#Supplementary Material (ESI) for Dalton Transactions

#This journal is (c) The Royal Society of Chemistry 2001


data_global

_journal_coden_Cambridge 186

#===========================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name         'Prof. Dr. Rudi van Eldik'
_publ_contact_author_address
; Institut f\"ur Anorganische Chemie
Friedrich-Alexander-Universit\"at Erlangen-N\"urnberg
Egerlandstr. 1
D-86176 Erlangen
Germany
; 
_publ_contact_author_email        vaneldik@chemie.uni-erlangen.de
_publ_contact_author_fax          +49-9131-8527387
_publ_contact_author_phone        +49-9131-8527350

_publ_contact_letter
;
?
;
_publ_requested_journal           'Dalton Trans.'
_publ_requested_category          CM

# 2. TITLE AND AUTHOR LIST

_publ_section_title
;
Structural and mechanistic information on the reaction of bicarbonate with
Cu(II) and Zn(II) complexes of 2,2',2''-tris(2-aminoethyl)amine.
Identification of intermediate and product species.
;

loop_
_publ_author_name
_publ_author_address
'Zong-Wan, Mao'
;
Department of Chemistry
Zhongshan University
510275 Guangzhou
P.R. China
;
'Liehr, G\"unter'
;
Institut f\"ur Anorganische Chemie
Friedrich-Alexander-Universit\"at Erlangen-N\"urnberg
Egerlandstr. 1
D-91058 Erlangen
Germany
;
'van Eldik, Rudi'
;
Institut f\"ur Anorganische Chemie
Friedrich-Alexander-Universit\"at Erlangen-N\"urnberg
Egerlandstr. 1
D-91058 Erlangen
Germany
;



# 3. TEXT

_publ_section_exptl_refinement      
;
By Delaunay reduction the chosen space lattice allows the transformation
to a metric centered monoclinic cell (SG Cc), but this transformation 
was rejected, because a lot of then symmetrical equivalent reflections
showed significant differences in intensity. The chosen primitive triclinic
cell therefore contains 2 independent molecules, separated by a translation
vector and not a center of symmetry.
The refinement suffered from the number and the intensity of the 
observed reflections. The rather steep descent of the scattering power of the 
crystal forced to stop data collection at an angle of 25 respectively 23 deg. 
because of the poor signal-to-noise ratio for these reflections.
;

_publ_section_references            
;
Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A.
(1993) J. Appl. Cryst. 26, 343-350.

North, A.C.T., Phillips, D.C. & Mathews, F.S. (1968).
Acta Cryst. A24, 351-359.

Sheldrick, G.M. SHELXL97. Program for crystal structure
refinement. University of G\"ottingen, Germany, 1997.

Spek, A.L. (1987). Acta Cryst. C43, 1233-1235.

Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579.

Spek, A.L. (1990). Acta Cryst. A46, C-34.

Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66.

Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;


data_Cu-tren-carbonato-complex 

_database_code_CSD	156016


# 4. CHEMICAL DATA


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             Cu-tren-carbonato-complex 
_chemical_formula_moiety          'C19 H54 N12 Cu3 O3 4(Cl O4) (H2 O)'
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C19 H56 N12 Cl4 O20 Cu3' 
_chemical_formula_weight          1105.16 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

# 5. CRYSTAL DATA

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'    .0033    .0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'    .0000    .0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'    .0061    .0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'    .0106    .0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cl'  'Cl'    .1484    .1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cu'  'Cu'    .3201   1.2651 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    'P 1' 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 

_cell_length_a                    12.589(5) 
_cell_length_b                    13.239(5) 
_cell_length_c                    16.102(5) 
_cell_angle_alpha                 103.270(5) 
_cell_angle_beta                  101.580(5) 
_cell_angle_gamma                 117.610(5) 
_cell_volume                      2162.8(14) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       11.3  
_cell_measurement_theta_max       13 

_exptl_crystal_description        block 
_exptl_crystal_colour             blue 
_exptl_crystal_size_max           .65 
_exptl_crystal_size_mid           .38
_exptl_crystal_size_min           .45 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.61 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1118 
_exptl_absorpt_coefficient_mu     1.790 
_exptl_absorpt_correction_type    Psi-scans 
_exptl_absorpt_correction_details 'North/Phillips psi' 

_exptl_absorpt_correction_T_min   .42
_exptl_absorpt_correction_T_max   .49

_exptl_special_details 
; 
? 
;

# 6. EXPERIMENTAL DATA


_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Philips PW1100/10' 
_diffrn_measurement_method        Omega-2theta-scans 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   60 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             14387 
_diffrn_reflns_av_R_equivalents   0.1120 
_diffrn_reflns_av_sigmaI/netI     0.0371 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          2.31 
_diffrn_reflns_theta_max          25.0 
_reflns_number_total              14385 
_reflns_number_observed           12301 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'PWCH (Gomm, 1993)' 
_computing_cell_refinement        'PWCH (Gomm, 1993)' 
_computing_data_reduction         'Inread (Liehr, 1992)' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'teXan (MSC-Corp.), Pluton (Spek, 1998)' 
_computing_publication_material   'Platon (Spek 1998)'

# 7. REFINEMENT DATA

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w==1/[\s^2^(Fo^2^)+(0.1000P)^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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.032(8) 
_refine_ls_number_reflns          14385 
_refine_ls_number_parameters      1036 
_refine_ls_number_restraints      288 
_refine_ls_R_factor_all           0.0912 
_refine_ls_R_factor_obs           0.0712 
_refine_ls_wR_factor_all          0.2065 
_refine_ls_wR_factor_obs          0.1902 
_refine_ls_goodness_of_fit_all    1.636 
_refine_ls_goodness_of_fit_obs    1.729 
_refine_ls_restrained_S_all       1.634 
_refine_ls_restrained_S_obs       1.724 
_refine_ls_shift/esd_max          3.702 
_refine_ls_shift/esd_mean         0.269 

