# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       zhp8613@163.com
_publ_contact_author_name        'Pei Zhou'
loop_
_publ_author_name
'Pei Zhou'
'Hui Li'

data_bo706
_database_code_depnum_ccdc_archive 'CCDC 795270'
#TrackingRef 'complex 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H53.50 Cu N10 Na O30 P2'
_chemical_formula_weight         1074.71

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   14.842(3)
_cell_length_b                   8.6829(15)
_cell_length_c                   16.272(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.973(3)
_cell_angle_gamma                90.00
_cell_volume                     2091.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.48

_exptl_crystal_description       clavate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1119
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7608
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103(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  green
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16717
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9366
_reflns_number_gt                7758
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.0759P)^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       ?
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(11)
_refine_ls_number_reflns         9366
_refine_ls_number_parameters     635
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65471(3) 0.40550(5) 0.33553(3) 0.01496(11) Uani 1 1 d . . .
Na1 Na 0.78352(11) 0.75810(19) -0.14231(10) 0.0220(4) Uani 1 1 d . . .
P1 P 0.82629(7) 0.03635(11) 0.56522(6) 0.0133(2) Uani 1 1 d . . .
P2 P 0.39315(6) 0.78237(11) 0.15920(6) 0.01172(19) Uani 1 1 d . A .
C1 C 0.7974(3) 0.1745(4) 0.3167(2) 0.0159(8) Uani 1 1 d . . .
H1 H 0.8035 0.1632 0.3749 0.019 Uiso 1 1 calc R . .
C2 C 0.7482(3) 0.2390(4) 0.1943(2) 0.0134(7) Uani 1 1 d . . .
C3 C 0.6987(3) 0.2891(4) 0.1213(2) 0.0138(7) Uani 1 1 d . . .
C4 C 0.8191(3) 0.1628(4) 0.0504(2) 0.0156(8) Uani 1 1 d . . .
C5 C 0.8259(3) 0.1550(4) 0.1856(2) 0.0123(7) Uani 1 1 d . . .
C6 C 0.9398(3) 0.0293(4) 0.2871(2) 0.0143(7) Uani 1 1 d . . .
H6 H 0.9688 -0.0033 0.2363 0.017 Uiso 1 1 calc R . .
C7 C 1.0070(3) 0.1212(4) 0.3427(2) 0.0152(8) Uani 1 1 d . . .
H7 H 0.9740 0.1894 0.3800 0.018 Uiso 1 1 calc R . .
C8 C 1.0556(3) -0.0075(5) 0.3926(2) 0.0156(8) Uani 1 1 d . . .
H8 H 1.0802 0.0310 0.4476 0.019 Uiso 1 1 calc R . .
C9 C 0.9824(3) -0.1251(4) 0.4018(2) 0.0139(8) Uani 1 1 d . . .
H9 H 1.0096 -0.2297 0.3963 0.017 Uiso 1 1 calc R . .
C10 C 0.9351(3) -0.1214(4) 0.4810(2) 0.0169(8) Uani 1 1 d . . .
H10A H 0.8860 -0.1988 0.4784 0.020 Uiso 1 1 calc R . .
H10B H 0.9785 -0.1485 0.5277 0.020 Uiso 1 1 calc R . .
C11 C 0.6759(3) 0.6483(4) 0.2143(2) 0.0149(7) Uani 1 1 d . A .
H11 H 0.6121 0.6577 0.2068 0.018 Uiso 1 1 calc R . .
C12 C 0.8200(3) 0.6746(4) 0.1933(2) 0.0132(7) Uani 1 1 d . A .
C13 C 0.9698(3) 0.6624(4) 0.2013(2) 0.0140(7) Uani 1 1 d . A .
C14 C 0.8897(3) 0.5338(4) 0.3081(2) 0.0144(7) Uani 1 1 d . A .
C15 C 0.8097(2) 0.5843(4) 0.2624(2) 0.0112(7) Uani 1 1 d . . .
C16 C 0.7133(2) 0.8023(4) 0.0896(2) 0.0119(7) Uani 1 1 d . A .
H16 H 0.7703 0.8428 0.0684 0.014 Uiso 1 1 calc R . .
C17 C 0.6611(2) 0.7109(4) 0.0217(2) 0.0125(7) Uani 1 1 d . . .
H17 H 0.6157 0.6420 0.0456 0.015 Uiso 1 1 calc R A .
C18 C 0.6142(3) 0.8403(4) -0.0276(2) 0.0140(7) Uani 1 1 d . A .
H18 H 0.5598 0.8033 -0.0617 0.017 Uiso 1 1 calc R . .
C19 C 0.5896(2) 0.9526(4) 0.0398(2) 0.0116(7) Uani 1 1 d . . .
H19 H 0.5976 1.0596 0.0188 0.014 Uiso 1 1 calc R A .
C20 C 0.4953(2) 0.9409(4) 0.0695(2) 0.0157(8) Uani 1 1 d . A .
H20A H 0.4870 1.0217 0.1113 0.019 Uiso 1 1 calc R . .
H20B H 0.4503 0.9585 0.0227 0.019 Uiso 1 1 calc R . .
C23 C 0.0592(5) 1.0006(10) -0.0086(5) 0.074(2) Uani 1 1 d D . .
H23A H 0.0896 0.9179 -0.0369 0.089 Uiso 1 1 calc R . .
H23B H 0.1042 1.0735 0.0150 0.089 Uiso 1 1 calc R . .
H23C H 0.0173 1.0544 -0.0481 0.089 Uiso 1 1 calc R . .
H9N H 1.014(2) 0.540(5) 0.301(2) 0.009(10) Uiso 1 1 d D . .
H3O H 1.073(4) 0.292(3) 0.319(3) 0.031(14) Uiso 1 1 d D . .
H4O H 1.147(3) -0.142(4) 0.370(3) 0.036(16) Uiso 1 1 d D . .
H11O H 0.702(3) 0.553(4) -0.049(2) 0.021(13) Uiso 1 1 d D . .
H12O H 0.665(5) 0.979(6) -0.106(4) 0.08(2) Uiso 1 1 d D . .
N1 N 0.7313(2) 0.2497(4) 0.2774(2) 0.0140(7) Uani 1 1 d . . .
N2 N 0.8570(2) 0.1138(4) 0.26457(19) 0.0142(6) Uani 1 1 d . . .
N3 N 0.8647(2) 0.1150(4) 0.1164(2) 0.0159(7) Uani 1 1 d . . .
