# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
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#  except for the purpose of generating routine backup copies 
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data_y
_database_code_depnum_ccdc_archive 'CCDC 927994'
#TrackingRef 'JU98.CIF'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 N2 O22 P5 Zn6'
_chemical_formula_weight         1083.31
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'
Zn Zn 0.2839 1.4301 '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)/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   20.238(5)
_cell_length_b                   5.2827(13)
_cell_length_c                   28.859(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.663(13)
_cell_angle_gamma                90.00
_cell_volume                     2847.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2190
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      28.05
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2116
_exptl_absorpt_coefficient_mu    5.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(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 5.0cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19767
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         28.31
_reflns_number_total             7034
_reflns_number_gt                4356
_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.
Due to the disorders of P(5), O(21) and O(22) atoms, and one of MV
cations is disordered in two positions. Some distance and angle restraints
were applied. All Zn, P, O, N and C atoms were refined anisotropically.
PART, SAME, DELU instructions were introduced for the disordered atoms
during the process of the crystal structure refinement. Hydrogen atoms
were added except for the disorder atoms.
;
_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^)+(0.0583P)^2^+1.0600P] 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         7034
_refine_ls_number_parameters     465
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.013
_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
Zn1 Zn 0.96748(4) 1.03554(14) 0.76886(3) 0.01550(18) Uani 1 1 d . . .
Zn2 Zn 0.53716(4) 0.35290(14) 0.73426(3) 0.01605(18) Uani 1 1 d . . .
Zn3 Zn 0.65166(4) 0.53749(17) 0.89351(3) 0.0271(2) Uani 1 1 d . . .
Zn4 Zn 0.84061(4) 0.41960(15) 0.77453(3) 0.01746(19) Uani 1 1 d . . .
Zn5 Zn 0.84130(4) 0.83521(16) 0.61102(3) 0.0214(2) Uani 1 1 d . . .
Zn6 Zn 0.66445(4) 0.96565(15) 0.73498(3) 0.01804(19) Uani 1 1 d . . .
P1 P 0.80865(8) 0.9284(3) 0.70940(7) 0.0152(4) Uani 1 1 d . . .
P2 P 0.49636(8) 0.3646(3) 0.82865(6) 0.0143(4) Uani 1 1 d . . .
P3 P 0.69622(8) 0.4593(3) 0.80028(7) 0.0153(4) Uani 1 1 d . . .
P4 P 1.00351(8) 1.5247(3) 0.83105(6) 0.0133(4) Uani 1 1 d . . .
P5 P 0.7706(2) 0.9944(9) 0.50012(16) 0.0303(13) Uani 0.468(5) 1 d PD . 1
P5' P 0.74069(19) 0.7846(8) 0.49780(15) 0.0314(12) Uani 0.532(5) 1 d PD . 2
O1 O 1.0087(2) 1.3795(8) 0.78488(17) 0.0173(10) Uani 1 1 d . . .
O2 O 0.9307(2) 1.4707(9) 0.83188(18) 0.0228(11) Uani 1 1 d . . .
O3 O 0.8277(3) 0.6532(9) 0.7211(2) 0.0315(13) Uani 1 1 d . . .
O4 O 1.0144(2) 0.8074(9) 0.82350(18) 0.0235(11) Uani 1 1 d . . .
O5 O 0.8661(2) 1.0918(9) 0.75084(18) 0.0213(11) Uani 1 1 d . . .
O6 O 0.7694(2) 0.3891(10) 0.80147(19) 0.0295(13) Uani 1 1 d . . .
O7 O 0.6402(2) 0.2955(9) 0.75815(18) 0.0226(11) Uani 1 1 d . . .
O8 O 0.6931(3) 0.3862(10) 0.85043(19) 0.0283(12) Uani 1 1 d . . .
O9 O 0.5062(2) 0.5108(8) 0.78436(17) 0.0177(10) Uani 1 1 d . . .
O10 O 0.5524(2) 0.4468(9) 0.87818(17) 0.0214(11) Uani 1 1 d . . .
