# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_H2L

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H30 N6 O2'
_chemical_formula_sum            'C35 H30 N6 O2'
_chemical_formula_weight         566.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   22.9576(10)
_cell_length_b                   5.8417(3)
_cell_length_c                   43.823(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.200(5)
_cell_angle_gamma                90.00
_cell_volume                     5784.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4329
_cell_measurement_theta_min      2.8675
_cell_measurement_theta_max      32.5132

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2388.7
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_min  0.9786
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22316
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.04
_reflns_number_total             5086
_reflns_number_gt                3387
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
    Larger part of the molecule is disordered between two positions, A and B, 
 with occupancies refined to 0.637(3) and 0.363(3), respectively. The restraints 
 and constraints used in refinement include:
 1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C22A-C17A ∼ C18A-C17A ∼ C19A-C18A ∼ C20A-C19A ∼ C21A-C20A
∼ C22A-C21A
 with sigma of 0.02
 C22B-C17B ∼ C18B-C17B ∼ C19B-C18B ∼ C20B-C19B ∼ C21B-C20B
∼ C22B-C21B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11B) = Uanis(C11A)
Uanis(C12B) = Uanis(C12A)
Uanis(C13B) = Uanis(C13A)
Uanis(C14B) = Uanis(C14A)
Uanis(C15B) = Uanis(C15A)
Uanis(C16B) = Uanis(C16A)
Uanis(N2B) = Uanis(N2A)
Uanis(C3A) = Uanis(C3B)
Uanis(C2B) = Uanis(C2A)
Uanis(C7A) = Uanis(C7B)
Uanis(C1B) = Uanis(C1A)
Uanis(C6B) = Uanis(C6A)
Uanis(C5B) = Uanis(C5A)
Uanis(C4B) = Uanis(C4A)
Uanis(C8B) = Uanis(C8A)
Uanis(N3A) = Uanis(N4B)
Uanis(N3B) = Uanis(N4A)
Uanis(C17B) = Uanis(C17A)
Uanis(C18A) = Uanis(C18B)
Uanis(C19B) = Uanis(C19A)
Uanis(C22B) = Uanis(C22A)
Uanis(C20B) = Uanis(C20A)
Uanis(C21B) = Uanis(C21A)
Uanis(O1A) = Uanis(O1B)
4. Rigid body (RIGU) restrains
 C17B, C22B, C22A, C21B, C20B, C19B, C18B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17A, C18A, C19A, C20A, C21A, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1B)=Sof(H1B)=Sof(N1B)=Sof(N2B)=Sof(N3B)=Sof(N4B)=Sof(C1B)=Sof(C2B)=
 Sof(C3B)=Sof(C4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=
 Sof(H7BC)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=
 Sof(H9BC)=Sof(H10B)=Sof(C11B)=Sof(C12B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=
 Sof(H14B)=Sof(C15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(C18B)=Sof(H18B)=
 Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=
 Sof(H22B)=Sof(H23B)=1-FVAR(1)
 Sof(O1A)=Sof(H1A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=Sof(N4A)=Sof(C1A)=Sof(C2A)=
 Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7A1)=Sof(H7A2)=
 Sof(H7A3)=Sof(C8A)=Sof(H8A1)=Sof(H8A2)=Sof(H8A3)=Sof(C9A)=Sof(H9A1)=Sof(H9A2)=
 Sof(H9A3)=Sof(H10A)=Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(H22A)=Sof(H23A)=FVAR(1)
6.a Riding coordinates:
 O1A(H1A), O1B(H1B), O2(H02), C5A(H5A), C7A(H7A1,H7A2,H7A3), C8A(H8A1,H8A2,
 H8A3), C9A(H9A1,H9A2,H9A3), C5B(H5B), C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,H8BC),
  C9B(H9BA,H9BB,H9BC), C10(H10A,H10B), C13A(H13A), C14A(H14A), C16A(H16A),
 C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C13B(H13B),
 C14B(H14B), C16B(H16B), C18B(H18B), C19B(H19B), C20B(H20B), C21B(H21B),
 C22B(H22B), C23(H23A,H23B), C26(H26), C27(H27), C29(H29), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35) 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0482P)²+20.2422P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00047(10)
_refine_ls_number_reflns         5086
_refine_ls_number_parameters     480
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0813
_refine_ls_wR_factor_ref         0.1998
_refine_ls_wR_factor_gt          0.1763
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.007
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.2447(2) -0.5144(10) 0.36535(11) 0.0572(13) Uani 0.637(3) 1 d . . P A 1
H1A H 0.2202 -0.4237 0.3552 0.086 Uiso 0.637(3) 1 d R . P A 1
O1B O 0.2557(5) -0.552(2) 0.3818(2) 0.0572(13) Uani 0.363(3) 1 d . . P A 2
H1B H 0.2333 -0.4774 0.3686 0.086 Uiso 0.363(3) 1 d R . P A 2
O2 O 0.17659(12) 0.7919(7) 0.25696(8) 0.0991(13) Uani 1 1 d . . . . .
H02 H 0.1680 0.6923 0.2687 0.149 Uiso 1 1 d R . . . .
N1A N 0.1846(6) -0.143(2) 0.3514(3) 0.047(2) Uani 0.637(3) 1 d . . P A 1
N2A N 0.1313(5) 0.4377(13) 0.2712(2) 0.048(2) Uani 0.637(3) 1 d . . P A 1
N3A N 0.32896(18) -0.1675(7) 0.48280(12) 0.0451(10) Uani 0.637(3) 1 d . . P A 1
N4A N 0.3193(3) 0.0446(11) 0.4898(2) 0.0400(13) Uani 0.637(3) 1 d . . P A 1
N1B N 0.1850(12) -0.210(4) 0.3596(5) 0.045(4) Uani 0.363(3) 1 d . . P A 2
N2B N 0.1335(9) 0.350(3) 0.2766(5) 0.048(2) Uani 0.363(3) 1 d . . P A 2
N3B N 0.3067(7) -0.024(3) 0.4883(5) 0.0400(13) Uani 0.363(3) 1 d . . P A 2
N4B N 0.3463(3) -0.0938(12) 0.5100(2) 0.0451(10) Uani 0.363(3) 1 d . . P A 2
N5 N 0.11025(14) 0.5506(6) 0.13343(8) 0.0638(10) Uani 1 1 d . . . . .
N6 N 0.08545(13) 0.3590(6) 0.12688(7) 0.0545(8) Uani 1 1 d . . . . .
