Electronic Supplementary Information for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_audit_creation_method           Xtal3.6
_audit_creation_date             04-12-29
_audit_update_record             ?

_publ_contact_author_name        'Volodymyr N. Kokozay'
_publ_contact_author_address     
;
Inorganic Chemistry
National Taras Shevchenko University
Volodymyrska str. 64
Kyiv
01033
UKRAINE
;

_publ_contact_author_email       KOKOZAY@UNIV.KIEV.UA

_publ_section_title              
;
Self-assembly of the unique heterotrimetallic Cu/Co/M
complexes possessing triangular antiferromagnetic {Cu2CoPb}2 and linear
ferromagnetic {Cu2CoCd2} cores
;

_publ_section_references         
;
Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction
of Area Detector Data. University of Gottingen, Germany.

Siemens (1995). SMART and SAINT. Area-Detector Control and Integration
Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA.

Hall, S.R., King, G.S.D., and Stewart., J.M. (1995).
The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth.
;
loop_
_publ_author_name
'Volodymyr N. Kokozay'
'Julia Jezierska'
'Dmytro Nesterov'
'Andrew Ozarowski'
'Brian W. Skelton'

#=======================================================================
# Data block for single structure (one for each study in the paper)
#=======================================================================

data_h601
_database_code_depnum_ccdc_archive 'CCDC 619313'

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C32 H80 Cl8 Co2 Cu4 N8 O8 Pb2'
_chemical_formula_moiety         'C32 H80 Cl8 Co2 Cu4 N8 O8 Pb2'
_chemical_formula_weight         1775.11
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21/c_1
_symmetry_space_group_name_Hall  -p_2ybc

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

_cell_length_a                   19.7380(10)
_cell_length_b                   10.9365(9)
_cell_length_c                   13.908(2)
_cell_angle_alpha                90.00000
_cell_angle_beta                 97.549(2)
_cell_angle_gamma                90.00000
_cell_volume                     2976.2(5)
_cell_formula_units_Z            2

_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    6996
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      37.45
_cell_measurement_temperature    150(2)

_exptl_absorpt_coefficient_mu    7.983
_exptl_crystal_description       ?
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .12
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            dark_blue

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .56
_exptl_absorpt_correction_T_max  1

_diffrn_reflns_number            58410
_reflns_number_total             8023
_reflns_Friedel_coverage         0
_reflns_number_gt                6954
_reflns_threshold_expression     'I > 2.00 sig(I)'

_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_full        29.18
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measured_fraction_theta_full 1.0
_diffrn_reflns_av_R_equivalents  .057
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           .040
_refine_ls_wR_factor_gt          .081
_refine_ls_goodness_of_fit_gt    .92
_refine_ls_number_reflns         8023
_refine_ls_number_parameters     289
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .011
_refine_diff_density_min         -2.667
_refine_diff_density_max         6.028

