Electronic Supplementary Material for CrystEngComm
This Journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Dr Latham, Kay'
_publ_contact_author_address     
;
Department of Applied Chemistry
RMIT University
GPO Box 2476V
Melbourne
Victoria 3001
AUSTRALIA
;
_publ_contact_author_email       kay.latham@rmit.edu.au

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_address
R.Clarke
;
Department of Applied Chemistry
RMIT University
GPO Box 2476V
Melbourne
Victoria 3001
AUSTRALIA
;
K.Latham
;
Department of Applied Chemistry
RMIT University
GPO Box 2476V
Melbourne
Victoria 3001
AUSTRALIA
;
C.Rix
;
Department of Applied Chemistry
RMIT University
GPO Box 2476V
Melbourne
Victoria 3001
AUSTRALIA
;
M.Hobday
;
Department of Applied Chemistry
RMIT University
GPO Box 2476V
Melbourne
Victoria 3001
AUSTRALIA
;
J.White
;
School of Chemistry
University of Melbourne
Parkville
Melbourne
Victoria 3010
AUSTRALIA
;

_publ_section_title              
;
Supramolecular Bidentate Amine Derivatives of Copper(II) Organophosphonates
;
#=============================================================================

# CHEMICAL DATA

data_jmwkl2
_database_code_depnum_ccdc_archive 'CCDC 219746'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis(phenanthroline)phenylphosphonic acid
copper(II) phenylphosphonate
;
_chemical_name_common            
;bis(phenanthroline)phenylphosphonic acid copper(ii)
phenylphosphonate
;
_chemical_melting_point          'decomposes greater than 373K'
_chemical_formula_moiety         'C36 H42 Cu N4 O13 P2'
_chemical_formula_sum            'C36 H42 Cu N4 O13 P2'
_chemical_formula_weight         864.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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_Hall       -P1

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

_cell_length_a                   10.891(3)
_cell_length_b                   13.357(3)
_cell_length_c                   14.642(3)
_cell_angle_alpha                84.15(2)
_cell_angle_beta                 74.79(2)
_cell_angle_gamma                77.36(2)
_cell_volume                     2003.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       blocky
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             898
_exptl_absorpt_coefficient_mu    2.110
_exptl_absorpt_correction_type   Analytical
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_process_details   
;
'(see. N.W. Alcock (1970). Cryst. Computing, p271)'
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \q2\q
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8392
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         74.95
_reflns_number_total             7966
_reflns_number_gt                7021
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD-4 Software 5.0 (Enraf-Nonius, 1989)'
_computing_cell_refinement       'CAD-4 Software 5.0 (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCESS_DATA (Gable et al., 1994)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_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^)+(0.1079P)^2^+1.7396P] 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     SHELXL
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7966
_refine_ls_number_parameters     652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.002