C1A C 0.1396(8) -0.008(3) 0.3323(4) 0.052(3) Uani 0.637(3) 1 d . . P A 1
C2A C 0.1591(6) 0.1508(17) 0.3113(3) 0.047(2) Uani 0.637(3) 1 d . . P A 1
C3A C 0.1118(7) 0.273(3) 0.2929(4) 0.052(3) Uani 0.637(3) 1 d . . P A 1
C4A C 0.0549(5) 0.2627(14) 0.2959(3) 0.051(3) Uani 0.637(3) 1 d . . P A 1
C5A C 0.0395(6) 0.1006(15) 0.3169(3) 0.060(3) Uani 0.637(3) 1 d . . P A 1
H5A H -0.0004 0.0897 0.3199 0.071 Uiso 0.637(3) 1 d R . P A 1
C6A C 0.0815(7) -0.0405(17) 0.3339(4) 0.056(3) Uani 0.637(3) 1 d . . P A 1
C7A C 0.2209(10) 0.173(4) 0.3083(6) 0.064(4) Uani 0.637(3) 1 d . . P A 1
H7A1 H 0.2461 0.1284 0.3279 0.096 Uiso 0.637(3) 1 d R . P A 1
H7A2 H 0.2287 0.3326 0.3036 0.096 Uiso 0.637(3) 1 d R . P A 1
H7A3 H 0.2294 0.0743 0.2916 0.096 Uiso 0.637(3) 1 d R . P A 1
C8A C 0.0078(6) 0.4244(17) 0.2789(3) 0.067(3) Uani 0.637(3) 1 d . . P A 1
H8A1 H 0.0014 0.3935 0.2565 0.101 Uiso 0.637(3) 1 d R . P A 1
H8A2 H 0.0223 0.5814 0.2827 0.101 Uiso 0.637(3) 1 d R . P A 1
H8A3 H -0.0297 0.4062 0.2864 0.101 Uiso 0.637(3) 1 d R . P A 1
C9A C 0.0626(6) -0.2212(18) 0.3545(3) 0.066(3) Uani 0.637(3) 1 d . . P A 1
H9A1 H 0.0754 -0.3702 0.3478 0.099 Uiso 0.637(3) 1 d R . P A 1
H9A2 H 0.0195 -0.2208 0.3528 0.099 Uiso 0.637(3) 1 d R . P A 1
H9A3 H 0.0812 -0.1931 0.3761 0.099 Uiso 0.637(3) 1 d R . P A 1
C1B C 0.1448(17) -0.083(5) 0.3377(9) 0.052(3) Uani 0.363(3) 1 d . . P A 2
C2B C 0.1579(12) 0.070(4) 0.3174(6) 0.047(2) Uani 0.363(3) 1 d . . P A 2
C3B C 0.1198(14) 0.199(6) 0.2977(8) 0.052(3) Uani 0.363(3) 1 d . . P A 2
C4B C 0.0551(10) 0.155(3) 0.2985(5) 0.051(3) Uani 0.363(3) 1 d . . P A 2
C5B C 0.0419(12) -0.008(3) 0.3170(6) 0.060(3) Uani 0.363(3) 1 d . . P A 2
H5B H 0.0011 -0.0353 0.3171 0.071 Uiso 0.363(3) 1 d R . P A 2
C6B C 0.0826(13) -0.139(4) 0.3367(7) 0.056(3) Uani 0.363(3) 1 d . . P A 2
C7B C 0.2276(19) 0.123(7) 0.3152(11) 0.064(4) Uani 0.363(3) 1 d . . P A 2
H7BA H 0.2517 0.0059 0.3275 0.096 Uiso 0.363(3) 1 d R . P A 2
H7BB H 0.2403 0.2752 0.3232 0.096 Uiso 0.363(3) 1 d R . P A 2
H7BC H 0.2324 0.1115 0.2935 0.096 Uiso 0.363(3) 1 d R . P A 2
C8B C 0.0096(11) 0.312(4) 0.2799(7) 0.067(3) Uani 0.363(3) 1 d . . P A 2
H8BA H 0.0195 0.4727 0.2844 0.101 Uiso 0.363(3) 1 d R . P A 2
H8BB H -0.0286 0.2766 0.2859 0.101 Uiso 0.363(3) 1 d R . P A 2
H8BC H 0.0071 0.2828 0.2577 0.101 Uiso 0.363(3) 1 d R . P A 2
C9B C 0.0663(10) -0.329(2) 0.3559(5) 0.044(4) Uani 0.363(3) 1 d . . P A 2
H9BA H 0.0819 -0.4750 0.3498 0.066 Uiso 0.363(3) 1 d R . P A 2
H9BB H 0.0231 -0.3373 0.3531 0.066 Uiso 0.363(3) 1 d R . P A 2
H9BC H 0.0825 -0.2986 0.3778 0.066 Uiso 0.363(3) 1 d R . P A 2
C10 C 0.20391(14) -0.0801(7) 0.38107(10) 0.0573(10) Uani 1 1 d . . . . .
H10A H 0.1873 0.0503 0.3892 0.069 Uiso 0.637(3) 1 d R . P A 1
H10B H 0.1956 0.0791 0.3812 0.069 Uiso 0.363(3) 1 d R . P A 2
C11A C 0.2464(6) -0.198(3) 0.4011(2) 0.038(2) Uani 0.637(3) 1 d . . P A 1
C12A C 0.2646(4) -0.4144(19) 0.39358(19) 0.048(2) Uani 0.637(3) 1 d . . P A 1
C13A C 0.3025(3) -0.5426(13) 0.41395(17) 0.0482(17) Uani 0.637(3) 1 d . . P A 1
H13A H 0.3156 -0.6875 0.4080 0.058 Uiso 0.637(3) 1 d R . P A 1
C14A C 0.3222(3) -0.4617(11) 0.44273(19) 0.0427(17) Uani 0.637(3) 1 d . . P A 1
H14A H 0.3478 -0.5537 0.4572 0.051 Uiso 0.637(3) 1 d R . P A 1
C15A C 0.3047(3) -0.2447(11) 0.45215(16) 0.0393(15) Uani 0.637(3) 1 d . . P A 1
C16A C 0.2666(11) -0.114(5) 0.4313(7) 0.048(4) Uani 0.637(3) 1 d . . P A 1
H16A H 0.2549 0.0337 0.4370 0.057 Uiso 0.637(3) 1 d R . P A 1
C17A C 0.3453(2) 0.1125(9) 0.51859(14) 0.0387(12) Uani 0.637(3) 1 d . . P A 1
C18A C 0.3299(5) 0.3260(12) 0.5292(2) 0.046(2) Uani 0.637(3) 1 d . . P A 1
H18A H 0.3019 0.4201 0.5164 0.055 Uiso 0.637(3) 1 d R . P A 1
C19A C 0.3556(5) 0.403(3) 0.5588(3) 0.052(3) Uani 0.637(3) 1 d . . P A 1
H19A H 0.3452 0.5477 0.5661 0.062 Uiso 0.637(3) 1 d R . P A 1
C20A C 0.3975(3) 0.2663(12) 0.57743(18) 0.0561(15) Uani 0.637(3) 1 d . . P A 1
H20A H 0.4138 0.3162 0.5978 0.067 Uiso 0.637(3) 1 d R . P A 1
C21A C 0.4154(3) 0.0565(12) 0.56652(16) 0.0502(16) Uani 0.637(3) 1 d . . P A 1
H21A H 0.4455 -0.0314 0.5789 0.060 Uiso 0.637(3) 1 d R . P A 1
C22A C 0.3884(2) -0.0200(9) 0.53761(13) 0.0405(12) Uani 0.637(3) 1 d . . P A 1
H22A H 0.3989 -0.1653 0.5305 0.049 Uiso 0.637(3) 1 d R . P A 1
C11B C 0.2424(13) -0.211(5) 0.4112(5) 0.038(2) Uani 0.363(3) 1 d . . P A 2
C12B C 0.2681(9) -0.436(4) 0.4076(4) 0.048(2) Uani 0.363(3) 1 d . . P A 2
C13B C 0.3066(6) -0.529(3) 0.4318(4) 0.0482(17) Uani 0.363(3) 1 d . . P A 2
H13B H 0.3232 -0.6754 0.4290 0.058 Uiso 0.363(3) 1 d R . P A 2
C14B C 0.3207(5) -0.410(2) 0.4596(3) 0.0427(17) Uani 0.363(3) 1 d . . P A 2
H14B H 0.3468 -0.4792 0.4763 0.051 Uiso 0.363(3) 1 d R . P A 2
C15B C 0.2979(7) -0.187(2) 0.4638(3) 0.0393(15) Uani 0.363(3) 1 d . . P A 2
C16B C 0.257(2) -0.092(10) 0.4370(14) 0.048(4) Uani 0.363(3) 1 d . . P A 2
H16B H 0.2403 0.0544 0.4393 0.057 Uiso 0.363(3) 1 d R . P A 2
C17B C 0.3565(5) 0.0770(17) 0.5337(3) 0.0387(12) Uani 0.363(3) 1 d . . P A 2
C18B C 0.3272(11) 0.277(2) 0.5360(4) 0.046(2) Uani 0.363(3) 1 d . . P A 2
H18B H 0.2957 0.3224 0.5200 0.055 Uiso 0.363(3) 1 d R . P A 2
C19B C 0.3426(11) 0.417(5) 0.5609(5) 0.052(3) Uani 0.363(3) 1 d . . P A 2
H19B H 0.3224 0.5572 0.5622 0.062 Uiso 0.363(3) 1 d R . P A 2
C20B C 0.3869(5) 0.356(2) 0.5847(3) 0.0561(15) Uani 0.363(3) 1 d . . P A 2
H20B H 0.3966 0.4494 0.6026 0.067 Uiso 0.363(3) 1 d R . P A 2
C21B C 0.4173(4) 0.1562(19) 0.5824(3) 0.0502(16) Uani 0.363(3) 1 d . . P A 2
H21B H 0.4495 0.1146 0.5981 0.060 Uiso 0.363(3) 1 d R . P A 2
C22B C 0.4007(5) 0.0165(19) 0.5573(3) 0.0405(12) Uani 0.363(3) 1 d . . P A 2
H22B H 0.4205 -0.1253 0.5563 0.049 Uiso 0.363(3) 1 d R . P A 2
C23 C 0.11950(14) 0.3547(9) 0.24406(10) 0.0677(13) Uani 1 1 d . . . . .