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 64 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 160 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 16 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Co ? 0 4 .299 .973 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cu ? 0 8 .263 1.266 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 16 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 16 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Pb ? 0 4 -4.133 10.102 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 .603964(12) .47936(2) .570390(17) .02042(11) Uani ? ? 1.00000 ? ?
Cu2 .79842(4) .54211(7) .59433(5) .0176(3) Uani ? ? 1.00000 ? ?
Cu3 .74201(4) .27030(7) .64857(5) .0159(3) Uani ? ? 1.00000 ? ?
Co4 .89852(4) .32316(8) .64444(6) .0172(3) Uani ? ? 1.00000 ? ?
Cl1 .50621(9) .31449(18) .50107(14) .0321(8) Uani ? ? 1.00000 ? ?
Cl2 .72157(9) .66117(16) .65787(13) .0284(7) Uani ? ? 1.00000 ? ?
Cl3 .71766(8) .37563(14) .47604(10) .0215(6) Uani ? ? 1.00000 ? ?
Cl4 .99198(8) .22092(15) .60102(12) .0252(7) Uani ? ? 1.00000 ? ?
O1 .6568(2) .3381(4) .6780(3) .022(2) Uani ? ? 1.00000 ? ?
O2 .8852(2) .4770(4) .5726(3) .021(2) Uani ? ? 1.00000 ? ?
O3 .8289(2) .1940(4) .6379(4) .023(2) Uani ? ? 1.00000 ? ?
O4 .8002(2) .4122(4) .6921(3) .0171(18) Uani ? ? 1.00000 ? ?
N1 .5457(3) .4868(6) .7260(5) .031(3) Uani ? ? 1.00000 ? ?
N2 .8111(3) .6535(5) .4808(4) .022(2) Uani ? ? 1.00000 ? ?
N3 .7045(2) .1003(5) .6128(4) .018(2) Uani ? ? 1.00000 ? ?
N4 .9334(3) .3688(5) .7890(4) .023(2) Uani ? ? 1.00000 ? ?
C1 .6417(4) .3461(9) .7755(5) .036(4) Uani ? ? 1.00000 ? ?
C2 .5672(4) .3735(9) .7778(6) .037(4) Uani ? ? 1.00000 ? ?
C3 .5714(5) .5959(9) .7791(7) .044(5) Uani ? ? 1.00000 ? ?
C4 .4709(5) .4925(10) .7080(7) .046(5) Uani ? ? 1.00000 ? ?
C5 .9110(3) .5207(6) .4893(5) .020(3) Uani ? ? 1.00000 ? ?
C6 .8516(4) .5789(6) .4232(5) .024(3) Uani ? ? 1.00000 ? ?
C7 .7472(4) .6914(8) .4205(6) .036(4) Uani ? ? 1.00000 ? ?
C8 .8503(4) .7622(6) .5218(6) .032(3) Uani ? ? 1.00000 ? ?
C9 .8273(3) .0773(6) .5996(6) .027(3) Uani ? ? 1.00000 ? ?
C10 .7540(3) .0519(7) .5509(5) .027(3) Uani ? ? 1.00000 ? ?
C11 .6347(3) .0966(6) .5606(6) .028(3) Uani ? ? 1.00000 ? ?
C12 .7076(4) .0261(6) .7036(6) .029(3) Uani ? ? 1.00000 ? ?
C13 .8150(3) .4364(6) .7936(4) .021(3) Uani ? ? 1.00000 ? ?
C14 .8893(4) .4671(6) .8202(5) .023(3) Uani ? ? 1.00000 ? ?
C15 1.0062(3) .4119(7) .8010(6) .033(3) Uani ? ? 1.00000 ? ?
C16 .9306(4) .2553(8) .8445(5) .034(4) Uani ? ? 1.00000 ? ?
H1a .66848 .40928 .80817 .04400 Uiso ? ? 1.00000 ? ?
H1b .65277 .27026 .80718 .04400 Uiso ? ? 1.00000 ? ?
H2a .54091 .30748 .74787 .04500 Uiso ? ? 1.00000 ? ?
H2b .55933 .38074 .84324 .04500 Uiso ? ? 1.00000 ? ?
H3a .55628 .66666 .74324 .06600 Uiso ? ? 1.00000 ? ?
H3b .62002 .59404 .78888 .06600 Uiso ? ? 1.00000 ? ?
H3c .55494 .59756 .84039 .06600 Uiso ? ? 1.00000 ? ?
H4a .45725 .56601 .67484 .06900 Uiso ? ? 1.00000 ? ?
H4b .45300 .49035 .76820 .06900 Uiso ? ? 1.00000 ? ?
H4c .45418 .42439 .66969 .06900 Uiso ? ? 1.00000 ? ?
H5a .92949 .45477 .45655 .02600 Uiso ? ? 1.00000 ? ?
H5b .94561 .57978 .50713 .02600 Uiso ? ? 1.00000 ? ?
H6a .86926 .62895 .37631 .03000 Uiso ? ? 1.00000 ? ?
H6b .82378 .51661 .39116 .03000 Uiso ? ? 1.00000 ? ?
H7a .72077 .74029 .45829 .05300 Uiso ? ? 1.00000 ? ?
