#------------------------------------------------------------------------------
#$Date: 2019-11-28 20:41:43 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/91/7239125.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7239125
loop_
_publ_author_name
'Metherell, A. J.'
'Ward, M. D.'
_publ_section_title
;
 A tetrameric hetero-octanuclear cyclic helicate formed from a bridging
 ligand with two inequivalent binding sites
;
_journal_issue                   34
_journal_name_full               'RSC Advances'
_journal_page_first              14281
_journal_paper_doi               10.1039/c3ra42598c
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         C184H152N32O32Ti4Zn4,4(C3H7NO),4(CH4O)
_chemical_formula_sum            'C200 H196 N36 O40 Ti4 Zn4'
_chemical_formula_weight         4197.01
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.729(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   45.96(3)
_cell_length_b                   14.997(8)
_cell_length_c                   34.57(2)
_cell_measurement_reflns_used    13928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.0
_cell_volume                     20692(2)
_computing_cell_refinement
'CrystalClear-SM Expert 3.1 b5 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 3.1 b5 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 3.1 b5 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            37310
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?sadabs?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             8704
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         14644
_refine_ls_number_restraints     1120
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.1090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1449P)²+174.4715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2759
_refine_ls_wR_factor_ref         0.3000
_reflns_number_gt                10794
_reflns_number_total             14644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra42598c.txt
_cod_data_source_block           2012ncs0393
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        20692(21)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7239125
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Zn1 Zn 0.03644(2) 0.73127(7) 0.46396(3) 0.0483(3) Uani 1 1 d .
Zn2 Zn 0.19289(3) 0.57223(7) 0.31506(3) 0.0486(3) Uani 1 1 d .
Ti1 Ti 0.06954(4) 0.54021(11) 0.47394(6) 0.0510(4) Uani 1 1 d .
Ti2 Ti -0.19448(3) 0.75550(10) 0.23140(5) 0.0426(4) Uani 1 1 d .
N11A N 0.00766(12) 0.7660(4) 0.49465(18) 0.0567(13) Uani 1 1 d GU
C12A C -0.02373(12) 0.7262(4) 0.47614(16) 0.0562(12) Uani 1 1 d GU
C13A C -0.04219(11) 0.7313(4) 0.49799(19) 0.0579(14) Uani 1 1 d GU
H13A H -0.0632 0.7046 0.4856 0.070 Uiso 1 1 calc R