H23A H 0.1042 0.2040 0.2407 0.081 Uiso 0.637(3) 1 d R . P A 1
H23B H 0.0966 0.2251 0.2363 0.081 Uiso 0.363(3) 1 d R . P A 2
C24 C 0.13340(14) 0.5068(8) 0.22003(10) 0.0649(12) Uani 1 1 d . . . . .
C25 C 0.16062(17) 0.7214(10) 0.22728(12) 0.0802(15) Uani 1 1 d . . . . .
C26 C 0.17191(19) 0.8660(10) 0.20398(14) 0.0893(17) Uani 1 1 d . . . . .
H26 H 0.1914 1.0080 0.2090 0.107 Uiso 1 1 d R . . . .
C27 C 0.15474(18) 0.8035(9) 0.17352(13) 0.0789(15) Uani 1 1 d . . . . .
H27 H 0.1619 0.9044 0.1576 0.095 Uiso 1 1 d R . . . .
C28 C 0.12691(16) 0.5938(8) 0.16557(10) 0.0625(11) Uani 1 1 d . . . . .
C29 C 0.11682(14) 0.4453(8) 0.18886(9) 0.0595(11) Uani 1 1 d . . . . .
H29 H 0.0985 0.3014 0.1836 0.071 Uiso 1 1 d R . . . .
C30 C 0.06770(16) 0.3211(7) 0.09441(8) 0.0506(10) Uani 1 1 d . . . . .
C31 C 0.04014(17) 0.1157(7) 0.08593(8) 0.0536(10) Uani 1 1 d . . . . .
H31 H 0.0345 0.0082 0.1014 0.064 Uiso 1 1 d R . . . .
C32 C 0.02066(18) 0.0648(7) 0.05494(8) 0.0560(11) Uani 1 1 d . . . . .
H32 H 0.0016 -0.0769 0.0491 0.067 Uiso 1 1 d R . . . .
C33 C 0.02927(19) 0.2232(7) 0.03246(9) 0.0626(12) Uani 1 1 d . . . . .
H33 H 0.0160 0.1897 0.0111 0.075 Uiso 1 1 d R . . . .
C34 C 0.05714(19) 0.4293(7) 0.04104(10) 0.0659(13) Uani 1 1 d . . . . .
H34 H 0.0629 0.5367 0.0256 0.079 Uiso 1 1 d R . . . .
C35 C 0.07647(18) 0.4795(7) 0.07174(9) 0.0589(11) Uani 1 1 d . . . . .
H35 H 0.0956 0.6211 0.0775 0.071 Uiso 1 1 d R . . . .


_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
O1A C12A 1.371(11) . ?
O1B C12B 1.30(2) . ?
O2 C25 1.351(5) . ?
N1A C1A 1.442(16) . ?
N1A C10 1.347(15) . ?
N2A C3A 1.476(18) . ?
N2A C23 1.267(12) . ?
N3A N4A 1.304(10) . ?
N3A C15A 1.432(8) . ?
N4A C17A 1.358(11) . ?
N1B C1B 1.42(3) . ?
N1B C10 1.22(3) . ?
N2B C3B 1.35(4) . ?
N2B C23 1.40(2) . ?
N3B N4B 1.26(2) . ?
N3B C15B 1.42(2) . ?
N4B C17B 1.429(14) . ?
N5 N6 1.265(5) . ?
N5 C28 1.415(5) . ?
N6 C30 1.426(5) . ?
C1A C2A 1.434(17) . ?
C1A C6A 1.36(2) . ?
C2A C3A 1.427(14) . ?
C2A C7A 1.45(3) . ?
C3A C4A 1.34(2) . ?
C4A C5A 1.408(16) . ?
C4A C8A 1.528(14) . ?
C5A C6A 1.382(19) . ?
C6A C9A 1.500(16) . ?
C1B C2B 1.33(3) . ?
C1B C6B 1.46(5) . ?
C2B C3B 1.34(3) . ?
C2B C7B 1.65(5) . ?
C3B C4B 1.51(4) . ?
C4B C5B 1.32(3) . ?
C4B C8B 1.51(3) . ?
C5B C6B 1.39(4) . ?
C6B C9B 1.48(3) . ?
C10 C11A 1.378(15) . ?
C10 C11B 1.64(3) . ?
C11A C12A 1.386(19) . ?
C11A C16A 1.41(3) . ?
C12A C13A 1.357(12) . ?
C13A C14A 1.347(10) . ?
C14A C15A 1.413(9) . ?
C15A C16A 1.38(3) . ?
C17A C18A 1.399(8) . ?
C17A C22A 1.407(6) . ?
C18A C19A 1.398(9) . ?
C19A C20A 1.397(10) . ?
C20A C21A 1.404(8) . ?
C21A C22A 1.382(7) . ?
C11B C12B 1.46(4) . ?
C11B C16B 1.32(6) . ?
C12B C13B 1.37(2) . ?
C13B C14B 1.394(19) . ?
C14B C15B 1.427(16) . ?
C15B C16B 1.47(6) . ?
C17B C18B 1.363(13) . ?
C17B C22B 1.362(11) . ?
C18B C19B 1.358(14) . ?
C19B C20B 1.366(13) . ?
C20B C21B 1.372(11) . ?
C21B C22B 1.368(12) . ?
C23 C24 1.456(6) . ?
C24 C25 1.412(6) . ?
C24 C29 1.398(5) . ?
C25 C26 1.385(7) . ?
C26 C27 1.373(7) . ?
C27 C28 1.397(6) . ?
C28 C29 1.390(6) . ?
C30 C31 1.376(6) . ?
C30 C35 1.398(5) . ?
C31 C32 1.385(5) . ?
C32 C33 1.391(5) . ?
C33 C34 1.384(6) . ?
C34 C35 1.372(6) . ?

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
C10 N1A C1A 119.4(14) . . ?
C23 N2A C3A 108.4(10) . . ?
N4A N3A C15A 117.7(6) . . ?
N3A N4A C17A 115.5(7) . . ?
C10 N1B C1B 107(2) . . ?
C3B N2B C23 132(2) . . ?
N4B N3B C15B 110.0(15) . . ?
N3B N4B C17B 109.1(10) . . ?
N6 N5 C28 114.5(4) . . ?
N5 N6 C30 113.7(3) . . ?
C2A C1A N1A 117.0(14) . . ?
C6A C1A N1A 120.0(12) . . ?
C6A C1A C2A 123.0(11) . . ?
C1A C2A C7A 122.4(12) . . ?
C3A C2A C1A 113.2(12) . . ?
C3A C2A C7A 124.2(11) . . ?
C2A C3A N2A 113.8(12) . . ?
C4A C3A N2A 120.5(8) . . ?
C4A C3A C2A 125.4(13) . . ?
C3A C4A C5A 117.3(10) . . ?
C3A C4A C8A 122.8(9) . . ?
C5A C4A C8A 119.9(10) . . ?
C6A C5A C4A 121.5(12) . . ?
C1A C6A C5A 119.0(10) . . ?
C1A C6A C9A 121.3(11) . . ?
C5A C6A C9A 119.7(13) . . ?
N1B C1B C6B 115(3) . . ?
C2B C1B N1B 127(3) . . ?
C2B C1B C6B 118(3) . . ?
C1B C2B C3B 127(3) . . ?
C1B C2B C7B 120(3) . . ?
C3B C2B C7B 113(2) . . ?
N2B C3B C4B 118.2(19) . . ?
C2B C3B N2B 127(3) . . ?
C2B C3B C4B 115(3) . . ?
C5B C4B C3B 118(2) . . ?
C5B C4B C8B 124(2) . . ?
