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


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Subrata Mukhopadhyay'
_publ_contact_author_email       
'smukhopadhyay@chemistry.jdvu.ac.in, ju_subrata@yahoo.co.in'
loop_
_publ_author_name
'Monojit Mitra'
'Prankrishna Manna'
'Saikat Seth'
'Amrita Das'
'Joanne Meredith'
'Madeleine Helliwell'
'Antonio Bauza'
'Somnath Ray Choudhury'
'Antonio Frontera'
'Subrata Mukhopadhyay'

data_m18abs
#TrackingRef '882273.txt'

_database_code_depnum_ccdc_archive 'CCDC 882273'
#TrackingRef 'm18abs.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H12 Cu2 O18, 6(C5 H7 N2), 2(F6 P)'
_chemical_formula_sum            'C42 H54 Cu2 F12 N12 O18 P2'
_chemical_formula_weight         1431.99

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_HALL  -P1

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

_cell_length_a                   9.8116(9)
_cell_length_b                   9.9911(9)
_cell_length_c                   15.5601(14)
_cell_angle_alpha                81.1170(10)
_cell_angle_beta                 84.0350(10)
_cell_angle_gamma                70.1910(10)
_cell_volume                     1415.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5751
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             730
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10444
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         26.39
_reflns_number_total             5634
_reflns_number_gt                4595
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0565P)^2^+0.5649P] 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         5634
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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 1.0000 0.0000 1.0000 0.01615(11) Uani 1 2 d S . .
Cu2 Cu 0.5000 0.5000 1.0000 0.01642(11) Uani 1 2 d S . .
O1 O 0.86635(16) 0.00048(18) 0.91730(10) 0.0189(3) Uani 1 1 d . . .
O2 O 0.65348(17) 0.01210(18) 0.87595(11) 0.0215(4) Uani 1 1 d . . .
O3 O 0.61712(16) 0.25762(17) 1.10045(11) 0.0188(3) Uani 1 1 d . . .
O4 O 0.84563(16) 0.14134(17) 1.06168(10) 0.0178(3) Uani 1 1 d . . .
O5 O 1.0596(2) 0.19384(19) 0.89989(12) 0.0222(4) Uani 1 1 d . . .
H4A H 1.131(4) 0.219(4) 0.898(2) 0.041(9) Uiso 1 1 d . . .
H4B H 0.999(4) 0.271(4) 0.897(2) 0.046(10) Uiso 1 1 d . . .
O6 O 0.55228(16) 0.60723(17) 1.07979(10) 0.0171(3) Uani 1 1 d . . .
O7 O 0.68649(17) 0.72753(17) 1.11540(11) 0.0203(3) Uani 1 1 d . . .
O8 O 0.89650(17) 0.48213(18) 0.89825(11) 0.0220(4) Uani 1 1 d . . .
O9 O 0.68575(17) 0.45304(17) 0.93883(11) 0.0190(3) Uani 1 1 d . . .
C1 C 0.7283(2) 0.0242(2) 0.93085(15) 0.0167(5) Uani 1 1 d . . .
C2 C 0.6574(2) 0.0649(2) 1.01864(15) 0.0165(4) Uani 1 1 d . . .
H2A H 0.5520 0.1120 1.0115 0.020 Uiso 1 1 calc R . .
H2B H 0.6696 -0.0247 1.0590 0.020 Uiso 1 1 calc R . .
C3 C 0.7104(2) 0.1622(2) 1.06218(15) 0.0165(4) Uani 1 1 d . . .
C4 C 0.6513(2) 0.6656(2) 1.06210(15) 0.0174(5) Uani 1 1 d . . .
C5 C 0.7251(2) 0.6649(2) 0.97157(16) 0.0195(5) Uani 1 1 d . . .
H5B H 0.8112 0.6949 0.9726 0.023 Uiso 1 1 calc R . .
H5A H 0.6576 0.7379 0.9313 0.023 Uiso 1 1 calc R . .
C6 C 0.7733(2) 0.5231(2) 0.93458(15) 0.0169(5) Uani 1 1 d . . .
N1 N -0.0134(2) 0.9745(2) 0.75411(14) 0.0204(4) Uani 1 1 d . . .