# 8. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
C1 C 0.0807(3) 1.0616(3) 0.2400(2) 0.0412(11) Uani 1 d D . 
O1 O 0.0339(2) 1.1309(2) 0.2367(2) 0.0508(9) Uani 1 d D . 
O2 O 0.1933(2) 1.1019(2) 0.2324(2) 0.0505(9) Uani 1 d D . 
O3 O 0.0219(2) 0.9629(2) 0.2521(2) 0.0464(8) Uani 1 d D . 
Cu1 Cu -0.13020(3) 1.08166(4) 0.25070(3) 0.04308(14) Uani 1 d D . 
N1 N -0.0558(4) 1.1311(4) 0.3911(2) 0.071(2) Uani 1 d D . 
C3 C -0.1563(5) 1.1351(7) 0.4261(4) 0.106(3) Uani 1 d . . 
H3A H -0.1580(5) 1.1031(7) 0.4747(4) 0.128 Uiso 1 calc R . 
H3B H -0.1286(5) 1.2206(7) 0.4535(4) 0.128 Uiso 1 calc R . 
C4 C -0.2771(5) 1.0749(7) 0.3670(5) 0.119(3) Uani 1 d . . 
H4A H -0.3154(5) 1.1209(7) 0.3859(5) 0.142 Uiso 1 calc R . 
H4B H -0.3245(5) 0.9962(7) 0.3728(5) 0.142 Uiso 1 calc R . 
N2 N -0.2403(3) 0.8939(3) 0.1715(3) 0.0699(15) Uani 1 d D . 
C5 C -0.3704(5) 0.8376(5) 0.1799(5) 0.095(2) Uani 1 d . . 
H5A H -0.4345(5) 0.7755(5) 0.1214(5) 0.114 Uiso 1 calc R . 
H5B H -0.3719(5) 0.7976(5) 0.2236(5) 0.114 Uiso 1 calc R . 
C6 C -0.4023(5) 0.9270(6) 0.2089(6) 0.121(3) Uani 1 d . . 
H6A H -0.4468(5) 0.9318(6) 0.1548(6) 0.145 Uiso 1 calc R . 
H6B H -0.4624(5) 0.8971(6) 0.2398(6) 0.145 Uiso 1 calc R . 
N3 N -0.1482(3) 1.1954(3) 0.1862(3) 0.0668(14) Uani 1 d D . 
C7 C -0.2689(5) 1.1897(5) 0.1848(5) 0.102(2) Uani 1 d . . 
H7A H -0.2525(5) 1.2721(5) 0.1995(5) 0.122 Uiso 1 calc R . 
H7B H -0.3315(5) 1.1406(5) 0.1233(5) 0.122 Uiso 1 calc R . 
C8 C -0.3212(4) 1.1416(5) 0.2438(4) 0.087(2) Uani 1 d . . 
H8A H -0.4133(4) 1.1028(5) 0.2172(4) 0.105 Uiso 1 calc R . 
H8B H -0.2911(4) 1.2097(5) 0.2997(4) 0.105 Uiso 1 calc R . 
N4 N -0.2969(3) 1.0518(3) 0.2693(2) 0.0580(12) Uani 1 d D . 
Cu2 Cu 0.28255(4) 1.25569(4) 0.21879(3) 0.04749(15) Uani 1 d D . 
N5 N 0.2984(3) 1.3580(4) 0.3447(3) 0.078(2) Uani 1 d D . 
C9 C 0.3689(5) 1.4859(5) 0.3605(4) 0.100(2) Uani 1 d . . 
H9A H 0.4596(5) 1.5212(5) 0.3915(4) 0.120 Uiso 1 calc R . 
H9B H 0.3403(5) 1.5282(5) 0.3988(4) 0.120 Uiso 1 calc R . 
C10 C 0.3469(5) 1.5004(5) 0.2694(5) 0.102(3) Uani 1 d . . 
H10A H 0.4024(5) 1.5858(5) 0.2782(5) 0.122 Uiso 1 calc R . 
H10B H 0.2587(5) 1.4773(5) 0.2435(5) 0.122 Uiso 1 calc R . 
N6 N 0.1784(4) 1.1852(3) 0.0820(3) 0.0714(15) Uani 1 d D . 
C11 C 0.1852(8) 1.2839(7) 0.0583(5) 0.141(4) Uani 1 d . . 
H11A H 0.1204(8) 1.2977(7) 0.0721(5) 0.169 Uiso 1 calc R . 
H11B H 0.1672(8) 1.2627(7) -0.0069(5) 0.169 Uiso 1 calc R . 
C12 C 0.3157(7) 1.4004(6) 0.1093(4) 0.119(3) Uani 1 d . . 
H12A H 0.3721(7) 1.4000(6) 0.0762(4) 0.143 Uiso 1 calc R . 
H12B H 0.3074(7) 1.4698(6) 0.1095(4) 0.143 Uiso 1 calc R . 
N7 N 0.4633(3) 1.2683(3) 0.2295(2) 0.0591(13) Uani 1 d D . 
C13 C 0.5375(4) 1.3638(5) 0.2021(4) 0.081(2) Uani 1 d . . 
H13A H 0.5147(4) 1.3324(5) 0.1363(4) 0.098 Uiso 1 calc R . 
H13B H 0.6277(4) 1.3947(5) 0.2303(4) 0.098 Uiso 1 calc R . 
C14 C 0.5134(5) 1.4691(6) 0.2306(4) 0.095(3) Uani 1 d . . 
H14A H 0.5524(5) 1.5118(6) 0.2964(4) 0.114 Uiso 1 calc R . 
H14B H 0.5522(5) 1.5276(6) 0.2025(4) 0.114 Uiso 1 calc R . 
N8 N 0.3749(4) 1.4185(3) 0.2016(3) 0.074(2) Uani 1 d D . 
Cu3 Cu 0.08890(3) 0.85805(4) 0.24505(3) 0.04236(14) Uani 1 d D . 
N9 N -0.0547(3) 0.7294(3) 0.2814(2) 0.0604(13) Uani 1 d D . 
C15 C -0.0145(5) 0.6491(4) 0.3044(3) 0.073(2) Uani 1 d . . 
H15A H -0.0880(5) 0.5730(4) 0.2988(3) 0.087 Uiso 1 calc R . 
H15B H 0.0459(5) 0.6887(4) 0.3666(3) 0.087 Uiso 1 calc R . 
C16 C 0.0499(4) 0.6232(4) 0.2362(4) 0.067(2) Uani 1 d . . 
H16A H 0.0871(4) 0.5780(4) 0.2536(4) 0.081 Uiso 1 calc R . 
H16B H -0.0143(4) 0.5733(4) 0.1753(4) 0.081 Uiso 1 calc R . 
N10 N 0.2624(3) 0.9802(3) 0.3492(3) 0.0600(13) Uani 1 d D . 
C17 C 0.3468(4) 0.9349(4) 0.3384(4) 0.066(2) Uani 1 d . . 
H17A H 0.4208(4) 0.9756(4) 0.3941(4) 0.080 Uiso 1 calc R . 
H17B H 0.3766(4) 0.9508(4) 0.2890(4) 0.080 Uiso 1 calc R . 
C18 C 0.2698(4) 0.7988(4) 0.3173(3) 0.062(2) Uani 1 d . . 
H18A H 0.3205(4) 0.7638(4) 0.3053(3) 0.075 Uiso 1 calc R . 
H18B H 0.2466(4) 0.7836(4) 0.3691(3) 0.075 Uiso 1 calc R . 
N11 N 0.0493(3) 0.8088(3) 0.1039(2) 0.0557(12) Uani 1 d D . 
C19 C 0.0701(4) 0.7053(4) 0.0735(4) 0.069(2) Uani 1 d . . 
H19A H -0.0075(4) 0.6274(4) 0.0598(4) 0.083 Uiso 1 calc R . 
H19B H 0.0916(4) 0.7036(4) 0.0188(4) 0.083 Uiso 1 calc R . 
C20 C 0.1750(4) 0.7252(4) 0.1475(3) 0.065(2) Uani 1 d . . 
H20A H 0.2541(4) 0.7980(4) 0.1552(3) 0.078 Uiso 1 calc R . 
H20B H 0.1851(4) 0.6559(4) 0.1310(3) 0.078 Uiso 1 calc R . 
N12 N 0.1522(3) 0.7408(3) 0.2358(2) 0.0530(12) Uani 1 d D . 
C2 C 0.3274(3) 0.8078(3) 0.7316(3) 0.0435(12) Uani 1 d D . 
O4 O 0.4471(2) 0.8555(2) 0.7413(2) 0.0524(9) Uani 1 d D . 
O5 O 0.2555(2) 0.6959(2) 0.7202(2) 0.0457(8) Uani 1 d D . 
O6 O 0.2833(2) 0.8802(2) 0.7359(2) 0.0539(9) Uani 1 d D . 
Cu4 Cu 0.55035(4) 1.02361(4) 0.75427(3) 0.04707(15) Uani 1 d D . 
N13 N 0.4417(3) 1.0027(4) 0.6300(3) 0.075(2) Uani 1 d D . 
C21 C 0.4970(6) 1.1116(5) 0.6102(4) 0.095(2) Uani 1 d . . 
H21A H 0.4311(6) 1.1158(5) 0.5709(4) 0.115 Uiso 1 calc R . 
H21B H 0.5576(6) 1.1143(5) 0.5805(4) 0.115 Uiso 1 calc R . 
C22 C 0.5668(6) 1.2196(5) 0.7056(4) 0.090(2) Uani 1 d . . 
H22A H 0.6133(6) 1.2973(5) 0.6982(4) 0.108 Uiso 1 calc R . 
H22B H 0.5040(6) 1.2205(5) 0.7317(4) 0.108 Uiso 1 calc R . 
N14 N 0.7201(3) 1.0256(3) 0.7447(3) 0.0618(13) Uani 1 d D . 
C23 C 0.8242(5) 1.1529(5) 0.7738(5) 0.087(2) Uani 1 d . . 
H23A H 0.8884(5) 1.1569(5) 0.7476(5) 0.104 Uiso 1 calc R . 
H23B H 0.8646(5) 1.1881(5) 0.8397(5) 0.104 Uiso 1 calc R . 
C24 C 0.7700(5) 1.2249(6) 0.7421(4) 0.092(2) Uani 1 d . . 
H24A H 0.8357(5) 1.3118(6) 0.7685(4) 0.110 Uiso 1 calc R . 
H24B H 0.7432(5) 1.1990(6) 0.6761(4) 0.110 Uiso 1 calc R . 
N15 N 0.5837(3) 1.0896(3) 0.8916(2) 0.0677(14) Uani 1 d D . 
C25 C 0.6096(7) 1.2133(7) 0.9117(6) 0.140(3) Uani 1 d . . 
H25A H 0.6508(7) 1.2582(7) 0.9772(6) 0.168 Uiso 1 calc R . 
H25B H 0.5289(7) 1.2088(7) 0.8927(6) 0.168 Uiso 1 calc R . 
C26 C 0.6943(6) 1.2833(6) 0.8647(4) 0.105(3) Uani 1 d . . 
H26A H 0.6852(6) 1.3517(6) 0.8632(4) 0.126 Uiso 1 calc R . 
H26B H 0.7833(6) 1.3162(6) 0.8995(4) 0.126 Uiso 1 calc R . 
N16 N 0.6608(4) 1.2036(3) 0.7702(3) 0.070(2) Uani 1 d D . 
Cu5 Cu 0.33007(3) 0.59929(4) 0.72827(3) 0.04267(14) Uani 1 d D . 
N17 N 0.0753(3) 0.7106(3) 0.8016(3) 0.0661(14) Uani 1 d D . 
C33 C -0.0601(5) 0.6495(5) 0.7937(4) 0.086(2) Uani 1 d . . 
H33A H -0.0644(5) 0.6501(5) 0.8532(4) 0.104 Uiso 1 calc R . 
H33B H -0.1045(5) 0.5644(5) 0.7529(4) 0.104 Uiso 1 calc R . 
C34 C -0.1239(5) 0.7021(5) 0.7617(5) 0.098(2) Uani 1 d . . 
H34A H -0.2131(5) 0.6372(5) 0.7277(5) 0.118 Uiso 1 calc R . 
H34B H -0.1219(5) 0.7574(5) 0.8141(5) 0.118 Uiso 1 calc R . 
N18 N 0.1534(3) 0.9967(3) 0.7889(3) 0.071(2) Uani 1 d D . 
C35 C 0.0369(5) 0.9905(5) 0.7916(5) 0.104(2) Uani 1 d . . 
H35A H 0.0353(5) 0.9977(5) 0.8526(5) 0.125 Uiso 1 calc R . 
H35B H 0.0399(5) 1.0610(5) 0.7814(5) 0.125 Uiso 1 calc R . 
C36 C -0.0807(5) 0.8824(5) 0.7277(6) 0.105(3) Uani 1 d . . 
H36A H -0.1025(5) 0.8959(5) 0.6717(6) 0.126 Uiso 1 calc R . 
H36B H -0.1482(5) 0.8703(5) 0.7522(6) 0.126 Uiso 1 calc R . 
N19 N 0.0368(3) 0.7257(4) 0.5817(3) 0.075(2) Uani 1 d D . 
C37 C -0.0929(6) 0.7010(7) 0.5481(4) 0.106(3) Uani 1 d . . 
H37A H -0.0868(6) 0.7677(7) 0.5296(4) 0.127 Uiso 1 calc R . 
H37B H -0.1417(6) 0.6271(7) 0.4934(4) 0.127 Uiso 1 calc R . 
C38 C -0.1646(6) 0.6862(7) 0.6046(5) 0.114(3) Uani 1 d . . 
H38A H -0.2101(6) 0.6010(7) 0.5987(5) 0.137 Uiso 1 calc R . 
H38B H -0.2278(6) 0.7068(7) 0.5855(5) 0.137 Uiso 1 calc R . 
N20 N -0.0787(3) 0.7684(3) 0.7052(3) 0.0580(12) Uani 1 d D . 
Cu6 Cu 0.10634(3) 0.81814(4) 0.72263(3) 0.04359(14) Uani 1 d D . 
N21 N 0.1487(3) 0.4335(3) 0.6904(3) 0.0657(14) Uani 1 d D . 
C27 C 0.1679(5) 0.3313(4) 0.6703(4) 0.074(2) Uani 1 d . . 
H27A H 0.1659(5) 0.3072(4) 0.6081(4) 0.089 Uiso 1 calc R . 
H27B H 0.1001(5) 0.2614(4) 0.6765(4) 0.089 Uiso 1 calc R . 
C28 C 0.3006(4) 0.3732(4) 0.7385(4) 0.067(2) Uani 1 d . . 
H28A H 0.2982(4) 0.3859(4) 0.7997(4) 0.081 Uiso 1 calc R . 
H28B H 0.3199(4) 0.3102(4) 0.7218(4) 0.081 Uiso 1 calc R . 
N22 N 0.3989(3) 0.6180(3) 0.6233(2) 0.0565(12) Uani 1 d D . 
C29 C 0.4920(4) 0.5802(4) 0.6348(3) 0.064(2) Uani 1 d . . 
H29A H 0.5715(4) 0.6457(4) 0.6838(3) 0.077 Uiso 1 calc R . 
H29B H 0.5103(4) 0.5649(4) 0.5791(3) 0.077 Uiso 1 calc R . 
C30 C 0.4408(4) 0.4678(4) 0.6563(3) 0.0598(15) Uani 1 d . . 
H30A H 0.3676(4) 0.3992(4) 0.6042(3) 0.072 Uiso 1 calc R . 
H30B H 0.5060(4) 0.4481(4) 0.6700(3) 0.072 Uiso 1 calc R . 
N23 N 0.4322(3) 0.6898(3) 0.8688(2) 0.0573(13) Uani 1 d D . 
C31 C 0.4833(4) 0.6196(4) 0.8989(3) 0.068(2) Uani 1 d . . 
H31A H 0.4208(4) 0.5579(4) 0.9152(3) 0.082 Uiso 1 calc R . 
H31B H 0.5605(4) 0.6742(4) 0.9527(3) 0.082 Uiso 1 calc R . 
C32 C 0.5133(4) 0.5591(4) 0.8257(3) 0.065(2) Uani 1 d . . 
H32A H 0.5879(4) 0.6206(4) 0.8184(3) 0.078 Uiso 1 calc R . 
H32B H 0.5335(4) 0.5028(4) 0.8430(3) 0.078 Uiso 1 calc R . 
N24 N 0.4016(3) 0.4897(3) 0.7364(2) 0.0515(11) Uani 1 d D . 
Cl1 Cl 0.68632(10) 0.53292(10) 1.04103(9) 0.0660(4) Uani 1 d D . 
O7 O 0.7471(4) 0.5767(4) 0.9823(3) 0.112(2) Uani 1 d D . 
O8 O 0.5587(4) 0.4386(4) 0.9875(3) 0.112(2) Uani 1 d D . 
O9 O 0.7480(3) 0.4845(3) 1.0870(3) 0.092(2) Uani 1 d D . 
O10 O 0.6938(4) 0.6279(4) 1.1056(4) 0.134(2) Uani 1 d D . 
Cl2 Cl 0.80284(10) 0.95237(11) 0.95539(8) 0.0691(4) Uani 1 d D . 
O11 O 0.8767(5) 1.0719(3) 0.9583(3) 0.143(3) Uani 1 d D . 