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 0.03787(3) 1.07601(3) 0.23303(3) 0.02206(14) Uani 1 1 d . . .
P1 P 0.30244(7) 1.15631(5) 0.17892(5) 0.02300(17) Uani 1 1 d . . .
P2 P 0.62891(6) 0.66981(5) 0.07424(5) 0.02038(17) Uani 1 1 d . . .
N1 N 0.1170(2) 0.93072(17) 0.26298(17) 0.0251(5) Uani 1 1 d . . .
N2 N -0.0831(2) 1.05241(16) 0.37466(16) 0.0206(4) Uani 1 1 d . . .
N3 N -0.0685(2) 1.03476(17) 0.15125(16) 0.0217(4) Uani 1 1 d . . .
N4 N -0.0614(2) 1.21523(17) 0.20711(17) 0.0249(5) Uani 1 1 d . . .
O1 O 0.18284(19) 1.12774(17) 0.24794(15) 0.0320(5) Uani 1 1 d . . .
O2 O 0.2886(2) 1.27392(15) 0.17343(14) 0.0298(4) Uani 1 1 d . . .
O3 O 0.3316(3) 1.11483(16) 0.08180(16) 0.0338(5) Uani 1 1 d . . .
O4 O 0.56708(19) 0.78603(15) 0.06789(15) 0.0286(4) Uani 1 1 d . . .
H4A H 0.6149 0.8152 0.0259 0.043 Uiso 1 1 calc R . .
O5 O 0.54315(18) 0.61461(15) 0.15062(14) 0.0275(4) Uani 1 1 d . . .
O6 O 0.6600(2) 0.62363(15) -0.02267(14) 0.0315(4) Uani 1 1 d . . .
O7 O 0.3331(2) 0.54632(19) 0.12538(19) 0.0381(5) Uani 1 1 d . . .
O8 O 0.5188(3) 0.5818(2) 0.3415(2) 0.0501(7) Uani 1 1 d . . .
O9 O 0.3996(3) 1.4163(2) 0.3986(2) 0.0588(7) Uani 1 1 d . . .
O10 O 0.2252(3) 1.4396(3) 0.2841(2) 0.0492(6) Uani 1 1 d . . .
O11 O -0.2739(4) 1.5053(4) 0.4233(3) 0.0601(17) Uani 0.783(11) 1 d P . .
O11' O -0.2623(11) 1.5911(14) 0.4163(9) 0.052(5) Uani 0.217(11) 1 d P . .
O12 O -0.3877(4) 1.3248(3) 0.4845(3) 0.0830(11) Uani 1 1 d . . .
O13 O 0.0166(3) 0.5106(3) 0.5872(3) 0.0625(9) Uani 1 1 d . . .
C2 C 0.2243(3) 0.8746(3) 0.2104(2) 0.0339(7) Uani 1 1 d . . .
C3 C 0.2706(3) 0.7726(3) 0.2349(3) 0.0422(8) Uani 1 1 d . . .
C4 C 0.2039(3) 0.7274(2) 0.3152(3) 0.0405(8) Uani 1 1 d . . .
C5 C 0.0912(3) 0.7848(2) 0.3731(2) 0.0316(6) Uani 1 1 d . . .
C6 C 0.0167(4) 0.7447(2) 0.4614(3) 0.0414(8) Uani 1 1 d . . .
C7 C -0.0842(4) 0.8053(3) 0.5162(3) 0.0389(7) Uani 1 1 d . . .
C8 C -0.1225(3) 0.9120(2) 0.4906(2) 0.0274(6) Uani 1 1 d . . .
C9 C -0.2236(3) 0.9808(3) 0.5476(2) 0.0347(7) Uani 1 1 d . . .
C10 C -0.2505(3) 1.0816(3) 0.5179(2) 0.0320(6) Uani 1 1 d . . .
C11 C -0.1777(3) 1.1151(2) 0.4306(2) 0.0254(5) Uani 1 1 d . . .
C12 C -0.0549(2) 0.9519(2) 0.40408(19) 0.0223(5) Uani 1 1 d . . .
C13 C 0.0530(3) 0.88741(19) 0.3447(2) 0.0238(5) Uani 1 1 d . . .
C14 C -0.0668(3) 0.9441(2) 0.1212(2) 0.0275(6) Uani 1 1 d . . .
C15 C -0.1521(3) 0.9306(2) 0.0681(2) 0.0327(6) Uani 1 1 d . . .
C16 C -0.2416(3) 1.0131(3) 0.0474(2) 0.0329(6) Uani 1 1 d . . .
C17 C -0.2455(3) 1.1102(2) 0.0778(2) 0.0274(6) Uani 1 1 d . . .
C18 C -0.3351(3) 1.2015(3) 0.0600(2) 0.0346(7) Uani 1 1 d . . .
C19 C -0.3352(3) 1.2922(3) 0.0923(2) 0.0353(7) Uani 1 1 d . . .
C20 C -0.2436(3) 1.3020(2) 0.1437(2) 0.0294(6) Uani 1 1 d . . .
C21 C -0.2345(3) 1.3948(2) 0.1767(3) 0.0384(7) Uani 1 1 d . . .
C22 C -0.1385(4) 1.3957(2) 0.2209(3) 0.0403(8) Uani 1 1 d . . .
C23 C -0.0529(3) 1.3042(2) 0.2361(2) 0.0339(7) Uani 1 1 d . . .
C24 C -0.1540(3) 1.2138(2) 0.16133(19) 0.0231(5) Uani 1 1 d . . .
C25 C -0.1560(2) 1.1172(2) 0.12951(18) 0.0212(5) Uani 1 1 d . . .
C26 C 0.4325(2) 1.1028(2) 0.23509(19) 0.0233(5) Uani 1 1 d . . .
C27 C 0.4656(3) 1.1602(2) 0.2950(2) 0.0321(6) Uani 1 1 d . . .
C28 C 0.5535(3) 1.1148(3) 0.3478(3) 0.0448(9) Uani 1 1 d . . .
C29 C 0.6104(4) 1.0118(3) 0.3393(3) 0.0464(9) Uani 1 1 d . . .
C30 C 0.5800(3) 0.9547(3) 0.2789(3) 0.0401(8) Uani 1 1 d . . .
C31 C 0.4917(3) 0.9994(2) 0.2258(2) 0.0296(6) Uani 1 1 d . . .
C32 C 0.7805(3) 0.66150(19) 0.10558(19) 0.0227(5) Uani 1 1 d . . .
C33 C 0.7787(3) 0.6844(2) 0.1967(2) 0.0272(6) Uani 1 1 d . . .
C34 C 0.8932(3) 0.6795(2) 0.2237(3) 0.0376(7) Uani 1 1 d . . .
C35 C 1.0110(3) 0.6493(3) 0.1592(3) 0.0435(8) Uani 1 1 d . . .
C36 C 1.0150(3) 0.6253(3) 0.0697(3) 0.0463(9) Uani 1 1 d . . .
C37 C 0.9004(3) 0.6311(2) 0.0417(2) 0.0339(7) Uani 1 1 d . . .
H2 H 0.272(3) 0.901(2) 0.154(2) 0.016(7) Uiso 1 1 d . . .
H3 H 0.345(4) 0.739(3) 0.193(3) 0.052(12) Uiso 1 1 d . . .
H4 H 0.236(4) 0.662(3) 0.330(3) 0.052(12) Uiso 1 1 d . . .
H6 H 0.044(4) 0.678(3) 0.483(3) 0.052(12) Uiso 1 1 d . . .
H7 H -0.135(4) 0.783(3) 0.576(3) 0.049(11) Uiso 1 1 d . . .
H7A H 0.344(5) 0.503(4) 0.087(3) 0.056(13) Uiso 1 1 d . . .
H7B H 0.392(5) 0.562(3) 0.129(3) 0.046(12) Uiso 1 1 d . . .
H9 H -0.267(4) 0.955(3) 0.605(3) 0.041(10) Uiso 1 1 d . . .
H10 H -0.316(4) 1.132(3) 0.553(3) 0.036(9) Uiso 1 1 d . . .
H10A H 0.240(5) 1.384(4) 0.261(4) 0.061(15) Uiso 1 1 d . . .
H10B H 0.259(6) 1.484(5) 0.237(4) 0.086(18) Uiso 1 1 d . . .
H11 H -0.198(3) 1.183(3) 0.412(2) 0.024(8) Uiso 1 1 d . . .
H14 H -0.004(3) 0.886(3) 0.132(2) 0.028(8) Uiso 1 1 d . . .
H15 H -0.145(4) 0.861(3) 0.044(3) 0.049(11) Uiso 1 1 d . . .
H16 H -0.302(4) 1.006(3) 0.013(3) 0.044(11) Uiso 1 1 d . . .
H18 H -0.397(4) 1.196(3) 0.026(3) 0.039(10) Uiso 1 1 d . . .
H19 H -0.392(4) 1.353(3) 0.082(3) 0.039(10) Uiso 1 1 d . . .
H21 H -0.298(5) 1.454(4) 0.170(3) 0.059(13) Uiso 1 1 d . . .
H22 H -0.127(4) 1.455(3) 0.242(3) 0.046(11) Uiso 1 1 d . . .
H23 H 0.010(3) 1.300(2) 0.270(2) 0.023(8) Uiso 1 1 d . . .
H27 H 0.422(4) 1.232(3) 0.302(3) 0.039(10) Uiso 1 1 d . . .
H28 H 0.574(5) 1.153(3) 0.387(3) 0.057(13) Uiso 1 1 d . . .
H29 H 0.662(5) 0.970(4) 0.384(4) 0.076(16) Uiso 1 1 d . . .
H30 H 0.624(5) 0.886(4) 0.271(3) 0.059(13) Uiso 1 1 d . . .
H31 H 0.472(4) 0.958(3) 0.184(3) 0.035(9) Uiso 1 1 d . . .
H33 H 0.701(4) 0.706(3) 0.240(3) 0.035(9) Uiso 1 1 d . . .
H34 H 0.883(4) 0.698(3) 0.293(3) 0.042(10) Uiso 1 1 d . . .
H35 H 1.090(5) 0.648(3) 0.178(3) 0.061(13) Uiso 1 1 d . . .
H36 H 1.091(5) 0.606(3) 0.029(3) 0.054(12) Uiso 1 1 d . . .
H37 H 0.903(4) 0.615(3) -0.022(3) 0.043(10) Uiso 1 1 d . . .
H8A H 0.530(6) 0.570(4) 0.294(4) 0.074(19) Uiso 1 1 d . . .
H3A H 0.406(9) 1.092(7) 0.061(7) 0.18(4) Uiso 1 1 d . . .
H13A H -0.033(5) 0.519(4) 0.620(4) 0.052(16) Uiso 1 1 d . . .
H9A H 0.331(7) 1.408(5) 0.373(5) 0.10(2) 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 0.0182(2) 0.0222(2) 0.0276(2) 0.00139(15) -0.00964(15) -0.00427(14)
P1 0.0263(3) 0.0240(3) 0.0228(4) 0.0043(2) -0.0110(3) -0.0102(3)
P2 0.0220(3) 0.0198(3) 0.0206(3) 0.0021(2) -0.0088(2) -0.0042(2)
N1 0.0187(10) 0.0259(11) 0.0313(13) -0.0044(9) -0.0093(9) -0.0002(8)
N2 0.0171(9) 0.0223(10) 0.0241(12) 0.0007(8) -0.0095(8) -0.0031(8)
N3 0.0208(10) 0.0236(10) 0.0221(11) 0.0005(8) -0.0064(8) -0.0069(8)
N4 0.0263(11) 0.0234(11) 0.0285(12) 0.0013(9) -0.0127(9) -0.0065(9)
O1 0.0267(10) 0.0442(12) 0.0293(11) 0.0105(9) -0.0132(8) -0.0142(9)
O2 0.0415(11) 0.0253(10) 0.0244(10) 0.0009(7) -0.0101(8) -0.0090(8)
O3 0.0526(14) 0.0257(10) 0.0306(11) -0.0001(8) -0.0175(10) -0.0151(9)
O4 0.0284(10) 0.0229(9) 0.0346(11) 0.0012(8) -0.0123(8) -0.0008(7)
O5 0.0227(9) 0.0319(10) 0.0295(11) 0.0064(8) -0.0098(8) -0.0083(8)
O6 0.0458(12) 0.0279(10) 0.0249(10) -0.0007(8) -0.0118(9) -0.0127(9)
O7 0.0297(11) 0.0374(12) 0.0488(15) -0.0109(10) -0.0059(10) -0.0111(10)
O8 0.0448(14) 0.075(2) 0.0304(14) 0.0075(13) -0.0108(11) -0.0147(13)
O9 0.0628(19) 0.0678(19) 0.0492(17) -0.0060(14) -0.0179(14) -0.0141(15)
O10 0.0544(16) 0.0553(16) 0.0372(14) -0.0109(12) -0.0027(12) -0.0162(13)
O11 0.043(2) 0.097(4) 0.039(2) -0.0070(19) -0.0098(15) -0.011(2)
O11' 0.034(6) 0.086(13) 0.036(7) -0.004(6) -0.010(5) -0.010(6)
O12 0.082(2) 0.072(2) 0.083(3) -0.0157(19) -0.025(2) 0.0202(19)
O13 0.0438(17) 0.074(2) 0.059(2) -0.0015(16) 0.0010(15) -0.0065(15)
C2 0.0234(13) 0.0388(16) 0.0385(18) -0.0087(13) -0.0076(12) -0.0009(12)
C3 0.0280(15) 0.0371(17) 0.060(2) -0.0184(16) -0.0158(15) 0.0094(13)
C4 0.0456(18) 0.0222(14) 0.059(2) -0.0086(14) -0.0310(17) 0.0059(13)
C5 0.0372(15) 0.0214(13) 0.0439(18) -0.0009(11) -0.0262(13) -0.0027(11)
C6 0.060(2) 0.0246(14) 0.051(2) 0.0118(13) -0.0339(17) -0.0133(14)
C7 0.0513(19) 0.0359(17) 0.0366(18) 0.0154(13) -0.0209(15) -0.0197(15)
C8 0.0304(14) 0.0330(14) 0.0254(14) 0.0067(11) -0.0151(11) -0.0142(11)
C9 0.0305(15) 0.0513(19) 0.0256(16) 0.0028(13) -0.0084(12) -0.0155(13)
C10 0.0231(13) 0.0467(17) 0.0270(15) -0.0074(12) -0.0084(11) -0.0036(12)
C11 0.0207(12) 0.0280(14) 0.0289(15) -0.0032(11) -0.0108(10) -0.0013(10)
C12 0.0194(11) 0.0247(12) 0.0264(14) 0.0010(10) -0.0125(10) -0.0047(9)
C13 0.0252(12) 0.0204(12) 0.0308(15) -0.0002(10) -0.0163(11) -0.0044(10)
C14 0.0305(14) 0.0257(13) 0.0267(14) -0.0026(10) -0.0053(11) -0.0079(11)
C15 0.0397(16) 0.0344(15) 0.0295(16) -0.0042(12) -0.0077(12) -0.0186(13)
C16 0.0364(16) 0.0450(17) 0.0256(15) 0.0004(12) -0.0136(12) -0.0196(13)
C17 0.0256(13) 0.0374(15) 0.0229(14) 0.0050(11) -0.0088(10) -0.0136(11)
C18 0.0288(14) 0.0483(18) 0.0321(16) 0.0096(13) -0.0180(12) -0.0115(13)
C19 0.0277(14) 0.0383(16) 0.0394(18) 0.0132(13) -0.0160(13) -0.0029(12)
C20 0.0299(14) 0.0251(13) 0.0330(16) 0.0086(11) -0.0118(12) -0.0044(11)
C21 0.0417(17) 0.0233(14) 0.049(2) 0.0048(13) -0.0162(15) -0.0009(12)
C22 0.052(2) 0.0209(14) 0.052(2) -0.0022(13) -0.0199(16) -0.0063(13)
C23 0.0426(17) 0.0246(14) 0.0415(18) 0.0008(12) -0.0195(14) -0.0113(12)
C24 0.0231(12) 0.0239(12) 0.0224(13) 0.0045(9) -0.0076(10) -0.0055(10)
C25 0.0198(11) 0.0251(12) 0.0200(13) 0.0030(9) -0.0066(9) -0.0071(9)
C26 0.0194(11) 0.0279(13) 0.0233(13) 0.0007(10) -0.0053(10) -0.0073(10)
C27 0.0289(14) 0.0316(15) 0.0401(17) -0.0064(12) -0.0149(12) -0.0052(11)
C28 0.0374(17) 0.0467(19) 0.060(2) -0.0173(17) -0.0309(17) 0.0006(14)
C29 0.0386(18) 0.0467(19) 0.061(2) -0.0063(16) -0.0331(17) 0.0028(15)
C30 0.0297(15) 0.0310(16) 0.061(2) -0.0071(14) -0.0197(15) 0.0036(12)
C31 0.0242(13) 0.0308(14) 0.0350(16) -0.0087(12) -0.0076(11) -0.0042(11)
C32 0.0236(12) 0.0186(11) 0.0250(13) 0.0029(9) -0.0060(10) -0.0041(9)
C33 0.0262(13) 0.0228(13) 0.0341(16) -0.0003(11) -0.0115(12) -0.0038(10)
C34 0.0415(17) 0.0315(15) 0.051(2) 0.0033(13) -0.0298(15) -0.0109(13)
C35 0.0293(15) 0.0390(17) 0.070(3) 0.0086(16) -0.0269(16) -0.0114(13)
C36 0.0198(14) 0.0477(19) 0.065(3) 0.0049(17) -0.0030(15) -0.0060(13)
C37 0.0261(14) 0.0366(16) 0.0349(17) 0.0006(12) -0.0013(12) -0.0060(12)

