# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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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_Cd

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C158 H172 Br Cd3 N18 O31 Ti4'
_chemical_formula_weight         3427.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2

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

_cell_length_a                   34.4419(13)
_cell_length_b                   16.7622(8)
_cell_length_c                   18.4473(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10650.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11722
_cell_measurement_theta_min      3.79
_cell_measurement_theta_max      55

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3522
_exptl_absorpt_coefficient_mu    4.258
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26815
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_sigmaI/netI    0.1186
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.79
_diffrn_reflns_theta_max         55.00
_reflns_number_total             11722
_reflns_number_gt                8154
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0988P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(12)
_refine_ls_number_reflns         11722
_refine_ls_number_parameters     783
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2054
_refine_ls_wR_factor_gt          0.1873
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.82225(6) 0.65309(13) 0.17004(11) 0.0464(5) Uani 1 1 d . . .
Ti2 Ti 0.83826(6) 0.77514(13) 0.32796(12) 0.0464(5) Uani 1 1 d . . .
Cd1 Cd 1.0000 0.5000 0.58940(6) 0.0475(3) Uani 1 2 d S . .
Cd2 Cd 0.99419(2) 0.62269(6) 0.74984(5) 0.0662(3) Uani 1 1 d . . .
Br1 Br 1.0000 0.5000 0.44943(10) 0.0841(7) Uani 1 2 d S . .
N1 N 0.8740(2) 0.7210(6) 0.1371(5) 0.049(2) Uani 1 1 d . . .
N2 N 0.7966(3) 0.7611(6) 0.1117(6) 0.051(3) Uani 1 1 d . . .
N4 N 0.8632(3) 0.6593(6) 0.3615(5) 0.048(2) Uani 1 1 d . . .
N5 N 0.7894(2) 0.7177(5) 0.3901(5) 0.042(2) Uani 1 1 d . . .
O1 O 0.9354(3) 0.5801(8) -0.2015(7) 0.109(5) Uani 1 1 d . . .
O2 O 0.9754(3) 0.6399(7) -0.1317(6) 0.080(3) Uani 1 1 d . . .
O3 O 0.8327(2) 0.6000(4) 0.0799(4) 0.050(2) Uani 1 1 d . . .
O4 O 0.7707(2) 0.6205(5) 0.1687(4) 0.0484(19) Uani 1 1 d . . .
O5 O 0.8471(2) 0.5735(5) 0.2232(4) 0.054(2) Uani 1 1 d . . .
O6 O 0.82104(18) 0.7181(4) 0.2498(4) 0.0449(17) Uani 1 1 d . . .
O7 O 0.9871(2) 0.6324(6) 0.6165(5) 0.060(2) Uani 1 1 d . . .
O8 O 0.9657(2) 0.7252(7) 0.6927(5) 0.085(3) Uani 1 1 d . . .
O9 O 1.0000 0.5000 0.7182(8) 0.104(5) Uani 1 2 d S . .
O10 O 0.8619(2) 0.8077(5) 0.4184(4) 0.050(2) Uani 1 1 d . . .
O11 O 0.80307(19) 0.8603(5) 0.3236(4) 0.0461(19) Uani 1 1 d . . .
O12 O 0.8807(2) 0.8108(5) 0.2742(4) 0.055(2) Uani 1 1 d . . .
C1 C 0.9439(4) 0.6070(9) -0.1417(9) 0.071(4) Uani 1 1 d . . .
C2 C 0.91487(18) 0.6034(5) -0.0830(4) 0.061(3) Uani 1 1 d G . .
C3 C 0.92332(16) 0.6353(5) -0.0153(4) 0.065(4) Uani 1 1 d G . .
H3A H 0.9474 0.6587 -0.0068 0.078 Uiso 1 1 calc R . .
C4 C 0.8958(2) 0.6323(5) 0.0398(3) 0.052(3) Uani 1 1 d G . .
C5 C 0.85983(18) 0.5973(5) 0.0270(3) 0.051(3) Uani 1 1 d G . .
C6 C 0.85139(16) 0.5655(5) -0.0407(4) 0.054(3) Uani 1 1 d G . .
C7 C 0.8789(2) 0.5685(5) -0.0957(3) 0.064(4) Uani 1 1 d G . .
H7A H 0.8733 0.5472 -0.1411 0.077 Uiso 1 1 calc R . .
C8 C 0.8111(3) 0.5249(8) -0.0568(7) 0.056(3) Uani 1 1 d . . .
C9 C 0.8076(3) 0.5024(10) -0.1385(7) 0.062(3) Uani 1 1 d . . .
H9A H 0.7828 0.4779 -0.1471 0.093 Uiso 1 1 calc R . .
H9B H 0.8279 0.4657 -0.1511 0.093 Uiso 1 1 calc R . .
H9C H 0.8099 0.5496 -0.1675 0.093 Uiso 1 1 calc R . .
C10 C 0.8085(4) 0.4499(8) -0.0093(8) 0.069(4) Uani 1 1 d . . .
H10A H 0.7842 0.4234 -0.0182 0.104 Uiso 1 1 calc R . .
H10B H 0.8100 0.4648 0.0408 0.104 Uiso 1 1 calc R . .
H10C H 0.8295 0.4146 -0.0209 0.104 Uiso 1 1 calc R . .
C11 C 0.7767(3) 0.5803(7) -0.0389(7) 0.053(3) Uani 1 1 d . . .
H11A H 0.7528 0.5535 -0.0500 0.079 Uiso 1 1 calc R . .
H11B H 0.7786 0.6281 -0.0674 0.079 Uiso 1 1 calc R . .
H11C H 0.7773 0.5938 0.0116 0.079 Uiso 1 1 calc R . .
C12 C 0.9041(3) 0.6656(8) 0.1156(7) 0.056(3) Uani 1 1 d . . .
H12A H 0.9054 0.6221 0.1501 0.067 Uiso 1 1 calc R . .
H12B H 0.9290 0.6926 0.1155 0.067 Uiso 1 1 calc R . .
C13 C 0.8653(3) 0.7862(7) 0.0866(7) 0.053(3) Uani 1 1 d . . .
H13A H 0.8616 0.7616 0.0389 0.063 Uiso 1 1 calc R . .
C14 C 0.8981(4) 0.8459(9) 0.0784(8) 0.071(4) Uani 1 1 d . . .
H14A H 0.9208 0.8189 0.0594 0.086 Uiso 1 1 calc R . .
H14B H 0.9047 0.8673 0.1256 0.086 Uiso 1 1 calc R . .
C15 C 0.8868(4) 0.9163(10) 0.0264(9) 0.088(5) Uani 1 1 d . . .
H15A H 0.9069 0.9569 0.0280 0.106 Uiso 1 1 calc R . .
H15B H 0.8852 0.8966 -0.0230 0.106 Uiso 1 1 calc R . .
C16 C 0.8489(4) 0.9521(8) 0.0477(8) 0.063(4) Uani 1 1 d . . .
H16A H 0.8418 0.9926 0.0126 0.076 Uiso 1 1 calc R . .
H16B H 0.8518 0.9780 0.0945 0.076 Uiso 1 1 calc R . .
C17 C 0.8160(3) 0.8894(8) 0.0525(7) 0.057(3) Uani 1 1 d . . .
H17A H 0.7921 0.9148 0.0681 0.069 Uiso 1 1 calc R . .
H17B H 0.8116 0.8658 0.0052 0.069 Uiso 1 1 calc R . .
C18 C 0.8274(3) 0.8255(7) 0.1059(6) 0.049(3) Uani 1 1 d . . .
H18A H 0.8302 0.8504 0.1537 0.059 Uiso 1 1 calc R . .
C19 C 0.7632(3) 0.7902(7) 0.1497(7) 0.051(3) Uani 1 1 d . . .
H19A H 0.7531 0.8358 0.1233 0.061 Uiso 1 1 calc R . .
H19B H 0.7716 0.8093 0.1968 0.061 Uiso 1 1 calc R . .
C20 C 0.73013(16) 0.7325(4) 0.1615(5) 0.044(3) Uani 1 1 d G . .
C21 C 0.6934(2) 0.7661(4) 0.1683(5) 0.053(3) Uani 1 1 d G . .
H21A H 0.6903 0.8210 0.1638 0.063 Uiso 1 1 calc R . .
C22 C 0.66144(15) 0.7177(5) 0.1817(5) 0.064(4) Uani 1 1 d G . .
C23 C 0.66618(18) 0.6357(5) 0.1884(5) 0.066(4) Uani 1 1 d G . .
H23A H 0.6448 0.6033 0.1973 0.079 Uiso 1 1 calc R . .
C24 C 0.7029(2) 0.6021(4) 0.1816(5) 0.054(3) Uani 1 1 d GD . .
C25 C 0.73487(16) 0.6504(4) 0.1682(5) 0.046(3) Uani 1 1 d G . .
C26 C 0.7074(3) 0.5092(7) 0.1896(6) 0.056(3) Uani 1 1 d D . .
C27 C 0.7279(4) 0.4746(7) 0.1218(7) 0.065(4) Uani 1 1 d D . .
H27A H 0.7305 0.4178 0.1269 0.097 Uiso 1 1 calc R . .
H27B H 0.7532 0.4981 0.1170 0.097 Uiso 1 1 calc R . .
H27C H 0.7128 0.4863 0.0794 0.097 Uiso 1 1 calc R . .
C28 C 0.6682(4) 0.4637(8) 0.1963(11) 0.096(6) Uani 1 1 d D . .
H28A H 0.6732 0.4076 0.2016 0.144 Uiso 1 1 calc R . .
H28B H 0.6529 0.4726 0.1535 0.144 Uiso 1 1 calc R . .
H28C H 0.6543 0.4828 0.2380 0.144 Uiso 1 1 calc R . .
C29 C 0.7291(4) 0.4934(10) 0.2578(8) 0.085(4) Uani 1 1 d . . .
H29A H 0.7320 0.4369 0.2643 0.128 Uiso 1 1 calc R . .
H29B H 0.7151 0.5154 0.2981 0.128 Uiso 1 1 calc R . .
H29C H 0.7543 0.5177 0.2549 0.128 Uiso 1 1 calc R . .
N3 N 0.5526(2) 0.8277(6) 0.2336(7) 0.111(3) Uani 1 1 d G . .
C30 C 0.5781(3) 0.8646(6) 0.1858(7) 0.111(3) Uani 1 1 d G . .
H30A H 0.5718 0.9138 0.1656 0.133 Uiso 1 1 calc R . .
C31 C 0.6131(3) 0.8281(7) 0.1681(7) 0.111(3) Uani 1 1 d G . .
H31A H 0.6301 0.8528 0.1361 0.133 Uiso 1 1 calc R . .
C32 C 0.6226(2) 0.7546(7) 0.1983(8) 0.111(3) Uani 1 1 d G . .
C33 C 0.5971(3) 0.7177(6) 0.2461(7) 0.111(3) Uani 1 1 d G . .
H33A H 0.6034 0.6686 0.2663 0.133 Uiso 1 1 calc R . .
C34 C 0.5621(3) 0.7543(7) 0.2638(6) 0.111(3) Uani 1 1 d G . .
H34A H 0.5451 0.7296 0.2958 0.133 Uiso 1 1 calc R . .
C35 C 0.9664(4) 0.6926(9) 0.6290(8) 0.063(4) Uani 1 1 d . . .
C36 C 0.94014(19) 0.7278(5) 0.5705(3) 0.061(4) Uani 1 1 d G . .
C37 C 0.9190(2) 0.7971(5) 0.5831(3) 0.058(3) Uani 1 1 d G . .
H37A H 0.9224 0.8251 0.6262 0.070 Uiso 1 1 calc R . .
C38 C 0.8929(2) 0.8245(4) 0.5314(4) 0.069(4) Uani 1 1 d GD . .
C39 C 0.88789(19) 0.7827(4) 0.4670(3) 0.047(3) Uani 1 1 d G . .
C40 C 0.9090(2) 0.7134(4) 0.4544(3) 0.049(3) Uani 1 1 d G . .
C41 C 0.9351(2) 0.6860(4) 0.5061(4) 0.043(3) Uani 1 1 d G . .
H41A H 0.9493 0.6396 0.4977 0.051 Uiso 1 1 calc R . .