O12 O 0.7354(4) 0.8681(4) 0.8646(3) 0.100(2) Uani 1 d D . 
O13 O 0.7076(3) 0.9520(4) 0.9926(3) 0.109(2) Uani 1 d D . 
O14 O 0.8800(3) 0.9238(3) 1.0070(3) 0.105(2) Uani 1 d D . 
Cl3 Cl 0.58457(14) 0.33486(13) 0.47872(10) 0.0793(5) Uani 1 d D . 
O15 O 0.6198(6) 0.4271(4) 0.4457(3) 0.174(4) Uani 1 d D . 
O16 O 0.6563(5) 0.3685(5) 0.5665(3) 0.153(3) Uani 1 d D . 
O17 O 0.4474(4) 0.2904(6) 0.4750(5) 0.194(4) Uani 1 d D . 
O18 O 0.5617(5) 0.2247(4) 0.4196(4) 0.153(3) Uani 1 d D . 
Cl4 Cl 0.08676(11) 0.47802(10) 0.43172(9) 0.0694(4) Uani 1 d D . 
O19 O 0.0720(5) 0.4325(5) 0.3364(3) 0.143(3) Uani 1 d D . 
O20 O 0.1738(3) 0.6033(3) 0.4671(3) 0.091(2) Uani 1 d D . 
O21 O 0.1330(3) 0.4185(3) 0.4752(3) 0.101(2) Uani 1 d D . 
O22 O -0.0329(3) 0.4535(4) 0.4342(4) 0.134(2) Uani 1 d D . 
Cl5 Cl 0.13183(10) 0.47917(10) 0.93169(8) 0.0642(4) Uani 1 d D . 
O23 O 0.0748(4) 0.5082(3) 0.8661(3) 0.113(2) Uani 1 d D . 
O24 O 0.2527(4) 0.5813(4) 0.9897(3) 0.120(2) Uani 1 d D . 
O25 O 0.0582(3) 0.4367(4) 0.9855(3) 0.103(2) Uani 1 d D . 
O26 O 0.1465(3) 0.3831(3) 0.8855(2) 0.0842(14) Uani 1 d D . 
Cl6 Cl 0.33370(10) 0.98376(11) 1.01791(8) 0.0673(4) Uani 1 d D . 
O27 O 0.4081(5) 1.0978(4) 1.0140(3) 0.139(3) Uani 1 d D . 
O28 O 0.3568(4) 0.9877(4) 1.1073(2) 0.100(2) Uani 1 d D . 
O29 O 0.3575(3) 0.9004(3) 0.9667(3) 0.104(2) Uani 1 d D . 
O30 O 0.2045(3) 0.9476(4) 0.9809(3) 0.102(2) Uani 1 d D . 
Cl7 Cl 0.59253(13) 0.84302(13) 0.49470(9) 0.0774(5) Uani 1 d D . 
O31 O 0.6574(6) 0.9669(4) 0.5253(4) 0.169(4) Uani 1 d D . 
O32 O 0.5725(5) 0.7930(5) 0.4034(3) 0.154(3) Uani 1 d D . 
O33 O 0.4636(4) 0.8020(6) 0.4995(5) 0.194(4) Uani 1 d D . 
O34 O 0.6393(5) 0.7996(4) 0.5506(4) 0.164(3) Uani 1 d D . 
Cl8 Cl 0.14101(10) 1.03300(10) 0.54133(9) 0.0684(4) Uani 1 d D . 
O35 O 0.2208(4) 1.0814(4) 0.6362(3) 0.124(2) Uani 1 d D . 
O36 O 0.0192(3) 1.0035(4) 0.5374(4) 0.137(2) Uani 1 d D . 
O37 O 0.1929(3) 1.1233(3) 0.5061(2) 0.0860(15) Uani 1 d D . 
O38 O 0.1495(3) 0.9331(3) 0.5011(3) 0.097(2) Uani 1 d D . 
O60 O 0.8123(6) 0.8220(5) 0.3768(4) 0.094(2) Uiso 1 d . . 
O61 O -0.0744(6) 0.4417(5) 0.5988(4) 0.098(2) Uiso 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 
C1 0.0347(11) 0.0485(14) 0.052(2) 0.0167(13) 0.0231(12) 0.0288(9) 
O1 0.0415(10) 0.0530(11) 0.0614(14) 0.0193(10) 0.0223(10) 0.0270(8) 
O2 0.0416(9) 0.0529(11) 0.0614(14) 0.0192(10) 0.0273(9) 0.0258(8) 
O3 0.0399(9) 0.0440(10) 0.0594(14) 0.0180(10) 0.0213(9) 0.0245(7) 
Cu1 0.03423(15) 0.0476(2) 0.0513(2) 0.0150(2) 0.01871(15) 0.02494(12) 
N1 0.063(2) 0.090(2) 0.062(2) 0.035(2) 0.027(2) 0.0382(15) 
C3 0.096(3) 0.134(4) 0.094(3) 0.038(3) 0.063(2) 0.056(3) 
C4 0.110(3) 0.176(4) 0.113(4) 0.052(4) 0.065(3) 0.099(2) 
N2 0.0513(14) 0.062(2) 0.095(3) 0.016(2) 0.0332(15) 0.0322(11) 
C5 0.067(2) 0.087(3) 0.110(4) 0.006(3) 0.035(2) 0.038(2) 
C6 0.082(2) 0.099(3) 0.176(6) 0.011(4) 0.060(3) 0.057(2) 
N3 0.0583(15) 0.073(2) 0.080(2) 0.032(2) 0.024(2) 0.0418(12) 
C7 0.101(3) 0.108(2) 0.126(4) 0.059(3) 0.030(3) 0.074(2) 
C8 0.082(2) 0.102(2) 0.117(4) 0.047(2) 0.046(2) 0.0709(15) 
N4 0.0490(13) 0.067(2) 0.060(2) 0.0176(14) 0.0261(13) 0.0327(11) 
Cu2 0.0389(2) 0.0490(2) 0.0541(2) 0.0157(2) 0.0199(2) 0.02343(13) 
N5 0.068(2) 0.077(2) 0.082(2) 0.010(2) 0.0441(15) 0.0346(14) 
C9 0.096(2) 0.086(3) 0.113(4) 0.005(3) 0.048(3) 0.055(2) 
C10 0.084(3) 0.066(2) 0.141(5) 0.026(3) 0.013(3) 0.048(2) 
N6 0.064(2) 0.073(2) 0.077(2) 0.039(2) 0.020(2) 0.0346(14) 
C11 0.108(5) 0.139(4) 0.137(5) 0.081(3) -0.001(4) 0.041(4) 
C12 0.111(5) 0.113(4) 0.097(4) 0.060(3) 0.007(4) 0.036(3) 
N7 0.0505(13) 0.070(2) 0.060(2) 0.0177(15) 0.0220(13) 0.0364(11) 
C13 0.064(2) 0.091(3) 0.094(3) 0.025(2) 0.044(2) 0.044(2) 
C14 0.089(3) 0.098(3) 0.101(3) 0.045(3) 0.055(2) 0.040(2) 
N8 0.074(2) 0.064(2) 0.080(2) 0.034(2) 0.030(2) 0.0311(15) 
Cu3 0.0355(2) 0.0475(2) 0.0473(2) 0.0170(2) 0.01714(15) 0.02387(12) 
N9 0.0552(15) 0.066(2) 0.068(2) 0.0312(14) 0.0326(13) 0.0309(12) 
C15 0.077(3) 0.065(2) 0.074(3) 0.038(2) 0.025(2) 0.032(2) 
C16 0.061(2) 0.059(2) 0.078(3) 0.031(2) 0.019(2) 0.029(2) 
N10 0.0432(13) 0.062(2) 0.068(2) 0.012(2) 0.0162(14) 0.0309(11) 
C17 0.048(2) 0.082(2) 0.072(3) 0.020(2) 0.010(2) 0.0448(13) 
C18 0.051(2) 0.073(2) 0.061(2) 0.018(2) 0.009(2) 0.0387(13) 
N11 0.0535(13) 0.065(2) 0.055(2) 0.0221(13) 0.0250(12) 0.0347(11) 
C19 0.068(2) 0.077(2) 0.062(3) 0.015(2) 0.022(2) 0.044(2) 
C20 0.061(2) 0.071(2) 0.069(2) 0.016(2) 0.031(2) 0.0408(14) 
N12 0.0521(13) 0.0565(14) 0.057(2) 0.0205(13) 0.0205(13) 0.0336(10) 
C2 0.0305(12) 0.0510(15) 0.053(2) 0.0176(14) 0.0154(13) 0.0252(10) 
O4 0.0359(9) 0.0530(11) 0.070(2) 0.0206(11) 0.0161(10) 0.0273(8) 
O5 0.0377(9) 0.0428(9) 0.0616(14) 0.0169(9) 0.0199(9) 0.0254(7) 
O6 0.0445(10) 0.0556(11) 0.070(2) 0.0224(11) 0.0235(10) 0.0323(8) 
Cu4 0.0376(2) 0.0494(2) 0.0540(2) 0.0172(2) 0.0183(2) 0.02320(13) 
N13 0.061(2) 0.094(2) 0.080(2) 0.043(2) 0.022(2) 0.0454(14) 
C21 0.087(3) 0.113(3) 0.096(3) 0.066(2) 0.027(3) 0.050(2) 
C22 0.098(3) 0.085(3) 0.099(3) 0.044(2) 0.051(2) 0.047(2) 
N14 0.0514(14) 0.070(2) 0.063(2) 0.017(2) 0.0263(13) 0.0332(12) 
C23 0.056(2) 0.095(3) 0.106(4) 0.033(3) 0.030(2) 0.039(2) 
C24 0.075(3) 0.097(3) 0.099(3) 0.046(3) 0.041(2) 0.035(2) 
N15 0.071(2) 0.067(2) 0.070(2) 0.019(2) 0.0416(14) 0.0360(13) 
C25 0.143(4) 0.106(4) 0.153(5) 0.009(4) 0.088(3) 0.057(3) 
C26 0.125(4) 0.083(3) 0.089(4) 0.025(3) 0.054(3) 0.041(3) 
N16 0.072(2) 0.061(2) 0.074(2) 0.026(2) 0.029(2) 0.0307(14) 
Cu5 0.0347(2) 0.0452(2) 0.0483(2) 0.0123(2) 0.01673(15) 0.02303(13) 
N17 0.0573(15) 0.073(2) 0.086(2) 0.0456(15) 0.0331(15) 0.0381(12) 
C33 0.069(2) 0.114(3) 0.083(3) 0.056(2) 0.037(2) 0.041(2) 
C34 0.072(2) 0.123(3) 0.141(4) 0.078(3) 0.049(3) 0.065(2) 
N18 0.062(2) 0.067(2) 0.080(2) 0.016(2) 0.025(2) 0.0372(13) 
C35 0.105(2) 0.088(2) 0.145(5) 0.025(3) 0.057(3) 0.075(2) 
C36 0.079(2) 0.098(2) 0.147(6) 0.017(3) 0.022(3) 0.0730(14) 
N19 0.057(2) 0.086(2) 0.061(2) 0.008(2) 0.0251(15) 0.032(2) 
C37 0.080(3) 0.138(5) 0.073(3) 0.042(3) 0.025(3) 0.038(3) 
C38 0.095(3) 0.132(4) 0.114(5) 0.015(4) 0.027(3) 0.076(2) 
N20 0.0453(12) 0.070(2) 0.063(2) 0.0206(14) 0.0216(13) 0.0347(11) 
Cu6 0.03346(15) 0.0473(2) 0.0530(2) 0.0145(2) 0.0168(2) 0.02507(12) 
N21 0.0558(14) 0.060(2) 0.085(2) 0.020(2) 0.0318(15) 0.0336(11) 
C27 0.075(2) 0.064(2) 0.079(3) 0.019(2) 0.032(2) 0.035(2) 
C28 0.068(2) 0.060(2) 0.083(3) 0.025(2) 0.038(2) 0.0366(15) 
N22 0.0489(12) 0.070(2) 0.060(2) 0.0246(14) 0.0288(12) 0.0345(11) 
C29 0.060(2) 0.076(2) 0.062(2) 0.015(2) 0.0370(15) 0.0392(14) 
C30 0.061(2) 0.071(2) 0.057(2) 0.014(2) 0.0304(15) 0.0426(13) 
N23 0.0503(14) 0.0592(15) 0.059(2) 0.0152(14) 0.0107(14) 0.0331(11) 
C31 0.069(2) 0.078(2) 0.063(3) 0.024(2) 0.022(2) 0.044(2) 
C32 0.054(2) 0.072(2) 0.077(3) 0.021(2) 0.017(2) 0.0440(13) 
N24 0.0496(13) 0.0498(14) 0.060(2) 0.0167(13) 0.0259(12) 0.0292(10) 
Cl1 0.0587(4) 0.0658(5) 0.0727(6) 0.0216(5) 0.0214(4) 0.0353(3) 
O7 0.090(2) 0.131(3) 0.106(3) 0.062(2) 0.028(2) 0.046(2) 
O8 0.076(2) 0.113(3) 0.114(3) 0.043(2) 0.022(2) 0.030(2) 
O9 0.088(2) 0.084(2) 0.088(3) 0.023(2) 0.010(2) 0.0461(14) 
O10 0.119(2) 0.112(2) 0.158(4) 0.011(3) 0.037(3) 0.074(2) 
Cl2 0.0560(5) 0.0786(6) 0.0680(6) 0.0242(5) 0.0229(4) 0.0337(4) 
O11 0.128(4) 0.109(3) 0.142(3) 0.071(2) 0.001(3) 0.033(3) 
O12 0.095(2) 0.105(2) 0.086(3) 0.018(2) 0.028(2) 0.053(2) 
O13 0.089(2) 0.133(3) 0.095(3) 0.010(2) 0.039(2) 0.064(2) 
O14 0.087(2) 0.117(2) 0.114(3) 0.037(2) 0.022(2) 0.0642(15) 
Cl3 0.0797(7) 0.0712(6) 0.0657(6) 0.0244(5) 0.0227(5) 0.0264(5) 
O15 0.169(6) 0.132(3) 0.119(3) 0.070(2) -0.004(4) 0.018(4) 
O16 0.132(4) 0.151(3) 0.100(3) 0.073(2) 0.022(3) 0.015(3) 
O17 0.154(4) 0.205(5) 0.210(7) 0.070(5) 0.029(5) 0.106(3) 
O18 0.176(3) 0.134(3) 0.146(4) 0.018(3) 0.072(3) 0.090(2) 
Cl4 0.0653(5) 0.0679(5) 0.0749(7) 0.0234(5) 0.0229(5) 0.0377(4) 
O19 0.149(4) 0.144(4) 0.097(3) 0.025(3) 0.018(3) 0.068(3) 
O20 0.087(2) 0.071(2) 0.109(3) 0.028(2) 0.020(2) 0.0444(13) 
O21 0.099(2) 0.084(2) 0.115(3) 0.046(2) 0.019(2) 0.0496(15) 
O22 0.087(2) 0.118(2) 0.204(5) 0.047(3) 0.059(3) 0.063(2) 
Cl5 0.0603(4) 0.0662(5) 0.0698(6) 0.0251(4) 0.0287(4) 0.0345(4) 
O23 0.121(3) 0.117(2) 0.117(3) 0.059(2) 0.040(2) 0.069(2) 
O24 0.102(2) 0.113(3) 0.122(3) 0.010(2) 0.061(2) 0.047(2) 
O25 0.090(2) 0.110(3) 0.102(2) 0.035(2) 0.055(2) 0.041(2) 
O26 0.093(2) 0.087(2) 0.078(2) 0.024(2) 0.036(2) 0.0525(13) 
Cl6 0.0574(4) 0.0750(6) 0.0660(6) 0.0204(5) 0.0283(4) 0.0328(4) 
O27 0.152(3) 0.097(3) 0.139(3) 0.033(3) 0.078(3) 0.040(3) 
O28 0.101(2) 0.116(2) 0.088(2) 0.043(2) 0.034(2) 0.058(2) 
O29 0.094(2) 0.104(2) 0.109(3) 0.011(2) 0.038(2) 0.0613(14) 
O30 0.085(2) 0.130(2) 0.088(3) 0.027(2) 0.021(2) 0.065(2) 
Cl7 0.0819(6) 0.0723(5) 0.0646(6) 0.0304(5) 0.0300(5) 0.0276(5) 
O31 0.209(5) 0.109(4) 0.124(3) 0.032(3) 0.086(3) 0.032(4) 
O32 0.147(3) 0.128(4) 0.102(3) 0.026(3) 0.072(2) 0.008(3) 
O33 0.153(3) 0.204(5) 0.228(7) 0.039(5) 0.088(4) 0.109(3) 
O34 0.139(4) 0.157(3) 0.158(5) 0.053(3) -0.006(4) 0.078(3) 
Cl8 0.0659(5) 0.0687(5) 0.0749(6) 0.0246(5) 0.0272(5) 0.0391(4) 
O35 0.145(3) 0.124(3) 0.097(3) 0.027(2) 0.045(2) 0.073(2) 
O36 0.096(2) 0.142(3) 0.203(5) 0.068(3) 0.076(2) 0.076(2) 
O37 0.095(2) 0.077(2) 0.094(2) 0.036(2) 0.041(2) 0.0469(14) 
O38 0.109(2) 0.080(2) 0.104(3) 0.028(2) 0.046(2) 0.051(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. 
; 