C14A C -0.02927(13) 0.7762(4) 0.53835(19) 0.0608(15) Uani 1 1 d GU
H14A H -0.0416 0.7797 0.5530 0.073 Uiso 1 1 calc R
C15A C 0.00212(14) 0.8161(4) 0.55686(16) 0.0625(15) Uani 1 1 d GU
H15A H 0.0108 0.8461 0.5839 0.075 Uiso 1 1 calc R
C16A C 0.02059(11) 0.8109(4) 0.53501(19) 0.0604(15) Uani 1 1 d GU
H16A H 0.0416 0.8376 0.5474 0.072 Uiso 1 1 calc R
N21A N -0.02870(14) 0.6204(5) 0.37925(18) 0.0704(13) Uani 1 1 d GU
N22A N -0.01354(11) 0.6773(4) 0.41705(19) 0.0625(13) Uani 1 1 d GU
C23A C -0.03446(14) 0.6791(5) 0.43648(18) 0.0590(13) Uani 1 1 d GU
C24A C -0.06254(13) 0.6235(5) 0.4107(2) 0.0634(15) Uani 1 1 d GU
H24A H -0.0802 0.6126 0.4160 0.076 Uiso 1 1 calc R
C25A C -0.05898(13) 0.5872(4) 0.3753(2) 0.0686(15) Uani 1 1 d GU
H25A H -0.0739 0.5484 0.3534 0.082 Uiso 1 1 calc R
C26A C -0.0162(3) 0.6071(9) 0.3496(4) 0.0813(15) Uani 1 1 d U
H26A H -0.0266 0.5547 0.3316 0.098 Uiso 1 1 calc R
H26B H 0.0078 0.5964 0.3667 0.098 Uiso 1 1 calc R
C31A C -0.02270(18) 0.6863(5) 0.3195(3) 0.0903(16) Uani 1 1 d GU
C32A C -0.05380(14) 0.7279(6) 0.2977(3) 0.0871(18) Uani 1 1 d GU
H32A H -0.0718 0.7038 0.2992 0.105 Uiso 1 1 calc R
C33A C -0.05794(14) 0.8056(6) 0.2736(3) 0.0898(16) Uani 1 1 d GU
C34A C -0.03099(18) 0.8417(5) 0.2713(3) 0.1040(19) Uani 1 1 d GU
H34A H -0.0338 0.8937 0.2551 0.125 Uiso 1 1 calc R
C35A C 0.00011(15) 0.8001(6) 0.2930(3) 0.113(2) Uani 1 1 d GU
H35A H 0.0181 0.8242 0.2915 0.135 Uiso 1 1 calc R
C36A C 0.00425(14) 0.7223(6) 0.3172(3) 0.1050(19) Uani 1 1 d GU
H36A H 0.0251 0.6945 0.3317 0.126 Uiso 1 1 calc R
N41A N -0.0900(2) 0.8502(7) 0.2532(3) 0.0779(15) Uani 1 1 d U
H41A H -0.1066 0.8165 0.2483 0.093 Uiso 1 1 calc R
C42A C -0.0982(3) 0.9348(9) 0.2406(4) 0.0745(15) Uani 1 1 d U
O43A O -0.07684(19) 0.9890(6) 0.2433(3) 0.100(2) Uani 1 1 d U
C51A C -0.13454(11) 0.9626(4) 0.2233(2) 0.0644(14) Uani 1 1 d GU
C52A C -0.15859(14) 0.9044(3) 0.2218(2) 0.0556(13) Uani 1 1 d GU
C53A C -0.19131(12) 0.9335(4) 0.2057(2) 0.0538(13) Uani 1 1 d GU
C54A C -0.19997(11) 1.0209(4) 0.1911(2) 0.0629(16) Uani 1 1 d GU
H54A H -0.2219 1.0404 0.1804 0.075 Uiso 1 1 calc R
C55A C -0.17591(15) 1.0792(3) 0.1926(2) 0.0697(17) Uani 1 1 d GU
H55A H -0.1817 1.1377 0.1828 0.084 Uiso 1 1 calc R
C56A C -0.14319(14) 1.0500(4) 0.2087(2) 0.0699(16) Uani 1 1 d GU
H56A H -0.1271 1.0890 0.2097 0.084 Uiso 1 1 calc R
O62A O -0.15340(13) 0.8167(4) 0.23617(19) 0.0518(12) Uani 1 1 d U
O63A O -0.21250(13) 0.8732(4) 0.20753(18) 0.0477(12) Uani 1 1 d U
O71A O 0.05279(14) 0.6136(4) 0.5042(2) 0.0539(14) Uani 1 1 d U
C72A C 0.0403(2) 0.5811(7) 0.5322(3) 0.061(2) Uani 1 1 d U
H72A H 0.0510 0.5254 0.5452 0.091 Uiso 1 1 calc R
H72B H 0.0166 0.5725 0.5148 0.091 Uiso 1 1 calc R
H72C H 0.0452 0.6236 0.5554 0.091 Uiso 1 1 calc R
N11B N 0.08508(10) 0.7945(4) 0.50785(18) 0.0574(14) Uani 1 1 d GU
