# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       newmanp1@cardiff.ac.uk
_publ_contact_author_name        'Newman, Paul'
loop_
_publ_author_name
'Paul Newman'
'Kingsley Cavell'

data_kjc1213
_database_code_depnum_ccdc_archive 'CCDC 879396'
#TrackingRef '- Structure 2c.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H46 Cu I N2 P2, C7 H8'
_chemical_formula_sum            'C54 H54 Cu I N2 P2'
_chemical_formula_weight         983.37

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.5163(5)
_cell_length_b                   12.2376(6)
_cell_length_c                   18.5565(6)
_cell_angle_alpha                99.611(3)
_cell_angle_beta                 94.095(2)
_cell_angle_gamma                101.605(2)
_cell_volume                     2292.79(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7699
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      23.21

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_T_max  0.7870
_exptl_absorpt_process_details   Denzo/Scalepack

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'CCD scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10672
_diffrn_reflns_av_R_equivalents  0.0001
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         23.21
_reflns_number_total             10672
_reflns_number_gt                7699
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_solution    SHELXs-97
_computing_structure_refinement  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^ > 2\s(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^)+(0.0452P)^2^+24.2490P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.26(5)
_refine_ls_number_reflns         10672
_refine_ls_number_parameters     830
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1441
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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
C1 C 0.557(3) 0.402(2) 0.1855(15) 0.023(7) Uani 1 1 d . . .
C2 C 0.634(3) 0.213(3) 0.1803(16) 0.038(8) Uani 1 1 d . . .
C3 C 0.7169(18) 0.2454(17) 0.2560(9) 0.041(5) Uani 1 1 d . . .
H3A H 0.6629 0.2633 0.2961 0.050 Uiso 1 1 calc R . .
H3B H 0.7589 0.1830 0.2657 0.050 Uiso 1 1 calc R . .
C4 C 0.820(3) 0.351(2) 0.2489(14) 0.041(7) Uani 1 1 d . . .
H4A H 0.8138 0.4170 0.2864 0.049 Uiso 1 1 calc R . .
H4B H 0.9089 0.3367 0.2549 0.049 Uiso 1 1 calc R . .
C5 C 0.787(2) 0.372(2) 0.1710(11) 0.039(6) Uani 1 1 d . . .
H5 H 0.8654 0.4095 0.1501 0.046 Uiso 1 1 calc R . .
C6 C 0.7279(17) 0.2537(17) 0.1281(11) 0.041(5) Uani 1 1 d . . .
C7 C 0.575(3) 0.089(2) 0.1658(13) 0.057(8) Uani 1 1 d . . .
H7A H 0.5107 0.0727 0.2002 0.085 Uiso 1 1 calc R . .
H7B H 0.6441 0.0472 0.1722 0.085 Uiso 1 1 calc R . .
H7C H 0.5325 0.0660 0.1153 0.085 Uiso 1 1 calc R . .
C8 C 0.8342(17) 0.1843(16) 0.1161(10) 0.042(5) Uani 1 1 d . . .
H8A H 0.8914 0.2147 0.0814 0.063 Uiso 1 1 calc R . .
H8B H 0.7930 0.1047 0.0962 0.063 Uiso 1 1 calc R . .
H8C H 0.8859 0.1894 0.1631 0.063 Uiso 1 1 calc R . .
C9 C 0.667(3) 0.260(3) 0.0520(15) 0.047(8) Uani 1 1 d . . .
H9A H 0.7362 0.2864 0.0223 0.071 Uiso 1 1 calc R . .
H9B H 0.6086 0.3136 0.0572 0.071 Uiso 1 1 calc R . .
H9C H 0.6171 0.1849 0.0279 0.071 Uiso 1 1 calc R . .
C10 C 0.3797(8) 0.2313(6) 0.1740(4) 0.035(7) Uani 1 1 d . . .
H10A H 0.3616 0.1683 0.1310 0.042 Uiso 1 1 calc R . .
H10B H 0.3332 0.2901 0.1625 0.042 Uiso 1 1 calc R . .
C11 C 0.3272(8) 0.1860(6) 0.2420(4) 0.033(9) Uani 1 1 d R . .
C12 C 0.3216(8) 0.2552(6) 0.3086(4) 0.030(9) Uani 1 1 d R . .
C13 C 0.2548(8) 0.2101(6) 0.3627(4) 0.032(8) Uani 1 1 d R . .
H13 H 0.2510 0.2574 0.4082 0.038 Uiso 1 1 calc R . .
C14 C 0.1935(8) 0.0959(6) 0.3500(4) 0.038(8) Uani 1 1 d R . .
H14 H 0.1479 0.0650 0.3869 0.045 Uiso 1 1 calc R . .
C15 C 0.1991(8) 0.0266(6) 0.2833(4) 0.042(9) Uani 1 1 d R . .
H15 H 0.1572 -0.0515 0.2747 0.051 Uiso 1 1 calc R . .
C16 C 0.2659(8) 0.0717(6) 0.2293(4) 0.037(9) Uani 1 1 d R . .
H16 H 0.2697 0.0244 0.1837 0.044 Uiso 1 1 calc R . .
C17 C 0.5462(8) 0.4116(6) 0.3890(4) 0.023(8) Uani 1 1 d R . .
C18 C 0.5628(8) 0.3221(6) 0.4234(4) 0.029(8) Uani 1 1 d R . .
H18 H 0.4969 0.2544 0.4153 0.035 Uiso 1 1 calc R . .
C19 C 0.6761(8) 0.3317(6) 0.4696(4) 0.036(9) Uani 1 1 d R . .
H19 H 0.6875 0.2705 0.4931 0.043 Uiso 1 1 calc R . .
C20 C 0.7726(8) 0.4307(6) 0.4814(4) 0.040(9) Uani 1 1 d R . .
H20 H 0.8500 0.4373 0.5130 0.048 Uiso 1 1 calc R . .
C21 C 0.7559(8) 0.5202(6) 0.4470(4) 0.035(9) Uani 1 1 d R . .
H21 H 0.8219 0.5879 0.4551 0.042 Uiso 1 1 calc R . .
C22 C 0.6427(8) 0.5106(6) 0.4008(4) 0.030(9) Uani 1 1 d R . .
H22 H 0.6313 0.5718 0.3773 0.036 Uiso 1 1 calc R . .
C23 C 0.2994(8) 0.4726(6) 0.3921(4) 0.030(7) Uani 1 1 d R . .