# 9. MOLECULAR GEOMETRY

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 
C1 O3 1.254(4) . ? 
C1 O1 1.306(5) . ? 
C1 O2 1.307(4) . ? 
O1 Cu1 1.936(3) . ? 
O2 Cu2 1.908(3) . ? 
O3 Cu3 1.924(3) . ? 
Cu1 N4 2.047(4) . ? 
Cu1 N1 2.079(4) . ? 
Cu1 N3 2.082(5) . ? 
Cu1 N2 2.090(3) . ? 
N1 C3 1.502(9) . ? 
C3 C4 1.342(8) . ? 
C4 N4 1.477(8) . ? 
N2 C5 1.504(7) . ? 
C5 C6 1.428(11) . ? 
C6 N4 1.466(6) . ? 
N3 C7 1.482(8) . ? 
C7 C8 1.371(10) . ? 
C8 N4 1.478(8) . ? 
Cu2 N8 2.038(4) . ? 
Cu2 N6 2.050(4) . ? 
Cu2 N5 2.076(4) . ? 
Cu2 N7 2.170(4) . ? 
N5 C9 1.428(8) . ? 
C9 C10 1.510(11) . ? 
C10 N8 1.568(9) . ? 
N6 C11 1.414(10) . ? 
C11 C12 1.510(8) . ? 
C12 N8 1.431(8) . ? 
N7 C13 1.411(7) . ? 
C13 C14 1.550(10) . ? 
C14 N8 1.467(8) . ? 
Cu3 N12 2.038(4) . ? 
Cu3 N10 2.052(3) . ? 
Cu3 N11 2.099(4) . ? 
Cu3 N9 2.130(4) . ? 
N9 C15 1.459(8) . ? 
C15 C16 1.556(9) . ? 
C16 N12 1.493(6) . ? 
N10 C17 1.461(7) . ? 
C17 C18 1.507(6) . ? 
C18 N12 1.486(5) . ? 
N11 C19 1.503(7) . ? 
C19 C20 1.461(7) . ? 
C20 N12 1.495(7) . ? 
C2 O5 1.271(4) . ? 
C2 O4 1.293(4) . ? 
C2 O6 1.308(5) . ? 
O4 Cu4 1.919(3) . ? 
O5 Cu5 1.916(3) . ? 
O6 Cu6 1.927(3) . ? 
Cu4 N16 2.045(4) . ? 
Cu4 N15 2.056(4) . ? 
Cu4 N13 2.061(4) . ? 
Cu4 N14 2.161(4) . ? 
N13 C21 1.426(8) . ? 
C21 C22 1.569(8) . ? 
C22 N16 1.538(9) . ? 
N14 C23 1.457(6) . ? 
C23 C24 1.523(11) . ? 
C24 N16 1.458(8) . ? 
N15 C25 1.453(10) . ? 
C25 C26 1.516(11) . ? 
C26 N16 1.483(7) . ? 
Cu5 N24 2.046(4) . ? 
Cu5 N22 2.061(4) . ? 
Cu5 N23 2.090(3) . ? 
Cu5 N21 2.141(3) . ? 
N17 C33 1.471(7) . ? 
N17 Cu6 2.076(4) . ? 
C33 C34 1.383(11) . ? 
C34 N20 1.426(9) . ? 
N18 C35 1.441(8) . ? 
N18 Cu6 2.089(4) . ? 
C35 C36 1.431(6) . ? 
C36 N20 1.482(8) . ? 
N19 C37 1.460(9) . ? 
N19 Cu6 2.086(4) . ? 
C37 C38 1.388(11) . ? 
C38 N20 1.541(7) . ? 
N20 Cu6 2.042(4) . ? 
N21 C27 1.458(8) . ? 
C27 C28 1.558(7) . ? 
C28 N24 1.490(6) . ? 
N22 C29 1.468(7) . ? 
C29 C30 1.479(7) . ? 
C30 N24 1.486(6) . ? 
N23 C31 1.466(8) . ? 
C31 C32 1.483(8) . ? 
C32 N24 1.508(5) . ? 
Cl1 O10 1.386(5) . ? 
Cl1 O8 1.405(3) . ? 
Cl1 O7 1.395(5) . ? 
Cl1 O9 1.418(5) . ? 
Cl2 O14 1.391(5) . ? 
Cl2 O11 1.398(4) . ? 
Cl2 O12 1.406(4) . ? 
Cl2 O13 1.442(5) . ? 
Cl3 O15 1.365(6) . ? 
Cl3 O16 1.355(5) . ? 
Cl3 O18 1.407(5) . ? 
Cl3 O17 1.527(6) . ? 
Cl4 O20 1.381(3) . ? 
Cl4 O22 1.397(5) . ? 
Cl4 O21 1.402(5) . ? 
Cl4 O19 1.453(5) . ? 
Cl5 O23 1.384(5) . ? 
Cl5 O25 1.411(4) . ? 
Cl5 O24 1.399(3) . ? 
Cl5 O26 1.429(4) . ? 
Cl6 O27 1.384(5) . ? 
Cl6 O28 1.394(4) . ? 
Cl6 O30 1.409(4) . ? 
Cl6 O29 1.406(5) . ? 
Cl7 O31 1.351(5) . ? 
Cl7 O34 1.352(6) . ? 
Cl7 O32 1.382(5) . ? 
Cl7 O33 1.479(6) . ? 
Cl8 O36 1.379(5) . ? 
Cl8 O37 1.383(4) . ? 
Cl8 O38 1.395(5) . ? 
Cl8 O35 1.447(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 
O3 C1 O1 121.6(3) . . ? 
O3 C1 O2 121.8(4) . . ? 
O1 C1 O2 116.6(3) . . ? 
C1 O1 Cu1 119.8(2) . . ? 
C1 O2 Cu2 120.5(3) . . ? 
C1 O3 Cu3 119.3(3) . . ? 
O1 Cu1 N4 172.90(14) . . ? 
O1 Cu1 N1 93.69(15) . . ? 
N4 Cu1 N1 85.7(2) . . ? 
O1 Cu1 N3 89.6(2) . . ? 
N4 Cu1 N3 85.0(2) . . ? 
N1 Cu1 N3 125.1(2) . . ? 
O1 Cu1 N2 102.43(15) . . ? 
N4 Cu1 N2 84.1(2) . . ? 
N1 Cu1 N2 116.8(2) . . ? 
N3 Cu1 N2 115.8(2) . . ? 
C3 N1 Cu1 105.6(3) . . ? 
C4 C3 N1 118.4(6) . . ? 
C3 C4 N4 118.0(6) . . ? 
C5 N2 Cu1 109.8(3) . . ? 
C6 C5 N2 112.0(5) . . ? 
N4 C6 C5 117.6(5) . . ? 
C7 N3 Cu1 108.5(4) . . ? 
C8 C7 N3 114.9(6) . . ? 
C7 C8 N4 119.2(6) . . ? 
C6 N4 C4 113.2(5) . . ? 
C6 N4 C8 109.5(5) . . ? 
C4 N4 C8 109.7(5) . . ? 
C6 N4 Cu1 109.3(4) . . ? 
C4 N4 Cu1 108.1(3) . . ? 
C8 N4 Cu1 106.8(3) . . ? 
O2 Cu2 N8 178.76(13) . . ? 
O2 Cu2 N6 93.71(14) . . ? 
N8 Cu2 N6 85.1(2) . . ? 
O2 Cu2 N5 94.6(2) . . ? 
N8 Cu2 N5 86.2(2) . . ? 
N6 Cu2 N5 141.7(2) . . ? 
O2 Cu2 N7 98.53(15) . . ? 
N8 Cu2 N7 82.1(2) . . ? 
N6 Cu2 N7 106.5(2) . . ? 
N5 Cu2 N7 109.14(15) . . ? 
C9 N5 Cu2 110.5(4) . . ? 
N5 C9 C10 108.3(4) . . ? 
C9 C10 N8 111.1(6) . . ? 
C11 N6 Cu2 107.2(3) . . ? 
N6 C11 C12 111.6(7) . . ? 
N8 C12 C11 115.0(6) . . ? 
C13 N7 Cu2 108.9(4) . . ? 
N7 C13 C14 109.9(5) . . ? 
N8 C14 C13 109.6(4) . . ? 
C14 N8 C12 114.9(6) . . ? 
C14 N8 C10 109.7(4) . . ? 
C12 N8 C10 110.8(6) . . ? 
C14 N8 Cu2 110.3(4) . . ? 
C12 N8 Cu2 108.6(3) . . ? 
C10 N8 Cu2 101.7(4) . . ? 
O3 Cu3 N12 177.57(10) . . ? 
O3 Cu3 N10 97.64(14) . . ? 
N12 Cu3 N10 84.43(15) . . ? 
O3 Cu3 N11 94.4(2) . . ? 
N12 Cu3 N11 85.3(2) . . ? 
N10 Cu3 N11 128.2(2) . . ? 
O3 Cu3 N9 93.9(2) . . ? 
N12 Cu3 N9 84.1(2) . . ? 
N10 Cu3 N9 115.1(2) . . ? 
N11 Cu3 N9 114.10(12) . . ? 
C15 N9 Cu3 108.5(3) . . ? 
N9 C15 C16 106.9(5) . . ? 
N12 C16 C15 110.5(4) . . ? 
C17 N10 Cu3 107.2(2) . . ? 
N10 C17 C18 107.2(4) . . ? 
N12 C18 C17 108.8(4) . . ? 
C19 N11 Cu3 107.0(3) . . ? 
C20 C19 N11 108.0(4) . . ? 
C19 C20 N12 112.3(4) . . ? 
C18 N12 C16 110.1(4) . . ? 
C18 N12 C20 113.9(4) . . ? 
C16 N12 C20 112.4(3) . . ? 
C18 N12 Cu3 107.4(3) . . ? 
C16 N12 Cu3 108.2(3) . . ? 
C20 N12 Cu3 104.5(3) . . ? 
O5 C2 O4 121.7(4) . . ? 
O5 C2 O6 120.9(3) . . ? 
O4 C2 O6 117.3(3) . . ? 
C2 O4 Cu4 120.2(3) . . ? 
C2 O5 Cu5 119.0(2) . . ? 
C2 O6 Cu6 120.5(2) . . ? 
O4 Cu4 N16 179.1(2) . . ? 
O4 Cu4 N15 93.31(15) . . ? 
N16 Cu4 N15 85.8(2) . . ? 
O4 Cu4 N13 95.51(14) . . ? 
N16 Cu4 N13 85.2(2) . . ? 
N15 Cu4 N13 141.5(2) . . ? 
O4 Cu4 N14 98.47(14) . . ? 
N16 Cu4 N14 81.8(2) . . ? 
N15 Cu4 N14 105.8(2) . . ? 
N13 Cu4 N14 109.8(2) . . ? 
C21 N13 Cu4 112.4(3) . . ? 
N13 C21 C22 104.9(5) . . ? 
N16 C22 C21 109.9(6) . . ? 
C23 N14 Cu4 108.2(4) . . ? 
N14 C23 C24 109.0(4) . . ? 
N16 C24 C23 109.6(6) . . ? 
C25 N15 Cu4 104.8(4) . . ? 
N15 C25 C26 113.1(7) . . ? 
N16 C26 C25 111.6(5) . . ? 
C24 N16 C22 111.1(5) . . ? 
C24 N16 C26 114.9(4) . . ? 
C22 N16 C26 107.8(5) . . ? 
C24 N16 Cu4 110.7(4) . . ? 
C22 N16 Cu4 102.3(3) . . ? 
C26 N16 Cu4 109.3(4) . . ? 
O5 Cu5 N24 177.35(11) . . ? 
O5 Cu5 N22 96.9(2) . . ? 
N24 Cu5 N22 84.6(2) . . ? 
O5 Cu5 N23 95.41(15) . . ? 
N24 Cu5 N23 85.3(2) . . ? 
N22 Cu5 N23 128.18(13) . . ? 
O5 Cu5 N21 93.46(15) . . ? 
N24 Cu5 N21 83.9(2) . . ? 
N22 Cu5 N21 114.55(14) . . ? 
N23 Cu5 N21 114.6(2) . . ? 
C33 N17 Cu6 109.2(4) . . ? 
N17 C33 C34 114.7(5) . . ? 
N20 C34 C33 118.0(6) . . ? 
C35 N18 Cu6 107.7(3) . . ? 
C36 C35 N18 116.5(6) . . ? 
C35 C36 N20 115.1(5) . . ? 
C37 N19 Cu6 105.9(4) . . ? 
C38 C37 N19 119.8(6) . . ? 
C37 C38 N20 111.3(4) . . ? 
C34 N20 C36 111.9(5) . . ? 
C34 N20 C38 109.0(4) . . ? 
C36 N20 C38 108.8(5) . . ? 
C34 N20 Cu6 110.1(4) . . ? 
C36 N20 Cu6 107.4(3) . . ? 
C38 N20 Cu6 109.5(4) . . ? 
O6 Cu6 N20 173.8(2) . . ? 
O6 Cu6 N17 102.6(2) . . ? 
N20 Cu6 N17 83.1(2) . . ? 
O6 Cu6 N18 89.91(14) . . ? 
N20 Cu6 N18 85.4(2) . . ? 
N17 Cu6 N18 115.0(2) . . ? 
O6 Cu6 N19 94.35(15) . . ? 
N20 Cu6 N19 85.1(2) . . ? 
N17 Cu6 N19 116.6(2) . . ? 
N18 Cu6 N19 125.8(2) . . ? 
C27 N21 Cu5 107.9(3) . . ? 
N21 C27 C28 108.5(4) . . ? 
N24 C28 C27 109.3(5) . . ? 
C29 N22 Cu5 105.5(3) . . ? 
N22 C29 C30 110.4(4) . . ? 
N24 C30 C29 108.5(4) . . ? 
C31 N23 Cu5 107.8(3) . . ? 
N23 C31 C32 110.8(5) . . ? 
N24 C32 C31 111.1(4) . . ? 
C30 N24 C28 112.0(3) . . ? 
C30 N24 C32 112.6(3) . . ? 
C28 N24 C32 109.5(4) . . ? 
C30 N24 Cu5 108.2(3) . . ? 
C28 N24 Cu5 108.5(3) . . ? 
C32 N24 Cu5 105.7(3) . . ? 
O10 Cl1 O8 112.0(3) . . ? 
O10 Cl1 O7 110.0(3) . . ? 
O8 Cl1 O7 107.6(3) . . ? 
O10 Cl1 O9 108.5(3) . . ? 
O8 Cl1 O9 109.2(3) . . ? 
O7 Cl1 O9 109.6(3) . . ? 
O14 Cl2 O11 110.1(3) . . ? 
O14 Cl2 O12 112.6(3) . . ? 
O11 Cl2 O12 110.7(3) . . ? 
O14 Cl2 O13 111.5(3) . . ? 
O11 Cl2 O13 105.3(3) . . ? 
O12 Cl2 O13 106.4(2) . . ? 
O15 Cl3 O16 115.0(3) . . ? 
O15 Cl3 O18 114.6(4) . . ? 
O16 Cl3 O18 113.5(4) . . ? 
O15 Cl3 O17 106.4(4) . . ? 
O16 Cl3 O17 107.0(4) . . ? 
O18 Cl3 O17 98.4(3) . . ? 
O20 Cl4 O22 109.8(3) . . ? 
O20 Cl4 O21 111.2(2) . . ? 
O22 Cl4 O21 113.8(3) . . ? 
O20 Cl4 O19 107.6(3) . . ? 
O22 Cl4 O19 107.3(3) . . ? 
O21 Cl4 O19 106.8(3) . . ? 
O23 Cl5 O25 113.3(3) . . ? 
O23 Cl5 O24 110.5(3) . . ? 
O25 Cl5 O24 108.4(3) . . ? 
O23 Cl5 O26 107.7(3) . . ? 
O25 Cl5 O26 107.7(3) . . ? 
O24 Cl5 O26 109.2(3) . . ? 
O27 Cl6 O28 112.2(3) . . ? 
O27 Cl6 O30 107.1(3) . . ? 
O28 Cl6 O30 107.2(3) . . ? 
O27 Cl6 O29 109.0(3) . . ? 
O28 Cl6 O29 110.4(3) . . ? 
O30 Cl6 O29 110.9(2) . . ? 
O31 Cl7 O34 113.5(3) . . ? 
O31 Cl7 O32 111.3(4) . . ? 
O34 Cl7 O32 115.9(4) . . ? 
O31 Cl7 O33 106.2(4) . . ? 
O34 Cl7 O33 103.1(4) . . ? 
O32 Cl7 O33 105.7(3) . . ? 
O36 Cl8 O37 110.4(3) . . ? 
O36 Cl8 O38 114.6(3) . . ? 
O37 Cl8 O38 111.2(3) . . ? 
O36 Cl8 O35 108.1(3) . . ? 
O37 Cl8 O35 107.9(2) . . ? 
O38 Cl8 O35 104.0(3) . . ? 