C12B C 0.09127(11) 0.8717(4) 0.49090(18) 0.0585(14) Uani 1 1 d GU
C13B C 0.12360(13) 0.9058(3) 0.5100(2) 0.0642(16) Uani 1 1 d GU
H13B H 0.1277 0.9575 0.4987 0.077 Uiso 1 1 calc R
C14B C 0.14975(10) 0.8626(4) 0.5461(2) 0.0681(17) Uani 1 1 d GU
H14B H 0.1714 0.8854 0.5589 0.082 Uiso 1 1 calc R
C15B C 0.14356(11) 0.7853(4) 0.56303(18) 0.0669(17) Uani 1 1 d GU
H15B H 0.1611 0.7565 0.5872 0.080 Uiso 1 1 calc R
C16B C 0.11123(13) 0.7513(3) 0.54392(19) 0.0619(16) Uani 1 1 d GU
H16B H 0.1071 0.6996 0.5553 0.074 Uiso 1 1 calc R
N21B N 0.00810(10) 0.9185(4) 0.40119(18) 0.0574(13) Uani 1 1 d GU
N22B N 0.03264(12) 0.8641(3) 0.43549(19) 0.0581(14) Uani 1 1 d GU
C23B C 0.06354(10) 0.9110(4) 0.45535(19) 0.0567(14) Uani 1 1 d GU
C24B C 0.05809(12) 0.9944(4) 0.4333(2) 0.0601(16) Uani 1 1 d GU
H24B H 0.0742 1.0383 0.4397 0.072 Uiso 1 1 calc R
C25B C 0.02383(13) 0.9990(3) 0.3999(2) 0.0598(15) Uani 1 1 d GU
H25B H 0.0135 1.0464 0.3805 0.072 Uiso 1 1 calc R
C26B C -0.0255(2) 0.8945(7) 0.3773(3) 0.0563(13) Uani 1 1 d U
H26C H -0.0267 0.8323 0.3689 0.068 Uiso 1 1 calc R
H26D H -0.0360 0.9292 0.3501 0.068 Uiso 1 1 calc R
C31B C -0.04625(11) 0.9064(4) 0.40102(18) 0.0521(12) Uani 1 1 d GU
C32B C -0.07782(12) 0.8674(4) 0.38162(15) 0.0484(13) Uani 1 1 d GU
H32B H -0.0856 0.8342 0.3556 0.058 Uiso 1 1 calc R
C33B C -0.09781(10) 0.8782(4) 0.40104(17) 0.0470(12) Uani 1 1 d GU
C34B C -0.08622(11) 0.9279(4) 0.43987(17) 0.0491(14) Uani 1 1 d GU
H34B H -0.0996 0.9350 0.4529 0.059 Uiso 1 1 calc R
C35B C -0.05464(12) 0.9668(4) 0.45928(15) 0.0533(14) Uani 1 1 d GU
H35B H -0.0469 1.0001 0.4853 0.064 Uiso 1 1 calc R
C36B C -0.03465(10) 0.9561(4) 0.43986(18) 0.0535(14) Uani 1 1 d GU
H36B H -0.0135 0.9822 0.4528 0.064 Uiso 1 1 calc R
N41B N -0.13042(16) 0.8379(5) 0.3786(2) 0.0466(12) Uani 1 1 d U
H41B H -0.1362 0.8152 0.3530 0.056 Uiso 1 1 calc R
C42B C -0.1537(2) 0.8304(6) 0.3924(3) 0.0469(12) Uani 1 1 d U
O43B O -0.14891(14) 0.8558(5) 0.4288(2) 0.0601(15) Uani 1 1 d U
C51B C -0.18771(9) 0.7874(4) 0.35737(14) 0.0451(11) Uani 1 1 d GU
C52B C -0.19551(10) 0.7703(4) 0.31375(16) 0.0435(11) Uani 1 1 d GU
C53B C -0.22726(12) 0.7398(4) 0.28295(12) 0.0451(11) Uani 1 1 d GU
C54B C -0.25121(9) 0.7263(4) 0.29576(14) 0.0456(12) Uani 1 1 d GU
H54B H -0.2725 0.7059 0.2752 0.055 Uiso 1 1 calc R
C55B C -0.24341(10) 0.7435(4) 0.33938(16) 0.0456(13) Uani 1 1 d GU
H55B H -0.2594 0.7345 0.3480 0.055 Uiso 1 1 calc R
C56B C -0.21166(12) 0.7740(4) 0.37019(12) 0.0454(13) Uani 1 1 d GU
H56B H -0.2064 0.7854 0.3994 0.054 Uiso 1 1 calc R
O62B O -0.17472(13) 0.7826(4) 0.29671(17) 0.0436(11) Uani 1 1 d U
O63B O -0.23303(13) 0.7271(4) 0.23992(18) 0.0466(11) Uani 1 1 d U
O71B O 0.05973(14) 0.6504(4) 0.4379(2) 0.0535(14) Uani 1 1 d U
