Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Brian Murphy'
_publ_contact_author_address     
;
Department of Chemistry
United Arab Emirates University
College of Science
PO Box 17551
Al-Ain
UNITED ARAB EMIRATES
;

_publ_contact_author_email       MURPHY.BRIAN@UAEU.AC.AE

_publ_section_title              
;
Structural systematics of the [Cu(chelate)3][Y]2
series - An interesting crystallographic structural insight involving
vibronic coupling and the Jahn-Teller Effect (JTE). The syntheses and
low temperature crystal structures of tris(2,2'bipyridyl)copper(II)
tetraphenylborate and tris(2,2'bipyridyl)zinc(II) tetraphenylborate.
;
loop_
_publ_author_name
'Brian Murphy'
'Aaleya Mohamed Ahmed'
'Moza Aljabri'
'Thomas Geilbrich'
'B. Hathaway'
;
M.Hursthouse
;
'Mark E. Light'
'Gillian Murphy'

data_s92_a
_database_code_depnum_ccdc_archive 'CCDC 220328'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H64 B2 Cu N6'
_chemical_formula_weight         1170.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.5437(3)
_cell_length_b                   14.4955(4)
_cell_length_c                   35.1285(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.4300(10)
_cell_angle_gamma                90.00
_cell_volume                     6237.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    14897
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      22.21

_exptl_crystal_description       cylinders
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2452
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9242
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'

_exptl_special_details           
;
The crystals were of poor quality and did not diffract out
very far in theta.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Bruker Nonius FR591 '
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius Kappa CCD Area detector'
_diffrn_measurement_method       '\f and \w scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22164
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_av_sigmaI/netI    0.1938
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         22.22
_reflns_number_total             7702
_reflns_number_gt                3305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
DENZO (Otwinowski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_cell_refinement       
;
DENZO (Otwinowski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_data_reduction        
;
DENZO (Otwinowski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Aromatic rings in the BPh4 were constrained to be planar and bond lengths
and angles regular.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7702
_refine_ls_number_parameters     689
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.905
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.19796(6) -0.71957(6) -0.12277(2) 0.0531(3) Uani 1 1 d . . .
N1 N 0.1282(4) -0.7445(3) -0.17870(13) 0.0481(14) Uani 1 1 d . . .
C1 C 0.0255(6) -0.7266(5) -0.1968(2) 0.0605(19) Uani 1 1 d U . .
H1 H -0.0231 -0.7010 -0.1823 0.073 Uiso 1 1 calc R . .
C2 C -0.0122(6) -0.7440(5) -0.2358(2) 0.066(2) Uani 1 1 d U . .
H2 H -0.0861 -0.7320 -0.2480 0.080 Uiso 1 1 calc R . .
C3 C 0.0588(7) -0.7791(5) -0.2570(2) 0.072(2) Uani 1 1 d U . .
H3 H 0.0353 -0.7897 -0.2842 0.086 Uiso 1 1 calc R . .
C4 C 0.1637(5) -0.7984(5) -0.2384(2) 0.0584(19) Uani 1 1 d U . .
H4 H 0.2136 -0.8236 -0.2524 0.070 Uiso 1 1 calc R . .
C5 C 0.1962(5) -0.7813(4) -0.19949(18) 0.0454(16) Uani 1 1 d U . .
N2 N 0.3252(4) -0.7821(4) -0.13945(16) 0.0524(14) Uani 1 1 d . . .
C6 C 0.3075(5) -0.8001(4) -0.1776(2) 0.0505(18) Uani 1 1 d U . .
C7 C 0.3894(6) -0.8318(5) -0.1948(2) 0.065(2) Uani 1 1 d U . .
H7 H 0.3757 -0.8428 -0.2221 0.078 Uiso 1 1 calc R . .
C8 C 0.4918(6) -0.8471(5) -0.1716(2) 0.076(2) Uani 1 1 d U . .
H8 H 0.5496 -0.8684 -0.1829 0.091 Uiso 1 1 calc R . .
C9 C 0.5096(6) -0.8317(5) -0.1328(2) 0.072(2) Uani 1 1 d U . .
H9 H 0.5790 -0.8428 -0.1163 0.087 Uiso 1 1 calc R . .
C10 C 0.4235(6) -0.7995(5) -0.1182(2) 0.067(2) Uani 1 1 d U . .
H10 H 0.4355 -0.7890 -0.0909 0.080 Uiso 1 1 calc R . .
N3 N 0.2571(5) -0.5740(4) -0.14164(15) 0.0629(16) Uani 1 1 d . . .
C11 C 0.3298(6) -0.5539(6) -0.1633(2) 0.078(2) Uani 1 1 d U . .
H11 H 0.3870 -0.5966 -0.1637 0.094 Uiso 1 1 calc R . .
C12 C 0.3260(8) -0.4747(8) -0.1850(2) 0.095(3) Uani 1 1 d U . .
H12 H 0.3782 -0.4635 -0.2004 0.114 Uiso 1 1 calc R . .
C13 C 0.2459(9) -0.4130(7) -0.1838(3) 0.111(3) Uani 1 1 d U . .
H13 H 0.2422 -0.3572 -0.1981 0.133 Uiso 1 1 calc R . .
C14 C 0.1710(7) -0.4307(6) -0.1622(2) 0.088(2) Uani 1 1 d U . .
H14 H 0.1145 -0.3877 -0.1613 0.106 Uiso 1 1 calc R . .
C15 C 0.1779(6) -0.5121(6) -0.14132(19) 0.0571(19) Uani 1 1 d U . .
N4 N 0.0833(4) -0.6260(4) -0.11121(14) 0.0502(14) Uani 1 1 d . . .
C16 C 0.0981(5) -0.5373(6) -0.11742(17) 0.0508(18) Uani 1 1 d U . .
C17 C 0.0426(6) -0.4694(5) -0.1018(2) 0.064(2) Uani 1 1 d U . .
H17 H 0.0568 -0.4060 -0.1055 0.077 Uiso 1 1 calc R . .
C18 C -0.0329(6) -0.4947(6) -0.0808(2) 0.073(2) Uani 1 1 d U . .
H18 H -0.0719 -0.4492 -0.0699 0.088 Uiso 1 1 calc R . .
C19 C -0.0514(6) -0.5859(6) -0.07592(19) 0.068(2) Uani 1 1 d U . .
H19 H -0.1055 -0.6051 -0.0624 0.082 Uiso 1 1 calc R . .
C20 C 0.0093(6) -0.6498(5) -0.09077(18) 0.063(2) Uani 1 1 d U . .
H20 H -0.0017 -0.7134 -0.0863 0.076 Uiso 1 1 calc R . .
N5 N 0.2769(4) -0.7153(4) -0.06587(15) 0.0492(14) Uani 1 1 d . . .
C21 C 0.3469(6) -0.6493(6) -0.0515(2) 0.069(2) Uani 1 1 d U . .
H21 H 0.3536 -0.5974 -0.0673 0.083 Uiso 1 1 calc R . .
C22 C 0.4102(6) -0.6535(6) -0.0144(3) 0.076(2) Uani 1 1 d U . .
H22 H 0.4618 -0.6063 -0.0051 0.092 Uiso 1 1 calc R . .
C23 C 0.3984(6) -0.7255(7) 0.0089(2) 0.080(2) Uani 1 1 d U . .
H23 H 0.4403 -0.7286 0.0348 0.096 Uiso 1 1 calc R . .
C24 C 0.3253(6) -0.7938(6) -0.0054(2) 0.068(2) Uani 1 1 d U . .
H24 H 0.3165 -0.8453 0.0104 0.081 Uiso 1 1 calc R . .
C25 C 0.2641(5) -0.7865(6) -0.0432(2) 0.0563(18) Uani 1 1 d U . .
N6 N 0.1334(5) -0.8428(4) -0.09805(18) 0.0544(15) Uani 1 1 d . . .
C26 C 0.1823(6) -0.8570(5) -0.0609(2) 0.0534(18) Uani 1 1 d U . .
C27 C 0.1549(6) -0.9304(6) -0.0403(2) 0.075(2) Uani 1 1 d U . .
H27 H 0.1906 -0.9386 -0.0138 0.090 Uiso 1 1 calc R . .
C28 C 0.0771(7) -0.9913(6) -0.0575(3) 0.085(2) Uani 1 1 d U . .
H28 H 0.0577 -1.0422 -0.0434 0.102 Uiso 1 1 calc R . .
C29 C 0.0270(6) -0.9772(6) -0.0961(3) 0.076(2) Uani 1 1 d U . .
H29 H -0.0280 -1.0180 -0.1092 0.091 Uiso 1 1 calc R . .
C30 C 0.0591(7) -0.9024(6) -0.1151(2) 0.068(2) Uani 1 1 d U . .
H30 H 0.0259 -0.8933 -0.1418 0.081 Uiso 1 1 calc R . .
B1 B 0.2433(6) -0.2464(6) -0.0152(2) 0.057(2) Uani 1 1 d . . .