_refine_diff_density_max    1.100 
_refine_diff_density_min   -1.118 
_refine_diff_density_rms     .139 



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

data_Zn-tren-carbonato-complex 

_database_code_CSD	156017


# Topics 1 through 3 as in  data_Cu-tren-carbonato-complex

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


# 4. CHEMICAL DATA



_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             Zn-tren-carbonato-complex 
_chemical_formula_moiety          'C19 H54 N12 Zn3 O3 4(Cl O4) (H2 O)' 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C19 H56 N12 Cl4 O20 Zn3' 
_chemical_formula_weight          1110.67
_chemical_melting_point           ? 
_chemical_compound_source         ? 

# 5. CRYSTAL DATA

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'    .0033    .0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'    .0000    .0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'    .0061    .0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'    .0106    .0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cl'  'Cl'    .1484    .1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Zn'  'Zn'    .2839   1.4301 
'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' 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 

_cell_length_a                    12.699(5) 
_cell_length_b                    13.263(5) 
_cell_length_c                    16.298(5) 
_cell_angle_alpha                 102.926(5) 
_cell_angle_beta                  101.435(5) 
_cell_angle_gamma                 118.048(5) 
_cell_volume                      2209.4(14) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       12 
_cell_measurement_theta_max       14.2 

_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           .48 
_exptl_crystal_size_mid           .25 
_exptl_crystal_size_min           .38 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.64 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1144 
_exptl_absorpt_coefficient_mu     1.940 
_exptl_absorpt_correction_type    Psi-scans 
_exptl_absorpt_correction_details 'North/Phillips psi'
_exptl_absorpt_correction_T_min   .39
_exptl_absorpt_correction_T_max   .48 

_exptl_special_details 
; 
? 
; 

# 6. EXPERIMENTAL DATA

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Philips PW1100/10' 
_diffrn_measurement_method        Omega-2theta-scans 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   60 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             11702 
_diffrn_reflns_av_R_equivalents   0.0633 
_diffrn_reflns_av_sigmaI/netI     0.0359 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          2.29 
_diffrn_reflns_theta_max          23.07 
_reflns_number_total              11699 
_reflns_number_observed           10189 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'PWCH (Gomm, 1993)' 
_computing_data_reduction         'PWCH (Gomm, 1993)' 
_computing_data_reduction         'Inread (Liehr, 1992)'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'teXan (MSC-Corp.), Pluton (Spek, 1998)' 
_computing_publication_material   'Platon (Spek 1998)'

# 7. REFINEMENT DATA

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w==1/[\s^2^(Fo^2^)+(0.1000P)^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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.029(7) 
_refine_ls_number_reflns          11699 
_refine_ls_number_parameters      1036 
_refine_ls_number_restraints      288 
_refine_ls_R_factor_all           0.0854 
_refine_ls_R_factor_obs           0.0750 
_refine_ls_wR_factor_all          0.1920 
_refine_ls_wR_factor_obs          0.1854 
_refine_ls_goodness_of_fit_all    1.454 
_refine_ls_goodness_of_fit_obs    1.513 
_refine_ls_restrained_S_all       1.449 
_refine_ls_restrained_S_obs       1.506 
_refine_ls_shift/esd_max          3.122 
_refine_ls_shift/esd_mean         0.257 