C72B C 0.0800(2) 0.6877(6) 0.4213(3) 0.059(2) Uani 1 1 d U
H72D H 0.0996 0.7144 0.4454 0.089 Uiso 1 1 calc R
H72E H 0.0674 0.7323 0.3994 0.089 Uiso 1 1 calc R
H72F H 0.0865 0.6415 0.4080 0.089 Uiso 1 1 calc R
N11C N 0.16249(12) 0.4528(3) 0.29158(19) 0.0562(13) Uani 1 1 d GU
C12C C 0.13162(14) 0.4569(3) 0.2898(2) 0.0562(13) Uani 1 1 d GU
C13C C 0.10941(12) 0.3858(4) 0.2724(2) 0.0630(16) Uani 1 1 d GU
H13C H 0.0888 0.3886 0.2712 0.076 Uiso 1 1 calc R
C14C C 0.11806(14) 0.3105(3) 0.2569(2) 0.0681(16) Uani 1 1 d GU
H14C H 0.1032 0.2629 0.2454 0.082 Uiso 1 1 calc R
C15C C 0.14893(16) 0.3064(3) 0.2588(2) 0.0669(16) Uani 1 1 d GU
H15C H 0.1547 0.2560 0.2484 0.080 Uiso 1 1 calc R
C16C C 0.17114(12) 0.3775(4) 0.2761(2) 0.0596(15) Uani 1 1 d GU
H16C H 0.1918 0.3747 0.2773 0.071 Uiso 1 1 calc R
N21C N 0.13647(12) 0.6773(3) 0.33436(18) 0.0497(12) Uani 1 1 d GU
N22C N 0.15022(10) 0.6018(3) 0.32441(18) 0.0489(12) Uani 1 1 d GU
C23C C 0.12478(14) 0.5358(3) 0.3050(2) 0.0536(13) Uani 1 1 d GU
C24C C 0.09532(11) 0.5706(4) 0.3030(2) 0.0537(14) Uani 1 1 d GU
H24C H 0.0749 0.5413 0.2918 0.064 Uiso 1 1 calc R
C25C C 0.10255(12) 0.6581(3) 0.3211(2) 0.0520(14) Uani 1 1 d GU
H25C H 0.0877 0.6961 0.3238 0.062 Uiso 1 1 calc R
C26C C 0.1548(2) 0.7564(6) 0.3536(3) 0.0497(14) Uani 1 1 d U
H26E H 0.1394 0.8066 0.3429 0.060 Uiso 1 1 calc R
H26F H 0.1709 0.7647 0.3436 0.060 Uiso 1 1 calc R
C31C C 0.17342(13) 0.7569(4) 0.40484(13) 0.0491(13) Uani 1 1 d GU
C32C C 0.16388(12) 0.7030(3) 0.42934(16) 0.0477(13) Uani 1 1 d GU
H32C H 0.1460 0.6636 0.4148 0.057 Uiso 1 1 calc R
C33C C 0.18101(13) 0.7079(3) 0.47558(16) 0.0478(12) Uani 1 1 d GU
C34C C 0.20769(13) 0.7667(4) 0.49731(13) 0.0527(14) Uani 1 1 d GU
H34C H 0.2191 0.7700 0.5282 0.063 Uiso 1 1 calc R
C35C C 0.21722(12) 0.8207(4) 0.47280(17) 0.0554(15) Uani 1 1 d GU
H35C H 0.2351 0.8600 0.4873 0.066 Uiso 1 1 calc R
C36C C 0.20009(14) 0.8157(4) 0.42657(17) 0.0533(15) Uani 1 1 d GU
H36C H 0.2065 0.8518 0.4102 0.064 Uiso 1 1 calc R
N41C N 0.17147(17) 0.6500(5) 0.5005(2) 0.0469(12) Uani 1 1 d U
H41C H 0.1503 0.6425 0.4901 0.056 Uiso 1 1 calc R
C42C C 0.1922(2) 0.6059(6) 0.5386(3) 0.0497(13) Uani 1 1 d U
O43C O 0.22348(14) 0.6130(4) 0.5573(2) 0.0628(16) Uani 1 1 d U
C51C C 0.17518(12) 0.5476(4) 0.55799(18) 0.0501(12) Uani 1 1 d GU
C52C C 0.14080(11) 0.5328(4) 0.53547(15) 0.0488(12) Uani 1 1 d GU
C53C C 0.12681(9) 0.4742(4) 0.55290(18) 0.0522(13) Uani 1 1 d GU
C54C C 0.14720(12) 0.4304(4) 0.59285(19) 0.0562(15) Uani 1 1 d GU
H54C H 0.1378 0.3913 0.6045 0.067 Uiso 1 1 calc R
C55C C 0.18158(12) 0.4453(4) 0.61536(16) 0.0588(16) Uani 1 1 d GU
H55C H 0.1952 0.4160 0.6421 0.071 Uiso 1 1 calc R
C56C C 0.19557(9) 0.5038(4) 0.59793(18) 0.0567(15) Uani 1 1 d GU
H56C H 0.2186 0.5137 0.6130 0.068 Uiso 1 1 calc R