_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 1.925(2) . ?
Cu1 N4 1.990(2) . ?
Cu1 N1 1.998(2) . ?
Cu1 N3 2.054(2) . ?
Cu1 N2 2.179(2) . ?
P1 O3 1.509(2) . ?
P1 O1 1.520(2) . ?
P1 O2 1.541(2) . ?
P1 C26 1.801(3) . ?
P2 O5 1.501(2) . ?
P2 O6 1.531(2) . ?
P2 O4 1.555(2) . ?
P2 C32 1.804(3) . ?
N1 C2 1.335(4) . ?
N1 C13 1.360(4) . ?
N2 C11 1.325(3) . ?
N2 C12 1.361(3) . ?
N3 C14 1.326(3) . ?
N3 C25 1.361(3) . ?
N4 C23 1.332(4) . ?
N4 C24 1.354(3) . ?
O3 H3A 0.79(10) . ?
O4 H4A 0.8200 . ?
O7 H7A 0.81(5) . ?
O7 H7B 0.73(5) . ?
O8 H8A 0.70(6) . ?
O9 H9A 0.95(7) . ?
O10 H10A 0.82(5) . ?
O10 H10B 0.92(6) . ?
O11 O11' 1.172(17) . ?
O13 H13A 0.62(5) . ?
C2 C3 1.391(5) . ?
C2 H2 0.93(3) . ?
C3 C4 1.368(6) . ?
C3 H3 0.93(5) . ?
C4 C5 1.410(5) . ?
C4 H4 0.90(4) . ?
C5 C13 1.397(4) . ?
C5 C6 1.454(5) . ?
C6 C7 1.337(6) . ?
C6 H6 0.93(4) . ?
C7 C8 1.435(4) . ?
C7 H7 0.96(4) . ?
C8 C12 1.405(4) . ?
C8 C9 1.409(5) . ?
C9 C10 1.365(5) . ?
C9 H9 0.92(4) . ?
C10 C11 1.403(4) . ?
C10 H10 0.95(4) . ?
C11 H11 0.92(3) . ?
C12 C13 1.433(4) . ?
C14 C15 1.407(4) . ?
C14 H14 0.94(4) . ?
C15 C16 1.368(5) . ?
C15 H15 1.01(4) . ?
C16 C17 1.401(4) . ?
C16 H16 0.95(4) . ?
C17 C25 1.406(4) . ?
C17 C18 1.434(4) . ?
C18 C19 1.345(5) . ?
C18 H18 0.95(4) . ?
C19 C20 1.431(4) . ?
C19 H19 0.94(4) . ?
C20 C24 1.406(4) . ?
C20 C21 1.407(4) . ?
C21 C22 1.369(5) . ?
C21 H21 0.95(5) . ?
C22 C23 1.403(4) . ?
C22 H22 0.93(4) . ?
C23 H23 0.93(3) . ?
C24 C25 1.421(4) . ?
C26 C27 1.383(4) . ?
C26 C31 1.393(4) . ?
C27 C28 1.386(4) . ?
C27 H27 0.98(4) . ?
C28 C29 1.383(5) . ?
C28 H28 0.90(5) . ?
C29 C30 1.370(5) . ?
C29 H29 1.02(5) . ?
C30 C31 1.391(4) . ?
C30 H30 0.94(5) . ?
C31 H31 0.96(4) . ?
C32 C33 1.393(4) . ?
C32 C37 1.396(4) . ?
C33 C34 1.390(4) . ?
C33 H33 0.92(4) . ?
C34 C35 1.384(5) . ?
C34 H34 1.04(4) . ?
C35 C36 1.367(6) . ?
C35 H35 0.97(5) . ?
C36 C37 1.397(5) . ?
C36 H36 0.88(5) . ?
C37 H37 0.97(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
O1 Cu1 N4 93.43(9) . . ?
O1 Cu1 N1 93.08(9) . . ?
N4 Cu1 N1 173.07(9) . . ?
O1 Cu1 N3 152.08(9) . . ?
N4 Cu1 N3 81.71(9) . . ?
N1 Cu1 N3 93.59(9) . . ?
O1 Cu1 N2 107.05(9) . . ?
N4 Cu1 N2 96.13(9) . . ?
N1 Cu1 N2 79.69(9) . . ?
N3 Cu1 N2 100.81(8) . . ?
O3 P1 O1 114.15(13) . . ?
O3 P1 O2 111.44(12) . . ?
O1 P1 O2 109.11(13) . . ?
O3 P1 C26 110.42(14) . . ?
O1 P1 C26 104.10(12) . . ?
O2 P1 C26 107.16(12) . . ?
O5 P2 O6 112.89(12) . . ?
O5 P2 O4 110.55(12) . . ?
O6 P2 O4 110.26(12) . . ?
O5 P2 C32 108.65(12) . . ?
O6 P2 C32 107.72(13) . . ?
O4 P2 C32 106.51(11) . . ?
C2 N1 C13 118.8(3) . . ?
C2 N1 Cu1 125.9(2) . . ?
C13 N1 Cu1 115.31(17) . . ?
C11 N2 C12 118.3(2) . . ?
C11 N2 Cu1 131.94(19) . . ?
C12 N2 Cu1 109.68(17) . . ?
C14 N3 C25 118.3(2) . . ?
C14 N3 Cu1 130.8(2) . . ?
C25 N3 Cu1 110.81(17) . . ?
C23 N4 C24 119.0(2) . . ?
C23 N4 Cu1 127.5(2) . . ?
C24 N4 Cu1 113.30(18) . . ?
P1 O1 Cu1 133.68(14) . . ?
P1 O3 H3A 114(7) . . ?
P2 O4 H4A 109.5 . . ?
H7A O7 H7B 116(5) . . ?
H10A O10 H10B 106(5) . . ?
N1 C2 C3 122.2(3) . . ?
N1 C2 H2 122.2(19) . . ?
C3 C2 H2 115.6(19) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 124(3) . . ?
C2 C3 H3 116(3) . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 118(3) . . ?
C5 C4 H4 122(3) . . ?
C13 C5 C4 117.1(3) . . ?
C13 C5 C6 118.8(3) . . ?
C4 C5 C6 124.1(3) . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119(3) . . ?
C5 C6 H6 120(3) . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 H7 124(3) . . ?
C8 C7 H7 114(3) . . ?
C12 C8 C9 117.2(3) . . ?
C12 C8 C7 118.8(3) . . ?
C9 C8 C7 124.0(3) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 123(2) . . ?
C8 C9 H9 118(2) . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 124(2) . . ?
C11 C10 H10 117(2) . . ?
N2 C11 C10 122.6(3) . . ?
N2 C11 H11 119(2) . . ?
C10 C11 H11 118(2) . . ?
N2 C12 C8 122.9(2) . . ?
N2 C12 C13 116.9(2) . . ?
C8 C12 C13 120.1(2) . . ?
N1 C13 C5 122.5(3) . . ?
N1 C13 C12 117.6(2) . . ?
C5 C13 C12 119.9(3) . . ?
N3 C14 C15 122.3(3) . . ?
N3 C14 H14 120(2) . . ?
C15 C14 H14 117(2) . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 121(2) . . ?
C14 C15 H15 120(2) . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 122(2) . . ?
C17 C16 H16 119(2) . . ?
C16 C17 C25 117.3(3) . . ?
C16 C17 C18 124.2(3) . . ?
C25 C17 C18 118.5(3) . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 121(2) . . ?
C17 C18 H18 118(2) . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 H19 124(2) . . ?
C20 C19 H19 115(2) . . ?
C24 C20 C21 116.9(3) . . ?
C24 C20 C19 118.4(3) . . ?
C21 C20 C19 124.6(3) . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 H21 122(3) . . ?
C20 C21 H21 119(3) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 123(3) . . ?
C23 C22 H22 117(3) . . ?
N4 C23 C22 121.3(3) . . ?
N4 C23 H23 115(2) . . ?
C22 C23 H23 123(2) . . ?
N4 C24 C20 123.1(3) . . ?
N4 C24 C25 116.6(2) . . ?
C20 C24 C25 120.4(3) . . ?
N3 C25 C17 122.9(2) . . ?
N3 C25 C24 117.1(2) . . ?
C17 C25 C24 120.0(2) . . ?
C27 C26 C31 119.4(3) . . ?
C27 C26 P1 120.6(2) . . ?
C31 C26 P1 119.6(2) . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119(2) . . ?
C28 C27 H27 121(2) . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120(3) . . ?
C27 C28 H28 120(3) . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 115(3) . . ?
C28 C29 H29 124(3) . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 H30 119(3) . . ?
C31 C30 H30 121(3) . . ?
C30 C31 C26 119.7(3) . . ?
C30 C31 H31 119(2) . . ?
C26 C31 H31 121(2) . . ?
C33 C32 C37 118.6(3) . . ?
C33 C32 P2 119.3(2) . . ?
C37 C32 P2 122.0(2) . . ?
C34 C33 C32 121.2(3) . . ?
C34 C33 H33 119(2) . . ?
C32 C33 H33 120(2) . . ?
C35 C34 C33 119.2(3) . . ?
C35 C34 H34 125(2) . . ?
C33 C34 H34 116(2) . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 121(3) . . ?
C34 C35 H35 118(3) . . ?
C35 C36 C37 120.6(3) . . ?
C35 C36 H36 120(3) . . ?
C37 C36 H36 119(3) . . ?
C32 C37 C36 119.8(3) . . ?
C32 C37 H37 120(2) . . ?
C36 C37 H37 121(2) . . ?

