# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       R.E.MULVEY@STRATH.AC.UK
_publ_contact_author_name        R.E.Mulvey
_publ_author_name                R.E.Mulvey

data_srjp1102
_database_code_depnum_ccdc_archive 'CCDC 883567'
#TrackingRef '- combined.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H48 N4 Zn'
_chemical_formula_sum            'C20 H48 N4 Zn'
_chemical_formula_weight         409.99

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9150(3)
_cell_length_b                   11.3744(5)
_cell_length_c                   13.6985(6)
_cell_angle_alpha                66.433(4)
_cell_angle_beta                 77.519(3)
_cell_angle_gamma                72.686(4)
_cell_volume                     1208.01(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    21800
_cell_measurement_theta_min      3.0057
_cell_measurement_theta_max      30.1769

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_min  0.74635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36079
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         30.24
_reflns_number_total             6738
_reflns_number_gt                6194
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.3049P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     patterson
_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         6738
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0610
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.004
_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 1.255520(13) 0.324840(11) 1.280219(9) 0.01409(4) Uani 1 1 d . . .
C1 C 1.14047(13) 0.23189(11) 1.42646(9) 0.0184(2) Uani 1 1 d . . .
C2 C 1.23441(15) 0.11832(13) 1.51361(9) 0.0270(3) Uani 1 1 d . . .
H2A H 1.1617 0.0852 1.5773 0.041 Uiso 1 1 calc R . .
H2B H 1.3109 0.1502 1.5324 0.041 Uiso 1 1 calc R . .
H2C H 1.2907 0.0470 1.4869 0.041 Uiso 1 1 calc R . .
C3 C 1.01374(14) 0.17892(13) 1.40824(10) 0.0262(2) Uani 1 1 d . . .
H3A H 0.9454 0.1496 1.4753 0.039 Uiso 1 1 calc R . .
H3B H 1.0648 0.1043 1.3845 0.039 Uiso 1 1 calc R . .
H3C H 0.9500 0.2489 1.3533 0.039 Uiso 1 1 calc R . .
C4 C 1.05381(16) 0.33949(13) 1.47352(11) 0.0304(3) Uani 1 1 d . . .
H4A H 0.9920 0.3010 1.5416 0.046 Uiso 1 1 calc R . .
H4B H 0.9829 0.4097 1.4232 0.046 Uiso 1 1 calc R . .
H4C H 1.1313 0.3764 1.4858 0.046 Uiso 1 1 calc R . .
C5 C 1.14744(13) 0.50183(11) 1.17038(9) 0.0187(2) Uani 1 1 d . . .
C6 C 1.12584(16) 0.61305(12) 1.21216(12) 0.0291(3) Uani 1 1 d . . .
H6A H 1.0576 0.6936 1.1679 0.044 Uiso 1 1 calc R . .