O62C O 0.11786(13) 0.5744(4) 0.49730(19) 0.0483(12) Uani 1 1 d U
O63C O 0.09265(13) 0.4607(4) 0.5267(2) 0.0534(13) Uani 1 1 d U
O71C O 0.21515(13) 0.7009(4) 0.32694(18) 0.0454(13) Uani 1 1 d U
C72C C 0.2447(2) 0.7305(6) 0.3678(3) 0.057(2) Uani 1 1 d U
H72G H 0.2644 0.7042 0.3697 0.086 Uiso 1 1 calc R
H72H H 0.2428 0.7123 0.3931 0.086 Uiso 1 1 calc R
H72I H 0.2463 0.7942 0.3676 0.086 Uiso 1 1 calc R
N11D N 0.23121(11) 0.5237(4) 0.30085(18) 0.0578(13) Uani 1 1 d GU
C12D C 0.26206(14) 0.5072(4) 0.33841(14) 0.0558(12) Uani 1 1 d GU
C13D C 0.29004(11) 0.4908(4) 0.33401(16) 0.0587(14) Uani 1 1 d GU
H13D H 0.3107 0.4797 0.3591 0.070 Uiso 1 1 calc R
C14D C 0.28717(12) 0.4908(4) 0.29204(19) 0.0610(15) Uani 1 1 d GU
H14D H 0.3059 0.4798 0.2891 0.073 Uiso 1 1 calc R
C15D C 0.25631(15) 0.5073(4) 0.25448(15) 0.0606(15) Uani 1 1 d GU
H15D H 0.2544 0.5073 0.2264 0.073 Uiso 1 1 calc R
C16D C 0.22833(11) 0.5237(4) 0.25888(15) 0.0600(14) Uani 1 1 d GU
H16D H 0.2077 0.5348 0.2337 0.072 Uiso 1 1 calc R
N21D N 0.23757(12) 0.5123(4) 0.42267(17) 0.0531(11) Uani 1 1 d GU
N22D N 0.23214(11) 0.5239(4) 0.37881(14) 0.0523(12) Uani 1 1 d GU
C23D C 0.26218(14) 0.5008(4) 0.37902(16) 0.0542(12) Uani 1 1 d GU
C24D C 0.28617(11) 0.4749(4) 0.42301(19) 0.0555(14) Uani 1 1 d GU
H24D H 0.3080 0.4565 0.4325 0.067 Uiso 1 1 calc R
C25D C 0.27096(13) 0.4820(4) 0.44998(14) 0.0545(14) Uani 1 1 d GU
H25D H 0.2811 0.4690 0.4802 0.065 Uiso 1 1 calc R
C26D C 0.2107(2) 0.5141(6) 0.4314(3) 0.0536(13) Uani 1 1 d U
H26G H 0.1979 0.5682 0.4188 0.064 Uiso 1 1 calc R
H26H H 0.2197 0.5161 0.4634 0.064 Uiso 1 1 calc R
C31D C 0.18756(13) 0.4341(3) 0.4124(2) 0.0556(13) Uani 1 1 d GU
C32D C 0.15574(14) 0.4406(3) 0.4076(2) 0.0560(14) Uani 1 1 d GU
H32D H 0.1494 0.4924 0.4162 0.067 Uiso 1 1 calc R
C33D C 0.13347(11) 0.3697(4) 0.3898(2) 0.0613(13) Uani 1 1 d GU
C34D C 0.14302(13) 0.2923(3) 0.3769(2) 0.0615(15) Uani 1 1 d GU
H34D H 0.1281 0.2448 0.3651 0.074 Uiso 1 1 calc R
C35D C 0.17483(15) 0.2858(3) 0.3818(2) 0.0618(15) Uani 1 1 d GU
H35D H 0.1812 0.2340 0.3732 0.074 Uiso 1 1 calc R
C36D C 0.19710(12) 0.3567(4) 0.3995(2) 0.0579(15) Uani 1 1 d GU
H36D H 0.2184 0.3524 0.4028 0.069 Uiso 1 1 calc R
N41D N 0.1019(2) 0.3792(5) 0.3874(3) 0.0637(14) Uani 1 1 d U
H41D H 0.1010 0.4180 0.4050 0.076 Uiso 1 1 calc R
C42D C 0.0724(3) 0.3337(7) 0.3602(4) 0.0688(14) Uani 1 1 d U
O43D O 0.06952(19) 0.2812(5) 0.3297(3) 0.0842(19) Uani 1 1 d U
C51D C 0.04386(13) 0.3538(5) 0.3694(2) 0.0683(13) Uani 1 1 d GU
C52D C 0.04684(12) 0.4116(4) 0.4026(2) 0.0629(13) Uani 1 1 d GU
C53D C 0.01994(15) 0.4242(4) 0.4098(2) 0.0643(13) Uani 1 1 d GU
C54D C -0.00995(13) 0.3788(5) 0.3838(2) 0.0702(16) Uani 1 1 d GU
H54D H -0.0279 0.3872 0.3887 0.084 Uiso 1 1 calc R
C55D C -0.01293(13) 0.3210(5) 0.3506(2) 0.0736(16) Uani 1 1 d GU
