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

#######################################################################
#
#                 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_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H71 Cl4 N34 O29 Zn'
_chemical_formula_weight         1999.75

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   17.6178(9)
_cell_length_b                   18.0031(10)
_cell_length_c                   18.3649(10)
_cell_angle_alpha                88.054(2)
_cell_angle_beta                 64.192(2)
_cell_angle_gamma                73.825(2)
_cell_volume                     5010.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17697
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2058
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53099
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.02
_reflns_number_total             17384
_reflns_number_gt                10556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17384
_refine_ls_number_parameters     1173
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.2327
_refine_ls_R_factor_gt           0.1745
_refine_ls_wR_factor_ref         0.4861
_refine_ls_wR_factor_gt          0.4447
_refine_ls_goodness_of_fit_ref   1.809
_refine_ls_restrained_S_all      1.809
_refine_ls_shift/su_max          0.002
_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
C60 C 0.6156(19) 0.923(2) 0.912(3) 0.36(3) Uiso 1 1 d D . .
H60A H 0.6405 0.8696 0.9196 0.428 Uiso 1 1 calc R . .
H60B H 0.5963 0.9190 0.8706 0.428 Uiso 1 1 calc R . .
C61 C 0.52(2) 0.952(5) 0.99(2) 2.0(4) Uiso 1 1 d D . .
H61A H 0.5341 0.9378 1.0416 2.400 Uiso 1 1 calc R . .
H61B H 0.4822 0.9258 0.9941 2.400 Uiso 1 1 calc R . .
C63 C 1.111(2) 0.5159(14) 1.052(2) 0.192(12) Uiso 1 1 d D . .
H63A H 1.1565 0.4813 1.0633 0.230 Uiso 1 1 calc R . .
H63B H 1.1193 0.5014 0.9976 0.230 Uiso 1 1 calc R . .
C64 C 1.013(2) 0.5250(17) 1.121(2) 0.236(17) Uiso 1 1 d D . .
H64A H 1.0012 0.5544 1.1700 0.284 Uiso 1 1 calc R . .
H64B H 0.9692 0.5497 1.1024 0.284 Uiso 1 1 calc R . .
C65 C 1.017(2) 0.4365(16) 1.1343(18) 0.178(11) Uiso 1 1 d D . .
H65A H 0.9619 0.4337 1.1762 0.267 Uiso 1 1 calc R . .
H65B H 1.0633 0.4132 1.1502 0.267 Uiso 1 1 calc R . .
H65C H 1.0297 0.4091 1.0846 0.267 Uiso 1 1 calc R . .
O3W O 0.9798(9) 0.3914(6) 0.5224(7) 0.103(4) Uani 1 1 d . . .
O4W O 0.5132(11) 0.3442(10) 1.3648(18) 0.229(12) Uani 1 1 d . . .
O5W O 0.9579(16) 0.1679(12) 0.935(2) 0.277(16) Uani 1 1 d . . .
O6W O 1.2446(15) 0.1351(10) 0.7593(10) 0.207(11) Uani 1 1 d . . .
O7W O 0.885(2) -0.2472(10) 0.5294(18) 0.42(3) Uani 1 1 d . . .
O8W O 0.990(3) -0.0548(11) 0.956(4) 0.65(6) Uani 1 1 d . . .
O9W O 0.253(2) 0.1911(15) 0.5195(11) 0.37(3) Uani 1 1 d . . .
O10W O 1.044(2) 0.1948(13) 0.750(4) 0.49(4) Uani 1 1 d . . .
O15 O 0.5598(7) 0.2490(6) 0.7698(7) 0.082(3) Uani 1 1 d . . .
O16 O 1.1972(8) 0.6259(7) 0.7304(8) 0.097(3) Uani 1 1 d . . .
O13W O 1.251(2) 0.734(3) 0.767(3) 0.48(3) Uani 1 1 d . . .
O14W O 1.112(3) 0.1049(16) 0.842(3) 0.51(4) Uani 1 1 d . . .
O15W O 0.3962(5) 0.4605(5) 0.3497(5) 0.056(2) Uani 1 1 d . . .
O16W O 0.981(4) 0.114(5) 0.532(4) 1.23(15) Uani 1 1 d . . .
Cl2 Cl 0.21046(17) 0.66289(12) 0.40834(13) 0.0363(6) Uani 1 1 d . . .
Cl4 Cl 0.41538(18) 0.5356(2) 0.45628(16) 0.0595(9) Uani 1 1 d . . .
C1 C 1.3685(11) 0.3112(10) 0.7211(10) 0.091(5) Uani 1 1 d . . .
H1A H 1.4278 0.3017 0.6777 0.109 Uiso 1 1 calc R . .
H1B H 1.3552 0.2619 0.7296 0.109 Uiso 1 1 calc R . .
C2 C 1.3489(11) 0.5194(10) 0.7368(10) 0.079(4) Uani 1 1 d . . .
H2A H 1.3300 0.5750 0.7516 0.095 Uiso 1 1 calc R . .
H2B H 1.4086 0.5059 0.6936 0.095 Uiso 1 1 calc R . .
C3 C 1.3204(9) 0.4306(8) 0.6528(10) 0.070(4) Uani 1 1 d . . .
H3 H 1.3813 0.4200 0.6107 0.084 Uiso 1 1 calc R . .
C4 C 1.2365(9) 0.3443(9) 0.6957(9) 0.065(3) Uani 1 1 d . . .
C5 C 1.2293(10) 0.5563(9) 0.6962(10) 0.069(4) Uani 1 1 d . . .
C6 C 1.2549(10) 0.4498(10) 0.6154(9) 0.076(4) Uani 1 1 d . . .
H6 H 1.2840 0.4432 0.5558 0.091 Uiso 1 1 calc R . .
C7 C 1.1509(8) 0.3769(8) 0.6184(9) 0.066(4) Uani 1 1 d . . .
H7A H 1.1466 0.3245 0.6279 0.079 Uiso 1 1 calc R . .
H7B H 1.1805 0.3784 0.5600 0.079 Uiso 1 1 calc R . .
C8 C 1.1501(9) 0.5765(9) 0.6093(10) 0.075(4) Uani 1 1 d . . .
H8A H 1.1437 0.6311 0.6185 0.090 Uiso 1 1 calc R . .
H8B H 1.1793 0.5620 0.5511 0.090 Uiso 1 1 calc R . .
C9 C 1.0445(9) 0.5006(7) 0.6142(8) 0.059(3) Uani 1 1 d . . .
H9 H 1.0736 0.4929 0.5547 0.071 Uiso 1 1 calc R . .
C10 C 0.9875(8) 0.4094(7) 0.6954(8) 0.054(3) Uani 1 1 d . . .
C11 C 0.9442(9) 0.5267(7) 0.6475(8) 0.060(3) Uani 1 1 d . . .
H11 H 0.9266 0.5288 0.6034 0.071 Uiso 1 1 calc R . .
C12 C 0.9867(9) 0.6256(8) 0.6822(8) 0.063(3) Uani 1 1 d . . .
C13 C 0.8298(8) 0.4578(8) 0.7291(8) 0.064(3) Uani 1 1 d . . .
H13A H 0.8077 0.4746 0.6893 0.077 Uiso 1 1 calc R . .
H13B H 0.8344 0.4030 0.7331 0.077 Uiso 1 1 calc R . .
C14 C 0.8282(10) 0.6543(8) 0.7255(9) 0.077(4) Uani 1 1 d . . .
H14A H 0.8013 0.6531 0.6896 0.092 Uiso 1 1 calc R . .
H14B H 0.8296 0.7071 0.7319 0.092 Uiso 1 1 calc R . .
C15 C 0.7318(8) 0.4650(7) 0.8767(8) 0.054(3) Uani 1 1 d . . .
C16 C 0.7210(9) 0.5796(7) 0.8156(8) 0.061(3) Uani 1 1 d . . .
H16 H 0.6889 0.5910 0.7825 0.073 Uiso 1 1 calc R . .
C17 C 0.7484(9) 0.6760(7) 0.8732(9) 0.068(4) Uani 1 1 d . . .
C18 C 0.6572(8) 0.5955(7) 0.9083(7) 0.053(3) Uani 1 1 d . . .
H18 H 0.5958 0.6177 0.9178 0.064 Uiso 1 1 calc R . .
C19 C 0.6156(9) 0.5011(7) 1.0162(8) 0.062(3) Uani 1 1 d . . .
H19A H 0.5540 0.5251 1.0292 0.074 Uiso 1 1 calc R . .
H19B H 0.6257 0.4453 1.0153 0.074 Uiso 1 1 calc R . .
C20 C 0.6319(9) 0.6988(8) 1.0156(8) 0.066(4) Uani 1 1 d . . .
H20A H 0.6505 0.7452 1.0123 0.079 Uiso 1 1 calc R . .
H20B H 0.5709 0.7152 1.0246 0.079 Uiso 1 1 calc R . .
C21 C 0.6629(8) 0.4800(8) 1.1273(9) 0.057(3) Uani 1 1 d . . .
C22 C 0.5916(8) 0.6063(7) 1.1204(8) 0.058(3) Uani 1 1 d . . .
H22 H 0.5304 0.6246 1.1285 0.069 Uiso 1 1 calc R . .
C23 C 0.6577(8) 0.6948(7) 1.1350(9) 0.062(4) Uani 1 1 d . . .
C24 C 0.5956(9) 0.5985(8) 1.1999(9) 0.063(3) Uani 1 1 d . . .
H24 H 0.5366 0.6079 1.2452 0.076 Uiso 1 1 calc R . .
C25 C 0.3854(11) 0.1939(8) 1.3144(9) 0.079(4) Uani 1 1 d . . .
H25A H 0.3836 0.2132 1.3640 0.094 Uiso 1 1 calc R . .
H25B H 0.3405 0.2316 1.3044 0.094 Uiso 1 1 calc R . .
C26 C 0.5490(13) 0.1672(10) 1.2584(10) 0.089(5) Uani 1 1 d . . .
H26 H 0.5387 0.1879 1.3117 0.106 Uiso 1 1 calc R . .
C27 C 0.4799(9) 0.2372(8) 1.1841(10) 0.070(4) Uani 1 1 d . . .
C28 C 0.6158(11) 0.2010(10) 1.1869(10) 0.092(5) Uani 1 1 d . . .
H28 H 0.6414 0.2340 1.2050 0.110 Uiso 1 1 calc R . .
C29 C 0.7707(11) 0.1334(13) 1.0739(11) 0.114(7) Uani 1 1 d . . .
H29A H 0.8168 0.0852 1.0648 0.137 Uiso 1 1 calc R . .
H29B H 0.7845 0.1742 1.0946 0.137 Uiso 1 1 calc R . .
C30 C 0.5912(10) 0.3011(8) 1.0954(9) 0.069(4) Uani 1 1 d . . .
H30A H 0.5392 0.3397 1.0975 0.083 Uiso 1 1 calc R . .