H7b .72178 .62129 .39779 .05300 Uiso ? ? 1.00000 ? ?
H7c .75801 .73797 .36678 .05300 Uiso ? ? 1.00000 ? ?
H8a .82253 .80911 .55893 .04800 Uiso ? ? 1.00000 ? ?
H8b .86267 .81095 .47023 .04800 Uiso ? ? 1.00000 ? ?
H8c .89020 .73624 .56191 .04800 Uiso ? ? 1.00000 ? ?
H9a .83951 .01944 .65004 .03400 Uiso ? ? 1.00000 ? ?
H9b .85828 .07131 .55313 .03400 Uiso ? ? 1.00000 ? ?
H10a .74695 .09122 .48941 .03300 Uiso ? ? 1.00000 ? ?
H10b .74746 -.03358 .54252 .03300 Uiso ? ? 1.00000 ? ?
H11a .60354 .12754 .60108 .04100 Uiso ? ? 1.00000 ? ?
H11b .62300 .01429 .54337 .04100 Uiso ? ? 1.00000 ? ?
H11c .63254 .14480 .50356 .04100 Uiso ? ? 1.00000 ? ?
H12a .67576 .05743 .74295 .04400 Uiso ? ? 1.00000 ? ?
H12b .75235 .03002 .73807 .04400 Uiso ? ? 1.00000 ? ?
H12c .69652 -.05660 .68725 .04400 Uiso ? ? 1.00000 ? ?
H13a .80412 .36648 .82875 .02700 Uiso ? ? 1.00000 ? ?
H13b .78808 .50384 .80942 .02700 Uiso ? ? 1.00000 ? ?
H14a .89912 .54130 .78962 .02900 Uiso ? ? 1.00000 ? ?
H14b .89871 .47614 .88862 .02900 Uiso ? ? 1.00000 ? ?
H15a 1.03456 .34936 .78108 .05000 Uiso ? ? 1.00000 ? ?
H15b 1.02021 .43113 .86729 .05000 Uiso ? ? 1.00000 ? ?
H15c 1.00959 .48283 .76251 .05000 Uiso ? ? 1.00000 ? ?
H16a .95966 .19590 .82160 .05100 Uiso ? ? 1.00000 ? ?
H16b .88495 .22555 .83687 .05100 Uiso ? ? 1.00000 ? ?
H16c .94515 .27110 .91124 .05100 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb1 .02014(12) .02374(13) .01728(11) .00563(8) .00214(8) .00205(8)
Cu2 .0209(4) .0154(3) .0171(3) .0035(3) .0053(3) .0009(3)
Cu3 .0176(3) .0153(3) .0150(3) .0022(2) .0030(2) -.0012(3)
Co4 .0209(4) .0161(4) .0146(3) .0006(3) .0025(3) .0006(3)
Cl1 .0273(8) .0308(8) .0356(9) .0052(6) -.0049(6) .0007(7)
Cl2 .0323(8) .0248(7) .0295(8) .0101(6) .0090(6) -.0049(6)
Cl3 .0278(7) .0224(7) .0148(6) -.0025(5) .0048(5) -.0006(5)
Cl4 .0278(7) .0256(7) .0240(7) .0073(6) .0099(6) .0051(6)
O1 .022(2) .022(2) .023(2) .0004(17) .0067(16) .0009(18)
O2 .027(2) .021(2) .018(2) .0065(17) .0120(17) .0068(17)
O3 .021(2) .018(2) .028(2) .0000(16) -.0002(17) -.0090(18)
O4 .026(2) .016(2) .0094(17) .0072(16) .0021(14) -.0019(14)
N1 .031(3) .031(3) .034(3) .011(2) .010(3) .001(3)
N2 .024(3) .012(2) .028(3) .0081(19) -.002(2) .002(2)
N3 .013(2) .017(2) .023(2) .0026(17) .0002(17) .000(2)
N4 .027(3) .020(2) .020(2) .002(2) -.007(2) -.002(2)
C1 .026(3) .059(5) .023(3) .008(3) .004(3) .000(3)
C2 .023(3) .052(5) .038(4) .006(3) .015(3) -.003(4)
C3 .056(5) .042(5) .038(4) -.004(4) .019(4) -.015(4)
C4 .035(4) .068(7) .039(5) .013(4) .015(4) -.000(4)
C5 .024(3) .017(3) .023(3) .009(2) .010(2) .002(2)
C6 .032(3) .022(3) .017(3) .007(2) .006(2) .005(2)
C7 .030(3) .047(4) .028(3) .012(3) -.006(3) .025(3)
C8 .033(4) .013(3) .049(4) .003(2) .003(3) .004(3)
C9 .017(3) .023(3) .044(4) .005(2) .009(3) -.006(3)
C10 .019(3) .028(3) .032(3) -.001(2) .000(2) -.005(3)
C11 .014(3) .016(3) .049(4) .001(2) -.009(3) .003(3)
C12 .027(3) .018(3) .042(4) -.002(2) .003(3) -.002(3)
C13 .033(3) .022(3) .011(2) -.005(2) .007(2) -.008(2)
C14 .031(3) .021(3) .017(3) .002(2) .001(2) -.011(2)
C15 .019(3) .024(3) .050(4) .012(2) -.010(3) -.012(3)
C16 .044(4) .035(4) .022(3) .018(3) .003(3) .003(3)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
Pb1 Cl1 . . 2.7230(18) ?
Pb1 Cl2 . . 3.1749(17) ?
Pb1 Cl3 . . 2.9697(16) ?
Pb1 O1 . . 2.303(4) ?
Pb1 N1 . . 2.583(7) ?