H6B H 1.2291 0.6294 1.2087 0.044 Uiso 1 1 calc R . .
H6C H 1.0770 0.5872 1.2866 0.044 Uiso 1 1 calc R . .
C7 C 1.22352(16) 0.54750(14) 1.05424(10) 0.0338(3) Uani 1 1 d . . .
H7A H 1.1628 0.6353 1.0141 0.051 Uiso 1 1 calc R . .
H7B H 1.2242 0.4851 1.0213 0.051 Uiso 1 1 calc R . .
H7C H 1.3323 0.5514 1.0529 0.051 Uiso 1 1 calc R . .
C8 C 0.98106(14) 0.49220(12) 1.16706(11) 0.0253(2) Uani 1 1 d . . .
H8A H 0.9224 0.5777 1.1216 0.038 Uiso 1 1 calc R . .
H8B H 0.9258 0.4681 1.2398 0.038 Uiso 1 1 calc R . .
H8C H 0.9885 0.4247 1.1377 0.038 Uiso 1 1 calc R . .
N1 N 1.50643(11) 0.33014(10) 1.29093(8) 0.0215(2) Uani 1 1 d . . .
N2 N 1.18031(12) 0.03066(10) 1.13926(8) 0.0220(2) Uani 1 1 d . . .
N3 N 1.52733(12) -0.20195(10) 1.33034(9) 0.0243(2) Uani 1 1 d . . .
N4 N 1.40480(11) 0.17377(9) 1.19806(8) 0.01909(19) Uani 1 1 d . . .
C10 C 1.52833(18) 0.3111(2) 1.40008(12) 0.0499(5) Uani 1 1 d . . .
H10A H 1.6358 0.3161 1.4011 0.075 Uiso 1 1 calc R . .
H10B H 1.5121 0.2243 1.4494 0.075 Uiso 1 1 calc R . .
H10C H 1.4517 0.3801 1.4225 0.075 Uiso 1 1 calc R . .
C11 C 1.54479(15) 0.45592(13) 1.21776(12) 0.0299(3) Uani 1 1 d . . .
H11A H 1.6540 0.4533 1.2224 0.045 Uiso 1 1 calc R . .
H11B H 1.4728 0.5284 1.2380 0.045 Uiso 1 1 calc R . .
H11C H 1.5332 0.4698 1.1442 0.045 Uiso 1 1 calc R . .
C12 C 1.61453(14) 0.22197(12) 1.25867(12) 0.0294(3) Uani 1 1 d . . .
H12A H 1.6207 0.1377 1.3206 0.035 Uiso 1 1 calc R . .
H12B H 1.7219 0.2387 1.2367 0.035 Uiso 1 1 calc R . .
C13 C 1.55852(15) 0.21064(13) 1.16729(11) 0.0297(3) Uani 1 1 d . . .
H13A H 1.5485 0.2962 1.1065 0.036 Uiso 1 1 calc R . .
H13B H 1.6383 0.1433 1.1430 0.036 Uiso 1 1 calc R . .
C14 C 1.22633(18) -0.00105(15) 1.04255(12) 0.0355(3) Uani 1 1 d . . .
H14A H 1.3322 0.0132 1.0117 0.053 Uiso 1 1 calc R . .
H14B H 1.1507 0.0559 0.9905 0.053 Uiso 1 1 calc R . .
H14C H 1.2271 -0.0936 1.0602 0.053 Uiso 1 1 calc R . .
C15 C 1.02530(16) 0.00502(16) 1.18665(13) 0.0375(3) Uani 1 1 d . . .
H15A H 1.0289 -0.0877 1.2023 0.056 Uiso 1 1 calc R . .
H15B H 0.9473 0.0620 1.1363 0.056 Uiso 1 1 calc R . .
H15C H 0.9953 0.0235 1.2532 0.056 Uiso 1 1 calc R . .
C16 C 1.17922(15) 0.16773(12) 1.11742(10) 0.0248(2) Uani 1 1 d . . .
H16A H 1.1182 0.1927 1.1786 0.030 Uiso 1 1 calc R . .
H16B H 1.1239 0.2253 1.0532 0.030 Uiso 1 1 calc R . .
C17 C 1.34270(16) 0.19335(12) 1.09900(9) 0.0254(2) Uani 1 1 d . . .
H17A H 1.4172 0.1339 1.0642 0.030 Uiso 1 1 calc R . .
H17B H 1.3391 0.2852 1.0489 0.030 Uiso 1 1 calc R . .