C24 C 0.1717(8) 0.4677(6) 0.3641(4) 0.031(8) Uani 1 1 d R . .
H24 H 0.1414 0.4319 0.3147 0.037 Uiso 1 1 calc R . .
C25 C 0.0884(8) 0.5151(6) 0.4085(4) 0.029(8) Uani 1 1 d R . .
H25 H 0.0011 0.5118 0.3894 0.035 Uiso 1 1 calc R . .
C26 C 0.1327(8) 0.5675(6) 0.4808(4) 0.035(8) Uani 1 1 d R . .
H26 H 0.0757 0.5999 0.5112 0.042 Uiso 1 1 calc R . .
C27 C 0.2603(8) 0.5724(6) 0.5088(4) 0.037(9) Uani 1 1 d R . .
H27 H 0.2906 0.6082 0.5582 0.045 Uiso 1 1 calc R . .
C28 C 0.3437(8) 0.5250(6) 0.4644(4) 0.033(9) Uani 1 1 d R . .
H28 H 0.4309 0.5284 0.4835 0.039 Uiso 1 1 calc R . .
C29 C 0.7161(7) 0.5534(6) 0.1593(3) 0.018(6) Uani 1 1 d . . .
H29A H 0.6368 0.5754 0.1396 0.022 Uiso 1 1 calc R . .
H29B H 0.7781 0.5558 0.1216 0.022 Uiso 1 1 calc R . .
C30 C 0.7817(7) 0.6432(6) 0.2327(3) 0.022(6) Uani 1 1 d R . .
C31 C 0.7093(7) 0.7092(6) 0.2735(3) 0.027(6) Uani 1 1 d R . .
C32 C 0.7683(7) 0.7854(6) 0.3368(3) 0.031(6) Uani 1 1 d R . .
H32 H 0.7188 0.8304 0.3647 0.037 Uiso 1 1 calc R . .
C33 C 0.8998(7) 0.7956(6) 0.3593(3) 0.039(6) Uani 1 1 d R . .
H33 H 0.9401 0.8476 0.4026 0.047 Uiso 1 1 calc R . .
C34 C 0.9722(7) 0.7296(6) 0.3185(3) 0.038(6) Uani 1 1 d R . .
H34 H 1.0621 0.7366 0.3338 0.046 Uiso 1 1 calc R . .
C35 C 0.9132(7) 0.6534(6) 0.2551(3) 0.030(6) Uani 1 1 d R . .
H35 H 0.9627 0.6083 0.2272 0.036 Uiso 1 1 calc R . .
C36 C 0.5197(7) 0.7506(6) 0.1617(3) 0.018(7) Uani 1 1 d R . .
C37 C 0.6257(7) 0.7952(6) 0.1269(3) 0.022(7) Uani 1 1 d R . .
H37 H 0.7114 0.7912 0.1445 0.026 Uiso 1 1 calc R . .
C38 C 0.6062(7) 0.8456(6) 0.0664(3) 0.029(8) Uani 1 1 d R . .
H38 H 0.6787 0.8761 0.0426 0.035 Uiso 1 1 calc R . .
C39 C 0.4808(7) 0.8514(6) 0.0407(3) 0.030(8) Uani 1 1 d R . .
H39 H 0.4675 0.8858 -0.0007 0.035 Uiso 1 1 calc R . .
C40 C 0.3748(7) 0.8068(6) 0.0754(3) 0.027(7) Uani 1 1 d R . .
H40 H 0.2891 0.8108 0.0578 0.032 Uiso 1 1 calc R . .
C41 C 0.3942(7) 0.7564(6) 0.1360(3) 0.024(7) Uani 1 1 d R . .
H41 H 0.3218 0.7259 0.1597 0.029 Uiso 1 1 calc R . .
C42 C 0.4758(7) 0.7856(6) 0.3121(3) 0.020(8) Uani 1 1 d R . .
C43 C 0.5257(7) 0.9014(6) 0.3189(3) 0.030(8) Uani 1 1 d R . .
H43 H 0.5899 0.9281 0.2887 0.036 Uiso 1 1 calc R . .
C44 C 0.4815(7) 0.9782(6) 0.3697(3) 0.033(8) Uani 1 1 d R . .
H44 H 0.5156 1.0574 0.3743 0.039 Uiso 1 1 calc R . .
C45 C 0.3875(7) 0.9392(6) 0.4139(3) 0.030(8) Uani 1 1 d R . .
H45 H 0.3574 0.9917 0.4486 0.036 Uiso 1 1 calc R . .
C46 C 0.3377(7) 0.8234(6) 0.4071(3) 0.029(8) Uani 1 1 d R . .
H46 H 0.2734 0.7968 0.4373 0.035 Uiso 1 1 calc R . .
C47 C 0.3818(7) 0.7466(6) 0.3563(3) 0.022(8) Uani 1 1 d R . .
H47 H 0.3478 0.6674 0.3517 0.027 Uiso 1 1 calc R . .
C48 C 0.330(3) 0.999(2) 0.8623(13) 0.014(6) Uani 1 1 d . . .
C49 C 0.266(3) 1.185(3) 0.8771(16) 0.032(7) Uani 1 1 d . . .
C50 C 0.2703(17) 1.2100(15) 0.9621(9) 0.039(4) Uani 1 1 d . . .
H50A H 0.3605 1.2196 0.9855 0.047 Uiso 1 1 calc R . .
H50B H 0.2387 1.2800 0.9786 0.047 Uiso 1 1 calc R . .
C51 C 0.180(3) 1.106(3) 0.9819(16) 0.043(8) Uani 1 1 d . . .
H51A H 0.1086 1.1292 1.0086 0.052 Uiso 1 1 calc R . .
H51B H 0.2295 1.0668 1.0126 0.052 Uiso 1 1 calc R . .
C52 C 0.126(2) 1.031(2) 0.9066(11) 0.036(6) Uani 1 1 d . . .
H52 H 0.0361 0.9865 0.9087 0.043 Uiso 1 1 calc R . .
C53 C 0.1233(16) 1.1093(16) 0.8546(10) 0.036(4) Uani 1 1 d . . .
C54 C 0.295(3) 1.288(2) 0.8435(11) 0.035(6) Uani 1 1 d . . .
H54A H 0.2911 1.2658 0.7900 0.053 Uiso 1 1 calc R . .
H54B H 0.3823 1.3328 0.8632 0.053 Uiso 1 1 calc R . .