C8B C4B C3B 118.2(18) . . ?
C4B C5B C6B 125(2) . . ?
C1B C6B C9B 120(2) . . ?
C5B C6B C1B 116(2) . . ?
C5B C6B C9B 124(3) . . ?
N1A C10 C11A 123.6(9) . . ?
N1B C10 C11B 113.3(14) . . ?
C10 C11A C12A 120.9(11) . . ?
C10 C11A C16A 120.0(15) . . ?
C12A C11A C16A 118.6(16) . . ?
O1A C12A C11A 122.4(9) . . ?
C13A C12A O1A 115.5(9) . . ?
C13A C12A C11A 122.1(10) . . ?
C14A C13A C12A 119.4(8) . . ?
C13A C14A C15A 121.5(6) . . ?
C14A C15A N3A 118.3(6) . . ?
C16A C15A N3A 122.8(12) . . ?
C16A C15A C14A 118.9(12) . . ?
C15A C16A C11A 119.5(19) . . ?
N4A C17A C18A 118.4(7) . . ?
N4A C17A C22A 122.5(6) . . ?
C18A C17A C22A 119.0(6) . . ?
C19A C18A C17A 120.4(9) . . ?
C20A C19A C18A 119.4(10) . . ?
C19A C20A C21A 120.9(8) . . ?
C22A C21A C20A 118.9(6) . . ?
C21A C22A C17A 121.3(6) . . ?
C12B C11B C10 120.1(18) . . ?
C16B C11B C10 118(3) . . ?
C16B C11B C12B 121(3) . . ?
O1B C12B C11B 122.0(18) . . ?
O1B C12B C13B 119(2) . . ?
C13B C12B C11B 119.4(19) . . ?
C12B C13B C14B 119.8(18) . . ?
C13B C14B C15B 122.5(14) . . ?
N3B C15B C14B 134.5(15) . . ?
N3B C15B C16B 110(2) . . ?
C14B C15B C16B 116(2) . . ?
C11B C16B C15B 121(4) . . ?
C18B C17B N4B 129.3(11) . . ?
C22B C17B N4B 112.1(10) . . ?
C22B C17B C18B 118.6(13) . . ?
C19B C18B C17B 120.8(17) . . ?
C18B C19B C20B 120.7(19) . . ?
C19B C20B C21B 119.0(15) . . ?
C22B C21B C20B 119.5(11) . . ?
C17B C22B C21B 121.3(11) . . ?
N2A C23 C24 114.0(5) . . ?
N2B C23 C24 134.9(8) . . ?
C25 C24 C23 121.6(4) . . ?
C29 C24 C23 119.5(4) . . ?
C29 C24 C25 118.8(5) . . ?
O2 C25 C24 121.4(5) . . ?
O2 C25 C26 118.0(5) . . ?
C26 C25 C24 120.6(5) . . ?
C27 C26 C25 119.7(5) . . ?
C26 C27 C28 121.0(5) . . ?
C27 C28 N5 115.8(4) . . ?
C29 C28 N5 124.7(4) . . ?
C29 C28 C27 119.5(4) . . ?
C28 C29 C24 120.3(4) . . ?
C31 C30 N6 116.2(3) . . ?
C31 C30 C35 120.1(4) . . ?
C35 C30 N6 123.7(4) . . ?
C30 C31 C32 120.4(3) . . ?
C31 C32 C33 119.3(4) . . ?
C34 C33 C32 120.2(4) . . ?
C35 C34 C33 120.4(4) . . ?
C34 C35 C30 119.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.054
_database_code_depnum_ccdc_archive 'CCDC 941801'

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1A H1A N1A 0.84 1.83 2.587(14) 149.3 .
O1A H1A N1B 0.84 1.52 2.23(3) 140.4 .
O1B H1B N1B 0.83 1.92 2.65(3) 147.0 .
O2 H02 N2A 0.82 1.72 2.445(8) 145.5 .

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C35 H28 N6 O2 Zn),1.2(C H2 Cl2)'
_chemical_formula_sum            'C71.2 H58.4 Cl2.4 N12 O4 Zn2'
_chemical_formula_weight         1361.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5490 0.6780 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   13.0742(8)
_cell_length_b                   15.6117(12)
_cell_length_c                   17.5354(11)
_cell_angle_alpha                82.851(6)
_cell_angle_beta                 68.389(6)
_cell_angle_gamma                77.788(6)
_cell_volume                     3248.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7582
_cell_measurement_theta_min      4.1470
_cell_measurement_theta_max      71.4870

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1405.2
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_min  0.5179
_exptl_absorpt_correction_T_max  0.6442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23807
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.70
_diffrn_reflns_theta_max         72.87
_reflns_number_total             12617
_reflns_number_gt                9048
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
     The N₂Ph group at C(15) is disordered equally between orientations 
 A and B, in both cases the Ph ring was refined as a rigid body. The structures 
 contains infinite channels filled with DCM of crystallization. There are 
 3 symmetrically independent positions of DCM molecules, A, B and C, with 
 occupancies of 0.67, 0.33 and 0.2. Adjacent positions A and B cannot be 
 occupied simultaneously, due to short intermolecular contacts. Other 
 constraints and restraints used include:  
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1A-C1A ∼ Cl2A-C1A
 with sigma of 0.02
 Cl1B-C1B ∼ Cl2B-C1B
 with sigma of 0.02
 Cl2C-C1C ∼ Cl1C-C1C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C30B) = Uanis(C30A)
Uiso(N3A) = Uiso(N3B)
Uiso(N2A) = Uiso(N2B)
Uanis(C35A) = Uanis(C35B)
Uanis(C31B) = Uanis(C31A)
Uiso(C33A) = Uiso(C33B)
Uanis(C34B) = Uanis(C34A)
Uanis(C32A) = Uanis(C32B)
Uanis(C31A) = Uanis(C31B)
4. Others
 Fixed Sof: N2A(0.5) N3A(0.5) N2B(0.5) N3B(0.5) C30A(0.5) C31A(0.5) H31A(0.5)
 C32A(0.5) H32A(0.5) C33A(0.5) H33A(0.5) C34A(0.5) H34A(0.5) C35A(0.5)
 H35A(0.5) C30B(0.5) C31B(0.5) H31B(0.5) C32B(0.5) H32B(0.5) C33B(0.5)
 H33B(0.5) C34B(0.5) H34B(0.5) C35B(0.5) H35B(0.5) Cl1A(0.67) Cl2A(0.67)
 C1A(0.67) H1AA(0.67) H1AB(0.67) Cl1B(0.33) Cl2B(0.33) C1B(0.33) H1BA(0.33)
 H1BB(0.33) Cl1C(0.2) Cl2C(0.2) C1C(0.2) H1CA(0.2) H1CB(0.2)
5.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17), C20(H20), C21(H21),
 C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31A(H31A),
 C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C31B(H31B), C32B(H32B),
 C33B(H33B), C34B(H34B), C35B(H35B), C39(H39), C42(H42), C43(H43), C45(H45),
 C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C57(H57), C58(H58), C60(H60),
  C62(H62), C63(H63), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70)
5.c Fitted hexagon refined as free rotating group:
 C30A(C31A,C32A,C33A,C34A,C35A), C30B(C31B,C32B,C33B,C34B,C35B)
5.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C38(H38A,H38B,H38C),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C)
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1420P)²+1.5000P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12617
_refine_ls_number_parameters     850
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_gt          0.2216
_refine_ls_wR_factor_ref         0.2456
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.036
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.16737(4) 0.37557(4) 0.82851(3) 0.05210(19) Uani 1 1 d . . . . .
Zn2 Zn 0.72795(5) 0.02463(4) 0.65232(4) 0.0579(2) Uani 1 1 d . . . . .
O1 O 0.2290(3) 0.2531(2) 0.83074(18) 0.0580(7) Uani 1 1 d . . . . .
O2 O 0.2159(2) 0.4279(2) 0.71918(17) 0.0581(8) Uani 1 1 d . . . . .
O3 O 0.6019(3) 0.1100(2) 0.6454(2) 0.0661(9) Uani 1 1 d . . . . .
O4 O 0.6827(3) -0.0428(2) 0.7538(2) 0.0743(10) Uani 1 1 d . . . . .