C18 C 1.66623(18) -0.30114(14) 1.31170(13) 0.0392(3) Uani 1 1 d . . .
H18A H 1.6636 -0.3869 1.3689 0.059 Uiso 1 1 calc R . .
H18B H 1.7622 -0.2756 1.3112 0.059 Uiso 1 1 calc R . .
H18C H 1.6661 -0.3075 1.2425 0.059 Uiso 1 1 calc R . .
C19 C 1.38480(17) -0.24273(13) 1.33629(12) 0.0331(3) Uani 1 1 d . . .
H19A H 1.2920 -0.1786 1.3529 0.050 Uiso 1 1 calc R . .
H19B H 1.3876 -0.3299 1.3926 0.050 Uiso 1 1 calc R . .
H19C H 1.3787 -0.2472 1.2673 0.050 Uiso 1 1 calc R . .
C20 C 1.53158(14) -0.07361(11) 1.24594(10) 0.0225(2) Uani 1 1 d . . .
H20A H 1.5045 -0.0721 1.1790 0.027 Uiso 1 1 calc R . .
H20B H 1.6398 -0.0597 1.2321 0.027 Uiso 1 1 calc R . .
C21 C 1.41497(13) 0.03778(11) 1.27795(9) 0.0177(2) Uani 1 1 d . . .
H21A H 1.3084 0.0199 1.2944 0.021 Uiso 1 1 calc R . .
H21B H 1.4442 0.0346 1.3448 0.021 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 0.01217(6) 0.01390(6) 0.01498(6) -0.00382(5) -0.00105(4) -0.00360(4)
C1 0.0190(5) 0.0177(5) 0.0169(5) -0.0061(4) 0.0017(4) -0.0050(4)
C2 0.0294(6) 0.0283(6) 0.0166(5) -0.0033(5) 0.0002(5) -0.0057(5)
C3 0.0234(6) 0.0270(6) 0.0260(6) -0.0057(5) 0.0033(5) -0.0126(5)
C4 0.0362(7) 0.0266(6) 0.0267(6) -0.0137(5) 0.0067(5) -0.0064(5)
C5 0.0173(5) 0.0162(5) 0.0199(5) -0.0035(4) -0.0031(4) -0.0035(4)
C6 0.0299(6) 0.0182(6) 0.0406(7) -0.0098(5) -0.0112(5) -0.0035(5)
C7 0.0298(6) 0.0309(7) 0.0232(6) 0.0040(5) -0.0027(5) -0.0018(5)
C8 0.0207(5) 0.0200(6) 0.0328(6) -0.0056(5) -0.0111(5) -0.0011(4)
N1 0.0161(4) 0.0288(5) 0.0226(5) -0.0111(4) -0.0022(4) -0.0070(4)
N2 0.0210(5) 0.0243(5) 0.0234(5) -0.0131(4) -0.0015(4) -0.0038(4)
N3 0.0254(5) 0.0191(5) 0.0293(5) -0.0120(4) -0.0083(4) 0.0019(4)
N4 0.0192(4) 0.0192(5) 0.0206(5) -0.0093(4) 0.0033(4) -0.0078(4)
C10 0.0302(7) 0.1004(15) 0.0307(8) -0.0288(9) -0.0034(6) -0.0248(8)
C11 0.0204(5) 0.0255(6) 0.0485(8) -0.0159(6) -0.0032(5) -0.0092(5)
C12 0.0139(5) 0.0235(6) 0.0497(8) -0.0119(6) -0.0052(5) -0.0031(4)
C13 0.0230(6) 0.0292(6) 0.0425(8) -0.0220(6) 0.0137(5) -0.0137(5)
C14 0.0387(7) 0.0449(8) 0.0350(7) -0.0278(7) 0.0031(6) -0.0131(6)
C15 0.0279(7) 0.0522(9) 0.0447(8) -0.0307(7) 0.0052(6) -0.0146(6)
C16 0.0294(6) 0.0213(6) 0.0228(6) -0.0097(5) -0.0085(5) 0.0018(5)
C17 0.0371(7) 0.0209(6) 0.0173(5) -0.0061(4) 0.0008(5) -0.0094(5)
C18 0.0359(7) 0.0286(7) 0.0518(9) -0.0216(7) -0.0127(7) 0.0095(6)
C19 0.0358(7) 0.0215(6) 0.0432(8) -0.0105(6) -0.0086(6) -0.0068(5)
C20 0.0200(5) 0.0229(6) 0.0254(6) -0.0134(5) -0.0005(4) -0.0010(4)
C21 0.0165(5) 0.0186(5) 0.0189(5) -0.0093(4) 0.0000(4) -0.0035(4)