O11 O 0.6408(3) 0.9103(11) 0.8808(3) 0.067(2) Uani 1 1 d . . .
H1O1 H 0.6718 1.0127 0.8982 0.100 Uiso 1 1 d R . .
H1O2 H 0.6125 1.0135 0.8606 0.100 Uiso 1 1 d R . .
O12 O 0.4931(2) 0.5818(9) 0.67904(18) 0.0238(11) Uani 1 1 d . . .
O13 O 0.4219(2) 0.4203(9) 0.82617(17) 0.0224(11) Uani 1 1 d . . .
O14 O 0.7370(2) 1.0023(10) 0.7095(2) 0.0321(13) Uani 1 1 d . . .
O15 O 0.8098(3) 0.9942(9) 0.65862(19) 0.0274(12) Uani 1 1 d . . .
O16 O 0.8504(3) 0.4627(10) 0.6199(3) 0.057(2) Uani 1 1 d . . .
H2O1 H 0.8420 0.3368 0.6408 0.086 Uiso 1 1 d R . .
H2O2 H 0.8611 0.3749 0.5961 0.086 Uiso 1 1 d R . .
O17 O 1.0627(2) 1.4345(9) 0.87910(17) 0.0196(10) Uani 1 1 d . . .
O18 O 0.6765(3) 0.7365(9) 0.7886(2) 0.0303(13) Uani 1 1 d . . .
O19 O 0.7675(3) 0.8910(13) 0.5471(2) 0.0488(17) Uani 1 1 d . . .
O20 O 0.7025(4) 0.4538(18) 0.9630(2) 0.089(3) Uani 1 1 d . . .
O21 O 0.7964(10) 0.810(4) 0.4705(8) 0.074(6) Uani 0.468(5) 1 d PU . 1
O21' O 0.7962(7) 0.657(3) 0.4838(6) 0.051(4) Uani 0.532(5) 1 d PU . 2
O22 O 0.8275(6) 1.2212(18) 0.5215(5) 0.047(4) Uani 0.468(5) 1 d PD . 1
H22 H 0.8126 1.3593 0.5028 0.070 Uiso 0.468(5) 1 d PR . 1
O22' O 0.6812(4) 0.5629(17) 0.4966(4) 0.049(4) Uani 0.532(5) 1 d PD . 2
H22' H 0.6919 0.4284 0.4872 0.073 Uiso 0.532(5) 1 d PR . 2
N1 N 0.3774(2) 0.8486(9) 0.89980(17) 0.0336(16) Uani 1 1 d G . .
C1 C 0.4505(2) 0.8914(10) 0.91463(19) 0.049(3) Uani 1 1 d G . .
H1 H 0.4668 1.0124 0.8982 0.059 Uiso 1 1 calc R . .
C2 C 0.49908(17) 0.7534(11) 0.9541(2) 0.043(2) Uani 1 1 d G . .
H2 H 0.5480 0.7820 0.9640 0.052 Uiso 1 1 calc R . .
C3 C 0.4747(2) 0.5726(10) 0.97869(19) 0.0329(19) Uani 1 1 d G . .
C4 C 0.4016(3) 0.5297(11) 0.9639(2) 0.080(4) Uani 1 1 d G . .
H4 H 0.3853 0.4088 0.9803 0.096 Uiso 1 1 calc R . .
C5 C 0.35299(18) 0.6677(11) 0.9244(2) 0.062(3) Uani 1 1 d G . .
H5 H 0.3041 0.6391 0.9145 0.075 Uiso 1 1 calc R . .
C6 C 0.3259(5) 0.9971(18) 0.8599(4) 0.054(3) Uani 1 1 d . . .
H6A H 0.3421 1.0155 0.8329 0.080 Uiso 1 1 calc R . .
H6B H 0.3212 1.1612 0.8726 0.080 Uiso 1 1 calc R . .
H6C H 0.2803 0.9130 0.8479 0.080 Uiso 1 1 calc R . .