N1 N 0.2335(3) 0.4068(2) 0.9063(2) 0.0510(8) Uani 1 1 d . . . . .
N2A N 0.5711(7) 0.0732(6) 0.9296(5) 0.0526(13) Uiso 0.5 1 d . . P A 1
N3A N 0.5987(7) 0.1100(5) 0.9823(6) 0.0622(13) Uiso 0.5 1 d . . P A 1
N2B N 0.5828(7) 0.1066(5) 0.9441(5) 0.0526(13) Uiso 0.5 1 d . . P A 2
N3B N 0.6203(7) 0.0324(6) 0.9318(5) 0.0622(13) Uiso 0.5 1 d . . P A 2
N4 N 0.0045(3) 0.4261(2) 0.85464(19) 0.0464(7) Uani 1 1 d . . . . .
N5 N -0.0448(3) 0.6072(3) 0.5433(2) 0.0563(9) Uani 1 1 d . . . . .
N6 N 0.0057(3) 0.6322(3) 0.4705(2) 0.0580(9) Uani 1 1 d . . . . .
N7 N 0.8314(3) 0.1102(2) 0.6291(2) 0.0527(8) Uani 1 1 d . . . . .
N8 N 0.5636(3) 0.4722(3) 0.6245(2) 0.0622(10) Uani 1 1 d . . . . .
N9 N 0.4790(3) 0.5154(3) 0.6128(2) 0.0626(10) Uani 1 1 d . . . . .
N10 N 0.7973(3) -0.0788(2) 0.5818(2) 0.0523(8) Uani 1 1 d . . . . .
N11 N 0.6896(3) -0.4001(2) 0.7995(2) 0.0579(9) Uani 1 1 d . . . . .
N12 N 0.6467(3) -0.4309(3) 0.8718(2) 0.0596(9) Uani 1 1 d . . . . .
C1 C -0.1170(3) 0.5099(3) 0.9733(2) 0.0482(9) Uani 1 1 d . . . . .
C2 C 0.1931(3) 0.4888(3) 0.9455(3) 0.0517(10) Uani 1 1 d . . . . .
C3 C 0.2238(4) 0.5655(3) 0.9014(3) 0.0565(10) Uani 1 1 d . . . . .
C4 C 0.1777(4) 0.6438(3) 0.9397(3) 0.0586(11) Uani 1 1 d . . . . .
H4 H 0.1983 0.6965 0.9101 0.070 Uiso 1 1 calc R . . . .
C5 C -0.1026(4) 0.3516(3) 0.9806(3) 0.0532(10) Uani 1 1 d . . . . .
C6 C -0.0749(3) 0.4295(3) 0.9381(2) 0.0491(9) Uani 1 1 d . . . . .
C7 C -0.0826(4) 0.5940(3) 0.9283(3) 0.0545(10) Uani 1 1 d . . . . .
H7A H -0.1387 0.6245 0.9047 0.082 Uiso 1 1 calc GR . . . .
H7B H -0.0099 0.5804 0.8841 0.082 Uiso 1 1 calc GR . . . .
H7C H -0.0769 0.6317 0.9667 0.082 Uiso 1 1 calc GR . . . .
C8 C 0.3096(5) 0.5624(4) 0.8149(3) 0.0746(15) Uani 1 1 d . . . . .
H8A H 0.3820 0.5305 0.8164 0.112 Uiso 1 1 calc GR . . . .
H8B H 0.3168 0.6223 0.7921 0.112 Uiso 1 1 calc GR . . . .
H8C H 0.2854 0.5323 0.7804 0.112 Uiso 1 1 calc GR . . . .
C9 C -0.0586(4) 0.2652(3) 0.9402(3) 0.0672(13) Uani 1 1 d . . . . .
H9A H -0.0847 0.2179 0.9805 0.101 Uiso 1 1 calc GR . . . .
H9B H 0.0233 0.2549 0.9189 0.101 Uiso 1 1 calc GR . . . .
H9C H -0.0857 0.2666 0.8948 0.101 Uiso 1 1 calc GR . . . .
C10 C 0.3081(3) 0.3515(3) 0.9266(3) 0.0563(10) Uani 1 1 d . . . . .
H10 H 0.3371 0.3711 0.9623 0.068 Uiso 1 1 calc R . . . .
C11 C 0.3524(3) 0.2631(3) 0.9010(3) 0.0557(11) Uani 1 1 d . . . . .
C12 C 0.3114(3) 0.2189(3) 0.8551(2) 0.0534(10) Uani 1 1 d . . . . .
C13 C 0.3652(4) 0.1312(3) 0.8372(3) 0.0626(12) Uani 1 1 d . . . . .
H13 H 0.3406 0.0998 0.8061 0.075 Uiso 1 1 calc R . . . .
C14 C 0.4499(4) 0.0902(3) 0.8622(3) 0.0648(13) Uani 1 1 d . . . . .
H14 H 0.4836 0.0314 0.8481 0.078 Uiso 1 1 calc R . . . .
C15 C 0.4890(4) 0.1328(4) 0.9085(3) 0.0691(14) Uani 1 1 d . . . . .
C16 C 0.4399(4) 0.2185(4) 0.9270(3) 0.0643(12) Uani 1 1 d . . . . .
H16 H 0.4661 0.2483 0.9583 0.077 Uiso 1 1 calc R . . . .
C17 C -0.0309(3) 0.4682(3) 0.7979(2) 0.0480(9) Uani 1 1 d . . . . .
H17 H -0.1093 0.4884 0.8138 0.058 Uiso 1 1 calc R . . . .
C18 C 0.0340(3) 0.4881(3) 0.7138(2) 0.0482(9) Uani 1 1 d . . . . .
C19 C 0.1525(3) 0.4685(3) 0.6795(3) 0.0522(10) Uani 1 1 d . . . . .
C20 C 0.2047(4) 0.4964(3) 0.5964(3) 0.0588(11) Uani 1 1 d . . . . .
H20 H 0.2839 0.4841 0.5721 0.071 Uiso 1 1 calc R . . . .
C21 C 0.1433(4) 0.5406(3) 0.5504(3) 0.0590(11) Uani 1 1 d . . . . .
H21 H 0.1806 0.5579 0.4947 0.071 Uiso 1 1 calc R . . . .
C22 C 0.0256(4) 0.5609(3) 0.5844(3) 0.0525(10) Uani 1 1 d . . . . .
C23 C -0.0261(4) 0.5330(3) 0.6654(3) 0.0525(10) Uani 1 1 d . . . . .
H23 H -0.1055 0.5449 0.6886 0.063 Uiso 1 1 calc R . . . .
C24 C -0.0694(4) 0.6780(3) 0.4299(3) 0.0581(11) Uani 1 1 d . . . . .
C25 C -0.0164(5) 0.7075(3) 0.3490(3) 0.0664(12) Uani 1 1 d . . . . .
H25 H 0.0628 0.6953 0.3243 0.080 Uiso 1 1 calc R . . . .
C26 C -0.0818(5) 0.7553(4) 0.3047(3) 0.0722(14) Uani 1 1 d . . . . .
H26 H -0.0471 0.7765 0.2499 0.087 Uiso 1 1 calc R . . . .
C27 C -0.1944(6) 0.7710(4) 0.3403(4) 0.0778(15) Uani 1 1 d . . . . .
H27 H -0.2381 0.8039 0.3101 0.093 Uiso 1 1 calc R . . . .
C28 C -0.2475(5) 0.7402(4) 0.4200(3) 0.0737(14) Uani 1 1 d . . . . .
H28 H -0.3268 0.7516 0.4439 0.088 Uiso 1 1 calc R . . . .
C29 C -0.1843(5) 0.6930(4) 0.4642(3) 0.0664(12) Uani 1 1 d . . . . .
H29 H -0.2201 0.6708 0.5185 0.080 Uiso 1 1 calc R . . . .