Pb1 Cl1 . '3 666' 3.1988(18) ?
Cu2 Cl2 . . 2.265(2) ?
Cu2 Cl3 . . 2.8059(16) ?
Cu2 O2 . . 1.915(5) ?
Cu2 O4 . . 1.964(4) ?
Cu2 N2 . . 2.036(6) ?
Cu3 Cl3 . . 2.6483(16) ?
Cu3 O1 . . 1.931(5) ?
Cu3 O3 . . 1.930(5) ?
Cu3 O4 . . 1.978(4) ?
Cu3 N3 . . 2.038(5) ?
Co4 Cl4 . . 2.3045(19) ?
Co4 O2 . . 1.957(5) ?
Co4 O3 . . 1.965(5) ?
Co4 O4 . . 2.344(4) ?
Co4 N4 . . 2.099(5) ?
O1 C1 . . 1.428(9) ?
O2 C5 . . 1.409(8) ?
O3 C9 . . 1.382(9) ?
O4 C13 . . 1.428(7) ?
N1 C2 . . 1.468(11) ?
N1 C3 . . 1.458(12) ?
N1 C4 . . 1.465(11) ?
N2 C6 . . 1.453(9) ?
N2 C7 . . 1.481(9) ?
N2 C8 . . 1.490(9) ?
N3 C10 . . 1.482(9) ?
N3 C11 . . 1.471(8) ?
N3 C12 . . 1.497(10) ?
N4 C14 . . 1.483(9) ?
N4 C15 . . 1.500(9) ?
N4 C16 . . 1.466(10) ?
C1 C2 . . 1.505(11) ?
C1 H1a . . .949 ?
C1 H1b . . .951 ?
C2 H2a . . .953 ?
C2 H2b . . .946 ?
C3 H3a . . .947 ?
C3 H3b . . .952 ?
C3 H3c . . .952 ?
C4 H4a . . .949 ?
C4 H4b . . .951 ?
C4 H4c . . .949 ?
C5 C6 . . 1.531(9) ?
C5 H5a . . .951 ?
C5 H5b . . .949 ?
C6 H6a . . .952 ?
C6 H6b . . .949 ?
C7 H7a . . .951 ?
C7 H7b . . .947 ?
C7 H7c . . .951 ?
C8 H8a . . .951 ?
C8 H8b . . .951 ?
C8 H8c . . .948 ?
C9 C10 . . 1.541(9) ?
C9 H9a . . .952 ?
C9 H9b . . .949 ?
C10 H10a . . .951 ?
C10 H10b . . .948 ?
C11 H11a . . .949 ?
C11 H11b . . .952 ?
C11 H11c . . .948 ?
C12 H12a . . .950 ?
C12 H12b . . .948 ?
C12 H12c . . .951 ?
C13 C14 . . 1.502(10) ?
C13 H13a . . .948 ?
C13 H13b . . .951 ?
C14 H14a . . .948 ?
C14 H14b . . .951 ?
C15 H15a . . .948 ?
C15 H15b . . .950 ?
C15 H15c . . .950 ?
C16 H16a . . .950 ?
C16 H16b . . .950 ?
C16 H16c . . .950 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
Cl1 Pb1 Cl2 . . . 177.15(5) ?
Cl1 Pb1 Cl3 . . . 97.59(5) ?
Cl1 Pb1 O1 . . . 91.43(12) ?
Cl1 Pb1 N1 . . . 86.85(15) ?
Cl1 Pb1 Cl1 . . '3 666' 86.30(5) ?
Cl2 Pb1 Cl3 . . . 81.47(4) ?
Cl2 Pb1 O1 . . . 85.73(12) ?
Cl2 Pb1 N1 . . . 92.44(15) ?
Cl2 Pb1 Cl1 . . '3 666' 96.35(5) ?
Cl3 Pb1 O1 . . . 74.17(12) ?
Cl3 Pb1 N1 . . . 145.90(15) ?
Cl3 Pb1 Cl1 . . '3 666' 130.87(5) ?
O1 Pb1 N1 . . . 71.93(19) ?
O1 Pb1 Cl1 . . '3 666' 154.95(13) ?
N1 Pb1 Cl1 . . '3 666' 83.03(15) ?
Cl2 Cu2 Cl3 . . . 104.11(6) ?
Cl2 Cu2 O2 . . . 159.07(14) ?
Cl2 Cu2 O4 . . . 95.60(14) ?
Cl2 Cu2 N2 . . . 96.66(17) ?
Cl3 Cu2 O2 . . . 96.73(14) ?
Cl3 Cu2 O4 . . . 83.90(12) ?
Cl3 Cu2 N2 . . . 92.98(15) ?
O2 Cu2 O4 . . . 84.6(2) ?
O2 Cu2 N2 . . . 84.0(2) ?
O4 Cu2 N2 . . . 167.7(2) ?
Cl3 Cu3 O1 . . . 88.03(14) ?
Cl3 Cu3 O3 . . . 100.12(15) ?
Cl3 Cu3 O4 . . . 88.00(12) ?
Cl3 Cu3 N3 . . . 99.11(15) ?
O1 Cu3 O3 . . . 171.8(2) ?
O1 Cu3 O4 . . . 96.95(19) ?
O1 Cu3 N3 . . . 95.9(2) ?
O3 Cu3 O4 . . . 82.92(19) ?
O3 Cu3 N3 . . . 83.4(2) ?
O4 Cu3 N3 . . . 165.50(18) ?
Cl4 Co4 O2 . . . 109.98(16) ?
Cl4 Co4 O3 . . . 102.60(15) ?
Cl4 Co4 O4 . . . 175.48(12) ?
Cl4 Co4 N4 . . . 101.14(16) ?
O2 Co4 O3 . . . 123.3(2) ?
O2 Co4 O4 . . . 74.14(18) ?
O2 Co4 N4 . . . 106.9(2) ?
O3 Co4 O4 . . . 73.23(17) ?
O3 Co4 N4 . . . 110.8(2) ?
O4 Co4 N4 . . . 79.04(19) ?
Pb1 Cl1 Pb1 . . '3 666' 93.70(6) ?
Pb1 Cl2 Cu2 . . . 89.07(6) ?
Pb1 Cl3 Cu2 . . . 84.09(4) ?
Pb1 Cl3 Cu3 . . . 79.83(4) ?
Cu2 Cl3 Cu3 . . . 74.30(4) ?
Pb1 O1 Cu3 . . . 116.9(2) ?
Pb1 O1 C1 . . . 116.3(4) ?
Cu3 O1 C1 . . . 121.4(4) ?
Cu2 O2 Co4 . . . 107.6(2) ?
Cu2 O2 C5 . . . 115.5(4) ?
Co4 O2 C5 . . . 132.3(4) ?
Cu3 O3 Co4 . . . 108.0(2) ?
Cu3 O3 C9 . . . 117.0(4) ?