C42 C 0.8720(4) 0.9090(8) 0.5454(8) 0.068(4) Uani 1 1 d D . .
C43 C 0.8269(4) 0.8990(10) 0.5394(9) 0.085(5) Uani 1 1 d . . .
H43A H 0.8146 0.9495 0.5480 0.128 Uiso 1 1 calc R . .
H43B H 0.8182 0.8610 0.5747 0.128 Uiso 1 1 calc R . .
H43C H 0.8204 0.8805 0.4917 0.128 Uiso 1 1 calc R . .
C44 C 0.8867(5) 0.9663(9) 0.4866(10) 0.087(5) Uani 1 1 d . . .
H44A H 0.8749 1.0177 0.4933 0.130 Uiso 1 1 calc R . .
H44B H 0.8798 0.9458 0.4397 0.130 Uiso 1 1 calc R . .
H44C H 0.9144 0.9712 0.4900 0.130 Uiso 1 1 calc R . .
C45 C 0.8850(7) 0.9446(11) 0.6222(9) 0.129(9) Uani 1 1 d . . .
H45A H 0.8725 0.9949 0.6299 0.193 Uiso 1 1 calc R . .
H45B H 0.9127 0.9519 0.6226 0.193 Uiso 1 1 calc R . .
H45C H 0.8778 0.9082 0.6600 0.193 Uiso 1 1 calc R . .
C46 C 0.8392(3) 0.6170(8) 0.4156(7) 0.057(3) Uani 1 1 d . . .
H46A H 0.8436 0.6405 0.4635 0.069 Uiso 1 1 calc R . .
C47 C 0.8490(4) 0.5255(7) 0.4185(8) 0.064(4) Uani 1 1 d . . .
H47A H 0.8461 0.5022 0.3706 0.077 Uiso 1 1 calc R . .
H47B H 0.8757 0.5180 0.4340 0.077 Uiso 1 1 calc R . .
C48 C 0.8221(4) 0.4857(9) 0.4703(7) 0.075(4) Uani 1 1 d . . .
H48A H 0.8265 0.5077 0.5183 0.090 Uiso 1 1 calc R . .
H48B H 0.8284 0.4293 0.4722 0.090 Uiso 1 1 calc R . .
C49 C 0.7800(3) 0.4948(8) 0.4516(7) 0.065(3) Uani 1 1 d D . .
H49A H 0.7640 0.4681 0.4875 0.077 Uiso 1 1 calc R . .
H49B H 0.7748 0.4712 0.4046 0.077 Uiso 1 1 calc R . .
C50 C 0.7708(4) 0.5836(8) 0.4502(7) 0.067(4) Uani 1 1 d D . .
H50A H 0.7746 0.6059 0.4982 0.081 Uiso 1 1 calc R . .
H50B H 0.7438 0.5913 0.4368 0.081 Uiso 1 1 calc R . .
C51 C 0.7975(3) 0.6281(8) 0.3947(7) 0.051(3) Uani 1 1 d . . .
H51A H 0.7935 0.6047 0.3466 0.062 Uiso 1 1 calc R . .
C52 C 0.7513(3) 0.7296(7) 0.3520(6) 0.049(3) Uani 1 1 d . . .
H52A H 0.7535 0.7099 0.3028 0.058 Uiso 1 1 calc R . .
H52B H 0.7315 0.6985 0.3765 0.058 Uiso 1 1 calc R . .
C53 C 0.73882(19) 0.8152(3) 0.3500(4) 0.047(3) Uani 1 1 d G . .
C54 C 0.69960(17) 0.8322(4) 0.3587(4) 0.050(3) Uani 1 1 d G . .
H54A H 0.6822 0.7915 0.3697 0.060 Uiso 1 1 calc R . .
C55 C 0.68636(13) 0.9101(4) 0.3511(4) 0.043(3) Uani 1 1 d G . .
C56 C 0.71234(19) 0.9710(3) 0.3347(4) 0.050(3) Uani 1 1 d G . .
H56A H 0.7035 1.0231 0.3295 0.060 Uiso 1 1 calc R . .
C57 C 0.75156(17) 0.9539(4) 0.3259(4) 0.047(3) Uani 1 1 d GD . .
C58 C 0.76480(13) 0.8760(4) 0.3336(4) 0.044(3) Uani 1 1 d G . .
C59 C 0.7796(3) 1.0250(7) 0.3086(7) 0.056(3) Uani 1 1 d D . .
C60 C 0.8025(3) 1.0069(9) 0.2378(7) 0.061(3) Uani 1 1 d . . .
H60A H 0.7846 0.9998 0.1984 0.092 Uiso 1 1 calc R . .
H60B H 0.8175 0.9591 0.2440 0.092 Uiso 1 1 calc R . .
H60C H 0.8196 1.0507 0.2271 0.092 Uiso 1 1 calc R . .
C61 C 0.8087(4) 1.0329(9) 0.3707(8) 0.076(4) Uani 1 1 d . . .
H61A H 0.8264 1.0756 0.3605 0.114 Uiso 1 1 calc R . .
H61B H 0.8229 0.9839 0.3758 0.114 Uiso 1 1 calc R . .
H61C H 0.7950 1.0441 0.4150 0.114 Uiso 1 1 calc R . .
C62 C 0.7597(4) 1.1038(8) 0.3002(7) 0.061(4) Uani 1 1 d . . .
H62A H 0.7411 1.1006 0.2617 0.091 Uiso 1 1 calc R . .
H62B H 0.7786 1.1441 0.2891 0.091 Uiso 1 1 calc R . .
H62C H 0.7467 1.1172 0.3446 0.091 Uiso 1 1 calc R . .
N6 N 0.56578(15) 0.9694(5) 0.3921(5) 0.072(3) Uani 1 1 d G . .
C63 C 0.58093(19) 0.8978(4) 0.4175(4) 0.065(4) Uani 1 1 d G . .
H63A H 0.5653 0.8630 0.4438 0.079 Uiso 1 1 calc R . .
C64 C 0.6194(2) 0.8782(4) 0.4035(5) 0.060(3) Uani 1 1 d G . .
H64A H 0.6296 0.8303 0.4205 0.072 Uiso 1 1 calc R . .
C65 C 0.64277(15) 0.9302(5) 0.3642(5) 0.061(3) Uani 1 1 d G . .
C66 C 0.6276(2) 1.0018(5) 0.3389(5) 0.082(5) Uani 1 1 d G . .
H66A H 0.6432 1.0366 0.3126 0.099 Uiso 1 1 calc R . .
C67 C 0.5891(2) 1.0214(4) 0.3528(5) 0.078(5) Uani 1 1 d G . .
H67A H 0.5790 1.0693 0.3358 0.093 Uiso 1 1 calc R . .
C68 C 0.8563(4) 0.4963(11) 0.2050(8) 0.087(5) Uani 1 1 d . . .
H68A H 0.8695 0.4713 0.2448 0.130 Uiso 1 1 calc R . .
H68B H 0.8730 0.4965 0.1633 0.130 Uiso 1 1 calc R . .
H68C H 0.8330 0.4674 0.1941 0.130 Uiso 1 1 calc R . .
C69 C 0.9110(4) 0.8655(10) 0.2920(9) 0.086(5) Uani 1 1 d . . .
H69A H 0.9288 0.8695 0.2521 0.129 Uiso 1 1 calc R . .
H69B H 0.9246 0.8468 0.3341 0.129 Uiso 1 1 calc R . .
H69C H 0.9001 0.9171 0.3018 0.129 Uiso 1 1 calc R . .
C70 C 0.9048(3) 0.6704(8) 0.3833(6) 0.051(3) Uani 1 1 d . . .
H77A H 0.9181 0.7003 0.3459 0.062 Uiso 1 1 calc R . .
H77B H 0.9171 0.6185 0.3869 0.062 Uiso 1 1 calc R . .
O15 O 0.7513(3) 0.2713(7) 0.0267(7) 0.103(4) Uiso 1 1 d . . .
C71 C 0.7824(6) 0.2326(13) 0.0214(13) 0.120(7) Uiso 1 1 d . . .
N7 N 0.8099(4) 0.2349(9) 0.0692(9) 0.098(4) Uiso 1 1 d . . .
C72 C 0.8428(11) 0.186(2) 0.038(2) 0.214(14) Uiso 1 1 d . . .
C73 C 0.8046(9) 0.281(2) 0.127(2) 0.179(11) Uiso 1 1 d . . .
O16 O 0.8342(7) 0.6757(14) 0.7317(14) 0.222(9) Uiso 1 1 d . . .
C74 C 0.8658(6) 0.7144(14) 0.7496(15) 0.124(7) Uiso 1 1 d . . .
N8 N 0.8614(5) 0.7517(11) 0.8052(11) 0.123(6) Uiso 1 1 d . . .
C75 C 0.8338(6) 0.7529(13) 0.8630(13) 0.121(7) Uiso 1 1 d . . .
C76 C 0.8987(7) 0.7841(15) 0.8244(15) 0.149(9) Uiso 1 1 d . . .
O14 O 0.8252(7) 0.6908(13) 0.5959(14) 0.219(9) Uiso 1 1 d . . .
O13 O 0.7453(5) 0.2648(12) 0.4559(11) 0.187 Uiso 1 1 d D . .
C77 C 0.7802(6) 0.2590(18) 0.4533(13) 0.175 Uiso 1 1 d D . .
N9 N 0.8102(5) 0.2779(13) 0.4020(11) 0.152 Uiso 1 1 d D . .
C78 C 0.8031(6) 0.3155(18) 0.3314(12) 0.181 Uiso 1 1 d D . .