H1 H -0.048(3) 0.981(3) 0.799(2) 0.023(8) Uiso 1 1 d . . .
N2 N -0.1865(2) 0.8785(3) 0.73010(16) 0.0270(5) Uani 1 1 d . . .
H2C H -0.231(3) 0.905(3) 0.773(2) 0.025(8) Uiso 1 1 d . . .
H2D H -0.229(3) 0.851(3) 0.694(2) 0.035(8) Uiso 1 1 d . . .
C7 C -0.0687(3) 0.9131(3) 0.70163(15) 0.0210(5) Uani 1 1 d . . .
C8 C 0.0032(3) 0.8885(3) 0.61895(16) 0.0236(5) Uani 1 1 d . . .
H8 H -0.0321 0.8453 0.5799 0.028 Uiso 1 1 calc R . .
C9 C 0.1237(3) 0.9277(3) 0.59602(16) 0.0254(5) Uani 1 1 d . . .
H9 H 0.1721 0.9112 0.5406 0.030 Uiso 1 1 calc R . .
C10 C 0.1780(3) 0.9923(3) 0.65307(17) 0.0253(5) Uani 1 1 d . . .
H10 H 0.2619 1.0196 0.6369 0.030 Uiso 1 1 calc R . .
C11 C 0.1065(3) 1.0139(3) 0.73161(16) 0.0226(5) Uani 1 1 d . . .
H11 H 0.1405 1.0571 0.7714 0.027 Uiso 1 1 calc R . .
N3 N 0.6395(2) 0.3137(2) 0.76395(14) 0.0237(5) Uani 1 1 d . . .
H3 H 0.590(3) 0.324(3) 0.811(2) 0.023(7) Uiso 1 1 d . . .
N4 N 0.4751(2) 0.2168(3) 0.72477(16) 0.0286(5) Uani 1 1 d . . .
H4C H 0.430(4) 0.225(4) 0.775(2) 0.041(9) Uiso 1 1 d . . .
H4D H 0.436(4) 0.195(3) 0.687(2) 0.035(9) Uiso 1 1 d . . .
C12 C 0.5916(3) 0.2561(3) 0.70443(16) 0.0228(5) Uani 1 1 d . . .
C13 C 0.6704(3) 0.2413(3) 0.62284(17) 0.0255(5) Uani 1 1 d . . .
H13 H 0.6402 0.2021 0.5793 0.031 Uiso 1 1 calc R . .
C14 C 0.7895(3) 0.2835(3) 0.60724(17) 0.0276(6) Uani 1 1 d . . .
H14 H 0.8417 0.2741 0.5523 0.033 Uiso 1 1 calc R . .
C15 C 0.8369(3) 0.3409(3) 0.67094(18) 0.0282(6) Uani 1 1 d . . .
H15 H 0.9207 0.3696 0.6599 0.034 Uiso 1 1 calc R . .
C16 C 0.7597(3) 0.3543(3) 0.74834(17) 0.0264(5) Uani 1 1 d . . .
H16 H 0.7900 0.3925 0.7923 0.032 Uiso 1 1 calc R . .
N5 N 0.7108(2) 0.3573(2) 0.22833(13) 0.0179(4) Uani 1 1 d . . .
H5 H 0.680(3) 0.325(3) 0.1868(18) 0.022(7) Uiso 1 1 d . . .
N6 N 0.8991(2) 0.3742(2) 0.13041(14) 0.0206(4) Uani 1 1 d . . .
H6A H 0.966(4) 0.406(3) 0.121(2) 0.035(9) Uiso 1 1 d . . .
H6B H 0.885(4) 0.316(4) 0.107(2) 0.038(9) Uiso 1 1 d . . .
C17 C 0.8298(2) 0.3975(2) 0.20734(15) 0.0173(5) Uani 1 1 d . . .
C18 C 0.8731(3) 0.4636(3) 0.26937(16) 0.0221(5) Uani 1 1 d . . .
H18 H 0.9551 0.4948 0.2567 0.027 Uiso 1 1 calc R . .
C19 C 0.7960(3) 0.4817(3) 0.34715(17) 0.0249(5) Uani 1 1 d . . .