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 N1 C2 -66.3(2) . . . . ?
N4 Cu1 N1 C2 133.6(8) . . . . ?
N3 Cu1 N1 C2 86.5(2) . . . . ?
N2 Cu1 N1 C2 -173.1(3) . . . . ?
O1 Cu1 N1 C13 113.86(19) . . . . ?
N4 Cu1 N1 C13 -46.2(9) . . . . ?
N3 Cu1 N1 C13 -93.26(19) . . . . ?
N2 Cu1 N1 C13 7.08(18) . . . . ?
O1 Cu1 N2 C11 86.2(2) . . . . ?
N4 Cu1 N2 C11 -9.3(2) . . . . ?
N1 Cu1 N2 C11 176.3(2) . . . . ?
N3 Cu1 N2 C11 -92.0(2) . . . . ?
O1 Cu1 N2 C12 -97.60(17) . . . . ?
N4 Cu1 N2 C12 166.90(17) . . . . ?
N1 Cu1 N2 C12 -7.52(16) . . . . ?
N3 Cu1 N2 C12 84.21(17) . . . . ?
O1 Cu1 N3 C14 95.5(3) . . . . ?
N4 Cu1 N3 C14 177.1(3) . . . . ?
N1 Cu1 N3 C14 -8.0(3) . . . . ?
N2 Cu1 N3 C14 -88.2(2) . . . . ?
O1 Cu1 N3 C25 -86.9(3) . . . . ?
N4 Cu1 N3 C25 -5.30(17) . . . . ?
N1 Cu1 N3 C25 169.58(18) . . . . ?
N2 Cu1 N3 C25 89.40(18) . . . . ?
O1 Cu1 N4 C23 -26.7(3) . . . . ?
N1 Cu1 N4 C23 133.4(8) . . . . ?
N3 Cu1 N4 C23 -179.0(3) . . . . ?
N2 Cu1 N4 C23 80.9(3) . . . . ?
O1 Cu1 N4 C24 159.13(19) . . . . ?
N1 Cu1 N4 C24 -40.8(9) . . . . ?
N3 Cu1 N4 C24 6.78(19) . . . . ?
N2 Cu1 N4 C24 -93.30(19) . . . . ?
O3 P1 O1 Cu1 -16.2(2) . . . . ?
O2 P1 O1 Cu1 109.17(19) . . . . ?
C26 P1 O1 Cu1 -136.70(18) . . . . ?
N4 Cu1 O1 P1 -84.7(2) . . . . ?
N1 Cu1 O1 P1 97.65(19) . . . . ?
N3 Cu1 O1 P1 -6.0(3) . . . . ?
N2 Cu1 O1 P1 177.81(17) . . . . ?
C13 N1 C2 C3 1.9(4) . . . . ?
Cu1 N1 C2 C3 -177.9(2) . . . . ?
N1 C2 C3 C4 0.6(5) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C3 C4 C5 C13 -0.2(4) . . . . ?
C3 C4 C5 C6 -177.6(3) . . . . ?
C13 C5 C6 C7 -2.1(5) . . . . ?
C4 C5 C6 C7 175.4(3) . . . . ?
C5 C6 C7 C8 -0.4(5) . . . . ?
C6 C7 C8 C12 2.6(5) . . . . ?
C6 C7 C8 C9 -176.7(3) . . . . ?
C12 C8 C9 C10 -0.8(4) . . . . ?
C7 C8 C9 C10 178.4(3) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C12 N2 C11 C10 -0.9(4) . . . . ?
Cu1 N2 C11 C10 175.09(19) . . . . ?
C9 C10 C11 N2 0.4(4) . . . . ?
C11 N2 C12 C8 0.5(4) . . . . ?
Cu1 N2 C12 C8 -176.30(19) . . . . ?
C11 N2 C12 C13 -176.3(2) . . . . ?
Cu1 N2 C12 C13 6.9(3) . . . . ?
C9 C8 C12 N2 0.3(4) . . . . ?
C7 C8 C12 N2 -179.0(3) . . . . ?
C9 C8 C12 C13 177.1(3) . . . . ?
C7 C8 C12 C13 -2.3(4) . . . . ?
C2 N1 C13 C5 -3.6(4) . . . . ?
Cu1 N1 C13 C5 176.2(2) . . . . ?
C2 N1 C13 C12 174.5(2) . . . . ?
Cu1 N1 C13 C12 -5.7(3) . . . . ?
C4 C5 C13 N1 2.7(4) . . . . ?
C6 C5 C13 N1 -179.7(3) . . . . ?
C4 C5 C13 C12 -175.3(3) . . . . ?
C6 C5 C13 C12 2.3(4) . . . . ?
N2 C12 C13 N1 -1.4(3) . . . . ?
C8 C12 C13 N1 -178.3(2) . . . . ?
N2 C12 C13 C5 176.8(2) . . . . ?
C8 C12 C13 C5 -0.1(4) . . . . ?
C25 N3 C14 C15 0.0(4) . . . . ?
Cu1 N3 C14 C15 177.4(2) . . . . ?
N3 C14 C15 C16 -1.0(4) . . . . ?
C14 C15 C16 C17 1.2(4) . . . . ?
C15 C16 C17 C25 -0.4(4) . . . . ?
C15 C16 C17 C18 180.0(3) . . . . ?
C16 C17 C18 C19 179.0(3) . . . . ?
C25 C17 C18 C19 -0.6(4) . . . . ?
C17 C18 C19 C20 1.8(5) . . . . ?
C18 C19 C20 C24 -1.1(5) . . . . ?
C18 C19 C20 C21 177.5(3) . . . . ?
C24 C20 C21 C22 2.0(5) . . . . ?
C19 C20 C21 C22 -176.7(3) . . . . ?
C20 C21 C22 C23 -2.2(5) . . . . ?
C24 N4 C23 C22 0.7(5) . . . . ?
Cu1 N4 C23 C22 -173.2(3) . . . . ?
C21 C22 C23 N4 0.9(5) . . . . ?
C23 N4 C24 C20 -0.9(4) . . . . ?
Cu1 N4 C24 C20 173.9(2) . . . . ?
C23 N4 C24 C25 178.1(3) . . . . ?
Cu1 N4 C24 C25 -7.1(3) . . . . ?
C21 C20 C24 N4 -0.5(4) . . . . ?
C19 C20 C24 N4 178.3(3) . . . . ?
C21 C20 C24 C25 -179.4(3) . . . . ?
C19 C20 C24 C25 -0.7(4) . . . . ?
C14 N3 C25 C17 0.8(4) . . . . ?
Cu1 N3 C25 C17 -177.1(2) . . . . ?
C14 N3 C25 C24 -179.0(2) . . . . ?
Cu1 N3 C25 C24 3.1(3) . . . . ?
C16 C17 C25 N3 -0.6(4) . . . . ?
C18 C17 C25 N3 179.0(3) . . . . ?
C16 C17 C25 C24 179.2(3) . . . . ?
C18 C17 C25 C24 -1.2(4) . . . . ?
N4 C24 C25 N3 2.6(4) . . . . ?
C20 C24 C25 N3 -178.4(2) . . . . ?
N4 C24 C25 C17 -177.2(2) . . . . ?
C20 C24 C25 C17 1.8(4) . . . . ?
O3 P1 C26 C27 146.3(2) . . . . ?
O1 P1 C26 C27 -90.7(3) . . . . ?
O2 P1 C26 C27 24.8(3) . . . . ?
O3 P1 C26 C31 -40.2(3) . . . . ?
O1 P1 C26 C31 82.8(2) . . . . ?
O2 P1 C26 C31 -161.7(2) . . . . ?
C31 C26 C27 C28 -2.1(5) . . . . ?
P1 C26 C27 C28 171.4(3) . . . . ?
C26 C27 C28 C29 1.1(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C31 -0.2(6) . . . . ?
C29 C30 C31 C26 -0.8(5) . . . . ?
C27 C26 C31 C30 2.0(4) . . . . ?
P1 C26 C31 C30 -171.6(2) . . . . ?
O5 P2 C32 C33 -48.0(2) . . . . ?
O6 P2 C32 C33 -170.6(2) . . . . ?
O4 P2 C32 C33 71.1(2) . . . . ?
O5 P2 C32 C37 130.9(2) . . . . ?
O6 P2 C32 C37 8.3(3) . . . . ?
O4 P2 C32 C37 -110.0(2) . . . . ?
C37 C32 C33 C34 1.3(4) . . . . ?
P2 C32 C33 C34 -179.7(2) . . . . ?
C32 C33 C34 C35 -1.2(4) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C34 C35 C36 C37 0.3(5) . . . . ?
C33 C32 C37 C36 -0.6(4) . . . . ?
P2 C32 C37 C36 -179.6(2) . . . . ?
C35 C36 C37 C32 -0.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        74.95
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.622
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.098

