# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004


data_global

_publ_contact_author_email       SCHMITTEL@CHEMIE.UNI-SIEGEN.DE

_publ_contact_author_name        'ProfD Michael Schmittel'
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_publ_contact_author_address     
;
Department of Chemistry
Universitat Siegen
Adolf-Reichwein Str.
FB 8 (Chemie - biologie)
Siegen
57068
GERMANY
;

_publ_section_title              
;
Self-Assembly of Heteroleptic [2x2] and [2x3] Nanogrids
;

loop_
_publ_author_name
'Michael Schmittel'
'Dieter Fenske'
'Venkateshwarlu Kalsani'
'Andreas Wiegrefe'

data_kals4
_database_code_depnum_ccdc_archive 'CCDC 222763'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H76 Br2 Cu2 F12 N8 P2'
_chemical_formula_weight         1918.49

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.446(2)
_cell_length_b                   14.079(3)
_cell_length_c                   16.801(3)
_cell_angle_alpha                84.70(3)
_cell_angle_beta                 80.32(3)
_cell_angle_gamma                88.63(3)
_cell_volume                     2425.2(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    1500
_cell_measurement_theta_min      5
_cell_measurement_theta_max      30

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             974
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
Hydrogen atoms are not included in the refinement. Chemical formula
sum and weight does not include the solvent. Unidentified solvent is
completely disordered. C49 - C56 are atoms belonging to an unidentified
solvent.
;

_diffrn_ambient_temperature      180(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  'IPDS2 STOE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19228
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.76
_diffrn_reflns_theta_max         31.75
_reflns_number_total             10608
_reflns_number_gt                8577
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE IPDS-software'
_computing_cell_refinement       'STOE IPDS-software'
_computing_data_reduction        'STOE IPDS-software'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SCHAKAL
_computing_publication_material  ?

_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^)+(0.1000P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10608
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.1084
_refine_ls_wR_factor_ref         0.3407
_refine_ls_wR_factor_gt          0.3341
_refine_ls_goodness_of_fit_ref   2.614
_refine_ls_restrained_S_all      2.614
_refine_ls_shift/su_max          2.419
_refine_ls_shift/su_mean         0.140