C31 C 0.2674(4) -0.3395(4) 0.01371(16) 0.062(2) Uani 1 1 d GU . .
C32 C 0.3393(4) -0.3343(4) 0.04976(18) 0.072(2) Uani 1 1 d GU . .
H32 H 0.3728 -0.2772 0.0586 0.086 Uiso 1 1 calc R . .
C33 C 0.3623(4) -0.4127(5) 0.07285(12) 0.093(3) Uani 1 1 d GU . .
H33 H 0.4115 -0.4092 0.0975 0.111 Uiso 1 1 calc R . .
C34 C 0.3134(5) -0.4963(4) 0.05989(19) 0.092(3) Uani 1 1 d GU . .
H34 H 0.3291 -0.5499 0.0757 0.111 Uiso 1 1 calc R . .
C35 C 0.2414(5) -0.5015(3) 0.0238(2) 0.085(3) Uani 1 1 d GU . .
H35 H 0.2080 -0.5586 0.0150 0.102 Uiso 1 1 calc R . .
C36 C 0.2184(3) -0.4231(5) 0.00075(13) 0.068(2) Uani 1 1 d GU . .
H36 H 0.1692 -0.4266 -0.0239 0.082 Uiso 1 1 calc R . .
C37 C 0.3146(3) -0.2540(4) -0.05071(11) 0.058(2) Uani 1 1 d GU . .
C38 C 0.3491(4) -0.3391(3) -0.06181(15) 0.075(2) Uani 1 1 d GU . .
H38 H 0.3332 -0.3937 -0.0492 0.090 Uiso 1 1 calc R . .
C39 C 0.4067(4) -0.3441(4) -0.09140(16) 0.100(3) Uani 1 1 d GU . .
H39 H 0.4303 -0.4023 -0.0990 0.120 Uiso 1 1 calc R . .
C40 C 0.4299(4) -0.2641(5) -0.10989(12) 0.101(3) Uani 1 1 d GU . .
H40 H 0.4693 -0.2676 -0.1301 0.122 Uiso 1 1 calc R . .
C41 C 0.3954(4) -0.1791(4) -0.09879(15) 0.101(3) Uani 1 1 d GU . .
H41 H 0.4112 -0.1244 -0.1114 0.121 Uiso 1 1 calc R . .
C42 C 0.3377(4) -0.1740(3) -0.06920(15) 0.077(2) Uani 1 1 d GU . .
H42 H 0.3142 -0.1159 -0.0616 0.092 Uiso 1 1 calc R . .
C43 C 0.1097(3) -0.2431(3) -0.03652(14) 0.0559(19) Uani 1 1 d GU . .
C44 C 0.0734(4) -0.2226(3) -0.07583(13) 0.0614(19) Uani 1 1 d GU . .
H44 H 0.1246 -0.2109 -0.0916 0.074 Uiso 1 1 calc R . .
C45 C -0.0379(5) -0.2193(3) -0.09203(12) 0.073(2) Uani 1 1 d GU . .
H45 H -0.0627 -0.2053 -0.1189 0.088 Uiso 1 1 calc R . .
C46 C -0.1128(3) -0.2364(3) -0.06891(19) 0.088(3) Uani 1 1 d GU . .
H46 H -0.1888 -0.2342 -0.0800 0.105 Uiso 1 1 calc R . .
C47 C -0.0764(4) -0.2569(3) -0.02960(18) 0.087(3) Uani 1 1 d GU . .
H47 H -0.1276 -0.2686 -0.0138 0.104 Uiso 1 1 calc R . .
C48 C 0.0348(4) -0.2603(3) -0.01341(11) 0.071(2) Uani 1 1 d GU . .
H48 H 0.0597 -0.2743 0.0135 0.086 Uiso 1 1 calc R . .
C49 C 0.2810(5) -0.1503(3) 0.01256(12) 0.0578(19) Uani 1 1 d GU . .
C50 C 0.2086(3) -0.1096(4) 0.03240(15) 0.067(2) Uani 1 1 d GU . .
H50 H 0.1366 -0.1331 0.0294 0.080 Uiso 1 1 calc R . .
C51 C 0.2416(5) -0.0344(4) 0.05665(13) 0.076(2) Uani 1 1 d GU . .
H51 H 0.1921 -0.0066 0.0702 0.091 Uiso 1 1 calc R . .
C52 C 0.3470(6) 0.0000(3) 0.06106(13) 0.076(2) Uani 1 1 d GU . .
H52 H 0.3695 0.0513 0.0776 0.091 Uiso 1 1 calc R . .
C53 C 0.4194(4) -0.0408(4) 0.04122(16) 0.080(2) Uani 1 1 d GU . .
H53 H 0.4914 -0.0173 0.0442 0.096 Uiso 1 1 calc R . .
C54 C 0.3864(4) -0.1159(4) 0.01697(14) 0.069(2) Uani 1 1 d GU . .
H54 H 0.4359 -0.1438 0.0034 0.083 Uiso 1 1 calc R . .
B2 B 0.3209(6) -0.0912(6) -0.2632(2) 0.058(2) Uani 1 1 d . . .
C55 C 0.4477(3) -0.1029(3) -0.23787(16) 0.0563(19) Uani 1 1 d GU . .
C56 C 0.4797(5) -0.0720(3) -0.19966(16) 0.068(2) Uani 1 1 d GU . .
H56 H 0.4265 -0.0507 -0.1861 0.082 Uiso 1 1 calc R . .
C57 C 0.5895(6) -0.0722(3) -0.18123(12) 0.082(2) Uani 1 1 d GU . .
H57 H 0.6113 -0.0510 -0.1551 0.098 Uiso 1 1 calc R . .
C58 C 0.6673(4) -0.1034(4) -0.20100(19) 0.088(3) Uani 1 1 d GU . .
H58 H 0.7423 -0.1035 -0.1884 0.106 Uiso 1 1 calc R . .
C59 C 0.6353(4) -0.1343(3) -0.23921(19) 0.078(2) Uani 1 1 d GU . .
H59 H 0.6885 -0.1556 -0.2527 0.094 Uiso 1 1 calc R . .
C60 C 0.5256(5) -0.1341(3) -0.25765(12) 0.066(2) Uani 1 1 d GU . .
H60 H 0.5037 -0.1553 -0.2838 0.079 Uiso 1 1 calc R . .
C61 C 0.2877(3) -0.1859(3) -0.29167(16) 0.0521(18) Uani 1 1 d GU . .
C62 C 0.2847(3) -0.2698(4) -0.27274(12) 0.0626(19) Uani 1 1 d GU . .
H62 H 0.3028 -0.2725 -0.2451 0.075 Uiso 1 1 calc R . .
C63 C 0.2551(4) -0.3497(3) -0.2943(2) 0.079(2) Uani 1 1 d GU . .
H63 H 0.2531 -0.4070 -0.2813 0.095 Uiso 1 1 calc R . .
C64 C 0.2286(3) -0.3458(4) -0.3348(2) 0.084(3) Uani 1 1 d GU . .
H64 H 0.2084 -0.4005 -0.3495 0.100 Uiso 1 1 calc R . .
C65 C 0.2317(3) -0.2620(5) -0.35369(12) 0.078(2) Uani 1 1 d GU . .
H65 H 0.2135 -0.2593 -0.3814 0.094 Uiso 1 1 calc R . .
C66 C 0.2612(4) -0.1820(3) -0.33215(17) 0.066(2) Uani 1 1 d GU . .
H66 H 0.2633 -0.1247 -0.3451 0.079 Uiso 1 1 calc R . .
C67 C 0.3161(4) 0.0065(3) -0.29004(13) 0.0541(18) Uani 1 1 d GU . .
C68 C 0.2236(4) 0.0267(3) -0.31852(15) 0.066(2) Uani 1 1 d GU . .
H68 H 0.1633 -0.0145 -0.3231 0.080 Uiso 1 1 calc R . .
C69 C 0.2194(4) 0.1072(4) -0.34030(12) 0.081(2) Uani 1 1 d GU . .
H69 H 0.1562 0.1210 -0.3598 0.097 Uiso 1 1 calc R . .
C70 C 0.3076(5) 0.1675(3) -0.33361(14) 0.079(2) Uani 1 1 d GU . .
H70 H 0.3047 0.2225 -0.3485 0.095 Uiso 1 1 calc R . .
C71 C 0.4001(4) 0.1473(3) -0.30514(16) 0.068(2) Uani 1 1 d GU . .
H71 H 0.4604 0.1885 -0.3006 0.081 Uiso 1 1 calc R . .
C72 C 0.4043(3) 0.0668(4) -0.28335(12) 0.0558(18) Uani 1 1 d GU . .
H72 H 0.4675 0.0530 -0.2639 0.067 Uiso 1 1 calc R . .
C73 C 0.2293(4) -0.0853(4) -0.23375(14) 0.0577(19) Uani 1 1 d GU . .