C79 C 0.8508(6) 0.2460(18) 0.4160(16) 0.193 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ti1 0.0504(11) 0.0522(14) 0.0367(11) 0.0005(10) -0.0008(9) 0.0036(10)
Ti2 0.0490(11) 0.0504(14) 0.0400(12) 0.0006(11) -0.0012(9) 0.0051(11)
Cd1 0.0484(6) 0.0581(7) 0.0361(6) 0.000 0.000 0.0004(6)
Cd2 0.0540(5) 0.0936(7) 0.0508(5) -0.0134(5) -0.0044(5) 0.0038(5)
Br1 0.0976(14) 0.1154(18) 0.0394(9) 0.000 0.000 0.0322(16)
N1 0.050(5) 0.064(7) 0.032(5) 0.002(5) 0.014(4) 0.004(5)
N2 0.058(5) 0.039(6) 0.057(7) 0.008(5) 0.008(5) 0.001(5)
N4 0.058(5) 0.051(6) 0.034(5) 0.006(5) -0.005(4) 0.005(5)
N5 0.053(5) 0.035(5) 0.037(5) 0.000(4) -0.003(4) 0.010(5)
O1 0.080(6) 0.154(12) 0.093(9) -0.074(8) 0.044(6) -0.049(7)
O2 0.052(5) 0.116(9) 0.073(7) -0.003(6) 0.011(4) -0.018(6)
O3 0.052(4) 0.050(5) 0.049(5) -0.003(4) 0.001(4) 0.000(4)
O4 0.055(4) 0.048(5) 0.042(4) 0.008(4) -0.002(3) -0.003(4)
O5 0.064(5) 0.058(5) 0.041(5) 0.002(4) 0.006(4) 0.013(4)
O6 0.047(3) 0.051(5) 0.036(4) 0.007(4) -0.004(4) 0.002(3)
O7 0.049(4) 0.066(6) 0.064(6) -0.021(5) -0.008(4) 0.007(5)
O8 0.057(5) 0.140(10) 0.059(7) -0.049(6) 0.000(4) 0.010(6)
O9 0.143(12) 0.102(11) 0.067(9) 0.000 0.000 -0.038(12)
O10 0.050(4) 0.055(5) 0.044(5) -0.020(4) -0.009(4) 0.009(4)
O11 0.048(4) 0.049(5) 0.041(4) -0.003(4) 0.000(3) 0.006(4)
O12 0.044(4) 0.079(6) 0.043(5) -0.003(4) 0.001(3) -0.010(4)
C1 0.065(9) 0.067(10) 0.081(11) -0.011(9) 0.020(8) 0.004(8)
C2 0.060(7) 0.068(9) 0.056(8) -0.017(7) 0.019(6) 0.008(7)
C3 0.054(7) 0.068(10) 0.073(10) -0.008(8) 0.021(6) 0.002(7)
C4 0.062(7) 0.051(8) 0.045(7) 0.002(6) -0.005(5) 0.010(7)
C5 0.044(6) 0.060(9) 0.050(8) -0.014(6) 0.009(5) 0.013(6)
C6 0.060(7) 0.051(8) 0.051(8) -0.004(6) 0.010(6) 0.001(6)
C7 0.046(7) 0.078(10) 0.068(9) -0.027(8) -0.007(6) 0.001(7)
C8 0.054(7) 0.064(10) 0.050(7) 0.000(6) -0.005(5) 0.002(6)
C9 0.063(7) 0.060(8) 0.062(8) -0.025(9) 0.009(6) -0.018(7)
C10 0.094(10) 0.060(9) 0.055(9) -0.005(7) 0.021(7) 0.013(8)
C11 0.047(6) 0.053(8) 0.058(8) 0.004(6) 0.002(5) 0.000(6)
C12 0.043(6) 0.060(9) 0.064(9) -0.007(7) 0.001(6) -0.011(6)
C13 0.065(7) 0.044(7) 0.050(7) -0.011(6) 0.010(6) -0.009(6)
C14 0.066(8) 0.096(12) 0.052(8) -0.004(8) 0.002(6) -0.004(8)
C15 0.098(11) 0.092(12) 0.074(11) -0.007(10) 0.025(9) -0.038(10)
C16 0.074(9) 0.058(9) 0.057(8) -0.006(7) -0.005(7) -0.016(7)
C17 0.057(7) 0.057(8) 0.057(8) 0.014(7) 0.004(6) 0.001(7)
C18 0.063(7) 0.049(8) 0.037(7) 0.001(6) -0.007(5) -0.013(6)
C19 0.059(7) 0.038(7) 0.055(8) 0.004(6) -0.001(6) 0.004(6)
C20 0.037(6) 0.053(8) 0.042(7) 0.006(6) -0.001(5) 0.009(6)
C21 0.064(8) 0.053(8) 0.040(7) 0.002(6) 0.000(5) 0.001(7)
C22 0.046(7) 0.094(12) 0.053(8) -0.006(8) 0.005(6) 0.018(8)
C23 0.071(9) 0.048(9) 0.078(10) 0.005(7) 0.015(7) -0.006(7)
C24 0.064(7) 0.056(8) 0.043(7) -0.002(6) 0.011(5) -0.012(7)
C25 0.056(7) 0.046(8) 0.034(6) -0.010(6) 0.000(5) 0.008(6)
C26 0.051(6) 0.052(8) 0.064(8) 0.003(7) 0.011(5) -0.008(7)
C27 0.069(8) 0.042(8) 0.083(10) -0.010(7) -0.004(7) -0.001(6)
C28 0.091(11) 0.050(9) 0.147(18) 0.003(10) 0.022(11) -0.020(8)
C29 0.111(10) 0.070(9) 0.075(10) 0.024(11) 0.005(8) -0.024(9)
N3 0.078(4) 0.104(6) 0.151(8) 0.018(5) 0.030(4) -0.009(4)
C30 0.078(4) 0.104(6) 0.151(8) 0.018(5) 0.030(4) -0.009(4)
C31 0.078(4) 0.104(6) 0.151(8) 0.018(5) 0.030(4) -0.009(4)
C32 0.078(4) 0.104(6) 0.151(8) 0.018(5) 0.030(4) -0.009(4)
C33 0.078(4) 0.104(6) 0.151(8) 0.018(5) 0.030(4) -0.009(4)
C34 0.078(4) 0.104(6) 0.151(8) 0.018(5) 0.030(4) -0.009(4)
C35 0.065(8) 0.070(10) 0.054(9) 0.002(8) -0.010(6) -0.017(8)
C36 0.046(6) 0.093(11) 0.043(8) 0.008(7) 0.003(5) -0.001(7)
C37 0.048(6) 0.083(10) 0.043(7) -0.001(7) -0.004(6) 0.016(7)
C38 0.062(8) 0.066(10) 0.078(11) 0.004(8) 0.001(7) 0.002(7)
C39 0.049(6) 0.062(9) 0.031(7) -0.011(6) 0.002(5) -0.003(6)
C40 0.065(7) 0.043(8) 0.040(7) -0.011(6) 0.007(6) 0.004(6)
C41 0.052(6) 0.049(7) 0.026(6) 0.013(5) -0.009(5) 0.001(6)
C42 0.065(8) 0.086(11) 0.053(8) -0.035(8) -0.016(6) 0.024(8)
C43 0.076(9) 0.094(12) 0.086(12) -0.011(9) 0.002(8) 0.045(9)
C44 0.110(11) 0.060(9) 0.091(12) -0.011(9) -0.047(10) 0.006(9)
C45 0.23(2) 0.096(14) 0.060(11) -0.042(10) -0.002(13) 0.088(15)
C46 0.069(7) 0.068(9) 0.035(6) -0.002(7) -0.009(6) -0.008(7)
C47 0.064(7) 0.042(8) 0.085(10) 0.008(7) -0.006(7) 0.010(6)
C48 0.114(11) 0.069(11) 0.042(7) 0.008(7) -0.005(7) 0.002(9)
C49 0.062(7) 0.064(9) 0.067(8) 0.035(8) 0.005(6) 0.012(8)
C50 0.082(9) 0.080(10) 0.040(7) 0.024(7) 0.000(6) -0.013(8)
C51 0.043(6) 0.062(8) 0.049(7) 0.008(6) 0.004(5) 0.004(6)
C52 0.055(6) 0.058(8) 0.034(6) -0.001(6) 0.003(5) 0.007(6)
C53 0.063(7) 0.050(8) 0.027(6) -0.003(5) 0.000(5) 0.001(7)
C54 0.044(6) 0.065(9) 0.039(7) 0.001(6) 0.005(5) 0.005(6)
C55 0.041(6) 0.046(7) 0.040(6) 0.007(5) 0.014(5) 0.001(6)
C56 0.056(7) 0.046(8) 0.046(7) 0.007(6) 0.005(5) 0.022(6)
C57 0.060(7) 0.046(8) 0.035(6) -0.008(6) -0.004(5) 0.003(6)
C58 0.053(7) 0.051(8) 0.027(6) 0.007(6) -0.009(5) 0.011(7)
C59 0.063(7) 0.055(9) 0.052(8) -0.001(6) -0.002(6) -0.005(7)
C60 0.060(6) 0.053(8) 0.070(8) 0.007(8) 0.008(6) -0.009(7)
C61 0.087(10) 0.073(10) 0.067(10) -0.005(8) -0.010(7) -0.019(8)
C62 0.064(7) 0.061(9) 0.058(9) -0.008(7) 0.010(6) -0.001(7)
N6 0.074(7) 0.068(8) 0.075(8) 0.017(6) 0.027(6) 0.024(6)
C63 0.067(8) 0.086(11) 0.043(7) 0.006(7) 0.020(6) 0.001(8)
C64 0.048(6) 0.068(9) 0.065(8) 0.005(8) 0.004(6) -0.006(7)
C65 0.062(7) 0.073(10) 0.050(8) 0.008(7) -0.004(6) 0.014(7)
C66 0.091(10) 0.069(9) 0.087(10) 0.049(10) 0.042(8) 0.023(9)
C67 0.051(7) 0.091(13) 0.091(11) 0.034(9) 0.034(7) 0.018(7)
C68 0.105(10) 0.074(10) 0.081(10) -0.044(10) -0.027(8) 0.023(10)
C69 0.078(9) 0.106(14) 0.075(10) -0.011(10) -0.008(8) -0.012(9)
C70 0.059(7) 0.050(8) 0.045(7) 0.009(6) -0.004(5) -0.006(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O6 1.832(8) . ?
Ti1 O4 1.859(7) . ?
Ti1 O5 1.864(8) . ?
Ti1 O3 1.921(8) . ?
Ti1 N1 2.200(9) . ?
Ti1 N2 2.284(10) . ?
Ti2 O6 1.829(8) . ?
Ti2 O12 1.864(7) . ?
Ti2 O11 1.874(7) . ?
Ti2 O10 1.936(7) . ?
Ti2 N4 2.211(9) . ?
Ti2 N5 2.252(9) . ?
Cd1 O7 2.319(9) . ?
Cd1 O7 2.319(9) 2_765 ?
Cd1 N6 2.348(5) 3_566 ?
Cd1 N6 2.348(5) 4_646 ?
Cd1 O9 2.377(15) . ?
Cd1 Br1 2.582(2) . ?
Cd2 O9 2.147(4) . ?
Cd2 N3 2.199(7) 3_566 ?
Cd2 O8 2.242(12) . ?
Cd2 O2 2.298(10) 1_556 ?
Cd2 O1 2.327(9) 1_556 ?
Cd2 O7 2.477(9) . ?
Cd2 C1 2.658(14) 1_556 ?
Cd2 C35 2.695(14) . ?
N1 C12 1.448(15) . ?
N1 C13 1.466(15) . ?
N2 C19 1.435(15) . ?
N2 C18 1.516(14) . ?
N4 C46 1.478(15) . ?
N4 C70 1.498(15) . ?
N5 C52 1.502(14) . ?
N5 C51 1.529(15) . ?
O1 C1 1.227(19) . ?
O1 Cd2 2.327(9) 1_554 ?
O2 C1 1.229(16) . ?
O2 Cd2 2.298(10) 1_554 ?
O3 C5 1.351(9) . ?
O4 C25 1.331(9) . ?
O5 C68 1.374(17) . ?
O7 C35 1.256(16) . ?
O8 C35 1.296(16) . ?
O9 Cd2 2.147(4) 2_765 ?
O10 C39 1.334(9) . ?
O11 C58 1.357(8) . ?
O12 C69 1.429(16) . ?
C1 C2 1.476(15) . ?
C1 Cd2 2.658(14) 1_554 ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C12 1.533(14) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 C8 1.574(13) . ?
C8 C10 1.534(18) . ?
C8 C11 1.541(16) . ?
C8 C9 1.558(17) . ?
C13 C18 1.507(16) . ?
C13 C14 1.515(17) . ?
C14 C15 1.57(2) . ?
C15 C16 1.49(2) . ?
C16 C17 1.548(17) . ?
C17 C18 1.507(16) . ?
C19 C20 1.509(13) . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C22 C32 1.507(8) . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 C26 1.571(12) . ?
C26 C29 1.487(18) . ?
C26 C27 1.549(13) . ?
C26 C28 1.556(13) . ?
N3 C30 1.3900 . ?
N3 C34 1.3900 . ?
N3 Cd2 2.199(7) 3_466 ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C35 C36 1.526(15) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C38 C42 1.608(12) . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C40 C70 1.504(13) . ?
C42 C44 1.53(2) . ?
C42 C43 1.566(19) . ?
C42 C45 1.601(19) . ?
C46 C51 1.499(16) . ?
C46 C47 1.572(17) . ?
C47 C48 1.488(18) . ?
C48 C49 1.499(18) . ?
C49 C50 1.522(14) . ?
C50 C51 1.565(16) . ?
C52 C53 1.498(13) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C55 C65 1.558(6) . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C57 C59 1.567(11) . ?
C59 C62 1.495(17) . ?
C59 C61 1.528(18) . ?
C59 C60 1.556(17) . ?
N6 C63 1.3900 . ?
N6 C67 1.3900 . ?
N6 Cd1 2.348(5) 3_466 ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
O15 C71 1.25(2) . ?
C71 N7 1.29(2) . ?
N7 C73 1.32(4) . ?
N7 C72 1.51(4) . ?
O16 C74 1.31(3) . ?
C74 N8 1.21(3) . ?
N8 C75 1.43(3) . ?
N8 C76 1.44(3) . ?
O13 C77 1.204(16) . ?
C77 N9 1.438(17) . ?
N9 C78 1.469(17) . ?
N9 C79 1.517(17) . ?

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
O6 Ti1 O4 99.4(3) . . ?
O6 Ti1 O5 90.8(3) . . ?
O4 Ti1 O5 103.6(3) . . ?
O6 Ti1 O3 167.4(3) . . ?
O4 Ti1 O3 91.8(3) . . ?
O5 Ti1 O3 92.2(4) . . ?