H30B H 0.6203 0.3269 1.1162 0.083 Uiso 1 1 calc R . .
C31 C 0.8154(10) 0.1034(9) 0.9277(11) 0.078(4) Uani 1 1 d . . .
C32 C 0.7411(8) 0.2317(8) 0.9820(8) 0.062(3) Uani 1 1 d . . .
H32 H 0.7702 0.2617 0.9991 0.074 Uiso 1 1 calc R . .
C33 C 0.6242(9) 0.2914(8) 0.9499(9) 0.061(3) Uani 1 1 d . . .
C34 C 0.7765(8) 0.2258(7) 0.8866(9) 0.062(3) Uani 1 1 d . . .
H34 H 0.8178 0.2563 0.8607 0.074 Uiso 1 1 calc R . .
C35 C 0.8771(11) 0.1135(8) 0.7773(11) 0.081(4) Uani 1 1 d . . .
H35A H 0.9184 0.0643 0.7758 0.097 Uiso 1 1 calc R . .
H35B H 0.9107 0.1493 0.7509 0.097 Uiso 1 1 calc R . .
C36 C 0.6981(10) 0.2795(7) 0.7992(8) 0.065(4) Uani 1 1 d . . .
H36A H 0.6449 0.3205 0.8082 0.077 Uiso 1 1 calc R . .
H36B H 0.7480 0.2995 0.7704 0.077 Uiso 1 1 calc R . .
C37 C 0.8410(11) 0.0297(8) 0.7006(9) 0.070(4) Uani 1 1 d . . .
C38 C 0.7878(11) 0.1613(8) 0.6968(10) 0.085(5) Uani 1 1 d . . .
H38 H 0.8293 0.1896 0.6641 0.101 Uiso 1 1 calc R . .
C39 C 0.6410(11) 0.2049(8) 0.7357(9) 0.068(4) Uani 1 1 d . . .
C40 C 0.7695(11) 0.1157(8) 0.6423(10) 0.077(4) Uani 1 1 d . . .
H40 H 0.7996 0.1249 0.5853 0.093 Uiso 1 1 calc R . .
C41 C 0.8044(14) -0.0264(9) 0.6030(10) 0.099(6) Uani 1 1 d . . .
H41A H 0.8217 -0.0127 0.5477 0.119 Uiso 1 1 calc R . .
H41B H 0.8509 -0.0711 0.6023 0.119 Uiso 1 1 calc R . .
C42 C 0.6171(17) 0.1361(9) 0.6347(14) 0.130(9) Uani 1 1 d . . .
H42A H 0.5620 0.1777 0.6544 0.156 Uiso 1 1 calc R . .
H42B H 0.6487 0.1374 0.5765 0.156 Uiso 1 1 calc R . .
C43 C 0.7134(11) -0.1131(8) 0.6657(10) 0.078(4) Uani 1 1 d . . .
C44 C 0.6579(11) -0.0095(7) 0.6066(8) 0.073(4) Uani 1 1 d . . .
H44 H 0.6820 -0.0061 0.5479 0.088 Uiso 1 1 calc R . .
C45 C 0.5107(14) 0.0602(9) 0.6871(10) 0.081(5) Uani 1 1 d . . .
C46 C 0.5958(11) -0.0633(9) 0.6337(9) 0.077(4) Uani 1 1 d . . .
H46 H 0.5968 -0.0873 0.5861 0.093 Uiso 1 1 calc R . .
C47 C 0.4320(13) -0.0297(10) 0.6949(13) 0.104(6) Uani 1 1 d . . .
H47A H 0.4394 -0.0525 0.6442 0.125 Uiso 1 1 calc R . .
H47B H 0.3845 0.0186 0.7105 0.125 Uiso 1 1 calc R . .
C48 C 0.3249(13) -0.0656(10) 0.8269(12) 0.090(5) Uani 1 1 d . . .
N1 N 1.0639(7) 0.5640(7) 0.6442(7) 0.068(3) Uani 1 1 d . . .
N2 N 0.9183(7) 0.6032(6) 0.6879(7) 0.065(3) Uani 1 1 d . . .
N3 N 1.0637(7) 0.4291(6) 0.6487(7) 0.068(3) Uani 1 1 d . . .
N4 N 0.9176(7) 0.4670(6) 0.6994(7) 0.064(3) Uani 1 1 d . . .
N5 N 0.7729(7) 0.6331(6) 0.8058(6) 0.062(3) Uani 1 1 d . . .
N6 N 0.6867(7) 0.6497(6) 0.9364(7) 0.062(3) Uani 1 1 d . . .
N7 N 0.7671(7) 0.4996(6) 0.8059(7) 0.063(3) Uani 1 1 d . . .
N8 N 0.6719(7) 0.5200(5) 0.9334(7) 0.058(3) Uani 1 1 d . . .
N9 N 0.6367(8) 0.6608(6) 1.0842(7) 0.067(3) Uani 1 1 d . . .
N10 N 0.6348(7) 0.6578(6) 1.2030(8) 0.067(3) Uani 1 1 d . . .
N11 N 0.6338(7) 0.5282(6) 1.0805(7) 0.062(3) Uani 1 1 d . . .
N12 N 0.6499(7) 0.5199(7) 1.1937(7) 0.071(3) Uani 1 1 d . . .
N13 N 0.5138(10) -0.0110(7) 0.6796(8) 0.082(4) Uani 1 1 d . . .
N14 N 0.5983(12) 0.0629(7) 0.6504(11) 0.101(5) Uani 1 1 d . . .
N15 N 0.6366(8) -0.1218(6) 0.6726(7) 0.063(3) Uani 1 1 d . . .
N16 N 0.7254(8) -0.0482(6) 0.6292(7) 0.070(3) Uani 1 1 d . . .
N17 N 0.6729(10) 0.1508(7) 0.6761(8) 0.089(4) Uani 1 1 d . . .
N18 N 0.7061(7) 0.2149(7) 0.7504(7) 0.071(3) Uani 1 1 d . . .
N19 N 0.7976(9) 0.0393(6) 0.6538(8) 0.082(4) Uani 1 1 d . . .
N20 N 0.8288(9) 0.1019(6) 0.7318(8) 0.081(4) Uani 1 1 d . . .
N21 N 0.8173(7) 0.1447(6) 0.8633(7) 0.063(3) Uani 1 1 d . . .
N22 N 0.7665(7) 0.1533(7) 0.9948(7) 0.070(3) Uani 1 1 d . . .
N23 N 0.6949(7) 0.2567(6) 0.8797(7) 0.062(3) Uani 1 1 d . . .
N24 N 0.6500(7) 0.2708(6) 1.0118(7) 0.058(3) Uani 1 1 d . . .
N25 N 0.6845(9) 0.1254(8) 1.1337(8) 0.089(4) Uani 1 1 d . . .
N26 N 0.5638(7) 0.2413(7) 1.1479(7) 0.068(3) Uani 1 1 d . . .
N27 N 0.4714(7) 0.1897(7) 1.2474(8) 0.078(4) Uani 1 1 d . . .
N28 N 1.2053(8) 0.5280(7) 0.6480(7) 0.072(3) Uani 1 1 d . . .
N29 N 1.2934(8) 0.5023(7) 0.7058(8) 0.078(3) Uani 1 1 d . . .
N30 N 1.2041(7) 0.3917(7) 0.6523(7) 0.069(3) Uani 1 1 d . . .
N31 N 1.3071(7) 0.3636(8) 0.6965(8) 0.076(3) Uani 1 1 d . . .
N999 N 0.4044(9) -0.0838(8) 0.7586(8) 0.088(4) Uani 1 1 d . . .
O1 O 0.7042(6) 0.4092(5) 1.1060(7) 0.077(3) Uani 1 1 d . . .
O2 O 0.6921(7) 0.7481(6) 1.1225(7) 0.088(3) Uani 1 1 d . . .
O3 O 0.7560(6) 0.3935(5) 0.8828(6) 0.067(2) Uani 1 1 d . . .
O2W O 0.3835(15) 0.2905(19) 0.5030(16) 0.292(17) Uani 1 1 d . . .
O4 O 0.7772(7) 0.7295(6) 0.8794(6) 0.083(3) Uani 1 1 d . . .
O5 O 0.9834(6) 0.3502(6) 0.7297(6) 0.075(3) Uani 1 1 d . . .
O6 O 0.9863(7) 0.6905(6) 0.7027(6) 0.084(3) Uani 1 1 d . . .
O7 O 1.2115(7) 0.2877(6) 0.7261(7) 0.086(3) Uani 1 1 d . . .
O8 O 0.4188(6) 0.2747(5) 1.1682(6) 0.076(3) Uani 1 1 d . . .
O9 O 0.5513(6) 0.3312(6) 0.9592(6) 0.073(3) Uani 1 1 d . . .
O10 O 0.8534(7) 0.0336(5) 0.9216(7) 0.079(3) Uani 1 1 d . . .
O11 O 0.8807(8) -0.0324(6) 0.7132(7) 0.093(3) Uani 1 1 d . . .
O12 O 0.7651(7) -0.1607(6) 0.6861(7) 0.086(3) Uani 1 1 d . . .
O13 O 0.4480(8) 0.1158(7) 0.7197(8) 0.111(4) Uani 1 1 d . . .
O14 O 0.2762(8) 0.0029(7) 0.8501(7) 0.103(4) Uani 1 1 d . . .
Cl1 Cl 0.43420(11) 0.50256(9) 0.21303(10) 0.0120(4) Uani 1 1 d . . .
Cl3 Cl 0.26468(12) 0.41790(11) 0.40585(10) 0.0163(4) Uani 1 1 d . . .
Zn1 Zn 0.33619(8) 0.53318(8) 0.36789(8) 0.0476(5) Uani 1 1 d . . .
C49 C 0.9578(12) 0.6836(13) 1.0866(11) 0.105(6) Uani 1 1 d . . .
H49 H 0.9346 0.6701 1.1396 0.125 Uiso 1 1 calc R . .
C50 C 0.9019(11) 0.7342(11) 1.0602(11) 0.089(5) Uani 1 1 d . . .
H50 H 0.8420 0.7531 1.0948 0.107 Uiso 1 1 calc R . .
C51 C 0.9361(12) 0.7573(9) 0.9805(15) 0.094(6) Uani 1 1 d . . .
C52 C 1.0284(12) 0.7241(9) 0.9311(12) 0.096(5) Uani 1 1 d . . .
H52 H 1.0533 0.7384 0.8787 0.115 Uiso 1 1 calc R . .
C53 C 1.0815(11) 0.6723(10) 0.9573(11) 0.087(5) Uani 1 1 d . . .
H53 H 1.1408 0.6500 0.9223 0.104 Uiso 1 1 calc R . .
C54 C 0.7510(16) 0.9117(13) 0.977(2) 0.151(11) Uani 1 1 d . . .
H54 H 0.6984 0.9470 1.0125 0.181 Uiso 1 1 calc R . .