H54C H 0.2301 1.3341 0.8552 0.053 Uiso 1 1 calc R . .
C55 C 0.0229(17) 1.1838(15) 0.8713(10) 0.041(5) Uani 1 1 d . . .
H55A H 0.0240 1.2350 0.8359 0.062 Uiso 1 1 calc R . .
H55B H 0.0454 1.2285 0.9212 0.062 Uiso 1 1 calc R . .
H55C H -0.0645 1.1351 0.8674 0.062 Uiso 1 1 calc R . .
C56 C 0.099(3) 1.061(2) 0.7730(13) 0.035(7) Uani 1 1 d . . .
H56A H 0.0999 1.1232 0.7456 0.053 Uiso 1 1 calc R . .
H56B H 0.0142 1.0081 0.7620 0.053 Uiso 1 1 calc R . .
H56C H 0.1681 1.0213 0.7586 0.053 Uiso 1 1 calc R . .
C57 C 0.4956(7) 1.1608(6) 0.8658(4) 0.011(5) Uani 1 1 d . . .
H57A H 0.5462 1.1075 0.8819 0.014 Uiso 1 1 calc R . .
H57B H 0.5099 1.2271 0.9063 0.014 Uiso 1 1 calc R . .
C58 C 0.5595(7) 1.2037(6) 0.7991(4) 0.019(7) Uani 1 1 d R . .
C59 C 0.5672(7) 1.1345(6) 0.7328(4) 0.023(8) Uani 1 1 d R . .
C60 C 0.6394(7) 1.1787(6) 0.6803(4) 0.025(8) Uani 1 1 d R . .
H60 H 0.6446 1.1314 0.6350 0.030 Uiso 1 1 calc R . .
C61 C 0.7040(7) 1.2922(6) 0.6942(4) 0.030(7) Uani 1 1 d R . .
H61 H 0.7533 1.3224 0.6584 0.036 Uiso 1 1 calc R . .
C62 C 0.6963(7) 1.3614(6) 0.7606(4) 0.031(8) Uani 1 1 d R . .
H62 H 0.7405 1.4390 0.7701 0.038 Uiso 1 1 calc R . .
C63 C 0.6241(7) 1.3172(6) 0.8130(4) 0.029(9) Uani 1 1 d R . .
H63 H 0.6189 1.3645 0.8583 0.035 Uiso 1 1 calc R . .
C64 C 0.5970(7) 0.9248(6) 0.6477(4) 0.015(6) Uani 1 1 d R . .
C65 C 0.7245(7) 0.9257(6) 0.6737(4) 0.021(7) Uani 1 1 d R . .
H65 H 0.7596 0.9653 0.7217 0.025 Uiso 1 1 calc R . .
C66 C 0.8007(7) 0.8686(6) 0.6294(4) 0.027(8) Uani 1 1 d R . .
H66 H 0.8878 0.8692 0.6472 0.033 Uiso 1 1 calc R . .
C67 C 0.7493(7) 0.8107(6) 0.5591(4) 0.030(8) Uani 1 1 d R . .
H67 H 0.8013 0.7717 0.5289 0.036 Uiso 1 1 calc R . .
C68 C 0.6217(7) 0.8098(6) 0.5332(4) 0.034(8) Uani 1 1 d R . .
H68 H 0.5866 0.7702 0.4851 0.040 Uiso 1 1 calc R . .
C69 C 0.5456(7) 0.8669(6) 0.5774(4) 0.026(8) Uani 1 1 d R . .
H69 H 0.4584 0.8663 0.5597 0.031 Uiso 1 1 calc R . .
C70 C 0.3402(7) 0.9772(6) 0.6500(4) 0.023(8) Uani 1 1 d R . .
C71 C 0.2446(7) 0.8776(6) 0.6389(4) 0.026(8) Uani 1 1 d R . .
H71 H 0.2565 0.8175 0.6633 0.032 Uiso 1 1 calc R . .
C72 C 0.1316(7) 0.8660(6) 0.5921(4) 0.030(9) Uani 1 1 d R . .
H72 H 0.0662 0.7979 0.5844 0.036 Uiso 1 1 calc R . .
C73 C 0.1142(7) 0.9540(6) 0.5563(4) 0.030(8) Uani 1 1 d R . .
H73 H 0.0369 0.9460 0.5243 0.036 Uiso 1 1 calc R . .
C74 C 0.2098(7) 1.0535(6) 0.5675(4) 0.027(8) Uani 1 1 d R . .
H74 H 0.1979 1.1137 0.5430 0.032 Uiso 1 1 calc R . .
C75 C 0.3228(7) 1.0651(6) 0.6143(4) 0.026(8) Uani 1 1 d R . .
H75 H 0.3882 1.1332 0.6219 0.031 Uiso 1 1 calc R . .
C76 C 0.1779(8) 0.8313(6) 0.8864(4) 0.033(7) Uani 1 1 d . . .
H76A H 0.2597 0.8074 0.8996 0.040 Uiso 1 1 calc R . .
H76B H 0.1225 0.8229 0.9269 0.040 Uiso 1 1 calc R . .
C77 C 0.1099(8) 0.7556(6) 0.8194(4) 0.022(6) Uani 1 1 d R . .
C78 C 0.1792(8) 0.6911(6) 0.7751(4) 0.020(6) Uani 1 1 d R . .
C79 C 0.1173(8) 0.6207(6) 0.7102(4) 0.025(6) Uani 1 1 d R . .
H79 H 0.1646 0.5766 0.6799 0.030 Uiso 1 1 calc R . .
C80 C -0.0140(8) 0.6148(6) 0.6896(4) 0.029(6) Uani 1 1 d R . .
H80 H -0.0564 0.5667 0.6453 0.035 Uiso 1 1 calc R . .
C81 C -0.0834(8) 0.6793(6) 0.7340(4) 0.033(6) Uani 1 1 d R . .
H81 H -0.1731 0.6753 0.7200 0.039 Uiso 1 1 calc R . .
C82 C -0.0214(8) 0.7497(6) 0.7989(4) 0.031(6) Uani 1 1 d R . .
H82 H -0.0688 0.7938 0.8292 0.037 Uiso 1 1 calc R . .
C83 C 0.3735(8) 0.6352(6) 0.8755(4) 0.026(8) Uani 1 1 d R . .
C84 C 0.4982(8) 0.6251(6) 0.8993(4) 0.033(8) Uani 1 1 d R . .