C74 C 0.1370(5) -0.0299(3) -0.24367(14) 0.085(2) Uani 1 1 d GU . .
H74 H 0.1265 0.0078 -0.2663 0.102 Uiso 1 1 calc R . .
C75 C 0.0601(4) -0.0296(4) -0.2205(2) 0.112(3) Uani 1 1 d GU . .
H75 H -0.0030 0.0082 -0.2273 0.134 Uiso 1 1 calc R . .
C76 C 0.0755(5) -0.0848(5) -0.18740(17) 0.111(3) Uani 1 1 d GU . .
H76 H 0.0229 -0.0846 -0.1716 0.133 Uiso 1 1 calc R . .
C77 C 0.1677(5) -0.1402(4) -0.17747(12) 0.093(3) Uani 1 1 d GU . .
H77 H 0.1782 -0.1779 -0.1548 0.111 Uiso 1 1 calc R . .
C78 C 0.2446(4) -0.1404(3) -0.20065(15) 0.076(2) Uani 1 1 d GU . .
H78 H 0.3077 -0.1783 -0.1939 0.091 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0493(5) 0.0616(6) 0.0504(5) -0.0018(5) 0.0155(4) 0.0059(5)
N1 0.044(4) 0.059(4) 0.044(3) -0.001(3) 0.015(3) 0.002(3)
C1 0.050(5) 0.066(5) 0.065(5) 0.003(4) 0.012(4) 0.006(4)
C2 0.046(4) 0.079(6) 0.067(5) 0.010(4) -0.004(4) 0.000(4)
C3 0.077(6) 0.082(6) 0.053(5) -0.008(4) 0.006(5) -0.003(5)
C4 0.039(5) 0.070(5) 0.066(5) 0.004(4) 0.010(4) 0.000(4)
C5 0.059(5) 0.041(4) 0.035(4) 0.001(4) 0.008(4) -0.006(4)
N2 0.046(4) 0.069(4) 0.038(4) -0.009(3) -0.002(3) 0.003(3)
C6 0.040(5) 0.056(5) 0.058(5) -0.002(4) 0.014(4) 0.003(4)
C7 0.054(5) 0.086(6) 0.054(5) -0.007(4) 0.007(4) 0.010(4)
C8 0.068(6) 0.083(6) 0.082(6) -0.014(5) 0.030(5) 0.019(4)
C9 0.053(5) 0.091(6) 0.072(6) -0.004(5) 0.011(4) 0.014(4)
C10 0.062(5) 0.079(6) 0.060(5) -0.014(4) 0.013(5) 0.000(4)
N3 0.066(4) 0.075(5) 0.055(4) -0.003(3) 0.030(3) -0.010(4)
C11 0.082(6) 0.084(7) 0.076(5) -0.010(5) 0.034(5) -0.011(5)
C12 0.106(7) 0.099(8) 0.097(7) 0.001(6) 0.060(6) -0.028(6)
C13 0.136(8) 0.091(7) 0.121(7) 0.032(6) 0.062(7) -0.019(7)
C14 0.090(6) 0.084(7) 0.096(6) 0.029(5) 0.031(5) 0.016(5)
C15 0.064(5) 0.058(5) 0.050(5) 0.004(4) 0.012(4) -0.010(4)
N4 0.065(4) 0.039(4) 0.050(4) 0.007(3) 0.020(3) 0.005(3)
C16 0.054(5) 0.059(6) 0.038(4) 0.000(4) 0.007(3) 0.002(4)
C17 0.071(5) 0.048(5) 0.071(5) -0.007(4) 0.013(4) 0.006(4)
C18 0.076(6) 0.073(6) 0.074(5) -0.010(5) 0.027(4) 0.023(5)
C19 0.066(5) 0.075(6) 0.074(5) 0.013(5) 0.035(4) 0.019(5)
C20 0.074(5) 0.061(5) 0.065(5) 0.015(4) 0.037(4) 0.009(4)
N5 0.046(4) 0.054(4) 0.051(4) -0.008(4) 0.016(3) 0.000(3)
C21 0.062(5) 0.080(6) 0.065(6) -0.006(5) 0.012(4) -0.009(5)
C22 0.059(5) 0.099(7) 0.070(6) -0.016(5) 0.013(5) -0.004(5)
C23 0.061(5) 0.116(7) 0.061(5) 0.001(6) 0.008(4) 0.011(6)
C24 0.055(5) 0.084(6) 0.062(6) 0.003(5) 0.011(4) 0.005(5)
C25 0.053(5) 0.067(6) 0.050(5) -0.005(5) 0.014(4) 0.009(5)
N6 0.059(4) 0.058(4) 0.045(4) 0.000(3) 0.008(3) 0.005(3)
C26 0.060(5) 0.052(5) 0.056(5) 0.008(5) 0.029(4) 0.011(4)
C27 0.087(6) 0.073(6) 0.062(5) 0.005(5) 0.008(4) -0.009(5)
C28 0.109(7) 0.063(6) 0.083(6) 0.014(5) 0.024(5) -0.012(5)
C29 0.086(6) 0.057(6) 0.082(6) -0.010(5) 0.014(5) -0.008(5)
C30 0.088(6) 0.055(6) 0.061(5) -0.001(5) 0.017(5) -0.003(5)
B1 0.048(5) 0.080(7) 0.043(5) -0.004(5) 0.012(4) 0.000(4)
C31 0.053(5) 0.080(6) 0.057(5) 0.001(5) 0.019(4) 0.005(4)
C32 0.073(5) 0.071(6) 0.068(5) 0.013(5) 0.011(4) 0.007(4)
C33 0.071(6) 0.115(8) 0.089(6) 0.016(7) 0.008(4) 0.011(6)
C34 0.079(6) 0.094(7) 0.116(8) 0.038(6) 0.048(6) 0.032(5)
C35 0.090(6) 0.073(7) 0.104(7) 0.000(6) 0.047(5) 0.008(5)
C36 0.074(5) 0.059(5) 0.079(6) -0.006(5) 0.030(4) 0.000(5)
C37 0.043(4) 0.082(6) 0.045(4) -0.006(4) 0.000(3) -0.004(4)
C38 0.067(5) 0.094(6) 0.066(5) -0.028(5) 0.020(4) -0.002(5)
C39 0.074(6) 0.149(9) 0.081(6) -0.034(6) 0.026(5) -0.002(6)
C40 0.061(5) 0.191(10) 0.051(5) -0.020(6) 0.010(4) -0.011(6)
C41 0.079(6) 0.157(9) 0.064(6) 0.014(6) 0.009(5) -0.024(6)
C42 0.066(5) 0.105(7) 0.063(5) 0.014(5) 0.022(4) -0.016(5)
C43 0.058(5) 0.048(5) 0.066(5) -0.005(4) 0.022(4) 0.000(3)
C44 0.063(5) 0.061(5) 0.058(5) -0.006(4) 0.009(4) -0.006(4)
C45 0.075(6) 0.061(5) 0.076(5) -0.011(4) -0.002(5) -0.003(5)
C46 0.066(5) 0.064(6) 0.124(7) -0.028(5) 0.001(6) -0.002(4)
C47 0.067(6) 0.098(7) 0.100(7) -0.025(5) 0.027(5) -0.013(5)
C48 0.047(5) 0.083(6) 0.087(5) -0.002(4) 0.022(4) -0.004(4)
C49 0.073(5) 0.060(5) 0.044(4) 0.012(4) 0.018(4) 0.007(4)
C50 0.073(5) 0.072(6) 0.059(5) -0.011(4) 0.025(4) -0.002(4)
C51 0.089(6) 0.076(6) 0.065(5) 0.005(5) 0.025(4) 0.007(5)
C52 0.110(7) 0.067(6) 0.045(5) 0.002(4) 0.004(5) -0.011(5)
C53 0.080(6) 0.086(7) 0.074(5) -0.005(5) 0.016(5) -0.020(5)
C54 0.061(5) 0.076(6) 0.069(5) -0.007(5) 0.013(4) -0.006(4)
B2 0.061(6) 0.062(6) 0.054(5) 0.005(5) 0.017(4) 0.002(5)
C55 0.070(5) 0.042(5) 0.057(5) 0.008(4) 0.014(4) -0.011(4)
C56 0.064(5) 0.075(6) 0.063(5) 0.000(4) 0.008(4) -0.010(4)
C57 0.105(7) 0.063(6) 0.076(6) 0.007(4) 0.015(6) -0.013(5)
C58 0.067(6) 0.070(6) 0.110(7) 0.018(5) -0.020(5) -0.012(5)
C59 0.068(6) 0.069(6) 0.098(7) -0.001(5) 0.019(5) 0.002(4)
C60 0.061(5) 0.055(5) 0.080(5) -0.001(4) 0.012(5) 0.001(4)
C61 0.037(4) 0.060(5) 0.063(5) 0.004(4) 0.018(3) -0.001(3)
C62 0.080(5) 0.049(5) 0.065(5) -0.004(5) 0.032(4) -0.007(4)
C63 0.074(5) 0.073(6) 0.101(7) -0.006(5) 0.044(5) -0.006(5)
C64 0.051(5) 0.081(7) 0.118(8) -0.043(6) 0.018(5) -0.006(4)
C65 0.073(5) 0.086(6) 0.069(5) -0.005(6) 0.000(4) 0.021(5)
C66 0.073(5) 0.059(5) 0.064(5) -0.008(5) 0.011(4) 0.003(4)
C67 0.054(5) 0.058(5) 0.051(5) -0.003(4) 0.013(4) 0.006(4)
C68 0.074(5) 0.049(5) 0.070(5) 0.000(4) 0.002(4) -0.004(4)
C69 0.087(6) 0.063(6) 0.081(6) -0.006(5) -0.008(4) -0.001(5)
C70 0.112(6) 0.058(5) 0.065(5) 0.021(4) 0.012(5) 0.015(5)
C71 0.093(6) 0.056(6) 0.061(5) -0.002(4) 0.032(5) 0.000(4)
C72 0.058(5) 0.060(5) 0.053(4) 0.002(4) 0.019(4) -0.006(4)
C73 0.060(5) 0.050(5) 0.062(5) -0.013(4) 0.009(4) -0.010(4)
C74 0.092(6) 0.067(6) 0.110(6) -0.004(5) 0.054(5) 0.011(5)
C75 0.120(7) 0.089(7) 0.145(8) -0.010(6) 0.068(7) 0.005(6)
C76 0.116(8) 0.124(8) 0.114(8) -0.052(6) 0.072(6) -0.030(6)
C77 0.108(7) 0.118(8) 0.059(5) -0.016(5) 0.035(5) -0.038(6)
C78 0.080(5) 0.096(6) 0.052(5) -0.003(5) 0.017(4) -0.023(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.004(5) . ?