#==============================================================================

# CHEMICAL DATA

data_jmwkl3
_database_code_depnum_ccdc_archive 'CCDC 219747'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis(phenanthroline)benzylphosphonic acid
copper(II) benzylphosphonate
;
_chemical_name_common            
;bis(phenanthroline)benzylphosphonic acid copper(ii)
benzylphosphonate
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H34 Cu N4 O11.50 P2'
_chemical_formula_sum            'C38 H34 Cu N4 O11.50 P2'
_chemical_formula_weight         856.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_Hall       -C2yc

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                   33.209(6)
_cell_length_b                   10.097(2)
_cell_length_c                   27.247(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.380(10)
_cell_angle_gamma                90.00
_cell_volume                     7961(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       blocky
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3528
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_type   Analytical
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_process_details   
'(see. N.W. Alcock (1970). Cryst. Computing, p271)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \q2\q
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6614
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         65.11
_reflns_number_total             6503
_reflns_number_gt                4383
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD-4 Software 5.0 (Enraf-Nonius, 1989)'
_computing_cell_refinement       'CAD-4 Software 5.0 (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCESS_DATA (Gable et al., 1994)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_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^)+(0.1072P)^2^+13.2128P] 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       0.0019(3)
_refine_ls_number_reflns         6503
_refine_ls_number_parameters     524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1948
_refine_ls_wR_factor_gt          0.1684
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002