C55 C 0.8046(16) 0.8688(12) 1.0062(16) 0.133(9) Uani 1 1 d . . .
H55 H 0.7920 0.8786 1.0603 0.160 Uiso 1 1 calc R . .
C56 C 0.8760(16) 0.8123(12) 0.9586(18) 0.122(8) Uani 1 1 d . . .
C57 C 0.9019(14) 0.8016(11) 0.8672(16) 0.113(7) Uani 1 1 d . . .
H57 H 0.9532 0.7647 0.8318 0.136 Uiso 1 1 calc R . .
C58 C 0.8408(15) 0.8532(14) 0.838(2) 0.147(11) Uani 1 1 d . . .
H58 H 0.8504 0.8497 0.7842 0.176 Uiso 1 1 calc R . .
C59 C 0.700(2) 0.9528(12) 0.8655(17) 0.215(19) Uani 1 1 d D . .
H59A H 0.7235 0.9425 0.8071 0.258 Uiso 1 1 calc R . .
H59B H 0.6855 1.0082 0.8790 0.258 Uiso 1 1 calc R . .
C62 C 1.1006(13) 0.6058(14) 1.0671(12) 0.129(9) Uani 1 1 d D . .
H62A H 1.0762 0.6199 1.1250 0.154 Uiso 1 1 calc R . .
H62B H 1.1582 0.6142 1.0411 0.154 Uiso 1 1 calc R . .
N32 N 1.0464(8) 0.6527(8) 1.0372(8) 0.076(3) Uani 1 1 d . . .
N33 N 0.7706(17) 0.9055(11) 0.8960(19) 0.147(8) Uani 1 1 d D . .


_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
C60 C59 1.598(19) . ?
C60 C61 1.633(10) . ?
C61 C61 1.67(2) 2_677 ?
C63 C62 1.597(10) . ?
C63 C64 1.601(10) . ?
C64 C65 1.591(10) . ?
O15 C39 1.300(17) . ?
O16 C5 1.277(17) . ?
O15W Zn1 1.376(8) . ?
Cl2 Zn1 2.591(3) . ?
Cl4 Zn1 2.568(3) . ?
C1 N31 1.447(18) . ?
C1 N10 1.490(18) 2_767 ?
C2 N29 1.427(17) . ?
C2 N12 1.443(17) 2_767 ?
C3 N31 1.442(19) . ?
C3 N29 1.476(18) . ?
C3 C6 1.542(19) . ?
C4 O7 1.242(16) . ?
C4 N30 1.329(17) . ?
C4 N31 1.388(17) . ?
C5 N28 1.303(17) . ?
C5 N29 1.343(18) . ?
C6 N28 1.422(19) . ?
C6 N30 1.516(19) . ?
C7 N30 1.413(16) . ?
C7 N3 1.429(16) . ?
C8 N1 1.449(17) . ?
C8 N28 1.516(18) . ?
C9 N3 1.436(16) . ?
C9 N1 1.464(16) . ?
C9 C11 1.529(18) . ?
C10 O5 1.223(14) . ?
C10 N4 1.347(16) . ?
C10 N3 1.380(16) . ?
C11 N2 1.442(16) . ?
C11 N4 1.451(16) . ?
C12 O6 1.238(15) . ?
C12 N2 1.334(16) . ?
C12 N1 1.398(17) . ?
C13 N7 1.425(16) . ?
C13 N4 1.457(16) . ?
C14 N2 1.455(17) . ?
C14 N5 1.479(17) . ?
C15 O3 1.256(14) . ?
C15 N8 1.307(15) . ?
C15 N7 1.386(16) . ?
C16 N7 1.416(15) . ?
C16 N5 1.460(15) . ?
C16 C18 1.559(18) . ?
C17 O4 1.236(15) . ?
C17 N5 1.314(16) . ?
C17 N6 1.380(16) . ?
C18 N8 1.412(15) . ?
C18 N6 1.427(15) . ?
C19 N11 1.481(16) . ?
C19 N8 1.501(16) . ?
C20 N9 1.437(17) . ?
C20 N6 1.490(16) . ?
C21 O1 1.255(15) . ?
C21 N12 1.335(17) . ?
C21 N11 1.357(16) . ?
C22 N9 1.403(16) . ?
C22 N11 1.442(15) . ?
C22 C24 1.492(18) . ?
C23 O2 1.236(15) . ?
C23 N10 1.348(17) . ?
C23 N9 1.358(16) . ?
C24 N10 1.438(17) . ?
C24 N12 1.447(16) . ?
C25 N15 1.440(17) 2_657 ?
C25 N27 1.461(18) . ?
C26 N27 1.41(2) . ?
C26 N999 1.47(2) 2_657 ?
C26 C28 1.58(2) . ?
C27 O8 1.246(15) . ?
C27 N26 1.355(17) . ?
C27 N27 1.400(18) . ?
C28 N26 1.430(18) . ?
C28 N25 1.55(2) . ?
C29 N25 1.48(2) . ?
C29 N22 1.51(2) . ?
C30 N24 1.444(18) . ?
C30 N26 1.460(17) . ?
C31 O10 1.231(16) . ?
C31 N22 1.336(19) . ?
C31 N21 1.369(19) . ?
C32 N22 1.402(17) . ?
C32 N24 1.415(16) . ?
C32 C34 1.578(19) . ?
C33 O9 1.223(15) . ?
C33 N23 1.351(16) . ?
C33 N24 1.403(17) . ?
C34 N21 1.421(16) . ?
C34 N23 1.450(16) . ?
C35 N21 1.482(19) . ?
C35 N20 1.48(2) . ?
C36 N18 1.430(16) . ?
C36 N23 1.502(17) . ?
C37 O11 1.217(16) . ?
C37 N19 1.357(18) . ?
C37 N20 1.360(18) . ?
C38 N20 1.415(18) . ?
C38 N18 1.424(17) . ?
C38 C40 1.51(2) . ?
C39 N17 1.302(18) . ?
C39 N18 1.346(18) . ?
C40 N19 1.369(17) . ?
C40 N17 1.48(2) . ?
C41 N16 1.43(2) . ?
C41 N19 1.477(19) . ?
C42 N14 1.44(2) . ?
C42 N17 1.56(2) . ?
C43 O12 1.242(18) . ?
C43 N16 1.349(18) . ?
C43 N15 1.356(19) . ?
C44 N14 1.421(19) . ?
C44 N16 1.422(18) . ?
C44 C46 1.57(2) . ?
C45 O13 1.196(18) . ?
C45 N13 1.277(19) . ?
C45 N14 1.40(2) . ?
C46 N13 1.385(19) . ?
C46 N15 1.453(18) . ?
C47 N13 1.48(2) . ?
C47 N999 1.50(2) . ?
C48 O14 1.251(18) . ?
C48 N25 1.28(2) 2_657 ?
C48 N999 1.37(2) . ?
N10 C1 1.490(18) 2_767 ?
N12 C2 1.443(17) 2_767 ?
N15 C25 1.440(17) 2_657 ?
N25 C48 1.28(2) 2_657 ?
N999 C26 1.47(2) 2_657 ?
Cl1 Zn1 2.583(2) . ?
Cl3 Zn1 2.641(2) . ?
C49 N32 1.37(2) . ?
C49 C50 1.39(2) . ?
C50 C51 1.42(2) . ?
C51 C56 1.42(2) . ?
C51 C52 1.43(2) . ?
C52 C53 1.36(2) . ?
C53 N32 1.399(19) . ?
C54 C55 1.34(3) . ?
C54 N33 1.37(3) . ?
C55 C56 1.33(3) . ?
C56 C57 1.54(3) . ?
C57 C58 1.49(3) . ?
C58 N33 1.35(3) . ?
C59 N33 1.598(18) . ?
C62 N32 1.38(2) . ?

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
C59 C60 C61 136(10) . . ?
C60 C61 C61 112.3(15) . 2_677 ?
C62 C63 C64 91.8(19) . . ?
C65 C64 C63 101(2) . . ?
N31 C1 N10 112.8(12) . 2_767 ?
N29 C2 N12 115.5(11) . 2_767 ?
N31 C3 N29 113.8(13) . . ?
N31 C3 C6 106.4(11) . . ?
N29 C3 C6 102.7(12) . . ?
O7 C4 N30 125.0(13) . . ?
O7 C4 N31 124.9(14) . . ?
N30 C4 N31 109.9(13) . . ?
O16 C5 N28 125.5(14) . . ?
O16 C5 N29 123.5(14) . . ?
N28 C5 N29 111.0(14) . . ?
N28 C6 N30 113.6(12) . . ?
N28 C6 C3 102.7(12) . . ?
N30 C6 C3 100.2(11) . . ?
N30 C7 N3 115.7(11) . . ?
N1 C8 N28 109.6(12) . . ?
N3 C9 N1 113.6(11) . . ?
N3 C9 C11 104.5(10) . . ?
N1 C9 C11 104.2(10) . . ?
O5 C10 N4 125.1(11) . . ?
O5 C10 N3 125.8(11) . . ?
N4 C10 N3 109.1(11) . . ?
N2 C11 N4 116.2(11) . . ?
N2 C11 C9 103.5(10) . . ?
N4 C11 C9 103.2(10) . . ?
O6 C12 N2 127.9(13) . . ?
O6 C12 N1 122.9(13) . . ?
N2 C12 N1 109.2(11) . . ?
N7 C13 N4 114.9(11) . . ?
N2 C14 N5 113.5(11) . . ?
O3 C15 N8 128.1(12) . . ?
O3 C15 N7 124.4(11) . . ?
N8 C15 N7 107.6(10) . . ?
N7 C16 N5 115.6(11) . . ?
N7 C16 C18 103.3(10) . . ?
N5 C16 C18 101.8(9) . . ?
O4 C17 N5 126.0(13) . . ?
O4 C17 N6 125.7(13) . . ?
N5 C17 N6 108.3(11) . . ?
N8 C18 N6 117.4(11) . . ?
N8 C18 C16 101.6(10) . . ?
N6 C18 C16 103.1(9) . . ?
N11 C19 N8 112.8(10) . . ?
N9 C20 N6 114.2(11) . . ?
O1 C21 N12 125.3(13) . . ?
O1 C21 N11 123.7(13) . . ?
N12 C21 N11 110.6(12) . . ?
N9 C22 N11 115.6(10) . . ?
N9 C22 C24 104.6(10) . . ?
N11 C22 C24 103.3(11) . . ?
O2 C23 N10 125.7(13) . . ?
O2 C23 N9 128.0(15) . . ?
N10 C23 N9 106.3(11) . . ?
N10 C24 N12 114.5(10) . . ?
N10 C24 C22 102.7(11) . . ?
N12 C24 C22 105.2(11) . . ?
N15 C25 N27 115.4(11) 2_657 . ?
N27 C26 N999 115.2(14) . 2_657 ?
N27 C26 C28 104.0(12) . . ?
N999 C26 C28 101.4(14) 2_657 . ?