N4 N 0.7416(2) 0.2489(4) 0.05098(19) 0.0148(7) Uani 1 1 d . . .
H4N H 0.7171 0.2812 0.0033 0.018 Uiso 1 1 calc R . .
N5 N 0.8472(2) 0.1315(4) -0.0251(2) 0.0199(7) Uani 1 1 d . . .
H5A H 0.8930(19) 0.082(2) -0.0295(3) 0.024 Uiso 1 1 calc R . .
H5B H 0.8182(12) 0.1619(13) -0.0659(17) 0.024 Uiso 1 1 calc R . .
N6 N 0.7182(2) 0.5691(4) 0.2739(2) 0.0138(7) Uani 1 1 d . . .
N7 N 0.7346(2) 0.7157(4) 0.16426(19) 0.0126(6) Uani 1 1 d . . .
N8 N 0.8963(2) 0.7161(4) 0.15891(19) 0.0145(6) Uani 1 1 d . . .
N9 N 0.9671(2) 0.5736(4) 0.27127(19) 0.0120(6) Uani 1 1 d D . .
N10 N 1.0507(2) 0.6987(4) 0.1764(2) 0.0190(7) Uani 1 1 d . . .
H0A H 1.0949 0.6538 0.1954 0.023 Uiso 1 1 d R A .
H0B H 1.0580 0.7616 0.1407 0.023 Uiso 1 1 d R . .
O1 O 0.91653(17) -0.1022(3) 0.33257(14) 0.0153(5) Uani 1 1 d . . .
O2 O 0.62549(19) 0.3600(3) 0.11286(17) 0.0213(6) Uani 1 1 d . . .
O3 O 1.0625(2) 0.2106(3) 0.29412(18) 0.0203(6) Uani 1 1 d D . .
O4 O 1.1263(2) -0.0647(3) 0.34545(17) 0.0205(6) Uani 1 1 d D . .
O5 O 0.8982(2) 0.0277(3) 0.49444(16) 0.0167(6) Uani 1 1 d . . .
O6 O 0.87553(18) -0.0177(3) 0.64545(16) 0.0146(5) Uani 1 1 d . . .
O7 O 0.74927(19) -0.0716(3) 0.53950(16) 0.0222(6) Uani 1 1 d . . .
O8 O 0.79998(19) 0.2042(3) 0.56729(17) 0.0183(6) Uani 1 1 d . . .
O9 O 0.65636(17) 0.9279(3) 0.10815(15) 0.0137(5) Uani 1 1 d . A .
O10 O 0.89643(19) 0.4634(3) 0.37449(17) 0.0194(6) Uani 1 1 d . . .
O11 O 0.72341(18) 0.6232(3) -0.02139(17) 0.0155(5) Uani 1 1 d D A .
O12 O 0.67895(17) 0.9064(4) -0.07601(16) 0.0169(5) Uani 1 1 d D A .
O13 O 0.48073(18) 0.7921(3) 0.10476(16) 0.0141(5) Uani 1 1 d . . .
O14 O 0.31312(17) 0.8397(3) 0.10425(15) 0.0140(5) Uani 1 1 d . . .
O15 O 0.41271(17) 0.8864(3) 0.23301(15) 0.0166(5) Uani 1 1 d . . .
O16 O 0.38787(19) 0.6143(3) 0.18093(16) 0.0168(6) Uani 1 1 d . . .
O17 O 0.5767(2) 0.5652(4) 0.3791(2) 0.0255(7) Uani 1 1 d . . .
H17A H 0.5959 0.6519 0.3898 0.031 Uiso 1 1 d R . .
H17B H 0.5579 0.5249 0.4222 0.031 Uiso 1 1 d R . .
O18 O 0.5891(3) 0.2385(4) 0.3862(2) 0.0368(9) Uani 1 1 d . . .
H18A H 0.5768 0.1691 0.3528 0.044 Uiso 1 1 d R . .
H18B H 0.5447 0.2614 0.4089 0.044 Uiso 1 1 d R . .
O19 O 0.74693(19) 0.4308(3) 0.45701(16) 0.0216(6) Uani 1 1 d . . .
H19A H 0.7968 0.4529 0.4407 0.026 Uiso 1 1 d R . .
H19B H 0.7536 0.3556 0.4875 0.026 Uiso 1 1 d R . .
O20 O 0.78533(19) 1.0024(4) -0.21529(17) 0.0203(6) Uani 1 1 d . A .
H02A H 0.8009 0.9949 -0.2626 0.024 Uiso 1 1 d R . .
H02B H 0.7366 1.0466 -0.2150 0.024 Uiso 1 1 d R . .
O21 O 0.6469(2) 0.6832(3) -0.23255(19) 0.0260(7) Uani 1 1 d . A .
H21A H 0.6349 0.5910 -0.2326 0.031 Uiso 1 1 d R . .
H21B H 0.5980 0.7333 -0.2315 0.031 Uiso 1 1 d R . .
O22 O 0.8288(2) 0.5035(4) -0.1701(2) 0.0306(8) Uani 1 1 d . A .
H22A H 0.7938 0.4352 -0.1593 0.037 Uiso 1 1 d R . .
H22B H 0.8586 0.4785 -0.2083 0.037 Uiso 1 1 d R . .
O23 O 0.9367(4) 0.8048(7) -0.1039(4) 0.0395(12) Uani 0.635(6) 1 d P A 1
H23F H 0.9563 0.8497 -0.0599 0.047 Uiso 0.635(6) 1 d PR A 1
H23G H 0.8983 0.8612 -0.1297 0.047 Uiso 0.635(6) 1 d PR A 1
O24 O 0.5054(2) 0.3804(4) 0.23104(18) 0.0281(7) Uani 1 1 d . . .
H24A H 0.4685 0.4515 0.2192 0.034 Uiso 1 1 d R . .
H24B H 0.5427 0.3790 0.1942 0.034 Uiso 1 1 d R . .
O25 O 0.5816(2) 0.9839(4) 0.2721(2) 0.0367(8) Uani 1 1 d . . .
H25C H 0.6073 0.9709 0.2275 0.044 Uiso 1 1 d R . .
H25D H 0.5270 0.9549 0.2642 0.044 Uiso 1 1 d R . .
O26 O 0.7246(3) 0.6495(5) 0.6160(3) 0.0534(11) Uani 1 1 d . . .
H26C H 0.7013 0.6631 0.6617 0.064 Uiso 1 1 d R . .