H84 H 0.5700 0.6521 0.8740 0.040 Uiso 1 1 calc R . .
C85 C 0.5179(8) 0.5755(6) 0.9601(4) 0.036(8) Uani 1 1 d R . .
H85 H 0.6032 0.5686 0.9764 0.044 Uiso 1 1 calc R . .
C86 C 0.4129(8) 0.5359(6) 0.9972(4) 0.035(9) Uani 1 1 d R . .
H86 H 0.4263 0.5020 1.0388 0.042 Uiso 1 1 calc R . .
C87 C 0.2881(8) 0.5460(6) 0.9734(4) 0.032(9) Uani 1 1 d R . .
H87 H 0.2163 0.5190 0.9987 0.039 Uiso 1 1 calc R . .
C88 C 0.2684(8) 0.5957(6) 0.9126(4) 0.032(8) Uani 1 1 d R . .
H88 H 0.1831 0.6026 0.8963 0.038 Uiso 1 1 calc R . .
C89 C 0.4124(8) 0.5998(6) 0.7282(4) 0.031(9) Uani 1 1 d R . .
C90 C 0.5082(8) 0.6394(6) 0.6853(4) 0.036(9) Uani 1 1 d R . .
H90 H 0.5451 0.7184 0.6918 0.043 Uiso 1 1 calc R . .
C91 C 0.5501(8) 0.5634(6) 0.6328(4) 0.038(10) Uani 1 1 d R . .
H91 H 0.6156 0.5905 0.6034 0.046 Uiso 1 1 calc R . .
C92 C 0.4962(8) 0.4479(6) 0.6232(4) 0.038(9) Uani 1 1 d R . .
H92 H 0.5249 0.3959 0.5873 0.045 Uiso 1 1 calc R . .
C93 C 0.4004(8) 0.4083(6) 0.6661(4) 0.043(9) Uani 1 1 d R . .
H93 H 0.3636 0.3293 0.6596 0.051 Uiso 1 1 calc R . .
C94 C 0.3585(8) 0.4843(6) 0.7187(4) 0.037(9) Uani 1 1 d R . .
H94 H 0.2930 0.4572 0.7480 0.044 Uiso 1 1 calc R . .
C95 C 0.8593(10) 0.1154(9) 0.4176(6) 0.065(11) Uani 1 1 d . . .
H95A H 0.7925 0.0482 0.4206 0.097 Uiso 1 1 calc R . .
H95B H 0.9255 0.0925 0.3874 0.097 Uiso 1 1 calc R . .
H95C H 0.8187 0.1690 0.3954 0.097 Uiso 1 1 calc R . .
C96 C 0.9158(10) 0.1652(9) 0.4854(6) 0.052(5) Uani 1 1 d R . .
C97 C 1.0137(10) 0.2624(9) 0.4918(6) 0.050(11) Uani 1 1 d R . .
H97 H 1.0386 0.2909 0.4491 0.060 Uiso 1 1 calc R . .
C98 C 1.0753(10) 0.3180(9) 0.5608(6) 0.055(5) Uani 1 1 d R . .
H98 H 1.1422 0.3845 0.5652 0.066 Uiso 1 1 calc R . .
C99 C 1.0389(10) 0.2764(9) 0.6232(6) 0.058(11) Uani 1 1 d R . .
H99 H 1.0810 0.3144 0.6704 0.069 Uiso 1 1 calc R . .
C100 C 0.9410(10) 0.1792(9) 0.6168(6) 0.053(5) Uani 1 1 d R . .
H100 H 0.9162 0.1507 0.6595 0.063 Uiso 1 1 calc R . .
C101 C 0.8795(10) 0.1235(9) 0.5479(6) 0.046(10) Uani 1 1 d R . .
H101 H 0.8126 0.0571 0.5435 0.055 Uiso 1 1 calc R . .
C102 C -0.1080(10) 0.5349(9) -0.0491(6) 0.064(10) Uani 1 1 d . . .
H10C H -0.0669 0.4816 -0.0269 0.096 Uiso 1 1 calc R . .
H10D H -0.0779 0.5399 -0.0975 0.096 Uiso 1 1 calc R . .
H10E H -0.2031 0.5081 -0.0547 0.096 Uiso 1 1 calc R . .
C103 C -0.0688(10) 0.6578(9) 0.0028(6) 0.051(6) Uani 1 1 d R . .
C104 C -0.1144(10) 0.7495(9) -0.0160(6) 0.043(6) Uani 1 1 d R . .
H104 H -0.1697 0.7400 -0.0603 0.051 Uiso 1 1 calc R . .
C105 C -0.0790(10) 0.8551(9) 0.0302(6) 0.045(5) Uani 1 1 d R . .
H105 H -0.1101 0.9177 0.0173 0.054 Uiso 1 1 calc R . .
C106 C 0.0020(10) 0.8690(9) 0.0951(6) 0.058(9) Uani 1 1 d R . .
H106 H 0.0262 0.9412 0.1266 0.070 Uiso 1 1 calc R . .
C107 C 0.0476(10) 0.7773(9) 0.1139(6) 0.057(6) Uani 1 1 d R . .
H107 H 0.1029 0.7869 0.1583 0.069 Uiso 1 1 calc R . .
C108 C 0.0121(10) 0.6718(9) 0.0678(6) 0.048(6) Uani 1 1 d R . .
H108 H 0.0433 0.6091 0.0806 0.058 Uiso 1 1 calc R . .
Cu1 Cu 0.4409(3) 0.4942(2) 0.22706(16) 0.0192(9) Uani 1 1 d . . .
Cu2 Cu 0.4491(3) 0.8960(3) 0.81404(16) 0.0231(10) Uani 1 1 d . . .
I1 I 0.19415(12) 0.46162(10) 0.16228(7) 0.0325(6) Uani 1 1 d . . .
I2 I 0.69400(12) 0.92525(11) 0.87779(7) 0.0326(6) Uani 1 1 d . . .
N1 N 0.525(3) 0.281(2) 0.1873(13) 0.025(6) Uani 1 1 d . . .
N2 N 0.681(3) 0.439(2) 0.1733(13) 0.031(6) Uani 1 1 d . . .
N3 N 0.355(2) 1.104(2) 0.8596(11) 0.018(6) Uani 1 1 d . . .
N4 N 0.210(2) 0.953(2) 0.8799(13) 0.024(6) Uani 1 1 d . . .