O8 C27 N26 125.6(15) . . ?
O8 C27 N27 125.8(13) . . ?
N26 C27 N27 108.4(11) . . ?
N26 C28 N25 110.8(13) . . ?
N26 C28 C26 102.7(13) . . ?
N25 C28 C26 101.5(14) . . ?
N25 C29 N22 109.2(13) . . ?
N24 C30 N26 113.3(11) . . ?
O10 C31 N22 128.8(17) . . ?
O10 C31 N21 124.4(16) . . ?
N22 C31 N21 106.9(13) . . ?
N22 C32 N24 118.3(11) . . ?
N22 C32 C34 101.3(10) . . ?
N24 C32 C34 103.9(11) . . ?
O9 C33 N23 128.0(14) . . ?
O9 C33 N24 126.0(13) . . ?
N23 C33 N24 106.0(12) . . ?
N21 C34 N23 115.0(10) . . ?
N21 C34 C32 103.0(11) . . ?
N23 C34 C32 100.9(10) . . ?
N21 C35 N20 112.5(13) . . ?
N18 C36 N23 111.5(10) . . ?
O11 C37 N19 125.5(14) . . ?
O11 C37 N20 127.7(15) . . ?
N19 C37 N20 106.8(12) . . ?
N20 C38 N18 117.3(14) . . ?
N20 C38 C40 102.2(12) . . ?
N18 C38 C40 107.4(14) . . ?
O15 C39 N17 124.9(15) . . ?
O15 C39 N18 124.4(13) . . ?
N17 C39 N18 110.3(14) . . ?
N19 C40 N17 116.1(13) . . ?
N19 C40 C38 105.9(13) . . ?
N17 C40 C38 99.3(12) . . ?
N16 C41 N19 114.6(14) . . ?
N14 C42 N17 112.6(13) . . ?
O12 C43 N16 127.0(16) . . ?
O12 C43 N15 124.1(14) . . ?
N16 C43 N15 108.8(14) . . ?
N14 C44 N16 118.5(12) . . ?
N14 C44 C46 101.5(13) . . ?
N16 C44 C46 102.7(11) . . ?
O13 C45 N13 129(2) . . ?
O13 C45 N14 124.0(17) . . ?
N13 C45 N14 106.7(15) . . ?
N13 C46 N15 120.1(13) . . ?
N13 C46 C44 102.4(12) . . ?
N15 C46 C44 102.5(12) . . ?
N13 C47 N999 116.2(14) . . ?
O14 C48 N25 127(2) . 2_657 ?
O14 C48 N999 122.0(18) . . ?
N25 C48 N999 110.7(14) 2_657 . ?
C12 N1 C8 121.5(11) . . ?
C12 N1 C9 109.5(10) . . ?
C8 N1 C9 123.6(12) . . ?
C12 N2 C11 113.1(11) . . ?
C12 N2 C14 122.4(11) . . ?
C11 N2 C14 124.3(11) . . ?
C10 N3 C7 124.9(11) . . ?
C10 N3 C9 110.9(10) . . ?
C7 N3 C9 121.9(11) . . ?
C10 N4 C11 111.9(11) . . ?
C10 N4 C13 122.7(11) . . ?
C11 N4 C13 122.3(11) . . ?
C17 N5 C16 113.6(10) . . ?
C17 N5 C14 121.2(11) . . ?
C16 N5 C14 122.8(11) . . ?
C17 N6 C18 112.2(11) . . ?
C17 N6 C20 119.5(10) . . ?
C18 N6 C20 122.9(10) . . ?
C15 N7 C16 111.4(10) . . ?
C15 N7 C13 124.2(10) . . ?
C16 N7 C13 123.3(11) . . ?
C15 N8 C18 115.5(11) . . ?
C15 N8 C19 121.0(10) . . ?
C18 N8 C19 123.0(10) . . ?
C23 N9 C22 112.9(11) . . ?
C23 N9 C20 120.0(11) . . ?
C22 N9 C20 123.2(11) . . ?
C23 N10 C24 112.9(11) . . ?
C23 N10 C1 121.7(12) . 2_767 ?
C24 N10 C1 123.8(13) . 2_767 ?
C21 N11 C22 110.5(11) . . ?
C21 N11 C19 123.6(11) . . ?
C22 N11 C19 121.9(11) . . ?
C21 N12 C2 120.6(12) . 2_767 ?
C21 N12 C24 109.2(12) . . ?
C2 N12 C24 123.4(12) 2_767 . ?
C45 N13 C46 117.0(16) . . ?
C45 N13 C47 118.7(15) . . ?
C46 N13 C47 121.1(13) . . ?
C45 N14 C44 111.5(13) . . ?
C45 N14 C42 120.4(16) . . ?
C44 N14 C42 124.1(18) . . ?
C43 N15 C25 124.2(12) . 2_657 ?
C43 N15 C46 112.1(12) . . ?
C25 N15 C46 119.4(13) 2_657 . ?
C43 N16 C44 113.7(14) . . ?
C43 N16 C41 123.9(14) . . ?
C44 N16 C41 121.6(13) . . ?
C39 N17 C40 113.6(13) . . ?
C39 N17 C42 122.2(14) . . ?
C40 N17 C42 123.3(13) . . ?
C39 N18 C38 109.5(12) . . ?
C39 N18 C36 125.0(11) . . ?
C38 N18 C36 124.3(13) . . ?
C37 N19 C40 112.0(12) . . ?
C37 N19 C41 121.9(13) . . ?
C40 N19 C41 123.8(14) . . ?
C37 N20 C38 112.2(13) . . ?
C37 N20 C35 120.9(12) . . ?
C38 N20 C35 124.6(12) . . ?
C31 N21 C34 112.6(12) . . ?
C31 N21 C35 123.4(12) . . ?
C34 N21 C35 121.7(11) . . ?
C31 N22 C32 115.8(13) . . ?
C31 N22 C29 120.7(14) . . ?
C32 N22 C29 118.8(13) . . ?
C33 N23 C34 114.7(12) . . ?
C33 N23 C36 120.6(11) . . ?
C34 N23 C36 119.4(11) . . ?
C33 N24 C32 113.1(11) . . ?
C33 N24 C30 121.0(11) . . ?
C32 N24 C30 124.8(11) . . ?
C48 N25 C29 124.0(15) 2_657 . ?
C48 N25 C28 110.9(15) 2_657 . ?
C29 N25 C28 116.0(15) . . ?
C27 N26 C28 113.1(13) . . ?
C27 N26 C30 123.8(12) . . ?
C28 N26 C30 119.7(13) . . ?
C27 N27 C26 111.5(12) . . ?
C27 N27 C25 121.5(11) . . ?
C26 N27 C25 121.3(13) . . ?
C5 N28 C6 113.7(12) . . ?
C5 N28 C8 124.6(13) . . ?
C6 N28 C8 119.4(11) . . ?
C5 N29 C2 124.1(13) . . ?
C5 N29 C3 109.7(12) . . ?
C2 N29 C3 122.4(13) . . ?
C4 N30 C7 125.6(12) . . ?
C4 N30 C6 112.7(11) . . ?
C7 N30 C6 118.3(12) . . ?
C4 N31 C3 110.4(11) . . ?
C4 N31 C1 121.8(14) . . ?
C3 N31 C1 126.2(13) . . ?
C48 N999 C26 113.5(14) . 2_657 ?
C48 N999 C47 124.3(14) . . ?
C26 N999 C47 120.4(14) 2_657 . ?
O15W Zn1 Cl4 76.0(3) . . ?
O15W Zn1 Cl1 68.9(3) . . ?
Cl4 Zn1 Cl1 116.56(9) . . ?
O15W Zn1 Cl2 174.1(3) . . ?
Cl4 Zn1 Cl2 106.47(11) . . ?
Cl1 Zn1 Cl2 113.79(8) . . ?
O15W Zn1 Cl3 65.7(3) . . ?
Cl4 Zn1 Cl3 108.20(9) . . ?
Cl1 Zn1 Cl3 103.11(7) . . ?
Cl2 Zn1 Cl3 108.34(8) . . ?
N32 C49 C50 122.2(17) . . ?
C49 C50 C51 120.0(16) . . ?
C50 C51 C56 117(2) . . ?
C50 C51 C52 116.1(15) . . ?
C56 C51 C52 127(2) . . ?
C53 C52 C51 122.9(18) . . ?
C52 C53 N32 119.6(16) . . ?
C55 C54 N33 123(2) . . ?
C56 C55 C54 120(2) . . ?
C55 C56 C51 128(3) . . ?
C55 C56 C57 120(2) . . ?
C51 C56 C57 112(2) . . ?
C58 C57 C56 117(2) . . ?
N33 C58 C57 115(3) . . ?
N33 C59 C60 105(3) . . ?
N32 C62 C63 111.8(19) . . ?
C49 N32 C62 120.4(16) . . ?
C49 N32 C53 119.0(15) . . ?
C62 N32 C53 120.5(14) . . ?
C58 N33 C54 125(2) . . ?
C58 N33 C59 114(2) . . ?
C54 N33 C59 120(2) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         4.454
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.253
_database_code_depnum_ccdc_archive 'CCDC 989372'
#######################################################################
#
#                 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_yy

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C134 H142 Cl20 N68 O89 Zn4'
_chemical_formula_weight         5075.70

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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   'P 2/n'
_symmetry_space_group_name_Hall  '-P 2yac'

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

_cell_length_a                   23.2417(11)
_cell_length_b                   17.5255(6)
_cell_length_c                   30.5983(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.234(4)
_cell_angle_gamma                90.00
_cell_volume                     11837.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20832
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5160
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.835

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46223
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_av_sigmaI/netI    0.2435
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         25.01
_reflns_number_total             20832
_reflns_number_gt                7687
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1753P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20832
_refine_ls_number_parameters     1410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2533
_refine_ls_R_factor_gt           0.1126
_refine_ls_wR_factor_ref         0.3785
_refine_ls_wR_factor_gt          0.2764
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_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 0.41749(6) 0.19261(7) 0.94538(4) 0.0382(4) Uani 1 1 d . . .
Cl4 Cl 0.33497(14) 0.20889(16) 0.88202(9) 0.0508(8) Uani 1 1 d . . .
Cl3 Cl 0.45428(13) 0.31019(17) 0.97041(9) 0.0492(8) Uani 1 1 d . . .
Cl1 Cl 0.48997(14) 0.1262(2) 0.92519(10) 0.0577(9) Uani 1 1 d . . .
Cl2 Cl 0.38644(14) 0.12444(18) 0.99668(9) 0.0512(8) Uani 1 1 d . . .
N24 N 0.4228(3) 0.6505(5) 0.9377(2) 0.0299(19) Uani 1 1 d . . .
O14 O 0.2060(4) 0.5111(4) 0.8894(2) 0.048(2) Uani 1 1 d . . .
O9 O 0.3718(3) 0.4266(5) 0.7309(2) 0.048(2) Uani 1 1 d . . .