H26D H 0.7317 0.7370 0.5939 0.064 Uiso 1 1 d R . .
O27 O 0.3770(10) 0.744(2) 0.3849(9) 0.0493(17) Uani 0.319(9) 1 d P B 1
H27C H 0.3213 0.7362 0.3936 0.059 Uiso 0.319(9) 1 d PR B 1
H27D H 0.3814 0.7865 0.3383 0.059 Uiso 0.319(9) 1 d PR B 1
O28 O 0.0136(4) 0.9411(6) 0.0510(4) 0.0810(16) Uani 1 1 d D . .
H28O H -0.0010 1.0116 0.0828 0.097 Uiso 1 1 calc R . .
O29 O 0.6371(4) 0.8424(6) 0.4173(3) 0.039(2) Uani 0.742(13) 1 d P C 1
H29B H 0.6838 0.8843 0.4408 0.046 Uiso 0.742(13) 1 d PR C 1
H29C H 0.6227 0.8851 0.3712 0.046 Uiso 0.742(13) 1 d PR C 1
O30 O 0.4994(12) 0.8807(19) 0.5059(7) 0.129(7) Uani 0.50 1 d P . .
H30C H 0.5423 0.9429 0.4989 0.155 Uiso 0.50 1 d PR D .
H30D H 0.5168 0.8078 0.4759 0.155 Uiso 0.50 1 d PR . .
O23' O 0.9157(6) 0.7631(12) -0.0322(7) 0.0395(12) Uani 0.365(6) 1 d P A 2
H23E H 0.9360 0.8077 0.0118 0.047 Uiso 0.365(6) 1 d PR A 2
O27' O 0.3627(5) 0.8433(10) 0.3888(4) 0.0493(17) Uani 0.681(9) 1 d P B 2
H27G H 0.3710 0.8503 0.3378 0.059 Uiso 0.681(9) 1 d PR B 2
H27H H 0.3121 0.7999 0.3941 0.059 Uiso 0.681(9) 1 d PR B 2
O29' O 0.7025(13) 0.8287(16) 0.3870(9) 0.040(6) Uani 0.258(13) 1 d P C 2
H29E H 0.7130 0.8728 0.4329 0.048 Uiso 0.258(13) 1 d PR C 2
H29H H 0.6729 0.8871 0.3530 0.048 Uiso 0.258(13) 1 d PR C 2
O30' O 0.4531(9) 0.9807(17) 0.4599(7) 0.090(4) Uani 0.50 1 d P D 2
H30E H 0.4935 1.0404 0.4436 0.108 Uiso 0.50 1 d PR D 2
H30F H 0.4019 1.0156 0.4420 0.108 Uiso 0.50 1 d PR D 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0176(2) 0.0127(2) 0.0149(2) 0.00192(19) 0.00319(16) -0.0006(2)
Na1 0.0217(8) 0.0198(8) 0.0252(8) -0.0005(7) 0.0056(7) 0.0009(7)
P1 0.0165(5) 0.0141(5) 0.0089(4) 0.0003(4) -0.0009(4) -0.0026(4)
P2 0.0125(4) 0.0125(4) 0.0102(4) -0.0017(4) 0.0010(3) -0.0018(4)
C1 0.0207(19) 0.0116(18) 0.0153(18) -0.0003(15) 0.0003(15) -0.0018(15)
C2 0.0161(17) 0.0097(17) 0.0145(17) 0.0014(14) 0.0024(14) -0.0024(14)
C3 0.0142(17) 0.0102(17) 0.0169(18) 0.0011(15) 0.0004(14) -0.0022(15)
C4 0.0167(18) 0.0133(17) 0.0169(18) 0.0022(15) 0.0025(15) -0.0034(15)
C5 0.0159(18) 0.0091(17) 0.0113(17) 0.0010(14) -0.0029(15) 0.0002(14)
C6 0.0215(19) 0.0114(18) 0.0099(16) -0.0007(15) 0.0004(14) 0.0041(15)
C7 0.0202(19) 0.0115(17) 0.0137(17) 0.0020(15) -0.0019(15) 0.0024(15)
C8 0.0142(18) 0.0196(19) 0.0124(17) -0.0029(15) -0.0026(14) 0.0030(15)
C9 0.0227(18) 0.0106(19) 0.0077(15) -0.0010(13) -0.0028(14) 0.0044(14)
C10 0.0273(19) 0.0097(19) 0.0138(17) -0.0001(14) 0.0017(15) 0.0035(16)
C11 0.0168(18) 0.0100(17) 0.0179(18) 0.0011(15) 0.0005(15) 0.0012(15)
C12 0.0137(17) 0.0117(17) 0.0138(17) 0.0004(15) -0.0025(15) 0.0003(15)
C13 0.0147(17) 0.0140(17) 0.0129(17) -0.0017(15) -0.0013(14) -0.0008(15)
C14 0.0200(19) 0.0086(17) 0.0146(17) -0.0040(14) 0.0007(15) 0.0016(15)
C15 0.0140(17) 0.0085(16) 0.0107(16) 0.0000(13) -0.0013(14) -0.0008(14)
C16 0.0114(16) 0.0112(17) 0.0130(17) 0.0030(14) -0.0007(14) -0.0010(14)
C17 0.0113(16) 0.0148(17) 0.0112(17) -0.0006(14) -0.0014(13) -0.0009(14)
C18 0.0144(17) 0.0163(17) 0.0112(16) 0.0016(15) -0.0007(14) -0.0039(15)
C19 0.0091(16) 0.0135(17) 0.0121(16) 0.0034(14) 0.0003(13) 0.0003(13)
C20 0.0143(17) 0.018(2) 0.0151(17) 0.0020(15) 0.0027(14) 0.0007(14)
C23 0.060(5) 0.071(5) 0.092(6) -0.011(5) 0.011(4) -0.024(4)
N1 0.0180(16) 0.0109(15) 0.0131(15) 0.0001(12) 0.0019(13) -0.0006(13)
N2 0.0173(16) 0.0152(15) 0.0096(14) 0.0012(13) -0.0018(12) 0.0014(13)
N3 0.0161(16) 0.0166(16) 0.0148(15) -0.0008(13) -0.0009(13) 0.0008(13)
N4 0.0153(16) 0.0178(17) 0.0109(14) 0.0035(13) -0.0018(12) 0.0001(13)
N5 0.0235(18) 0.0239(18) 0.0124(15) 0.0047(14) 0.0021(13) 0.0032(15)