H19 H 0.8253 0.5252 0.3888 0.030 Uiso 1 1 calc R . .
C20 C 0.6735(3) 0.4370(3) 0.36679(17) 0.0248(5) Uani 1 1 d . . .
H20 H 0.6201 0.4495 0.4212 0.030 Uiso 1 1 calc R . .
C21 C 0.6337(3) 0.3755(3) 0.30584(16) 0.0215(5) Uani 1 1 d . . .
H21 H 0.5511 0.3449 0.3176 0.026 Uiso 1 1 calc R . .
P1 P 0.66734(7) 0.75034(7) 0.53917(4) 0.02298(15) Uani 1 1 d . . .
F1 F 0.49896(17) 0.83052(18) 0.55644(11) 0.0373(4) Uani 1 1 d . . .
F2 F 0.70137(17) 0.89456(16) 0.54508(10) 0.0308(3) Uani 1 1 d . . .
F3 F 0.68497(19) 0.70577(17) 0.64221(10) 0.0359(4) Uani 1 1 d . . .
F4 F 0.83653(18) 0.6696(2) 0.52141(13) 0.0455(5) Uani 1 1 d . . .
F5 F 0.63410(18) 0.60592(17) 0.53354(10) 0.0347(4) Uani 1 1 d . . .
F6 F 0.6502(2) 0.7942(2) 0.43640(10) 0.0397(4) 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 0.00989(19) 0.0199(2) 0.0191(2) -0.00861(15) -0.00082(14) -0.00276(15)
Cu2 0.01181(19) 0.0197(2) 0.0200(2) -0.00712(15) 0.00219(14) -0.00706(15)
O1 0.0121(7) 0.0256(9) 0.0196(8) -0.0078(7) -0.0006(6) -0.0049(6)
O2 0.0141(8) 0.0288(9) 0.0234(9) -0.0077(7) -0.0037(6) -0.0067(7)
O3 0.0127(8) 0.0209(8) 0.0228(9) -0.0087(7) 0.0015(6) -0.0038(6)
O4 0.0117(7) 0.0192(8) 0.0234(9) -0.0083(7) -0.0004(6) -0.0042(6)
O5 0.0152(8) 0.0175(9) 0.0346(10) -0.0048(7) -0.0012(7) -0.0057(7)
O6 0.0142(8) 0.0195(8) 0.0199(8) -0.0053(6) 0.0007(6) -0.0078(6)
O7 0.0166(8) 0.0207(8) 0.0261(9) -0.0075(7) -0.0003(6) -0.0078(7)
O8 0.0148(8) 0.0206(8) 0.0320(10) -0.0104(7) 0.0063(7) -0.0066(7)
O9 0.0154(8) 0.0194(8) 0.0243(9) -0.0067(7) 0.0027(6) -0.0078(6)
C1 0.0147(11) 0.0129(10) 0.0217(12) -0.0025(9) -0.0006(9) -0.0032(8)
C2 0.0116(10) 0.0162(11) 0.0224(12) -0.0048(9) -0.0003(8) -0.0048(8)
C3 0.0161(11) 0.0162(11) 0.0159(11) -0.0015(8) -0.0008(8) -0.0038(9)
C4 0.0125(10) 0.0132(10) 0.0246(12) -0.0037(9) -0.0011(9) -0.0014(8)
C5 0.0160(11) 0.0170(11) 0.0258(12) -0.0048(9) 0.0038(9) -0.0064(9)
C6 0.0150(11) 0.0168(11) 0.0185(11) -0.0031(9) -0.0012(8) -0.0044(9)
N1 0.0212(10) 0.0225(11) 0.0161(11) -0.0044(8) 0.0015(8) -0.0052(8)
N2 0.0243(11) 0.0382(13) 0.0228(12) -0.0127(10) 0.0015(9) -0.0126(10)
C7 0.0194(12) 0.0218(12) 0.0201(12) -0.0025(9) -0.0037(9) -0.0038(9)
C8 0.0237(12) 0.0255(13) 0.0207(12) -0.0074(10) -0.0023(10) -0.0045(10)
C9 0.0288(13) 0.0255(13) 0.0189(12) -0.0038(10) 0.0031(10) -0.0059(10)