N28 N 0.4071(4) 0.9058(5) 0.9163(3) 0.038(2) Uani 1 1 d . . .
O15 O 0.2377(4) 0.7109(4) 0.9454(3) 0.051(2) Uani 1 1 d . . .
O12 O 0.4475(3) 0.9043(4) 0.8566(2) 0.0401(18) Uani 1 1 d . . .
O13 O 0.3739(3) 0.9849(4) 0.7311(2) 0.0448(19) Uani 1 1 d . . .
O10 O 0.4385(3) 0.5205(4) 0.8439(2) 0.049(2) Uani 1 1 d . . .
N20 N 0.2751(4) 0.4327(5) 0.8705(3) 0.038(2) Uani 1 1 d . . .
O16 O 0.2054(4) 0.9065(4) 0.8917(3) 0.048(2) Uani 1 1 d . . .
N18 N 0.3221(4) 0.3795(5) 0.7797(3) 0.039(2) Uani 1 1 d . . .
N17 N 0.2750(4) 0.3783(5) 0.7048(3) 0.036(2) Uani 1 1 d . . .
N26 N 0.4280(4) 0.7782(5) 0.9458(3) 0.035(2) Uani 1 1 d . . .
N32 N 0.2749(4) 1.0318(5) 0.7045(3) 0.039(2) Uani 1 1 d . . .
O11 O 0.4832(3) 0.7209(4) 0.9036(2) 0.0453(19) Uani 1 1 d . . .
N23 N 0.3287(4) 0.6470(5) 0.9568(3) 0.039(2) Uani 1 1 d . . .
N22 N 0.4029(4) 0.5259(5) 0.9062(3) 0.039(2) Uani 1 1 d . . .
C35 C 0.3925(5) 0.6648(6) 0.9719(3) 0.037(3) Uani 1 1 d . . .
H35 H 0.4138 0.6413 1.0016 0.044 Uiso 1 1 calc R . .
C36 C 0.4486(5) 0.7166(6) 0.9259(3) 0.035(3) Uani 1 1 d . . .
N29 N 0.2722(4) 0.9878(6) 0.8732(3) 0.043(2) Uani 1 1 d . . .
N21 N 0.3104(4) 0.5207(5) 0.9248(3) 0.046(2) Uani 1 1 d . . .
N25 N 0.3294(4) 0.7731(5) 0.9589(3) 0.039(2) Uani 1 1 d . . .
N31 N 0.3225(4) 1.0301(5) 0.7803(3) 0.036(2) Uani 1 1 d . . .
N27 N 0.3096(4) 0.9028(5) 0.9284(3) 0.040(2) Uani 1 1 d . . .
C46 C 0.3299(5) 1.0118(6) 0.7386(4) 0.038(3) Uani 1 1 d . . .
N30 N 0.3698(4) 0.9843(5) 0.8577(3) 0.039(2) Uani 1 1 d . . .
N19 N 0.3717(4) 0.4312(5) 0.8556(3) 0.036(2) Uani 1 1 d . . .
C25 C 0.3281(6) 0.3975(6) 0.7386(4) 0.040(3) Uani 1 1 d . . .
C38 C 0.3918(5) 0.7551(6) 0.9749(3) 0.042(3) Uani 1 1 d . . .
H38 H 0.4103 0.7725 1.0067 0.050 Uiso 1 1 calc R . .
C26 C 0.2667(5) 0.3387(6) 0.7759(3) 0.037(3) Uani 1 1 d . . .
H26 H 0.2749 0.2867 0.7880 0.045 Uiso 1 1 calc R . .
C41 C 0.3624(4) 0.9476(6) 0.9295(3) 0.033(2) Uani 1 1 d . . .
H41 H 0.3798 0.9734 0.9591 0.040 Uiso 1 1 calc R . .
C39 C 0.4509(5) 0.8554(7) 0.9467(4) 0.048(3) Uani 1 1 d . . .
H39A H 0.4617 0.8750 0.9779 0.058 Uiso 1 1 calc R . .
H39B H 0.4874 0.8545 0.9377 0.058 Uiso 1 1 calc R . .
C32 C 0.2583(5) 0.4913(7) 0.8940(3) 0.039(3) Uani 1 1 d . . .
C27 C 0.3753(5) 0.3779(7) 0.8203(3) 0.043(3) Uani 1 1 d . . .
H27A H 0.3802 0.3267 0.8331 0.052 Uiso 1 1 calc R . .
H27B H 0.4108 0.3896 0.8114 0.052 Uiso 1 1 calc R . .
C29 C 0.4062(4) 0.4934(6) 0.8661(3) 0.034(3) Uani 1 1 d . . .
C42 C 0.4122(5) 0.9272(6) 0.8741(3) 0.039(3) Uani 1 1 d . . .
C43 C 0.2573(6) 0.9296(6) 0.8970(4) 0.039(3) Uani 1 1 d . . .
C33 C 0.4479(5) 0.5779(6) 0.9334(4) 0.045(3) Uani 1 1 d . . .
H33A H 0.4662 0.5563 0.9638 0.054 Uiso 1 1 calc R . .
H33B H 0.4794 0.5843 0.9192 0.054 Uiso 1 1 calc R . .
C31 C 0.3638(4) 0.4800(6) 0.9256(3) 0.032(2) Uani 1 1 d . . .
H31 H 0.3855 0.4592 0.9560 0.038 Uiso 1 1 calc R . .
C44 C 0.3365(5) 1.0054(6) 0.8896(3) 0.037(3) Uani 1 1 d . . .
H44 H 0.3442 1.0584 0.9000 0.045 Uiso 1 1 calc R . .
C40 C 0.3064(5) 0.8489(6) 0.9633(3) 0.041(3) Uani 1 1 d . . .
H40A H 0.2645 0.8444 0.9625 0.049 Uiso 1 1 calc R . .
H40B H 0.3291 0.8694 0.9932 0.049 Uiso 1 1 calc R . .
C30 C 0.3395(4) 0.4168(6) 0.8885(3) 0.037(3) Uani 1 1 d . . .
H30 H 0.3475 0.3655 0.9017 0.044 Uiso 1 1 calc R . .
C45 C 0.3747(5) 1.0335(7) 0.8217(3) 0.041(3) Uani 1 1 d . . .
H45A H 0.4107 1.0198 0.8139 0.050 Uiso 1 1 calc R . .
H45B H 0.3797 1.0856 0.8330 0.050 Uiso 1 1 calc R . .
C47 C 0.2324(4) 1.0697(6) 0.7236(3) 0.037(3) Uani 1 1 d . . .
H47 H 0.2242 1.1220 0.7119 0.045 Uiso 1 1 calc R . .
C37 C 0.2922(5) 0.7117(7) 0.9520(3) 0.039(3) Uani 1 1 d . . .
C48 C 0.2738(5) 1.0392(6) 0.6570(3) 0.040(3) Uani 1 1 d . . .
C34 C 0.3054(6) 0.5723(7) 0.9609(4) 0.052(3) Uani 1 1 d . . .
H34A H 0.2631 0.5766 0.9592 0.063 Uiso 1 1 calc R . .
H34B H 0.3274 0.5510 0.9906 0.063 Uiso 1 1 calc R . .
C28 C 0.2316(4) 0.3766(6) 0.8435(3) 0.037(3) Uani 1 1 d . . .
H28A H 0.2446 0.3259 0.8553 0.044 Uiso 1 1 calc R . .
H28B H 0.1924 0.3860 0.8475 0.044 Uiso 1 1 calc R . .
N33 N 0.1509(6) 0.7522(8) 0.8413(4) 0.074(4) Uani 1 1 d . . .
C53 C 0.1229(7) 0.8117(11) 0.8168(5) 0.077(5) Uani 1 1 d . . .
H53 H 0.1408 0.8380 0.7981 0.093 Uiso 1 1 calc R . .
C49 C 0.2727(7) 0.5740(7) 0.7745(6) 0.087(5) Uani 1 1 d . . .
H49A H 0.3132 0.5686 0.7722 0.104 Uiso 1 1 calc R . .
H49B H 0.2648 0.5295 0.7906 0.104 Uiso 1 1 calc R . .
C51 C 0.2080(6) 0.6638(8) 0.8077(5) 0.061(4) Uani 1 1 d . . .
H51A H 0.1802 0.6741 0.7773 0.074 Uiso 1 1 calc R . .
H51B H 0.1933 0.6196 0.8201 0.074 Uiso 1 1 calc R . .
C60 C -0.0584(8) 0.7685(9) 0.8623(5) 0.080(5) Uani 1 1 d . . .
H60 H -0.0489 0.7168 0.8639 0.096 Uiso 1 1 calc R . .
C56 C 0.0719(7) 0.7325(9) 0.8738(4) 0.074(4) Uani 1 1 d . . .
H56 H 0.0562 0.7044 0.8932 0.089 Uiso 1 1 calc R . .
C58 C -0.0204(7) 0.8204(9) 0.8538(5) 0.071(4) Uani 1 1 d . . .
C50 C 0.2714(6) 0.6470(9) 0.8043(5) 0.075(4) Uani 1 1 d . . .
H50A H 0.2994 0.6398 0.8350 0.090 Uiso 1 1 calc R . .
H50B H 0.2850 0.6908 0.7908 0.090 Uiso 1 1 calc R . .
C57 C 0.0397(6) 0.7966(8) 0.8492(4) 0.060(4) Uani 1 1 d . . .
C61 C -0.1115(8) 0.7931(11) 0.8685(6) 0.088(5) Uani 1 1 d . . .
H61 H -0.1368 0.7571 0.8754 0.106 Uiso 1 1 calc R . .
C52 C 0.2106(6) 0.7308(10) 0.8382(5) 0.078(5) Uani 1 1 d . . .
H52A H 0.2374 0.7192 0.8687 0.093 Uiso 1 1 calc R . .
H52B H 0.2275 0.7739 0.8265 0.093 Uiso 1 1 calc R . .
C59 C -0.0348(8) 0.8963(12) 0.8494(8) 0.134(8) Uani 1 1 d . . .
H59 H -0.0104 0.9324 0.8416 0.161 Uiso 1 1 calc R . .
C54 C 0.1264(7) 0.7130(10) 0.8683(4) 0.075(4) Uani 1 1 d . . .
H54 H 0.1470 0.6708 0.8841 0.090 Uiso 1 1 calc R . .
C55 C 0.0670(7) 0.8344(10) 0.8194(5) 0.078(4) Uani 1 1 d . . .
H55 H 0.0470 0.8750 0.8014 0.093 Uiso 1 1 calc R . .
Zn2 Zn 0.65993(7) 0.41671(9) 0.91106(4) 0.0535(4) Uani 1 1 d . . .
Cl6 Cl 0.64624(15) 0.41426(17) 0.83396(9) 0.0540(8) Uani 1 1 d . . .
Cl5 Cl 0.67704(16) 0.29729(19) 0.93874(10) 0.0617(9) Uani 1 1 d . . .