N6 0.0179(16) 0.0103(15) 0.0127(15) 0.0040(13) -0.0030(13) -0.0036(13)
N7 0.0115(14) 0.0129(15) 0.0130(15) 0.0021(12) -0.0016(12) -0.0015(12)
N8 0.0159(15) 0.0143(15) 0.0133(15) 0.0016(13) 0.0000(12) 0.0011(13)
N9 0.0119(14) 0.0110(15) 0.0123(15) 0.0023(12) -0.0051(12) 0.0020(12)
N10 0.0112(15) 0.0234(18) 0.0225(17) 0.0075(15) 0.0017(13) 0.0015(14)
O1 0.0215(12) 0.0114(11) 0.0120(11) 0.0012(12) -0.0048(10) 0.0001(12)
O2 0.0162(13) 0.0271(16) 0.0200(14) 0.0024(12) -0.0021(11) 0.0050(12)
O3 0.0252(15) 0.0129(14) 0.0234(15) -0.0021(12) 0.0052(12) -0.0029(12)
O4 0.0249(15) 0.0191(16) 0.0179(14) 0.0028(12) 0.0036(12) 0.0085(12)
O5 0.0277(15) 0.0101(13) 0.0125(12) 0.0005(11) 0.0038(11) 0.0023(11)
O6 0.0161(13) 0.0177(13) 0.0095(12) 0.0012(10) -0.0012(10) 0.0007(11)
O7 0.0250(14) 0.0238(16) 0.0169(13) 0.0015(12) -0.0055(11) -0.0092(13)
O8 0.0213(14) 0.0175(14) 0.0159(13) 0.0010(11) -0.0001(11) 0.0018(12)
O9 0.0156(12) 0.0114(13) 0.0134(12) -0.0012(11) -0.0046(10) 0.0031(10)
O10 0.0195(14) 0.0214(14) 0.0165(13) 0.0086(12) -0.0045(11) 0.0007(12)
O11 0.0140(13) 0.0145(13) 0.0184(13) -0.0033(12) 0.0026(11) 0.0014(11)
O12 0.0174(12) 0.0186(13) 0.0153(12) 0.0082(13) 0.0053(10) 0.0037(13)
O13 0.0152(13) 0.0122(12) 0.0154(13) 0.0036(11) 0.0039(10) 0.0000(11)
O14 0.0129(12) 0.0193(13) 0.0097(12) -0.0017(11) -0.0002(10) 0.0002(11)
O15 0.0204(13) 0.0167(14) 0.0121(11) -0.0002(11) -0.0020(10) -0.0014(11)
O16 0.0217(14) 0.0127(13) 0.0163(13) -0.0001(11) 0.0029(11) -0.0017(11)
O17 0.0241(16) 0.0236(16) 0.0299(17) 0.0025(14) 0.0091(14) -0.0003(13)
O18 0.056(2) 0.0299(19) 0.0258(18) 0.0034(15) 0.0096(17) -0.0143(17)
O19 0.0227(14) 0.0247(16) 0.0176(13) 0.0029(12) 0.0017(11) -0.0033(12)
O20 0.0170(14) 0.0298(16) 0.0151(13) -0.0007(12) 0.0077(11) 0.0016(12)
O21 0.0261(16) 0.0173(15) 0.0348(17) 0.0011(13) 0.0026(14) -0.0018(13)
O22 0.0270(16) 0.0214(15) 0.046(2) -0.0057(15) 0.0232(15) -0.0032(13)
O23 0.025(2) 0.049(3) 0.044(3) -0.007(3) 0.000(2) 0.003(2)
O24 0.0358(17) 0.0251(18) 0.0238(15) 0.0028(13) 0.0058(13) 0.0061(14)
O25 0.0358(19) 0.041(2) 0.0319(18) -0.0044(16) -0.0063(15) -0.0134(17)
O26 0.068(3) 0.042(2) 0.053(2) 0.008(2) 0.025(2) -0.002(2)
O27 0.046(3) 0.065(4) 0.039(3) -0.014(4) 0.019(2) -0.016(4)
O28 0.083(4) 0.069(4) 0.094(4) 0.003(3) 0.029(3) 0.012(3)
O29 0.049(4) 0.037(3) 0.027(3) 0.010(2) -0.016(3) -0.018(3)
O30 0.201(14) 0.151(13) 0.046(5) 0.046(7) 0.086(8) 0.109(12)
O23' 0.025(2) 0.049(3) 0.044(3) -0.007(3) 0.000(2) 0.003(2)
O27' 0.046(3) 0.065(4) 0.039(3) -0.014(4) 0.019(2) -0.016(4)
O29' 0.060(13) 0.034(8) 0.024(7) -0.019(6) -0.015(8) 0.004(7)
O30' 0.093(9) 0.118(10) 0.066(7) 0.001(7) 0.047(7) 0.005(8)

_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 O18 1.960(3) . ?
Cu1 O17 1.969(3) . ?
Cu1 N6 2.010(3) . ?
Cu1 N1 2.041(3) . ?
Cu1 O19 2.335(3) . ?
Na1 O12 2.338(3) . ?
Na1 O23 2.351(6) . ?
Na1 O22 2.363(4) . ?
Na1 O20 2.432(3) . ?
Na1 O21 2.506(3) . ?
Na1 O11 2.506(3) . ?
Na1 O23' 2.564(10) . ?
P1 O8 1.510(3) . ?
P1 O7 1.515(3) . ?
P1 O6 1.525(3) . ?
P1 O5 1.625(3) . ?
P2 O16 1.505(3) . ?
P2 O15 1.515(3) . ?
P2 O14 1.520(3) . ?
P2 O13 1.625(3) . ?
C1 N1 1.308(5) . ?
C1 N2 1.372(5) . ?
C1 H1 0.9500 . ?
C2 C5 1.379(5) . ?
C2 N1 1.396(5) . ?
C2 C3 1.421(5) . ?
C3 O2 1.249(5) . ?
C3 N4 1.391(5) . ?
C4 N3 1.297(5) . ?
C4 N5 1.353(5) . ?
C4 N4 1.373(5) . ?
C5 N3 1.346(5) . ?
C5 N2 1.381(5) . ?
C6 O1 1.417(5) . ?
C6 N2 1.457(5) . ?
C6 C7 1.524(5) . ?
C6 H6 1.0000 . ?
C7 O3 1.413(5) . ?
C7 C8 1.533(5) . ?
C7 H7 1.0000 . ?
C8 O4 1.431(5) . ?