Cu1 N2 2.029(5) . ?
Cu1 N5 2.032(5) . ?
Cu1 N4 2.079(5) . ?
Cu1 N6 2.214(6) . ?
Cu1 N3 2.378(6) . ?
N1 C1 1.334(7) . ?
N1 C5 1.346(7) . ?
C1 C2 1.374(8) . ?
C2 C3 1.374(8) . ?
C3 C4 1.367(8) . ?
C4 C5 1.361(8) . ?
C5 C6 1.468(8) . ?
N2 C10 1.321(7) . ?
N2 C6 1.335(7) . ?
C6 C7 1.378(8) . ?
C7 C8 1.384(9) . ?
C8 C9 1.349(8) . ?
C9 C10 1.374(8) . ?
N3 C11 1.341(8) . ?
N3 C15 1.340(8) . ?
C11 C12 1.372(10) . ?
C12 C13 1.352(11) . ?
C13 C14 1.353(10) . ?
C14 C15 1.382(9) . ?
C15 C16 1.483(8) . ?
N4 C16 1.325(7) . ?
N4 C20 1.335(7) . ?
C16 C17 1.387(8) . ?
C17 C18 1.368(8) . ?
C18 C19 1.359(9) . ?
C19 C20 1.372(8) . ?
N5 C21 1.323(8) . ?
N5 C25 1.334(8) . ?
C21 C22 1.375(9) . ?
C22 C23 1.352(10) . ?
C23 C24 1.369(9) . ?
C24 C25 1.389(9) . ?
C25 C26 1.487(9) . ?
N6 C30 1.316(8) . ?
N6 C26 1.334(8) . ?
C26 C27 1.370(9) . ?
C27 C28 1.357(9) . ?
C28 C29 1.382(9) . ?
C29 C30 1.377(9) . ?
B1 C31 1.677(9) . ?
B1 C43 1.682(8) . ?
B1 C37 1.688(7) . ?
B1 C49 1.707(9) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
B2 C55 1.656(9) . ?
B2 C67 1.696(9) . ?
B2 C61 1.697(9) . ?
B2 C73 1.706(8) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 80.8(2) . . ?
N1 Cu1 N5 170.9(2) . . ?
N2 Cu1 N5 92.9(2) . . ?
N1 Cu1 N4 97.7(2) . . ?
N2 Cu1 N4 165.5(2) . . ?
N5 Cu1 N4 89.97(19) . . ?
N1 Cu1 N6 96.9(2) . . ?
N2 Cu1 N6 97.5(2) . . ?
N5 Cu1 N6 77.3(3) . . ?
N4 Cu1 N6 97.1(2) . . ?
N1 Cu1 N3 89.04(18) . . ?
N2 Cu1 N3 90.2(2) . . ?
N5 Cu1 N3 97.6(2) . . ?
N4 Cu1 N3 75.3(2) . . ?
N6 Cu1 N3 170.9(2) . . ?
C1 N1 C5 118.5(5) . . ?
C1 N1 Cu1 127.2(4) . . ?
C5 N1 Cu1 114.2(4) . . ?
N1 C1 C2 122.0(6) . . ?
C3 C2 C1 119.0(6) . . ?
C4 C3 C2 119.1(7) . . ?
C5 C4 C3 119.5(6) . . ?
N1 C5 C4 121.9(6) . . ?
N1 C5 C6 115.5(6) . . ?
C4 C5 C6 122.6(6) . . ?
C10 N2 C6 117.6(5) . . ?
C10 N2 Cu1 128.2(5) . . ?
C6 N2 Cu1 113.9(4) . . ?
N2 C6 C7 121.8(6) . . ?
N2 C6 C5 115.1(6) . . ?
C7 C6 C5 123.1(6) . . ?
C6 C7 C8 118.6(6) . . ?
C9 C8 C7 119.9(6) . . ?
C8 C9 C10 117.4(7) . . ?
N2 C10 C9 124.5(7) . . ?
C11 N3 C15 117.1(6) . . ?
C11 N3 Cu1 130.0(6) . . ?
C15 N3 Cu1 108.4(4) . . ?
N3 C11 C12 123.4(8) . . ?
C13 C12 C11 118.2(8) . . ?
C14 C13 C12 120.2(9) . . ?
C13 C14 C15 119.2(8) . . ?
N3 C15 C14 121.9(6) . . ?
N3 C15 C16 115.6(7) . . ?
C14 C15 C16 122.5(8) . . ?
C16 N4 C20 118.5(6) . . ?
C16 N4 Cu1 118.3(4) . . ?
C20 N4 Cu1 121.8(5) . . ?
N4 C16 C17 121.6(6) . . ?
N4 C16 C15 117.9(6) . . ?
C17 C16 C15 120.5(7) . . ?
C18 C17 C16 119.2(7) . . ?
C19 C18 C17 119.0(7) . . ?
C18 C19 C20 119.0(6) . . ?
N4 C20 C19 122.5(7) . . ?
C21 N5 C25 119.1(6) . . ?
C21 N5 Cu1 122.7(5) . . ?
C25 N5 Cu1 117.9(5) . . ?
N5 C21 C22 122.1(7) . . ?
C23 C22 C21 119.4(8) . . ?
C22 C23 C24 119.3(8) . . ?
C23 C24 C25 118.9(7) . . ?
N5 C25 C24 121.2(7) . . ?
N5 C25 C26 116.4(7) . . ?
C24 C25 C26 122.5(8) . . ?
C30 N6 C26 118.3(6) . . ?
C30 N6 Cu1 129.4(5) . . ?
C26 N6 Cu1 112.3(5) . . ?
N6 C26 C27 121.5(7) . . ?
N6 C26 C25 115.6(7) . . ?
C27 C26 C25 122.8(8) . . ?
C28 C27 C26 120.5(8) . . ?
C27 C28 C29 118.1(8) . . ?
C30 C29 C28 118.2(7) . . ?
N6 C30 C29 123.3(7) . . ?
C31 B1 C43 108.9(5) . . ?
C31 B1 C37 109.9(5) . . ?
C43 B1 C37 107.9(5) . . ?
C31 B1 C49 108.6(5) . . ?
C43 B1 C49 111.0(5) . . ?
C37 B1 C49 110.5(5) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 B1 120.3(5) . . ?
C36 C31 B1 119.6(5) . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 B1 120.8(5) . . ?
C42 C37 B1 119.2(5) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C37 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 B1 122.1(4) . . ?
C48 C43 B1 117.9(4) . . ?
C45 C44 C43 120.0 . . ?
C46 C45 C44 120.0 . . ?
C47 C46 C45 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C43 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 B1 120.2(4) . . ?
C54 C49 B1 119.7(4) . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C55 B2 C67 107.4(5) . . ?
C55 B2 C61 108.6(5) . . ?
C67 B2 C61 111.9(5) . . ?
C55 B2 C73 111.9(5) . . ?
C67 B2 C73 110.3(5) . . ?
C61 B2 C73 106.7(5) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 B2 122.0(5) . . ?
C60 C55 B2 117.5(5) . . ?
C57 C56 C55 120.0 . . ?
