# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Martin Schroder'
'Alexander J. Blake'
'Neil Champness'
'Caitlin J. Horn'
'Vito Lippolis'

_publ_contact_author_name        'Prof Martin Schroder'
_publ_contact_author_address     
;
School of Chemistry
University of Nottingham
University Park
Nottingham
NG7 2RD
UNITED KINGDOM
;

_publ_contact_author_email       M.SCHRODER@NOTTINGHAM.AC.UK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Construction of the first cross-linked double
helical polyiodide
;

data_ZNI8PY
_database_code_CSD               207149

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 N16 Zn2, 4(I3), 3(I2)'
_chemical_formula_sum            'C44 H36 I18 N16 Zn2'
_chemical_formula_weight         3203.87

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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/c

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

_cell_length_a                   15.505(2)
_cell_length_b                   11.280(1)
_cell_length_c                   21.938(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.268(2)
_cell_angle_gamma                90.00
_cell_volume                     3664(1)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9278
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.69

_exptl_crystal_description       Block
_exptl_crystal_colour            Red-black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2852
_exptl_absorpt_coefficient_mu    8.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(SADABS version 2.03; Bruker, 2001)'

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        none
_diffrn_reflns_number            22781
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         28.83
_reflns_number_total             8505
_reflns_number_gt                6774
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2003)'