C8 C9 1.505(5) . ?
C8 H8 1.0000 . ?
C9 O1 1.453(4) . ?
C9 C10 1.511(5) . ?
C9 H9 1.0000 . ?
C10 O5 1.429(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N6 1.313(5) . ?
C11 N7 1.364(5) . ?
C11 H11 0.9500 . ?
C12 N8 1.347(5) . ?
C12 N7 1.370(5) . ?
C12 C15 1.388(5) . ?
C13 N10 1.333(5) . ?
C13 N8 1.334(5) . ?
C13 N9 1.378(5) . ?
C14 O10 1.240(5) . ?
C14 N9 1.376(5) . ?
C14 C15 1.426(5) . ?
C15 N6 1.390(5) . ?
C16 O9 1.425(4) . ?
C16 N7 1.445(4) . ?
C16 C17 1.527(5) . ?
C16 H16 1.0000 . ?
C17 O11 1.420(4) . ?
C17 C18 1.521(5) . ?
C17 H17 1.0000 . ?
C18 O12 1.407(4) . ?
C18 C19 1.531(5) . ?
C18 H18 1.0000 . ?
C19 O9 1.454(4) . ?
C19 C20 1.514(5) . ?
C19 H19 1.0000 . ?
C20 O13 1.437(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C23 O28 1.325(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N4 H4N 0.8800 . ?
N5 H5A 0.8095 . ?
N5 H5B 0.8095 . ?
N9 H9N 0.870(19) . ?
N10 H0A 0.8055 . ?
N10 H0B 0.8102 . ?
O3 H3O 0.819(10) . ?
O4 H4O 0.828(10) . ?
O11 H11O 0.814(10) . ?
O12 H12O 0.81(2) . ?
O17 H17A 0.8197 . ?
O17 H17B 0.8490 . ?
O18 H18A 0.8238 . ?
O18 H18B 0.8030 . ?
O19 H19A 0.8259 . ?
O19 H19B 0.8219 . ?
O20 H02A 0.8215 . ?
O20 H02B 0.8191 . ?
O21 H21A 0.8201 . ?
O21 H21B 0.8484 . ?
O22 H22A 0.8147 . ?
O22 H22B 0.8171 . ?
O23 H23F 0.8477 . ?
O23 H23G 0.8418 . ?
O24 H24A 0.8389 . ?
O24 H24B 0.8437 . ?
O25 H25C 0.8499 . ?
O25 H25D 0.8501 . ?
O26 H26C 0.8505 . ?
O26 H26D 0.8500 . ?
O27 H27C 0.8503 . ?
O27 H27D 0.8500 . ?
O28 H28O 0.8400 . ?
O29 H29B 0.8501 . ?
O29 H29C 0.8496 . ?
O30 H30C 0.8499 . ?
O30 H30D 0.8500 . ?
O23' H23E 0.8501 . ?
O27' H27G 0.8502 . ?
O27' H27H 0.8497 . ?
O29' H29E 0.8438 . ?
O29' H29H 0.8500 . ?
O30' H30E 0.8499 . ?
O30' H30F 0.8501 . ?

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
O18 Cu1 O17 92.75(14) . . ?
O18 Cu1 N6 174.97(14) . . ?
O17 Cu1 N6 89.40(14) . . ?
O18 Cu1 N1 90.78(15) . . ?
O17 Cu1 N1 173.48(14) . . ?
N6 Cu1 N1 86.66(12) . . ?
O18 Cu1 O19 89.56(13) . . ?
O17 Cu1 O19 87.35(12) . . ?
N6 Cu1 O19 95.08(12) . . ?
N1 Cu1 O19 98.16(12) . . ?
O18 Cu1 O24 78.22(13) . . ?
O17 Cu1 O24 78.85(12) . . ?
N6 Cu1 O24 97.76(11) . . ?
N1 Cu1 O24 96.53(12) . . ?
O19 Cu1 O24 160.99(9) . . ?
O12 Na1 O23 116.29(17) . . ?
O12 Na1 O22 144.13(13) . . ?
O23 Na1 O22 85.97(18) . . ?
O12 Na1 O20 76.99(11) . . ?
O23 Na1 O20 86.35(18) . . ?
O22 Na1 O20 135.21(13) . . ?
O12 Na1 O21 82.95(11) . . ?
O23 Na1 O21 158.30(17) . . ?
O22 Na1 O21 82.77(12) . . ?
O20 Na1 O21 88.64(11) . . ?
O12 Na1 O11 67.12(10) . . ?
O23 Na1 O11 105.18(17) . . ?
O22 Na1 O11 80.47(11) . . ?
O20 Na1 O11 143.84(11) . . ?
O21 Na1 O11 91.21(11) . . ?
O12 Na1 O23' 99.7(2) . . ?
O23 Na1 O23' 29.8(3) . . ?
O22 Na1 O23' 86.3(3) . . ?
O20 Na1 O23' 107.0(3) . . ?
O21 Na1 O23' 164.3(3) . . ?
O11 Na1 O23' 75.9(2) . . ?
O12 Na1 H23G 107.8 . . ?
O23 Na1 H23G 19.6 . . ?
O22 Na1 H23G 101.2 . . ?
O20 Na1 H23G 66.8 . . ?
O21 Na1 H23G 149.1 . . ?
O11 Na1 H23G 119.7 . . ?
O23' Na1 H23G 44.6 . . ?
O8 P1 O7 114.34(17) . . ?
O8 P1 O6 112.79(16) . . ?
O7 P1 O6 110.71(16) . . ?
O8 P1 O5 104.11(15) . . ?
O7 P1 O5 107.22(16) . . ?
O6 P1 O5 107.04(15) . . ?
O16 P2 O15 113.73(16) . . ?
O16 P2 O14 113.85(16) . . ?
O15 P2 O14 111.73(15) . . ?
O16 P2 O13 103.59(15) . . ?
O15 P2 O13 106.54(15) . . ?
O14 P2 O13 106.52(15) . . ?
N1 C1 N2 112.5(3) . . ?
N1 C1 H1 123.7 . . ?
N2 C1 H1 123.7 . . ?
C5 C2 N1 110.0(3) . . ?
C5 C2 C3 117.6(3) . . ?
N1 C2 C3 132.2(3) . . ?
O2 C3 N4 118.5(3) . . ?
O2 C3 C2 129.7(4) . . ?
N4 C3 C2 111.8(3) . . ?
N3 C4 N5 120.8(4) . . ?
N3 C4 N4 124.0(3) . . ?