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 0.30726(6) 0.76681(5) 0.28894(4) 0.0352(2) Uani 1 1 d . . .
P1 P 0.3123(3) 0.27167(15) 0.25288(14) 0.0772(7) Uani 1 1 d . . .
Br1 Br -0.03357(7) 0.87413(6) 0.04727(4) 0.0618(3) Uani 1 1 d . . .
N1 N 0.4258(4) 0.7363(3) 0.3735(3) 0.0343(9) Uani 1 1 d . . .
N2 N 0.1786(4) 0.7889(3) 0.3915(3) 0.0301(9) Uani 1 1 d . . .
N3 N 0.3218(4) 0.8735(3) 0.1973(3) 0.0389(10) Uani 1 1 d . . .
N4 N 0.3119(4) 0.6844(3) 0.1954(3) 0.0339(9) Uani 1 1 d . . .
C1 C 0.6044(5) 0.6940(4) 0.2755(3) 0.0375(12) Uani 1 1 d . . .
C2 C 0.6314(5) 0.7724(5) 0.2195(4) 0.0442(13) Uani 1 1 d . . .
C3 C 0.6603(6) 0.7585(5) 0.1370(4) 0.0515(15) Uani 1 1 d . . .
C4 C 0.6663(6) 0.6684(6) 0.1096(4) 0.0546(16) Uani 1 1 d . . .
C5 C 0.6439(6) 0.5898(5) 0.1682(4) 0.0496(15) Uani 1 1 d . . .
C6 C 0.6130(5) 0.6015(4) 0.2496(4) 0.0428(13) Uani 1 1 d . . .
C7 C 0.6337(6) 0.8713(5) 0.2456(5) 0.0578(18) Uani 1 1 d . . .
C8 C 0.7007(7) 0.6546(6) 0.0224(4) 0.0653(19) Uani 1 1 d . . .
C9 C 0.5855(7) 0.5153(5) 0.3098(5) 0.0589(17) Uani 1 1 d . . .
C10 C 0.5499(5) 0.7072(4) 0.3609(3) 0.0365(11) Uani 1 1 d . . .
C11 C 0.6201(5) 0.6925(5) 0.4256(4) 0.0485(15) Uani 1 1 d . . .
C12 C 0.5591(6) 0.7002(5) 0.5035(4) 0.0477(14) Uani 1 1 d . . .
C13 C 0.4267(5) 0.7279(4) 0.5175(3) 0.0382(12) Uani 1 1 d . . .
C14 C 0.3536(6) 0.7400(4) 0.5976(4) 0.0431(13) Uani 1 1 d . . .
C15 C 0.2282(5) 0.7670(4) 0.6068(3) 0.0412(12) Uani 1 1 d . . .
C16 C 0.1625(5) 0.7857(4) 0.5367(3) 0.0348(11) Uani 1 1 d . . .
C17 C 0.0322(5) 0.8145(4) 0.5431(3) 0.0361(11) Uani 1 1 d . . .
C18 C -0.0213(5) 0.8338(4) 0.4731(3) 0.0357(11) Uani 1 1 d . . .
C19 C 0.0546(5) 0.8188(3) 0.3967(3) 0.0323(10) Uani 1 1 d . . .
C20 C 0.2300(5) 0.7750(3) 0.4595(3) 0.0305(10) Uani 1 1 d . . .
C21 C 0.3663(5) 0.7462(4) 0.4491(3) 0.0321(10) Uani 1 1 d . . .
C22 C -0.1496(5) 0.8720(4) 0.4772(4) 0.0401(12) Uani 1 1 d . . .
C23 C -0.2537(5) 0.9114(4) 0.4827(4) 0.0398(12) Uani 1 1 d . . .
C24 C -0.3782(5) 0.9562(4) 0.4910(3) 0.0368(11) Uani 1 1 d . . .
C25 C -0.4600(5) 0.9511(4) 0.5671(4) 0.0437(13) Uani 1 1 d . . .
C26 C -0.4195(5) 1.0068(4) 0.4257(4) 0.0429(13) Uani 1 1 d . . .
C27 C 0.0093(4) 0.8345(4) 0.3177(3) 0.0312(10) Uani 1 1 d . . .
C28 C -0.0062(4) 0.7532(4) 0.2775(3) 0.0323(10) Uani 1 1 d . . .
C29 C -0.0174(5) 0.7642(4) 0.1964(3) 0.0355(11) Uani 1 1 d . . .
C30 C -0.0248(5) 0.8564(5) 0.1596(3) 0.0410(12) Uani 1 1 d . . .