_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^)+(0.0348P)^2^+16.20P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geometrically placed'
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8505
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_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
I1 I 0.65664(3) 1.26162(4) 0.70876(2) 0.03488(11) Uani 1 1 d . . .
I2 I 0.63446(3) 1.20194(4) 0.82443(3) 0.03959(12) Uani 1 1 d . . .
I3 I 0.59340(4) 1.19579(4) 0.97376(2) 0.03865(12) Uani 1 1 d . . .
I4 I 0.75216(3) 1.02928(5) 1.01037(2) 0.04048(13) Uani 1 1 d . . .
I5 I 0.89967(4) 0.86649(7) 1.04055(3) 0.0673(2) Uani 1 1 d . . .
I6 I 1.05845(3) 0.70800(4) 0.97499(2) 0.03848(12) Uani 1 1 d . . .
I7 I 1.18284(3) 0.54003(4) 0.94997(2) 0.03617(12) Uani 1 1 d . . .
I8 I 1.31609(3) 0.35674(4) 0.93208(2) 0.03735(12) Uani 1 1 d . . .
I9 I 1.01370(3) 0.75098(4) 0.814422(19) 0.02530(9) Uani 1 1 d . . .
Zn1 Zn 0.68138(4) 0.72811(5) 0.77365(3) 0.01413(13) Uani 1 1 d . . .
N1 N 0.5735(3) 0.6258(4) 0.7058(2) 0.0144(9) Uani 1 1 d . . .
N2 N 0.6490(3) 0.6893(4) 0.6340(2) 0.0177(10) Uani 1 1 d . . .
H2A H 0.6627 0.6819 0.5980 0.021 Uiso 1 1 calc R . .
N3 N 0.6956(3) 0.7613(4) 0.6818(2) 0.0150(9) Uani 1 1 d . . .
N4 N 0.7734(3) 0.8817(4) 0.7851(2) 0.0183(10) Uani 1 1 d . . .
N5 N 0.5893(3) 0.8245(4) 0.8161(2) 0.0154(9) Uani 1 1 d . . .
N6 N 0.6888(3) 0.7564(4) 0.9107(2) 0.0199(10) Uani 1 1 d . . .
H6A H 0.7121 0.7585 0.9525 0.024 Uiso 1 1 calc R . .
N7 N 0.7280(3) 0.6931(4) 0.8731(2) 0.0169(9) Uani 1 1 d . . .
N8 N 0.7865(3) 0.5863(4) 0.7871(2) 0.0152(9) Uani 1 1 d . . .
C1 C 0.5018(4) 0.5702(4) 0.7164(3) 0.0142(10) Uani 1 1 d . . .
C2 C 0.4348(4) 0.5158(5) 0.6685(3) 0.0196(12) Uani 1 1 d . . .
H2B H 0.3851 0.4786 0.6777 0.024 Uiso 1 1 calc R . .
C3 C 0.4415(4) 0.5163(5) 0.6069(3) 0.0229(12) Uani 1 1 d . . .
H3A H 0.3970 0.4777 0.5735 0.028 Uiso 1 1 calc R . .
C4 C 0.5133(4) 0.5734(5) 0.5943(3) 0.0220(12) Uani 1 1 d . . .
H4A H 0.5189 0.5758 0.5524 0.026 Uiso 1 1 calc R . .
C5 C 0.5776(3) 0.6277(5) 0.6458(2) 0.0151(10) Uani 1 1 d . . .
C6 C 0.7531(4) 0.8391(5) 0.6752(3) 0.0188(11) Uani 1 1 d . . .
H6B H 0.7674 0.8488 0.6363 0.023 Uiso 1 1 calc R . .
C7 C 0.7947(4) 0.9112(5) 0.7314(3) 0.0194(11) Uani 1 1 d . . .
C8 C 0.8509(4) 1.0050(5) 0.7288(3) 0.0273(13) Uani 1 1 d . . .
H8A H 0.8639 1.0242 0.6903 0.033 Uiso 1 1 calc R . .
C9 C 0.8883(5) 1.0710(6) 0.7847(4) 0.0385(17) Uani 1 1 d . . .
H9A H 0.9278 1.1354 0.7847 0.046 Uiso 1 1 calc R . .
C10 C 0.8669(4) 1.0414(6) 0.8398(4) 0.0339(16) Uani 1 1 d . . .
H10A H 0.8910 1.0851 0.8781 0.041 Uiso 1 1 calc R . .
C11 C 0.8091(4) 0.9460(6) 0.8374(3) 0.0259(13) Uani 1 1 d . . .
H11A H 0.7944 0.9257 0.8752 0.031 Uiso 1 1 calc R . .
C12 C 0.5125(3) 0.8832(4) 0.7857(2) 0.0143(10) Uani 1 1 d . . .
C13 C 0.4579(4) 0.9383(5) 0.8166(3) 0.0198(12) Uani 1 1 d . . .
H13A H 0.4050 0.9797 0.7935 0.024 Uiso 1 1 calc R . .
C14 C 0.4832(4) 0.9310(5) 0.8834(3) 0.0215(12) Uani 1 1 d . . .
H14A H 0.4482 0.9695 0.9064 0.026 Uiso 1 1 calc R . .
C15 C 0.5584(4) 0.8683(5) 0.9151(3) 0.0198(12) Uani 1 1 d . . .
H15A H 0.5750 0.8596 0.9602 0.024 Uiso 1 1 calc R . .
C16 C 0.6107(4) 0.8170(5) 0.8800(3) 0.0175(11) Uani 1 1 d . . .
C17 C 0.7973(4) 0.6269(5) 0.8959(3) 0.0212(12) Uani 1 1 d . . .
H17A H 0.8262 0.6207 0.9405 0.025 Uiso 1 1 calc R . .
C18 C 0.8290(4) 0.5615(5) 0.8491(3) 0.0210(12) Uani 1 1 d . . .
C19 C 0.8983(4) 0.4788(5) 0.8672(3) 0.0271(13) Uani 1 1 d . . .
H19A H 0.9274 0.4629 0.9110 0.033 Uiso 1 1 calc R . .
C20 C 0.9241(4) 0.4198(6) 0.8197(3) 0.0307(14) Uani 1 1 d . . .
H20A H 0.9717 0.3633 0.8307 0.037 Uiso 1 1 calc R . .
C21 C 0.8803(4) 0.4440(6) 0.7566(3) 0.0291(14) Uani 1 1 d . . .
H21A H 0.8963 0.4038 0.7234 0.035 Uiso 1 1 calc R . .
C22 C 0.8123(4) 0.5284(5) 0.7426(3) 0.0225(12) Uani 1 1 d . . .
H22A H 0.7826 0.5458 0.6990 0.027 Uiso 1 1 calc R . .