H55D H -0.0329 0.2906 0.3333 0.088 Uiso 1 1 calc R
C56D C 0.01397(16) 0.3084(4) 0.3434(2) 0.0727(16) Uani 1 1 d GU
H56D H 0.0120 0.2697 0.3212 0.087 Uiso 1 1 calc R
O62D O 0.07427(14) 0.4626(4) 0.4295(2) 0.0577(13) Uani 1 1 d U
O63D O 0.02626(15) 0.4798(4) 0.4443(2) 0.0630(14) Uani 1 1 d U
O71D O 0.16955(13) 0.6439(4) 0.25395(19) 0.0517(14) Uani 1 1 d U
C72D C 0.1378(2) 0.6213(7) 0.2151(3) 0.060(2) Uani 1 1 d U
H72J H 0.1215 0.6095 0.2241 0.090 Uiso 1 1 calc R
H72K H 0.1406 0.5693 0.2011 0.090 Uiso 1 1 calc R
H72L H 0.1304 0.6702 0.1945 0.090 Uiso 1 1 calc R
C11S C 0.1575(5) 0.3301(11) 0.5065(6) 0.154(5) Uiso 1 1 d DU
H11A H 0.1433 0.3408 0.5191 0.231 Uiso 1 1 calc R
H11B H 0.1526 0.3730 0.4835 0.231 Uiso 1 1 calc R
H11C H 0.1805 0.3356 0.5293 0.231 Uiso 1 1 calc R
C12S C 0.1834(4) 0.2232(13) 0.4906(6) 0.150(5) Uiso 1 1 d DU
H12A H 0.1828 0.1642 0.4794 0.225 Uiso 1 1 calc R
H12B H 0.2010 0.2268 0.5211 0.225 Uiso 1 1 calc R
H12C H 0.1874 0.2658 0.4731 0.225 Uiso 1 1 calc R
N13S N 0.1516(3) 0.2423(9) 0.4881(5) 0.131(3) Uiso 1 1 d DU
C14S C 0.1255(4) 0.1858(10) 0.4784(6) 0.143(4) Uiso 1 1 d DU
H14S H 0.1059 0.2006 0.4786 0.172 Uiso 1 1 calc R
O15S O 0.1324(3) 0.1106(9) 0.4692(5) 0.156(4) Uiso 1 1 d DU
C21S C 0.1289(4) 0.9695(12) 0.3948(5) 0.132(5) Uiso 1 1 d DU
H21A H 0.1311 0.9110 0.4071 0.198 Uiso 1 1 calc R
H21B H 0.1367 1.0130 0.4182 0.198 Uiso 1 1 calc R
H21C H 0.1422 0.9732 0.3803 0.198 Uiso 1 1 calc R
C22S C 0.0834(5) 1.0746(10) 0.3540(6) 0.149(5) Uiso 1 1 d DU
H22A H 0.0905 1.1017 0.3349 0.224 Uiso 1 1 calc R
H22B H 0.0920 1.1082 0.3811 0.224 Uiso 1 1 calc R
H22C H 0.0594 1.0740 0.3392 0.224 Uiso 1 1 calc R
N23S N 0.0957(3) 0.9858(9) 0.3640(5) 0.135(3) Uiso 1 1 d DU
C24S C 0.0734(4) 0.9187(8) 0.3447(6) 0.130(4) Uiso 1 1 d DU
H24S H 0.0506 0.9303 0.3273 0.156 Uiso 1 1 calc R
O25S O 0.0842(2) 0.8417(6) 0.3507(3) 0.096(2) Uiso 1 1 d DU
O31S O 0.2442(3) 0.0305(7) 0.4611(3) 0.112(3) Uiso 1 1 d DU
H31S H 0.2570 -0.0047 0.4590 0.167 Uiso 1 1 calc R
C32S C 0.2392(4) 0.1035(10) 0.4338(5) 0.132(5) Uiso 1 1 d DU
H32E H 0.2297 0.1516 0.4423 0.198 Uiso 1 1 calc R
H32F H 0.2242 0.0874 0.4034 0.198 Uiso 1 1 calc R
H32G H 0.2603 0.1220 0.4370 0.198 Uiso 1 1 calc R
O41S O 0.1998(2) 0.2355(5) 0.1772(3) 0.087(2) Uiso 1 1 d DU
H41S H 0.1906 0.2155 0.1904 0.131 Uiso 1 1 calc R
C42S C 0.1989(3) 0.3301(6) 0.1776(4) 0.089(3) Uiso 1 1 d DU
H42A H 0.1952 0.3497 0.2012 0.133 Uiso 1 1 calc R
H42B H 0.1811 0.3512 0.1496 0.133 Uiso 1 1 calc R
H42C H 0.2199 0.3534 0.1822 0.133 Uiso 1 1 calc R
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'
Ti Ti 0.2776 0.4457 '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'
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
O71B Zn1 N11A 158.7(2) . .