O6 Ti1 N1 86.1(3) . . ?
O4 Ti1 N1 157.3(4) . . ?
O5 Ti1 N1 98.3(4) . . ?
O3 Ti1 N1 81.3(3) . . ?
O6 Ti1 N2 84.2(4) . . ?
O4 Ti1 N2 81.8(3) . . ?
O5 Ti1 N2 173.2(4) . . ?
O3 Ti1 N2 91.8(4) . . ?
N1 Ti1 N2 76.8(3) . . ?
O6 Ti2 O12 90.2(3) . . ?
O6 Ti2 O11 98.9(3) . . ?
O12 Ti2 O11 103.9(4) . . ?
O6 Ti2 O10 164.5(3) . . ?
O12 Ti2 O10 92.2(3) . . ?
O11 Ti2 O10 95.4(3) . . ?
O6 Ti2 N4 83.6(3) . . ?
O12 Ti2 N4 97.2(4) . . ?
O11 Ti2 N4 158.7(3) . . ?
O10 Ti2 N4 80.9(3) . . ?
O6 Ti2 N5 86.3(3) . . ?
O12 Ti2 N5 173.4(4) . . ?
O11 Ti2 N5 82.2(3) . . ?
O10 Ti2 N5 89.8(3) . . ?
N4 Ti2 N5 76.8(3) . . ?
O7 Cd1 O7 155.1(4) . 2_765 ?
O7 Cd1 N6 86.8(3) . 3_566 ?
O7 Cd1 N6 89.6(3) 2_765 3_566 ?
O7 Cd1 N6 89.6(3) . 4_646 ?
O7 Cd1 N6 86.8(3) 2_765 4_646 ?
N6 Cd1 N6 163.3(4) 3_566 4_646 ?
O7 Cd1 O9 77.5(2) . . ?
O7 Cd1 O9 77.5(2) 2_765 . ?
N6 Cd1 O9 81.7(2) 3_566 . ?
N6 Cd1 O9 81.7(2) 4_646 . ?
O7 Cd1 Br1 102.5(2) . . ?
O7 Cd1 Br1 102.5(2) 2_765 . ?
N6 Cd1 Br1 98.3(2) 3_566 . ?
N6 Cd1 Br1 98.3(2) 4_646 . ?
O9 Cd1 Br1 180.000(1) . . ?
O9 Cd2 N3 108.3(3) . 3_566 ?
O9 Cd2 O8 130.3(4) . . ?
N3 Cd2 O8 100.1(4) 3_566 . ?
O9 Cd2 O2 113.9(5) . 1_556 ?
N3 Cd2 O2 94.5(4) 3_566 1_556 ?
O8 Cd2 O2 103.2(3) . 1_556 ?
O9 Cd2 O1 83.8(4) . 1_556 ?
N3 Cd2 O1 149.2(4) 3_566 1_556 ?
O8 Cd2 O1 92.1(5) . 1_556 ?
O2 Cd2 O1 55.0(3) 1_556 1_556 ?
O9 Cd2 O7 78.6(4) . . ?
N3 Cd2 O7 101.7(4) 3_566 . ?
O8 Cd2 O7 55.9(3) . . ?
O2 Cd2 O7 155.3(3) 1_556 . ?
O1 Cd2 O7 108.5(4) 1_556 . ?
O9 Cd2 C1 99.8(4) . 1_556 ?
N3 Cd2 C1 121.9(5) 3_566 1_556 ?
O8 Cd2 C1 98.4(4) . 1_556 ?
O2 Cd2 C1 27.5(4) 1_556 1_556 ?
O1 Cd2 C1 27.5(4) 1_556 1_556 ?
O7 Cd2 C1 133.6(4) . 1_556 ?
O9 Cd2 C35 103.0(5) . . ?
N3 Cd2 C35 106.0(4) 3_566 . ?
O8 Cd2 C35 28.6(4) . . ?
O2 Cd2 C35 129.2(4) 1_556 . ?
O1 Cd2 C35 98.2(5) 1_556 . ?
O7 Cd2 C35 27.7(3) . . ?
C1 Cd2 C35 115.7(5) 1_556 . ?
C12 N1 C13 116.7(9) . . ?
C12 N1 Ti1 108.9(7) . . ?
C13 N1 Ti1 113.4(7) . . ?
C19 N2 C18 110.7(9) . . ?
C19 N2 Ti1 110.4(7) . . ?
C18 N2 Ti1 109.1(7) . . ?
C46 N4 C70 114.4(9) . . ?
C46 N4 Ti2 113.2(7) . . ?
C70 N4 Ti2 109.7(7) . . ?
C52 N5 C51 108.4(8) . . ?
C52 N5 Ti2 111.0(7) . . ?
C51 N5 Ti2 108.2(6) . . ?
C1 O1 Cd2 91.5(8) . 1_554 ?
C1 O2 Cd2 92.8(9) . 1_554 ?
C5 O3 Ti1 140.3(6) . . ?
C25 O4 Ti1 140.7(6) . . ?
C68 O5 Ti1 130.6(8) . . ?
Ti2 O6 Ti1 159.5(4) . . ?
C35 O7 Cd1 156.4(8) . . ?
C35 O7 Cd2 85.8(8) . . ?
Cd1 O7 Cd2 97.6(3) . . ?
C35 O8 Cd2 95.5(9) . . ?
Cd2 O9 Cd2 148.5(8) . 2_765 ?
Cd2 O9 Cd1 105.8(4) . . ?
Cd2 O9 Cd1 105.8(4) 2_765 . ?
C39 O10 Ti2 140.6(6) . . ?
C58 O11 Ti2 140.4(6) . . ?
C69 O12 Ti2 131.1(8) . . ?
O1 C1 O2 120.8(13) . . ?
O1 C1 C2 118.8(13) . . ?
O2 C1 C2 120.3(14) . . ?
O1 C1 Cd2 61.0(8) . 1_554 ?
O2 C1 Cd2 59.7(7) . 1_554 ?
C2 C1 Cd2 176.1(10) . 1_554 ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.1(8) . . ?
C7 C2 C1 119.9(8) . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C12 118.3(6) . . ?
C3 C4 C12 121.7(6) . . ?
O3 C5 C4 118.7(6) . . ?
O3 C5 C6 121.1(6) . . ?
C4 C5 C6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C8 118.7(6) . . ?
C5 C6 C8 121.3(6) . . ?
C6 C7 C2 120.0 . . ?
C10 C8 C11 109.1(10) . . ?
C10 C8 C9 110.4(11) . . ?
C11 C8 C9 107.0(10) . . ?
C10 C8 C6 107.4(10) . . ?
C11 C8 C6 112.2(9) . . ?
C9 C8 C6 110.8(9) . . ?
N1 C12 C4 110.5(9) . . ?
N1 C13 C18 110.6(9) . . ?
N1 C13 C14 113.9(10) . . ?
C18 C13 C14 112.4(10) . . ?
C13 C14 C15 112.0(11) . . ?
C16 C15 C14 110.9(12) . . ?
C15 C16 C17 112.5(11) . . ?
C18 C17 C16 109.2(10) . . ?
C17 C18 C13 112.4(10) . . ?
C17 C18 N2 111.7(9) . . ?
C13 C18 N2 108.1(9) . . ?
N2 C19 C20 117.3(9) . . ?
C21 C20 C25 120.0 . . ?
C21 C20 C19 116.0(6) . . ?
C25 C20 C19 123.9(6) . . ?
C22 C21 C20 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C32 119.5(7) . . ?
C21 C22 C32 120.0(7) . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C26 121.1(6) . . ?
C23 C24 C26 118.9(6) . . ?
O4 C25 C24 120.8(6) . . ?
O4 C25 C20 118.9(6) . . ?
C24 C25 C20 120.0 . . ?
C29 C26 C27 112.8(11) . . ?
C29 C26 C28 106.4(11) . . ?
C27 C26 C28 106.0(11) . . ?
C29 C26 C24 107.8(10) . . ?
C27 C26 C24 109.9(9) . . ?
C28 C26 C24 114.0(9) . . ?
C30 N3 C34 120.0 . . ?
C30 N3 Cd2 119.9(5) . 3_466 ?
C34 N3 Cd2 119.6(5) . 3_466 ?
N3 C30 C31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C22 119.4(7) . . ?
C33 C32 C22 120.5(7) . . ?
C32 C33 C34 120.0 . . ?
C33 C34 N3 120.0 . . ?
O7 C35 O8 120.9(13) . . ?
O7 C35 C36 121.2(12) . . ?
O8 C35 C36 117.9(13) . . ?
O7 C35 Cd2 66.5(7) . . ?
O8 C35 Cd2 55.9(8) . . ?
C36 C35 Cd2 164.5(9) . . ?
C37 C36 C41 120.0 . . ?
C37 C36 C35 121.0(8) . . ?
C41 C36 C35 118.8(8) . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 C42 118.0(6) . . ?
C39 C38 C42 121.8(6) . . ?
O10 C39 C40 120.1(6) . . ?
O10 C39 C38 119.9(6) . . ?
C40 C39 C38 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 C70 120.2(6) . . ?
C39 C40 C70 119.7(6) . . ?
C40 C41 C36 120.0 . . ?
C44 C42 C43 110.0(12) . . ?
C44 C42 C45 107.5(13) . . ?
C43 C42 C45 112.4(13) . . ?
C44 C42 C38 106.9(10) . . ?
C43 C42 C38 109.8(11) . . ?
C45 C42 C38 110.2(10) . . ?
N4 C46 C51 107.6(10) . . ?
N4 C46 C47 111.8(10) . . ?
C51 C46 C47 109.7(10) . . ?
C48 C47 C46 108.9(11) . . ?
C47 C48 C49 114.1(11) . . ?
C48 C49 C50 107.7(12) . . ?
C49 C50 C51 110.8(11) . . ?
C46 C51 N5 108.1(10) . . ?
C46 C51 C50 109.6(10) . . ?
N5 C51 C50 113.4(9) . . ?
C53 C52 N5 113.0(9) . . ?
C54 C53 C58 120.0 . . ?
C54 C53 C52 118.2(6) . . ?
C58 C53 C52 121.6(6) . . ?
C53 C54 C55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 C65 119.7(5) . . ?
C54 C55 C65 120.2(5) . . ?
C55 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 C59 122.2(6) . . ?
C56 C57 C59 117.8(6) . . ?
O11 C58 C57 119.2(6) . . ?
O11 C58 C53 120.8(6) . . ?
C57 C58 C53 120.0 . . ?
C62 C59 C61 107.5(11) . . ?
C62 C59 C60 108.5(11) . . ?
C61 C59 C60 108.4(10) . . ?
C62 C59 C57 114.2(9) . . ?
C61 C59 C57 108.5(10) . . ?
C60 C59 C57 109.6(9) . . ?
C63 N6 C67 120.0 . . ?
C63 N6 Cd1 120.1(4) . 3_466 ?
C67 N6 Cd1 119.8(4) . 3_466 ?
N6 C63 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 C55 120.2(5) . . ?
C66 C65 C55 119.7(5) . . ?
C67 C66 C65 120.0 . . ?
C66 C67 N6 120.0 . . ?
N4 C70 C40 112.7(9) . . ?
O15 C71 N7 124(2) . . ?
C71 N7 C73 118(2) . . ?
C71 N7 C72 106(2) . . ?
C73 N7 C72 136(2) . . ?
N8 C74 O16 112(2) . . ?
C74 N8 C75 136(2) . . ?
C74 N8 C76 107(2) . . ?
C75 N8 C76 114(2) . . ?
O13 C77 N9 136.6(18) . . ?
C77 N9 C78 123.8(13) . . ?
C77 N9 C79 118.3(12) . . ?
C78 N9 C79 117.2(12) . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        55.00
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.108
_database_code_depnum_ccdc_archive 'CCDC 936226'
#######################################################################
#
#                 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_Zn

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C162 H180 N18 O30 Ti4 Zn3'
_chemical_formula_weight         3246.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2

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

_cell_length_a                   34.0597(5)
_cell_length_b                   16.9014(2)
_cell_length_c                   18.3315(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10552.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12261
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      55

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3392
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25138
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         55.00
_reflns_number_total             12261
_reflns_number_gt                10038
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.031(13)
_refine_ls_number_reflns         12261
_refine_ls_number_parameters     821
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0984
_refine_ls_wR_factor_ref         0.2757
_refine_ls_wR_factor_gt          0.2573
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.99540(3) 0.89189(7) -0.24860(6) 0.0584(3) Uani 1 1 d . . .