_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 C1 2.0608(11) . ?
Zn1 C5 2.0724(11) . ?
Zn1 N1 2.2930(9) . ?
Zn1 N4 2.3512(9) . ?
C1 C3 1.5326(16) . ?
C1 C2 1.5331(16) . ?
C1 C4 1.5373(16) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.5308(17) . ?
C5 C8 1.5310(15) . ?
C5 C6 1.5334(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N1 C10 1.4705(17) . ?
N1 C11 1.4713(16) . ?
N1 C12 1.4774(16) . ?
N2 C14 1.4536(16) . ?
N2 C15 1.4549(17) . ?
N2 C16 1.4627(15) . ?
N3 C19 1.4534(17) . ?
N3 C18 1.4606(16) . ?
N3 C20 1.4607(16) . ?
N4 C13 1.4774(15) . ?
N4 C21 1.4846(14) . ?
N4 C17 1.4857(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.507(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.5192(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.5301(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

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
C1 Zn1 C5 122.60(4) . . ?
C1 Zn1 N1 113.24(4) . . ?
C5 Zn1 N1 109.78(4) . . ?
C1 Zn1 N4 111.45(4) . . ?
C5 Zn1 N4 112.04(4) . . ?
N1 Zn1 N4 79.76(3) . . ?
C3 C1 C2 106.75(10) . . ?
C3 C1 C4 107.08(10) . . ?
C2 C1 C4 106.97(10) . . ?
C3 C1 Zn1 108.92(7) . . ?
C2 C1 Zn1 120.17(8) . . ?
C4 C1 Zn1 106.31(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C8 106.82(10) . . ?
C7 C5 C6 107.20(10) . . ?
C8 C5 C6 106.35(9) . . ?
C7 C5 Zn1 119.48(8) . . ?
C8 C5 Zn1 107.25(7) . . ?
C6 C5 Zn1 109.03(8) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 N1 C11 108.06(12) . . ?
C10 N1 C12 110.02(12) . . ?
C11 N1 C12 108.89(10) . . ?
C10 N1 Zn1 111.84(8) . . ?
C11 N1 Zn1 111.73(7) . . ?
C12 N1 Zn1 106.27(7) . . ?
C14 N2 C15 109.18(10) . . ?
C14 N2 C16 111.67(10) . . ?
C15 N2 C16 110.59(10) . . ?
C19 N3 C18 109.62(11) . . ?
C19 N3 C20 112.04(10) . . ?
C18 N3 C20 109.68(11) . . ?
C13 N4 C21 112.67(9) . . ?
C13 N4 C17 108.27(10) . . ?
C21 N4 C17 112.38(9) . . ?
C13 N4 Zn1 101.44(7) . . ?
C21 N4 Zn1 108.80(6) . . ?
C17 N4 Zn1 112.84(7) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 111.11(10) . . ?
N1 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N4 C13 C12 112.14(10) . . ?
N4 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
N4 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 114.04(10) . . ?
N2 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N2 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
N4 C17 C16 114.30(10) . . ?