C30A C 0.6902(6) 0.0581(5) 1.0007(5) 0.072(3) Uani 0.5 1 d . . P A 1
C31A C 0.7125(7) 0.0895(5) 1.0627(5) 0.089(3) Uani 0.5 1 d G . P A 1
H31A H 0.6680 0.1417 1.0883 0.107 Uiso 0.5 1 calc R . P A 1
C32A C 0.7999(8) 0.0444(6) 1.0873(6) 0.113(6) Uani 0.5 1 d G . P A 1
H32A H 0.8151 0.0658 1.1296 0.136 Uiso 0.5 1 calc R . P A 1
C33A C 0.8649(7) -0.0320(6) 1.0498(6) 0.082(2) Uiso 0.5 1 d G . P A 1
H33A H 0.9247 -0.0628 1.0666 0.099 Uiso 0.5 1 calc R . P A 1
C34A C 0.8426(7) -0.0634(5) 0.9878(5) 0.089(3) Uani 0.5 1 d G . P A 1
H34A H 0.8871 -0.1156 0.9622 0.106 Uiso 0.5 1 calc R . P A 1
C35A C 0.7553(7) -0.0183(6) 0.9633(5) 0.082(3) Uani 0.5 1 d G . P A 1
H35A H 0.7400 -0.0397 0.9209 0.099 Uiso 0.5 1 calc R . P A 1
C30B C 0.7105(6) 0.0062(5) 0.9619(5) 0.072(3) Uani 0.5 1 d . . P A 2
C31B C 0.7386(8) 0.0575(4) 1.0079(6) 0.089(3) Uani 0.5 1 d G . P A 2
H31B H 0.6970 0.1148 1.0209 0.107 Uiso 0.5 1 calc R . P A 2
C32B C 0.8275(8) 0.0249(5) 1.0350(6) 0.113(6) Uani 0.5 1 d G . P A 2
H32B H 0.8468 0.0599 1.0664 0.136 Uiso 0.5 1 calc R . P A 2
C33B C 0.8884(7) -0.0591(6) 1.0160(6) 0.082(2) Uiso 0.5 1 d G . P A 2
H33B H 0.9491 -0.0814 1.0345 0.099 Uiso 0.5 1 calc R . P A 2
C34B C 0.8602(7) -0.1103(5) 0.9700(6) 0.089(3) Uani 0.5 1 d G . P A 2
H34B H 0.9018 -0.1677 0.9570 0.106 Uiso 0.5 1 calc R . P A 2
C35B C 0.7713(7) -0.0777(5) 0.9429(5) 0.082(3) Uani 0.5 1 d G . P A 2
H35B H 0.7520 -0.1128 0.9115 0.099 Uiso 0.5 1 calc R . P A 2
C36 C 0.9509(3) 0.0845(3) 0.6062(2) 0.0500(9) Uani 1 1 d . . . . .
C37 C 0.9963(4) 0.0486(3) 0.6659(3) 0.0588(11) Uani 1 1 d . . . . .
C38 C 0.9228(5) 0.0390(4) 0.7546(3) 0.0763(15) Uani 1 1 d . . . . .
H38A H 0.8835 0.0971 0.7749 0.114 Uiso 1 1 calc GR . . . .
H38B H 0.9690 0.0114 0.7872 0.114 Uiso 1 1 calc GR . . . .
H38C H 0.8681 0.0025 0.7595 0.114 Uiso 1 1 calc GR . . . .
C39 C 0.7957(4) 0.1927(3) 0.6230(2) 0.0529(10) Uani 1 1 d . . . . .
H39 H 0.8500 0.2293 0.6101 0.063 Uiso 1 1 calc R . . . .
C40 C 0.6839(4) 0.2367(3) 0.6333(3) 0.0553(10) Uani 1 1 d . . . . .
C41 C 0.5936(4) 0.1944(3) 0.6435(3) 0.0553(10) Uani 1 1 d . . . . .
C42 C 0.4902(4) 0.2488(3) 0.6521(3) 0.0626(12) Uani 1 1 d . . . . .
H42 H 0.4270 0.2223 0.6621 0.075 Uiso 1 1 calc R . . . .
C43 C 0.4766(4) 0.3383(3) 0.6466(3) 0.0608(11) Uani 1 1 d . . . . .
H43 H 0.4052 0.3723 0.6517 0.073 Uiso 1 1 calc R . . . .
C44 C 0.5669(4) 0.3804(3) 0.6334(3) 0.0589(11) Uani 1 1 d . . . . .
C45 C 0.6680(4) 0.3289(3) 0.6283(3) 0.0582(11) Uani 1 1 d . . . . .
H45 H 0.7293 0.3565 0.6213 0.070 Uiso 1 1 calc R . . . .
C46 C 0.4749(4) 0.6070(3) 0.6058(3) 0.0614(12) Uani 1 1 d . . . . .
C47 C 0.3975(5) 0.6585(4) 0.5744(3) 0.0724(14) Uani 1 1 d . . . . .
H47 H 0.3503 0.6312 0.5589 0.087 Uiso 1 1 calc R . . . .
C48 C 0.3882(5) 0.7462(4) 0.5655(4) 0.0778(15) Uani 1 1 d . . . . .
H48 H 0.3377 0.7799 0.5410 0.093 Uiso 1 1 calc R . . . .
C49 C 0.4502(6) 0.7863(4) 0.5912(5) 0.094(2) Uani 1 1 d . . . . .
H49 H 0.4435 0.8483 0.5848 0.113 Uiso 1 1 calc R . . . .
C50 C 0.5234(6) 0.7378(4) 0.6266(6) 0.112(3) Uani 1 1 d . . . . .
H50 H 0.5653 0.7666 0.6462 0.135 Uiso 1 1 calc R . . . .
C51 C 0.5361(5) 0.6485(4) 0.6339(5) 0.0897(19) Uani 1 1 d . . . . .
H51 H 0.5870 0.6152 0.6582 0.108 Uiso 1 1 calc R . . . .
C52 C 0.8683(3) -0.0707(3) 0.4969(2) 0.0496(9) Uani 1 1 d . . . . .
C53 C 0.9831(3) -0.0963(3) 0.4764(2) 0.0488(9) Uani 1 1 d . . . . .
C54 C 1.0352(3) -0.1330(3) 0.5402(2) 0.0528(10) Uani 1 1 d . . . . .
H54A H 1.0432 -0.1971 0.5447 0.079 Uiso 1 1 calc GR . . . .
H54B H 0.9873 -0.1091 0.5934 0.079 Uiso 1 1 calc GR . . . .
H54C H 1.1091 -0.1167 0.5239 0.079 Uiso 1 1 calc GR . . . .
C55 C 0.8186(4) -0.0347(3) 0.4387(3) 0.0543(10) Uani 1 1 d . . . . .
C56 C 0.6940(4) -0.0123(4) 0.4625(3) 0.0691(13) Uani 1 1 d . . . . .
H56A H 0.6615 -0.0648 0.4869 0.104 Uiso 1 1 calc GR . . . .
H56B H 0.6748 0.0091 0.4137 0.104 Uiso 1 1 calc GR . . . .
H56C H 0.6642 0.0334 0.5026 0.104 Uiso 1 1 calc GR . . . .
C57 C 0.8884(4) -0.0248(3) 0.3582(3) 0.0599(11) Uani 1 1 d . . . . .
H57 H 0.8562 -0.0009 0.3179 0.072 Uiso 1 1 calc R . . . .
C58 C 0.7922(3) -0.1579(3) 0.6128(2) 0.0487(9) Uani 1 1 d . . . . .
H58 H 0.8304 -0.2037 0.5760 0.058 Uiso 1 1 calc R . . . .
C59 C 0.7347(3) -0.1843(3) 0.6971(2) 0.0519(10) Uani 1 1 d . . . . .
C60 C 0.7349(3) -0.2742(3) 0.7134(2) 0.0526(10) Uani 1 1 d . . . . .
H60 H 0.7724 -0.3128 0.6697 0.063 Uiso 1 1 calc R . . . .
C61 C 0.6820(4) -0.3085(3) 0.7914(3) 0.0569(11) Uani 1 1 d . . . . .
C62 C 0.6271(5) -0.2507(3) 0.8546(3) 0.0726(14) Uani 1 1 d . . . . .
H62 H 0.5879 -0.2730 0.9080 0.087 Uiso 1 1 calc R . . . .
C63 C 0.6284(5) -0.1645(4) 0.8415(3) 0.0774(16) Uani 1 1 d . . . . .