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
I1 0.0286(2) 0.0279(2) 0.0495(3) -0.00625(19) 0.0136(2) -0.00441(18)
I2 0.0433(3) 0.0240(2) 0.0548(3) 0.0027(2) 0.0196(2) 0.00063(19)
I3 0.0587(3) 0.0343(2) 0.0277(2) -0.01066(19) 0.0202(2) -0.0108(2)
I4 0.0382(3) 0.0552(3) 0.0315(2) -0.0262(2) 0.0157(2) -0.0216(2)
I5 0.0259(3) 0.1018(5) 0.0655(4) -0.0340(4) 0.0003(2) -0.0040(3)
I6 0.0404(3) 0.0480(3) 0.0262(2) 0.0041(2) 0.00852(19) -0.0071(2)
I7 0.0338(2) 0.0521(3) 0.0195(2) 0.01067(19) 0.00319(17) -0.0107(2)
I8 0.0391(3) 0.0502(3) 0.0230(2) 0.00857(19) 0.00961(18) 0.0007(2)
I9 0.01899(19) 0.0330(2) 0.0238(2) 0.00153(16) 0.00624(15) -0.00269(16)
Zn1 0.0127(3) 0.0194(3) 0.0095(3) -0.0003(2) 0.0021(2) -0.0012(2)
N1 0.012(2) 0.018(2) 0.012(2) -0.0024(17) 0.0009(16) 0.0026(18)
N2 0.019(2) 0.026(2) 0.009(2) -0.0010(18) 0.0047(18) 0.000(2)
N3 0.012(2) 0.020(2) 0.010(2) 0.0006(18) -0.0002(17) 0.0015(18)
N4 0.013(2) 0.024(2) 0.017(2) -0.0019(19) 0.0046(18) -0.0017(19)
N5 0.012(2) 0.019(2) 0.015(2) -0.0023(18) 0.0028(17) -0.0034(18)
N6 0.013(2) 0.037(3) 0.007(2) -0.0019(19) -0.0010(17) -0.002(2)
N7 0.017(2) 0.024(2) 0.009(2) -0.0002(18) 0.0023(17) -0.0051(19)
N8 0.008(2) 0.019(2) 0.016(2) 0.0013(18) -0.0001(17) -0.0015(17)
C1 0.013(3) 0.009(2) 0.020(3) -0.001(2) 0.006(2) 0.003(2)
C2 0.012(3) 0.019(3) 0.026(3) -0.005(2) 0.003(2) -0.003(2)
C3 0.017(3) 0.024(3) 0.023(3) -0.011(2) -0.002(2) 0.000(2)
C4 0.024(3) 0.025(3) 0.013(3) -0.007(2) 0.001(2) 0.001(2)
C5 0.010(2) 0.020(3) 0.014(3) -0.002(2) 0.0012(19) 0.006(2)
C6 0.016(3) 0.027(3) 0.016(3) 0.002(2) 0.008(2) 0.000(2)
C7 0.013(3) 0.019(3) 0.026(3) 0.004(2) 0.005(2) 0.002(2)
C8 0.026(3) 0.025(3) 0.031(3) 0.008(3) 0.010(3) -0.001(3)
C9 0.031(4) 0.026(3) 0.056(5) -0.005(3) 0.009(3) -0.013(3)
C10 0.026(3) 0.027(3) 0.047(4) -0.017(3) 0.010(3) -0.010(3)
C11 0.020(3) 0.032(3) 0.025(3) -0.010(3) 0.007(2) -0.005(3)
C12 0.014(3) 0.012(2) 0.018(3) -0.002(2) 0.007(2) -0.001(2)
C13 0.018(3) 0.015(3) 0.028(3) -0.005(2) 0.009(2) -0.003(2)
C14 0.024(3) 0.020(3) 0.023(3) -0.009(2) 0.009(2) -0.006(2)
C15 0.018(3) 0.025(3) 0.018(3) -0.011(2) 0.007(2) -0.008(2)
C16 0.019(3) 0.018(3) 0.015(3) -0.004(2) 0.005(2) -0.006(2)
C17 0.014(3) 0.030(3) 0.017(3) 0.007(2) 0.001(2) -0.001(2)
C18 0.014(3) 0.024(3) 0.025(3) 0.004(2) 0.006(2) 0.000(2)
C19 0.017(3) 0.028(3) 0.033(4) 0.011(3) 0.002(2) 0.006(3)
C20 0.021(3) 0.024(3) 0.043(4) 0.004(3) 0.003(3) 0.009(3)
C21 0.024(3) 0.031(3) 0.036(4) -0.005(3) 0.014(3) 0.000(3)
C22 0.017(3) 0.026(3) 0.023(3) -0.002(2) 0.003(2) 0.000(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 I2 2.7439(7) . ?
I3 I4 3.0097(8) . ?
I4 I5 2.8535(9) . ?
I6 I7 2.8705(8) . ?
I7 I8 3.0296(7) . ?
I9 I9 2.7308(8) 2_756 ?
Zn1 N1 2.206(4) . ?
Zn1 N3 2.125(4) . ?
Zn1 N4 2.211(5) . ?
Zn1 N5 2.208(4) . ?
Zn1 N7 2.122(4) . ?
Zn1 N8 2.240(4) . ?
N1 C5 1.336(7) . ?
N1 C1 1.356(7) . ?
N2 N3 1.354(6) . ?
N2 C5 1.394(7) . ?
N3 C6 1.290(7) . ?
N4 C11 1.332(7) . ?
N4 C7 1.357(7) . ?
N5 C16 1.344(7) . ?
N5 C12 1.354(7) . ?
N6 N7 1.363(6) . ?
N6 C16 1.380(7) . ?
N7 C17 1.281(7) . ?
N8 C22 1.331(7) . ?
N8 C18 1.354(7) . ?
C1 C2 1.382(8) . ?
C1 C1 1.494(10) 2_656 ?
C2 C3 1.385(8) . ?
C3 C4 1.383(8) . ?
C4 C5 1.406(7) . ?
C6 C7 1.458(8) . ?
C7 C8 1.382(8) . ?
C8 C9 1.404(10) . ?
C9 C10 1.386(10) . ?
C10 C11 1.391(9) . ?
C12 C13 1.380(7) . ?
C12 C12 1.496(10) 2_656 ?
C13 C14 1.401(8) . ?
C14 C15 1.365(8) . ?
C15 C16 1.398(7) . ?
C17 C18 1.463(8) . ?
C18 C19 1.388(8) . ?
C19 C20 1.392(9) . ?
C20 C21 1.376(9) . ?
C21 C22 1.386(9) . ?