C10 0.0254(13) 0.0242(13) 0.0264(13) -0.0014(10) 0.0017(10) -0.0102(10)
C11 0.0240(12) 0.0209(12) 0.0238(13) -0.0035(10) -0.0021(10) -0.0081(10)
N3 0.0236(11) 0.0230(11) 0.0209(11) -0.0059(9) -0.0011(9) -0.0018(9)
N4 0.0234(11) 0.0405(14) 0.0227(12) -0.0075(10) -0.0010(9) -0.0104(10)
C12 0.0193(12) 0.0213(12) 0.0243(13) -0.0028(10) -0.0051(9) -0.0009(9)
C13 0.0246(13) 0.0273(13) 0.0243(13) -0.0074(10) -0.0035(10) -0.0056(10)
C14 0.0301(14) 0.0276(13) 0.0239(13) -0.0053(10) 0.0027(10) -0.0082(11)
C15 0.0275(13) 0.0273(14) 0.0310(14) -0.0041(11) -0.0021(11) -0.0103(11)
C16 0.0285(13) 0.0241(13) 0.0268(13) -0.0066(10) -0.0050(10) -0.0062(11)
N5 0.0167(9) 0.0191(10) 0.0196(10) -0.0047(8) 0.0001(8) -0.0072(8)
N6 0.0192(10) 0.0231(11) 0.0242(11) -0.0080(9) 0.0031(8) -0.0119(9)
C17 0.0164(11) 0.0129(10) 0.0224(12) -0.0023(9) -0.0001(9) -0.0049(9)
C18 0.0200(12) 0.0219(12) 0.0276(13) -0.0065(10) 0.0001(10) -0.0100(10)
C19 0.0262(13) 0.0254(13) 0.0253(13) -0.0103(10) -0.0028(10) -0.0078(10)
C20 0.0249(13) 0.0261(13) 0.0229(13) -0.0067(10) 0.0041(10) -0.0076(10)
C21 0.0180(11) 0.0202(12) 0.0246(12) -0.0020(9) 0.0029(9) -0.0055(9)
P1 0.0244(3) 0.0275(3) 0.0208(3) -0.0059(3) 0.0000(2) -0.0125(3)
F1 0.0253(8) 0.0358(9) 0.0483(10) -0.0029(7) 0.0027(7) -0.0090(7)
F2 0.0409(9) 0.0311(8) 0.0281(8) -0.0042(6) -0.0036(7) -0.0213(7)
F3 0.0554(11) 0.0357(9) 0.0240(8) -0.0013(7) -0.0089(7) -0.0236(8)
F4 0.0257(9) 0.0495(11) 0.0618(12) -0.0213(9) 0.0039(8) -0.0087(8)
F5 0.0459(10) 0.0320(9) 0.0343(9) -0.0096(7) -0.0034(7) -0.0209(7)
F6 0.0574(11) 0.0563(11) 0.0207(8) -0.0018(7) -0.0050(7) -0.0389(9)

_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 O1 1.9287(15) 2_757 ?
Cu1 O1 1.9287(15) . ?
Cu1 O4 1.9688(15) 2_757 ?
Cu1 O4 1.9689(15) . ?
Cu1 O5 2.4830(18) . ?
Cu1 O5 2.4830(18) 2_757 ?
Cu2 O9 1.9093(15) . ?
Cu2 O9 1.9093(15) 2_667 ?
Cu2 O6 1.9667(15) . ?
Cu2 O6 1.9667(15) 2_667 ?
Cu2 O3 2.6355(17) 2_667 ?
Cu2 O3 2.6355(17) . ?
O1 C1 1.294(3) . ?
O2 C1 1.227(3) . ?
O3 C3 1.254(3) . ?
O4 C3 1.271(3) . ?
O5 H4A 0.82(4) . ?
O5 H4B 0.80(4) . ?
O6 C4 1.280(3) . ?
O7 C4 1.246(3) . ?
O8 C6 1.242(3) . ?
O9 C6 1.271(3) . ?
C1 C2 1.516(3) . ?
C2 C3 1.514(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.515(3) . ?