Cl7 Cl 0.73399(18) 0.5009(2) 0.94503(11) 0.0816(12) Uani 1 1 d . . .
Cl8 Cl 0.57303(17) 0.4626(2) 0.92131(11) 0.0756(11) Uani 1 1 d . . .
O7 O 0.5457(4) -0.2918(5) 0.7377(2) 0.051(2) Uani 1 1 d . . .
O1 O 0.8625(4) 0.2008(5) 0.8351(3) 0.053(2) Uani 1 1 d . . .
N7 N 0.6419(4) -0.0186(5) 0.9063(3) 0.038(2) Uani 1 1 d . . .
N10 N 0.5595(4) -0.1462(5) 0.8341(3) 0.038(2) Uani 1 1 d . . .
O5 O 0.5465(3) 0.1149(4) 0.7379(3) 0.048(2) Uani 1 1 d . . .
O4 O 0.7737(4) -0.2810(5) 0.9048(3) 0.058(2) Uani 1 1 d . . .
O3 O 0.7328(4) -0.0772(5) 0.9412(3) 0.055(2) Uani 1 1 d . . .
N9 N 0.6466(4) -0.1444(5) 0.9030(3) 0.035(2) Uani 1 1 d . . .
N16 N 0.6760(4) -0.4193(5) 0.7400(3) 0.039(2) Uani 1 1 d . . .
N8 N 0.5547(4) -0.0183(5) 0.8369(3) 0.035(2) Uani 1 1 d . . .
O6 O 0.5148(4) -0.0785(4) 0.7667(2) 0.050(2) Uani 1 1 d . . .
N14 N 0.6168(5) -0.3707(5) 0.7866(3) 0.044(2) Uani 1 1 d . . .
N4 N 0.6174(4) 0.1951(5) 0.7842(3) 0.043(2) Uani 1 1 d . . .
C17 C 0.6165(5) -0.3140(6) 0.8572(4) 0.038(3) Uani 1 1 d . . .
H17 H 0.5922 -0.3339 0.8756 0.046 Uiso 1 1 calc R . .
N5 N 0.6635(4) 0.1096(5) 0.8860(3) 0.043(2) Uani 1 1 d . . .
N12 N 0.5799(4) -0.2747(5) 0.8162(3) 0.048(2) Uani 1 1 d . . .
O2 O 0.7670(4) 0.1188(5) 0.9098(3) 0.053(2) Uani 1 1 d . . .
C5 C 0.6420(5) 0.2125(7) 0.8329(4) 0.048(3) Uani 1 1 d . . .
H5 H 0.6328 0.2648 0.8398 0.057 Uiso 1 1 calc R . .
O8 O 0.6341(4) -0.3734(5) 0.6667(3) 0.056(2) Uani 1 1 d . . .
N1 N 0.7658(4) 0.2441(6) 0.8062(3) 0.045(2) Uani 1 1 d . . .
C18 C 0.7237(6) -0.3036(7) 0.8827(4) 0.044(3) Uani 1 1 d . . .
N15 N 0.7671(4) -0.4150(5) 0.8053(3) 0.044(2) Uani 1 1 d . . .
N6 N 0.5748(4) 0.1092(5) 0.8170(3) 0.040(2) Uani 1 1 d . . .
C19 C 0.5783(5) -0.3101(6) 0.7760(4) 0.038(3) Uani 1 1 d . . .
C23 C 0.7300(6) -0.4572(7) 0.7658(4) 0.046(3) Uani 1 1 d . . .
H23 H 0.7219 -0.5092 0.7742 0.056 Uiso 1 1 calc R . .
N13 N 0.7099(5) -0.3621(5) 0.8519(3) 0.047(2) Uani 1 1 d . . .
C8 C 0.6111(5) 0.1516(6) 0.8557(4) 0.040(3) Uani 1 1 d . . .
H8 H 0.5867 0.1753 0.8729 0.049 Uiso 1 1 calc R . .
N3 N 0.7077(4) 0.1943(5) 0.8527(3) 0.040(2) Uani 1 1 d . . .
C15 C 0.6674(6) -0.2193(7) 0.9194(4) 0.051(3) Uani 1 1 d . . .
H15A H 0.7079 -0.2150 0.9410 0.061 Uiso 1 1 calc R . .
H15B H 0.6414 -0.2393 0.9361 0.061 Uiso 1 1 calc R . .
N11 N 0.6687(5) -0.2731(5) 0.8846(3) 0.048(3) Uani 1 1 d . . .
N2 N 0.6761(4) 0.2443(5) 0.7394(3) 0.046(2) Uani 1 1 d . . .
C7 C 0.5774(5) 0.1367(7) 0.7765(4) 0.047(3) Uani 1 1 d . . .
C2 C 0.7299(5) 0.2860(7) 0.7655(4) 0.045(3) Uani 1 1 d . . .
H2 H 0.7204 0.3378 0.7731 0.054 Uiso 1 1 calc R . .
C14 C 0.5819(5) -0.1289(6) 0.8829(3) 0.042(3) Uani 1 1 d . . .
H14 H 0.5576 -0.1530 0.9001 0.050 Uiso 1 1 calc R . .
C11 C 0.5788(5) -0.0404(6) 0.8839(3) 0.037(3) Uani 1 1 d . . .
H11 H 0.5529 -0.0231 0.9018 0.045 Uiso 1 1 calc R . .
C9 C 0.6596(5) 0.0589(6) 0.9210(3) 0.041(3) Uani 1 1 d . . .
H9A H 0.6306 0.0794 0.9349 0.049 Uiso 1 1 calc R . .
H9B H 0.6987 0.0574 0.9447 0.049 Uiso 1 1 calc R . .
C1 C 0.8217(6) 0.2287(7) 0.8042(4) 0.054(3) Uani 1 1 d . . .
C16 C 0.5340(5) -0.2204(6) 0.8180(4) 0.044(3) Uani 1 1 d . . .
H16A H 0.5128 -0.2396 0.8385 0.053 Uiso 1 1 calc R . .
H16B H 0.5048 -0.2152 0.7876 0.053 Uiso 1 1 calc R . .
C13 C 0.5394(5) -0.0809(8) 0.8080(4) 0.049(3) Uani 1 1 d . . .
C24 C 0.6785(6) -0.4019(6) 0.6974(4) 0.043(3) Uani 1 1 d . . .
C12 C 0.6788(6) -0.0793(7) 0.9187(4) 0.041(3) Uani 1 1 d . . .
C6 C 0.7169(7) 0.1401(7) 0.8850(4) 0.053(3) Uani 1 1 d . . .
C20 C 0.6459(6) -0.3786(7) 0.8368(4) 0.052(3) Uani 1 1 d . . .
H20 H 0.6376 -0.4288 0.8476 0.063 Uiso 1 1 calc R . .
C22 C 0.6208(5) -0.4241(6) 0.7524(3) 0.043(3) Uani 1 1 d . . .
H22A H 0.5866 -0.4163 0.7250 0.052 Uiso 1 1 calc R . .
H22B H 0.6175 -0.4753 0.7635 0.052 Uiso 1 1 calc R . .
C21 C 0.7550(6) -0.4167(7) 0.8494(3) 0.052(3) Uani 1 1 d . . .
H21A H 0.7415 -0.4674 0.8542 0.062 Uiso 1 1 calc R . .
H21B H 0.7923 -0.4065 0.8739 0.062 Uiso 1 1 calc R . .
C4 C 0.6202(5) 0.2488(7) 0.7486(4) 0.053(3) Uani 1 1 d . . .
H4A H 0.5874 0.2382 0.7206 0.064 Uiso 1 1 calc R . .
H4B H 0.6147 0.3003 0.7584 0.064 Uiso 1 1 calc R . .
C3 C 0.7536(6) 0.2479(7) 0.8497(4) 0.054(3) Uani 1 1 d . . .
H3A H 0.7406 0.2992 0.8539 0.065 Uiso 1 1 calc R . .
H3B H 0.7908 0.2378 0.8744 0.065 Uiso 1 1 calc R . .
N34 N -0.1280(7) 0.8646(9) 0.8653(6) 0.101(5) Uani 1 1 d . . .
C66 C -0.273(3) 0.868(2) 0.8095(10) 0.35(4) Uani 1 1 d . . .
H66A H -0.2522 0.8396 0.7914 0.425 Uiso 1 1 calc R . .
H66B H -0.2928 0.8327 0.8246 0.425 Uiso 1 1 calc R . .
C62 C -0.0900(14) 0.9160(15) 0.8578(12) 0.195(13) Uani 1 1 d . . .
H62 H -0.0999 0.9674 0.8580 0.234 Uiso 1 1 calc R . .
C65 C -0.227(2) 0.930(3) 0.8462(13) 0.26(2) Uani 1 1 d . . .
H65A H -0.2099 0.9648 0.8293 0.310 Uiso 1 1 calc R . .
H65B H -0.2504 0.9588 0.8617 0.310 Uiso 1 1 calc R . .
C10 C 0.5293(5) 0.0547(7) 0.8209(4) 0.045(3) Uani 1 1 d . . .
H10A H 0.5094 0.0747 0.8420 0.054 Uiso 1 1 calc R . .
H10B H 0.4989 0.0487 0.7911 0.054 Uiso 1 1 calc R . .
C64 C -0.182(2) 0.892(2) 0.878(2) 0.38(5) Uani 1 1 d . . .
H64A H -0.1996 0.8476 0.8879 0.461 Uiso 1 1 calc R . .
H64B H -0.1669 0.9250 0.9045 0.461 Uiso 1 1 calc R . .
C67 C -0.314(2) 0.927(6) 0.7823(18) 0.80(11) Uani 1 1 d . . .
H67A H -0.3460 0.9030 0.7582 1.205 Uiso 1 1 calc R . .
H67B H -0.2921 0.9610 0.7690 1.205 Uiso 1 1 calc R . .
H67C H -0.3316 0.9550 0.8020 1.205 Uiso 1 1 calc R . .
Cl9 Cl 0.34954(19) 0.2030(2) 0.74007(15) 0.0829(12) Uani 1 1 d . . .
Cl10 Cl 0.8465(2) 0.4120(2) 0.82230(18) 0.1151(17) Uani 1 1 d . . .
O2W O 0.2500 0.8454(5) 0.7500 0.064(4) Uani 1 2 d S . .
O1W O 0.5080(5) 0.2994(6) 0.8760(3) 0.093(3) Uani 1 1 d . . .
O9W O 0.4486(4) 0.0363(6) 0.6875(3) 0.077(3) Uani 1 1 d . . .
O3W O 0.4794(5) 0.2494(6) 0.7902(4) 0.104(4) Uani 1 1 d . . .
O5W O 0.5117(5) 0.4779(7) 0.7923(4) 0.100(4) Uani 1 1 d . . .
O6W O 0.3714(6) 0.3724(6) 1.0300(4) 0.107(4) Uani 1 1 d . . .