N5 C4 N4 115.3(3) . . ?
N3 C5 C2 129.1(3) . . ?
N3 C5 N2 125.2(3) . . ?
C2 C5 N2 105.6(3) . . ?
O1 C6 N2 107.8(3) . . ?
O1 C6 C7 106.6(3) . . ?
N2 C6 C7 113.1(3) . . ?
O1 C6 H6 109.8 . . ?
N2 C6 H6 109.8 . . ?
C7 C6 H6 109.8 . . ?
O3 C7 C6 109.8(3) . . ?
O3 C7 C8 115.2(3) . . ?
C6 C7 C8 101.4(3) . . ?
O3 C7 H7 110.1 . . ?
C6 C7 H7 110.1 . . ?
C8 C7 H7 110.1 . . ?
O4 C8 C9 112.3(3) . . ?
O4 C8 C7 107.8(3) . . ?
C9 C8 C7 103.3(3) . . ?
O4 C8 H8 111.1 . . ?
C9 C8 H8 111.1 . . ?
C7 C8 H8 111.1 . . ?
O1 C9 C8 106.4(3) . . ?
O1 C9 C10 109.3(3) . . ?
C8 C9 C10 116.9(3) . . ?
O1 C9 H9 108.0 . . ?
C8 C9 H9 108.0 . . ?
C10 C9 H9 108.0 . . ?
O5 C10 C9 110.8(3) . . ?
O5 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
O5 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N6 C11 N7 112.0(3) . . ?
N6 C11 H11 124.0 . . ?
N7 C11 H11 124.0 . . ?
N8 C12 N7 124.9(3) . . ?
N8 C12 C15 129.1(3) . . ?
N7 C12 C15 106.0(3) . . ?
N10 C13 N8 118.8(3) . . ?
N10 C13 N9 117.5(3) . . ?
N8 C13 N9 123.7(3) . . ?
O10 C14 N9 119.0(3) . . ?
O10 C14 C15 128.3(4) . . ?
N9 C14 C15 112.8(3) . . ?
C12 C15 N6 109.0(3) . . ?
C12 C15 C14 117.5(3) . . ?
N6 C15 C14 133.4(3) . . ?
O9 C16 N7 108.5(3) . . ?
O9 C16 C17 105.8(3) . . ?
N7 C16 C17 114.1(3) . . ?
O9 C16 H16 109.4 . . ?
N7 C16 H16 109.4 . . ?
C17 C16 H16 109.4 . . ?
O11 C17 C18 115.2(3) . . ?
O11 C17 C16 108.7(3) . . ?
C18 C17 C16 100.9(3) . . ?
O11 C17 H17 110.6 . . ?
C18 C17 H17 110.6 . . ?
C16 C17 H17 110.6 . . ?
O12 C18 C17 106.9(3) . . ?
O12 C18 C19 110.3(3) . . ?
C17 C18 C19 102.5(3) . . ?
O12 C18 H18 112.2 . . ?
C17 C18 H18 112.2 . . ?
C19 C18 H18 112.2 . . ?
O9 C19 C20 110.0(3) . . ?
O9 C19 C18 105.7(3) . . ?
C20 C19 C18 117.2(3) . . ?
O9 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C18 C19 H19 107.9 . . ?
O13 C20 C19 110.9(3) . . ?
O13 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
O13 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
O28 C23 H23A 109.5 . . ?
O28 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O28 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 N1 C2 105.1(3) . . ?
C1 N1 Cu1 121.8(3) . . ?
C2 N1 Cu1 129.6(3) . . ?
C1 N2 C5 106.7(3) . . ?
C1 N2 C6 127.3(3) . . ?
C5 N2 C6 125.9(3) . . ?
C4 N3 C5 112.4(3) . . ?
C4 N4 C3 125.0(3) . . ?
C4 N4 H4N 117.5 . . ?
C3 N4 H4N 117.5 . . ?
C4 N5 H5A 120.0 . . ?
C4 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C11 N6 C15 105.8(3) . . ?
C11 N6 Cu1 121.5(3) . . ?
C15 N6 Cu1 129.1(3) . . ?
C11 N7 C12 107.2(3) . . ?
C11 N7 C16 127.8(3) . . ?
C12 N7 C16 124.7(3) . . ?
C13 N8 C12 111.9(3) . . ?
C14 N9 C13 124.9(3) . . ?
C14 N9 H9N 109(3) . . ?
C13 N9 H9N 126(3) . . ?
C13 N10 H0A 119.7 . . ?
C13 N10 H0B 123.1 . . ?
H0A N10 H0B 117.2 . . ?
C6 O1 C9 109.8(3) . . ?
C7 O3 H3O 108(4) . . ?
C8 O4 H4O 107(4) . . ?
C10 O5 P1 115.3(2) . . ?
C16 O9 C19 109.5(3) . . ?
C17 O11 Na1 114.6(2) . . ?
C17 O11 H11O 115(3) . . ?
Na1 O11 H11O 94(3) . . ?
C18 O12 Na1 122.3(3) . . ?
C18 O12 H12O 120(5) . . ?
Na1 O12 H12O 107(5) . . ?
C20 O13 P2 114.4(2) . . ?
Cu1 O17 H17A 121.2 . . ?
Cu1 O17 H17B 104.1 . . ?
H17A O17 H17B 109.5 . . ?
Cu1 O18 H18A 111.0 . . ?
Cu1 O18 H18B 117.3 . . ?
H18A O18 H18B 109.4 . . ?
Cu1 O19 H19A 103.6 . . ?
Cu1 O19 H19B 118.4 . . ?
H19A O19 H19B 107.8 . . ?
Na1 O20 H02A 113.7 . . ?
Na1 O20 H02B 111.4 . . ?
H02A O20 H02B 110.4 . . ?
Na1 O21 H21A 114.9 . . ?
Na1 O21 H21B 121.0 . . ?
H21A O21 H21B 108.3 . . ?
Na1 O22 H22A 116.5 . . ?
Na1 O22 H22B 124.7 . . ?
H22A O22 H22B 111.0 . . ?
Na1 O23 H23F 124.9 . . ?
Na1 O23 H23G 50.1 . . ?
H23F O23 H23G 109.6 . . ?
Cu1 O24 H24A 125.4 . . ?
Cu1 O24 H24B 84.2 . . ?
H24A O24 H24B 107.3 . . ?
H25C O25 H25D 108.2 . . ?
H26C O26 H26D 108.5 . . ?