# 8. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
C1 C 0.0793(3) 1.0622(3) 0.2379(3) 0.0439(13) Uani 1 d D . 
O1 O 0.0399(2) 1.1349(2) 0.2316(2) 0.0523(10) Uani 1 d D . 
O2 O 0.1917(2) 1.0959(2) 0.2354(2) 0.0509(9) Uani 1 d D . 
O3 O 0.0140(2) 0.9667(2) 0.2537(2) 0.0469(9) Uani 1 d D . 
Zn1 Zn -0.12989(3) 1.07879(3) 0.24590(3) 0.04503(15) Uani 1 d D . 
N1 N -0.0661(3) 1.1267(3) 0.3846(2) 0.0632(14) Uani 1 d D . 
C3 C -0.1613(6) 1.1147(8) 0.4216(4) 0.134(4) Uani 1 d . . 
H3A H -0.1711(6) 1.0584(8) 0.4530(4) 0.161 Uiso 1 calc R . 
H3B H -0.1274(6) 1.1941(8) 0.4671(4) 0.161 Uiso 1 calc R . 
C4 C -0.2839(6) 1.0755(6) 0.3677(4) 0.111(3) Uani 1 d . . 
H4A H -0.3008(6) 1.1383(6) 0.3906(4) 0.134 Uiso 1 calc R . 
H4B H -0.3441(6) 1.0022(6) 0.3755(4) 0.134 Uiso 1 calc R . 
N2 N -0.2506(3) 0.8948(3) 0.1665(3) 0.086(2) Uani 1 d D . 
C5 C -0.3802(4) 0.8422(5) 0.1722(4) 0.085(2) Uani 1 d . . 
H5A H -0.4417(4) 0.7904(5) 0.1117(4) 0.102 Uiso 1 calc R . 
H5B H -0.3894(4) 0.7892(5) 0.2063(4) 0.102 Uiso 1 calc R . 
C6 C -0.4135(6) 0.9186(6) 0.2085(6) 0.128(4) Uani 1 d . . 
H6A H -0.4647(6) 0.8823(6) 0.2429(6) 0.154 Uiso 1 calc R . 
H6B H -0.4684(6) 0.9215(6) 0.1595(6) 0.154 Uiso 1 calc R . 
N3 N -0.1553(3) 1.1967(3) 0.1917(3) 0.0641(14) Uani 1 d D . 
C7 C -0.2686(6) 1.1935(5) 0.1940(5) 0.122(3) Uani 1 d . . 
H7A H -0.2454(6) 1.2777(5) 0.2191(5) 0.146 Uiso 1 calc R . 
H7B H -0.3254(6) 1.1597(5) 0.1322(5) 0.146 Uiso 1 calc R . 
C8 C -0.3378(4) 1.1296(4) 0.2402(4) 0.086(2) Uani 1 d . . 
H8A H -0.4272(4) 1.0836(4) 0.2028(4) 0.103 Uiso 1 calc R . 
H8B H -0.3262(4) 1.1895(4) 0.2936(4) 0.103 Uiso 1 calc R . 
N4 N -0.3120(3) 1.0472(3) 0.2676(3) 0.0660(14) Uani 1 d D . 
Zn2 Zn 0.28783(4) 1.25511(4) 0.22087(3) 0.04673(15) Uani 1 d D . 
N5 N 0.3000(4) 1.3608(4) 0.3435(3) 0.082(2) Uani 1 d D . 
C9 C 0.3835(5) 1.4924(6) 0.3692(5) 0.111(3) Uani 1 d . . 
H9A H 0.4718(5) 1.5188(6) 0.3968(5) 0.134 Uiso 1 calc R . 
H9B H 0.3612(5) 1.5361(6) 0.4113(5) 0.134 Uiso 1 calc R . 
C10 C 0.3611(7) 1.5162(5) 0.2751(5) 0.126(3) Uani 1 d . . 
H10A H 0.2746(7) 1.4966(5) 0.2516(5) 0.151 Uiso 1 calc R . 
H10B H 0.4191(7) 1.6022(5) 0.2863(5) 0.151 Uiso 1 calc R . 
N6 N 0.1742(4) 1.2045(3) 0.0903(3) 0.072(2) Uani 1 d D . 
C11 C 0.1809(8) 1.2977(7) 0.0673(6) 0.169(4) Uani 1 d . . 
H11A H 0.1210(8) 1.3152(7) 0.0850(6) 0.203 Uiso 1 calc R . 
H11B H 0.1562(8) 1.2734(7) 0.0024(6) 0.203 Uiso 1 calc R . 
C12 C 0.3158(7) 1.4150(6) 0.1116(5) 0.129(4) Uani 1 d . . 
H12A H 0.3671(7) 1.4090(6) 0.0762(5) 0.155 Uiso 1 calc R . 
H12B H 0.3096(7) 1.4848(6) 0.1100(5) 0.155 Uiso 1 calc R . 
N7 N 0.4613(3) 1.2769(3) 0.2243(2) 0.0573(13) Uani 1 d D . 
C13 C 0.5300(5) 1.3746(5) 0.1944(4) 0.087(2) Uani 1 d . . 
H13A H 0.4985(5) 1.3441(5) 0.1292(4) 0.104 Uiso 1 calc R . 
H13B H 0.6197(5) 1.4029(5) 0.2150(4) 0.104 Uiso 1 calc R . 
C14 C 0.5152(6) 1.4791(5) 0.2293(4) 0.100(3) Uani 1 d . . 
H14A H 0.5578(6) 1.5173(5) 0.2941(4) 0.120 Uiso 1 calc R . 
H14B H 0.5555(6) 1.5401(5) 0.2035(4) 0.120 Uiso 1 calc R . 
N8 N 0.3831(4) 1.4388(3) 0.2074(3) 0.080(2) Uani 1 d D . 
Zn3 Zn 0.08322(3) 0.85885(3) 0.24808(3) 0.04199(14) Uani 1 d D . 
N9 N -0.0533(3) 0.7223(3) 0.2787(2) 0.0585(13) Uani 1 d D . 
C15 C -0.0146(4) 0.6424(4) 0.3035(3) 0.066(2) Uani 1 d . . 
H15A H -0.0887(4) 0.5658(4) 0.2969(3) 0.079 Uiso 1 calc R . 
H15B H 0.0426(4) 0.6819(4) 0.3657(3) 0.079 Uiso 1 calc R . 
C16 C 0.0538(4) 0.6176(4) 0.2400(4) 0.072(2) Uani 1 d . . 
H16A H 0.0903(4) 0.5736(4) 0.2600(4) 0.086 Uiso 1 calc R . 
H16B H -0.0080(4) 0.5661(4) 0.1796(4) 0.086 Uiso 1 calc R . 
N10 N 0.2583(3) 0.9737(3) 0.3504(2) 0.0526(12) Uani 1 d D . 
C17 C 0.3428(4) 0.9279(4) 0.3375(4) 0.067(2) Uani 1 d . . 
H17A H 0.3710(4) 0.9454(4) 0.2884(4) 0.081 Uiso 1 calc R . 
H17B H 0.4175(4) 0.9698(4) 0.3917(4) 0.081 Uiso 1 calc R . 
C18 C 0.2749(4) 0.7966(4) 0.3176(3) 0.067(2) Uani 1 d . . 
H18A H 0.2542(4) 0.7797(4) 0.3691(3) 0.081 Uiso 1 calc R . 
H18B H 0.3284(4) 0.7662(4) 0.3052(3) 0.081 Uiso 1 calc R . 
N11 N 0.0601(3) 0.8122(3) 0.1124(2) 0.0559(13) Uani 1 d D . 
C19 C 0.0749(4) 0.7073(4) 0.0801(3) 0.063(2) Uani 1 d . . 
H19A H 0.0936(4) 0.7052(4) 0.0251(3) 0.075 Uiso 1 calc R . 
H19B H -0.0038(4) 0.6308(4) 0.0673(3) 0.075 Uiso 1 calc R . 
C20 C 0.1828(4) 0.7213(4) 0.1518(3) 0.064(2) Uani 1 d . . 
H20A H 0.2631(4) 0.7935(4) 0.1605(3) 0.077 Uiso 1 calc R . 
H20B H 0.1891(4) 0.6501(4) 0.1331(3) 0.077 Uiso 1 calc R . 
N12 N 0.1562(3) 0.7334(3) 0.2385(2) 0.0554(13) Uani 1 d D . 
C2 C 0.3271(3) 0.8103(3) 0.7323(3) 0.0461(14) Uani 1 d D . 
O4 O 0.4431(2) 0.8481(2) 0.7402(2) 0.0493(9) Uani 1 d D . 
O5 O 0.2469(2) 0.6992(2) 0.7190(2) 0.0506(10) Uani 1 d D . 
O6 O 0.2931(2) 0.8888(2) 0.7392(2) 0.0545(10) Uani 1 d D . 
Zn4 Zn 0.55376(4) 1.02100(4) 0.75206(3) 0.04671(15) Uani 1 d D . 
N13 N 0.4447(3) 1.0056(3) 0.6303(2) 0.068(2) Uani 1 d D . 
C21 C 0.5024(6) 1.1032(6) 0.5975(4) 0.110(3) Uani 1 d . . 
H21A H 0.4394(6) 1.1013(6) 0.5512(4) 0.132 Uiso 1 calc R . 
H21B H 0.5666(6) 1.1012(6) 0.5746(4) 0.132 Uiso 1 calc R . 
C22 C 0.5669(7) 1.2240(5) 0.6924(4) 0.110(3) Uani 1 d . . 
H22A H 0.6124(7) 1.2995(5) 0.6817(4) 0.132 Uiso 1 calc R . 
H22B H 0.5007(7) 1.2239(5) 0.7135(4) 0.132 Uiso 1 calc R . 
N14 N 0.7215(3) 1.0363(3) 0.7488(2) 0.0573(13) Uani 1 d D . 
C23 C 0.8227(5) 1.1674(5) 0.7802(4) 0.091(2) Uani 1 d . . 
H23A H 0.8938(5) 1.1753(5) 0.7622(4) 0.109 Uiso 1 calc R . 
H23B H 0.8532(5) 1.2025(5) 0.8454(4) 0.109 Uiso 1 calc R . 
C24 C 0.7724(5) 1.2387(5) 0.7403(4) 0.084(2) Uani 1 d . . 
H24A H 0.8371(5) 1.3259(5) 0.7654(4) 0.101 Uiso 1 calc R . 
H24B H 0.7498(5) 1.2102(5) 0.6754(4) 0.101 Uiso 1 calc R . 
N15 N 0.5729(4) 1.1023(4) 0.8834(3) 0.079(2) Uani 1 d D . 
C25 C 0.5892(6) 1.2274(6) 0.8942(5) 0.126(3) Uani 1 d . . 
H25A H 0.5096(6) 1.2158(6) 0.8608(5) 0.151 Uiso 1 calc R . 
H25B H 0.6133(6) 1.2739(6) 0.9571(5) 0.151 Uiso 1 calc R . 
C26 C 0.6895(6) 1.2943(6) 0.8595(4) 0.108(3) Uani 1 d . . 
H26A H 0.7712(6) 1.3155(6) 0.8983(4) 0.130 Uiso 1 calc R . 
H26B H 0.6950(6) 1.3699(6) 0.8598(4) 0.130 Uiso 1 calc R . 
N16 N 0.6601(4) 1.2158(3) 0.7638(3) 0.077(2) Uani 1 d D . 
Zn5 Zn 0.32255(3) 0.59811(3) 0.72581(3) 0.04299(15) Uani 1 d D . 
N17 N 0.0689(4) 0.7159(3) 0.8076(3) 0.082(2) Uani 1 d D . 
C33 C -0.0635(4) 0.6571(5) 0.8007(3) 0.075(2) Uani 1 d . . 
H33A H -0.1041(4) 0.5696(5) 0.7692(3) 0.090 Uiso 1 calc R . 
H33B H -0.0652(4) 0.6687(5) 0.8612(3) 0.090 Uiso 1 calc R . 
C34 C -0.1336(6) 0.6905(6) 0.7615(5) 0.123(3) Uani 1 d . . 
H34A H -0.1494(6) 0.7352(6) 0.8082(5) 0.147 Uiso 1 calc R . 
H34B H -0.2152(6) 0.6162(6) 0.7235(5) 0.147 Uiso 1 calc R . 
N18 N 0.1389(3) 0.9918(3) 0.7828(3) 0.069(2) Uani 1 d D . 
C35 C 0.0230(5) 0.9856(5) 0.7820(6) 0.115(3) Uani 1 d . . 
H35A H 0.0298(5) 1.0142(5) 0.8442(6) 0.138 Uiso 1 calc R . 
H35B H 0.0202(5) 1.0446(5) 0.7571(6) 0.138 Uiso 1 calc R . 
C36 C -0.0927(4) 0.8769(5) 0.7375(5) 0.095(2) Uani 1 d . . 
H36A H -0.1369(4) 0.8836(5) 0.6852(5) 0.114 Uiso 1 calc R . 
H36B H -0.1422(4) 0.8680(5) 0.7767(5) 0.114 Uiso 1 calc R . 
N19 N 0.0328(3) 0.7259(3) 0.5893(3) 0.0653(14) Uani 1 d D . 
C37 C -0.1027(6) 0.6878(7) 0.5568(4) 0.131(4) Uani 1 d . . 
H37A H -0.1063(6) 0.7390(7) 0.5235(4) 0.157 Uiso 1 calc R . 
H37B H -0.1485(6) 0.6050(7) 0.5128(4) 0.157 Uiso 1 calc R . 
C38 C -0.1732(6) 0.6864(6) 0.6073(5) 0.117(3) Uani 1 d . . 
H38A H -0.2306(6) 0.6023(6) 0.6010(5) 0.140 Uiso 1 calc R . 
H38B H -0.2247(6) 0.7170(6) 0.5855(5) 0.140 Uiso 1 calc R . 
N20 N -0.0937(3) 0.7638(3) 0.7072(3) 0.0667(15) Uani 1 d D . 
Zn6 Zn 0.11023(3) 0.81885(4) 0.72776(3) 0.0454(2) Uani 1 d D . 
N21 N 0.1545(3) 0.4295(3) 0.6948(3) 0.0621(14) Uani 1 d D . 
C27 C 0.1681(4) 0.3261(4) 0.6710(3) 0.069(2) Uani 1 d . . 
H27A H 0.1623(4) 0.3026(4) 0.6087(3) 0.082 Uiso 1 calc R . 
H27B H 0.1007(4) 0.2567(4) 0.6782(3) 0.082 Uiso 1 calc R . 
C28 C 0.3013(5) 0.3642(4) 0.7342(4) 0.072(2) Uani 1 d . . 
H28A H 0.3006(5) 0.3732(4) 0.7948(4) 0.087 Uiso 1 calc R . 
H28B H 0.3171(5) 0.2998(4) 0.7138(4) 0.087 Uiso 1 calc R . 
N22 N 0.3957(3) 0.6101(3) 0.6228(2) 0.0504(12) Uani 1 d D . 
C29 C 0.4916(3) 0.5771(4) 0.6339(3) 0.058(2) Uani 1 d . . 
H29A H 0.5704(3) 0.6443(4) 0.6815(3) 0.070 Uiso 1 calc R . 
H29B H 0.5091(3) 0.5623(4) 0.5787(3) 0.070 Uiso 1 calc R . 
C30 C 0.4439(4) 0.4655(4) 0.6566(3) 0.072(2) Uani 1 d . . 
H30A H 0.5101(4) 0.4478(4) 0.6688(3) 0.087 Uiso 1 calc R . 
H30B H 0.3713(4) 0.3962(4) 0.6058(3) 0.087 Uiso 1 calc R . 
N23 N 0.4355(3) 0.6885(3) 0.8622(2) 0.0600(14) Uani 1 d D . 
C31 C 0.4819(4) 0.6104(4) 0.8915(3) 0.073(2) Uani 1 d . . 
H31A H 0.5550(4) 0.6614(4) 0.9471(3) 0.088 Uiso 1 calc R . 
H31B H 0.4150(4) 0.5462(4) 0.9033(3) 0.088 Uiso 1 calc R . 
C32 C 0.5167(4) 0.5559(4) 0.8249(3) 0.062(2) Uani 1 d . . 
H32A H 0.5402(4) 0.5029(4) 0.8441(3) 0.075 Uiso 1 calc R . 
H32B H 0.5899(4) 0.6196(4) 0.8176(3) 0.075 Uiso 1 calc R . 
N24 N 0.4059(3) 0.4815(3) 0.7356(2) 0.0523(12) Uani 1 d D . 
Cl1 Cl 0.69512(10) 0.54514(10) 1.04304(8) 0.0648(4) Uani 1 d D . 
O7 O 0.7562(4) 0.5808(4) 0.9806(3) 0.134(2) Uani 1 d D . 
O8 O 0.5617(3) 0.4574(4) 0.9936(3) 0.111(2) Uani 1 d D . 
O9 O 0.7509(3) 0.4884(3) 1.0868(2) 0.0865(15) Uani 1 d D . 
O10 O 0.7112(4) 0.6440(4) 1.1091(3) 0.136(2) Uani 1 d D . 
Cl2 Cl 0.79991(12) 0.96028(13) 0.95504(9) 0.0813(5) Uani 1 d D . 
O11 O 0.8724(6) 1.0716(4) 0.9517(4) 0.220(5) Uani 1 d D . 
O12 O 0.7319(4) 0.8772(4) 0.8689(2) 0.107(2) Uani 1 d D . 