C56 C57 C58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 B2 117.0(5) . . ?
C66 C61 B2 123.0(5) . . ?
C63 C62 C61 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 B2 120.0(5) . . ?
C72 C67 B2 120.0(5) . . ?
C69 C68 C67 120.0 . . ?
C68 C69 C70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C71 C72 C67 120.0 . . ?
C74 C73 C78 120.0 . . ?
C74 C73 B2 120.7(5) . . ?
C78 C73 B2 119.2(5) . . ?
C75 C74 C73 120.0 . . ?
C76 C75 C74 120.0 . . ?
C75 C76 C77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C77 C78 C73 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        22.22
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.058

data_s92
_database_code_depnum_ccdc_archive 'CCDC 220329'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H64 B2 N6 Zn'
_chemical_formula_weight         1172.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.5170(3)
_cell_length_b                   14.7350(3)
_cell_length_c                   34.2050(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.2250(7)
_cell_angle_gamma                90.00
_cell_volume                     6243.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    23936
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      23.82

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2456
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9165
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'

_exptl_special_details           
;
The crystals were of poor quality and as aresult the data do
not go out to high theta.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Bruker Nonius FR591 '
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius Kappa CCD Area detector'
_diffrn_measurement_method       '\f and \w scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28440
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.1443
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         23.83
_reflns_number_total             9394
_reflns_number_gt                4366
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
DENZO (Otwinowski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_cell_refinement       
;
DENZO (Otwinowski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_data_reduction        
;
DENZO (Otwinowski and Minor, 1997), COLLECT (Hooft, 1998)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The geometry of the benzene rings were constrined to be flat with bond
angles and lengths standardized.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9394
_refine_ls_number_parameters     688
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.80952(4) 0.29452(4) 0.620380(16) 0.0554(2) Uani 1 1 d . . .
N1 N 0.8670(3) 0.4251(3) 0.64399(12) 0.0633(11) Uani 1 1 d . . .
C1 C 0.9636(4) 0.4401(4) 0.66541(16) 0.0779(17) Uani 1 1 d U . .
H1 H 1.0163 0.3934 0.6671 0.093 Uiso 1 1 calc R . .
C2 C 0.9894(5) 0.5197(5) 0.68483(18) 0.0905(19) Uani 1 1 d U . .
H2 H 1.0590 0.5283 0.6996 0.109 Uiso 1 1 calc R . .
C3 C 0.9134(6) 0.5868(5) 0.68271(19) 0.100(2) Uani 1 1 d U . .
H3 H 0.9294 0.6427 0.6961 0.120 Uiso 1 1 calc R . .
C4 C 0.8137(5) 0.5726(4) 0.66106(19) 0.0932(18) Uani 1 1 d U . .
H4 H 0.7601 0.6186 0.6594 0.112 Uiso 1 1 calc R . .
C5 C 0.7918(4) 0.4913(4) 0.64171(15) 0.0621(14) Uani 1 1 d U . .
N2 N 0.6738(3) 0.3825(3) 0.60642(11) 0.0552(11) Uani 1 1 d . . .
C6 C 0.6862(4) 0.4693(4) 0.61797(15) 0.0599(13) Uani 1 1 d U . .
C7 C 0.6056(5) 0.5330(4) 0.60786(17) 0.0814(17) Uani 1 1 d U . .
H7 H 0.6154 0.5938 0.6168 0.098 Uiso 1 1 calc R . .
C8 C 0.5125(5) 0.5078(5) 0.58507(19) 0.0907(19) Uani 1 1 d U . .
H8 H 0.4566 0.5509 0.5780 0.109 Uiso 1 1 calc R . .
C9 C 0.4998(4) 0.4203(5) 0.57238(17) 0.0792(17) Uani 1 1 d U . .
H9 H 0.4358 0.4014 0.5561 0.095 Uiso 1 1 calc R . .
C10 C 0.5823(4) 0.3602(4) 0.58373(15) 0.0669(15) Uani 1 1 d U . .
H10 H 0.5734 0.2992 0.5749 0.080 Uiso 1 1 calc R . .
N3 N 0.7949(3) 0.2466(2) 0.67762(10) 0.0509(10) Uani 1 1 d . . .
C11 C 0.7088(3) 0.2584(3) 0.69687(15) 0.0571(13) Uani 1 1 d U . .
H11 H 0.6500 0.2935 0.6844 0.068 Uiso 1 1 calc R . .
C12 C 0.7016(4) 0.2229(4) 0.73301(17) 0.0642(14) Uani 1 1 d U . .
H12 H 0.6402 0.2343 0.7457 0.077 Uiso 1 1 calc R . .
C13 C 0.7837(5) 0.1711(4) 0.75052(16) 0.0845(18) Uani 1 1 d U . .
H13 H 0.7802 0.1443 0.7756 0.101 Uiso 1 1 calc R . .
C14 C 0.8728(4) 0.1573(4) 0.73169(18) 0.0826(17) Uani 1 1 d U . .
H14 H 0.9311 0.1210 0.7438 0.099 Uiso 1 1 calc R . .
C15 C 0.8770(3) 0.1959(3) 0.69571(15) 0.0536(13) Uani 1 1 d U . .
N4 N 0.9623(3) 0.2258(3) 0.63883(12) 0.0559(11) Uani 1 1 d . . .
C16 C 0.9704(3) 0.1841(3) 0.67376(15) 0.0509(12) Uani 1 1 d U . .
C17 C 1.0609(4) 0.1347(4) 0.68854(15) 0.0720(15) Uani 1 1 d U . .
H17 H 1.0648 0.1048 0.7133 0.086 Uiso 1 1 calc R . .
C18 C 1.1451(4) 0.1293(4) 0.66707(19) 0.0802(17) Uani 1 1 d U . .
H18 H 1.2081 0.0959 0.6770 0.096 Uiso 1 1 calc R . .
C19 C 1.1383(4) 0.1717(4) 0.63174(18) 0.0715(16) Uani 1 1 d U . .
H19 H 1.1963 0.1689 0.6166 0.086 Uiso 1 1 calc R . .
C20 C 1.0459(4) 0.2187(4) 0.61832(14) 0.0681(15) Uani 1 1 d U . .
H20 H 1.0406 0.2476 0.5933 0.082 Uiso 1 1 calc R . .
N5 N 0.7302(3) 0.1745(2) 0.59439(12) 0.0508(10) Uani 1 1 d . . .
C21 C 0.6701(4) 0.1177(4) 0.61250(15) 0.0590(14) Uani 1 1 d U . .
H21 H 0.6592 0.1304 0.6389 0.071 Uiso 1 1 calc R . .
C22 C 0.6238(4) 0.0416(4) 0.59424(19) 0.0750(16) Uani 1 1 d U . .
H22 H 0.5816 0.0021 0.6078 0.090 Uiso 1 1 calc R . .
C23 C 0.6389(5) 0.0235(4) 0.5565(2) 0.0871(18) Uani 1 1 d U . .
H23 H 0.6078 -0.0290 0.5433 0.105 Uiso 1 1 calc R . .
C24 C 0.7002(5) 0.0822(5) 0.53773(17) 0.0842(17) Uani 1 1 d U . .
H24 H 0.7113 0.0710 0.5113 0.101 Uiso 1 1 calc R . .
C25 C 0.7451(4) 0.1570(4) 0.55746(17) 0.0568(13) Uani 1 1 d U . .
N6 N 0.8447(3) 0.2965(3) 0.56076(11) 0.0575(11) Uani 1 1 d . . .
C26 C 0.8131(4) 0.2226(4) 0.53950(16) 0.0591(14) Uani 1 1 d U . .
C27 C 0.8421(4) 0.2097(4) 0.50216(17) 0.0796(16) Uani 1 1 d U . .
H27 H 0.8185 0.1573 0.4872 0.096 Uiso 1 1 calc R . .
C28 C 0.9048(5) 0.2730(6) 0.4872(2) 0.096(2) Uani 1 1 d U . .
H28 H 0.9262 0.2643 0.4619 0.115 Uiso 1 1 calc R . .
C29 C 0.9367(4) 0.3487(5) 0.5087(2) 0.0863(19) Uani 1 1 d U . .
H29 H 0.9794 0.3939 0.4986 0.104 Uiso 1 1 calc R . .
C30 C 0.9056(4) 0.3579(4) 0.54527(18) 0.0732(16) Uani 1 1 d U . .
H30 H 0.9283 0.4103 0.5604 0.088 Uiso 1 1 calc R . .
B1 B 1.2450(4) 0.2236(5) 0.47636(17) 0.0647(18) Uani 1 1 d . . .
C31 C 1.2417(2) 0.3207(3) 0.50110(12) 0.0638(14) Uani 1 1 d GU . .
C32 C 1.2708(3) 0.4003(3) 0.48346(9) 0.0833(17) Uani 1 1 d GU . .
H32 H 1.2934 0.3982 0.4581 0.100 Uiso 1 1 calc R . .