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
C14 C 0.4097(2) 0.3377(6) 0.4315(2) 0.0501(14) Uani 1 1 d . . .
H14 H 0.3796 0.3657 0.4078 0.060 Uiso 1 1 calc R . .
C33 C 0.3904(2) 0.6188(9) 0.2754(3) 0.073(2) Uani 1 1 d . . .
C34 C 0.4063(4) 0.5036(10) 0.2646(4) 0.113(3) Uani 1 1 d . . .
H34 H 0.3862 0.4330 0.2478 0.136 Uiso 1 1 calc R . .
C35 C 0.4539(6) 0.4912(16) 0.2792(6) 0.157(6) Uani 1 1 d . . .
H35 H 0.4655 0.4150 0.2714 0.189 Uiso 1 1 calc R . .
C36 C 0.4808(5) 0.598(2) 0.3048(7) 0.186(8) Uani 1 1 d . . .
H36 H 0.5121 0.5898 0.3161 0.223 Uiso 1 1 calc R . .
C37 C 0.4672(5) 0.711(2) 0.3155(6) 0.201(8) Uani 1 1 d . . .
H37 H 0.4874 0.7814 0.3320 0.241 Uiso 1 1 calc R . .
C38 C 0.4212(3) 0.7195(14) 0.3007(4) 0.139(5) Uani 1 1 d . . .
H38 H 0.4106 0.7977 0.3084 0.167 Uiso 1 1 calc R . .
C39 C 0.3410(2) 0.6382(6) 0.2587(2) 0.0574(15) Uani 1 1 d . . .
H39A H 0.3223 0.6101 0.2199 0.069 Uiso 1 1 calc R . .
H39B H 0.3356 0.7322 0.2601 0.069 Uiso 1 1 calc R . .
O7 O 0.27865(17) 0.2761(5) 0.20564(18) 0.0617(12) Uani 1 1 d . . .
O8 O 0.31526(18) 0.9784(5) 0.2892(2) 0.0674(12) Uani 1 1 d . . .
O9 O 0.38121(18) 1.1731(6) 0.3132(3) 0.0940(18) Uani 1 1 d . . .
O10 O 0.3475(4) 1.1414(11) 0.1903(5) 0.242(6) Uani 1 1 d . . .
H3A H 0.251(2) -0.115(6) 0.352(3) 0.07(2) Uiso 1 1 d . . .
H7A H 0.259(3) 0.259(9) 0.211(4) 0.11(4) Uiso 1 1 d . . .
H7B H 0.302(3) 0.339(10) 0.244(4) 0.15(4) Uiso 1 1 d . . .
H8A H 0.287(2) 0.999(7) 0.278(3) 0.07(2) Uiso 1 1 d . . .
H8B H 0.322(2) 0.928(7) 0.326(3) 0.08(2) Uiso 1 1 d . . .
H9B H 0.357(5) 1.142(15) 0.315(6) 0.22(7) Uiso 1 1 d . . .
H4A H 0.345(2) 0.677(7) 0.371(3) 0.07(2) Uiso 1 1 d . . .
C2 C 0.29651(17) 0.2383(5) 0.3736(2) 0.0449(12) Uani 1 1 d . . .
H2 H 0.3096 0.1871 0.3567 0.054 Uiso 1 1 calc R . .
C3 C 0.25729(19) 0.3120(6) 0.3391(2) 0.0548(15) Uani 1 1 d . . .
H3 H 0.2454 0.3123 0.3003 0.066 Uiso 1 1 calc R . .
C4 C 0.23666(19) 0.3833(6) 0.3626(3) 0.0555(15) Uani 1 1 d . . .
H4 H 0.2101 0.4319 0.3400 0.067 Uiso 1 1 calc R . .
C5 C 0.25562(17) 0.3834(5) 0.4212(3) 0.0486(14) Uani 1 1 d . . .
C6 C 0.2358(2) 0.4530(6) 0.4492(3) 0.0622(17) Uani 1 1 d . . .
H6 H 0.2090 0.5022 0.4282 0.075 Uiso 1 1 calc R . .
C7 C 0.2548(2) 0.4494(6) 0.5053(3) 0.0649(18) Uani 1 1 d . . .
H7 H 0.2405 0.4952 0.5223 0.078 Uiso 1 1 calc R . .
C8 C 0.2967(2) 0.3764(6) 0.5404(3) 0.0555(15) Uani 1 1 d . . .
C9 C 0.3182(3) 0.3692(7) 0.5983(3) 0.0717(19) Uani 1 1 d . . .
H9 H 0.3062 0.4153 0.6178 0.086 Uiso 1 1 calc R . .
C10 C 0.3567(3) 0.2949(7) 0.6267(3) 0.074(2) Uani 1 1 d . . .
H10 H 0.3711 0.2894 0.6657 0.089 Uiso 1 1 calc R . .
C11 C 0.3750(2) 0.2257(6) 0.5970(2) 0.0604(16) Uani 1 1 d . . .
H11 H 0.4013 0.1738 0.6171 0.072 Uiso 1 1 calc R . .
C12 C 0.31700(18) 0.3068(5) 0.5133(2) 0.0424(12) Uani 1 1 d . . .
C13 C 0.29589(17) 0.3108(5) 0.4529(2) 0.0401(12) Uani 1 1 d . . .
C15 C 0.4456(2) 0.3997(6) 0.4279(3) 0.0588(16) Uani 1 1 d . . .
H15 H 0.4394 0.4680 0.4023 0.071 Uiso 1 1 calc R . .
C16 C 0.4898(2) 0.3600(7) 0.4621(3) 0.0656(18) Uani 1 1 d . . .
H16 H 0.5139 0.4007 0.4599 0.079 Uiso 1 1 calc R . .
C17 C 0.49891(18) 0.2571(6) 0.5009(2) 0.0520(14) Uani 1 1 d . . .
C18 C 0.5443(2) 0.2045(7) 0.5383(3) 0.0655(18) Uani 1 1 d . . .
H18 H 0.5699 0.2414 0.5381 0.079 Uiso 1 1 calc R . .
C19 C 0.55053(19) 0.1037(7) 0.5735(3) 0.0625(17) Uani 1 1 d . . .
H19 H 0.5802 0.0723 0.5972 0.075 Uiso 1 1 calc R . .
C20 C 0.51176(19) 0.0437(6) 0.5749(2) 0.0541(15) Uani 1 1 d . . .
C21 C 0.5153(2) -0.0619(7) 0.6096(3) 0.0635(17) Uani 1 1 d . . .
H21 H 0.5441 -0.0974 0.6346 0.076 Uiso 1 1 calc R . .
C22 C 0.4761(2) -0.1130(7) 0.6068(3) 0.0706(19) Uani 1 1 d . . .
H22 H 0.4782 -0.1837 0.6298 0.085 Uiso 1 1 calc R . .
C23 C 0.4329(2) -0.0595(6) 0.5695(3) 0.0588(15) Uani 1 1 d . . .
H23 H 0.4066 -0.0956 0.5679 0.071 Uiso 1 1 calc R . .
C24 C 0.46742(16) 0.0940(5) 0.5385(2) 0.0434(13) Uani 1 1 d . . .
C25 C 0.46094(17) 0.2010(5) 0.5016(2) 0.0411(12) Uani 1 1 d . . .
C27 C 0.3373(3) -0.2834(7) 0.5499(3) 0.0729(19) Uani 1 1 d . . .
H27 H 0.3151 -0.2254 0.5490 0.088 Uiso 1 1 calc R . .
C28 C 0.3716(4) -0.3275(10) 0.6007(3) 0.105(3) Uani 1 1 d . . .
H28 H 0.3728 -0.3000 0.6340 0.126 Uiso 1 1 calc R . .
C29 C 0.4044(3) -0.4127(11) 0.6023(4) 0.108(3) Uani 1 1 d . . .
H29 H 0.4279 -0.4432 0.6368 0.129 Uiso 1 1 calc R . .
C30 C 0.4029(3) -0.4523(8) 0.5542(4) 0.088(3) Uani 1 1 d . . .
H30 H 0.4252 -0.5102 0.5557 0.105 Uiso 1 1 calc R . .
C30' C 0.3346(2) -0.3228(6) 0.5000(3) 0.0521(14) Uani 1 1 d . . .
C31 C 0.3681(2) -0.4074(6) 0.5021(3) 0.0620(16) Uani 1 1 d . . .
H31 H 0.3675 -0.4342 0.4691 0.074 Uiso 1 1 calc R . .
C32 C 0.29707(19) -0.2724(6) 0.4445(3) 0.0544(14) Uani 1 1 d . . .
H32A H 0.2697 -0.2551 0.4477 0.065 Uiso 1 1 calc R . .
H32B H 0.2893 -0.3411 0.4163 0.065 Uiso 1 1 calc R . .
N1 N 0.31604(13) 0.2372(4) 0.42881(16) 0.0366(9) Uani 1 1 d . . .
N2 N 0.35603(15) 0.2326(4) 0.54157(17) 0.0449(11) Uani 1 1 d . . .
N3 N 0.41688(13) 0.2396(4) 0.46773(16) 0.0400(10) Uani 1 1 d . . .
N4 N 0.42867(14) 0.0420(5) 0.53615(18) 0.0468(11) Uani 1 1 d . . .
O1 O 0.33425(12) -0.0288(3) 0.46900(14) 0.0452(9) Uani 1 1 d . . .
O2 O 0.33962(12) -0.1584(4) 0.39207(15) 0.0475(9) Uani 1 1 d . . .
O3 O 0.26429(13) -0.0614(4) 0.37688(17) 0.0515(10) Uani 1 1 d . . .
O4 O 0.35237(13) 0.6042(4) 0.36262(15) 0.0504(10) Uani 1 1 d . . .
O5 O 0.27167(13) 0.5912(4) 0.27854(16) 0.0573(10) Uani 1 1 d . . .
O6 O 0.33115(13) 0.4078(4) 0.30140(16) 0.0535(10) Uani 1 1 d . . .
P1 P 0.31210(4) -0.12331(13) 0.42027(5) 0.0389(3) Uani 1 1 d . . .
P2 P 0.32098(5) 0.55254(14) 0.30053(5) 0.0439(4) Uani 1 1 d . . .
Cu1 Cu 0.37078(2) 0.13223(7) 0.48125(3) 0.0388(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
C14 0.050(3) 0.055(4) 0.045(3) 0.001(3) 0.024(3) -0.005(3)
C33 0.069(4) 0.112(6) 0.047(3) 0.012(4) 0.035(3) 0.012(5)
C34 0.129(8) 0.115(8) 0.139(8) 0.051(6) 0.100(7) 0.050(6)
C35 0.189(15) 0.174(14) 0.180(14) 0.050(11) 0.146(13) 0.074(11)
C36 0.104(10) 0.29(2) 0.157(13) -0.018(14) 0.057(9) 0.060(13)
C37 0.101(9) 0.33(2) 0.193(14) -0.113(15) 0.085(10) -0.050(12)
C38 0.082(6) 0.236(14) 0.108(7) -0.075(8) 0.055(6) -0.040(8)
C39 0.064(4) 0.060(4) 0.046(3) 0.009(3) 0.025(3) 0.010(3)
O7 0.051(3) 0.066(3) 0.052(2) 0.008(2) 0.012(2) -0.007(2)
O8 0.066(3) 0.070(3) 0.071(3) 0.015(2) 0.037(3) 0.011(3)
O9 0.055(3) 0.082(4) 0.115(4) 0.004(3) 0.019(3) 0.016(3)
O10 0.338(15) 0.198(10) 0.340(15) -0.078(9) 0.283(14) -0.065(9)
C2 0.040(3) 0.050(3) 0.045(3) 0.000(3) 0.021(2) -0.002(3)
C3 0.044(3) 0.060(4) 0.049(3) 0.006(3) 0.014(3) -0.007(3)
C4 0.038(3) 0.051(4) 0.068(4) 0.014(3) 0.019(3) 0.001(3)
C5 0.037(3) 0.037(3) 0.077(4) 0.001(3) 0.031(3) -0.003(2)
C6 0.058(4) 0.048(4) 0.095(5) -0.001(4) 0.048(4) 0.004(3)
C7 0.073(4) 0.034(3) 0.120(6) -0.008(4) 0.072(5) -0.001(3)
C8 0.077(4) 0.040(3) 0.075(4) -0.007(3) 0.057(4) -0.011(3)
C9 0.107(6) 0.062(4) 0.079(5) -0.017(4) 0.072(5) -0.012(4)
C10 0.116(6) 0.074(5) 0.049(4) -0.016(4) 0.053(4) -0.025(5)
C11 0.071(4) 0.061(4) 0.042(3) -0.004(3) 0.022(3) -0.007(3)
C12 0.050(3) 0.035(3) 0.052(3) -0.002(2) 0.031(3) -0.007(2)
C13 0.036(3) 0.035(3) 0.051(3) -0.002(2) 0.022(2) -0.006(2)
C15 0.061(4) 0.059(4) 0.060(4) 0.004(3) 0.033(3) -0.011(3)
C16 0.063(4) 0.066(4) 0.079(4) -0.019(4) 0.044(4) -0.028(4)
C17 0.042(3) 0.057(4) 0.056(3) -0.014(3) 0.023(3) -0.012(3)
C18 0.040(3) 0.082(5) 0.073(4) -0.019(4) 0.027(3) -0.010(3)
C19 0.032(3) 0.077(5) 0.068(4) -0.018(4) 0.016(3) 0.003(3)
C20 0.043(3) 0.058(4) 0.050(3) -0.013(3) 0.015(3) 0.005(3)
C21 0.046(3) 0.065(4) 0.056(4) 0.004(3) 0.007(3) 0.013(3)
C22 0.063(4) 0.069(5) 0.060(4) 0.020(3) 0.015(3) 0.011(4)
C23 0.051(3) 0.055(4) 0.061(4) 0.015(3) 0.021(3) 0.003(3)
C24 0.033(3) 0.050(3) 0.044(3) -0.012(2) 0.015(2) -0.005(2)
C25 0.039(3) 0.047(3) 0.040(3) -0.008(2) 0.021(2) -0.003(2)
C27 0.107(6) 0.053(4) 0.074(5) 0.005(4) 0.056(4) -0.006(4)
C28 0.146(9) 0.100(7) 0.061(5) 0.012(5) 0.043(6) -0.036(6)
C29 0.097(7) 0.107(8) 0.081(6) 0.042(6) 0.014(5) -0.022(6)
C30 0.064(5) 0.079(5) 0.115(7) 0.043(5) 0.039(5) -0.001(4)
C30' 0.059(4) 0.042(3) 0.065(4) 0.004(3) 0.037(3) -0.007(3)
C31 0.066(4) 0.043(3) 0.086(5) 0.009(3) 0.045(4) -0.003(3)
C32 0.051(3) 0.046(3) 0.068(4) 0.002(3) 0.031(3) -0.005(3)
N1 0.036(2) 0.039(2) 0.037(2) -0.0019(19) 0.0191(18) -0.0049(19)
N2 0.054(3) 0.046(3) 0.036(2) -0.004(2) 0.023(2) -0.011(2)
N3 0.037(2) 0.044(3) 0.038(2) -0.001(2) 0.0182(19) -0.002(2)
N4 0.039(2) 0.050(3) 0.048(3) 0.002(2) 0.019(2) 0.001(2)
O1 0.048(2) 0.042(2) 0.0421(19) -0.0037(16) 0.0190(17) -0.0051(17)
O2 0.044(2) 0.049(2) 0.052(2) -0.0058(18) 0.0257(17) 0.0022(17)
O3 0.041(2) 0.050(2) 0.051(2) -0.006(2) 0.0132(19) 0.0034(19)
O4 0.056(2) 0.048(2) 0.038(2) -0.0006(18) 0.0159(18) 0.0122(19)
O5 0.045(2) 0.058(3) 0.059(2) 0.001(2) 0.0178(19) 0.0068(19)
O6 0.061(2) 0.040(2) 0.052(2) -0.0021(18) 0.0229(19) 0.0054(18)
P1 0.0353(6) 0.0376(7) 0.0428(7) -0.0010(6) 0.0183(6) -0.0015(6)
P2 0.0465(8) 0.0430(8) 0.0373(7) 0.0013(6) 0.0167(6) 0.0041(6)
Cu1 0.0340(4) 0.0422(4) 0.0384(4) 0.0023(3) 0.0165(3) 0.0007(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
C14 N3 1.335(7) . ?
C14 C15 1.392(8) . ?
C14 H14 0.9300 . ?
C33 C38 1.364(12) . ?
C33 C34 1.368(11) . ?
C33 C39 1.486(9) . ?
C34 C35 1.432(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.353(19) . ?
C35 H35 0.9300 . ?
C36 C37 1.31(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.379(14) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 P2 1.797(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
O7 H7A 0.74(9) . ?
O7 H7B 1.13(11) . ?
O8 H8A 0.85(7) . ?
O8 H8B 1.04(7) . ?
O9 H9B 0.88(13) . ?
C2 N1 1.315(6) . ?
C2 C3 1.390(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.351(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(8) . ?
C4 H4 0.9300 . ?
C5 C13 1.392(7) . ?
C5 C6 1.416(8) . ?
C6 C7 1.337(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.445(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(9) . ?
C8 C12 1.408(7) . ?
C9 C10 1.351(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.413(9) . ?
C10 H10 0.9300 . ?
C11 N2 1.324(7) . ?
C11 H11 0.9300 . ?
C12 N2 1.362(7) . ?
C12 C13 1.438(7) . ?
C13 N1 1.365(6) . ?
C15 C16 1.356(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.404(9) . ?
C16 H16 0.9300 . ?
C17 C25 1.392(7) . ?
C17 C18 1.445(8) . ?
C18 C19 1.342(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.441(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(9) . ?
C20 C24 1.406(7) . ?
C21 C22 1.367(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(8) . ?
C22 H22 0.9300 . ?
C23 N4 1.330(7) . ?
C23 H23 0.9300 . ?
C24 N4 1.362(6) . ?
C24 C25 1.418(7) . ?
C25 N3 1.349(6) . ?
C27 C28 1.367(11) . ?
C27 C30' 1.378(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.348(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(10) . ?
C30 H30 0.9300 . ?
C30' C31 1.381(8) . ?
C30' C32 1.501(8) . ?
C31 H31 0.9300 . ?
C32 P1 1.809(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
N1 Cu1 1.980(4) . ?
N2 Cu1 2.181(4) . ?
N3 Cu1 2.051(4) . ?
N4 Cu1 1.986(4) . ?
O1 P1 1.502(4) . ?
O1 Cu1 1.957(3) . ?
O2 P1 1.496(4) . ?
O3 P1 1.571(4) . ?
O3 H3A 0.80(6) . ?
O4 P2 1.578(4) . ?
O4 H4A 0.83(7) . ?
O5 P2 1.493(4) . ?
O6 P2 1.497(4) . ?
O6 H7B 1.55(11) . ?