N4 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
N4 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 110.96(10) . . ?
N3 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
N3 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N4 C21 C20 116.55(9) . . ?
N4 C21 H21A 108.2 . . ?
C20 C21 H21A 108.2 . . ?
N4 C21 H21B 108.2 . . ?
C20 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 Zn1 C1 C3 69.59(9) . . . . ?
N1 Zn1 C1 C3 -155.05(7) . . . . ?
N4 Zn1 C1 C3 -67.29(8) . . . . ?
C5 Zn1 C1 C2 -166.93(8) . . . . ?
N1 Zn1 C1 C2 -31.57(10) . . . . ?
N4 Zn1 C1 C2 56.19(10) . . . . ?
C5 Zn1 C1 C4 -45.48(10) . . . . ?
N1 Zn1 C1 C4 89.88(8) . . . . ?
N4 Zn1 C1 C4 177.64(7) . . . . ?
C1 Zn1 C5 C7 -164.81(9) . . . . ?
N1 Zn1 C5 C7 58.51(10) . . . . ?
N4 Zn1 C5 C7 -28.15(11) . . . . ?
C1 Zn1 C5 C8 -43.23(10) . . . . ?
N1 Zn1 C5 C8 -179.91(7) . . . . ?
N4 Zn1 C5 C8 93.43(8) . . . . ?
C1 Zn1 C5 C6 71.53(9) . . . . ?
N1 Zn1 C5 C6 -65.15(9) . . . . ?
N4 Zn1 C5 C6 -151.81(8) . . . . ?
C1 Zn1 N1 C10 -20.48(12) . . . . ?
C5 Zn1 N1 C10 120.54(11) . . . . ?
N4 Zn1 N1 C10 -129.56(11) . . . . ?
C1 Zn1 N1 C11 -141.77(8) . . . . ?
C5 Zn1 N1 C11 -0.74(9) . . . . ?
N4 Zn1 N1 C11 109.15(8) . . . . ?
C1 Zn1 N1 C12 99.59(8) . . . . ?
C5 Zn1 N1 C12 -119.39(8) . . . . ?
N4 Zn1 N1 C12 -9.49(8) . . . . ?
C1 Zn1 N4 C13 -131.24(8) . . . . ?
C5 Zn1 N4 C13 87.17(8) . . . . ?
N1 Zn1 N4 C13 -20.16(8) . . . . ?
C1 Zn1 N4 C21 -12.28(8) . . . . ?
C5 Zn1 N4 C21 -153.87(7) . . . . ?
N1 Zn1 N4 C21 98.80(7) . . . . ?
C1 Zn1 N4 C17 113.15(8) . . . . ?
C5 Zn1 N4 C17 -28.44(8) . . . . ?
N1 Zn1 N4 C17 -135.77(8) . . . . ?
C10 N1 C12 C13 160.07(11) . . . . ?
C11 N1 C12 C13 -81.67(12) . . . . ?
Zn1 N1 C12 C13 38.83(12) . . . . ?
C21 N4 C13 C12 -67.26(12) . . . . ?
C17 N4 C13 C12 167.83(10) . . . . ?
Zn1 N4 C13 C12 48.90(11) . . . . ?
N1 C12 C13 N4 -64.22(14) . . . . ?
C14 N2 C16 C17 -75.14(13) . . . . ?
C15 N2 C16 C17 163.07(11) . . . . ?
C13 N4 C17 C16 -176.22(10) . . . . ?
C21 N4 C17 C16 58.69(12) . . . . ?
Zn1 N4 C17 C16 -64.78(11) . . . . ?
N2 C16 C17 N4 -89.00(12) . . . . ?
C19 N3 C20 C21 73.30(13) . . . . ?
C18 N3 C20 C21 -164.73(10) . . . . ?
C13 N4 C21 C20 -57.74(13) . . . . ?
C17 N4 C21 C20 64.89(12) . . . . ?
Zn1 N4 C21 C20 -169.41(8) . . . . ?
N3 C20 C21 N4 -178.73(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.933
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.047