P1 P 0.5306(8) 0.6834(6) 0.2438(4) 0.020(2) Uani 1 1 d . . .
P2 P 0.4889(8) 0.9805(7) 0.7123(4) 0.024(2) Uani 1 1 d . . .
P3 P 0.4016(8) 0.4085(6) 0.3274(4) 0.018(2) Uani 1 1 d . . .
P4 P 0.3596(8) 0.7056(7) 0.7961(4) 0.023(2) 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
C1 0.027(18) 0.014(14) 0.022(13) -0.011(10) 0.003(11) 0.005(12)
C2 0.041(18) 0.035(16) 0.043(15) 0.011(11) 0.010(12) 0.017(13)
C3 0.043(12) 0.042(13) 0.048(11) 0.009(10) 0.007(9) 0.027(10)
C4 0.040(15) 0.042(15) 0.046(16) 0.008(12) 0.003(11) 0.023(12)
C5 0.033(13) 0.040(14) 0.047(15) 0.005(13) 0.011(12) 0.018(10)
C6 0.040(12) 0.042(14) 0.046(13) 0.005(10) 0.013(10) 0.019(10)
C7 0.052(16) 0.054(18) 0.069(19) 0.009(15) 0.010(15) 0.021(13)
C8 0.042(12) 0.045(12) 0.042(11) -0.003(10) 0.011(9) 0.019(9)
C9 0.05(2) 0.056(19) 0.036(14) 0.005(12) 0.003(12) 0.024(15)
C10 0.032(15) 0.032(18) 0.034(17) -0.006(13) -0.001(12) 0.001(13)
C11 0.03(2) 0.03(2) 0.04(2) 0.006(17) -0.007(17) 0.008(18)
C12 0.03(2) 0.03(2) 0.03(2) 0.005(17) -0.004(16) 0.015(18)
C13 0.03(2) 0.04(2) 0.034(18) 0.011(16) 0.004(15) 0.012(17)
C14 0.03(2) 0.04(2) 0.039(19) 0.017(17) 0.008(15) 0.011(17)
C15 0.04(2) 0.04(2) 0.05(2) 0.009(17) 0.001(17) 0.005(18)
C16 0.03(2) 0.04(2) 0.04(2) 0.001(17) 0.005(17) 0.004(19)
C17 0.02(2) 0.027(19) 0.024(17) 0.012(14) 0.006(15) 0.009(17)
C18 0.03(2) 0.03(2) 0.032(18) 0.012(15) 0.008(15) 0.006(16)
C19 0.04(2) 0.04(2) 0.034(18) 0.013(15) 0.002(16) 0.013(19)
C20 0.04(2) 0.05(2) 0.04(2) 0.007(17) -0.002(17) 0.01(2)
C21 0.03(2) 0.04(2) 0.04(2) 0.008(16) 0.004(17) 0.003(19)
C22 0.03(2) 0.03(2) 0.033(19) 0.015(16) 0.004(17) 0.009(18)
C23 0.024(19) 0.041(17) 0.030(18) 0.013(13) 0.005(14) 0.011(14)
C24 0.024(19) 0.040(19) 0.032(17) 0.011(14) -0.003(14) 0.012(15)
C25 0.02(2) 0.04(2) 0.033(18) 0.014(15) 0.006(15) 0.013(17)
C26 0.03(2) 0.040(18) 0.04(2) 0.010(14) 0.010(15) 0.013(15)
C27 0.03(2) 0.04(2) 0.04(2) 0.005(16) 0.007(15) 0.005(17)
C28 0.03(2) 0.04(2) 0.031(19) 0.009(16) 0.003(16) 0.010(18)
C29 0.015(16) 0.022(16) 0.023(13) 0.009(11) 0.010(11) 0.010(13)
C30 0.021(17) 0.024(14) 0.024(10) 0.007(9) 0.006(9) 0.006(12)
C31 0.024(18) 0.028(14) 0.028(12) 0.008(11) 0.002(12) 0.006(13)
C32 0.027(17) 0.032(13) 0.032(13) 0.002(10) 0.001(12) 0.009(11)
C33 0.035(18) 0.039(13) 0.039(13) 0.002(10) -0.005(12) 0.005(12)
C34 0.032(18) 0.039(14) 0.042(13) 0.007(11) -0.008(11) 0.008(12)
C35 0.026(17) 0.031(14) 0.034(11) 0.002(10) 0.006(10) 0.010(11)
C36 0.019(18) 0.017(16) 0.018(14) 0.002(12) -0.005(13) 0.005(14)
C37 0.021(19) 0.022(17) 0.022(16) 0.008(13) 0.000(14) 0.001(14)
C38 0.03(2) 0.028(19) 0.028(18) 0.008(15) 0.004(15) 0.003(16)
C39 0.04(2) 0.03(2) 0.026(17) 0.010(15) -0.004(16) 0.004(17)
C40 0.03(2) 0.023(17) 0.028(15) 0.011(13) -0.009(13) 0.006(15)
C41 0.023(19) 0.020(16) 0.028(14) 0.005(12) 0.001(13) 0.002(14)
C42 0.02(2) 0.025(19) 0.020(17) 0.007(14) -0.005(14) 0.013(16)
C43 0.03(2) 0.03(2) 0.031(17) 0.005(15) 0.001(14) 0.009(17)
C44 0.03(2) 0.03(2) 0.036(16) 0.002(14) -0.001(14) 0.011(16)
C45 0.03(2) 0.04(2) 0.026(16) 0.000(14) -0.001(14) 0.017(17)
C46 0.02(2) 0.04(2) 0.026(18) 0.007(16) -0.002(15) 0.014(18)
C47 0.015(19) 0.03(2) 0.021(16) 0.009(14) -0.005(14) 0.011(16)
C48 0.005(14) 0.023(16) 0.016(12) 0.010(11) -0.004(9) 0.002(12)
C49 0.033(16) 0.031(16) 0.035(13) 0.003(10) 0.009(11) 0.013(12)
C50 0.041(11) 0.037(12) 0.041(10) 0.001(9) 0.012(9) 0.012(9)
C51 0.044(17) 0.044(16) 0.042(15) 0.001(11) 0.012(12) 0.015(12)
C52 0.031(13) 0.039(15) 0.040(14) 0.006(12) 0.014(11) 0.013(10)
C53 0.032(11) 0.040(13) 0.039(12) 0.004(10) 0.013(9) 0.017(9)
C54 0.036(13) 0.032(13) 0.037(13) 0.008(10) 0.007(11) 0.006(10)
C55 0.034(11) 0.043(12) 0.051(12) 0.006(10) 0.008(10) 0.019(9)
C56 0.032(16) 0.045(17) 0.033(13) 0.007(11) -0.007(11) 0.020(13)
C57 0.004(11) 0.014(14) 0.014(13) 0.005(10) -0.002(9) -0.001(10)
C58 0.012(19) 0.023(18) 0.023(17) 0.006(14) -0.005(14) 0.006(15)