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
N3 C14 C15 122.5(5) . . ?
N3 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C38 C33 C34 118.0(8) . . ?
C38 C33 C39 119.8(8) . . ?
C34 C33 C39 122.1(8) . . ?
C33 C34 C35 120.3(11) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 115.7(13) . . ?
C36 C35 H35 122.2 . . ?
C34 C35 H35 122.2 . . ?
C37 C36 C35 126.4(16) . . ?
C37 C36 H36 116.8 . . ?
C35 C36 H36 116.8 . . ?
C36 C37 C38 116.3(15) . . ?
C36 C37 H37 121.9 . . ?
C38 C37 H37 121.9 . . ?
C33 C38 C37 123.3(13) . . ?
C33 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C33 C39 P2 116.0(4) . . ?
C33 C39 H39A 108.3 . . ?
P2 C39 H39A 108.3 . . ?
C33 C39 H39B 108.3 . . ?
P2 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
H7A O7 H7B 103(8) . . ?
H8A O8 H8B 98(6) . . ?
N1 C2 C3 123.3(5) . . ?
N1 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C13 C5 C4 117.7(5) . . ?
C13 C5 C6 119.0(6) . . ?
C4 C5 C6 123.2(6) . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 122.0(6) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C12 117.5(6) . . ?
C9 C8 C7 125.0(6) . . ?
C12 C8 C7 117.5(6) . . ?
C10 C9 C8 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.1(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
N2 C11 C10 121.9(6) . . ?
N2 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
N2 C12 C8 123.1(5) . . ?
N2 C12 C13 117.2(5) . . ?
C8 C12 C13 119.7(5) . . ?
N1 C13 C5 122.4(5) . . ?
N1 C13 C12 117.1(4) . . ?
C5 C13 C12 120.4(5) . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 119.8(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C25 C17 C16 116.7(5) . . ?
C25 C17 C18 118.6(6) . . ?
C16 C17 C18 124.6(6) . . ?
C19 C18 C17 121.6(6) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 120.8(6) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C24 117.8(5) . . ?
C21 C20 C19 124.2(6) . . ?
C24 C20 C19 118.0(6) . . ?
C22 C21 C20 119.3(5) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.3(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
N4 C23 C22 121.5(6) . . ?
N4 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
N4 C24 C20 122.2(5) . . ?
N4 C24 C25 116.7(4) . . ?
C20 C24 C25 121.2(5) . . ?
N3 C25 C17 123.9(5) . . ?
N3 C25 C24 116.2(4) . . ?
C17 C25 C24 119.8(5) . . ?
C28 C27 C30' 121.5(8) . . ?
C28 C27 H27 119.2 . . ?
C30' C27 H27 119.2 . . ?
C27 C28 C29 119.4(9) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 120.3(8) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.7(8) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C27 C30' C31 118.5(6) . . ?
C27 C30' C32 121.1(6) . . ?
C31 C30' C32 120.4(6) . . ?
C30' C31 C30 119.5(7) . . ?
C30' C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C30' C32 P1 114.1(4) . . ?
C30' C32 H32A 108.7 . . ?
P1 C32 H32A 108.7 . . ?
C30' C32 H32B 108.7 . . ?
P1 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C2 N1 C13 117.6(4) . . ?
C2 N1 Cu1 126.4(3) . . ?
C13 N1 Cu1 115.9(3) . . ?
C11 N2 C12 117.6(5) . . ?
C11 N2 Cu1 132.7(4) . . ?
C12 N2 Cu1 109.4(3) . . ?
C14 N3 C25 117.4(4) . . ?
C14 N3 Cu1 130.3(4) . . ?
C25 N3 Cu1 112.3(3) . . ?
C23 N4 C24 118.9(5) . . ?
C23 N4 Cu1 127.4(4) . . ?
C24 N4 Cu1 113.7(4) . . ?
P1 O1 Cu1 132.3(2) . . ?
P1 O3 H3A 107(5) . . ?
P2 O4 H4A 117(5) . . ?
P2 O6 H7B 114(3) . . ?
O2 P1 O1 116.5(2) . . ?
O2 P1 O3 110.7(2) . . ?
O1 P1 O3 106.8(2) . . ?
O2 P1 C32 109.7(2) . . ?
O1 P1 C32 108.0(2) . . ?
O3 P1 C32 104.3(2) . . ?
O5 P2 O6 117.1(2) . . ?
O5 P2 O4 111.2(2) . . ?
O6 P2 O4 106.3(2) . . ?
O5 P2 C39 107.0(3) . . ?
O6 P2 C39 109.2(3) . . ?
O4 P2 C39 105.4(3) . . ?
O1 Cu1 N1 92.80(15) . . ?
O1 Cu1 N4 92.14(17) . . ?
N1 Cu1 N4 174.93(18) . . ?
O1 Cu1 N3 149.67(16) . . ?
N1 Cu1 N3 95.14(16) . . ?
N4 Cu1 N3 81.11(17) . . ?
O1 Cu1 N2 99.50(15) . . ?
N1 Cu1 N2 80.15(16) . . ?
N4 Cu1 N2 97.93(18) . . ?
N3 Cu1 N2 110.69(16) . . ?