#===END

#-----------------------------------------------
#---------------COMPOUND 2----------------------
#-----------------------------------------------

data_sdr1203
_database_code_depnum_ccdc_archive 'CCDC 883569'
#TrackingRef '- combined.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H111 Ga3 N4'
_chemical_formula_sum            'C48 H111 Ga3 N4'
_chemical_formula_weight         953.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 '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'
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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'

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

_cell_length_a                   15.1685(3)
_cell_length_b                   15.1685(3)
_cell_length_c                   14.0288(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2795.35(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4232
_cell_measurement_theta_min      3.0471
_cell_measurement_theta_max      29.4652

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_min  0.91627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8948
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         29.53
_reflns_number_total             4154
_reflns_number_gt                3620
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.3634P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.358(13)
_refine_ls_number_reflns         4154
_refine_ls_number_parameters     178
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Ga1 Ga 0.647631(17) 0.985352(17) 0.79291(4) 0.01837(7) Uani 1 1 d . . .
C1 C 0.80444(18) 1.06183(18) 0.7907(3) 0.0307(5) Uani 1 1 d D . .
C2 C 0.8423(3) 1.1548(3) 0.8567(2) 0.0414(8) Uani 1 1 d D . .
H2A H 0.8158 1.1320 0.9212 0.062 Uiso 1 1 calc R . .
H2B H 0.8185 1.1998 0.8326 0.062 Uiso 1 1 calc R . .
H2C H 0.9169 1.1916 0.8583 0.062 Uiso 1 1 calc R . .
C3 C 0.8496(2) 0.9993(3) 0.8279(2) 0.0431(9) Uani 1 1 d D . .
H3A1 H 0.9240 1.0413 0.8290 0.065 Uiso 1 1 calc R . .
H3A2 H 0.8296 0.9405 0.7861 0.065 Uiso 1 1 calc R . .
H3A3 H 0.8244 0.9756 0.8925 0.065 Uiso 1 1 calc R . .
C4 C 0.8538(2) 1.1056(3) 0.6932(2) 0.0411(8) Uani 1 1 d D . .
H4A H 0.9277 1.1478 0.7010 0.062 Uiso 1 1 calc R . .
H4B H 0.8265 1.1472 0.6675 0.062 Uiso 1 1 calc R . .
H4C H 0.8385 1.0496 0.6492 0.062 Uiso 1 1 calc R . .
C5 C 0.5861(2) 1.0771(2) 0.76948(16) 0.0252(6) Uani 1 1 d . . .
C6 C 0.5916(3) 1.1305(3) 0.8647(2) 0.0360(8) Uani 1 1 d . . .
H6A H 0.5491 1.0794 0.9122 0.054 Uiso 1 1 calc R . .
H6B H 0.5669 1.1785 0.8553 0.054 Uiso 1 1 calc R . .
H6C H 0.6623 1.1674 0.8870 0.054 Uiso 1 1 calc R . .
C7 C 0.6479(3) 1.1631(3) 0.6973(2) 0.0362(8) Uani 1 1 d . . .
H7A H 0.6193 1.2084 0.6935 0.054 Uiso 1 1 calc R . .
H7B H 0.6445 1.1334 0.6344 0.054 Uiso 1 1 calc R . .
H7C H 0.7190 1.2019 0.7181 0.054 Uiso 1 1 calc R . .
C8 C 0.4748(2) 1.0230(2) 0.7378(2) 0.0329(7) Uani 1 1 d . . .
H8A H 0.4694 0.9964 0.6731 0.049 Uiso 1 1 calc R . .
H8B H 0.4497 1.0712 0.7386 0.049 Uiso 1 1 calc R . .
H8C H 0.4340 0.9666 0.7815 0.049 Uiso 1 1 calc R . .
C9 C 0.5856(2) 0.8887(3) 0.9080(2) 0.0243(8) Uani 1 1 d . . .
C10 C 0.6025(2) 0.7970(2) 0.90851(19) 0.0321(7) Uani 1 1 d . . .
H10A H 0.5630 0.7503 0.8569 0.048 Uiso 1 1 calc R . .
H10B H 0.5802 0.7615 0.9698 0.048 Uiso 1 1 calc R . .
H10C H 0.6749 0.8206 0.8992 0.048 Uiso 1 1 calc R . .
C11 C 0.4719(2) 0.8480(2) 0.92163(19) 0.0322(7) Uani 1 1 d . . .
H11A H 0.4482 0.8041 0.9780 0.048 Uiso 1 1 calc R . .
H11B H 0.4349 0.8087 0.8653 0.048 Uiso 1 1 calc R . .
H11C H 0.4597 0.9051 0.9303 0.048 Uiso 1 1 calc R . .
C12 C 0.6396(3) 0.9521(3) 0.9969(3) 0.0343(9) Uani 1 1 d . . .
H12A H 0.7121 0.9734 0.9941 0.052 Uiso 1 1 calc R . .
H12B H 0.6094 0.9109 1.0542 0.052 Uiso 1 1 calc R . .
H12C H 0.6318 1.0125 0.9991 0.052 Uiso 1 1 calc R . .
N1 N 0.60260(19) 0.8837(2) 0.66543(16) 0.0196(6) Uani 1 1 d . . .
C13 C 0.6640(2) 0.8334(2) 0.65846(18) 0.0265(6) Uani 1 1 d . . .
H13A H 0.7361 0.8850 0.6519 0.040 Uiso 1 1 calc R . .
H13B H 0.6423 0.7885 0.6027 0.040 Uiso 1 1 calc R . .
H13C H 0.6545 0.7931 0.7162 0.040 Uiso 1 1 calc R . .
C14 C 0.6175(3) 0.9445(3) 0.5776(2) 0.0271(8) Uani 1 1 d . . .
H14A H 0.6042 0.9011 0.5215 0.041 Uiso 1 1 calc R . .
H14B H 0.6877 1.0013 0.5753 0.041 Uiso 1 1 calc R . .
H14C H 0.5704 0.9710 0.5780 0.041 Uiso 1 1 calc R . .
C15 C 0.4935(2) 0.8062(2) 0.67689(17) 0.0204(6) Uani 1 1 d . . .
H15A H 0.4554 0.8427 0.6869 0.024 Uiso 1 1 calc R . .
H15B H 0.4868 0.7677 0.7360 0.024 Uiso 1 1 calc R . .
C16 C 0.44060(19) 0.7288(2) 0.59659(17) 0.0200(5) Uani 1 1 d . . .
H16A H 0.4468 0.7642 0.5356 0.024 Uiso 1 1 calc R . .
H16B H 0.4719 0.6855 0.5888 0.024 Uiso 1 1 calc R . .
N2 N 0.3333 0.6667 0.6239(2) 0.0175(8) Uani 1 3 d S . .