C59 0.02(2) 0.026(19) 0.025(18) 0.006(15) -0.002(15) 0.008(16)
C60 0.017(19) 0.03(2) 0.028(17) 0.010(15) 0.002(14) 0.007(16)
C61 0.022(18) 0.04(2) 0.036(17) 0.015(16) 0.004(13) 0.007(15)
C62 0.022(19) 0.03(2) 0.039(18) 0.009(15) 0.001(14) 0.000(15)
C63 0.02(2) 0.03(2) 0.032(19) 0.005(15) -0.001(15) -0.001(17)
C64 0.015(16) 0.019(13) 0.014(14) 0.011(11) 0.006(12) 0.003(11)
C65 0.015(17) 0.026(16) 0.022(15) 0.010(12) 0.006(12) -0.001(13)
C66 0.02(2) 0.03(2) 0.033(18) 0.009(15) 0.009(15) 0.007(16)
C67 0.026(19) 0.035(17) 0.031(18) 0.010(13) 0.012(14) 0.007(14)
C68 0.03(2) 0.04(2) 0.029(19) 0.003(15) 0.003(15) 0.009(16)
C69 0.02(2) 0.04(2) 0.022(17) 0.004(14) 0.002(15) 0.010(17)
C70 0.02(2) 0.03(2) 0.018(16) 0.001(14) 0.004(15) 0.009(17)
C71 0.02(2) 0.03(2) 0.029(18) 0.002(15) 0.000(15) 0.013(17)
C72 0.02(2) 0.03(2) 0.029(18) -0.005(16) -0.004(16) 0.004(17)
C73 0.02(2) 0.04(2) 0.028(18) -0.001(15) -0.003(15) 0.013(17)
C74 0.03(2) 0.03(2) 0.024(16) 0.006(14) -0.002(14) 0.017(17)
C75 0.02(2) 0.03(2) 0.024(16) 0.001(14) -0.001(14) 0.012(16)
C76 0.03(2) 0.035(19) 0.039(16) 0.009(14) 0.011(13) 0.009(15)
C77 0.021(17) 0.023(13) 0.026(10) 0.009(9) 0.002(9) 0.008(11)
C78 0.020(17) 0.020(13) 0.019(11) 0.009(10) -0.003(10) 0.001(12)
C79 0.021(17) 0.029(12) 0.024(12) 0.005(9) -0.001(11) 0.005(10)
C80 0.026(17) 0.029(12) 0.027(11) 0.003(9) -0.010(10) -0.002(10)
C81 0.026(16) 0.037(13) 0.034(11) 0.007(10) -0.006(11) 0.007(11)
C82 0.026(17) 0.033(14) 0.034(10) 0.011(9) -0.006(9) 0.008(11)
C83 0.03(2) 0.027(18) 0.023(15) -0.002(13) 0.002(14) 0.009(16)
C84 0.03(2) 0.036(19) 0.032(15) 0.008(14) 0.001(14) 0.005(16)
C85 0.04(2) 0.04(2) 0.038(17) 0.008(15) -0.001(15) 0.009(17)
C86 0.04(2) 0.03(2) 0.034(19) 0.009(15) 0.000(17) 0.006(18)
C87 0.03(2) 0.03(2) 0.033(19) 0.006(16) 0.011(16) 0.003(17)
C88 0.03(2) 0.03(2) 0.030(19) 0.003(15) 0.002(16) 0.005(17)
C89 0.03(2) 0.04(2) 0.03(2) 0.007(16) 0.003(16) 0.013(18)
C90 0.03(2) 0.04(2) 0.04(2) 0.014(17) 0.004(17) 0.012(19)
C91 0.04(3) 0.05(3) 0.03(2) 0.011(18) 0.009(18) 0.02(2)
C92 0.04(2) 0.04(2) 0.035(18) 0.002(16) 0.005(15) 0.019(19)
C93 0.04(2) 0.04(2) 0.045(19) 0.002(16) 0.002(16) 0.014(18)
C94 0.04(2) 0.04(2) 0.04(2) 0.005(17) 0.007(16) 0.013(18)
C95 0.06(3) 0.07(3) 0.07(3) 0.01(2) 0.00(2) 0.03(2)
C96 0.049(14) 0.051(15) 0.064(13) 0.019(11) -0.002(11) 0.023(11)
C97 0.04(3) 0.05(3) 0.07(3) 0.02(2) 0.01(2) 0.02(2)
C98 0.047(13) 0.053(14) 0.071(14) 0.015(11) 0.006(10) 0.022(11)
C99 0.05(2) 0.06(3) 0.07(3) 0.01(2) 0.01(2) 0.02(2)
C100 0.045(13) 0.055(14) 0.065(13) 0.019(11) 0.010(10) 0.018(11)
C101 0.04(3) 0.05(2) 0.06(2) 0.02(2) 0.014(19) 0.02(2)
C102 0.05(2) 0.07(2) 0.07(2) 0.006(17) 0.020(18) 0.006(17)
C103 0.039(12) 0.060(19) 0.060(16) 0.021(12) 0.020(11) 0.010(13)
C104 0.033(15) 0.054(14) 0.049(13) 0.019(11) 0.011(11) 0.016(10)
C105 0.039(12) 0.051(13) 0.048(11) 0.023(10) 0.010(9) 0.007(10)
C106 0.05(2) 0.06(2) 0.06(2) 0.018(16) 0.010(17) 0.009(16)
C107 0.052(14) 0.065(16) 0.061(13) 0.025(12) 0.014(10) 0.013(11)
C108 0.037(16) 0.059(15) 0.058(15) 0.031(12) 0.014(12) 0.015(11)
Cu1 0.024(2) 0.0089(18) 0.024(2) 0.0044(15) -0.0001(17) 0.0003(16)
Cu2 0.008(2) 0.046(2) 0.019(2) 0.0087(17) 0.0003(16) 0.0121(18)
I1 0.0176(13) 0.0503(15) 0.0331(12) 0.0192(10) -0.0014(10) 0.0074(11)
I2 0.0185(14) 0.0474(15) 0.0342(12) 0.0171(10) -0.0035(10) 0.0070(11)
N1 0.027(15) 0.019(13) 0.035(13) 0.009(10) 0.015(10) 0.012(11)
N2 0.023(15) 0.037(14) 0.040(13) 0.008(9) 0.012(10) 0.017(11)
N3 0.015(13) 0.019(14) 0.018(10) -0.002(9) 0.003(9) 0.005(11)
N4 0.020(13) 0.029(13) 0.028(10) 0.007(9) 0.011(8) 0.012(10)
P1 0.027(5) 0.011(4) 0.024(4) 0.004(3) 0.014(4) 0.006(4)
P2 0.016(5) 0.041(5) 0.016(4) -0.003(4) -0.001(4) 0.016(4)
P3 0.015(5) 0.015(4) 0.025(4) 0.015(3) 0.004(4) -0.001(4)
P4 0.011(5) 0.036(5) 0.021(4) 0.007(4) -0.011(3) 0.007(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.34(4) . ?