C5 C6 1.518(3) . ?
C5 H5B 0.9900 . ?
C5 H5A 0.9900 . ?
N1 C7 1.346(3) . ?
N1 C11 1.359(3) . ?
N1 H1 0.74(3) . ?
N2 C7 1.330(3) . ?
N2 H2C 0.79(3) . ?
N2 H2D 0.86(3) . ?
C7 C8 1.416(3) . ?
C8 C9 1.364(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.354(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
N3 C12 1.359(3) . ?
N3 C16 1.360(3) . ?
N3 H3 0.83(3) . ?
N4 C12 1.323(3) . ?
N4 H4C 0.85(4) . ?
N4 H4D 0.83(3) . ?
C12 C13 1.417(4) . ?
C13 C14 1.358(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.354(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N5 C17 1.352(3) . ?
N5 C21 1.358(3) . ?
N5 H5 0.89(3) . ?
N6 C17 1.326(3) . ?
N6 H6A 0.81(3) . ?
N6 H6B 0.79(3) . ?
C17 C18 1.421(3) . ?
C18 C19 1.362(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.361(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
P1 F1 1.5877(17) . ?
P1 F4 1.5965(17) . ?
P1 F5 1.6000(16) . ?
P1 F6 1.6022(17) . ?
P1 F2 1.6030(16) . ?
P1 F3 1.6075(16) . ?

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
O1 Cu1 O1 180.0 2_757 . ?
O1 Cu1 O4 91.21(6) 2_757 2_757 ?
O1 Cu1 O4 88.79(6) . 2_757 ?
O1 Cu1 O4 88.79(6) 2_757 . ?
O1 Cu1 O4 91.21(6) . . ?
O4 Cu1 O4 179.999(1) 2_757 . ?
O1 Cu1 O5 91.62(7) 2_757 . ?
O1 Cu1 O5 88.38(7) . . ?
O4 Cu1 O5 88.72(6) 2_757 . ?
O4 Cu1 O5 91.28(6) . . ?
O1 Cu1 O5 88.38(7) 2_757 2_757 ?
O1 Cu1 O5 91.62(7) . 2_757 ?
O4 Cu1 O5 91.28(6) 2_757 2_757 ?
O4 Cu1 O5 88.72(6) . 2_757 ?
O5 Cu1 O5 180.0 . 2_757 ?
O9 Cu2 O9 179.999(1) . 2_667 ?
O9 Cu2 O6 93.55(7) . . ?
O9 Cu2 O6 86.45(6) 2_667 . ?
O9 Cu2 O6 86.45(6) . 2_667 ?
O9 Cu2 O6 93.55(7) 2_667 2_667 ?
O6 Cu2 O6 180.0 . 2_667 ?
O9 Cu2 O3 95.58(6) . 2_667 ?
O9 Cu2 O3 84.42(6) 2_667 2_667 ?
O6 Cu2 O3 89.53(6) . 2_667 ?
O6 Cu2 O3 90.47(6) 2_667 2_667 ?
O9 Cu2 O3 84.42(6) . . ?
O9 Cu2 O3 95.58(6) 2_667 . ?
O6 Cu2 O3 90.47(6) . . ?
O6 Cu2 O3 89.53(6) 2_667 . ?
O3 Cu2 O3 179.999(2) 2_667 . ?
C1 O1 Cu1 127.07(15) . . ?
C3 O3 Cu2 114.64(14) . . ?
C3 O4 Cu1 125.94(14) . . ?
Cu1 O5 H4A 129(2) . . ?
Cu1 O5 H4B 116(3) . . ?
H4A O5 H4B 98(3) . . ?
C4 O6 Cu2 124.13(14) . . ?
C6 O9 Cu2 125.27(15) . . ?
O2 C1 O1 122.4(2) . . ?
O2 C1 C2 118.9(2) . . ?
O1 C1 C2 118.63(19) . . ?
C3 C2 C1 117.90(19) . . ?
C3 C2 H2A 107.8 . . ?
C1 C2 H2A 107.8 . . ?
C3 C2 H2B 107.8 . . ?
C1 C2 H2B 107.8 . . ?
H2A C2 H2B 107.2 . . ?