N2 N 0.9008(5) 0.4351(13) 0.4072(2) 0.040(4) Uani 0.50 1 d PGU A 3
C7 C 0.9745(5) 0.4670(16) 0.4241(3) 0.037(5) Uani 0.50 1 d PGU A 3
C8 C 1.0201(3) 0.2957(18) 0.4580(4) 0.033(4) Uani 0.50 1 d PGU A 3
C9 C 0.9920(4) 0.0925(14) 0.4750(3) 0.032(4) Uani 0.50 1 d PGU . .
C10 C 0.9183(4) 0.0606(10) 0.4581(3) 0.032(4) Uani 0.50 1 d PGU A 3
C11 C 0.8727(3) 0.2320(13) 0.4243(3) 0.038(4) Uani 0.50 1 d PGU A 3
N2' N 0.8735(4) 0.4112(13) 0.4161(3) 0.053(6) Uani 0.50 1 d PGU A 4
C7' C 0.9420(4) 0.3621(13) 0.4182(2) 0.049(6) Uani 0.50 1 d PGU A 4
C8' C 0.9868(3) 0.1981(13) 0.4544(3) 0.047(6) Uani 0.50 1 d PGU A 4
C9' C 0.9630(5) 0.0832(13) 0.4884(3) 0.035(4) Uani 0.50 1 d PGU . .
C10' C 0.8944(5) 0.1323(18) 0.4863(3) 0.053(5) Uani 0.50 1 d PGU A 4
C11' C 0.8497(3) 0.2963(19) 0.4501(4) 0.058(5) Uani 0.50 1 d PGU A 4
C12 C 0.8382(7) 0.609(2) 0.3747(4) 0.083(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
Zn1 0.0144(4) 0.0126(4) 0.0185(4) -0.0011(3) 0.0053(3) 0.0000(3)
Zn2 0.0147(4) 0.0130(4) 0.0204(4) -0.0008(3) 0.0067(3) 0.0003(3)
Zn3 0.0182(4) 0.0320(5) 0.0298(5) -0.0101(4) 0.0079(4) -0.0006(4)
Zn4 0.0121(4) 0.0165(4) 0.0229(4) -0.0028(3) 0.0057(3) 0.0003(3)
Zn5 0.0152(4) 0.0278(5) 0.0177(4) -0.0008(4) 0.0025(3) 0.0008(3)
Zn6 0.0124(4) 0.0181(4) 0.0232(4) -0.0026(4) 0.0064(3) 0.0003(3)
P1 0.0121(8) 0.0164(9) 0.0167(9) -0.0018(7) 0.0050(7) -0.0006(7)
P2 0.0126(8) 0.0151(9) 0.0141(8) -0.0001(7) 0.0040(7) 0.0002(6)
P3 0.0119(7) 0.0158(9) 0.0176(9) -0.0038(7) 0.0049(7) -0.0015(6)
P4 0.0114(8) 0.0143(9) 0.0128(8) -0.0003(7) 0.0032(6) -0.0016(6)
P5 0.031(2) 0.036(3) 0.020(2) 0.002(2) 0.0058(18) -0.009(2)
P5' 0.025(2) 0.035(3) 0.027(2) 0.0010(18) 0.0022(17) -0.0003(17)
O1 0.020(2) 0.015(2) 0.020(3) 0.000(2) 0.012(2) -0.0033(19)
O2 0.009(2) 0.036(3) 0.020(3) -0.003(2) 0.0026(19) -0.004(2)
O3 0.046(3) 0.016(3) 0.030(3) -0.005(2) 0.011(3) -0.006(2)
O4 0.031(3) 0.014(2) 0.020(3) 0.000(2) 0.005(2) -0.005(2)
O5 0.011(2) 0.016(2) 0.033(3) -0.009(2) 0.004(2) -0.0021(18)
O6 0.012(2) 0.046(3) 0.033(3) -0.009(3) 0.010(2) -0.002(2)
O7 0.013(2) 0.017(2) 0.034(3) -0.010(2) 0.004(2) -0.0010(18)
O8 0.028(3) 0.035(3) 0.025(3) 0.003(3) 0.014(2) 0.010(2)
O9 0.020(2) 0.013(2) 0.023(3) 0.000(2) 0.012(2) 0.0060(18)