C31 C -0.0258(5) 0.9385(4) 0.2008(4) 0.0419(13) Uani 1 1 d . . .
C32 C -0.0021(5) 0.9255(4) 0.2822(4) 0.0373(11) Uani 1 1 d . . .
C33 C -0.0079(5) 0.6559(4) 0.3210(4) 0.0385(12) Uani 1 1 d . . .
C34 C -0.0178(6) 0.6780(4) 0.1495(4) 0.0461(13) Uani 1 1 d . . .
C35 C -0.0447(9) 1.0380(5) 0.1618(5) 0.068(2) Uani 1 1 d . . .
C36 C 0.0133(6) 1.0123(4) 0.3265(4) 0.0480(14) Uani 1 1 d . . .
C37 C 0.3133(5) 0.5890(4) 0.1946(4) 0.0446(13) Uani 1 1 d . . .
C38 C 0.3310(7) 0.5429(5) 0.1241(4) 0.0543(16) Uani 1 1 d . . .
C39 C 0.3449(7) 0.5969(5) 0.0499(4) 0.0563(17) Uani 1 1 d . . .
C40 C 0.3434(6) 0.6975(5) 0.0479(4) 0.0469(13) Uani 1 1 d . . .
C41 C 0.3588(7) 0.7576(6) -0.0251(4) 0.0591(17) Uani 1 1 d . . .
C42 C 0.3535(8) 0.8535(7) -0.0242(4) 0.067(2) Uani 1 1 d . . .
C43 C 0.3406(6) 0.8961(5) 0.0507(4) 0.0540(16) Uani 1 1 d . . .
C44 C 0.3387(8) 0.9957(6) 0.0560(6) 0.070(2) Uani 1 1 d . . .
C45 C 0.3289(8) 1.0321(5) 0.1298(5) 0.0657(19) Uani 1 1 d . . .
C46 C 0.3226(6) 0.9683(5) 0.1987(4) 0.0510(15) Uani 1 1 d . . .
C47 C 0.3296(5) 0.8396(4) 0.1237(4) 0.0400(12) Uani 1 1 d . . .
C48 C 0.3283(5) 0.7372(4) 0.1232(3) 0.0367(11) Uani 1 1 d . . .
C49 C 0.9871(9) 0.4484(6) 0.4490(6) 0.072(2) Uiso 1 1 d . . .
C50 C 1.0776(13) 0.5024(10) 0.4799(9) 0.118(4) Uiso 1 1 d . . .
C51 C 0.8749(19) 0.4482(14) 0.4652(13) 0.159(6) Uiso 1 1 d . . .
C52 C 1.2055(13) 0.4964(9) 0.4550(8) 0.111(4) Uiso 1 1 d . . .
C53 C 0.8155(10) 0.3126(7) 0.1827(7) 0.087(3) Uiso 1 1 d . . .
C54 C 0.9240(9) 0.3225(7) 0.0915(6) 0.081(2) Uiso 1 1 d . . .
C55 C 0.9702(8) 0.4468(6) 0.0587(5) 0.0649(18) Uiso 1 1 d . . .
C56 C 0.9098(5) 0.4159(4) 0.2365(4) 0.0428(12) Uiso 1 1 d . . .
F1 F 0.3994(8) 0.1782(6) 0.2510(6) 0.141(3) Uiso 1 1 d . . .
F2 F 0.3320(8) 0.2783(6) 0.1611(6) 0.142(3) Uiso 1 1 d . . .
F3 F 0.2319(6) 0.3678(5) 0.2524(4) 0.1080(19) Uiso 1 1 d . . .
F4 F 0.2581(10) 0.2634(7) 0.3555(7) 0.174(3) Uiso 1 1 d . . .
F5 F 0.1901(9) 0.2112(7) 0.2554(7) 0.172(3) Uiso 1 1 d . . .
F6 F 0.4132(11) 0.3290(8) 0.2739(7) 0.190(4) Uiso 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 0.0323(4) 0.0433(4) 0.0308(4) -0.0063(3) -0.0064(2) 0.0020(3)
P1 0.129(2) 0.0536(11) 0.0619(13) 0.0095(9) -0.0562(13) -0.0245(12)
Br1 0.0727(5) 0.0741(5) 0.0387(4) 0.0114(3) -0.0170(3) -0.0150(4)
N1 0.0270(19) 0.038(2) 0.040(2) -0.0091(19) -0.0090(17) 0.0033(16)
N2 0.0275(19) 0.031(2) 0.033(2) -0.0047(17) -0.0071(16) 0.0045(15)