Zn2 Zn 0.98597(8) 0.9992(2) -0.09769(13) 0.0757(9) Uani 0.50 1 d P . .
Ti1 Ti 0.84552(6) 0.71198(9) 0.17086(9) 0.0653(5) Uani 1 1 d . . .
Ti2 Ti 0.82443(4) 0.82669(8) 0.33135(8) 0.0448(4) Uani 1 1 d . . .
O1 O 0.9960(5) 0.8796(7) -0.1013(8) 0.160(5) Uani 1 1 d U . .
O2 O 0.9707(3) 0.7981(10) -0.1899(6) 0.150(5) Uani 1 1 d U . .
O3 O 1.0000 1.0000 -0.1997(11) 0.125(5) Uani 1 2 d S . .
O4 O 0.8701(3) 0.6843(4) 0.0790(4) 0.085(2) Uani 1 1 d . . .
O5 O 0.8127(2) 0.6251(4) 0.1697(4) 0.0742(18) Uani 1 1 d . . .
O6 O 0.8885(2) 0.6775(4) 0.2245(4) 0.0717(18) Uani 1 1 d . . .
O7 O 0.9803(4) 0.8603(12) 0.6313(8) 0.186(7) Uani 1 1 d . . .
O8 O 0.9452(4) 0.9206(6) 0.6977(7) 0.137(4) Uani 1 1 d U . .
O9 O 0.83423(16) 0.8754(3) 0.4244(3) 0.0509(13) Uani 1 1 d . . .
O10 O 0.77152(16) 0.8571(3) 0.3301(3) 0.0502(13) Uani 1 1 d . . .
O11 O 0.85009(17) 0.9074(3) 0.2806(3) 0.0531(14) Uani 1 1 d D . .
O12 O 0.82497(16) 0.7638(3) 0.2502(3) 0.0517(12) Uani 1 1 d . . .
O13 O 1.0000 1.0000 0.0298(6) 0.110(4) Uani 1 2 d SU . .
N1 N 0.8682(3) 0.8306(5) 0.1413(5) 0.078(2) Uani 1 1 d . . .
N2 N 0.7964(3) 0.7701(4) 0.1084(4) 0.068(2) Uani 1 1 d . . .
N4 N 0.87681(18) 0.7589(4) 0.3639(4) 0.0506(16) Uani 1 1 d . . .
N5 N 0.79897(17) 0.7182(4) 0.3876(3) 0.0420(14) Uani 1 1 d . . .
C1 C 0.9722(4) 0.8292(12) -0.1280(10) 0.122(5) Uani 1 1 d DU . .
C2 C 0.9466(2) 0.7785(5) -0.0716(4) 0.104(5) Uani 1 1 d GDU . .
C3 C 0.9273(3) 0.7078(5) -0.0866(3) 0.104(4) Uani 1 1 d GU . .
H3A H 0.9315 0.6817 -0.1318 0.125 Uiso 1 1 calc R . .
C4 C 0.9020(2) 0.6753(4) -0.0353(4) 0.098(4) Uani 1 1 d G . .
C5 C 0.8958(2) 0.7135(4) 0.0309(3) 0.084(3) Uani 1 1 d G . .
C6 C 0.9151(3) 0.7842(4) 0.0458(3) 0.091(4) Uani 1 1 d G . .
C7 C 0.9405(2) 0.8167(4) -0.0054(5) 0.097(4) Uani 1 1 d GU . .
H7A H 0.9536 0.8650 0.0047 0.117 Uiso 1 1 calc R . .
C8 C 0.8840(5) 0.5960(10) -0.0524(6) 0.114(5) Uani 1 1 d D . .
C9 C 0.8937(7) 0.5583(13) -0.1274(7) 0.166(9) Uani 1 1 d D . .
H9A H 0.9222 0.5534 -0.1327 0.249 Uiso 1 1 calc R . .
H9B H 0.8833 0.5919 -0.1665 0.249 Uiso 1 1 calc R . .
H9C H 0.8816 0.5057 -0.1304 0.249 Uiso 1 1 calc R . .
C10 C 0.8977(6) 0.5322(10) 0.0015(8) 0.125(6) Uani 1 1 d . . .
H10A H 0.9263 0.5271 -0.0012 0.187 Uiso 1 1 calc R . .
H10B H 0.8855 0.4815 -0.0112 0.187 Uiso 1 1 calc R . .
H10C H 0.8900 0.5472 0.0511 0.187 Uiso 1 1 calc R . .
C11 C 0.8381(5) 0.6018(11) -0.0448(10) 0.138(6) Uani 1 1 d D . .
H11A H 0.8314 0.6242 0.0029 0.207 Uiso 1 1 calc R . .
H11B H 0.8266 0.5489 -0.0492 0.207 Uiso 1 1 calc R . .
H11C H 0.8277 0.6360 -0.0834 0.207 Uiso 1 1 calc R . .
C12 C 0.9117(4) 0.8266(8) 0.1202(7) 0.091(4) Uani 1 1 d . . .
H12A H 0.9266 0.7971 0.1578 0.110 Uiso 1 1 calc R . .
H12B H 0.9227 0.8806 0.1167 0.110 Uiso 1 1 calc R . .
C13 C 0.8442(4) 0.8739(5) 0.0869(5) 0.075(3) Uani 1 1 d . . .
H13A H 0.8498 0.8509 0.0377 0.090 Uiso 1 1 calc R . .
C14 C 0.8524(4) 0.9616(6) 0.0838(6) 0.094(4) Uani 1 1 d D . .
H14A H 0.8797 0.9703 0.0671 0.113 Uiso 1 1 calc R . .
H14B H 0.8498 0.9845 0.1333 0.113 Uiso 1 1 calc R . .
C15 C 0.8237(4) 1.0038(6) 0.0312(6) 0.093(4) Uani 1 1 d DU . .
H15A H 0.8282 1.0616 0.0337 0.111 Uiso 1 1 calc R . .
H15B H 0.8291 0.9864 -0.0194 0.111 Uiso 1 1 calc R . .
C16 C 0.7837(4) 0.9872(6) 0.0489(6) 0.088(4) Uani 1 1 d . . .
H16A H 0.7665 1.0129 0.0123 0.106 Uiso 1 1 calc R . .
H16B H 0.7776 1.0107 0.0970 0.106 Uiso 1 1 calc R . .
C17 C 0.7746(4) 0.9020(6) 0.0511(5) 0.084(3) Uani 1 1 d D . .
H17A H 0.7777 0.8792 0.0017 0.100 Uiso 1 1 calc R . .
H17B H 0.7469 0.8946 0.0661 0.100 Uiso 1 1 calc R . .
C18 C 0.8018(3) 0.8579(5) 0.1051(5) 0.065(3) Uani 1 1 d D . .
H18A H 0.7967 0.8796 0.1549 0.079 Uiso 1 1 calc R . .
C19 C 0.7566(3) 0.7531(6) 0.1450(5) 0.070(3) Uani 1 1 d . . .
H19A H 0.7568 0.7751 0.1951 0.084 Uiso 1 1 calc R . .
H19B H 0.7356 0.7803 0.1174 0.084 Uiso 1 1 calc R . .
C20 C 0.7475(2) 0.6667(3) 0.1487(3) 0.078(3) Uani 1 1 d G . .
C21 C 0.70779(19) 0.6488(3) 0.1419(3) 0.074(3) Uani 1 1 d G . .
H21A H 0.6894 0.6897 0.1318 0.088 Uiso 1 1 calc R . .
C22 C 0.69501(19) 0.5712(4) 0.1499(3) 0.084(4) Uani 1 1 d G . .
C23 C 0.7219(2) 0.5115(3) 0.1648(3) 0.084(4) Uani 1 1 d G . .
H23A H 0.7132 0.4584 0.1702 0.100 Uiso 1 1 calc R . .
C24 C 0.7616(2) 0.5293(3) 0.1716(3) 0.083(4) Uani 1 1 d G . .
C25 C 0.77435(18) 0.6069(4) 0.1635(3) 0.078(3) Uani 1 1 d G . .
C26 C 0.7903(5) 0.4623(6) 0.1848(7) 0.098(4) Uani 1 1 d D . .
C27 C 0.7710(5) 0.3786(6) 0.1946(7) 0.109(5) Uani 1 1 d D . .
H27A H 0.7523 0.3804 0.2352 0.163 Uiso 1 1 calc R . .
H27B H 0.7914 0.3394 0.2051 0.163 Uiso 1 1 calc R . .
H27C H 0.7572 0.3639 0.1498 0.163 Uiso 1 1 calc R . .
C28 C 0.8194(5) 0.4528(6) 0.1215(8) 0.118(6) Uani 1 1 d . . .
H28A H 0.8324 0.5035 0.1121 0.177 Uiso 1 1 calc R . .
H28B H 0.8052 0.4358 0.0777 0.177 Uiso 1 1 calc R . .
H28C H 0.8391 0.4129 0.1344 0.177 Uiso 1 1 calc R . .
C29 C 0.8139(4) 0.4766(6) 0.2577(6) 0.084(3) Uani 1 1 d . . .
H29A H 0.8264 0.5288 0.2562 0.126 Uiso 1 1 calc R . .
H29B H 0.8341 0.4357 0.2631 0.126 Uiso 1 1 calc R . .
H29C H 0.7958 0.4741 0.2993 0.126 Uiso 1 1 calc R . .
N3 N 0.5722(2) 0.5142(6) 0.1223(7) 0.160(7) Uani 1 1 d G . .
C30 C 0.5974(3) 0.4623(5) 0.1579(7) 0.133(6) Uani 1 1 d GU . .
H30A H 0.5878 0.4133 0.1759 0.160 Uiso 1 1 calc R . .
C31 C 0.6367(3) 0.4822(5) 0.1672(6) 0.130(6) Uani 1 1 d G . .
H31A H 0.6539 0.4468 0.1916 0.156 Uiso 1 1 calc R . .
C32 C 0.6508(2) 0.5540(5) 0.1409(5) 0.093(4) Uani 1 1 d G . .
C33 C 0.6255(3) 0.6058(4) 0.1053(5) 0.098(4) Uani 1 1 d GU . .
H33A H 0.6352 0.6549 0.0873 0.118 Uiso 1 1 calc R . .
C34 C 0.5863(3) 0.5859(5) 0.0960(6) 0.129(6) Uani 1 1 d G . .
H34A H 0.5690 0.6214 0.0717 0.154 Uiso 1 1 calc R . .
C35 C 0.9510(5) 0.8903(10) 0.6384(11) 0.110(5) Uani 1 1 d U . .
C36 C 0.92017(18) 0.8877(4) 0.5821(4) 0.083(3) Uani 1 1 d G . .
C37 C 0.8831(2) 0.9184(4) 0.5968(3) 0.079(3) Uani 1 1 d G . .
H37A H 0.8778 0.9417 0.6429 0.094 Uiso 1 1 calc R . .
C38 C 0.85388(15) 0.9149(4) 0.5440(3) 0.057(2) Uani 1 1 d G . .
C39 C 0.86167(14) 0.8808(4) 0.4766(3) 0.056(2) Uani 1 1 d G . .
C40 C 0.89872(16) 0.8501(4) 0.4619(3) 0.061(2) Uani 1 1 d G . .
C41 C 0.92797(13) 0.8536(4) 0.5147(4) 0.090(4) Uani 1 1 d G . .
H41A H 0.9533 0.8327 0.5046 0.108 Uiso 1 1 calc R . .
C42 C 0.8132(3) 0.9513(5) 0.5597(5) 0.064(3) Uani 1 1 d . . .
C43 C 0.8078(3) 0.9733(6) 0.6439(5) 0.073(3) Uani 1 1 d . . .
H43A H 0.8286 1.0100 0.6588 0.110 Uiso 1 1 calc R . .
H43B H 0.8095 0.9250 0.6734 0.110 Uiso 1 1 calc R . .
H43C H 0.7822 0.9982 0.6511 0.110 Uiso 1 1 calc R . .