H63 H 0.5921 -0.1275 0.8865 0.093 Uiso 1 1 calc R . . . .
C64 C 0.6820(4) -0.1264(3) 0.7627(3) 0.0617(12) Uani 1 1 d . . . . .
C65 C 0.6553(4) -0.5235(3) 0.8774(3) 0.0600(11) Uani 1 1 d . . . . .
C66 C 0.6872(6) -0.5745(4) 0.8096(4) 0.0834(17) Uani 1 1 d . . . . .
H66 H 0.7014 -0.5481 0.7557 0.100 Uiso 1 1 calc R . . . .
C67 C 0.6972(6) -0.6628(4) 0.8230(4) 0.0924(19) Uani 1 1 d . . . . .
H67 H 0.7186 -0.6981 0.7773 0.111 Uiso 1 1 calc R . . . .
C68 C 0.6776(6) -0.7032(4) 0.8998(5) 0.0876(18) Uani 1 1 d . . . . .
H68 H 0.6870 -0.7653 0.9066 0.105 Uiso 1 1 calc R . . . .
C69 C 0.6447(5) -0.6537(4) 0.9659(4) 0.0769(15) Uani 1 1 d . . . . .
H69 H 0.6300 -0.6811 1.0194 0.092 Uiso 1 1 calc R . . . .
C70 C 0.6328(4) -0.5634(4) 0.9552(3) 0.0695(13) Uani 1 1 d . . . . .
H70 H 0.6090 -0.5286 1.0015 0.083 Uiso 1 1 calc R . . . .
Cl1A Cl -0.0299(3) 0.7548(3) 0.7505(2) 0.1389(14) Uani 0.67 1 d . . P B 1
Cl2A Cl 0.1548(4) 0.8113(3) 0.7729(3) 0.1413(13) Uani 0.67 1 d . . P B 1
C1A C 0.1141(10) 0.7300(9) 0.7301(10) 0.127(5) Uani 0.67 1 d . . P B 1
H1AA H 0.1547 0.7293 0.6700 0.152 Uiso 0.67 1 calc R . P B 1
H1AB H 0.1338 0.6710 0.7546 0.152 Uiso 0.67 1 calc R . P B 1
Cl1B Cl 0.2791(11) 0.8524(8) 0.7833(8) 0.213(5) Uani 0.33 1 d . . P C 2
Cl2B Cl 0.4615(6) 0.9554(5) 0.6941(5) 0.124(2) Uani 0.33 1 d . . P C 2
C1B C 0.409(3) 0.876(3) 0.771(3) 0.222(19) Uiso 0.33 1 d . . P C 2
H1BA H 0.4647 0.8203 0.7597 0.266 Uiso 0.33 1 calc R . P C 2
H1BB H 0.4048 0.8949 0.8243 0.266 Uiso 0.33 1 calc R . P C 2
Cl1C Cl -0.007(3) 0.8134(10) 0.8300(13) 0.265(14) Uani 0.2 1 d . . P D 3
Cl2C Cl 0.0723(13) 0.7018(9) 0.7071(8) 0.130(4) Uiso 0.2 1 d . . P D 3
C1C C 0.111(4) 0.800(3) 0.729(2) 0.120(14) Uiso 0.2 1 d . . P D 3
H1CA H 0.1054 0.8496 0.6886 0.144 Uiso 0.2 1 calc R . P D 3
H1CB H 0.1856 0.7883 0.7339 0.144 Uiso 0.2 1 calc R . P D 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 1.913(3) . ?
Zn1 O2 1.918(3) . ?
Zn1 N1 2.014(4) . ?
Zn1 N4 2.007(3) . ?
Zn2 O3 1.920(3) . ?
Zn2 O4 1.910(3) . ?
Zn2 N7 2.000(4) . ?
Zn2 N10 2.003(4) . ?
O1 C12 1.291(5) . ?
O2 C19 1.291(5) . ?
O3 C41 1.296(5) . ?
O4 C64 1.296(6) . ?
N1 C2 1.434(6) . ?
N1 C10 1.282(5) . ?
N2A N3A 1.335(11) . ?
N2A C15 1.392(9) . ?
N3A C30A 1.415(10) . ?
N2B N3B 1.171(12) . ?
N2B C15 1.533(10) . ?
N3B C30B 1.427(10) . ?
N4 C6 1.448(5) . ?
N4 C17 1.299(5) . ?
N5 N6 1.259(5) . ?
N5 C22 1.402(5) . ?
N6 C24 1.440(6) . ?
N7 C36 1.441(5) . ?
N7 C39 1.279(5) . ?
N8 N9 1.241(5) . ?
N8 C44 1.415(6) . ?
N9 C46 1.411(6) . ?
N10 C52 1.442(5) . ?
N10 C58 1.290(5) . ?
N11 N12 1.261(5) . ?
N11 C61 1.406(6) . ?
N12 C65 1.419(6) . ?
C1 C2 1.405(5) 2_567 ?
C1 C6 1.382(6) . ?
C1 C7 1.511(6) . ?
C2 C1 1.405(5) 2_567 ?
C2 C3 1.392(6) . ?
C3 C4 1.379(7) . ?
C3 C8 1.518(6) . ?
C4 C5 1.382(6) 2_567 ?
C5 C4 1.382(6) 2_567 ?
C5 C6 1.389(6) . ?
C5 C9 1.503(7) . ?
C10 C11 1.438(7) . ?
C11 C12 1.423(7) . ?
C11 C16 1.404(6) . ?
C12 C13 1.417(6) . ?
C13 C14 1.347(7) . ?
C14 C15 1.396(8) . ?
C15 C16 1.377(7) . ?
C17 C18 1.437(5) . ?
C18 C19 1.418(5) . ?
C18 C23 1.393(6) . ?
C19 C20 1.420(6) . ?
C20 C21 1.369(6) . ?
C21 C22 1.410(6) . ?
C22 C23 1.389(6) . ?
C24 C25 1.397(6) . ?
C24 C29 1.377(7) . ?
C25 C26 1.402(7) . ?
C26 C27 1.350(8) . ?
C27 C28 1.388(8) . ?
C28 C29 1.378(7) . ?
C30A C31A 1.3900 . ?
C30A C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C30B C31B 1.3900 . ?
C30B C35B 1.3900 . ?
C31B C32B 1.3900 . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C34B C35B 1.3900 . ?
C36 C37 1.390(6) . ?
C36 C53 1.400(5) 2_756 ?
C37 C38 1.506(6) . ?
C37 C57 1.386(7) 2_756 ?
C39 C40 1.432(6) . ?
C40 C41 1.416(6) . ?
C40 C45 1.407(6) . ?
C41 C42 1.404(6) . ?
C42 C43 1.366(7) . ?
C43 C44 1.404(7) . ?
C44 C45 1.372(6) . ?
C46 C47 1.390(7) . ?
C46 C51 1.375(8) . ?
C47 C48 1.343(8) . ?
C48 C49 1.345(9) . ?
C49 C50 1.374(9) . ?
C50 C51 1.363(8) . ?
C52 C53 1.388(6) . ?
C52 C55 1.403(6) . ?
C53 C36 1.400(5) 2_756 ?
C53 C54 1.510(6) . ?
C55 C56 1.499(6) . ?
C55 C57 1.380(6) . ?
C57 C37 1.386(7) 2_756 ?
C58 C59 1.443(5) . ?
C59 C60 1.396(6) . ?
C59 C64 1.423(6) . ?
C60 C61 1.384(6) . ?
C61 C62 1.394(7) . ?
C62 C63 1.340(7) . ?
C63 C64 1.419(6) . ?
C65 C66 1.398(8) . ?
C65 C70 1.380(6) . ?
C66 C67 1.357(8) . ?
C67 C68 1.371(8) . ?
C68 C69 1.357(9) . ?
C69 C70 1.382(8) . ?
Cl1A C1A 1.747(11) . ?
Cl2A C1A 1.810(13) . ?
Cl1B C1B 1.75(3) . ?
Cl2B C1B 1.76(3) . ?
Cl1C C1C 1.87(4) . ?
Cl2C C1C 1.83(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 111.47(13) . . ?