O10 0.015(2) 0.026(3) 0.020(3) -0.004(2) 0.003(2) 0.000(2)
O11 0.032(3) 0.026(3) 0.129(7) -0.011(4) 0.015(4) -0.001(3)
O12 0.033(3) 0.015(2) 0.022(3) 0.003(2) 0.010(2) 0.001(2)
O13 0.013(2) 0.035(3) 0.018(3) 0.004(2) 0.0044(19) 0.004(2)
O14 0.016(2) 0.049(4) 0.034(3) -0.012(3) 0.013(2) -0.007(2)
O15 0.036(3) 0.028(3) 0.024(3) 0.004(2) 0.018(2) 0.013(2)
O16 0.041(4) 0.023(3) 0.105(6) 0.004(4) 0.025(4) -0.001(3)
O17 0.014(2) 0.027(3) 0.014(2) 0.006(2) 0.0018(18) 0.002(2)
O18 0.040(3) 0.012(3) 0.036(3) 0.006(2) 0.013(3) 0.007(2)
O19 0.039(3) 0.074(5) 0.017(3) 0.003(3) -0.008(3) 0.014(3)
O20 0.044(4) 0.162(9) 0.032(4) -0.043(5) -0.018(3) 0.026(5)
O21 0.086(13) 0.064(12) 0.094(16) -0.039(13) 0.060(12) -0.024(11)
O21' 0.041(7) 0.037(8) 0.087(11) -0.003(8) 0.037(7) 0.002(7)
O22 0.046(8) 0.034(7) 0.042(8) 0.013(6) -0.003(6) -0.016(6)
O22' 0.022(5) 0.106(10) 0.018(5) 0.002(6) 0.008(4) 0.037(6)
N1 0.026(3) 0.029(4) 0.033(4) 0.001(3) -0.004(3) 0.003(3)
C1 0.033(5) 0.065(7) 0.051(6) 0.030(5) 0.018(4) 0.008(5)
C2 0.029(4) 0.061(6) 0.044(5) 0.023(5) 0.019(4) 0.009(4)
C3 0.027(4) 0.036(5) 0.030(4) 0.002(4) 0.005(3) -0.004(3)
C4 0.023(5) 0.089(9) 0.098(9) 0.063(8) -0.010(5) -0.007(5)
C5 0.032(5) 0.052(6) 0.078(8) 0.036(6) -0.006(5) -0.013(4)
C6 0.053(6) 0.048(6) 0.048(6) 0.019(5) 0.006(5) 0.005(5)
N2 0.045(9) 0.028(9) 0.042(10) -0.002(8) 0.011(8) -0.003(7)
C7 0.035(9) 0.033(10) 0.039(10) -0.022(8) 0.008(8) -0.015(7)
C8 0.038(9) 0.028(9) 0.036(10) -0.013(8) 0.017(8) -0.009(7)
C9 0.029(9) 0.012(8) 0.044(11) 0.004(8) 0.001(8) 0.003(7)
C10 0.044(9) 0.020(8) 0.029(9) -0.004(7) 0.009(8) 0.007(7)
C11 0.039(9) 0.032(10) 0.045(11) -0.013(9) 0.018(8) -0.010(8)
N2' 0.085(12) 0.018(8) 0.021(8) -0.002(7) -0.019(9) 0.020(8)
C7' 0.075(15) 0.047(12) 0.020(9) 0.002(9) 0.012(10) 0.029(11)
C8' 0.057(12) 0.040(12) 0.040(11) -0.002(10) 0.015(10) 0.037(10)
C9' 0.040(10) 0.022(9) 0.042(11) -0.007(8) 0.015(9) -0.003(8)
C10' 0.041(10) 0.050(12) 0.060(13) 0.016(10) 0.012(9) 0.000(9)
C11' 0.059(12) 0.047(12) 0.060(13) 0.015(11) 0.016(10) 0.004(10)
C12 0.135(11) 0.042(6) 0.040(6) 0.013(5) -0.003(7) 0.046(7)
_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
Zn1 O4 1.920(5) . ?