C44 C 0.7792(3) 0.8944(6) 0.5446(5) 0.067(2) Uani 1 1 d . . .
H44A H 0.7801 0.8774 0.4935 0.100 Uiso 1 1 calc R . .
H44B H 0.7542 0.9214 0.5542 0.100 Uiso 1 1 calc R . .
H44C H 0.7815 0.8481 0.5765 0.100 Uiso 1 1 calc R . .
C45 C 0.8084(3) 1.0282(5) 0.5160(5) 0.065(2) Uani 1 1 d . . .
H45A H 0.8117 1.0170 0.4639 0.097 Uiso 1 1 calc R . .
H45B H 0.8284 1.0665 0.5316 0.097 Uiso 1 1 calc R . .
H45C H 0.7822 1.0502 0.5246 0.097 Uiso 1 1 calc R . .
C46 C 0.9084(2) 0.8130(6) 0.3891(5) 0.061(2) Uani 1 1 d . . .
H46A H 0.9123 0.8553 0.3524 0.073 Uiso 1 1 calc R . .
H46B H 0.9333 0.7831 0.3933 0.073 Uiso 1 1 calc R . .
C47 C 0.8677(2) 0.6970(5) 0.4175(5) 0.061(2) Uani 1 1 d D . .
H47A H 0.8629 0.7231 0.4656 0.073 Uiso 1 1 calc R . .
C48 C 0.9009(3) 0.6356(6) 0.4277(6) 0.065(2) Uani 1 1 d D . .
H48A H 0.9076 0.6123 0.3798 0.079 Uiso 1 1 calc R . .
H48B H 0.9246 0.6628 0.4465 0.079 Uiso 1 1 calc R . .
C49 C 0.8898(3) 0.5708(7) 0.4793(7) 0.079(3) Uani 1 1 d . . .
H49A H 0.8852 0.5932 0.5285 0.095 Uiso 1 1 calc R . .
H49B H 0.9116 0.5322 0.4829 0.095 Uiso 1 1 calc R . .
C50 C 0.8516(3) 0.5279(6) 0.4519(6) 0.069(3) Uani 1 1 d . . .
H50A H 0.8565 0.5036 0.4037 0.082 Uiso 1 1 calc R . .
H50B H 0.8443 0.4853 0.4865 0.082 Uiso 1 1 calc R . .
C51 C 0.8182(3) 0.5876(5) 0.4462(5) 0.057(2) Uani 1 1 d . . .
H51A H 0.8122 0.6092 0.4951 0.068 Uiso 1 1 calc R . .
H51B H 0.7943 0.5611 0.4274 0.068 Uiso 1 1 calc R . .
C52 C 0.8299(2) 0.6557(5) 0.3944(5) 0.0509(19) Uani 1 1 d D . .
H52A H 0.8343 0.6326 0.3449 0.061 Uiso 1 1 calc R . .
C53 C 0.7648(2) 0.6869(4) 0.3450(4) 0.0424(17) Uani 1 1 d . . .
H53A H 0.7545 0.6395 0.3704 0.051 Uiso 1 1 calc R . .
H53B H 0.7743 0.6696 0.2966 0.051 Uiso 1 1 calc R . .
C54 C 0.73115(10) 0.7440(2) 0.3337(3) 0.0433(17) Uani 1 1 d G . .
C55 C 0.69409(12) 0.71054(19) 0.3264(3) 0.0479(18) Uani 1 1 d G . .
H55A H 0.6909 0.6549 0.3304 0.057 Uiso 1 1 calc R . .
C56 C 0.66169(9) 0.7585(2) 0.3134(3) 0.0495(19) Uani 1 1 d G . .
C57 C 0.66635(10) 0.8400(2) 0.3076(3) 0.054(2) Uani 1 1 d G . .
H57A H 0.6442 0.8727 0.2987 0.064 Uiso 1 1 calc R . .
C58 C 0.70341(13) 0.87347(19) 0.3149(3) 0.0481(19) Uani 1 1 d G . .
C59 C 0.73581(10) 0.8255(2) 0.3280(3) 0.0424(17) Uani 1 1 d G . .
C60 C 0.7075(2) 0.9653(5) 0.3095(5) 0.056(2) Uani 1 1 d . . .
C61 C 0.6660(3) 1.0057(6) 0.3050(8) 0.088(3) Uani 1 1 d . . .
H61A H 0.6693 1.0632 0.3016 0.132 Uiso 1 1 calc R . .
H61B H 0.6509 0.9928 0.3489 0.132 Uiso 1 1 calc R . .
H61C H 0.6521 0.9863 0.2618 0.132 Uiso 1 1 calc R . .
C62 C 0.7263(3) 0.9990(6) 0.3770(5) 0.064(2) Uani 1 1 d . . .
H62A H 0.7285 1.0566 0.3721 0.095 Uiso 1 1 calc R . .
H62B H 0.7526 0.9761 0.3831 0.095 Uiso 1 1 calc R . .
H62C H 0.7102 0.9862 0.4196 0.095 Uiso 1 1 calc R . .
C63 C 0.7311(3) 0.9862(6) 0.2406(6) 0.070(2) Uani 1 1 d . . .
H63A H 0.7337 1.0438 0.2368 0.104 Uiso 1 1 calc R . .
H63B H 0.7174 0.9659 0.1974 0.104 Uiso 1 1 calc R . .
H63C H 0.7573 0.9622 0.2435 0.104 Uiso 1 1 calc R . .
N6 N 0.55007(12) 0.6515(3) 0.2641(4) 0.068(2) Uani 1 1 d G . .
C64 C 0.57573(16) 0.6142(3) 0.3120(4) 0.080(3) Uani 1 1 d G . .
H64A H 0.5685 0.5653 0.3339 0.096 Uiso 1 1 calc R . .
C65 C 0.61189(15) 0.6482(4) 0.3277(4) 0.074(3) Uani 1 1 d G . .
H65A H 0.6294 0.6227 0.3604 0.089 Uiso 1 1 calc R . .
C66 C 0.62239(12) 0.7197(3) 0.2956(4) 0.054(2) Uani 1 1 d G . .
C67 C 0.59674(17) 0.7570(3) 0.2478(4) 0.082(3) Uani 1 1 d G . .
H67A H 0.6039 0.8059 0.2259 0.098 Uiso 1 1 calc R . .
C68 C 0.56057(16) 0.7230(4) 0.2320(4) 0.098(4) Uani 1 1 d G . .
H68A H 0.5430 0.7485 0.1993 0.117 Uiso 1 1 calc R . .
C69 C 0.9230(4) 0.6333(8) 0.2095(8) 0.105(4) Uani 1 1 d D . .
H69A H 0.9440 0.6518 0.2426 0.127 Uiso 1 1 calc R . .
H69B H 0.9314 0.6454 0.1590 0.127 Uiso 1 1 calc R . .
C70 C 0.9195(7) 0.5437(10) 0.2171(13) 0.167(9) Uani 1 1 d D . .
H70A H 0.9446 0.5190 0.2044 0.251 Uiso 1 1 calc R . .
H70B H 0.8990 0.5241 0.1842 0.251 Uiso 1 1 calc R . .
H70C H 0.9127 0.5303 0.2675 0.251 Uiso 1 1 calc R . .
O14 O 0.7428(6) 0.2291(16) 0.0229(12) 0.268 Uiso 1 1 d D . .
C73 C 0.7546(6) 0.2002(16) 0.0798(13) 0.233(13) Uiso 1 1 d D . .
N7 N 0.7955(4) 0.2066(8) 0.0969(8) 0.132(4) Uiso 1 1 d D . .
C74 C 0.8100(8) 0.176(2) 0.1687(13) 0.277(17) Uiso 1 1 d D . .
C75 C 0.8231(6) 0.2413(16) 0.0449(12) 0.189(10) Uiso 1 1 d D . .
O15 O 0.7491(2) 0.7033(5) 0.5236(4) 0.088(2) Uiso 1 1 d D . .
C76 C 0.7181(6) 0.7373(16) 0.5105(11) 0.180(9) Uiso 1 1 d D . .
N8 N 0.6926(3) 0.7505(6) 0.5723(5) 0.080(2) Uiso 1 1 d D . .
C77 C 0.6564(7) 0.8022(19) 0.567(2) 0.235(14) Uiso 1 1 d D . .
C78 C 0.6947(10) 0.710(2) 0.6467(14) 0.259 Uiso 1 1 d D . .
O16 O 0.7106(5) 0.2216(14) 0.2598(12) 0.233 Uiso 1 1 d D . .
C79 C 0.6791(8) 0.258(2) 0.2366(15) 0.246(14) Uiso 1 1 d D . .
N9 N 0.6467(4) 0.2392(10) 0.2934(9) 0.145(5) Uiso 1 1 d D . .
C80 C 0.6659(6) 0.2251(13) 0.3639(11) 0.150(7) Uiso 1 1 d D . .
C81 C 0.6065(7) 0.2047(19) 0.3152(18) 0.215(12) Uiso 1 1 d D . .
C71 C 0.8602(5) 0.9882(9) 0.3010(10) 0.126 Uani 1 1 d D . .
H71A H 0.8593 0.9933 0.3548 0.152 Uiso 1 1 calc R . .
H71B H 0.8405 1.0250 0.2802 0.152 Uiso 1 1 calc R . .
C72 C 0.8996(5) 1.0107(14) 0.2750(12) 0.158 Uani 1 1 d D . .
H72A H 0.9052 1.0655 0.2893 0.238 Uiso 1 1 calc R . .
H72B H 0.9006 1.0063 0.2217 0.238 Uiso 1 1 calc R . .