H27C O27 H27D 108.6 . . ?
C23 O28 H28O 109.5 . . ?
H29B O29 H29C 111.0 . . ?
H30C O30 H30D 97.8 . . ?
Na1 O23' H23F 98.1 . . ?
Na1 O23' H23E 143.7 . . ?
H23F O23' H23E 81.9 . . ?
H27G O27' H27H 108.7 . . ?
H29E O29' H29H 111.1 . . ?
H30E O30' H30F 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C2 C3 O2 176.7(4) . . . . ?
N1 C2 C3 O2 1.1(7) . . . . ?
C5 C2 C3 N4 -2.9(5) . . . . ?
N1 C2 C3 N4 -178.4(4) . . . . ?
N1 C2 C5 N3 178.3(4) . . . . ?
C3 C2 C5 N3 1.9(6) . . . . ?
N1 C2 C5 N2 0.0(4) . . . . ?
C3 C2 C5 N2 -176.5(3) . . . . ?
O1 C6 C7 O3 154.1(3) . . . . ?
N2 C6 C7 O3 -87.7(4) . . . . ?
O1 C6 C7 C8 31.8(4) . . . . ?
N2 C6 C7 C8 150.1(3) . . . . ?
O3 C7 C8 O4 -33.7(4) . . . . ?
C6 C7 C8 O4 84.7(4) . . . . ?
O3 C7 C8 C9 -152.7(3) . . . . ?
C6 C7 C8 C9 -34.3(4) . . . . ?
O4 C8 C9 O1 -90.3(3) . . . . ?
C7 C8 C9 O1 25.5(4) . . . . ?
O4 C8 C9 C10 147.4(3) . . . . ?
C7 C8 C9 C10 -96.8(4) . . . . ?
O1 C9 C10 O5 -65.4(4) . . . . ?
C8 C9 C10 O5 55.4(4) . . . . ?
N8 C12 C15 N6 -178.5(4) . . . . ?
N7 C12 C15 N6 1.1(4) . . . . ?
N8 C12 C15 C14 4.3(6) . . . . ?
N7 C12 C15 C14 -176.1(3) . . . . ?
O10 C14 C15 C12 173.8(4) . . . . ?
N9 C14 C15 C12 -5.1(5) . . . . ?
O10 C14 C15 N6 -2.5(7) . . . . ?
N9 C14 C15 N6 178.6(4) . . . . ?
O9 C16 C17 O11 157.8(3) . . . . ?
N7 C16 C17 O11 -82.9(4) . . . . ?
O9 C16 C17 C18 36.3(3) . . . . ?
N7 C16 C17 C18 155.6(3) . . . . ?
O11 C17 C18 O12 -38.7(4) . . . . ?
C16 C17 C18 O12 78.1(3) . . . . ?
O11 C17 C18 C19 -154.8(3) . . . . ?
C16 C17 C18 C19 -38.0(3) . . . . ?
O12 C18 C19 O9 -86.1(3) . . . . ?
C17 C18 C19 O9 27.5(4) . . . . ?
O12 C18 C19 C20 151.0(3) . . . . ?
C17 C18 C19 C20 -95.5(4) . . . . ?
O9 C19 C20 O13 -59.5(4) . . . . ?
C18 C19 C20 O13 61.3(4) . . . . ?
N2 C1 N1 C2 -0.3(4) . . . . ?
N2 C1 N1 Cu1 -161.1(3) . . . . ?
C5 C2 N1 C1 0.2(4) . . . . ?
C3 C2 N1 C1 176.0(4) . . . . ?
C5 C2 N1 Cu1 158.9(3) . . . . ?
C3 C2 N1 Cu1 -25.3(6) . . . . ?
O18 Cu1 N1 C1 -76.1(3) . . . . ?
O17 Cu1 N1 C1 161.2(11) . . . . ?
N6 Cu1 N1 C1 108.3(3) . . . . ?
O19 Cu1 N1 C1 13.6(3) . . . . ?
O24 Cu1 N1 C1 -154.3(3) . . . . ?
O18 Cu1 N1 C2 128.3(3) . . . . ?
O17 Cu1 N1 C2 5.5(15) . . . . ?
N6 Cu1 N1 C2 -47.4(3) . . . . ?
O19 Cu1 N1 C2 -142.1(3) . . . . ?
O24 Cu1 N1 C2 50.0(3) . . . . ?
N1 C1 N2 C5 0.3(4) . . . . ?
N1 C1 N2 C6 177.2(3) . . . . ?
N3 C5 N2 C1 -178.6(4) . . . . ?
C2 C5 N2 C1 -0.2(4) . . . . ?
N3 C5 N2 C6 4.4(6) . . . . ?
C2 C5 N2 C6 -177.2(3) . . . . ?
O1 C6 N2 C1 59.1(5) . . . . ?
C7 C6 N2 C1 -58.5(5) . . . . ?
O1 C6 N2 C5 -124.6(4) . . . . ?
C7 C6 N2 C5 117.9(4) . . . . ?
N5 C4 N3 C5 -179.2(4) . . . . ?
N4 C4 N3 C5 2.1(5) . . . . ?
C2 C5 N3 C4 -1.2(6) . . . . ?
N2 C5 N3 C4 176.8(4) . . . . ?
N3 C4 N4 C3 -3.9(6) . . . . ?
N5 C4 N4 C3 177.3(3) . . . . ?
O2 C3 N4 C4 -175.6(3) . . . . ?
C2 C3 N4 C4 4.0(5) . . . . ?
N7 C11 N6 C15 -0.3(4) . . . . ?
N7 C11 N6 Cu1 -160.6(3) . . . . ?
C12 C15 N6 C11 -0.5(4) . . . . ?
C14 C15 N6 C11 176.0(4) . . . . ?
C12 C15 N6 Cu1 157.8(3) . . . . ?
C14 C15 N6 Cu1 -25.7(6) . . . . ?
O18 Cu1 N6 C11 50(2) . . . . ?
O17 Cu1 N6 C11 -65.0(3) . . . . ?
N1 Cu1 N6 C11 109.8(3) . . . . ?
O19 Cu1 N6 C11 -152.3(3) . . . . ?
O24 Cu1 N6 C11 13.7(3) . . . . ?
O18 Cu1 N6 C15 -105.0(18) . . . . ?
O17 Cu1 N6 C15 139.7(3) . . . . ?
N1 Cu1 N6 C15 -45.5(3) . . . . ?
O19 Cu1 N6 C15 52.4(3) . . . . ?