Co4 O3 C9 . . . 131.5(4) ?
Cu2 O4 Cu3 . . . 113.49(19) ?
Cu2 O4 Co4 . . . 92.56(17) ?
Cu2 O4 C13 . . . 122.2(4) ?
Cu3 O4 Co4 . . . 93.24(17) ?
Cu3 O4 C13 . . . 118.9(4) ?
Co4 O4 C13 . . . 106.7(3) ?
Pb1 N1 C2 . . . 104.6(5) ?
Pb1 N1 C3 . . . 106.6(5) ?
Pb1 N1 C4 . . . 114.0(5) ?
C2 N1 C3 . . . 112.5(6) ?
C2 N1 C4 . . . 109.9(7) ?
C3 N1 C4 . . . 109.1(7) ?
Cu2 N2 C6 . . . 103.0(4) ?
Cu2 N2 C7 . . . 115.1(5) ?
Cu2 N2 C8 . . . 106.9(4) ?
C6 N2 C7 . . . 109.5(5) ?
C6 N2 C8 . . . 111.4(6) ?
C7 N2 C8 . . . 110.7(6) ?
Cu3 N3 C10 . . . 102.8(4) ?
Cu3 N3 C11 . . . 115.7(4) ?
Cu3 N3 C12 . . . 108.3(4) ?
C10 N3 C11 . . . 110.5(5) ?
C10 N3 C12 . . . 109.8(5) ?
C11 N3 C12 . . . 109.5(5) ?
Co4 N4 C14 . . . 108.7(4) ?
Co4 N4 C15 . . . 111.7(5) ?
Co4 N4 C16 . . . 105.8(4) ?
C14 N4 C15 . . . 109.3(5) ?
C14 N4 C16 . . . 113.3(6) ?
C15 N4 C16 . . . 108.1(5) ?
O1 C1 C2 . . . 111.0(6) ?
O1 C1 H1a . . . 109.1 ?
O1 C1 H1b . . . 108.8 ?
C2 C1 H1a . . . 109.2 ?
C2 C1 H1b . . . 109.2 ?
H1a C1 H1b . . . 109.5 ?
N1 C2 C1 . . . 112.2(7) ?
N1 C2 H2a . . . 108.6 ?
N1 C2 H2b . . . 109.1 ?
C1 C2 H2a . . . 108.5 ?
C1 C2 H2b . . . 108.8 ?
H2a C2 H2b . . . 109.5 ?
N1 C3 H3a . . . 109.8 ?
N1 C3 H3b . . . 109.4 ?
N1 C3 H3c . . . 109.4 ?
H3a C3 H3b . . . 109.5 ?
H3a C3 H3c . . . 109.6 ?
H3b C3 H3c . . . 109.1 ?
N1 C4 H4a . . . 109.6 ?
N1 C4 H4b . . . 109.3 ?
N1 C4 H4c . . . 109.4 ?
H4a C4 H4b . . . 109.5 ?
H4a C4 H4c . . . 109.6 ?
H4b C4 H4c . . . 109.4 ?
O2 C5 C6 . . . 107.7(5) ?
O2 C5 H5a . . . 109.9 ?
O2 C5 H5b . . . 110.0 ?
C6 C5 H5a . . . 109.8 ?
C6 C5 H5b . . . 110.0 ?
H5a C5 H5b . . . 109.5 ?
N2 C6 C5 . . . 109.6(5) ?
N2 C6 H6a . . . 109.4 ?
N2 C6 H6b . . . 109.7 ?
C5 C6 H6a . . . 109.2 ?
C5 C6 H6b . . . 109.5 ?
H6a C6 H6b . . . 109.4 ?
N2 C7 H7a . . . 109.4 ?
N2 C7 H7b . . . 109.7 ?
N2 C7 H7c . . . 109.4 ?
H7a C7 H7b . . . 109.6 ?
H7a C7 H7c . . . 109.2 ?
H7b C7 H7c . . . 109.6 ?
N2 C8 H8a . . . 109.4 ?
N2 C8 H8b . . . 109.3 ?
N2 C8 H8c . . . 109.6 ?
H8a C8 H8b . . . 109.4 ?
H8a C8 H8c . . . 109.6 ?
H8b C8 H8c . . . 109.6 ?
O3 C9 C10 . . . 108.0(5) ?
O3 C9 H9a . . . 109.8 ?
O3 C9 H9b . . . 110.0 ?
C10 C9 H9a . . . 109.7 ?
C10 C9 H9b . . . 109.9 ?
H9a C9 H9b . . . 109.4 ?
N3 C10 C9 . . . 109.4(6) ?
N3 C10 H10a . . . 109.3 ?
N3 C10 H10b . . . 109.5 ?
C9 C10 H10a . . . 109.3 ?
C9 C10 H10b . . . 109.6 ?
H10a C10 H10b . . . 109.5 ?
N3 C11 H11a . . . 109.5 ?
N3 C11 H11b . . . 109.3 ?
N3 C11 H11c . . . 109.4 ?
H11a C11 H11b . . . 109.4 ?
H11a C11 H11c . . . 109.7 ?
H11b C11 H11c . . . 109.5 ?
N3 C12 H12a . . . 109.5 ?
N3 C12 H12b . . . 109.6 ?
N3 C12 H12c . . . 109.3 ?
H12a C12 H12b . . . 109.6 ?
H12a C12 H12c . . . 109.4 ?
H12b C12 H12c . . . 109.5 ?
O4 C13 C14 . . . 110.5(5) ?
O4 C13 H13a . . . 109.2 ?
O4 C13 H13b . . . 108.9 ?
C14 C13 H13a . . . 109.5 ?
C14 C13 H13b . . . 109.1 ?
H13a C13 H13b . . . 109.6 ?
N4 C14 C13 . . . 111.0(5) ?
N4 C14 H14a . . . 109.1 ?
N4 C14 H14b . . . 108.8 ?
C13 C14 H14a . . . 109.3 ?
C13 C14 H14b . . . 109.0 ?
H14a C14 H14b . . . 109.5 ?
N4 C15 H15a . . . 109.5 ?
N4 C15 H15b . . . 109.2 ?
N4 C15 H15c . . . 109.4 ?
H15a C15 H15b . . . 109.6 ?
H15a C15 H15c . . . 109.6 ?
H15b C15 H15c . . . 109.4 ?
N4 C16 H16a . . . 109.6 ?
N4 C16 H16b . . . 109.4 ?
N4 C16 H16c . . . 109.4 ?
H16a C16 H16b . . . 109.5 ?
H16a C16 H16c . . . 109.5 ?
H16b C16 H16c . . . 109.4 ?