Zn1 O5 1.934(4) . ?
Zn1 O1 1.974(4) 2_746 ?
Zn1 O1 1.978(5) . ?
Zn2 O12 1.924(5) . ?
Zn2 O7 1.952(4) . ?
Zn2 O9 1.969(4) . ?
Zn2 O9 1.990(4) 2_646 ?
Zn3 O20 1.920(7) . ?
Zn3 O8 1.921(5) . ?
Zn3 O10 1.943(4) . ?
Zn3 O11 2.000(6) . ?
Zn4 O6 1.890(5) . ?
Zn4 O3 1.912(5) . ?
Zn4 O2 1.952(4) 1_545 ?
Zn4 O5 2.001(5) 1_545 ?
Zn5 O19 1.897(5) . ?
Zn5 O15 1.916(5) . ?
Zn5 O17 1.924(4) 2_746 ?
Zn5 O16 1.984(6) . ?
Zn6 O14 1.888(5) . ?
Zn6 O18 1.904(5) . ?
Zn6 O13 1.962(4) 2_656 ?
Zn6 O7 1.994(5) 1_565 ?
P1 O14 1.503(5) . ?
P1 O3 1.509(5) . ?
P1 O15 1.515(5) . ?
P1 O5 1.567(5) . ?
P2 O10 1.506(5) . ?
P2 O13 1.509(5) . ?
P2 O12 1.537(5) 2_646 ?
P2 O9 1.571(5) . ?
P3 O6 1.514(5) . ?
P3 O18 1.521(5) . ?
P3 O8 1.523(5) . ?
P3 O7 1.565(5) . ?
P4 O2 1.511(5) . ?
P4 O17 1.518(4) . ?
P4 O4 1.537(5) 1_565 ?
P4 O1 1.576(5) . ?
P5 O20 1.408(7) 4_575 ?
P5 O19 1.484(7) . ?
P5 O21 1.514(18) . ?
P5 O22 1.611(6) . ?
P5' O19 1.428(7) . ?
P5' O21' 1.492(14) . ?
P5' O20 1.708(9) 4_575 ?
P5' O22' 1.671(6) . ?
O1 Zn1 1.974(4) 2_756 ?
O2 Zn4 1.952(4) 1_565 ?
O4 P4 1.537(5) 1_545 ?
O5 Zn4 2.001(5) 1_565 ?
O7 Zn6 1.994(5) 1_545 ?
O9 Zn2 1.990(4) 2_656 ?
O11 H1O1 0.8341 . ?
O11 H1O2 0.8416 . ?
O12 P2 1.537(5) 2_656 ?
O13 Zn6 1.962(4) 2_646 ?
O16 H2O1 0.9556 . ?
O16 H2O2 0.9224 . ?
O17 Zn5 1.924(4) 2_756 ?
O20 P5 1.408(7) 4_576 ?
O20 P5' 1.708(9) 4_576 ?
O22 H22 0.8880 . ?
O22' H22' 0.8200 . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
N1 C6 1.450(9) . ?
C1 C2 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 C3 1.477(7) 3_667 ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N2 C7 1.3900 . ?
N2 C11 1.3900 . ?
N2 C12 1.553(11) . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C9 C9' 1.437(11) 3_756 ?
C9 C9 1.667(16) 3_756 ?
C10 C11 1.3900 . ?
N2' C11' 1.3899 . ?
N2' C7' 1.3900 . ?
N2' C12 1.539(11) . ?
C7' C8' 1.3899 . ?
C8' C9' 1.3898 . ?
C9' C10' 1.3902 . ?
C9' C9 1.437(10) 3_756 ?
C9' C9' 1.641(15) 3_756 ?
C10' C11' 1.3900 . ?