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
Ga1 0.01993(13) 0.01873(13) 0.01673(11) -0.0024(2) -0.0007(3) 0.00987(10)
C1 0.0249(12) 0.0317(13) 0.0326(12) 0.001(2) 0.006(2) 0.0120(11)
C2 0.036(2) 0.035(2) 0.0401(17) -0.0041(15) -0.0061(15) 0.0075(16)
C3 0.0294(18) 0.044(2) 0.054(2) -0.0034(14) -0.0064(13) 0.0164(16)
C4 0.0289(18) 0.035(2) 0.0445(17) -0.0018(15) 0.0058(14) 0.0046(16)
C5 0.0303(15) 0.0248(14) 0.0256(16) -0.0012(10) 0.0003(10) 0.0176(13)
C6 0.046(2) 0.038(2) 0.0344(15) -0.0072(14) -0.0021(15) 0.0297(18)
C7 0.053(2) 0.0311(19) 0.0344(16) -0.0005(13) -0.0031(15) 0.0284(18)
C8 0.0366(18) 0.0370(18) 0.0350(16) -0.0048(13) -0.0049(13) 0.0258(16)
C9 0.0266(17) 0.0293(19) 0.0173(13) -0.0032(12) -0.0027(12) 0.0143(15)
C10 0.0382(19) 0.0263(17) 0.0267(15) 0.0049(12) -0.0066(13) 0.0123(15)
C11 0.0321(18) 0.0369(19) 0.0209(14) 0.0011(12) 0.0036(12) 0.0122(16)
C12 0.046(2) 0.034(2) 0.0218(17) 0.0003(15) -0.0027(15) 0.020(2)
N1 0.0164(13) 0.0213(14) 0.0196(11) -0.0034(10) 0.0005(9) 0.0083(11)
C13 0.0251(16) 0.0288(17) 0.0287(14) -0.0070(12) 0.0011(12) 0.0159(14)
C14 0.0274(17) 0.0283(19) 0.0188(15) 0.0022(14) 0.0047(13) 0.0088(16)
C15 0.0199(14) 0.0242(15) 0.0165(11) -0.0023(10) 0.0001(10) 0.0106(12)
C16 0.0201(14) 0.0206(14) 0.0192(11) -0.0020(10) 0.0011(10) 0.0102(12)
N2 0.0187(12) 0.0187(12) 0.0152(16) 0.000 0.000 0.0094(6)

_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
Ga1 C5 2.054(3) . ?
Ga1 C1 2.060(2) . ?
Ga1 C9 2.064(3) . ?
Ga1 N1 2.233(2) . ?
C1 C3 1.513(4) . ?
C1 C2 1.537(4) . ?
C1 C4 1.541(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A1 0.9800 . ?
C3 H3A2 0.9800 . ?
C3 H3A3 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.528(4) . ?
C5 C6 1.542(4) . ?
C5 C7 1.544(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.525(4) . ?
C9 C10 1.536(4) . ?
C9 C12 1.538(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N1 C13 1.474(4) . ?
N1 C15 1.483(4) . ?
N1 C14 1.487(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.533(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N2 1.466(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N2 C16 1.466(3) 3_665 ?
N2 C16 1.466(3) 4_565 ?