C33 C 1.2668(3) 0.4828(3) 0.50291(15) 0.0921(19) Uani 1 1 d GU . .
H33 H 1.2867 0.5371 0.4909 0.111 Uiso 1 1 calc R . .
C34 C 1.2338(3) 0.4857(3) 0.53999(15) 0.0853(18) Uani 1 1 d GU . .
H34 H 1.2311 0.5421 0.5533 0.102 Uiso 1 1 calc R . .
C35 C 1.2047(3) 0.4062(4) 0.55763(9) 0.0810(17) Uani 1 1 d GU . .
H35 H 1.1821 0.4083 0.5830 0.097 Uiso 1 1 calc R . .
C36 C 1.2087(2) 0.3237(3) 0.53818(12) 0.0648(14) Uani 1 1 d GU . .
H36 H 1.1888 0.2694 0.5502 0.078 Uiso 1 1 calc R . .
C37 C 1.2394(3) 0.1372(2) 0.50798(9) 0.0572(13) Uani 1 1 d GU . .
C38 C 1.1385(2) 0.1063(3) 0.51452(10) 0.0709(15) Uani 1 1 d GU . .
H38 H 1.0750 0.1316 0.5001 0.085 Uiso 1 1 calc R . .
C39 C 1.1307(3) 0.0383(3) 0.54213(12) 0.0785(16) Uani 1 1 d GU . .
H39 H 1.0618 0.0171 0.5466 0.094 Uiso 1 1 calc R . .
C40 C 1.2237(4) 0.0012(2) 0.56319(9) 0.0763(16) Uani 1 1 d GU . .
H40 H 1.2183 -0.0453 0.5821 0.092 Uiso 1 1 calc R . .
C41 C 1.3245(3) 0.0322(3) 0.55665(10) 0.0759(16) Uani 1 1 d GU . .
H41 H 1.3881 0.0068 0.5710 0.091 Uiso 1 1 calc R . .
C42 C 1.3324(2) 0.1002(3) 0.52904(11) 0.0638(14) Uani 1 1 d GU . .
H42 H 1.4013 0.1213 0.5246 0.077 Uiso 1 1 calc R . .
C43 C 1.3592(3) 0.2240(2) 0.45560(11) 0.0639(14) Uani 1 1 d GU . .
C44 C 1.4549(3) 0.2480(2) 0.47912(9) 0.0800(17) Uani 1 1 d GU . .
H44 H 1.4546 0.2636 0.5061 0.096 Uiso 1 1 calc R . .
C45 C 1.5511(3) 0.2491(3) 0.46325(15) 0.101(2) Uani 1 1 d GU . .
H45 H 1.6165 0.2655 0.4793 0.121 Uiso 1 1 calc R . .
C46 C 1.5516(3) 0.2263(3) 0.42385(16) 0.117(3) Uani 1 1 d GU . .
H46 H 1.6174 0.2271 0.4130 0.141 Uiso 1 1 calc R . .
C47 C 1.4559(4) 0.2023(3) 0.40032(10) 0.105(2) Uani 1 1 d GU . .
H47 H 1.4562 0.1867 0.3734 0.125 Uiso 1 1 calc R . .
C48 C 1.3597(3) 0.2011(2) 0.41619(11) 0.0775(16) Uani 1 1 d GU . .
H48 H 1.2943 0.1848 0.4001 0.093 Uiso 1 1 calc R . .
C49 C 1.1399(2) 0.2157(4) 0.43914(9) 0.0742(16) Uani 1 1 d GU . .
C50 C 1.0893(3) 0.2936(3) 0.42273(13) 0.093(2) Uani 1 1 d GU . .
H50 H 1.1128 0.3516 0.4325 0.112 Uiso 1 1 calc R . .
C51 C 1.0041(3) 0.2865(4) 0.39197(13) 0.117(3) Uani 1 1 d GU . .
H51 H 0.9695 0.3397 0.3808 0.140 Uiso 1 1 calc R . .
C52 C 0.9697(3) 0.2016(5) 0.37762(10) 0.124(3) Uani 1 1 d GU . .
H52 H 0.9115 0.1968 0.3566 0.149 Uiso 1 1 calc R . .
C53 C 1.0203(4) 0.1237(3) 0.39404(14) 0.118(2) Uani 1 1 d GU . .
H53 H 0.9967 0.0657 0.3842 0.142 Uiso 1 1 calc R . .
C54 C 1.1054(4) 0.1308(3) 0.42479(14) 0.0924(19) Uani 1 1 d GU . .
H54 H 1.1400 0.0775 0.4360 0.111 Uiso 1 1 calc R . .
B2 B 0.4007(4) 0.4053(4) 0.72359(16) 0.0549(15) Uani 1 1 d . . .
C55 C 0.3007(2) 0.3960(3) 0.75154(10) 0.0615(13) Uani 1 1 d GU . .
C56 C 0.2152(3) 0.3372(2) 0.73999(9) 0.0746(16) Uani 1 1 d GU . .
H56 H 0.2160 0.2993 0.7176 0.090 Uiso 1 1 calc R . .
C57 C 0.1286(3) 0.3337(3) 0.76125(13) 0.099(2) Uani 1 1 d GU . .
H57 H 0.0702 0.2935 0.7533 0.119 Uiso 1 1 calc R . .
C58 C 0.1275(3) 0.3892(3) 0.79407(12) 0.113(2) Uani 1 1 d GU . .
H58 H 0.0683 0.3868 0.8086 0.135 Uiso 1 1 calc R . .
C59 C 0.2130(4) 0.4480(3) 0.80563(10) 0.108(2) Uani 1 1 d GU . .
H59 H 0.2122 0.4859 0.8281 0.130 Uiso 1 1 calc R . .
C60 C 0.2996(3) 0.4515(2) 0.78437(12) 0.0842(17) Uani 1 1 d GU . .
H60 H 0.3580 0.4917 0.7923 0.101 Uiso 1 1 calc R . .
C61 C 0.3657(3) 0.4946(2) 0.69441(9) 0.0546(13) Uani 1 1 d GU . .
C62 C 0.2719(3) 0.4864(2) 0.66744(11) 0.0662(14) Uani 1 1 d GU . .
H62 H 0.2327 0.4310 0.6655 0.079 Uiso 1 1 calc R . .
C63 C 0.2357(2) 0.5592(3) 0.64329(9) 0.0733(15) Uani 1 1 d GU . .
H63 H 0.1717 0.5536 0.6249 0.088 Uiso 1 1 calc R . .
C64 C 0.2932(3) 0.6402(2) 0.64610(10) 0.0800(17) Uani 1 1 d GU . .
H64 H 0.2684 0.6900 0.6296 0.096 Uiso 1 1 calc R . .
C65 C 0.3869(3) 0.6485(2) 0.67307(12) 0.0758(16) Uani 1 1 d GU . .
H65 H 0.4262 0.7038 0.6750 0.091 Uiso 1 1 calc R . .
C66 C 0.4231(2) 0.5756(3) 0.69723(9) 0.0627(14) Uani 1 1 d GU . .
H66 H 0.4872 0.5813 0.7157 0.075 Uiso 1 1 calc R . .
C67 C 0.5235(2) 0.4162(2) 0.75048(12) 0.0609(14) Uani 1 1 d GU . .
C68 C 0.6079(4) 0.4455(2) 0.73130(9) 0.0698(15) Uani 1 1 d GU . .
H68 H 0.5943 0.4628 0.7043 0.084 Uiso 1 1 calc R . .
C69 C 0.7122(3) 0.4495(2) 0.75163(15) 0.0931(19) Uani 1 1 d GU . .
H69 H 0.7699 0.4696 0.7385 0.112 Uiso 1 1 calc R . .
C70 C 0.7321(3) 0.4242(3) 0.79115(15) 0.105(2) Uani 1 1 d GU . .
H70 H 0.8034 0.4269 0.8050 0.126 Uiso 1 1 calc R . .
C71 C 0.6477(4) 0.3948(2) 0.81033(10) 0.097(2) Uani 1 1 d GU . .
H71 H 0.6613 0.3775 0.8373 0.117 Uiso 1 1 calc R . .
C72 C 0.5434(3) 0.3908(2) 0.79000(12) 0.0771(16) Uani 1 1 d GU . .
H72 H 0.4857 0.3708 0.8031 0.093 Uiso 1 1 calc R . .
C73 C 0.4092(2) 0.30946(19) 0.69757(11) 0.0497(12) Uani 1 1 d GU . .
C74 C 0.4195(2) 0.2280(3) 0.71829(8) 0.0569(13) Uani 1 1 d GU . .
H74 H 0.4197 0.2278 0.7461 0.068 Uiso 1 1 calc R . .
C75 C 0.4294(2) 0.14695(19) 0.69837(12) 0.0629(14) Uani 1 1 d GU . .
H75 H 0.4364 0.0913 0.7125 0.075 Uiso 1 1 calc R . .