O13 O 0.7118(4) 0.9639(5) 0.9939(3) 0.138(2) Uani 1 d D . 
O14 O 0.8745(4) 0.9335(4) 1.0052(3) 0.145(3) Uani 1 d D . 
Cl3 Cl 0.58201(13) 0.33143(12) 0.46658(9) 0.0810(5) Uani 1 d D . 
O15 O 0.6196(6) 0.4244(4) 0.4361(3) 0.217(4) Uani 1 d D . 
O16 O 0.6558(5) 0.3687(5) 0.5533(3) 0.208(4) Uani 1 d D . 
O17 O 0.4541(4) 0.2951(6) 0.4710(5) 0.219(4) Uani 1 d D . 
O18 O 0.5583(6) 0.2259(5) 0.4123(4) 0.229(4) Uani 1 d D . 
Cl4 Cl 0.08692(11) 0.47396(10) 0.43290(9) 0.0693(4) Uani 1 d D . 
O19 O 0.0781(4) 0.4234(4) 0.3407(3) 0.134(2) Uani 1 d D . 
O20 O 0.1777(4) 0.6015(3) 0.4677(3) 0.113(2) Uani 1 d D . 
O21 O 0.1272(3) 0.4135(3) 0.4797(3) 0.104(2) Uani 1 d D . 
O22 O -0.0328(3) 0.4526(4) 0.4320(4) 0.143(3) Uani 1 d D . 
Cl5 Cl 0.13831(10) 0.48887(9) 0.92845(8) 0.0625(4) Uani 1 d D . 
O23 O 0.0901(4) 0.5195(3) 0.8606(3) 0.111(2) Uani 1 d D . 
O24 O 0.2576(4) 0.5867(4) 0.9871(3) 0.119(2) Uani 1 d D . 
O25 O 0.0554(3) 0.4496(3) 0.9765(2) 0.099(2) Uani 1 d D . 
O26 O 0.1479(3) 0.3881(3) 0.8836(3) 0.092(2) Uani 1 d D . 
Cl6 Cl 0.33063(12) 0.99087(12) 1.01749(9) 0.0785(5) Uani 1 d D . 
O27 O 0.4090(5) 1.1023(4) 1.0187(4) 0.182(4) Uani 1 d D . 
O28 O 0.3474(4) 0.9920(4) 1.1019(2) 0.105(2) Uani 1 d D . 
O29 O 0.3554(4) 0.9144(4) 0.9674(4) 0.167(3) Uani 1 d D . 
O30 O 0.2071(3) 0.9538(4) 0.9775(3) 0.129(2) Uani 1 d D . 
Cl7 Cl 0.59980(13) 0.84752(12) 0.50632(8) 0.0800(5) Uani 1 d D . 
O31 O 0.6683(6) 0.9670(4) 0.5358(3) 0.229(4) Uani 1 d D . 
O32 O 0.5838(5) 0.7994(5) 0.4182(3) 0.186(4) Uani 1 d D . 
O33 O 0.4710(5) 0.8096(7) 0.5012(5) 0.278(7) Uani 1 d D . 
O34 O 0.6320(5) 0.7981(4) 0.5561(4) 0.229(4) Uani 1 d D . 
Cl8 Cl 0.14154(10) 1.02849(10) 0.54075(8) 0.0671(4) Uani 1 d D . 
O35 O 0.2222(4) 1.0716(4) 0.6304(3) 0.132(2) Uani 1 d D . 
O36 O 0.0235(4) 1.0039(4) 0.5394(4) 0.150(3) Uani 1 d D . 
O37 O 0.1980(4) 1.1182(3) 0.5069(3) 0.107(2) Uani 1 d D . 
O38 O 0.1393(3) 0.9249(3) 0.4974(3) 0.106(2) Uani 1 d D . 
O98 O -0.0716(5) 0.4342(5) 0.5971(4) 0.153(3) Uani 1 d . . 
O99 O 0.8134(5) 0.8144(6) 0.3786(5) 0.179(4) Uani 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 
C1 0.0382(13) 0.0415(14) 0.064(2) 0.0148(15) 0.0246(14) 0.0295(10) 
O1 0.0506(11) 0.0490(11) 0.068(2) 0.0229(11) 0.0283(11) 0.0315(8) 
O2 0.0444(10) 0.0507(11) 0.0710(15) 0.0254(11) 0.0304(10) 0.0302(8) 
O3 0.0429(10) 0.0419(10) 0.0639(14) 0.0229(10) 0.0225(10) 0.0256(8) 
Zn1 0.0376(2) 0.0464(2) 0.0563(2) 0.0164(2) 0.0203(2) 0.02595(13) 
N1 0.058(2) 0.075(2) 0.058(2) 0.0270(15) 0.0206(15) 0.0364(13) 
C3 0.102(4) 0.148(6) 0.094(4) 0.031(4) 0.059(3) 0.023(4) 
C4 0.130(3) 0.152(4) 0.094(4) 0.059(3) 0.053(3) 0.095(3) 
N2 0.065(2) 0.074(2) 0.119(3) 0.015(2) 0.047(2) 0.0423(14) 
C5 0.065(2) 0.084(3) 0.096(4) 0.017(3) 0.025(2) 0.041(2) 
C6 0.081(3) 0.095(4) 0.168(6) 0.005(4) 0.052(3) 0.035(3) 
N3 0.066(2) 0.0650(15) 0.077(2) 0.0359(14) 0.023(2) 0.0431(12) 
C7 0.133(4) 0.099(3) 0.161(5) 0.068(3) 0.038(4) 0.079(2) 
C8 0.077(2) 0.097(2) 0.117(4) 0.041(2) 0.041(2) 0.0677(15) 
N4 0.0541(15) 0.072(2) 0.077(2) 0.021(2) 0.028(2) 0.0396(12) 
Zn2 0.0423(2) 0.0447(2) 0.0543(2) 0.0180(2) 0.0188(2) 0.02365(13) 
N5 0.070(2) 0.068(2) 0.087(3) 0.001(2) 0.037(2) 0.031(2) 
C9 0.095(3) 0.105(3) 0.128(5) 0.006(3) 0.046(3) 0.063(2) 
C10 0.136(5) 0.073(3) 0.142(6) 0.033(3) 0.010(4) 0.055(3) 
N6 0.064(2) 0.074(2) 0.072(2) 0.038(2) 0.012(2) 0.0319(15) 
C11 0.111(5) 0.189(5) 0.196(6) 0.120(4) 0.008(5) 0.068(4) 
C12 0.115(5) 0.124(4) 0.128(4) 0.080(3) 0.019(4) 0.045(3) 
N7 0.052(2) 0.061(2) 0.060(2) 0.0200(14) 0.0245(14) 0.0298(12) 
C13 0.079(2) 0.083(3) 0.100(3) 0.027(3) 0.055(2) 0.040(2) 
C14 0.095(3) 0.110(3) 0.112(3) 0.068(3) 0.053(3) 0.049(3) 
N8 0.075(2) 0.078(2) 0.104(3) 0.043(2) 0.029(2) 0.0507(14) 
Zn3 0.0401(2) 0.0431(2) 0.0489(2) 0.0178(2) 0.0183(2) 0.02540(12) 
N9 0.0522(15) 0.063(2) 0.069(2) 0.0352(14) 0.0310(14) 0.0296(12) 
C15 0.071(2) 0.050(2) 0.065(2) 0.028(2) 0.019(2) 0.023(2) 
C16 0.069(2) 0.055(2) 0.093(3) 0.029(2) 0.016(2) 0.0387(15) 
N10 0.0391(13) 0.0445(14) 0.069(2) 0.0109(14) 0.0154(14) 0.0242(10) 
C17 0.048(2) 0.064(2) 0.086(3) 0.013(2) 0.013(2) 0.0376(13) 
C18 0.065(2) 0.071(2) 0.077(3) 0.026(2) 0.018(2) 0.0480(14) 
N11 0.0572(15) 0.060(2) 0.057(2) 0.0214(14) 0.0315(13) 0.0327(12) 
C19 0.063(2) 0.070(2) 0.062(2) 0.016(2) 0.029(2) 0.0415(15) 
C20 0.074(2) 0.071(2) 0.068(2) 0.020(2) 0.037(2) 0.0507(14) 
N12 0.0515(14) 0.0526(14) 0.065(2) 0.0207(14) 0.0164(14) 0.0325(11) 
C2 0.0373(15) 0.045(2) 0.059(2) 0.014(2) 0.012(2) 0.0285(11) 
O4 0.0336(10) 0.0467(11) 0.073(2) 0.0197(11) 0.0201(10) 0.0261(8) 
O5 0.0426(10) 0.0428(10) 0.073(2) 0.0213(11) 0.0217(11) 0.0271(8) 
O6 0.0453(11) 0.0522(11) 0.074(2) 0.0237(11) 0.0178(11) 0.0333(8) 
Zn4 0.0414(2) 0.0431(2) 0.0560(2) 0.0161(2) 0.0191(2) 0.02319(13) 
N13 0.057(2) 0.078(2) 0.064(2) 0.035(2) 0.021(2) 0.0296(15) 
C21 0.087(3) 0.128(4) 0.115(4) 0.057(3) 0.015(3) 0.060(3) 
C22 0.156(4) 0.096(3) 0.112(4) 0.058(3) 0.063(3) 0.077(3) 
N14 0.0413(15) 0.060(2) 0.064(2) 0.0177(15) 0.0199(14) 0.0238(12) 
C23 0.068(2) 0.107(3) 0.100(4) 0.038(3) 0.039(2) 0.047(2) 
C24 0.083(3) 0.072(3) 0.100(3) 0.043(2) 0.045(2) 0.034(2) 
N15 0.076(2) 0.069(2) 0.080(2) 0.014(2) 0.047(2) 0.029(2) 
C25 0.134(3) 0.091(3) 0.173(5) 0.026(3) 0.089(3) 0.071(2) 
C26 0.136(4) 0.072(3) 0.109(4) 0.017(3) 0.069(3) 0.048(3) 
N16 0.083(2) 0.057(2) 0.090(3) 0.025(2) 0.038(2) 0.034(2) 
Zn5 0.0381(2) 0.0411(2) 0.0516(2) 0.0136(2) 0.0157(2) 0.02410(13) 
N17 0.066(2) 0.090(2) 0.117(3) 0.068(2) 0.036(2) 0.0474(14) 
C33 0.068(2) 0.099(3) 0.082(3) 0.046(2) 0.045(2) 0.049(2) 
C34 0.100(4) 0.133(3) 0.163(4) 0.100(3) 0.054(3) 0.060(3) 
N18 0.068(2) 0.059(2) 0.082(2) 0.016(2) 0.032(2) 0.0378(13) 
C35 0.106(3) 0.089(3) 0.178(6) 0.034(3) 0.067(3) 0.072(2) 
C36 0.066(2) 0.090(2) 0.124(5) 0.010(3) 0.009(3) 0.060(2) 
N19 0.056(2) 0.067(2) 0.067(2) 0.008(2) 0.020(2) 0.0363(12) 
C37 0.086(4) 0.169(5) 0.089(3) 0.075(3) 0.026(3) 0.023(4) 
C38 0.114(3) 0.116(3) 0.106(5) -0.007(3) 0.027(3) 0.077(2) 
N20 0.059(2) 0.077(2) 0.071(2) 0.027(2) 0.023(2) 0.0412(13) 
Zn6 0.0374(2) 0.0457(2) 0.0568(2) 0.0160(2) 0.0179(2) 0.02589(13) 
N21 0.0533(15) 0.059(2) 0.077(2) 0.022(2) 0.024(2) 0.0332(12) 
C27 0.072(2) 0.048(2) 0.067(3) 0.012(2) 0.027(2) 0.023(2) 
C28 0.087(2) 0.059(2) 0.082(3) 0.030(2) 0.036(2) 0.043(2) 
N22 0.0359(12) 0.0561(15) 0.064(2) 0.0199(14) 0.0214(12) 0.0278(10) 
C29 0.051(2) 0.063(2) 0.072(2) 0.019(2) 0.030(2) 0.0375(13) 
C30 0.072(2) 0.078(2) 0.073(3) 0.009(2) 0.025(2) 0.053(2) 
N23 0.058(2) 0.0554(15) 0.063(2) 0.0196(14) 0.010(2) 0.0336(12) 
C31 0.070(2) 0.080(2) 0.071(3) 0.029(2) 0.024(2) 0.042(2) 
C32 0.056(2) 0.070(2) 0.072(3) 0.027(2) 0.014(2) 0.0448(13) 
N24 0.0523(14) 0.0491(14) 0.060(2) 0.0172(13) 0.0239(13) 0.0303(11) 
Cl1 0.0658(5) 0.0587(5) 0.0700(6) 0.0214(4) 0.0196(5) 0.0363(4) 
O7 0.111(3) 0.134(3) 0.125(3) 0.078(2) 0.026(3) 0.036(3) 
O8 0.085(2) 0.101(2) 0.128(3) 0.053(2) 0.020(2) 0.039(2) 
O9 0.081(2) 0.079(2) 0.096(2) 0.029(2) 0.015(2) 0.0485(12) 
O10 0.147(3) 0.115(2) 0.148(4) 0.015(3) 0.039(3) 0.092(2) 
Cl2 0.0642(6) 0.0881(7) 0.0782(7) 0.0316(6) 0.0228(6) 0.0316(5) 
O11 0.187(6) 0.171(5) 0.177(5) 0.082(4) -0.026(5) 0.033(5) 
O12 0.103(2) 0.119(3) 0.085(2) 0.033(2) 0.031(2) 0.052(2) 
O13 0.128(3) 0.171(4) 0.103(3) 0.019(3) 0.054(2) 0.081(2) 
O14 0.129(3) 0.153(3) 0.162(4) 0.079(3) 0.029(3) 0.081(2) 
Cl3 0.0834(7) 0.0742(6) 0.0751(8) 0.0333(5) 0.0237(6) 0.0341(5) 
O15 0.199(7) 0.169(4) 0.168(4) 0.113(3) 0.005(4) 0.017(4) 
O16 0.157(5) 0.203(4) 0.131(3) 0.111(3) 0.016(3) -0.007(4) 
O17 0.221(4) 0.230(4) 0.261(8) 0.083(5) 0.069(5) 0.169(3) 
O18 0.312(5) 0.164(4) 0.233(6) 0.035(4) 0.147(4) 0.139(4) 
Cl4 0.0659(5) 0.0636(5) 0.0776(7) 0.0256(5) 0.0186(5) 0.0369(4) 
O19 0.148(3) 0.135(3) 0.119(3) 0.041(2) 0.031(3) 0.085(2) 
O20 0.114(3) 0.076(2) 0.126(3) 0.030(2) 0.016(3) 0.047(2) 
O21 0.112(2) 0.088(2) 0.120(3) 0.056(2) 0.017(2) 0.0606(14) 
O22 0.094(2) 0.154(3) 0.200(5) 0.077(3) 0.055(3) 0.074(2) 
Cl5 0.0667(5) 0.0583(5) 0.0664(6) 0.0235(4) 0.0264(4) 0.0350(4) 
O23 0.149(3) 0.113(2) 0.101(3) 0.052(2) 0.042(2) 0.089(2) 
O24 0.117(2) 0.105(3) 0.133(3) 0.026(2) 0.072(2) 0.056(2) 
O25 0.104(2) 0.098(2) 0.107(2) 0.038(2) 0.064(2) 0.052(2) 
O26 0.104(2) 0.087(2) 0.103(2) 0.033(2) 0.048(2) 0.0605(14) 
Cl6 0.0720(6) 0.0807(7) 0.0738(7) 0.0237(6) 0.0384(5) 0.0318(5) 
O27 0.200(5) 0.144(5) 0.170(4) 0.051(4) 0.107(3) 0.056(4) 
O28 0.109(2) 0.113(2) 0.093(2) 0.038(2) 0.039(2) 0.060(2) 
O29 0.154(3) 0.149(4) 0.180(5) 0.005(3) 0.075(3) 0.086(2) 
O30 0.105(2) 0.163(3) 0.112(3) 0.035(3) 0.024(2) 0.080(2) 
Cl7 0.0896(7) 0.0760(6) 0.0753(7) 0.0352(5) 0.0430(6) 0.0368(5) 
O31 0.301(6) 0.132(5) 0.149(3) 0.040(3) 0.153(3) 0.017(5) 
O32 0.181(4) 0.136(5) 0.142(4) 0.018(3) 0.093(3) 0.015(4) 
O33 0.265(7) 0.287(9) 0.269(9) 0.054(7) 0.112(7) 0.152(6) 
O34 0.202(4) 0.198(3) 0.268(6) 0.112(3) -0.015(4) 0.120(3) 
Cl8 0.0717(5) 0.0634(5) 0.0752(6) 0.0248(5) 0.0325(5) 0.0408(4) 
O35 0.162(3) 0.141(3) 0.119(3) 0.038(2) 0.057(2) 0.103(2) 
O36 0.125(3) 0.129(3) 0.201(5) 0.044(3) 0.083(3) 0.069(2) 
O37 0.140(3) 0.079(2) 0.115(3) 0.040(2) 0.053(2) 0.064(2) 
O38 0.133(2) 0.090(2) 0.122(3) 0.034(2) 0.072(2) 0.072(2) 
O98 0.118(3) 0.163(4) 0.168(5) 0.029(3) 0.037(3) 0.087(2) 
O99 0.131(4) 0.167(4) 0.194(6) 0.022(4) 0.023(4) 0.080(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. 
; 

