . . ?
I1 Cu1 Cu2 I2 -154.50(6) . . . . ?
I2 Cu1 Cu2 I1 -93.93(5) . . . 2_655 ?
I1 Cu1 Cu2 I1 111.57(5) . . . 2_655 ?
I2 Cu1 Cu2 Cu2 -145.83(7) . . . 2_655 ?
I1 Cu1 Cu2 Cu2 59.67(5) . . . 2_655 ?
N4 Cu2 I1 Cu1 151.3(3) 3_545 . . . ?
I2 Cu2 I1 Cu1 23.09(5) . . . . ?
I1 Cu2 I1 Cu1 -85.08(5) 2_655 . . . ?
Cu2 Cu2 I1 Cu1 -99.96(4) 2_655 . . . ?
N4 Cu2 I1 Cu2 -108.8(3) 3_545 . . 2_655 ?
Cu1 Cu2 I1 Cu2 99.96(4) . . . 2_655 ?
I2 Cu2 I1 Cu2 123.05(5) . . . 2_655 ?
I1 Cu2 I1 Cu2 14.89(6) 2_655 . . 2_655 ?
N1 Cu1 I1 Cu2 175.4(3) . . . . ?
I2 Cu1 I1 Cu2 -25.50(6) . . . . ?
N1 Cu1 I1 Cu2 111.0(3) . . . 2_655 ?
I2 Cu1 I1 Cu2 -89.82(6) . . . 2_655 ?
Cu2 Cu1 I1 Cu2 -64.32(6) . . . 2_655 ?
N1 Cu1 I2 Cu2 -179.0(3) . . . . ?
I1 Cu1 I2 Cu2 24.76(5) . . . . ?
N4 Cu2 I2 Cu1 -159.5(2) 3_545 . . . ?
I1 Cu2 I2 Cu1 -23.75(5) . . . . ?
I1 Cu2 I2 Cu1 93.74(6) 2_655 . . . ?
Cu2 Cu2 I2 Cu1 45.73(8) 2_655 . . . ?
I2 Cu1 N1 C5 -3.2(9) . . . . ?
I1 Cu1 N1 C5 153.9(7) . . . . ?
I2 Cu1 N1 C1 -171.0(6) . . . . ?
I1 Cu1 N1 C1 -13.9(8) . . . . ?
C5 N1 C1 C2 -0.3(15) . . . . ?
Cu1 N1 C1 C2 167.9(9) . . . . ?
N1 C1 C2 C3 -1.4(17) . . . . ?
C1 C2 C3 C4 2.3(16) . . . . ?
C2 C3 C4 C5 -1.7(15) . . . . ?
C1 N1 C5 N2 179.7(9) . . . . ?
Cu1 N1 C5 N2 12.0(12) . . . . ?
C1 N1 C5 C4 1.1(14) . . . . ?
Cu1 N1 C5 C4 -166.6(7) . . . . ?
C6 N2 C5 N1 -169.1(9) . . . . ?
C6 N2 C5 C4 9.5(15) . . . . ?
C3 C4 C5 N1 0.0(15) . . . . ?
C3 C4 C5 N2 -178.6(10) . . . . ?
C5 N2 C6 C7 -85.1(12) . . . . ?
N2 C6 C7 C8 -10.1(14) . . . . ?
N2 C6 C7 C12 171.0(8) . . . . ?
C12 C7 C8 C9 -0.5(15) . . . . ?
C6 C7 C8 C9 -179.4(10) . . . . ?
C7 C8 C9 C10 0.6(17) . . . . ?
C8 C9 C10 C11 -1.0(17) . . . . ?
C9 C10 C11 C12 1.2(14) . . . . ?
C9 C10 C11 C13 -176.5(10) . . . . ?
C10 C11 C12 C7 -1.0(13) . . . . ?
C13 C11 C12 C7 176.7(8) . . . . ?
C8 C7 C12 C11 0.7(13) . . . . ?
C6 C7 C12 C11 179.6(8) . . . . ?
C14 N3 C13 C11 -78.8(12) . . . . ?
C12 C11 C13 N3 164.0(8) . . . . ?
C10 C11 C13 N3 -18.3(13) . . . . ?
C13 N3 C14 N4 179.2(9) . . . . ?
C13 N3 C14 C15 -1.1(15) . . . . ?
C18 N4 C14 N3 178.5(9) . . . . ?
Cu2 N4 C14 N3 -0.1(12) 3_455 . . . ?
C18 N4 C14 C15 -1.2(13) . . . . ?
Cu2 N4 C14 C15 -179.8(7) 3_455 . . . ?
N3 C14 C15 C16 -179.9(10) . . . . ?
N4 C14 C15 C16 -0.2(15) . . . . ?
C14 C15 C16 C17 0.6(16) . . . . ?
C15 C16 C17 C18 0.4(17) . . . . ?
C14 N4 C18 C17 2.3(15) . . . . ?
Cu2 N4 C18 C17 -178.9(9) 3_455 . . . ?
C16 C17 C18 N4 -1.9(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N I2 0.86 2.80 3.578(8) 152.0 .
N3 H3N I1 0.86 2.79 3.648(8) 172.3 3_455

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.237