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
I5 I4 I3 177.76(2) . . ?
I6 I7 I8 176.36(2) . . ?
N7 Zn1 N3 155.29(17) . . ?
N7 Zn1 N1 123.74(17) . . ?
N3 Zn1 N1 73.92(17) . . ?
N7 Zn1 N5 73.97(17) . . ?
N3 Zn1 N5 125.12(17) . . ?
N1 Zn1 N5 94.98(16) . . ?
N7 Zn1 N4 91.01(17) . . ?
N3 Zn1 N4 74.01(17) . . ?
N1 Zn1 N4 145.17(17) . . ?
N5 Zn1 N4 92.43(17) . . ?
N7 Zn1 N8 73.68(17) . . ?
N3 Zn1 N8 88.53(16) . . ?
N1 Zn1 N8 95.24(16) . . ?
N5 Zn1 N8 146.34(16) . . ?
N4 Zn1 N8 97.19(17) . . ?
C5 N1 C1 117.2(4) . . ?
C5 N1 Zn1 114.1(3) . . ?
C1 N1 Zn1 128.5(3) . . ?
N3 N2 C5 115.2(4) . . ?
C6 N3 N2 123.3(5) . . ?
C6 N3 Zn1 119.8(4) . . ?
N2 N3 Zn1 116.6(3) . . ?
C11 N4 C7 117.9(5) . . ?
C11 N4 Zn1 127.9(4) . . ?
C7 N4 Zn1 114.2(4) . . ?
C16 N5 C12 116.9(4) . . ?
C16 N5 Zn1 114.8(4) . . ?
C12 N5 Zn1 128.2(3) . . ?
N7 N6 C16 116.7(4) . . ?
C17 N7 N6 122.8(5) . . ?
C17 N7 Zn1 120.0(4) . . ?
N6 N7 Zn1 116.6(3) . . ?
C22 N8 C18 118.2(5) . . ?
C22 N8 Zn1 128.3(4) . . ?
C18 N8 Zn1 113.5(3) . . ?
N1 C1 C2 123.0(5) . . ?
N1 C1 C1 116.3(5) . 2_656 ?
C2 C1 C1 120.7(5) . 2_656 ?
C1 C2 C3 118.9(5) . . ?
C4 C3 C2 119.6(5) . . ?
C3 C4 C5 117.6(5) . . ?
N1 C5 N2 117.6(5) . . ?
N1 C5 C4 123.7(5) . . ?
N2 C5 C4 118.7(5) . . ?
N3 C6 C7 115.6(5) . . ?
N4 C7 C8 122.9(6) . . ?
N4 C7 C6 115.9(5) . . ?
C8 C7 C6 121.2(5) . . ?
C7 C8 C9 118.2(6) . . ?
C10 C9 C8 119.3(6) . . ?
C9 C10 C11 118.2(6) . . ?
N4 C11 C10 123.5(6) . . ?
N5 C12 C13 123.8(5) . . ?
N5 C12 C12 115.6(5) . 2_656 ?
C13 C12 C12 120.6(5) . 2_656 ?
C12 C13 C14 117.7(5) . . ?
C15 C14 C13 119.7(5) . . ?
C14 C15 C16 118.7(5) . . ?
N5 C16 N6 116.7(5) . . ?
N5 C16 C15 123.1(5) . . ?
N6 C16 C15 120.2(5) . . ?
N7 C17 C18 115.9(5) . . ?
N8 C18 C19 122.1(5) . . ?
N8 C18 C17 115.8(5) . . ?
C19 C18 C17 122.1(5) . . ?
C18 C19 C20 118.5(6) . . ?
C21 C20 C19 119.6(6) . . ?
C20 C21 C22 118.3(6) . . ?
N8 C22 C21 123.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.887
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.979

_refine_diff_density_max         1.21
_refine_diff_density_min         -2.35
_refine_diff_density_rms         0.22

#===END of CIF