N3 0.033(2) 0.036(2) 0.046(3) -0.005(2) -0.0020(18) 0.0006(17)
N4 0.031(2) 0.040(2) 0.031(2) -0.0034(18) -0.0072(16) 0.0006(17)
C1 0.025(2) 0.051(3) 0.039(3) -0.014(2) -0.005(2) 0.003(2)
C2 0.030(2) 0.053(3) 0.049(3) -0.014(3) -0.002(2) 0.001(2)
C3 0.039(3) 0.061(4) 0.054(4) -0.011(3) -0.005(3) 0.004(3)
C4 0.039(3) 0.080(5) 0.047(4) -0.019(3) -0.007(3) 0.001(3)
C5 0.039(3) 0.059(4) 0.055(4) -0.022(3) -0.009(3) 0.003(3)
C6 0.032(3) 0.048(3) 0.051(3) -0.011(3) -0.009(2) 0.004(2)
C7 0.048(3) 0.038(3) 0.084(5) -0.010(3) 0.000(3) -0.005(3)
C8 0.064(4) 0.093(6) 0.040(4) -0.019(4) -0.005(3) 0.002(4)
C9 0.063(4) 0.048(4) 0.064(4) -0.006(3) -0.008(3) 0.000(3)
C10 0.029(2) 0.039(3) 0.044(3) -0.010(2) -0.008(2) 0.003(2)
C11 0.031(3) 0.069(4) 0.050(3) -0.018(3) -0.014(2) 0.011(3)
C12 0.040(3) 0.061(4) 0.046(3) -0.010(3) -0.017(2) 0.009(3)
C13 0.034(3) 0.048(3) 0.036(3) -0.012(2) -0.013(2) 0.002(2)
C14 0.049(3) 0.048(3) 0.035(3) -0.006(2) -0.016(2) 0.006(2)
C15 0.046(3) 0.046(3) 0.033(3) -0.009(2) -0.008(2) 0.001(2)
C16 0.039(3) 0.031(3) 0.035(3) -0.006(2) -0.006(2) 0.004(2)
C17 0.034(2) 0.034(3) 0.039(3) -0.007(2) 0.000(2) 0.005(2)
C18 0.033(2) 0.037(3) 0.037(3) -0.008(2) -0.004(2) 0.006(2)
C19 0.030(2) 0.028(2) 0.040(3) -0.007(2) -0.006(2) 0.0044(18)
C20 0.031(2) 0.029(2) 0.032(2) -0.0026(19) -0.0071(19) 0.0000(18)
C21 0.030(2) 0.035(3) 0.034(3) -0.009(2) -0.0082(19) 0.0042(19)
C22 0.034(3) 0.040(3) 0.045(3) -0.007(2) 0.000(2) 0.008(2)
C23 0.035(3) 0.040(3) 0.044(3) -0.011(2) -0.003(2) 0.005(2)
C24 0.028(2) 0.038(3) 0.044(3) -0.009(2) -0.003(2) 0.004(2)
C25 0.039(3) 0.051(3) 0.039(3) -0.003(3) -0.003(2) 0.012(2)
C26 0.040(3) 0.048(3) 0.039(3) -0.007(2) -0.001(2) 0.009(2)
C27 0.024(2) 0.032(2) 0.037(3) -0.002(2) -0.0042(18) 0.0013(17)
C28 0.025(2) 0.035(3) 0.038(3) -0.004(2) -0.0095(19) 0.0029(18)
C29 0.033(2) 0.040(3) 0.036(3) -0.005(2) -0.010(2) 0.000(2)
C30 0.039(3) 0.056(3) 0.029(3) 0.004(2) -0.011(2) -0.005(2)
C31 0.040(3) 0.036(3) 0.047(3) 0.006(2) -0.007(2) -0.001(2)
C32 0.031(2) 0.038(3) 0.042(3) -0.002(2) -0.004(2) 0.003(2)
C33 0.038(3) 0.031(3) 0.046(3) 0.000(2) -0.008(2) 0.001(2)
C34 0.050(3) 0.047(3) 0.046(3) -0.013(3) -0.016(3) 0.002(2)
C35 0.088(5) 0.042(4) 0.073(5) 0.019(3) -0.022(4) 0.004(3)
C36 0.051(3) 0.035(3) 0.057(4) -0.010(3) -0.002(3) 0.000(2)
C37 0.040(3) 0.042(3) 0.055(4) -0.009(3) -0.012(3) -0.005(2)
C38 0.061(4) 0.050(4) 0.055(4) -0.023(3) -0.009(3) -0.008(3)