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
C5 Ga1 C1 113.84(11) . . ?
C5 Ga1 C9 113.94(12) . . ?
C1 Ga1 C9 113.56(13) . . ?
C5 Ga1 N1 104.70(10) . . ?
C1 Ga1 N1 104.20(11) . . ?
C9 Ga1 N1 105.24(8) . . ?
C3 C1 C2 106.8(3) . . ?
C3 C1 C4 107.5(3) . . ?
C2 C1 C4 105.1(2) . . ?
C3 C1 Ga1 113.50(19) . . ?
C2 C1 Ga1 107.72(19) . . ?
C4 C1 Ga1 115.5(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A1 109.5 . . ?
C1 C3 H3A2 109.5 . . ?
H3A1 C3 H3A2 109.5 . . ?
C1 C3 H3A3 109.5 . . ?
H3A1 C3 H3A3 109.5 . . ?
H3A2 C3 H3A3 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C5 C6 106.8(2) . . ?
C8 C5 C7 107.7(2) . . ?
C6 C5 C7 105.9(2) . . ?
C8 C5 Ga1 115.90(19) . . ?
C6 C5 Ga1 107.06(17) . . ?
C7 C5 Ga1 112.80(19) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C10 107.4(3) . . ?
C11 C9 C12 107.0(3) . . ?
C10 C9 C12 106.5(3) . . ?
C11 C9 Ga1 114.0(2) . . ?
C10 C9 Ga1 115.0(2) . . ?
C12 C9 Ga1 106.2(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 N1 C15 109.9(2) . . ?
C13 N1 C14 109.1(2) . . ?
C15 N1 C14 110.2(2) . . ?
C13 N1 Ga1 110.88(17) . . ?
C15 N1 Ga1 107.17(16) . . ?
C14 N1 Ga1 109.7(2) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 118.5(2) . . ?
N1 C15 H15A 107.7 . . ?
C16 C15 H15A 107.7 . . ?
N1 C15 H15B 107.7 . . ?
C16 C15 H15B 107.7 . . ?
H15A C15 H15B 107.1 . . ?
N2 C16 C15 106.7(2) . . ?
N2 C16 H16A 110.4 . . ?
C15 C16 H16A 110.4 . . ?
N2 C16 H16B 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C16 N2 C16 113.43(13) 3_665 4_565 ?
C16 N2 C16 113.43(13) 3_665 . ?
C16 N2 C16 113.43(13) 4_565 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 Ga1 C1 C3 168.0(2) . . . . ?
C9 Ga1 C1 C3 35.4(3) . . . . ?
N1 Ga1 C1 C3 -78.5(2) . . . . ?
C5 Ga1 C1 C2 50.0(2) . . . . ?
C9 Ga1 C1 C2 -82.6(2) . . . . ?
N1 Ga1 C1 C2 163.5(2) . . . . ?
C5 Ga1 C1 C4 -67.1(2) . . . . ?
C9 Ga1 C1 C4 160.3(2) . . . . ?
N1 Ga1 C1 C4 46.3(2) . . . . ?
C1 Ga1 C5 C8 160.5(2) . . . . ?
C9 Ga1 C5 C8 -67.0(2) . . . . ?
N1 Ga1 C5 C8 47.4(2) . . . . ?
C1 Ga1 C5 C6 -80.4(2) . . . . ?
C9 Ga1 C5 C6 52.0(2) . . . . ?
N1 Ga1 C5 C6 166.44(19) . . . . ?
C1 Ga1 C5 C7 35.7(2) . . . . ?
C9 Ga1 C5 C7 168.1(2) . . . . ?
N1 Ga1 C5 C7 -77.4(2) . . . . ?
C5 Ga1 C9 C11 35.9(3) . . . . ?
C1 Ga1 C9 C11 168.5(2) . . . . ?
N1 Ga1 C9 C11 -78.2(2) . . . . ?
C5 Ga1 C9 C10 160.7(2) . . . . ?
C1 Ga1 C9 C10 -66.8(2) . . . . ?
N1 Ga1 C9 C10 46.6(2) . . . . ?
C5 Ga1 C9 C12 -81.7(2) . . . . ?
C1 Ga1 C9 C12 50.8(3) . . . . ?
N1 Ga1 C9 C12 164.1(2) . . . . ?
C5 Ga1 N1 C13 164.21(19) . . . . ?
C1 Ga1 N1 C13 44.4(2) . . . . ?
C9 Ga1 N1 C13 -75.4(2) . . . . ?
C5 Ga1 N1 C15 -75.9(2) . . . . ?
C1 Ga1 N1 C15 164.29(19) . . . . ?
C9 Ga1 N1 C15 44.5(2) . . . . ?
C5 Ga1 N1 C14 43.7(2) . . . . ?
C1 Ga1 N1 C14 -76.1(2) . . . . ?
C9 Ga1 N1 C14 164.1(2) . . . . ?
C13 N1 C15 C16 -62.4(3) . . . . ?
C14 N1 C15 C16 57.8(4) . . . . ?
Ga1 N1 C15 C16 177.08(19) . . . . ?
N1 C15 C16 N2 -176.4(2) . . . . ?
C15 C16 N2 C16 85.6(3) . . . 3_665 ?
C15 C16 N2 C16 -143.1(2) . . . 4_565 ?

_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.059

#===END