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
O4 Zn1 O5 117.1(2) . . ?
O4 Zn1 O1 101.0(2) . 2_746 ?
O5 Zn1 O1 114.06(19) . 2_746 ?
O4 Zn1 O1 110.74(19) . . ?
O5 Zn1 O1 103.26(19) . . ?
O1 Zn1 O1 111.02(13) 2_746 . ?
O12 Zn2 O7 118.8(2) . . ?
O12 Zn2 O9 99.5(2) . . ?
O7 Zn2 O9 113.9(2) . . ?
O12 Zn2 O9 109.4(2) . 2_646 ?
O7 Zn2 O9 104.75(19) . 2_646 ?
O9 Zn2 O9 110.55(13) . 2_646 ?
O20 Zn3 O8 112.9(3) . . ?
O20 Zn3 O10 105.8(3) . . ?
O8 Zn3 O10 114.9(2) . . ?
O20 Zn3 O11 113.3(4) . . ?
O8 Zn3 O11 109.6(3) . . ?
O10 Zn3 O11 99.8(2) . . ?
O6 Zn4 O3 119.8(2) . . ?
O6 Zn4 O2 105.9(2) . 1_545 ?
O3 Zn4 O2 112.8(2) . 1_545 ?
O6 Zn4 O5 113.9(2) . 1_545 ?
O3 Zn4 O5 104.8(2) . 1_545 ?
O2 Zn4 O5 97.45(19) 1_545 1_545 ?
O19 Zn5 O15 106.0(2) . . ?
O19 Zn5 O17 118.2(2) . 2_746 ?
O15 Zn5 O17 111.7(2) . 2_746 ?
O19 Zn5 O16 106.2(3) . . ?
O15 Zn5 O16 112.4(3) . . ?
O17 Zn5 O16 102.3(2) 2_746 . ?
O14 Zn6 O18 120.4(2) . . ?
O14 Zn6 O13 102.7(2) . 2_656 ?
O18 Zn6 O13 116.3(2) . 2_656 ?
O14 Zn6 O7 111.7(2) . 1_565 ?
O18 Zn6 O7 104.7(2) . 1_565 ?
O13 Zn6 O7 99.15(19) 2_656 1_565 ?
O14 P1 O3 114.4(3) . . ?
O14 P1 O15 108.5(3) . . ?
O3 P1 O15 109.9(3) . . ?
O14 P1 O5 106.8(3) . . ?
O3 P1 O5 108.0(3) . . ?
O15 P1 O5 109.1(3) . . ?
O10 P2 O13 111.2(3) . . ?
O10 P2 O12 108.8(3) . 2_646 ?
O13 P2 O12 112.0(3) . 2_646 ?
O10 P2 O9 110.2(3) . . ?
O13 P2 O9 107.6(3) . . ?
O12 P2 O9 107.0(3) 2_646 . ?
O6 P3 O18 114.3(3) . . ?
O6 P3 O8 108.4(3) . . ?
O18 P3 O8 110.6(3) . . ?
O6 P3 O7 106.9(3) . . ?
O18 P3 O7 108.1(3) . . ?
O8 P3 O7 108.4(3) . . ?
O2 P4 O17 110.9(3) . . ?
O2 P4 O4 112.3(3) . 1_565 ?
O17 P4 O4 109.2(3) . 1_565 ?
O2 P4 O1 107.7(3) . . ?
O17 P4 O1 109.5(3) . . ?
O4 P4 O1 107.1(3) 1_565 . ?
O20 P5 O19 113.2(5) 4_575 . ?
O20 P5 O21 98.4(10) 4_575 . ?
O19 P5 O21 115.0(9) . . ?
O20 P5 O22 119.5(6) 4_575 . ?
O19 P5 O22 101.5(6) . . ?
O21 P5 O22 110.0(9) . . ?
O19 P5' O21' 114.2(7) . . ?
O19 P5' O20 100.3(5) . 4_575 ?
O21' P5' O20 115.1(7) . 4_575 ?
O19 P5' O22' 106.9(5) . . ?