C39 0.068(4) 0.063(4) 0.042(3) -0.020(3) -0.011(3) -0.014(3)
C40 0.046(3) 0.057(4) 0.040(3) -0.011(3) -0.009(2) -0.005(3)
C41 0.061(4) 0.080(5) 0.037(3) -0.008(3) -0.011(3) -0.008(3)
C42 0.073(5) 0.094(6) 0.034(3) 0.011(4) -0.011(3) -0.017(4)
C43 0.050(3) 0.057(4) 0.052(4) 0.008(3) -0.005(3) -0.002(3)
C44 0.072(5) 0.062(5) 0.070(5) 0.022(4) -0.009(4) -0.011(4)
C45 0.082(5) 0.042(4) 0.068(5) 0.003(3) -0.003(4) -0.006(3)
C46 0.049(3) 0.044(3) 0.058(4) -0.006(3) -0.002(3) 0.000(3)
C47 0.034(3) 0.044(3) 0.041(3) 0.002(2) -0.005(2) -0.001(2)
C48 0.028(2) 0.047(3) 0.035(3) -0.004(2) -0.007(2) -0.002(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 2.031(4) . ?
Cu1 N3 2.039(5) . ?
Cu1 N1 2.047(4) . ?
Cu1 N2 2.043(4) . ?
P1 F6 1.452(11) . ?
P1 F2 1.516(9) . ?
P1 F5 1.544(10) . ?
P1 F3 1.576(7) . ?
P1 F1 1.582(9) . ?
P1 F4 1.716(11) . ?
Br1 C30 1.898(6) . ?
N1 C10 1.339(6) . ?
N1 C21 1.334(7) . ?
N2 C19 1.344(6) . ?
N2 C20 1.338(7) . ?
N3 C46 1.337(8) . ?
N3 C47 1.354(8) . ?
N4 C37 1.344(7) . ?
N4 C48 1.350(7) . ?
C1 C2 1.385(9) . ?
C1 C6 1.407(8) . ?
C1 C10 1.479(8) . ?
C2 C3 1.398(9) . ?
C2 C7 1.500(9) . ?
C3 C4 1.386(10) . ?
C4 C5 1.408(10) . ?
C4 C8 1.478(9) . ?
C5 C6 1.376(9) . ?
C6 C9 1.506(10) . ?
C10 C11 1.408(8) . ?
C11 C12 1.367(9) . ?
C12 C13 1.415(8) . ?
C13 C21 1.402(7) . ?
C13 C14 1.454(8) . ?
C14 C15 1.342(8) . ?
C15 C16 1.460(8) . ?
C16 C20 1.388(7) . ?
C16 C17 1.400(7) . ?
C17 C18 1.387(8) . ?
C18 C19 1.421(7) . ?
C18 C22 1.426(7) . ?
C19 C27 1.479(7) . ?
C20 C21 1.458(6) . ?
C22 C23 1.202(8) . ?
C23 C24 1.423(7) . ?
C24 C25 1.410(8) . ?
C24 C26 1.376(8) . ?
C25 C26 1.370(7) 2_476 ?
C26 C25 1.370(7) 2_476 ?
C27 C32 1.373(7) . ?
C27 C28 1.408(7) . ?
C28 C29 1.382(7) . ?
C28 C33 1.491(7) . ?
C29 C30 1.392(8) . ?
C29 C34 1.508(8) . ?
C30 C31 1.399(9) . ?
C31 C32 1.426(8) . ?
C31 C35 1.514(8) . ?
C32 C36 1.513(8) . ?
C37 C38 1.386(9) . ?
C38 C39 1.386(10) . ?
C39 C40 1.413(10) . ?
C40 C48 1.413(8) . ?
C40 C41 1.414(10) . ?
C41 C42 1.351(11) . ?
C42 C43 1.429(11) . ?
C43 C47 1.389(9) . ?
C43 C44 1.412(11) . ?
C44 C45 1.373(12) . ?
C45 C46 1.392(10) . ?
C47 C48 1.443(8) . ?
C49 C51 1.158(19) . ?
C49 C50 1.491(16) 2_766 ?
C49 C50 1.419(16) . ?
C50 C52 1.334(16) . ?
C50 C51 1.37(2) 2_766 ?
C50 C49 1.491(16) 2_766 ?
C50 C50 1.65(3) 2_766 ?
C51 C50 1.37(2) 2_766 ?
C51 C52 1.70(2) 2_766 ?
C52 C51 1.70(2) 2_766 ?
C53 C54 1.743(15) . ?
C54 C55 1.836(13) . ?