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
C38 C33 C34 C35 -0.7(13) . . . . ?
C39 C33 C34 C35 177.2(8) . . . . ?
C33 C34 C35 C36 1.7(19) . . . . ?
C34 C35 C36 C37 -3(3) . . . . ?
C35 C36 C37 C38 3(3) . . . . ?
C34 C33 C38 C37 0.5(16) . . . . ?
C39 C33 C38 C37 -177.4(11) . . . . ?
C36 C37 C38 C33 -1(2) . . . . ?
C38 C33 C39 P2 -107.8(8) . . . . ?
C34 C33 C39 P2 74.4(8) . . . . ?
N1 C2 C3 C4 -2.4(8) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
C3 C4 C5 C13 1.2(8) . . . . ?
C3 C4 C5 C6 -178.7(5) . . . . ?
C13 C5 C6 C7 -0.5(9) . . . . ?
C4 C5 C6 C7 179.3(6) . . . . ?
C5 C6 C7 C8 1.0(9) . . . . ?
C6 C7 C8 C9 179.6(6) . . . . ?
C6 C7 C8 C12 -0.8(9) . . . . ?
C12 C8 C9 C10 -1.3(9) . . . . ?
C7 C8 C9 C10 178.3(6) . . . . ?
C8 C9 C10 C11 0.5(10) . . . . ?
C9 C10 C11 N2 1.1(10) . . . . ?
C9 C8 C12 N2 0.8(8) . . . . ?
C7 C8 C12 N2 -178.8(5) . . . . ?
C9 C8 C12 C13 179.8(5) . . . . ?
C7 C8 C12 C13 0.2(8) . . . . ?
C4 C5 C13 N1 -2.4(7) . . . . ?
C6 C5 C13 N1 177.5(5) . . . . ?
C4 C5 C13 C12 -179.9(5) . . . . ?
C6 C5 C13 C12 0.0(7) . . . . ?
N2 C12 C13 N1 1.6(7) . . . . ?
C8 C12 C13 N1 -177.4(4) . . . . ?
N2 C12 C13 C5 179.3(4) . . . . ?
C8 C12 C13 C5 0.2(7) . . . . ?
N3 C14 C15 C16 0.2(9) . . . . ?
C14 C15 C16 C17 -0.2(9) . . . . ?
C15 C16 C17 C25 0.1(9) . . . . ?
C15 C16 C17 C18 178.4(6) . . . . ?
C25 C17 C18 C19 0.0(9) . . . . ?
C16 C17 C18 C19 -178.3(6) . . . . ?
C17 C18 C19 C20 0.2(9) . . . . ?
C18 C19 C20 C21 179.3(6) . . . . ?
C18 C19 C20 C24 -0.1(9) . . . . ?
C24 C20 C21 C22 0.7(9) . . . . ?
C19 C20 C21 C22 -178.7(6) . . . . ?
C20 C21 C22 C23 -0.2(10) . . . . ?
C21 C22 C23 N4 -0.3(11) . . . . ?
C21 C20 C24 N4 -0.7(8) . . . . ?
C19 C20 C24 N4 178.7(5) . . . . ?
C21 C20 C24 C25 -179.7(5) . . . . ?
C19 C20 C24 C25 -0.2(8) . . . . ?
C16 C17 C25 N3 0.1(8) . . . . ?
C18 C17 C25 N3 -178.3(5) . . . . ?
C16 C17 C25 C24 178.1(5) . . . . ?
C18 C17 C25 C24 -0.3(8) . . . . ?
N4 C24 C25 N3 -0.4(7) . . . . ?
C20 C24 C25 N3 178.6(5) . . . . ?
N4 C24 C25 C17 -178.6(5) . . . . ?
C20 C24 C25 C17 0.4(8) . . . . ?
C30' C27 C28 C29 0.2(12) . . . . ?
C27 C28 C29 C30 0.2(14) . . . . ?
C28 C29 C30 C31 0.2(13) . . . . ?
C28 C27 C30' C31 -0.9(10) . . . . ?
C28 C27 C30' C32 -179.3(6) . . . . ?
C27 C30' C31 C30 1.2(9) . . . . ?
C32 C30' C31 C30 179.6(5) . . . . ?
C29 C30 C31 C30' -0.9(10) . . . . ?
C27 C30' C32 P1 91.0(6) . . . . ?
C31 C30' C32 P1 -87.4(6) . . . . ?
C3 C2 N1 C13 1.3(7) . . . . ?
C3 C2 N1 Cu1 178.3(4) . . . . ?
C5 C13 N1 C2 1.2(7) . . . . ?
C12 C13 N1 C2 178.8(4) . . . . ?
C5 C13 N1 Cu1 -176.1(4) . . . . ?
C12 C13 N1 Cu1 1.4(6) . . . . ?
C10 C11 N2 C12 -1.6(8) . . . . ?
C10 C11 N2 Cu1 -175.1(4) . . . . ?
C8 C12 N2 C11 0.7(8) . . . . ?
C13 C12 N2 C11 -178.4(5) . . . . ?
C8 C12 N2 Cu1 175.6(4) . . . . ?
C13 C12 N2 Cu1 -3.5(5) . . . . ?
C15 C14 N3 C25 0.0(8) . . . . ?
C15 C14 N3 Cu1 -179.8(4) . . . . ?
C17 C25 N3 C14 -0.1(8) . . . . ?
C24 C25 N3 C14 -178.2(5) . . . . ?
C17 C25 N3 Cu1 179.7(4) . . . . ?
C24 C25 N3 Cu1 1.6(5) . . . . ?
C22 C23 N4 C24 0.2(9) . . . . ?
C22 C23 N4 Cu1 -179.4(5) . . . . ?
C20 C24 N4 C23 0.3(8) . . . . ?
C25 C24 N4 C23 179.3(5) . . . . ?
C20 C24 N4 Cu1 179.9(4) . . . . ?
C25 C24 N4 Cu1 -1.1(6) . . . . ?
Cu1 O1 P1 O2 41.0(4) . . . . ?
Cu1 O1 P1 O3 -83.3(3) . . . . ?
Cu1 O1 P1 C32 165.0(3) . . . . ?
C30' C32 P1 O2 82.3(5) . . . . ?
C30' C32 P1 O1 -45.7(5) . . . . ?
C30' C32 P1 O3 -159.0(4) . . . . ?
C33 C39 P2 O5 177.1(5) . . . . ?
C33 C39 P2 O6 -55.2(6) . . . . ?
C33 C39 P2 O4 58.7(6) . . . . ?
P1 O1 Cu1 N1 73.6(3) . . . . ?
P1 O1 Cu1 N4 -107.5(3) . . . . ?
P1 O1 Cu1 N3 -31.5(5) . . . . ?
P1 O1 Cu1 N2 154.1(3) . . . . ?
C2 N1 Cu1 O1 -80.4(4) . . . . ?
C13 N1 Cu1 O1 96.7(3) . . . . ?
C2 N1 Cu1 N4 112.3(19) . . . . ?
C13 N1 Cu1 N4 -71(2) . . . . ?
C2 N1 Cu1 N3 70.3(4) . . . . ?
C13 N1 Cu1 N3 -112.7(3) . . . . ?
C2 N1 Cu1 N2 -179.6(4) . . . . ?
C13 N1 Cu1 N2 -2.5(3) . . . . ?
C23 N4 Cu1 O1 -28.6(5) . . . . ?
C24 N4 Cu1 O1 151.7(4) . . . . ?
C23 N4 Cu1 N1 138.7(18) . . . . ?
C24 N4 Cu1 N1 -41(2) . . . . ?
C23 N4 Cu1 N3 -178.9(5) . . . . ?
C24 N4 Cu1 N3 1.5(4) . . . . ?
C23 N4 Cu1 N2 71.3(5) . . . . ?
C24 N4 Cu1 N2 -108.4(4) . . . . ?
C14 N3 Cu1 O1 99.2(5) . . . . ?
C25 N3 Cu1 O1 -80.6(4) . . . . ?
C14 N3 Cu1 N1 -5.3(5) . . . . ?
C25 N3 Cu1 N1 174.9(3) . . . . ?
C14 N3 Cu1 N4 178.1(5) . . . . ?
C25 N3 Cu1 N4 -1.7(3) . . . . ?
C14 N3 Cu1 N2 -86.7(5) . . . . ?
C25 N3 Cu1 N2 93.5(4) . . . . ?
C11 N2 Cu1 O1 85.9(5) . . . . ?
C12 N2 Cu1 O1 -88.0(3) . . . . ?
C11 N2 Cu1 N1 177.1(5) . . . . ?
C12 N2 Cu1 N1 3.2(3) . . . . ?
C11 N2 Cu1 N4 -7.7(5) . . . . ?
C12 N2 Cu1 N4 178.5(3) . . . . ?
C11 N2 Cu1 N3 -91.1(5) . . . . ?
C12 N2 Cu1 N3 95.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        65.11
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.090

#==========================================================================

# END