O3 C3 O4 122.7(2) . . ?
O3 C3 C2 117.54(19) . . ?
O4 C3 C2 119.66(19) . . ?
O7 C4 O6 122.7(2) . . ?
O7 C4 C5 118.3(2) . . ?
O6 C4 C5 118.9(2) . . ?
C4 C5 C6 116.07(19) . . ?
C4 C5 H5B 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C4 C5 H5A 108.3 . . ?
C6 C5 H5A 108.3 . . ?
H5B C5 H5A 107.4 . . ?
O8 C6 O9 122.2(2) . . ?
O8 C6 C5 118.2(2) . . ?
O9 C6 C5 119.48(19) . . ?
C7 N1 C11 123.4(2) . . ?
C7 N1 H1 117(2) . . ?
C11 N1 H1 120(2) . . ?
C7 N2 H2C 121(2) . . ?
C7 N2 H2D 119(2) . . ?
H2C N2 H2D 118(3) . . ?
N2 C7 N1 118.6(2) . . ?
N2 C7 C8 123.8(2) . . ?
N1 C7 C8 117.6(2) . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 121.3(2) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 117.8(2) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 N1 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
N1 C11 H11 119.7 . . ?
C12 N3 C16 122.6(2) . . ?
C12 N3 H3 116(2) . . ?
C16 N3 H3 121(2) . . ?
C12 N4 H4C 122(2) . . ?
C12 N4 H4D 121(2) . . ?
H4C N4 H4D 117(3) . . ?
N4 C12 N3 119.2(2) . . ?
N4 C12 C13 123.2(2) . . ?
N3 C12 C13 117.6(2) . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C15 C16 N3 120.9(2) . . ?
C15 C16 H16 119.6 . . ?
N3 C16 H16 119.6 . . ?
C17 N5 C21 122.9(2) . . ?
C17 N5 H5 116.4(18) . . ?
C21 N5 H5 120.5(18) . . ?
C17 N6 H6A 113(2) . . ?
C17 N6 H6B 117(2) . . ?
H6A N6 H6B 128(3) . . ?
N6 C17 N5 118.7(2) . . ?
N6 C17 C18 123.6(2) . . ?
N5 C17 C18 117.7(2) . . ?
C19 C18 C17 119.5(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 121.0(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 118.3(2) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
N5 C21 C20 120.6(2) . . ?
N5 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
F1 P1 F4 179.76(11) . . ?
F1 P1 F5 89.68(9) . . ?
F4 P1 F5 90.20(10) . . ?
F1 P1 F6 90.05(10) . . ?
F4 P1 F6 89.74(10) . . ?
F5 P1 F6 89.96(9) . . ?
F1 P1 F2 90.54(9) . . ?
F4 P1 F2 89.58(9) . . ?
F5 P1 F2 179.70(10) . . ?
F6 P1 F2 90.23(9) . . ?
F1 P1 F3 90.13(10) . . ?
F4 P1 F3 90.08(10) . . ?
F5 P1 F3 89.93(9) . . ?
F6 P1 F3 179.79(13) . . ?
F2 P1 F3 89.88(8) . . ?

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
O1 Cu1 O1 C1 151(100) 2_757 . . . ?
O4 Cu1 O1 C1 150.24(19) 2_757 . . . ?
O4 Cu1 O1 C1 -29.76(19) . . . . ?
O5 Cu1 O1 C1 -121.00(19) . . . . ?
O5 Cu1 O1 C1 59.00(19) 2_757 . . . ?
O9 Cu2 O3 C3 -32.29(15) . . . . ?
O9 Cu2 O3 C3 147.71(15) 2_667 . . . ?
O6 Cu2 O3 C3 -125.81(15) . . . . ?
O6 Cu2 O3 C3 54.19(15) 2_667 . . . ?
O3 Cu2 O3 C3 -42(80) 2_667 . . . ?
O1 Cu1 O4 C3 -155.24(19) 2_757 . . . ?
O1 Cu1 O4 C3 24.76(19) . . . . ?
O4 Cu1 O4 C3 -164(20) 2_757 . . . ?
O5 Cu1 O4 C3 113.16(18) . . . . ?