O24 Cu1 N6 C15 -141.7(3) . . . . ?
N6 C11 N7 C12 1.0(4) . . . . ?
N6 C11 N7 C16 175.3(3) . . . . ?
N8 C12 N7 C11 178.4(4) . . . . ?
C15 C12 N7 C11 -1.2(4) . . . . ?
N8 C12 N7 C16 3.8(6) . . . . ?
C15 C12 N7 C16 -175.8(3) . . . . ?
O9 C16 N7 C11 57.3(5) . . . . ?
C17 C16 N7 C11 -60.5(5) . . . . ?
O9 C16 N7 C12 -129.3(4) . . . . ?
C17 C16 N7 C12 113.0(4) . . . . ?
N10 C13 N8 C12 -177.6(4) . . . . ?
N9 C13 N8 C12 0.7(5) . . . . ?
N7 C12 N8 C13 178.6(4) . . . . ?
C15 C12 N8 C13 -1.8(6) . . . . ?
O10 C14 N9 C13 -174.4(3) . . . . ?
C15 C14 N9 C13 4.6(5) . . . . ?
N10 C13 N9 C14 175.9(4) . . . . ?
N8 C13 N9 C14 -2.6(6) . . . . ?
N2 C6 O1 C9 -138.6(3) . . . . ?
C7 C6 O1 C9 -16.9(4) . . . . ?
C8 C9 O1 C6 -5.7(4) . . . . ?
C10 C9 O1 C6 121.3(3) . . . . ?
C9 C10 O5 P1 166.3(2) . . . . ?
O8 P1 O5 C10 179.1(3) . . . . ?
O7 P1 O5 C10 -59.4(3) . . . . ?
O6 P1 O5 C10 59.5(3) . . . . ?
N7 C16 O9 C19 -142.8(3) . . . . ?
C17 C16 O9 C19 -19.9(4) . . . . ?
C20 C19 O9 C16 122.5(3) . . . . ?
C18 C19 O9 C16 -4.9(4) . . . . ?
C18 C17 O11 Na1 22.2(4) . . . . ?
C16 C17 O11 Na1 -90.1(3) . . . . ?
O12 Na1 O11 C17 -1.3(2) . . . . ?
O23 Na1 O11 C17 111.3(3) . . . . ?
O22 Na1 O11 C17 -165.6(2) . . . . ?
O20 Na1 O11 C17 6.2(3) . . . . ?
O21 Na1 O11 C17 -83.1(2) . . . . ?
O23' Na1 O11 C17 105.8(3) . . . . ?
C17 C18 O12 Na1 40.6(4) . . . . ?
C19 C18 O12 Na1 151.3(2) . . . . ?
O23 Na1 O12 C18 -119.3(3) . . . . ?
O22 Na1 O12 C18 4.0(4) . . . . ?
O20 Na1 O12 C18 161.5(3) . . . . ?
O21 Na1 O12 C18 71.3(3) . . . . ?
O11 Na1 O12 C18 -23.0(2) . . . . ?
O23' Na1 O12 C18 -93.1(3) . . . . ?
C19 C20 O13 P2 164.9(2) . . . . ?
O16 P2 O13 C20 174.3(2) . . . . ?
O15 P2 O13 C20 -65.4(3) . . . . ?
O14 P2 O13 C20 54.0(3) . . . . ?

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
O19 H19A O10 0.83 1.89 2.687(4) 161.3 .
O19 H19B O8 0.82 1.94 2.741(4) 164.7 .
O23 H23G O20 0.84 2.44 3.273(7) 173.9 .
O24 H24A O16 0.84 1.93 2.762(4) 174.2 .
O24 H24B O2 0.84 1.87 2.717(4) 175.8 .
O25 H25C O9 0.85 2.15 2.999(4) 172.8 .
O25 H25D O15 0.85 1.83 2.680(4) 172.3 .
O27 H27D O15 0.85 2.00 2.847(15) 171.1 .
O29 H29C O25 0.85 1.89 2.739(6) 175.4 .
O17 H17A O29 0.82 1.81 2.628(6) 177.8 .
O17 H17A O29' 0.82 2.21 2.950(17) 150.9 .
O27' H27G O15 0.85 1.88 2.716(7) 167.7 .
O29' H29H O25 0.85 2.01 2.841(15) 166.3 .
N9 H9N O6 0.870(19) 1.87(2) 2.735(4) 171(4) 2_756
O3 H3O O6 0.819(10) 1.897(18) 2.693(4) 164(5) 2_756
O11 H11O O14 0.814(10) 2.061(19) 2.841(4) 160(5) 2_645
N4 H4N O14 0.88 1.85 2.716(4) 169.1 2_645
O21 H21A O15 0.82 1.91 2.724(4) 170.9 2_645
O22 H22A O14 0.81 2.05 2.814(4) 155.8 2_645
O12 H12O O16 0.81(2) 1.83(3) 2.631(4) 167(8) 2_655
O20 H02B O16 0.82 2.05 2.839(4) 161.5 2_655
O21 H21B O24 0.85 2.00 2.838(4) 171.1 2_655
O4 H4O O8 0.828(10) 1.825(12) 2.650(4) 174(6) 2_746
N10 H0B O28 0.81 2.20 2.956(7) 154.6 1_655
O23 H23F O28 0.85 2.10 2.942(9) 174.1 1_655
O17 H17B O30 0.85 1.95 2.763(11) 160.7 2_646
O17 H17B O30' 0.85 1.97 2.785(11) 159.7 2_646
O18 H18A O25 0.82 2.08 2.885(5) 165.1 1_545
O20 H02A O6 0.82 1.93 2.716(4) 161.3 1_564
O22 H22B O4 0.82 2.29 3.033(4) 151.6 2_755
O26 H26C O21 0.85 1.96 2.808(5) 177.2 1_556
O26 H26D O7 0.85 1.91 2.758(5) 177.2 1_565
O29 H29B O7 0.85 1.86 2.613(5) 147.0 1_565
O29' H29E O7 0.84 1.85 2.674(13) 167.1 1_565
O30' H30E O18 0.85 2.46 3.296(13) 170.4 1_565
O27 H27C O8 0.85 1.97 2.811(14) 170.0 2_656
O27' H27H O8 0.85 2.00 2.835(7) 167.5 2_656
O30' H30F O26 0.85 2.35 3.190(14) 169.7 2_656
N10 H0A O20 0.81 2.22 3.002(4) 165.0 2_745

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.836
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.102