O4W O 0.3788(6) 0.7942(7) 0.7949(4) 0.124(4) Uani 1 1 d . . .
O10W O 0.4431(5) -0.3683(8) 0.7193(4) 0.114(4) Uani 1 1 d . . .
O7W O 0.2606(6) 0.3579(7) 0.9639(4) 0.109(4) Uani 1 1 d . . .
O8W O 0.4276(5) 0.6564(6) 0.7967(3) 0.093(3) Uani 1 1 d . . .
O11W O 0.4994(5) 0.3553(8) 0.7440(4) 0.118(4) Uani 1 1 d . . .
O12W O 0.4096(6) -0.4849(7) 0.6744(5) 0.135(5) Uani 1 1 d . . .
O13W O 0.4361(6) 0.3398(8) 0.6452(5) 0.135(5) Uani 1 1 d . . .
O14W O 0.1512(7) 0.4069(9) 0.9591(5) 0.148(5) Uani 1 1 d . . .
O15W O 0.2339(9) 0.2088(10) 0.9368(7) 0.194(8) Uani 1 1 d . . .
O16W O 0.8693(7) -0.3351(11) 0.9710(5) 0.181(7) Uani 1 1 d . . .
O18W O 0.3586(9) 0.2171(12) 0.6438(6) 0.202(8) Uani 1 1 d . . .
O17W O 0.1210(9) 0.5543(10) 0.9442(6) 0.192(7) Uani 1 1 d . . .
O19W O 0.8459(9) 0.4219(12) 0.9231(6) 0.221(9) Uani 1 1 d . . .
O20W O 0.1712(8) 0.686(2) 1.0067(6) 0.37(2) Uani 1 1 d . . .
O21W O -0.0717(8) 0.8363(11) 0.9913(6) 0.222(10) Uani 1 1 d . . .
O22W O 0.4185(11) 0.122(2) 0.6277(12) 0.40(2) Uani 1 1 d . . .
O24W O 0.5261(13) -0.522(3) 0.6592(9) 0.39(2) Uani 1 1 d . . .
O23W O 0.8796(10) 0.0745(12) 0.9056(10) 0.270(12) Uani 1 1 d . . .
O25W O 0.1261(9) 0.943(2) 0.9342(8) 0.347(19) Uani 1 1 d . . .
O26W O -0.0034(13) 0.5836(13) 0.9102(14) 0.39(2) Uani 1 1 d . . .
O27W O 0.1797(12) 0.106(2) 0.9795(10) 0.339(17) Uani 1 1 d . . .
O29W O 0.2532(19) 0.084(2) 0.9562(12) 0.390(19) Uani 1 1 d . . .
O28W O 0.5291(13) 0.271(4) 0.6085(9) 0.82(6) Uani 1 1 d . . .


_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 Cl2 2.263(3) . ?
Zn1 Cl3 2.270(3) . ?
Zn1 Cl4 2.278(3) . ?
Zn1 Cl1 2.286(3) . ?
N24 C36 1.403(13) . ?
N24 C33 1.422(12) . ?
N24 C35 1.453(12) . ?
O14 C32 1.228(12) . ?
O9 C25 1.223(13) . ?
N28 C42 1.383(13) . ?
N28 C41 1.429(12) . ?
N28 C39 1.448(13) . ?
O15 C37 1.217(12) . ?
O12 C42 1.183(12) . ?
O13 C46 1.211(12) . ?
O10 C29 1.253(11) . ?
N20 C32 1.378(13) . ?
N20 C30 1.450(12) . ?
N20 C28 1.467(12) . ?
O16 C43 1.233(12) . ?
N18 C25 1.346(13) . ?
N18 C26 1.446(13) . ?
N18 C27 1.453(13) . ?
N17 C25 1.381(13) . ?
N17 C28 1.436(11) 2_556 ?
N17 C26 1.459(12) 2_556 ?
N26 C36 1.396(13) . ?
N26 C39 1.451(14) . ?
N26 C38 1.461(12) . ?
N32 C46 1.419(13) . ?
N32 C48 1.449(12) . ?
N32 C47 1.456(12) . ?
O11 C36 1.211(12) . ?
N23 C37 1.396(14) . ?
N23 C34 1.439(13) . ?
N23 C35 1.441(13) . ?
N22 C29 1.377(12) . ?
N22 C33 1.439(13) . ?
N22 C31 1.469(13) . ?
C35 C38 1.585(15) . ?
N29 C43 1.360(13) . ?
N29 C44 1.452(12) . ?
N29 C48 1.480(13) 2_556 ?
N21 C32 1.380(14) . ?
N21 C31 1.426(13) . ?
N21 C34 1.458(13) . ?
N25 C37 1.355(14) . ?
N25 C38 1.414(13) . ?
N25 C40 1.454(13) . ?
N31 C46 1.378(13) . ?
N31 C47 1.426(13) 2_556 ?
N31 C45 1.456(12) . ?
N27 C43 1.374(14) . ?
N27 C40 1.446(13) . ?
N27 C41 1.448(13) . ?
N30 C42 1.386(13) . ?
N30 C45 1.430(13) . ?
N30 C44 1.468(13) . ?
N19 C29 1.331(13) . ?
N19 C27 1.448(13) . ?
N19 C30 1.453(12) . ?
C26 N17 1.459(12) 2_556 ?
C26 C26 1.533(18) 2_556 ?
C41 C44 1.556(13) . ?
C31 C30 1.561(13) . ?
C47 N31 1.426(13) 2_556 ?
C47 C47 1.565(18) 2_556 ?
C48 N29 1.480(13) 2_556 ?
C28 N17 1.436(11) 2_556 ?
N33 C53 1.330(19) . ?
N33 C54 1.331(17) . ?
N33 C52 1.470(17) . ?
C53 C55 1.384(19) . ?
C49 C49 1.54(3) 2_556 ?
C49 C50 1.579(19) . ?
C51 C52 1.488(18) . ?
C51 C50 1.536(17) . ?
C60 C58 1.350(19) . ?
C60 C61 1.37(2) . ?
C56 C54 1.371(18) . ?
C56 C57 1.426(18) . ?
C58 C59 1.37(2) . ?
C58 C57 1.504(19) . ?
C57 C55 1.429(19) . ?
C61 N34 1.306(19) . ?
C59 C62 1.43(3) . ?
Zn2 Cl5 2.246(3) . ?
Zn2 Cl7 2.259(4) . ?
Zn2 Cl6 2.280(3) . ?
Zn2 Cl8 2.285(4) . ?
O7 C19 1.222(12) . ?
O1 C1 1.213(14) . ?
N7 C12 1.345(14) . ?
N7 C9 1.449(13) . ?
N7 C11 1.461(13) . ?
N10 C13 1.390(14) . ?
N10 C16 1.450(13) . ?
N10 C14 1.452(12) . ?
O5 C7 1.236(13) . ?
O4 C18 1.212(14) . ?
O3 C12 1.227(13) . ?
N9 C12 1.366(14) . ?
N9 C15 1.435(14) . ?
N9 C14 1.460(13) . ?
N16 C24 1.361(13) . ?
N16 C23 1.421(14) . ?
N16 C22 1.449(13) . ?
N8 C13 1.384(14) . ?
N8 C11 1.425(12) . ?
N8 C10 1.430(13) . ?
O6 C13 1.214(13) . ?
N14 C19 1.362(13) . ?
N14 C22 1.428(12) . ?
N14 C20 1.477(13) . ?
N4 C7 1.353(14) . ?
N4 C5 1.450(13) . ?
N4 C4 1.456(13) . ?
C17 N11 1.433(13) . ?
C17 N12 1.451(13) . ?
C17 C20 1.549(14) . ?
N5 C6 1.361(15) . ?
N5 C9 1.418(13) . ?
N5 C8 1.475(13) . ?
N12 C19 1.367(13) . ?
N12 C16 1.444(13) . ?
O2 C6 1.230(14) . ?
C5 N3 1.490(14) . ?
C5 C8 1.567(15) . ?
O8 C24 1.261(13) . ?
N1 C1 1.345(15) . ?
N1 C3 1.447(13) . ?
N1 C2 1.462(14) . ?
C18 N13 1.362(14) . ?
C18 N11 1.403(14) . ?
N15 C24 1.311(14) 2_656 ?
N15 C23 1.450(14) . ?
N15 C21 1.462(12) . ?
N6 C7 1.347(14) . ?
N6 C8 1.428(13) . ?
N6 C10 1.458(13) . ?
C23 C23 1.534(19) 2_656 ?
N13 C21 1.438(14) . ?
N13 C20 1.444(15) . ?
N3 C6 1.339(14) . ?
N3 C3 1.448(13) . ?
C15 N11 1.431(13) . ?
N2 C1 1.379(14) 2_656 ?
N2 C4 1.416(13) . ?
N2 C2 1.453(14) . ?
C2 C2 1.52(2) 2_656 ?
C14 C11 1.553(15) . ?
C1 N2 1.379(14) 2_656 ?
C24 N15 1.311(14) 2_656 ?
N34 C62 1.33(3) . ?
N34 C64 1.50(3) . ?
C66 C67 1.48(7) . ?
C66 C65 1.68(4) . ?
C65 C64 1.36(5) . ?

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
Cl2 Zn1 Cl3 114.41(11) . . ?
Cl2 Zn1 Cl4 106.86(12) . . ?
Cl3 Zn1 Cl4 107.54(11) . . ?
Cl2 Zn1 Cl1 109.92(13) . . ?
Cl3 Zn1 Cl1 108.76(13) . . ?
Cl4 Zn1 Cl1 109.22(12) . . ?
C36 N24 C33 119.6(8) . . ?
C36 N24 C35 112.6(8) . . ?
C33 N24 C35 121.8(8) . . ?
C42 N28 C41 114.1(9) . . ?
C42 N28 C39 121.1(9) . . ?
C41 N28 C39 124.0(8) . . ?
C32 N20 C30 111.9(8) . . ?
C32 N20 C28 122.4(9) . . ?
C30 N20 C28 122.2(9) . . ?
C25 N18 C26 113.1(9) . . ?
C25 N18 C27 119.7(10) . . ?
C26 N18 C27 123.8(9) . . ?
C25 N17 C28 124.0(9) . 2_556 ?
C25 N17 C26 111.3(8) . 2_556 ?
C28 N17 C26 122.3(8) 2_556 2_556 ?
C36 N26 C39 123.7(8) . . ?
C36 N26 C38 113.1(8) . . ?
C39 N26 C38 121.7(9) . . ?
C46 N32 C48 119.3(9) . . ?
C46 N32 C47 112.7(8) . . ?
C48 N32 C47 124.1(8) . . ?
C37 N23 C34 121.0(10) . . ?
C37 N23 C35 112.9(9) . . ?
C34 N23 C35 123.2(9) . . ?
C29 N22 C33 123.0(9) . . ?
C29 N22 C31 110.3(8) . . ?
C33 N22 C31 122.9(8) . . ?