_exptl_crystal_F_000             1724

_reflns_limit_h_min              0
_reflns_limit_h_max              27
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              -19
_reflns_limit_l_max              18
_reflns_number_observed          ?
_reflns_d_resolution_high        .729
_reflns_d_resolution_low         19.491

_diffrn_reflns_av_sigmaI/netI    .04
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .051
_refine_ls_wR_factor_ref         .111
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_shift/su_mean         .002

#===END

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

data_h556
_database_code_depnum_ccdc_archive 'CCDC 619314'

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C18 H48 Cd2 Cl6 Co1 Cu2 N4 O6'
_chemical_formula_moiety         'C18 H48 Cd2 Cl6 Co Cu2 N4 O6'
_chemical_formula_weight         1040.25
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21/c_1
_symmetry_space_group_name_Hall  -p_2ybc

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

_cell_length_a                   8.125(3)
_cell_length_b                   20.612(8)
_cell_length_c                   11.551(4)
_cell_angle_alpha                90.00000
_cell_angle_beta                 109.099(7)
_cell_angle_gamma                90.00000
_cell_volume                     1828.0(12)
_cell_formula_units_Z            2

_exptl_crystal_density_diffrn    1.89
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    1957
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.44
_cell_measurement_temperature    150(2)

_exptl_absorpt_coefficient_mu    3.207
_exptl_crystal_description       bar
_exptl_crystal_size_max          .09
_exptl_crystal_size_mid          .03
_exptl_crystal_size_min          .02
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            dark_green

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .77
_exptl_absorpt_correction_T_max  1

_diffrn_reflns_number            16632
_reflns_number_total             3186
_reflns_Friedel_coverage         0
_reflns_number_gt                2259
_reflns_threshold_expression     'I > 2.00 sig(I)'

_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_full        25.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measured_fraction_theta_full 1.0
_diffrn_reflns_av_R_equivalents  .084
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           .073
_refine_ls_wR_factor_gtf         .142
_refine_ls_goodness_of_fit_gt    1.228
_refine_ls_number_reflns         3186
_refine_ls_number_parameters     178
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .002
_refine_diff_density_min         -1.658
_refine_diff_density_max         2.353