C1 N1 1.45(3) . ?
C1 Cu1 1.94(3) . ?
C2 C7 1.49(4) . ?
C2 C6 1.50(3) . ?
C2 N1 1.54(4) . ?
C2 C3 1.55(3) . ?
C3 C4 1.54(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.54(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.51(3) . ?
C5 C6 1.51(3) . ?
C5 H5 1.0000 . ?
C6 C9 1.53(3) . ?
C6 C8 1.54(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N1 1.51(3) . ?
C10 C11 1.5524 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 P3 1.858(10) . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C17 P3 1.824(11) . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C23 P3 1.849(11) . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N2 1.45(3) . ?
C29 C30 1.6120 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C31 P1 1.868(11) . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C36 P1 1.855(10) . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C42 P1 1.836(10) . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 N3 1.26(3) . ?
C48 N4 1.36(3) . ?
C48 Cu2 2.09(3) . ?
C49 C54 1.49(4) . ?
C49 N3 1.51(4) . ?
C49 C50 1.55(3) . ?
C49 C53 1.58(4) . ?
C50 C51 1.54(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.54(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 N4 1.47(3) . ?
C52 C53 1.48(3) . ?
C52 H52 1.0000 . ?
C53 C56 1.51(3) . ?
C53 C55 1.54(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N3 1.49(3) . ?
C57 C58 1.5665 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 C60 1.3900 . ?
C59 P2 1.862(11) . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C64 P2 1.851(10) . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C70 P2 1.867(11) . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.4610 . ?
C76 N4 1.49(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.3900 . ?
C77 C82 1.3900 . ?
C78 C79 1.3900 . ?
C78 P4 1.876(11) . ?
C79 C80 1.3900 . ?
C79 H79 0.9500 . ?
C80 C81 1.3900 . ?
C80 H80 0.9500 . ?
C81 C82 1.3900 . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 C88 1.3900 . ?
C83 P4 1.837(10) . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 C87 1.3900 . ?
C86 H86 0.9500 . ?
C87 C88 1.3900 . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.3900 . ?
C89 C94 1.3900 . ?
C89 P4 1.848(11) . ?
C90 C91 1.3900 . ?
C90 H90 0.9500 . ?
C91 C92 1.3900 . ?
C91 H91 0.9500 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.3401 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.3900 . ?
C96 C101 1.3901 . ?
C97 C98 1.3900 . ?
C97 H97 0.9500 . ?
C98 C99 1.3900 . ?
C98 H98 0.9500 . ?
C99 C100 1.3900 . ?
C99 H99 0.9500 . ?
C100 C101 1.3900 . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 C103 1.6040 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 C104 1.3900 . ?
C103 C108 1.3900 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 C107 1.3900 . ?
C106 H106 0.9500 . ?
C107 C108 1.3900 . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
Cu1 P1 2.277(8) . ?
Cu1 P3 2.309(7) . ?
Cu1 I1 2.705(4) . ?
Cu2 P4 2.289(9) . ?
Cu2 P2 2.323(8) . ?
Cu2 I2 2.686(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 113(3) . . ?
N2 C1 Cu1 126(2) . . ?
N1 C1 Cu1 118(2) . . ?
C7 C2 C6 116(2) . . ?
C7 C2 N1 110(3) . . ?
C6 C2 N1 112(2) . . ?
C7 C2 C3 109(2) . . ?
C6 C2 C3 104(2) . . ?
N1 C2 C3 106(2) . . ?
C4 C3 C2 103.6(19) . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C3 105(2) . . ?
C5 C4 H4A 110.8 . . ?
C3 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
N2 C5 C6 107.8(19) . . ?
N2 C5 C4 108.4(19) . . ?
C6 C5 C4 103(2) . . ?
N2 C5 H5 112.3 . . ?
C6 C5 H5 112.3 . . ?
C4 C5 H5 112.3 . . ?
C2 C6 C5 99.2(19) . . ?
C2 C6 C9 116(2) . . ?
C5 C6 C9 110(2) . . ?
C2 C6 C8 114(2) . . ?
C5 C6 C8 110.6(16) . . ?
C9 C6 C8 107.0(18) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 111.7(9) . . ?
N1 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N1 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C10 123.8 . . ?
C16 C11 C10 115.5 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 P3 121.3(3) . . ?
C13 C12 P3 118.7(3) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 P3 123.7(3) . . ?
C22 C17 P3 116.3(3) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 P3 116.1(3) . . ?
C28 C23 P3 123.9(3) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
N2 C29 C30 111.9(10) . . ?
N2 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
N2 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C29 121.3 . . ?
C35 C30 C29 118.7 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 P1 117.6(3) . . ?
C32 C31 P1 122.3(3) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C37 C36 C41 120.0 . . ?
C37 C36 P1 124.9(3) . . ?
C41 C36 P1 115.1(3) . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
C43 C42 C47 120.0 . . ?
C43 C42 P1 120.5(3) . . ?
C47 C42 P1 119.5(3) . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
N3 C48 N4 118(3) . . ?
N3 C48 Cu2 120(2) . . ?
N4 C48 Cu2 121(2) . . ?
C54 C49 N3 115(2) . . ?
C54 C49 C50 114(2) . . ?
N3 C49 C50 106(2) . . ?