O1 Zn1 N1 95.25(14) . . ?
O1 Zn1 N4 125.14(14) . . ?
O2 Zn1 N1 116.46(14) . . ?
O2 Zn1 N4 95.65(12) . . ?
N4 Zn1 N1 114.40(14) . . ?
O3 Zn2 N7 95.74(14) . . ?
O3 Zn2 N10 123.97(16) . . ?
O4 Zn2 O3 108.91(15) . . ?
O4 Zn2 N7 122.89(17) . . ?
O4 Zn2 N10 95.53(14) . . ?
N7 Zn2 N10 112.13(14) . . ?
C12 O1 Zn1 125.0(3) . . ?
C19 O2 Zn1 126.3(3) . . ?
C41 O3 Zn2 125.6(3) . . ?
C64 O4 Zn2 126.5(3) . . ?
C2 N1 Zn1 121.2(3) . . ?
C10 N1 Zn1 121.0(3) . . ?
C10 N1 C2 117.6(4) . . ?
N3A N2A C15 108.4(8) . . ?
N2A N3A C30A 112.7(8) . . ?
N3B N2B C15 107.3(9) . . ?
N2B N3B C30B 108.9(8) . . ?
C6 N4 Zn1 122.2(2) . . ?
C17 N4 Zn1 120.4(3) . . ?
C17 N4 C6 116.7(3) . . ?
N6 N5 C22 114.4(4) . . ?
N5 N6 C24 112.7(4) . . ?
C36 N7 Zn2 123.4(3) . . ?
C39 N7 Zn2 120.6(3) . . ?
C39 N7 C36 115.4(4) . . ?
N9 N8 C44 114.3(4) . . ?
N8 N9 C46 114.0(4) . . ?
C52 N10 Zn2 122.3(3) . . ?
C58 N10 Zn2 121.3(3) . . ?
C58 N10 C52 115.8(3) . . ?
N12 N11 C61 115.2(4) . . ?
N11 N12 C65 113.6(4) . . ?
C2 C1 C7 120.0(4) 2_567 . ?
C6 C1 C2 117.5(4) . 2_567 ?
C6 C1 C7 122.5(4) . . ?
C1 C2 N1 118.5(4) 2_567 . ?
C3 C2 N1 119.9(4) . . ?
C3 C2 C1 121.5(4) . 2_567 ?
C2 C3 C8 120.7(4) . . ?
C4 C3 C2 118.2(4) . . ?
C4 C3 C8 121.0(4) . . ?
C3 C4 C5 122.4(4) . 2_567 ?
C4 C5 C6 117.8(4) 2_567 . ?
C4 C5 C9 120.5(4) 2_567 . ?
C6 C5 C9 121.6(4) . . ?
C1 C6 N4 118.7(4) . . ?
C1 C6 C5 122.5(4) . . ?
C5 C6 N4 118.8(4) . . ?
N1 C10 C11 126.9(4) . . ?
C12 C11 C10 124.8(4) . . ?
C16 C11 C10 115.5(5) . . ?
C16 C11 C12 119.6(4) . . ?
O1 C12 C11 124.4(4) . . ?
O1 C12 C13 119.4(4) . . ?
C13 C12 C11 116.2(4) . . ?
C14 C13 C12 122.9(5) . . ?
C13 C14 C15 121.0(5) . . ?
N2A C15 C14 108.2(6) . . ?
C14 C15 N2B 133.9(5) . . ?
C16 C15 N2A 133.4(6) . . ?
C16 C15 N2B 107.7(6) . . ?
C16 C15 C14 118.3(4) . . ?
C15 C16 C11 121.9(5) . . ?
N4 C17 C18 128.0(4) . . ?
C19 C18 C17 124.6(4) . . ?
C23 C18 C17 115.9(4) . . ?
C23 C18 C19 119.5(4) . . ?
O2 C19 C18 124.4(4) . . ?
O2 C19 C20 117.8(4) . . ?
C18 C19 C20 117.8(4) . . ?
C21 C20 C19 121.4(4) . . ?
C20 C21 C22 121.0(4) . . ?
N5 C22 C21 125.6(4) . . ?
C23 C22 N5 116.5(4) . . ?
C23 C22 C21 117.9(4) . . ?
C22 C23 C18 122.4(4) . . ?
C25 C24 N6 114.4(4) . . ?
C29 C24 N6 125.3(4) . . ?
C29 C24 C25 120.2(4) . . ?
C24 C25 C26 119.0(5) . . ?
C27 C26 C25 119.8(5) . . ?
C26 C27 C28 121.4(5) . . ?
C29 C28 C27 119.5(6) . . ?
C24 C29 C28 120.0(5) . . ?
C31A C30A N3A 114.1(7) . . ?
C31A C30A C35A 120.0 . . ?
C35A C30A N3A 125.9(7) . . ?
C30A C31A C32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C34A C35A C30A 120.0 . . ?
C31B C30B N3B 124.8(6) . . ?
C31B C30B C35B 120.0 . . ?
C35B C30B N3B 115.2(6) . . ?
C32B C31B C30B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C34B C35B C30B 120.0 . . ?
C37 C36 N7 119.5(4) . . ?
C37 C36 C53 122.5(4) . 2_756 ?
C53 C36 N7 117.9(4) 2_756 . ?
C36 C37 C38 121.0(4) . . ?
C57 C37 C36 118.0(4) 2_756 . ?
C57 C37 C38 121.0(4) 2_756 . ?
N7 C39 C40 128.0(4) . . ?
C41 C40 C39 124.9(4) . . ?
C45 C40 C39 115.3(4) . . ?
C45 C40 C41 119.7(4) . . ?
O3 C41 C40 123.9(4) . . ?
O3 C41 C42 119.5(4) . . ?
C42 C41 C40 116.7(4) . . ?
C43 C42 C41 122.7(5) . . ?
C42 C43 C44 120.7(4) . . ?
C43 C44 N8 125.8(4) . . ?
C45 C44 N8 116.3(4) . . ?
C45 C44 C43 117.9(4) . . ?
C44 C45 C40 122.3(5) . . ?
C47 C46 N9 117.4(5) . . ?
C51 C46 N9 124.3(4) . . ?
C51 C46 C47 118.2(5) . . ?
C48 C47 C46 121.4(6) . . ?
C47 C48 C49 120.0(6) . . ?
C48 C49 C50 120.2(6) . . ?
C51 C50 C49 120.4(7) . . ?
C50 C51 C46 119.7(6) . . ?
C53 C52 N10 118.7(4) . . ?
C53 C52 C55 122.7(4) . . ?
C55 C52 N10 118.6(4) . . ?
C36 C53 C54 121.2(4) 2_756 . ?
C52 C53 C36 116.8(4) . 2_756 ?
C52 C53 C54 122.0(4) . . ?
C52 C55 C56 121.0(4) . . ?
C57 C55 C52 117.6(4) . . ?
C57 C55 C56 121.3(4) . . ?
C55 C57 C37 122.4(4) . 2_756 ?
N10 C58 C59 127.1(4) . . ?
C60 C59 C58 115.6(4) . . ?
C60 C59 C64 119.5(4) . . ?
C64 C59 C58 124.9(4) . . ?
C61 C60 C59 121.7(4) . . ?
C60 C61 N11 115.9(4) . . ?
C60 C61 C62 118.3(4) . . ?
C62 C61 N11 125.8(4) . . ?
C63 C62 C61 121.4(4) . . ?
C62 C63 C64 122.2(5) . . ?
O4 C64 C59 123.5(4) . . ?
O4 C64 C63 119.7(4) . . ?
C63 C64 C59 116.8(4) . . ?
C66 C65 N12 123.8(4) . . ?
C70 C65 N12 116.4(5) . . ?
C70 C65 C66 119.8(5) . . ?
C67 C66 C65 118.0(5) . . ?
C66 C67 C68 122.6(6) . . ?
C69 C68 C67 119.5(6) . . ?
C68 C69 C70 119.8(5) . . ?
C65 C70 C69 120.2(6) . . ?
Cl1A C1A Cl2A 109.6(9) . . ?
Cl1B C1B Cl2B 117(3) . . ?
Cl2C C1C Cl1C 93(3) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        72.87
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 941802'