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 36 .002 .002 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'
H ? 0 96 0 0 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'
Cd ? 0 4 -1.005 1.202 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'
Cl ? 0 12 .132 .159 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'
Co ? 0 2 .299 .973 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'
Cu ? 0 4 .263 1.266 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'
N ? 0 8 .004 .003 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'
O ? 0 12 .008 .006 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 .55539(13) .56119(5) .23057(8) .0260(5) Uani ? ? 1.00000 ? ?
Cu2 .6717(2) .62892(7) .51326(14) .0241(7) Uani ? ? 1.00000 ? ?
Co3 .50000 .50000 .50000 .0194(10) Uani ? ? 1.00000 ? ?
Cl1 .5187(4) .44549(16) .2893(3) .0337(16) Uani ? ? 1.00000 ? ?
Cl2 .7842(4) .64893(16) .3140(3) .0289(15) Uani ? ? 1.00000 ? ?
Cl3 .2973(5) .60218(17) .0603(3) .0339(16) Uani ? ? 1.00000 ? ?
O1 .4555(11) .5865(4) .4014(7) .021(4) Uani ? ? 1.00000 ? ?
O2 .7405(11) .5369(4) .5362(7) .023(4) Uani ? ? 1.00000 ? ?
O3 .7215(15) .5205(5) .1119(9) .041(5) Uani ? ? 1.00000 ? ?
N1 .5224(14) .7144(5) .4910(9) .026(5) Uani ? ? 1.00000 ? ?
N2 .9116(16) .6480(6) .6500(12) .035(6) Uani ? ? 1.00000 ? ?
C1 .3049(18) .6299(6) .3840(12) .029(6) Uani ? ? 1.00000 ? ?
C2 .3667(18) .6994(7) .3806(14) .035(7) Uani ? ? 1.00000 ? ?
C3 .459(2) .7234(6) .5992(12) .032(7) Uani ? ? 1.00000 ? ?
C4 .600(2) .7766(7) .4663(14) .039(8) Uani ? ? 1.00000 ? ?
C5 .8935(18) .5271(7) .6376(15) .041(7) Uani ? ? 1.00000 ? ?
C6 1.0085(18) .5855(8) .6454(13) .035(7) Uani ? ? 1.00000 ? ?
C7 .894(2) .6571(8) .7736(13) .038(7) Uani ? ? 1.00000 ? ?
C8 1.013(2) .7032(8) .6233(15) .044(8) Uani ? ? 1.00000 ? ?
C9 .829(3) .5593(7) .0588(15) .048(9) Uani ? ? 1.00000 ? ?
H1a .26193 .62370 .44929 .04500 Uiso ? ? 1.00000 ? ?
H1b .21697 .61844 .30835 .04500 Uiso ? ? 1.00000 ? ?
H2a .38992 .70603 .30561 .04400 Uiso ? ? 1.00000 ? ?
H2b .26900 .72739 .37840 .04400 Uiso ? ? 1.00000 ? ?
H3 .64542 .50006 .04488 .04800 Uiso ? ? 1.00000 ? ?
H3a .55858 .73241 .67163 .05400 Uiso ? ? 1.00000 ? ?
H3b .40695 .68420 .61487 .05400 Uiso ? ? 1.00000 ? ?
H3c .38006 .75779 .58687 .05400 Uiso ? ? 1.00000 ? ?
H4a .70437 .78717 .53556 .05600 Uiso ? ? 1.00000 ? ?
H4b .52323 .81196 .45406 .05600 Uiso ? ? 1.00000 ? ?
H4c .63946 .77280 .39605 .05600 Uiso ? ? 1.00000 ? ?
H5a .94942 .48734 .62645 .04100 Uiso ? ? 1.00000 ? ?
H5b .86296 .52190 .71111 .04100 Uiso ? ? 1.00000 ? ?
H6a 1.11009 .58265 .72040 .04300 Uiso ? ? 1.00000 ? ?
H6b 1.05284 .58588 .57855 .04300 Uiso ? ? 1.00000 ? ?
H7a .83486 .69656 .77643 .06400 Uiso ? ? 1.00000 ? ?
H7b 1.00920 .65996 .83510 .06400 Uiso ? ? 1.00000 ? ?
H7c .83491 .62189 .79340 .06400 Uiso ? ? 1.00000 ? ?
H8a .95845 .74462 .62610 .06000 Uiso ? ? 1.00000 ? ?
H8b 1.03399 .70005 .54762 .06000 Uiso ? ? 1.00000 ? ?
H8c 1.12972 .70661 .68735 .06000 Uiso ? ? 1.00000 ? ?
H9a .75541 .58864 -.00195 .07400 Uiso ? ? 1.00000 ? ?
H9b .89035 .53285 .01996 .07400 Uiso ? ? 1.00000 ? ?
H9c .90907 .58496 .12038 .07400 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 .0310(5) .0270(5) .0226(5) -.0006(4) .0122(4) .0011(4)
Cu2 .0279(8) .0236(8) .0225(8) -.0016(7) .0104(7) -.0022(6)
Co3 .0191(12) .0182(11) .0225(12) .0008(9) .0091(9) .0042(9)
Cl1 .0334(18) .0269(16) .043(2) .0023(14) .0152(15) .0083(14)
Cl2 .0301(17) .0314(17) .0267(16) -.0033(13) .0114(13) -.0008(13)
Cl3 .0340(18) .0307(17) .0305(18) .0031(14) .0016(14) .0021(14)
O1 .024(4) .027(5) .013(4) .008(4) .006(3) .003(3)
O2 .019(4) .025(4) .021(4) .002(4) .001(3) -.001(4)
O3 .063(7) .037(6) .039(6) -.014(5) .037(5) -.008(5)
N1 .030(6) .027(6) .018(5) -.005(5) .006(4) .001(4)
N2 .039(7) .024(6) .045(7) -.005(5) .018(6) -.008(5)
C1 .039(8) .026(7) .022(7) .014(6) .010(6) .002(5)
C2 .027(7) .032(8) .046(9) -.004(6) .012(6) -.014(6)
C3 .060(10) .027(7) .021(7) .005(7) .028(7) -.006(6)
C4 .058(10) .027(7) .041(9) -.006(7) .027(8) .004(6)
C5 .024(7) .038(8) .053(9) .007(6) .002(6) -.030(7)
C6 .028(8) .046(9) .034(8) .010(6) .012(6) -.000(7)
C7 .038(8) .054(9) .027(7) -.004(7) .019(6) -.001(7)
C8 .039(9) .046(10) .048(10) -.002(7) .017(7) -.004(8)
C9 .093(14) .022(7) .043(9) .002(8) .041(9) -.002(7)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
Cd1 Cl1 . . 2.524(4) ?
Cd1 Cl2 . . 2.546(3) ?
Cd1 Cl3 . . 2.506(3) ?
Cd1 O1 . . 2.423(9) ?
Cd1 O3 . . 2.369(13) ?
Cu2 Cl2 . . 2.771(4) ?
Cu2 O1 . . 2.009(8) ?
Cu2 O2 . . 1.971(9) ?
Cu2 N1 . . 2.107(11) ?
Cu2 N2 . . 2.106(11) ?
Co3 Cl1 . . 2.730(4) ?
Co3 O1 . . 2.084(8) ?