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 N3 82.00(19) . . ?
N4 Cu1 N1 120.58(17) . . ?
N3 Cu1 N1 129.03(18) . . ?
N4 Cu1 N2 135.46(17) . . ?
N3 Cu1 N2 116.42(17) . . ?
N1 Cu1 N2 80.56(17) . . ?
F6 P1 F2 106.4(6) . . ?
F6 P1 F5 164.3(6) . . ?
F2 P1 F5 89.0(5) . . ?
F6 P1 F3 84.6(5) . . ?
F2 P1 F3 90.1(4) . . ?
F5 P1 F3 92.5(5) . . ?
F6 P1 F1 93.2(6) . . ?
F2 P1 F1 88.6(5) . . ?
F5 P1 F1 90.2(5) . . ?
F3 P1 F1 177.0(4) . . ?
F6 P1 F4 83.0(6) . . ?
F2 P1 F4 168.7(5) . . ?
F5 P1 F4 81.3(5) . . ?
F3 P1 F4 84.5(4) . . ?
F1 P1 F4 97.2(5) . . ?
C10 N1 C21 119.3(5) . . ?
C10 N1 Cu1 127.7(4) . . ?
C21 N1 Cu1 113.0(3) . . ?
C19 N2 C20 118.8(4) . . ?
C19 N2 Cu1 127.5(4) . . ?
C20 N2 Cu1 113.6(3) . . ?
C46 N3 C47 116.9(5) . . ?
C46 N3 Cu1 130.9(4) . . ?
C47 N3 Cu1 112.2(4) . . ?
C37 N4 C48 117.5(5) . . ?
C37 N4 Cu1 130.5(4) . . ?
C48 N4 Cu1 111.7(4) . . ?
C2 C1 C6 120.1(5) . . ?
C2 C1 C10 120.3(5) . . ?
C6 C1 C10 119.1(5) . . ?
C1 C2 C3 119.1(6) . . ?
C1 C2 C7 121.4(6) . . ?
C3 C2 C7 119.6(6) . . ?
C4 C3 C2 122.1(7) . . ?
C3 C4 C5 117.5(6) . . ?
C3 C4 C8 121.5(7) . . ?
C5 C4 C8 121.0(7) . . ?
C6 C5 C4 121.7(6) . . ?
C5 C6 C1 119.5(6) . . ?
C5 C6 C9 119.7(6) . . ?
C1 C6 C9 120.8(6) . . ?
N1 C10 C11 120.8(5) . . ?
N1 C10 C1 114.8(5) . . ?
C11 C10 C1 124.4(5) . . ?
C12 C11 C10 120.2(5) . . ?
C11 C12 C13 119.2(5) . . ?
C21 C13 C12 116.8(5) . . ?
C21 C13 C14 119.7(5) . . ?
C12 C13 C14 123.5(5) . . ?
C15 C14 C13 120.6(5) . . ?
C14 C15 C16 120.9(5) . . ?
C20 C16 C17 117.2(5) . . ?
C20 C16 C15 119.7(5) . . ?
C17 C16 C15 123.1(5) . . ?
C18 C17 C16 119.2(5) . . ?
C17 C18 C19 119.5(4) . . ?
C17 C18 C22 120.4(5) . . ?
C19 C18 C22 120.0(5) . . ?
N2 C19 C18 120.6(5) . . ?
N2 C19 C27 114.1(4) . . ?
C18 C19 C27 125.3(4) . . ?
N2 C20 C16 124.6(4) . . ?
N2 C20 C21 115.8(4) . . ?
C16 C20 C21 119.6(5) . . ?
N1 C21 C13 123.6(4) . . ?
N1 C21 C20 116.9(4) . . ?
C13 C21 C20 119.4(5) . . ?
C23 C22 C18 174.2(6) . . ?
C22 C23 C24 178.5(7) . . ?