C76 C 0.4291(2) 0.1473(2) 0.65772(13) 0.0642(14) Uani 1 1 d GU . .
H76 H 0.4359 0.0918 0.6441 0.077 Uiso 1 1 calc R . .
C77 C 0.4189(2) 0.2287(3) 0.63699(8) 0.0660(15) Uani 1 1 d GU . .
H77 H 0.4187 0.2289 0.6092 0.079 Uiso 1 1 calc R . .
C78 C 0.4089(2) 0.3098(2) 0.65691(11) 0.0543(13) Uani 1 1 d GU . .
H78 H 0.4019 0.3654 0.6427 0.065 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0480(3) 0.0580(4) 0.0602(4) 0.0034(3) 0.0077(2) 0.0057(3)
N1 0.059(3) 0.055(3) 0.076(3) -0.001(2) 0.011(2) -0.002(2)
C1 0.067(4) 0.079(5) 0.086(4) -0.014(4) 0.007(3) -0.016(3)
C2 0.081(4) 0.091(5) 0.099(5) -0.021(4) 0.011(3) -0.020(4)
C3 0.114(5) 0.076(5) 0.114(5) -0.035(4) 0.027(4) -0.026(4)
C4 0.096(5) 0.069(5) 0.116(5) -0.016(4) 0.019(4) -0.005(4)
C5 0.071(4) 0.052(4) 0.066(4) -0.001(3) 0.016(3) -0.008(3)
N2 0.050(3) 0.051(3) 0.065(3) 0.006(2) 0.010(2) 0.006(2)
C6 0.062(3) 0.054(4) 0.067(4) 0.009(3) 0.020(3) 0.006(3)
C7 0.082(4) 0.054(4) 0.110(5) 0.009(3) 0.019(4) 0.017(3)
C8 0.070(4) 0.075(5) 0.125(5) 0.022(4) 0.006(4) 0.024(3)
C9 0.051(3) 0.076(5) 0.108(5) 0.013(4) 0.004(3) 0.011(3)
C10 0.052(3) 0.061(4) 0.087(4) 0.006(3) 0.007(3) 0.008(3)
N3 0.041(2) 0.055(3) 0.058(3) -0.003(2) 0.009(2) 0.0033(19)
C11 0.050(3) 0.060(4) 0.062(4) -0.001(3) 0.011(3) 0.008(2)
C12 0.056(3) 0.069(4) 0.071(4) -0.003(3) 0.021(3) 0.000(3)
C13 0.078(4) 0.105(5) 0.075(4) 0.033(4) 0.027(3) 0.006(3)
C14 0.058(3) 0.105(5) 0.086(5) 0.040(4) 0.017(3) 0.014(3)
C15 0.047(3) 0.053(3) 0.061(4) 0.007(3) 0.007(3) 0.001(2)
N4 0.042(2) 0.071(3) 0.056(3) 0.007(2) 0.0103(19) 0.0064(19)
C16 0.043(3) 0.050(3) 0.058(4) -0.001(3) 0.004(2) 0.000(2)
C17 0.057(3) 0.085(4) 0.075(4) 0.020(3) 0.012(3) 0.019(3)
C18 0.058(3) 0.088(5) 0.094(5) 0.017(4) 0.011(3) 0.023(3)
C19 0.048(3) 0.084(4) 0.086(4) -0.003(4) 0.020(3) 0.015(3)
C20 0.053(3) 0.090(4) 0.063(4) 0.008(3) 0.015(3) 0.013(3)
N5 0.049(2) 0.050(3) 0.054(3) 0.002(2) 0.011(2) 0.0078(19)
C21 0.059(3) 0.057(4) 0.062(4) 0.000(3) 0.012(3) 0.001(3)
C22 0.074(4) 0.071(5) 0.083(5) -0.006(4) 0.020(3) -0.002(3)
C23 0.100(4) 0.068(5) 0.095(5) -0.027(4) 0.019(4) -0.006(3)
C24 0.106(4) 0.079(5) 0.071(4) -0.014(4) 0.024(3) 0.000(4)
C25 0.055(3) 0.063(4) 0.054(4) -0.003(3) 0.011(3) 0.016(3)
N6 0.053(2) 0.064(3) 0.055(3) 0.010(3) 0.007(2) 0.009(2)
C26 0.049(3) 0.075(4) 0.054(4) 0.012(3) 0.011(3) 0.022(3)
C27 0.072(4) 0.098(5) 0.072(4) 0.000(4) 0.024(3) 0.022(3)
C28 0.079(4) 0.126(6) 0.089(5) 0.021(5) 0.036(4) 0.027(4)
C29 0.062(4) 0.109(6) 0.094(5) 0.047(5) 0.031(3) 0.018(4)
C30 0.062(3) 0.075(4) 0.083(5) 0.025(4) 0.010(3) 0.004(3)
B1 0.046(3) 0.094(6) 0.055(4) 0.004(4) 0.008(3) 0.016(3)
C31 0.060(3) 0.069(4) 0.064(4) 0.016(3) 0.012(2) 0.024(3)
C32 0.102(4) 0.071(4) 0.081(4) 0.019(4) 0.025(3) 0.031(4)
C33 0.098(4) 0.084(5) 0.096(5) 0.029(4) 0.023(4) 0.031(4)
C34 0.078(4) 0.074(5) 0.099(5) -0.014(4) -0.002(3) 0.032(3)
C35 0.073(3) 0.084(5) 0.088(5) -0.004(4) 0.020(3) 0.010(3)
C36 0.059(3) 0.078(5) 0.059(4) 0.005(3) 0.015(3) 0.009(3)
C37 0.060(3) 0.063(4) 0.049(3) -0.012(3) 0.012(3) 0.008(3)
C38 0.067(4) 0.086(4) 0.062(4) 0.010(3) 0.017(3) 0.004(3)
C39 0.072(4) 0.089(5) 0.076(4) -0.003(4) 0.016(3) 0.000(3)
C40 0.111(4) 0.060(4) 0.057(4) -0.001(3) 0.011(3) -0.002(4)
C41 0.081(4) 0.078(4) 0.066(4) -0.009(3) -0.003(3) 0.008(3)
C42 0.060(3) 0.067(4) 0.062(4) -0.002(3) -0.001(3) 0.008(3)
C43 0.068(3) 0.058(4) 0.067(4) 0.009(3) 0.016(3) 0.020(3)
C44 0.057(3) 0.091(4) 0.094(4) 0.014(3) 0.020(3) 0.013(3)
C45 0.070(4) 0.091(5) 0.145(6) 0.038(5) 0.025(4) 0.012(3)
C46 0.098(5) 0.096(5) 0.177(7) 0.047(5) 0.084(5) 0.020(4)
C47 0.127(5) 0.090(5) 0.113(5) 0.012(4) 0.072(5) 0.013(4)
C48 0.086(4) 0.075(4) 0.079(4) 0.007(4) 0.038(3) 0.008(3)
C49 0.063(3) 0.107(5) 0.059(4) 0.020(4) 0.029(3) 0.023(4)
C50 0.069(4) 0.148(6) 0.063(4) 0.035(4) 0.014(3) 0.035(4)
C51 0.091(5) 0.180(8) 0.082(5) 0.052(5) 0.024(4) 0.038(5)
C52 0.080(4) 0.227(9) 0.065(5) 0.023(6) 0.010(3) 0.014(6)
C53 0.103(5) 0.173(8) 0.078(5) -0.006(5) 0.015(4) -0.019(5)
C54 0.076(4) 0.124(6) 0.073(5) 0.002(4) -0.001(3) -0.003(4)
B2 0.072(4) 0.044(4) 0.049(4) -0.002(3) 0.012(3) -0.003(3)
C55 0.082(4) 0.048(3) 0.056(4) 0.006(3) 0.016(3) -0.001(3)
C56 0.076(4) 0.074(4) 0.079(4) -0.015(3) 0.028(3) -0.014(3)
C57 0.105(5) 0.099(5) 0.102(5) -0.009(4) 0.046(4) -0.023(4)
C58 0.124(5) 0.118(6) 0.112(6) 0.001(5) 0.072(4) -0.006(5)
C59 0.138(5) 0.100(5) 0.098(5) -0.031(4) 0.054(4) -0.023(4)
C60 0.108(4) 0.081(4) 0.071(4) -0.023(4) 0.040(3) -0.020(3)
C61 0.065(3) 0.048(4) 0.056(3) -0.003(3) 0.024(3) 0.007(3)
C62 0.063(3) 0.058(4) 0.078(4) 0.008(3) 0.014(3) 0.008(3)
C63 0.076(3) 0.070(4) 0.076(4) 0.001(4) 0.019(3) 0.017(3)
C64 0.100(4) 0.067(5) 0.077(4) 0.022(3) 0.029(3) 0.027(4)
C65 0.097(4) 0.044(4) 0.092(5) 0.003(3) 0.032(3) 0.001(3)
C66 0.073(3) 0.039(3) 0.078(4) 0.001(3) 0.018(3) -0.004(3)
C67 0.081(4) 0.028(3) 0.073(4) -0.009(3) 0.011(3) -0.004(3)
C68 0.064(3) 0.057(4) 0.088(4) -0.001(3) 0.008(3) 0.001(3)
C69 0.083(5) 0.060(4) 0.133(6) -0.008(4) 0.006(4) -0.001(3)
C70 0.096(5) 0.053(4) 0.149(7) -0.011(4) -0.038(5) -0.004(3)
C71 0.124(5) 0.058(4) 0.098(5) 0.009(4) -0.024(5) -0.015(4)
C72 0.097(4) 0.052(4) 0.076(5) 0.006(3) -0.007(3) -0.010(3)
C73 0.042(3) 0.049(4) 0.057(4) 0.005(3) 0.006(2) -0.002(2)
C74 0.074(3) 0.040(3) 0.057(3) 0.001(3) 0.010(2) 0.005(2)
C75 0.059(3) 0.053(4) 0.076(4) 0.003(3) 0.008(3) 0.002(2)
C76 0.055(3) 0.054(4) 0.086(5) -0.022(3) 0.016(3) -0.001(3)
C77 0.063(3) 0.069(4) 0.070(4) -0.011(4) 0.023(2) -0.001(3)
C78 0.058(3) 0.050(4) 0.056(4) -0.002(3) 0.014(2) 0.003(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 2.114(4) . ?