# 9. MOLECULAR GEOMETRY

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 
C1 O3 1.264(4) . ? 
C1 O1 1.292(5) . ? 
C1 O2 1.293(4) . ? 
O1 Zn1 2.006(3) . ? 
O2 Zn2 1.980(3) . ? 
O3 Zn3 1.996(3) . ? 
Zn1 N3 2.076(4) . ? 
Zn1 N2 2.065(4) . ? 
Zn1 N1 2.078(4) . ? 
Zn1 N4 2.265(4) . ? 
N1 C3 1.415(9) . ? 
C3 C4 1.400(10) . ? 
C4 N4 1.515(8) . ? 
N2 C5 1.489(7) . ? 
C5 C6 1.337(11) . ? 
C6 N4 1.484(6) . ? 
N3 C7 1.426(9) . ? 
C7 C8 1.380(10) . ? 
C8 N4 1.415(8) . ? 
Zn2 N6 2.072(4) . ? 
Zn2 N7 2.070(4) . ? 
Zn2 N5 2.099(4) . ? 
Zn2 N8 2.241(4) . ? 
N5 C9 1.449(7) . ? 
C9 C10 1.631(12) . ? 
C10 N8 1.495(10) . ? 
N6 C11 1.340(11) . ? 
C11 C12 1.541(9) . ? 
C12 N8 1.505(9) . ? 
N7 C13 1.437(7) . ? 
C13 C14 1.488(10) . ? 
C14 N8 1.436(8) . ? 
Zn3 N10 2.062(3) . ? 
Zn3 N11 2.077(4) . ? 
Zn3 N9 2.081(4) . ? 
Zn3 N12 2.246(4) . ? 
N9 C15 1.460(8) . ? 
C15 C16 1.551(9) . ? 
C16 N12 1.484(6) . ? 
N10 C17 1.486(7) . ? 
C17 C18 1.452(6) . ? 
C18 N12 1.481(5) . ? 
N11 C19 1.486(7) . ? 
C19 C20 1.518(7) . ? 
C20 N12 1.508(7) . ? 
C2 O5 1.270(4) . ? 
C2 O4 1.280(4) . ? 
C2 O6 1.294(5) . ? 
O4 Zn4 1.984(3) . ? 
O5 Zn5 1.992(3) . ? 
O6 Zn6 2.003(3) . ? 
Zn4 N14 2.055(4) . ? 
Zn4 N15 2.078(4) . ? 
Zn4 N13 2.088(4) . ? 
Zn4 N16 2.221(4) . ? 
N13 C21 1.441(9) . ? 
C21 C22 1.669(9) . ? 
C22 N16 1.549(9) . ? 
N14 C23 1.475(6) . ? 
C23 C24 1.552(11) . ? 
C24 N16 1.461(8) . ? 
N15 C25 1.536(10) . ? 
C25 C26 1.475(10) . ? 
C26 N16 1.528(8) . ? 
Zn5 N22 2.075(4) . ? 
Zn5 N23 2.088(3) . ? 
Zn5 N21 2.095(3) . ? 
Zn5 N24 2.263(4) . ? 
N17 C33 1.448(7) . ? 
N17 Zn6 2.056(5) . ? 
C33 C34 1.292(11) . ? 
C34 N20 1.443(9) . ? 
N18 C35 1.432(8) . ? 
N18 Zn6 2.089(4) . ? 
C35 C36 1.372(6) . ? 
C36 N20 1.463(8) . ? 
N19 C37 1.483(9) . ? 
N19 Zn6 2.078(4) . ? 
C37 C38 1.328(11) . ? 
C38 N20 1.533(7) . ? 
N20 Zn6 2.264(4) . ? 
N21 C27 1.439(7) . ? 
C27 C28 1.566(7) . ? 
C28 N24 1.488(6) . ? 
N22 C29 1.468(7) . ? 
C29 C30 1.479(8) . ? 
C30 N24 1.468(7) . ? 
N23 C31 1.528(8) . ? 
C31 C32 1.427(8) . ? 
C32 N24 1.520(5) . ? 
Cl1 O10 1.396(5) . ? 
Cl1 O7 1.430(5) . ? 
Cl1 O8 1.435(3) . ? 
Cl1 O9 1.455(4) . ? 
Cl2 O14 1.353(6) . ? 
Cl2 O11 1.344(6) . ? 
Cl2 O12 1.365(4) . ? 
Cl2 O13 1.405(5) . ? 
Cl3 O18 1.333(6) . ? 
Cl3 O15 1.346(6) . ? 
Cl3 O16 1.360(5) . ? 
Cl3 O17 1.483(6) . ? 
Cl4 O21 1.410(4) . ? 
Cl4 O22 1.405(5) . ? 
Cl4 O20 1.411(3) . ? 
Cl4 O19 1.461(5) . ? 
Cl5 O24 1.384(3) . ? 
Cl5 O23 1.389(5) . ? 
Cl5 O25 1.410(4) . ? 
Cl5 O26 1.444(4) . ? 
Cl6 O27 1.331(5) . ? 
Cl6 O28 1.346(4) . ? 
Cl6 O30 1.361(4) . ? 
Cl6 O29 1.352(6) . ? 
Cl7 O34 1.270(7) . ? 
Cl7 O31 1.302(5) . ? 
Cl7 O32 1.365(5) . ? 
Cl7 O33 1.445(7) . ? 
Cl8 O36 1.370(5) . ? 
Cl8 O37 1.372(4) . ? 
Cl8 O38 1.381(4) . ? 
Cl8 O35 1.412(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 
O3 C1 O1 120.6(3) . . ? 
O3 C1 O2 121.5(4) . . ? 
O1 C1 O2 117.7(3) . . ? 
C1 O1 Zn1 113.9(2) . . ? 
C1 O2 Zn2 116.5(3) . . ? 
C1 O3 Zn3 113.9(3) . . ? 
O1 Zn1 N3 92.87(15) . . ? 
O1 Zn1 N2 107.4(2) . . ? 
N3 Zn1 N2 114.9(2) . . ? 
O1 Zn1 N1 97.00(14) . . ? 
N3 Zn1 N1 119.8(2) . . ? 
N2 Zn1 N1 118.1(2) . . ? 
O1 Zn1 N4 170.85(13) . . ? 
N3 Zn1 N4 79.9(2) . . ? 
N2 Zn1 N4 80.9(2) . . ? 
N1 Zn1 N4 82.0(2) . . ? 
C3 N1 Zn1 112.9(3) . . ? 
C4 C3 N1 121.5(6) . . ? 
C3 C4 N4 118.0(6) . . ? 
C5 N2 Zn1 112.3(4) . . ? 
C6 C5 N2 118.9(5) . . ? 
C5 C6 N4 119.0(6) . . ? 
C7 N3 Zn1 112.8(4) . . ? 
C8 C7 N3 119.6(7) . . ? 
C7 C8 N4 119.2(6) . . ? 
C8 N4 C6 110.1(5) . . ? 
C8 N4 C4 111.5(5) . . ? 
C6 N4 C4 115.6(5) . . ? 
C8 N4 Zn1 107.3(3) . . ? 
C6 N4 Zn1 106.2(4) . . ? 
C4 N4 Zn1 105.5(3) . . ? 
O2 Zn2 N6 97.83(13) . . ? 
O2 Zn2 N7 104.30(15) . . ? 
N6 Zn2 N7 110.6(2) . . ? 
O2 Zn2 N5 95.2(2) . . ? 
N6 Zn2 N5 130.3(2) . . ? 
N7 Zn2 N5 112.14(15) . . ? 
O2 Zn2 N8 174.7(2) . . ? 
N6 Zn2 N8 81.4(2) . . ? 
N7 Zn2 N8 80.9(2) . . ? 
N5 Zn2 N8 81.5(2) . . ? 
C9 N5 Zn2 114.8(4) . . ? 
N5 C9 C10 104.6(4) . . ? 
N8 C10 C9 110.6(6) . . ? 
C11 N6 Zn2 114.9(4) . . ? 
N6 C11 C12 112.4(7) . . ? 
N8 C12 C11 114.4(6) . . ? 
C13 N7 Zn2 110.2(4) . . ? 
N7 C13 C14 111.2(5) . . ? 
N8 C14 C13 111.2(4) . . ? 
C14 N8 C10 112.7(4) . . ? 
C14 N8 C12 114.7(6) . . ? 
C10 N8 C12 113.6(6) . . ? 
C14 N8 Zn2 105.3(4) . . ? 
C10 N8 Zn2 104.3(4) . . ? 
C12 N8 Zn2 105.0(3) . . ? 
O3 Zn3 N10 101.26(13) . . ? 
O3 Zn3 N11 97.6(2) . . ? 
N10 Zn3 N11 123.59(15) . . ? 
O3 Zn3 N9 98.4(2) . . ? 
N10 Zn3 N9 114.59(15) . . ? 
N11 Zn3 N9 114.39(12) . . ? 
O3 Zn3 N12 178.41(9) . . ? 
N10 Zn3 N12 80.33(14) . . ? 
N11 Zn3 N12 81.4(2) . . ? 
N9 Zn3 N12 80.9(2) . . ? 
C15 N9 Zn3 113.2(3) . . ? 
N9 C15 C16 107.5(4) . . ? 
N12 C16 C15 111.6(4) . . ? 
C17 N10 Zn3 109.3(2) . . ? 
C18 C17 N10 110.0(4) . . ? 
C17 C18 N12 109.7(5) . . ? 
C19 N11 Zn3 111.3(3) . . ? 
N11 C19 C20 109.4(3) . . ? 
C19 C20 N12 108.8(4) . . ? 
C18 N12 C16 112.8(4) . . ? 
C18 N12 C20 111.5(4) . . ? 
C16 N12 C20 114.6(3) . . ? 
C18 N12 Zn3 106.3(3) . . ? 
C16 N12 Zn3 105.8(3) . . ? 
C20 N12 Zn3 105.0(3) . . ? 
O5 C2 O4 121.5(4) . . ? 
O5 C2 O6 120.2(3) . . ? 
O4 C2 O6 118.3(3) . . ? 
C2 O4 Zn4 116.8(3) . . ? 
C2 O5 Zn5 114.1(2) . . ? 
C2 O6 Zn6 114.3(2) . . ? 
O4 Zn4 N14 103.77(14) . . ? 
O4 Zn4 N15 97.0(2) . . ? 
N14 Zn4 N15 110.1(2) . . ? 
O4 Zn4 N13 96.42(13) . . ? 
N14 Zn4 N13 112.5(2) . . ? 
N15 Zn4 N13 130.5(2) . . ? 
O4 Zn4 N16 174.1(2) . . ? 
N14 Zn4 N16 82.1(2) . . ? 
N15 Zn4 N16 81.6(2) . . ? 
N13 Zn4 N16 80.4(2) . . ? 
C21 N13 Zn4 117.5(3) . . ? 
N13 C21 C22 99.6(5) . . ? 
N16 C22 C21 108.4(6) . . ? 
C23 N14 Zn4 109.2(4) . . ? 
N14 C23 C24 110.9(4) . . ? 
N16 C24 C23 106.8(5) . . ? 
C25 N15 Zn4 108.0(4) . . ? 
C26 C25 N15 108.3(6) . . ? 
C25 C26 N16 110.6(4) . . ? 
C24 N16 C22 110.3(5) . . ? 
C24 N16 C26 114.6(4) . . ? 
C22 N16 C26 112.3(6) . . ? 
C24 N16 Zn4 107.4(4) . . ? 
C22 N16 Zn4 104.4(3) . . ? 
C26 N16 Zn4 107.2(4) . . ? 
O5 Zn5 N22 101.1(2) . . ? 
O5 Zn5 N23 97.75(15) . . ? 
N22 Zn5 N23 123.64(13) . . ? 
O5 Zn5 N21 98.33(15) . . ? 
N22 Zn5 N21 114.35(14) . . ? 
N23 Zn5 N21 114.6(2) . . ? 
O5 Zn5 N24 178.66(14) . . ? 
N22 Zn5 N24 80.2(2) . . ? 
N23 Zn5 N24 81.74(15) . . ? 
N21 Zn5 N24 80.8(2) . . ? 
C33 N17 Zn6 112.6(4) . . ? 
C34 C33 N17 119.2(6) . . ? 
C33 C34 N20 121.8(7) . . ? 
C35 N18 Zn6 112.6(3) . . ? 
C36 C35 N18 120.7(6) . . ? 
C35 C36 N20 118.1(5) . . ? 
C37 N19 Zn6 109.0(4) . . ? 
C38 C37 N19 126.2(6) . . ? 
C37 C38 N20 113.2(5) . . ? 
C34 N20 C36 112.5(5) . . ? 
C34 N20 C38 110.5(4) . . ? 
C36 N20 C38 113.0(5) . . ? 
C34 N20 Zn6 105.2(4) . . ? 
C36 N20 Zn6 107.3(2) . . ? 
C38 N20 Zn6 107.9(4) . . ? 
O6 Zn6 N17 108.7(2) . . ? 
O6 Zn6 N19 96.58(14) . . ? 
N17 Zn6 N19 117.7(2) . . ? 
O6 Zn6 N18 93.15(14) . . ? 
N17 Zn6 N18 114.0(2) . . ? 
N19 Zn6 N18 120.4(2) . . ? 
O6 Zn6 N20 170.9(2) . . ? 
N17 Zn6 N20 79.8(2) . . ? 
N19 Zn6 N20 81.7(2) . . ? 
N18 Zn6 N20 80.21(15) . . ? 
C27 N21 Zn5 113.5(3) . . ? 
N21 C27 C28 108.2(3) . . ? 
N24 C28 C27 111.7(5) . . ? 
C29 N22 Zn5 110.3(3) . . ? 
N22 C29 C30 109.6(4) . . ? 
C29 C30 N24 111.0(4) . . ? 
C31 N23 Zn5 108.7(3) . . ? 
C32 C31 N23 112.0(5) . . ? 
C31 C32 N24 110.2(4) . . ? 
C28 N24 C30 112.8(3) . . ? 
C28 N24 C32 113.2(4) . . ? 
C30 N24 C32 114.2(3) . . ? 
C28 N24 Zn5 105.5(3) . . ? 
C30 N24 Zn5 105.8(3) . . ? 
C32 N24 Zn5 104.3(3) . . ? 
O10 Cl1 O7 113.0(3) . . ? 
O10 Cl1 O8 109.6(3) . . ? 
O7 Cl1 O8 108.2(3) . . ? 
O10 Cl1 O9 108.6(3) . . ? 
O7 Cl1 O9 107.6(3) . . ? 
O8 Cl1 O9 109.8(2) . . ? 
O14 Cl2 O11 109.7(4) . . ? 
O14 Cl2 O12 113.4(3) . . ? 
O11 Cl2 O12 108.1(3) . . ? 
O14 Cl2 O13 110.4(4) . . ? 
O11 Cl2 O13 107.7(4) . . ? 
O12 Cl2 O13 107.2(3) . . ? 
O18 Cl3 O15 116.5(4) . . ? 
O18 Cl3 O16 114.4(5) . . ? 
O15 Cl3 O16 111.7(3) . . ? 
O18 Cl3 O17 101.4(4) . . ? 
O15 Cl3 O17 107.4(5) . . ? 
O16 Cl3 O17 103.9(4) . . ? 
O21 Cl4 O22 113.5(3) . . ? 
O21 Cl4 O20 111.4(2) . . ? 
O22 Cl4 O20 109.5(3) . . ? 
O21 Cl4 O19 105.0(3) . . ? 
O22 Cl4 O19 108.9(3) . . ? 
O20 Cl4 O19 108.4(3) . . ? 
O24 Cl5 O23 111.1(3) . . ? 
O24 Cl5 O25 109.8(3) . . ? 
O23 Cl5 O25 111.5(3) . . ? 
O24 Cl5 O26 109.7(3) . . ? 
O23 Cl5 O26 105.7(3) . . ? 
O25 Cl5 O26 108.9(3) . . ? 
O27 Cl6 O28 110.3(3) . . ? 
O27 Cl6 O30 110.3(4) . . ? 
O28 Cl6 O30 108.1(3) . . ? 
O27 Cl6 O29 106.5(4) . . ? 
O28 Cl6 O29 112.9(4) . . ? 
O30 Cl6 O29 108.7(3) . . ? 
O34 Cl7 O31 116.0(4) . . ? 
O34 Cl7 O32 114.4(5) . . ? 
O31 Cl7 O32 110.4(4) . . ? 
O34 Cl7 O33 104.7(5) . . ? 
O31 Cl7 O33 108.0(5) . . ? 
O32 Cl7 O33 101.9(4) . . ? 
O36 Cl8 O37 111.8(4) . . ? 
O36 Cl8 O38 112.8(3) . . ? 
O37 Cl8 O38 110.7(3) . . ? 
O36 Cl8 O35 109.5(3) . . ? 
O37 Cl8 O35 107.2(2) . . ? 
O38 Cl8 O35 104.4(3) . . ? 

_refine_diff_density_max    1.114 
_refine_diff_density_min    -.503 
_refine_diff_density_rms     .122 

#END of CIF