O71B Zn1 O71A 73.3(2) . .
N11A Zn1 O71A 89.0(2) . .
O71B Zn1 N22B 106.1(2) . .
N11A Zn1 N22B 94.1(2) . .
O71A Zn1 N22B 165.1(2) . .
O71B Zn1 N11B 89.1(2) . .
N11A Zn1 N11B 102.8(2) . .
O71A Zn1 N11B 89.9(2) . .
N22B Zn1 N11B 75.2(2) . .
O71B Zn1 N22A 92.2(2) . .
N11A Zn1 N22A 77.2(2) . .
O71A Zn1 N22A 94.4(2) . .
N22B Zn1 N22A 100.5(2) . .
N11B Zn1 N22A 175.7(2) . .
O71B Zn1 Ti1 37.42(16) . .
N11A Zn1 Ti1 123.21(16) . .
O71A Zn1 Ti1 36.10(16) . .
N22B Zn1 Ti1 142.67(16) . .
N11B Zn1 Ti1 92.61(15) . .
N22A Zn1 Ti1 90.96(17) . .
O71D Zn2 O71C 72.0(2) . .
O71D Zn2 N22D 159.2(2) . .
O71C Zn2 N22D 91.6(2) . .
O71D Zn2 N11C 97.6(2) . .
O71C Zn2 N11C 169.0(2) . .
N22D Zn2 N11C 99.3(2) . .
O71D Zn2 N11D 90.6(2) . .
O71C Zn2 N11D 88.9(2) . .
N22D Zn2 N11D 76.0(2) . .
N11C Zn2 N11D 94.7(2) . .
O71D Zn2 N22C 89.8(2) . .
O71C Zn2 N22C 99.7(2) . .
N22D Zn2 N22C 105.8(2) . .
N11C Zn2 N22C 76.3(2) . .
N11D Zn2 N22C 171.0(2) . .
O71D Zn2 Ti2 36.26(15) . 2
O71C Zn2 Ti2 35.87(15) . 2
N22D Zn2 Ti2 125.62(16) . 2
N11C Zn2 Ti2 133.83(16) . 2
N11D Zn2 Ti2 87.21(16) . 2
N22C Zn2 Ti2 98.38(15) . 2
O71A Ti1 O63D 88.4(3) . .
O71A Ti1 O71B 80.6(3) . .
O63D Ti1 O71B 101.7(3) . .
O71A Ti1 O63C 91.2(3) . .
O63D Ti1 O63C 98.3(3) . .
O71B Ti1 O63C 158.1(3) . .
O71A Ti1 O62C 107.2(3) . .
O63D Ti1 O62C 164.1(3) . .
O71B Ti1 O62C 84.4(2) . .
O63C Ti1 O62C 78.7(2) . .
O71A Ti1 O62D 164.9(3) . .
O63D Ti1 O62D 78.5(3) . .
O71B Ti1 O62D 94.5(3) . .
O63C Ti1 O62D 98.1(3) . .
O62C Ti1 O62D 86.5(2) . .
O71A Ti1 Zn1 40.94(18) . .
O63D Ti1 Zn1 93.0(2) . .
O71B Ti1 Zn1 39.96(17) . .
O63C Ti1 Zn1 130.4(2) . .