Zn1 N2 2.136(4) . ?
Zn1 N6 2.147(4) . ?
Zn1 N5 2.157(4) . ?
Zn1 N1 2.169(4) . ?
Zn1 N4 2.176(3) . ?
N1 C1 1.340(6) . ?
N1 C5 1.350(6) . ?
C1 C2 1.363(7) . ?
C2 C3 1.367(8) . ?
C3 C4 1.373(7) . ?
C4 C5 1.377(7) . ?
C5 C6 1.484(7) . ?
N2 C10 1.329(5) . ?
N2 C6 1.342(6) . ?
C6 C7 1.384(6) . ?
C7 C8 1.358(7) . ?
C8 C9 1.363(7) . ?
C9 C10 1.373(6) . ?
N3 C15 1.347(5) . ?
N3 C11 1.352(5) . ?
C11 C12 1.357(6) . ?
C12 C13 1.350(6) . ?
C13 C14 1.380(7) . ?
C14 C15 1.364(6) . ?
C15 C16 1.488(6) . ?
N4 C16 1.334(5) . ?
N4 C20 1.345(5) . ?
C16 C17 1.380(6) . ?
C17 C18 1.370(6) . ?
C18 C19 1.352(6) . ?
C19 C20 1.371(6) . ?
N5 C25 1.328(5) . ?
N5 C21 1.335(5) . ?
C21 C22 1.371(6) . ?
C22 C23 1.358(7) . ?
C23 C24 1.375(7) . ?
C24 C25 1.370(7) . ?
C25 C26 1.478(7) . ?
N6 C26 1.338(6) . ?
N6 C30 1.340(6) . ?
C26 C27 1.390(6) . ?
C27 C28 1.365(8) . ?
C28 C29 1.365(8) . ?
C29 C30 1.368(7) . ?
B1 C31 1.667(7) . ?
B1 C37 1.678(7) . ?
B1 C43 1.685(6) . ?
B1 C49 1.698(6) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
B2 C61 1.672(6) . ?
B2 C73 1.681(6) . ?
B2 C67 1.682(6) . ?
B2 C55 1.686(6) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N2 103.80(14) . . ?
N3 Zn1 N6 160.19(16) . . ?
N2 Zn1 N6 92.53(13) . . ?
N3 Zn1 N5 90.69(15) . . ?
N2 Zn1 N5 95.80(15) . . ?
N6 Zn1 N5 76.37(18) . . ?
N3 Zn1 N1 91.12(14) . . ?
N2 Zn1 N1 75.86(17) . . ?
N6 Zn1 N1 103.86(18) . . ?
N5 Zn1 N1 171.66(15) . . ?
N3 Zn1 N4 76.38(15) . . ?
N2 Zn1 N4 170.10(16) . . ?
N6 Zn1 N4 89.46(14) . . ?
N5 Zn1 N4 94.09(13) . . ?
N1 Zn1 N4 94.25(16) . . ?
C1 N1 C5 118.7(5) . . ?
C1 N1 Zn1 125.1(4) . . ?
C5 N1 Zn1 115.3(3) . . ?
N1 C1 C2 122.8(5) . . ?
C1 C2 C3 118.8(6) . . ?
C2 C3 C4 119.4(6) . . ?
C3 C4 C5 119.7(6) . . ?
N1 C5 C4 120.8(5) . . ?
N1 C5 C6 115.6(5) . . ?
C4 C5 C6 123.6(6) . . ?
C10 N2 C6 117.4(4) . . ?
C10 N2 Zn1 124.9(4) . . ?
C6 N2 Zn1 117.3(3) . . ?
N2 C6 C7 121.5(5) . . ?
N2 C6 C5 115.2(5) . . ?
C7 C6 C5 123.3(6) . . ?
C8 C7 C6 119.6(6) . . ?
C7 C8 C9 119.5(5) . . ?
C8 C9 C10 118.1(5) . . ?
N2 C10 C9 123.8(5) . . ?
C15 N3 C11 117.1(4) . . ?
C15 N3 Zn1 116.7(3) . . ?
C11 N3 Zn1 126.1(3) . . ?
N3 C11 C12 123.7(4) . . ?
C13 C12 C11 118.5(5) . . ?
C12 C13 C14 119.4(5) . . ?
C15 C14 C13 119.9(5) . . ?
N3 C15 C14 121.4(4) . . ?
N3 C15 C16 115.8(4) . . ?
C14 C15 C16 122.8(5) . . ?
C16 N4 C20 117.8(4) . . ?
C16 N4 Zn1 115.2(3) . . ?
C20 N4 Zn1 127.0(3) . . ?
N4 C16 C17 121.6(4) . . ?
N4 C16 C15 115.7(4) . . ?
C17 C16 C15 122.7(5) . . ?
C18 C17 C16 119.2(5) . . ?
C19 C18 C17 119.9(5) . . ?
C18 C19 C20 118.3(5) . . ?
N4 C20 C19 123.2(5) . . ?
C25 N5 C21 119.0(4) . . ?
C25 N5 Zn1 115.6(4) . . ?
C21 N5 Zn1 125.4(4) . . ?
N5 C21 C22 122.1(5) . . ?
C23 C22 C21 119.1(5) . . ?
C22 C23 C24 118.9(6) . . ?
C25 C24 C23 119.5(5) . . ?
N5 C25 C24 121.4(5) . . ?
N5 C25 C26 115.8(5) . . ?
C24 C25 C26 122.8(6) . . ?
C26 N6 C30 118.4(5) . . ?
C26 N6 Zn1 114.9(3) . . ?
C30 N6 Zn1 126.2(4) . . ?
N6 C26 C27 121.0(5) . . ?
N6 C26 C25 116.7(5) . . ?
C27 C26 C25 122.3(6) . . ?
C28 C27 C26 119.4(6) . . ?
C29 C28 C27 119.7(6) . . ?
C28 C29 C30 118.3(6) . . ?
N6 C30 C29 123.1(6) . . ?
C31 B1 C37 108.5(4) . . ?
C31 B1 C43 107.1(4) . . ?
C37 B1 C43 113.0(4) . . ?
C31 B1 C49 111.5(4) . . ?
C37 B1 C49 109.4(4) . . ?
C43 B1 C49 107.3(4) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 B1 118.5(4) . . ?
C36 C31 B1 121.5(4) . . ?
C33 C32 C31 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 B1 118.4(3) . . ?
C42 C37 B1 121.5(3) . . ?
C37 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C41 C40 C39 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C37 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 B1 118.0(3) . . ?
C48 C43 B1 122.0(3) . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C47 C46 C45 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C43 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 B1 120.4(4) . . ?
C54 C49 B1 119.6(4) . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C61 B2 C73 112.1(3) . . ?
C61 B2 C67 113.1(4) . . ?
C73 B2 C67 104.3(3) . . ?
C61 B2 C55 104.4(3) . . ?
C73 B2 C55 109.9(4) . . ?
C67 B2 C55 113.1(4) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 B2 119.5(3) . . ?
C60 C55 B2 120.3(3) . . ?
C55 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C57 C58 C59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 B2 116.9(3) . . ?
C66 C61 B2 123.1(3) . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 B2 117.9(3) . . ?
C72 C67 B2 121.9(3) . . ?
C67 C68 C69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C69 C70 C71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C71 C72 C67 120.0 . . ?
C74 C73 C78 120.0 . . ?
C74 C73 B2 117.6(3) . . ?
C78 C73 B2 122.4(3) . . ?
C73 C74 C75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C75 C76 C77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C77 C78 C73 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        23.83
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.049