H72C H 0.9192 0.9755 0.2966 0.238 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0444(5) 0.0706(7) 0.0601(7) -0.0048(6) -0.0034(5) 0.0045(5)
Zn2 0.106(2) 0.0730(14) 0.0476(12) 0.0060(15) -0.0091(11) -0.010(3)
Ti1 0.1003(13) 0.0472(8) 0.0483(9) -0.0054(8) 0.0208(9) -0.0123(9)
Ti2 0.0486(7) 0.0454(7) 0.0405(7) 0.0009(6) 0.0024(6) -0.0060(6)
O1 0.193(11) 0.114(7) 0.173(11) 0.025(8) 0.105(9) 0.013(8)
O2 0.082(5) 0.267(13) 0.100(7) 0.074(8) 0.026(5) 0.069(7)
O3 0.075(7) 0.092(8) 0.208(17) 0.000 0.000 0.007(7)
O4 0.136(6) 0.064(4) 0.054(4) -0.013(3) 0.030(4) 0.004(4)
O5 0.105(5) 0.055(4) 0.062(4) 0.005(3) 0.005(4) -0.026(4)
O6 0.082(4) 0.056(3) 0.077(4) -0.001(3) 0.025(3) 0.000(3)
O7 0.153(11) 0.26(2) 0.141(11) 0.022(12) -0.091(10) 0.001(13)
O8 0.183(10) 0.080(5) 0.147(9) -0.030(6) -0.096(8) 0.008(6)
O9 0.056(3) 0.053(3) 0.043(3) -0.004(2) 0.001(2) 0.003(3)
O10 0.058(3) 0.046(3) 0.047(3) 0.005(3) -0.011(3) 0.003(3)
O11 0.070(3) 0.041(3) 0.047(3) 0.008(2) 0.004(3) -0.019(3)
O12 0.066(3) 0.050(3) 0.039(3) -0.004(3) 0.007(3) -0.008(3)
O13 0.038(4) 0.221(13) 0.070(6) 0.000 0.000 -0.054(7)
N1 0.105(6) 0.060(5) 0.069(5) 0.004(4) 0.033(5) -0.012(5)
N2 0.126(7) 0.035(3) 0.043(4) 0.000(3) 0.010(4) -0.016(4)
N4 0.039(3) 0.059(4) 0.054(4) 0.006(3) -0.001(3) -0.001(3)
N5 0.044(3) 0.037(3) 0.044(3) 0.007(3) 0.001(3) -0.001(3)
C1 0.072(8) 0.184(14) 0.110(11) -0.005(11) 0.022(7) 0.050(9)
C2 0.110(9) 0.118(9) 0.084(8) 0.048(7) 0.042(7) 0.065(8)
C3 0.115(9) 0.143(11) 0.054(6) 0.016(7) 0.018(6) 0.071(9)
C4 0.126(10) 0.119(10) 0.050(6) 0.012(7) 0.025(6) 0.048(9)
C5 0.108(8) 0.080(7) 0.063(6) 0.013(6) 0.037(6) 0.008(7)
C6 0.117(9) 0.062(6) 0.094(9) 0.015(6) 0.038(7) 0.003(7)
C7 0.120(9) 0.085(7) 0.087(8) 0.036(6) 0.049(7) 0.030(7)
C8 0.160(14) 0.123(12) 0.058(7) -0.017(7) 0.024(8) 0.027(11)
C9 0.25(2) 0.20(2) 0.052(8) -0.034(10) 0.014(10) 0.095(18)
C10 0.169(14) 0.119(11) 0.085(9) -0.005(8) 0.003(10) 0.066(11)
C11 0.181(17) 0.110(11) 0.124(13) -0.017(10) -0.004(12) 0.013(12)
C12 0.101(8) 0.086(7) 0.087(8) -0.002(6) 0.045(7) -0.021(7)
C13 0.130(9) 0.048(5) 0.047(5) 0.006(4) 0.021(6) -0.011(6)
C14 0.164(12) 0.046(5) 0.073(7) -0.008(5) 0.056(8) -0.009(7)
C15 0.166(11) 0.048(5) 0.064(6) 0.006(5) 0.031(7) -0.014(7)
C16 0.155(12) 0.059(6) 0.050(5) 0.017(5) 0.010(7) 0.007(7)
C17 0.143(10) 0.053(5) 0.055(6) 0.005(5) 0.003(6) 0.010(6)
C18 0.115(8) 0.040(4) 0.042(5) -0.001(4) 0.012(5) -0.015(5)
C19 0.109(8) 0.053(5) 0.048(5) 0.006(4) -0.011(5) -0.016(5)
C20 0.125(9) 0.070(7) 0.040(5) -0.003(5) 0.007(5) -0.054(7)
C21 0.135(10) 0.052(5) 0.034(5) -0.001(4) 0.001(5) -0.017(6)
C22 0.149(11) 0.082(7) 0.022(4) -0.018(4) 0.019(5) -0.055(8)
C23 0.165(12) 0.055(6) 0.030(4) 0.000(4) 0.013(6) -0.047(8)
C24 0.161(11) 0.042(5) 0.047(5) -0.010(4) 0.008(7) -0.036(7)
C25 0.151(11) 0.042(5) 0.040(5) 0.003(4) 0.019(6) 0.009(6)
C26 0.161(12) 0.052(6) 0.081(8) -0.014(5) 0.014(8) -0.040(7)
C27 0.193(15) 0.040(5) 0.094(9) -0.008(5) 0.010(9) -0.026(7)
C28 0.216(17) 0.046(5) 0.092(9) -0.018(6) 0.057(10) -0.029(8)
C29 0.135(9) 0.053(5) 0.064(6) -0.007(5) 0.001(7) -0.009(6)
N3 0.122(10) 0.108(10) 0.25(2) -0.087(12) 0.053(12) -0.034(9)
C30 0.141(12) 0.098(9) 0.161(13) -0.001(10) 0.042(11) -0.033(10)
C31 0.132(12) 0.126(12) 0.134(13) 0.021(11) 0.000(10) -0.071(11)
C32 0.136(11) 0.067(7) 0.078(8) -0.026(6) 0.044(8) -0.037(7)
C33 0.113(9) 0.082(7) 0.099(8) -0.033(7) 0.036(7) -0.031(8)
C34 0.144(13) 0.092(10) 0.150(15) -0.057(10) 0.030(11) -0.033(10)
C35 0.102(9) 0.088(8) 0.139(12) 0.017(9) -0.056(9) -0.031(8)
C36 0.087(8) 0.071(6) 0.091(8) 0.010(6) -0.042(7) -0.014(6)
C37 0.127(10) 0.055(5) 0.054(6) 0.002(5) -0.031(6) -0.011(6)
C38 0.067(5) 0.051(5) 0.054(5) -0.006(4) -0.021(4) -0.006(4)
C39 0.062(5) 0.050(5) 0.057(5) 0.010(4) -0.027(4) -0.007(4)
C40 0.056(5) 0.055(5) 0.071(6) 0.008(5) -0.008(4) -0.007(4)
C41 0.057(6) 0.078(7) 0.134(12) 0.001(7) -0.034(7) -0.017(5)
C42 0.103(7) 0.052(5) 0.037(4) 0.005(4) -0.010(5) -0.020(5)
C43 0.098(7) 0.071(6) 0.050(5) -0.008(5) -0.002(5) -0.007(6)
C44 0.072(6) 0.069(6) 0.059(6) -0.013(5) -0.007(4) -0.009(5)
C45 0.081(6) 0.053(5) 0.059(6) 0.001(4) -0.014(5) -0.008(5)
C46 0.046(4) 0.065(5) 0.072(6) 0.004(5) -0.002(4) 0.000(4)
C47 0.066(5) 0.065(5) 0.051(5) 0.002(4) -0.010(4) 0.001(5)
C48 0.049(5) 0.064(5) 0.084(7) -0.010(5) -0.013(4) 0.010(4)
C49 0.088(7) 0.064(6) 0.086(8) 0.009(6) -0.023(6) 0.010(6)
C50 0.067(5) 0.056(5) 0.084(7) 0.008(5) -0.009(5) 0.021(5)
C51 0.057(5) 0.050(5) 0.063(5) 0.008(4) 0.003(4) 0.005(4)
C52 0.051(4) 0.057(5) 0.045(4) 0.003(4) 0.002(4) 0.017(4)
C53 0.042(4) 0.039(4) 0.047(4) 0.003(3) 0.005(3) 0.002(3)
C54 0.044(4) 0.041(4) 0.045(4) 0.006(4) -0.004(3) -0.005(3)
C55 0.053(5) 0.045(4) 0.045(4) 0.007(4) 0.001(4) 0.004(4)
C56 0.054(5) 0.044(4) 0.050(5) -0.004(4) -0.002(4) 0.000(4)
C57 0.049(4) 0.055(5) 0.056(5) 0.002(4) -0.011(4) 0.011(4)
C58 0.057(5) 0.047(4) 0.040(4) -0.004(3) -0.007(3) 0.003(4)
C59 0.040(4) 0.049(4) 0.038(4) 0.000(4) 0.001(3) -0.006(4)
C60 0.055(5) 0.040(4) 0.075(6) 0.012(4) -0.013(4) -0.002(4)
C61 0.081(7) 0.052(5) 0.130(10) -0.009(6) -0.022(7) 0.023(5)
C62 0.074(6) 0.045(4) 0.072(6) -0.012(5) -0.014(5) 0.002(5)
C63 0.069(5) 0.059(5) 0.081(7) -0.001(5) -0.009(5) -0.004(4)
N6 0.054(4) 0.063(4) 0.086(6) 0.004(4) 0.003(4) -0.002(4)
C64 0.067(6) 0.075(6) 0.098(8) 0.018(6) -0.008(6) -0.014(6)
C65 0.047(5) 0.076(6) 0.099(8) 0.011(6) -0.020(5) -0.009(5)
C66 0.040(4) 0.055(5) 0.068(6) -0.002(4) 0.009(4) -0.009(4)
C67 0.076(6) 0.088(7) 0.081(7) 0.011(6) -0.017(6) -0.017(6)
C68 0.071(7) 0.097(8) 0.126(11) 0.023(8) -0.018(7) -0.005(6)
C69 0.110(9) 0.107(10) 0.099(9) -0.012(8) 0.033(8) 0.020(8)
C70 0.22(2) 0.120(13) 0.165(19) 0.011(13) 0.057(17) 0.023(14)
C71 0.126 0.126 0.126 0.000 0.000 0.000
C72 0.158 0.158 0.158 0.000 0.000 0.000

_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 N6 2.021(4) 3_565 ?
Zn1 O8 2.032(10) 1_554 ?
Zn1 O3 2.042(9) . ?
Zn1 O2 2.093(13) . ?
Zn1 O7 2.323(14) 1_554 ?
Zn1 C35 2.566(15) 1_554 ?
Zn1 C1 2.577(15) . ?
Zn2 Zn2 0.956(5) 2_775 ?
Zn2 O3 1.929(19) . ?
Zn2 N3 2.048(8) 4_655 ?
Zn2 O1 2.050(12) . ?
Zn2 O1 2.140(14) 2_775 ?
Zn2 O13 2.386(11) . ?
Ti1 O12 1.836(5) . ?
Ti1 O5 1.845(6) . ?
Ti1 O6 1.857(8) . ?
Ti1 O4 1.938(7) . ?
Ti1 N1 2.217(8) . ?
Ti1 N2 2.254(9) . ?
Ti2 O12 1.829(5) . ?
Ti2 O11 1.868(5) . ?
Ti2 O10 1.874(5) . ?
Ti2 O9 1.923(5) . ?
Ti2 N4 2.203(7) . ?
Ti2 N5 2.275(6) . ?
O1 C1 1.27(2) . ?
O1 Zn2 2.140(14) 2_775 ?
O2 C1 1.25(2) . ?
O3 Zn2 1.929(19) 2_775 ?
O3 Zn1 2.042(9) 2_775 ?
O4 C5 1.338(9) . ?
O5 C25 1.346(9) . ?
O6 C69 1.419(14) . ?
O7 C35 1.13(2) . ?
O7 Zn1 2.323(14) 1_556 ?
O8 C35 1.22(2) . ?
O8 Zn1 2.032(10) 1_556 ?
O9 C39 1.340(7) . ?
O10 C59 1.329(6) . ?
O11 C71 1.457(14) . ?
O13 Zn2 2.386(11) 2_775 ?
N1 C13 1.483(15) . ?
N1 C12 1.531(14) . ?
N2 C18 1.497(11) . ?
N2 C19 1.539(14) . ?
N4 C47 1.468(11) . ?
N4 C46 1.486(11) . ?
N5 C52 1.496(10) . ?
N5 C53 1.499(10) . ?
C1 C2 1.599(15) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C8 1.507(18) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 C12 1.545(13) . ?
C8 C10 1.53(2) . ?
C8 C9 1.552(13) . ?
C8 C11 1.572(15) . ?
C13 C18 1.507(15) . ?
C13 C14 1.510(14) . ?
C14 C15 1.548(14) . ?
C15 C16 1.429(18) . ?
C16 C17 1.473(16) . ?
C17 C18 1.549(12) . ?
C19 C20 1.495(10) . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C22 C32 1.544(9) . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 C26 1.517(16) . ?
C26 C28 1.533(19) . ?
C26 C27 1.571(12) . ?
C26 C29 1.578(18) . ?
N3 C30 1.3900 . ?
N3 C34 1.3900 . ?
N3 Zn2 2.048(8) 4_645 ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C35 C36 1.472(15) . ?
C35 Zn1 2.566(15) 1_556 ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C38 C42 1.542(12) . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C40 C46 1.512(11) . ?
C42 C44 1.531(13) . ?
C42 C45 1.536(13) . ?
C42 C43 1.598(13) . ?
C47 C52 1.525(11) . ?
C47 C48 1.546(11) . ?
C48 C49 1.496(15) . ?
C49 C50 1.573(15) . ?
C50 C51 1.525(12) . ?
C51 C52 1.544(12) . ?
C53 C54 1.512(8) . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C56 C66 1.526(5) . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C58 C60 1.561(9) . ?
C60 C62 1.504(13) . ?
C60 C63 1.539(14) . ?
C60 C61 1.572(13) . ?
N6 C64 1.3900 . ?
N6 C68 1.3900 . ?
N6 Zn1 2.021(4) 3_465 ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C69 C70 1.526(16) . ?
O14 C73 1.220(17) . ?
C73 N7 1.432(17) . ?
N7 C75 1.462(17) . ?
N7 C74 1.495(18) . ?
O15 C76 1.227(16) . ?
C76 N8 1.444(16) . ?
N8 C77 1.515(18) . ?
N8 C78 1.524(19) . ?
O16 C79 1.311(18) . ?
C79 N9 1.551(18) . ?
N9 C80 1.469(16) . ?
N9 C81 1.539(17) . ?
C71 C72 1.474(16) . ?