N23 C35 N24 114.4(8) . . ?
N23 C35 C38 101.9(8) . . ?
N24 C35 C38 103.3(8) . . ?
O11 C36 N26 125.3(10) . . ?
O11 C36 N24 127.6(10) . . ?
N26 C36 N24 107.1(8) . . ?
C43 N29 C44 112.5(9) . . ?
C43 N29 C48 122.4(9) . 2_556 ?
C44 N29 C48 123.4(9) . 2_556 ?
C32 N21 C31 113.4(9) . . ?
C32 N21 C34 119.2(10) . . ?
C31 N21 C34 124.9(9) . . ?
C37 N25 C38 114.2(9) . . ?
C37 N25 C40 120.4(9) . . ?
C38 N25 C40 122.6(9) . . ?
C46 N31 C47 113.9(8) . 2_556 ?
C46 N31 C45 120.3(9) . . ?
C47 N31 C45 122.2(8) 2_556 . ?
C43 N27 C40 120.0(9) . . ?
C43 N27 C41 112.9(9) . . ?
C40 N27 C41 125.1(9) . . ?
O13 C46 N31 128.6(10) . . ?
O13 C46 N32 125.3(10) . . ?
N31 C46 N32 106.2(10) . . ?
C42 N30 C45 119.7(9) . . ?
C42 N30 C44 113.8(8) . . ?
C45 N30 C44 123.0(9) . . ?
C29 N19 C27 122.6(9) . . ?
C29 N19 C30 112.1(8) . . ?
C27 N19 C30 124.4(9) . . ?
O9 C25 N18 127.8(10) . . ?
O9 C25 N17 123.9(10) . . ?
N18 C25 N17 108.3(10) . . ?
N25 C38 N26 116.8(9) . . ?
N25 C38 C35 103.4(9) . . ?
N26 C38 C35 102.9(8) . . ?
N18 C26 N17 114.9(9) . 2_556 ?
N18 C26 C26 103.4(9) . 2_556 ?
N17 C26 C26 103.6(9) 2_556 2_556 ?
N28 C41 N27 113.7(9) . . ?
N28 C41 C44 104.3(8) . . ?
N27 C41 C44 102.6(8) . . ?
N28 C39 N26 112.1(9) . . ?
O14 C32 N20 125.7(10) . . ?
O14 C32 N21 126.6(11) . . ?
N20 C32 N21 107.6(10) . . ?
N19 C27 N18 113.2(9) . . ?
O10 C29 N19 126.6(10) . . ?
O10 C29 N22 122.4(10) . . ?
N19 C29 N22 110.9(9) . . ?
O12 C42 N28 127.3(10) . . ?
O12 C42 N30 126.7(10) . . ?
N28 C42 N30 105.9(10) . . ?
O16 C43 N29 125.4(11) . . ?
O16 C43 N27 126.5(10) . . ?
N29 C43 N27 108.1(10) . . ?
N24 C33 N22 112.1(9) . . ?
N21 C31 N22 111.4(9) . . ?
N21 C31 C30 103.1(8) . . ?
N22 C31 C30 103.0(7) . . ?
N29 C44 N30 114.6(8) . . ?
N29 C44 C41 103.6(8) . . ?
N30 C44 C41 101.8(8) . . ?
N27 C40 N25 115.0(8) . . ?
N20 C30 N19 113.5(9) . . ?
N20 C30 C31 103.6(8) . . ?
N19 C30 C31 103.5(8) . . ?
N30 C45 N31 113.5(9) . . ?
N31 C47 N32 116.5(9) 2_556 . ?
N31 C47 C47 104.5(9) 2_556 2_556 ?
N32 C47 C47 102.4(9) . 2_556 ?
O15 C37 N25 127.8(11) . . ?
O15 C37 N23 125.1(11) . . ?
N25 C37 N23 106.9(9) . . ?
N32 C48 N29 110.8(8) . 2_556 ?
N23 C34 N21 112.2(8) . . ?
N17 C28 N20 113.5(8) 2_556 . ?
C53 N33 C54 121.7(15) . . ?
C53 N33 C52 117.9(13) . . ?
C54 N33 C52 120.4(14) . . ?
N33 C53 C55 119.7(15) . . ?
C49 C49 C50 115.6(9) 2_556 . ?
C52 C51 C50 110.0(11) . . ?
C58 C60 C61 119.0(16) . . ?
C54 C56 C57 119.0(14) . . ?
C60 C58 C59 121.3(16) . . ?
C60 C58 C57 121.0(14) . . ?
C59 C58 C57 117.8(15) . . ?
C51 C50 C49 112.7(12) . . ?
C56 C57 C55 115.9(14) . . ?
C56 C57 C58 121.2(13) . . ?
C55 C57 C58 122.8(13) . . ?
N34 C61 C60 123.1(15) . . ?
N33 C52 C51 112.9(12) . . ?
C58 C59 C62 115.1(19) . . ?
N33 C54 C56 122.5(15) . . ?
C53 C55 C57 121.1(15) . . ?
Cl5 Zn2 Cl7 114.57(16) . . ?
Cl5 Zn2 Cl6 108.87(12) . . ?
Cl7 Zn2 Cl6 109.14(12) . . ?
Cl5 Zn2 Cl8 109.63(14) . . ?
Cl7 Zn2 Cl8 106.62(16) . . ?
Cl6 Zn2 Cl8 107.79(13) . . ?
C12 N7 C9 124.0(9) . . ?
C12 N7 C11 112.5(9) . . ?
C9 N7 C11 122.4(9) . . ?
C13 N10 C16 121.1(9) . . ?
C13 N10 C14 111.5(9) . . ?
C16 N10 C14 120.8(9) . . ?
C12 N9 C15 123.5(9) . . ?
C12 N9 C14 111.9(9) . . ?
C15 N9 C14 120.5(9) . . ?
C24 N16 C23 109.9(9) . . ?
C24 N16 C22 124.9(9) . . ?
C23 N16 C22 122.0(8) . . ?
C13 N8 C11 111.8(9) . . ?
C13 N8 C10 119.6(9) . . ?
C11 N8 C10 125.4(9) . . ?
C19 N14 C22 121.6(9) . . ?
C19 N14 C20 112.0(9) . . ?
C22 N14 C20 125.9(9) . . ?
C7 N4 C5 111.5(9) . . ?
C7 N4 C4 123.2(10) . . ?
C5 N4 C4 122.5(10) . . ?
N11 C17 N12 115.3(9) . . ?
N11 C17 C20 101.7(9) . . ?
N12 C17 C20 102.2(8) . . ?
C6 N5 C9 122.4(10) . . ?
C6 N5 C8 111.8(9) . . ?
C9 N5 C8 123.6(9) . . ?
C19 N12 C16 121.4(9) . . ?
C19 N12 C17 113.9(9) . . ?
C16 N12 C17 121.3(8) . . ?
N4 C5 N3 113.5(9) . . ?
N4 C5 C8 103.1(9) . . ?
N3 C5 C8 103.1(9) . . ?
C1 N1 C3 121.3(10) . . ?
C1 N1 C2 111.4(9) . . ?
C3 N1 C2 122.4(9) . . ?
O4 C18 N13 127.5(12) . . ?
O4 C18 N11 125.3(11) . . ?
N13 C18 N11 107.1(11) . . ?
C24 N15 C23 111.7(9) 2_656 . ?
C24 N15 C21 121.9(10) 2_656 . ?
C23 N15 C21 121.5(9) . . ?
C7 N6 C8 113.0(9) . . ?
C7 N6 C10 123.6(10) . . ?
C8 N6 C10 121.9(8) . . ?
O7 C19 N14 126.8(10) . . ?
O7 C19 N12 125.3(11) . . ?
N14 C19 N12 107.9(9) . . ?
N16 C23 N15 114.5(9) . . ?
N16 C23 C23 104.8(10) . 2_656 ?
N15 C23 C23 101.9(11) . 2_656 ?
C18 N13 C21 121.3(10) . . ?
C18 N13 C20 111.6(10) . . ?
C21 N13 C20 123.0(10) . . ?
N6 C8 N5 114.8(9) . . ?
N6 C8 C5 102.6(8) . . ?
N5 C8 C5 102.5(9) . . ?
C6 N3 C3 123.9(10) . . ?
C6 N3 C5 111.1(9) . . ?
C3 N3 C5 121.1(9) . . ?
N11 C15 N9 115.2(9) . . ?
C18 N11 C15 120.9(10) . . ?
C18 N11 C17 113.6(9) . . ?
C15 N11 C17 123.7(10) . . ?
C1 N2 C4 121.2(10) 2_656 . ?
C1 N2 C2 110.2(9) 2_656 . ?
C4 N2 C2 123.3(9) . . ?
O5 C7 N6 126.0(11) . . ?
O5 C7 N4 124.2(11) . . ?
N6 C7 N4 109.7(10) . . ?
N2 C2 N1 112.2(9) . . ?
N2 C2 C2 104.4(10) . 2_656 ?
N1 C2 C2 103.4(10) . 2_656 ?
N10 C14 N9 112.6(8) . . ?
N10 C14 C11 103.0(9) . . ?
N9 C14 C11 102.9(8) . . ?
N8 C11 N7 114.9(8) . . ?
N8 C11 C14 104.9(8) . . ?
N7 C11 C14 103.0(9) . . ?
N5 C9 N7 115.6(9) . . ?
O1 C1 N1 125.2(12) . . ?
O1 C1 N2 125.3(12) . 2_656 ?
N1 C1 N2 109.4(11) . 2_656 ?
N12 C16 N10 112.1(9) . . ?
O6 C13 N8 125.5(12) . . ?
O6 C13 N10 126.2(12) . . ?
N8 C13 N10 108.2(9) . . ?
O8 C24 N15 127.2(10) . 2_656 ?
O8 C24 N16 122.1(11) . . ?
N15 C24 N16 110.6(10) 2_656 . ?
O3 C12 N7 125.7(11) . . ?
O3 C12 N9 125.1(11) . . ?
N7 C12 N9 109.2(10) . . ?
O2 C6 N3 124.9(13) . . ?
O2 C6 N5 124.2(12) . . ?
N3 C6 N5 110.9(11) . . ?
N13 C20 N14 113.9(10) . . ?
N13 C20 C17 105.3(10) . . ?
N14 C20 C17 103.5(9) . . ?
N14 C22 N16 114.8(9) . . ?
N13 C21 N15 112.9(9) . . ?
N2 C4 N4 111.7(9) . . ?
N1 C3 N3 112.9(10) . . ?
C61 N34 C62 117.9(17) . . ?
C61 N34 C64 122.3(19) . . ?
C62 N34 C64 119(2) . . ?
C67 C66 C65 95(5) . . ?
N34 C62 C59 123(2) . . ?
C64 C65 C66 111(4) . . ?
N8 C10 N6 112.5(8) . . ?
C65 C64 N34 119(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.125
_database_code_depnum_ccdc_archive 'CCDC 981776'