O21' P5' O22' 106.8(7) . . ?
O20 P5' O22' 113.3(5) 4_575 . ?
P4 O1 Zn1 125.2(3) . 2_756 ?
P4 O1 Zn1 119.1(2) . . ?
Zn1 O1 Zn1 114.1(2) 2_756 . ?
P4 O2 Zn4 127.6(3) . 1_565 ?
P1 O3 Zn4 138.3(3) . . ?
P4 O4 Zn1 132.4(3) 1_545 . ?
P1 O5 Zn1 121.3(3) . . ?
P1 O5 Zn4 121.6(2) . 1_565 ?
Zn1 O5 Zn4 115.3(2) . 1_565 ?
P3 O6 Zn4 149.8(4) . . ?
P3 O7 Zn2 123.0(3) . . ?
P3 O7 Zn6 123.0(2) . 1_545 ?
Zn2 O7 Zn6 112.6(2) . 1_545 ?
P3 O8 Zn3 134.3(3) . . ?
P2 O9 Zn2 124.4(3) . . ?
P2 O9 Zn2 119.0(3) . 2_656 ?
Zn2 O9 Zn2 114.7(2) . 2_656 ?
P2 O10 Zn3 128.4(3) . . ?
Zn3 O11 H1O1 121.6 . . ?
Zn3 O11 H1O2 139.7 . . ?
H1O1 O11 H1O2 98.6 . . ?
P2 O12 Zn2 133.2(3) 2_656 . ?
P2 O13 Zn6 126.4(3) . 2_646 ?
P1 O14 Zn6 150.4(4) . . ?
P1 O15 Zn5 136.6(3) . . ?
Zn5 O16 H2O1 137.8 . . ?
Zn5 O16 H2O2 116.0 . . ?
H2O1 O16 H2O2 105.7 . . ?
P4 O17 Zn5 128.1(3) . 2_756 ?
P3 O18 Zn6 137.1(4) . . ?
P5' O19 P5 50.9(3) . . ?
P5' O19 Zn5 139.7(4) . . ?
P5 O19 Zn5 130.7(4) . . ?
P5 O20 P5' 46.1(3) 4_576 4_576 ?
P5 O20 Zn3 136.3(7) 4_576 . ?
P5' O20 Zn3 111.5(5) 4_576 . ?
P5 O22 H22 110.7 . . ?
P5' O22' H22' 109.4 . . ?
C1 N1 C5 120.0 . . ?
C1 N1 C6 120.7(5) . . ?
C5 N1 C6 119.3(5) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C3 119.1(6) . 3_667 ?
C2 C3 C3 120.8(7) . 3_667 ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 H5 120.0 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 N2 C11 120.0 . . ?
C7 N2 C12 131.0(8) . . ?
C11 N2 C12 108.7(8) . . ?
C8 C7 N2 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 C9' 121.9(13) . 3_756 ?
C10 C9 C9' 118.0(13) . 3_756 ?
C8 C9 C9 142.1(10) . 3_756 ?
C10 C9 C9 93.2(10) . 3_756 ?
C9' C9 C9 29.4(3) 3_756 3_756 ?
C11 C10 C9 120.0 . . ?
C10 C11 N2 120.0 . . ?
C11' N2' C7' 120.0 . . ?
C11' N2' C12 131.4(8) . . ?
C7' N2' C12 108.5(8) . . ?
C8' C7' N2' 120.0 . . ?
C9' C8' C7' 120.0 . . ?
C8' C9' C10' 120.0 . . ?
C8' C9' C9 120.5(13) . 3_756 ?
C10' C9' C9 119.5(13) . 3_756 ?
C8' C9' C9' 90.6(11) . 3_756 ?
C10' C9' C9' 149.0(11) . 3_756 ?
C9 C9' C9' 30.0(3) 3_756 3_756 ?
C11' C10' C9' 120.0 . . ?
N2' C11' C10' 120.0 . . ?
N2' C12 N2 26.30(17) . . ?
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.708
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.190