C54 C49 C53 115(2) . . ?
N3 C49 C53 105(2) . . ?
C50 C49 C53 101.1(19) . . ?
C51 C50 C49 105(2) . . ?
C51 C50 H50A 110.6 . . ?
C49 C50 H50A 110.6 . . ?
C51 C50 H50B 110.6 . . ?
C49 C50 H50B 110.6 . . ?
H50A C50 H50B 108.8 . . ?
C50 C51 C52 104(2) . . ?
C50 C51 H51A 111.0 . . ?
C52 C51 H51A 111.0 . . ?
C50 C51 H51B 111.0 . . ?
C52 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
N4 C52 C53 107.6(17) . . ?
N4 C52 C51 113(2) . . ?
C53 C52 C51 106(2) . . ?
N4 C52 H52 110.1 . . ?
C53 C52 H52 110.1 . . ?
C51 C52 H52 110.1 . . ?
C52 C53 C56 118.8(19) . . ?
C52 C53 C55 111.8(15) . . ?
C56 C53 C55 106.6(17) . . ?
C52 C53 C49 98.3(18) . . ?
C56 C53 C49 111.7(17) . . ?
C55 C53 C49 109.3(18) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N3 C57 C58 121.7(9) . . ?
N3 C57 H57A 106.9 . . ?
C58 C57 H57A 106.9 . . ?
N3 C57 H57B 106.9 . . ?
C58 C57 H57B 106.9 . . ?
H57A C57 H57B 106.7 . . ?
C59 C58 C63 120.0 . . ?
C59 C58 C57 124.6 . . ?
C63 C58 C57 115.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 P2 117.8(3) . . ?
C58 C59 P2 122.1(3) . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
C65 C64 C69 120.0 . . ?
C65 C64 P2 119.1(3) . . ?
C69 C64 P2 120.1(3) . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69 120.0 . . ?
C64 C69 H69 120.0 . . ?
C71 C70 C75 120.0 . . ?
C71 C70 P2 115.7(3) . . ?
C75 C70 P2 124.3(3) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
C77 C76 N4 114.0(10) . . ?
C77 C76 H76A 108.8 . . ?
N4 C76 H76A 108.8 . . ?
C77 C76 H76B 108.8 . . ?
N4 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
C78 C77 C82 120.0 . . ?
C78 C77 C76 119.1 . . ?
C82 C77 C76 120.9 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 P4 118.3(3) . . ?
C77 C78 P4 121.5(3) . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C77 120.0 . . ?
C81 C82 H82 120.0 . . ?
C77 C82 H82 120.0 . . ?
C84 C83 C88 120.0 . . ?
C84 C83 P4 116.2(4) . . ?
C88 C83 P4 123.7(4) . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C88 C83 120.0 . . ?
C87 C88 H88 120.0 . . ?
C83 C88 H88 120.0 . . ?
C90 C89 C94 120.0 . . ?
C90 C89 P4 117.8(3) . . ?
C94 C89 P4 122.2(3) . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 C89 120.0 . . ?
C93 C94 H94 120.0 . . ?
C89 C94 H94 120.0 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C95 C96 C97 117.5 . . ?
C95 C96 C101 122.5 . . ?
C97 C96 C101 120.0 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C101 C100 C99 120.0 . . ?
C101 C100 H100 120.0 . . ?
C99 C100 H100 120.0 . . ?
C100 C101 C96 120.0 . . ?
C100 C101 H101 120.0 . . ?
C96 C101 H101 120.0 . . ?
C103 C102 H10C 109.5 . . ?
C103 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C103 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C104 C103 C108 120.0 . . ?
C104 C103 C102 121.2 . . ?
C108 C103 C102 118.8 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C107 120.0 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
C108 C107 C106 120.0 . . ?
C108 C107 H107 120.0 . . ?
C106 C107 H107 120.0 . . ?
C107 C108 C103 120.0 . . ?
C107 C108 H108 120.0 . . ?
C103 C108 H108 120.0 . . ?
C1 Cu1 P1 112.3(9) . . ?
C1 Cu1 P3 97.2(9) . . ?
P1 Cu1 P3 120.0(3) . . ?
C1 Cu1 I1 119.8(9) . . ?
P1 Cu1 I1 107.3(3) . . ?
P3 Cu1 I1 100.2(2) . . ?
C48 Cu2 P4 114.3(8) . . ?
C48 Cu2 P2 98.3(7) . . ?
P4 Cu2 P2 119.0(3) . . ?
C48 Cu2 I2 117.9(7) . . ?
P4 Cu2 I2 106.6(2) . . ?
P2 Cu2 I2 100.4(2) . . ?
C1 N1 C10 113(2) . . ?
C1 N1 C2 119(2) . . ?
C10 N1 C2 126(2) . . ?
C1 N2 C29 117(2) . . ?
C1 N2 C5 126(3) . . ?
C29 N2 C5 117(2) . . ?
C48 N3 C57 116(2) . . ?
C48 N3 C49 126(3) . . ?
C57 N3 C49 114(2) . . ?
C48 N4 C52 118(2) . . ?
C48 N4 C76 120(2) . . ?
C52 N4 C76 121.0(19) . . ?
C42 P1 C36 100.5(5) . . ?
C42 P1 C31 102.7(5) . . ?
C36 P1 C31 104.8(5) . . ?
C42 P1 Cu1 121.0(4) . . ?
C36 P1 Cu1 116.3(4) . . ?
C31 P1 Cu1 109.6(4) . . ?
C64 P2 C59 101.1(5) . . ?
C64 P2 C70 102.5(5) . . ?
C59 P2 C70 102.0(5) . . ?
C64 P2 Cu2 118.3(5) . . ?
C59 P2 Cu2 115.7(4) . . ?
C70 P2 Cu2 114.9(4) . . ?
C17 P3 C23 101.4(5) . . ?
C17 P3 C12 102.0(5) . . ?
C23 P3 C12 103.3(5) . . ?
C17 P3 Cu1 115.3(4) . . ?
C23 P3 Cu1 115.5(4) . . ?
C12 P3 Cu1 117.1(4) . . ?
C83 P4 C89 97.4(5) . . ?
C83 P4 C78 104.0(5) . . ?
C89 P4 C78 108.2(5) . . ?
C83 P4 Cu2 117.1(4) . . ?
C89 P4 Cu2 122.8(5) . . ?
C78 P4 Cu2 105.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        23.21
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.810
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.138