O5 Cu1 O4 C3 -66.84(18) 2_757 . . . ?
O9 Cu2 O6 C4 24.63(17) . . . . ?
O9 Cu2 O6 C4 -155.37(17) 2_667 . . . ?
O6 Cu2 O6 C4 -148(100) 2_667 . . . ?
O3 Cu2 O6 C4 -70.93(17) 2_667 . . . ?
O3 Cu2 O6 C4 109.07(17) . . . . ?
O9 Cu2 O9 C6 -94(90) 2_667 . . . ?
O6 Cu2 O9 C6 -23.86(18) . . . . ?
O6 Cu2 O9 C6 156.14(18) 2_667 . . . ?
O3 Cu2 O9 C6 66.02(18) 2_667 . . . ?
O3 Cu2 O9 C6 -113.98(18) . . . . ?
Cu1 O1 C1 O2 -174.60(16) . . . . ?
Cu1 O1 C1 C2 3.9(3) . . . . ?
O2 C1 C2 C3 -143.8(2) . . . . ?
O1 C1 C2 C3 37.7(3) . . . . ?
Cu2 O3 C3 O4 95.8(2) . . . . ?
Cu2 O3 C3 C2 -87.0(2) . . . . ?
Cu1 O4 C3 O3 -177.46(16) . . . . ?
Cu1 O4 C3 C2 5.4(3) . . . . ?
C1 C2 C3 O3 140.0(2) . . . . ?
C1 C2 C3 O4 -42.7(3) . . . . ?
Cu2 O6 C4 O7 -176.75(15) . . . . ?
Cu2 O6 C4 C5 5.8(3) . . . . ?
O7 C4 C5 C6 136.2(2) . . . . ?
O6 C4 C5 C6 -46.2(3) . . . . ?
Cu2 O9 C6 O8 175.43(17) . . . . ?
Cu2 O9 C6 C5 -7.2(3) . . . . ?
C4 C5 C6 O8 -134.8(2) . . . . ?
C4 C5 C6 O9 47.7(3) . . . . ?
C11 N1 C7 N2 179.9(2) . . . . ?
C11 N1 C7 C8 0.2(3) . . . . ?
N2 C7 C8 C9 -179.8(2) . . . . ?
N1 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 N1 0.0(4) . . . . ?
C7 N1 C11 C10 -0.1(4) . . . . ?
C16 N3 C12 N4 178.8(2) . . . . ?
C16 N3 C12 C13 -1.2(3) . . . . ?
N4 C12 C13 C14 -179.6(2) . . . . ?
N3 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 N3 -0.2(4) . . . . ?
C12 N3 C16 C15 1.1(4) . . . . ?
C21 N5 C17 N6 179.3(2) . . . . ?
C21 N5 C17 C18 -1.0(3) . . . . ?
N6 C17 C18 C19 -179.3(2) . . . . ?
N5 C17 C18 C19 1.1(3) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C17 N5 C21 C20 0.4(4) . . . . ?
C19 C20 C21 N5 0.3(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
N1 H1 O1 0.74(3) 1.96(3) 2.698(3) 178(3) 1_465
N2 H2C O2 0.79(3) 2.08(3) 2.859(3) 169(3) 1_465
N2 H2D F3 0.86(3) 2.19(3) 3.000(3) 157(3) 1_455
N2 H2D F2 0.86(3) 2.42(3) 3.150(3) 143(3) 1_455
N3 H3 O6 0.83(3) 2.13(3) 2.951(3) 169(3) 2_667
O5 H4A O7 0.82(4) 2.02(4) 2.833(2) 176(3) 2_767
O5 H4B O8 0.80(4) 2.01(4) 2.778(2) 164(4) .
N4 H4C O7 0.85(4) 1.98(4) 2.832(3) 172(3) 2_667
N4 H4D F6 0.83(3) 2.15(3) 2.938(3) 159(3) 2_666
N6 H6A O8 0.81(3) 2.00(4) 2.801(3) 170(3) 2_766
N5 H5 O3 0.89(3) 1.83(3) 2.722(3) 180(3) 1_554
N6 H6B O4 0.79(3) 2.14(4) 2.923(3) 171(3) 1_554

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.092