Co3 O2 . . 2.009(8) ?
Co3 Cl1 . '3 666' 2.730(4) ?
Co3 O1 . '3 666' 2.084(8) ?
Co3 O2 . '3 666' 2.009(8) ?
O1 C1 . . 1.474(17) ?
O2 C5 . . 1.416(15) ?
O3 C9 . . 1.46(2) ?
O3 H3 . . .920 ?
N1 C2 . . 1.506(16) ?
N1 C3 . . 1.51(2) ?
N1 C4 . . 1.49(2) ?
N2 C6 . . 1.52(2) ?
N2 C7 . . 1.49(2) ?
N2 C8 . . 1.49(2) ?
C1 C2 . . 1.52(2) ?
C1 H1a . . .938 ?
C1 H1b . . .959 ?
C2 H2a . . .955 ?
C2 H2b . . .975 ?
C3 H3a . . .975 ?
C3 H3b . . .955 ?
C3 H3c . . .932 ?
C4 H4a . . .984 ?
C4 H4b . . .938 ?
C4 H4c . . .970 ?
C5 C6 . . 1.51(2) ?
C5 H5a . . .966 ?
C5 H5b . . .965 ?
C6 H6a . . .983 ?
C6 H6b . . .953 ?
C7 H7a . . .948 ?
C7 H7b . . .977 ?
C7 H7c . . .937 ?
C8 H8a . . .967 ?
C8 H8b . . .95 ?
C8 H8c . . .997 ?
C9 H9a . . .971 ?
C9 H9b . . .94 ?
C9 H9c . . .952 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
Cl1 Cd1 Cl2 . . . 134.86(10) ?
Cl1 Cd1 Cl3 . . . 112.79(11) ?
Cl1 Cd1 O1 . . . 83.4(2) ?
Cl1 Cd1 O3 . . . 87.7(3) ?
Cl2 Cd1 Cl3 . . . 112.17(11) ?
Cl2 Cd1 O1 . . . 86.3(2) ?
Cl2 Cd1 O3 . . . 89.2(3) ?
Cl3 Cd1 O1 . . . 98.6(2) ?
Cl3 Cd1 O3 . . . 98.9(2) ?
O1 Cd1 O3 . . . 162.4(3) ?
Co3 Cu2 Cl2 . . . 111.46(9) ?
Co3 Cu2 O1 . . . 44.2(2) ?
Co3 Cu2 O2 . . . 42.0(2) ?
Co3 Cu2 N1 . . . 119.9(3) ?
Co3 Cu2 N2 . . . 120.5(3) ?
Cl2 Cu2 O1 . . . 89.3(3) ?
Cl2 Cu2 O2 . . . 95.7(3) ?
Cl2 Cu2 N1 . . . 96.2(3) ?
Cl2 Cu2 N2 . . . 96.9(4) ?
O1 Cu2 O2 . . . 79.5(3) ?
O1 Cu2 N1 . . . 86.4(4) ?
O1 Cu2 N2 . . . 164.6(4) ?
O2 Cu2 N1 . . . 161.5(4) ?
O2 Cu2 N2 . . . 85.8(4) ?
N1 Cu2 N2 . . . 106.9(4) ?
Cl1 Co3 O1 . . . 85.1(3) ?
Cl1 Co3 O2 . . . 90.4(3) ?
Cl1 Co3 Cl1 . . '3 666' 180.0000 ?
Cl1 Co3 O1 . . '3 666' 94.9(3) ?
Cl1 Co3 O2 . . '3 666' 89.6(3) ?
O1 Co3 O2 . . . 76.9(3) ?
O1 Co3 Cl1 . . '3 666' 94.9(3) ?
O1 Co3 O1 . . '3 666' 180.0000 ?
O1 Co3 O2 . . '3 666' 103.1(3) ?
O2 Co3 Cl1 . . '3 666' 89.6(3) ?
O2 Co3 O1 . . '3 666' 103.1(3) ?
O2 Co3 O2 . . '3 666' 180.0000 ?
Cl1 Co3 O1 '3 666' . '3 666' 85.1(3) ?
Cl1 Co3 O2 '3 666' . '3 666' 90.4(3) ?
O1 Co3 O2 '3 666' . '3 666' 76.9(3) ?
Cd1 Cl1 Co3 . . . 84.06(11) ?
Cd1 Cl2 Cu2 . . . 79.07(11) ?
Cd1 O1 Cu2 . . . 99.3(4) ?
Cd1 O1 Co3 . . . 102.5(4) ?
Cd1 O1 C1 . . . 120.2(7) ?
Cu2 O1 Co3 . . . 93.5(3) ?
Cu2 O1 C1 . . . 109.7(7) ?
Co3 O1 C1 . . . 125.5(8) ?
Cu2 O2 Co3 . . . 97.0(4) ?
Cu2 O2 C5 . . . 112.5(8) ?
Co3 O2 C5 . . . 130.5(9) ?
Cd1 O3 C9 . . . 125.6(9) ?
Cd1 O3 H3 . . . 107.2 ?
C9 O3 H3 . . . 103.1 ?
Cu2 N1 C2 . . . 102.8(8) ?
Cu2 N1 C3 . . . 110.0(8) ?
Cu2 N1 C4 . . . 118.7(10) ?
C2 N1 C3 . . . 107.7(11) ?
C2 N1 C4 . . . 107.6(10) ?
C3 N1 C4 . . . 109.3(11) ?
Cu2 N2 C6 . . . 100.3(7) ?
Cu2 N2 C7 . . . 112.6(9) ?
Cu2 N2 C8 . . . 115.1(9) ?
C6 N2 C7 . . . 110.8(11) ?
C6 N2 C8 . . . 108.1(13) ?
C7 N2 C8 . . . 109.5(12) ?
O1 C1 C2 . . . 107.9(11) ?
O1 C1 H1a . . . 108.6 ?
O1 C1 H1b . . . 108.3 ?
C2 C1 H1a . . . 111.1 ?
C2 C1 H1b . . . 111.2 ?
H1a C1 H1b . . . 109.7 ?
N1 C2 C1 . . . 111.4(11) ?
N1 C2 H2a . . . 112.2 ?
N1 C2 H2b . . . 110.6 ?
C1 C2 H2a . . . 108.9 ?
C1 C2 H2b . . . 106.6 ?
H2a C2 H2b . . . 107.0 ?
N1 C3 H3a . . . 108.5 ?
N1 C3 H3b . . . 110.0 ?
N1 C3 H3c . . . 111.7 ?
H3a C3 H3b . . . 107.0 ?
H3a C3 H3c . . . 108.9 ?
H3b C3 H3c . . . 110.6 ?
N1 C4 H4a . . . 109.9 ?
N1 C4 H4b . . . 113.4 ?
N1 C4 H4c . . . 111.5 ?
H4a C4 H4b . . . 107.7 ?
H4a C4 H4c . . . 105.1 ?
H4b C4 H4c . . . 108.8 ?
O2 C5 C6 . . . 107.1(12) ?
O2 C5 H5a . . . 109.5 ?
O2 C5 H5b . . . 109.5 ?
C6 C5 H5a . . . 112.1 ?
C6 C5 H5b . . . 111.6 ?
H5a C5 H5b . . . 106.9 ?
N2 C6 C5 . . . 111.1(12) ?
N2 C6 H6a . . . 108.4 ?
N2 C6 H6b . . . 111.1 ?
C5 C6 H6a . . . 109.3 ?
C5 C6 H6b . . . 110.4 ?
H6a C6 H6b . . . 106.5 ?
N2 C7 H7a . . . 110.4 ?
N2 C7 H7b . . . 109.3 ?
N2 C7 H7c . . . 110.6 ?
H7a C7 H7b . . . 107.4 ?
H7a C7 H7c . . . 110.8 ?
H7b C7 H7c . . . 108.3 ?
N2 C8 H8a . . . 112.1 ?
N2 C8 H8b . . . 114.7 ?
N2 C8 H8c . . . 110.8 ?
H8a C8 H8b . . . 108.3 ?
H8a C8 H8c . . . 104.3 ?
H8b C8 H8c . . . 105.9 ?
O3 C9 H9a . . . 109.4 ?
O3 C9 H9b . . . 111.4 ?
O3 C9 H9c . . . 110.3 ?
H9a C9 H9b . . . 108.2 ?
H9a C9 H9c . . . 107.5 ?
H9b C9 H9c . . . 110 ?

_exptl_crystal_F_000             1030

_reflns_limit_h_min              0
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              -13
_reflns_limit_l_max              12
_reflns_number_observed          ?
_reflns_d_resolution_high        .84
_reflns_d_resolution_low         10.285

_diffrn_reflns_av_sigmaI/netI    .116
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .112
_refine_ls_wR_factor_ref         .19
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_shift/su_mean         .0003
#=======================================================================