C25 C24 C26 119.0(5) . . ?
C25 C24 C23 120.1(5) . . ?
C26 C24 C23 120.9(5) . . ?
C26 C25 C24 119.8(5) 2_476 . ?
C25 C26 C24 121.2(5) 2_476 . ?
C32 C27 C28 122.4(5) . . ?
C32 C27 C19 120.1(5) . . ?
C28 C27 C19 117.1(4) . . ?
C29 C28 C27 119.2(5) . . ?
C29 C28 C33 120.0(5) . . ?
C27 C28 C33 120.8(5) . . ?
C28 C29 C30 118.1(5) . . ?
C28 C29 C34 120.2(5) . . ?
C30 C29 C34 121.6(5) . . ?
C29 C30 C31 123.7(5) . . ?
C29 C30 Br1 119.2(4) . . ?
C31 C30 Br1 117.1(4) . . ?
C32 C31 C30 116.8(5) . . ?
C32 C31 C35 119.9(6) . . ?
C30 C31 C35 123.2(6) . . ?
C27 C32 C31 119.0(5) . . ?
C27 C32 C36 121.8(5) . . ?
C31 C32 C36 119.2(5) . . ?
N4 C37 C38 123.6(6) . . ?
C39 C38 C37 119.1(6) . . ?
C38 C39 C40 119.3(6) . . ?
C48 C40 C39 117.0(6) . . ?
C48 C40 C41 120.2(6) . . ?
C39 C40 C41 122.8(6) . . ?
C42 C41 C40 120.8(6) . . ?
C41 C42 C43 120.4(7) . . ?
C47 C43 C44 116.1(7) . . ?
C47 C43 C42 120.5(7) . . ?
C44 C43 C42 123.4(7) . . ?
C45 C44 C43 120.5(7) . . ?
C46 C45 C44 118.2(7) . . ?
N3 C46 C45 123.6(7) . . ?
N3 C47 C43 124.6(6) . . ?
N3 C47 C48 116.2(5) . . ?
C43 C47 C48 119.2(6) . . ?
N4 C48 C40 123.5(5) . . ?
N4 C48 C47 117.7(5) . . ?
C40 C48 C47 118.8(5) . . ?
C51 C49 C50 60.6(11) . 2_766 ?
C51 C49 C50 128.8(14) . . ?
C50 C49 C50 69.0(10) 2_766 . ?
C52 C50 C51 78.0(12) . 2_766 ?
C52 C50 C49 125.6(13) . 2_766 ?
C51 C50 C49 47.6(10) 2_766 2_766 ?
C52 C50 C49 122.6(13) . . ?
C51 C50 C49 157.2(15) 2_766 . ?
C49 C50 C49 111.0(10) 2_766 . ?
C52 C50 C50 172.0(17) . 2_766 ?
C51 C50 C50 100.6(16) 2_766 2_766 ?
C49 C50 C50 53.4(9) 2_766 2_766 ?
C49 C50 C50 57.6(9) . 2_766 ?
C49 C51 C50 71.8(13) . 2_766 ?
C49 C51 C52 121.9(17) . 2_766 ?
C50 C51 C52 50.1(10) 2_766 2_766 ?
C50 C52 C51 51.9(10) . 2_766 ?
C53 C54 C55 112.0(7) . . ?

_diffrn_measured_fraction_theta_max 0.643
_diffrn_reflns_theta_full        31.75
_diffrn_measured_fraction_theta_full 0.643
_refine_diff_density_max         2.777
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.189