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
N6 Zn1 O8 142.5(5) 3_565 1_554 ?
N6 Zn1 O3 108.4(2) 3_565 . ?
O8 Zn1 O3 93.7(4) 1_554 . ?
N6 Zn1 O2 99.7(3) 3_565 . ?
O8 Zn1 O2 95.2(5) 1_554 . ?
O3 Zn1 O2 118.9(6) . . ?
N6 Zn1 O7 89.3(5) 3_565 1_554 ?
O8 Zn1 O7 53.8(5) 1_554 1_554 ?
O3 Zn1 O7 129.7(7) . 1_554 ?
O2 Zn1 O7 103.0(6) . 1_554 ?
N6 Zn1 C35 115.2(6) 3_565 1_554 ?
O8 Zn1 C35 27.8(6) 1_554 1_554 ?
O3 Zn1 C35 114.2(6) . 1_554 ?
O2 Zn1 C35 99.8(5) . 1_554 ?
O7 Zn1 C35 26.0(6) 1_554 1_554 ?
N6 Zn1 C1 104.7(3) 3_565 . ?
O8 Zn1 C1 104.8(5) 1_554 . ?
O3 Zn1 C1 90.8(7) . . ?
O2 Zn1 C1 28.8(6) . . ?
O7 Zn1 C1 130.6(7) 1_554 . ?
C35 Zn1 C1 120.5(6) 1_554 . ?
Zn2 Zn2 O3 75.66(17) 2_775 . ?
Zn2 Zn2 N3 164.5(4) 2_775 4_655 ?
O3 Zn2 N3 91.4(4) . 4_655 ?
Zn2 Zn2 O1 82.1(7) 2_775 . ?
O3 Zn2 O1 86.2(4) . . ?
N3 Zn2 O1 106.0(6) 4_655 . ?
Zn2 Zn2 O1 71.7(6) 2_775 2_775 ?
O3 Zn2 O1 83.8(5) . 2_775 ?
N3 Zn2 O1 98.8(5) 4_655 2_775 ?
O1 Zn2 O1 153.5(2) . 2_775 ?
Zn2 Zn2 O13 78.44(8) 2_775 . ?
O3 Zn2 O13 154.1(2) . . ?
N3 Zn2 O13 114.1(4) 4_655 . ?
O1 Zn2 O13 90.2(5) . . ?
O1 Zn2 O13 88.1(4) 2_775 . ?
O12 Ti1 O5 99.0(3) . . ?
O12 Ti1 O6 91.8(3) . . ?
O5 Ti1 O6 103.6(3) . . ?
O12 Ti1 O4 165.5(3) . . ?
O5 Ti1 O4 93.4(3) . . ?
O6 Ti1 O4 92.5(3) . . ?
O12 Ti1 N1 84.0(3) . . ?
O5 Ti1 N1 158.2(4) . . ?
O6 Ti1 N1 97.9(3) . . ?
O4 Ti1 N1 81.7(3) . . ?
O12 Ti1 N2 84.9(3) . . ?
O5 Ti1 N2 83.7(3) . . ?
O6 Ti1 N2 172.4(3) . . ?
O4 Ti1 N2 89.1(3) . . ?
N1 Ti1 N2 75.0(3) . . ?
O12 Ti2 O11 90.9(2) . . ?
O12 Ti2 O10 99.1(2) . . ?
O11 Ti2 O10 104.1(3) . . ?
O12 Ti2 O9 165.6(3) . . ?
O11 Ti2 O9 92.7(2) . . ?
O10 Ti2 O9 93.5(2) . . ?
O12 Ti2 N4 84.8(3) . . ?
O11 Ti2 N4 97.8(3) . . ?
O10 Ti2 N4 157.6(2) . . ?
O9 Ti2 N4 80.9(3) . . ?
O12 Ti2 N5 84.5(2) . . ?
O11 Ti2 N5 172.9(3) . . ?
O10 Ti2 N5 82.0(2) . . ?
O9 Ti2 N5 90.5(2) . . ?
N4 Ti2 N5 76.5(2) . . ?
C1 O1 Zn2 124.5(14) . . ?
C1 O1 Zn2 146.7(14) . 2_775 ?
Zn2 O1 Zn2 26.3(2) . 2_775 ?
C1 O2 Zn1 97.6(13) . . ?
Zn2 O3 Zn2 28.7(3) 2_775 . ?
Zn2 O3 Zn1 116.8(5) 2_775 . ?
Zn2 O3 Zn1 113.6(5) . . ?
Zn2 O3 Zn1 113.6(5) 2_775 2_775 ?
Zn2 O3 Zn1 116.8(5) . 2_775 ?
Zn1 O3 Zn1 127.9(10) . 2_775 ?
C5 O4 Ti1 140.0(6) . . ?
C25 O5 Ti1 140.4(6) . . ?
C69 O6 Ti1 135.6(8) . . ?
C35 O7 Zn1 89.1(14) . 1_556 ?
C35 O8 Zn1 101.2(11) . 1_556 ?
C39 O9 Ti2 141.5(4) . . ?
C59 O10 Ti2 140.4(4) . . ?
C71 O11 Ti2 131.9(8) . . ?
Ti2 O12 Ti1 157.7(3) . . ?
Zn2 O13 Zn2 23.11(17) . 2_775 ?
C13 N1 C12 112.6(8) . . ?
C13 N1 Ti1 114.7(7) . . ?
C12 N1 Ti1 111.0(7) . . ?
C18 N2 C19 108.2(8) . . ?
C18 N2 Ti1 111.1(6) . . ?
C19 N2 Ti1 110.6(5) . . ?
C47 N4 C46 112.6(7) . . ?
C47 N4 Ti2 112.4(5) . . ?
C46 N4 Ti2 110.5(5) . . ?
C52 N5 C53 109.9(6) . . ?
C52 N5 Ti2 109.8(4) . . ?
C53 N5 Ti2 110.2(4) . . ?
O2 C1 O1 130.9(14) . . ?
O2 C1 C2 109.8(16) . . ?
O1 C1 C2 117.2(15) . . ?
O2 C1 Zn1 53.6(9) . . ?
O1 C1 Zn1 81.8(10) . . ?
C2 C1 Zn1 160.3(12) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 126.2(10) . . ?
C7 C2 C1 113.4(10) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C8 117.7(7) . . ?
C5 C4 C8 122.2(7) . . ?
O4 C5 C4 120.1(5) . . ?
O4 C5 C6 119.8(5) . . ?
C4 C5 C6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C12 117.4(6) . . ?
C5 C6 C12 122.5(6) . . ?
C6 C7 C2 120.0 . . ?
C4 C8 C10 111.6(12) . . ?
C4 C8 C9 117.6(14) . . ?
C10 C8 C9 102.5(13) . . ?
C4 C8 C11 109.3(12) . . ?
C10 C8 C11 106.9(14) . . ?
C9 C8 C11 108.4(15) . . ?
N1 C12 C6 108.5(10) . . ?
N1 C13 C18 106.9(7) . . ?
N1 C13 C14 114.0(10) . . ?
C18 C13 C14 111.2(10) . . ?
C13 C14 C15 111.0(10) . . ?
C16 C15 C14 111.8(9) . . ?
C15 C16 C17 113.6(11) . . ?
C16 C17 C18 111.2(10) . . ?
N2 C18 C13 107.8(8) . . ?
N2 C18 C17 115.4(8) . . ?
C13 C18 C17 110.3(8) . . ?
C20 C19 N2 112.6(8) . . ?
C21 C20 C25 120.0 . . ?
C21 C20 C19 114.2(6) . . ?
C25 C20 C19 125.6(6) . . ?
C22 C21 C20 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C32 121.8(6) . . ?
C21 C22 C32 118.2(6) . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C26 118.7(6) . . ?
C25 C24 C26 121.3(6) . . ?
O5 C25 C24 120.7(5) . . ?
O5 C25 C20 119.3(5) . . ?
C24 C25 C20 120.0 . . ?
C24 C26 C28 112.0(10) . . ?
C24 C26 C27 114.8(12) . . ?
C28 C26 C27 105.3(10) . . ?
C24 C26 C29 110.5(8) . . ?
C28 C26 C29 109.2(12) . . ?
C27 C26 C29 104.6(10) . . ?
C30 N3 C34 120.0 . . ?
C30 N3 Zn2 128.5(6) . 4_645 ?
C34 N3 Zn2 111.4(6) . 4_645 ?
C31 C30 N3 120.0 . . ?
C30 C31 C32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C22 117.6(6) . . ?
C33 C32 C22 122.3(6) . . ?
C32 C33 C34 120.0 . . ?
C33 C34 N3 120.0 . . ?
O7 C35 O8 115.8(16) . . ?
O7 C35 C36 122.6(19) . . ?
O8 C35 C36 121.4(17) . . ?
O7 C35 Zn1 64.9(10) . 1_556 ?
O8 C35 Zn1 51.0(8) . 1_556 ?
C36 C35 Zn1 170.6(13) . 1_556 ?
C37 C36 C41 120.0 . . ?
C37 C36 C35 120.1(10) . . ?
C41 C36 C35 119.9(10) . . ?
C36 C37 C38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 C42 120.2(5) . . ?
C37 C38 C42 119.8(5) . . ?
O9 C39 C40 118.0(4) . . ?
O9 C39 C38 122.0(4) . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 C46 121.6(5) . . ?
C41 C40 C46 118.4(5) . . ?
C40 C41 C36 120.0 . . ?
C44 C42 C45 110.9(8) . . ?
C44 C42 C38 113.3(7) . . ?
C45 C42 C38 109.6(8) . . ?
C44 C42 C43 103.5(8) . . ?
C45 C42 C43 107.2(8) . . ?
C38 C42 C43 112.1(8) . . ?
N4 C46 C40 111.8(6) . . ?
N4 C47 C52 108.6(7) . . ?
N4 C47 C48 113.8(7) . . ?
C52 C47 C48 110.2(7) . . ?
C49 C48 C47 112.5(8) . . ?
C48 C49 C50 110.2(8) . . ?
C51 C50 C49 109.5(8) . . ?
C50 C51 C52 110.1(7) . . ?
N5 C52 C47 107.2(6) . . ?
N5 C52 C51 113.3(6) . . ?
C47 C52 C51 112.8(7) . . ?
N5 C53 C54 115.7(6) . . ?
C55 C54 C59 120.0 . . ?
C55 C54 C53 116.1(4) . . ?
C59 C54 C53 123.8(4) . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 C66 118.8(3) . . ?
C57 C56 C66 120.7(3) . . ?
C58 C57 C56 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 C60 121.3(4) . . ?
C57 C58 C60 118.7(4) . . ?
O10 C59 C58 119.8(4) . . ?
O10 C59 C54 120.0(4) . . ?
C58 C59 C54 120.0 . . ?
C62 C60 C63 111.5(8) . . ?
C62 C60 C58 111.3(7) . . ?
C63 C60 C58 109.1(7) . . ?
C62 C60 C61 105.1(8) . . ?
C63 C60 C61 109.0(8) . . ?
C58 C60 C61 110.8(7) . . ?
C64 N6 C68 120.0 . . ?
C64 N6 Zn1 120.2(3) . 3_465 ?
C68 N6 Zn1 119.5(3) . 3_465 ?
C65 C64 N6 120.0 . . ?
C64 C65 C66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 C56 119.4(4) . . ?
C65 C66 C56 120.6(4) . . ?
C66 C67 C68 120.0 . . ?
C67 C68 N6 120.0 . . ?
O6 C69 C70 116.2(14) . . ?
O14 C73 N7 118.5(18) . . ?
C73 N7 C75 120.9(11) . . ?
C73 N7 C74 119.1(12) . . ?
C75 N7 C74 119.9(12) . . ?
O15 C76 N8 115.8(17) . . ?
C76 N8 C77 121.6(18) . . ?
C76 N8 C78 127.2(18) . . ?
C77 N8 C78 111(2) . . ?
O16 C79 N9 105.5(17) . . ?
C80 N9 C81 96.1(18) . . ?
C80 N9 C79 107.9(16) . . ?
C81 N9 C79 152(2) . . ?
O11 C71 C72 112.0(14) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        55.00
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.108
_database_code_depnum_ccdc_archive 'CCDC 936227'