O62C Ti1 Zn1 100.78(17) . .
O62D Ti1 Zn1 131.4(2) . .
O71C Ti2 O71D 80.1(2) 2 2
O71C Ti2 O63A 93.2(2) 2 .
O71D Ti2 O63A 163.5(3) 2 .
O71C Ti2 O63B 92.9(2) 2 .
O71D Ti2 O63B 103.3(3) 2 .
O63A Ti2 O63B 92.0(2) . .
O71C Ti2 O62B 165.9(2) 2 .
O71D Ti2 O62B 90.1(2) 2 .
O63A Ti2 O62B 98.8(2) . .
O63B Ti2 O62B 79.4(2) . .
O71C Ti2 O62A 103.4(2) 2 .
O71D Ti2 O62A 87.9(3) 2 .
O63A Ti2 O62A 78.9(2) . .
O63B Ti2 O62A 161.6(2) . .
O62B Ti2 O62A 86.2(2) . .
O71C Ti2 Zn2 40.10(17) 2 2
O71D Ti2 Zn2 40.20(17) 2 2
O63A Ti2 Zn2 132.45(18) . 2
O63B Ti2 Zn2 97.73(17) . 2
O62B Ti2 Zn2 128.75(17) . 2
O62A Ti2 Zn2 100.19(18) . 2
C12A N11A C16A 120.0 . .
C12A N11A Zn1 115.1(3) . .
C16A N11A Zn1 123.8(3) . .
N11A C12A C13A 120.0 . .
N11A C12A C23A 116.7(4) . .
C13A C12A C23A 123.2(4) . .
C14A C13A C12A 120.0 . .
C14A C13A H13A 120.0 . .
C12A C13A H13A 120.0 . .
C15A C14A C13A 120.0 . .
C15A C14A H14A 120.0 . .
C13A C14A H14A 120.0 . .
C14A C15A C16A 120.0 . .
C14A C15A H15A 120.0 . .
C16A C15A H15A 120.0 . .
C15A C16A N11A 120.0 . .
C15A C16A H16A 120.0 . .
N11A C16A H16A 120.0 . .
C26A N21A N22A 124.1(7) . .
C26A N21A C25A 127.7(6) . .
N22A N21A C25A 108.0 . .
N21A N22A C23A 108.0 . .
N21A N22A Zn1 138.9(3) . .
C23A N22A Zn1 110.3(3) . .
C12A C23A C24A 133.0(5) . .
C12A C23A N22A 118.8(4) . .
C24A C23A N22A 108.0 . .
C23A C24A C25A 108.0 . .
C23A C24A H24A 126.0 . .
C25A C24A H24A 126.0 . .
N21A C25A C24A 108.0 . .
N21A C25A H25A 126.0 . .
C24A C25A H25A 126.0 . .
N21A C26A C31A 112.1(9) . .
N21A C26A H26A 109.2 . .
C31A C26A H26A 109.2 . .
N21A C26A H26B 109.2 . .
C31A C26A H26B 109.2 . .
H26A C26A H26B 107.9 . .
C32A C31A C36A 120.0 . .
C32A C31A C26A 121.8(6) . .
C36A C31A C26A 117.9(6) . .
C33A C32A C31A 120.0 . .
C33A C32A H32A 120.0 . .
C31A C32A H32A 120.0 . .
C32A C33A C34A 120.0 . .
C32A C33A N41A 118.9(6) . .
C34A C33A N41A 121.0(6) . .
C35A C34A C33A 120.0 . .
C35A C34A H34A 120.0 . .
C33A C34A H34A 120.0 . .
C34A C35A C36A 120.0 . .
C34A C35A H35A 120.0 . .
C36A C35A H35A 120.0 . .
C35A C36A C31A 120.0 . .
C35A C36A H36A 120.0 . .
C31A C36A H36A 120.0 . .
C42A N41A C33A 130.8(9) . .
C42A N41A H41A 114.6 . .
C33A N41A H41A 114.6 . .
O43A C42A N41A 120.9(11) . .
O43A C42A C51A 121.4(11) . .
N41A C42A C51A 117.7(9) . .
C52A C51A C56A 120.0 . .
C52A C51A C42A 122.6(6) . .
C56A C51A C42A 117.4(6) . .
O62A C52A C51A 126.3(4) . .
O62A C52A C53A 113.7(4) . .
C51A C52A C53A 120.0 . .
O63A C53A C54A 124.3(5) . .
O63A C53A C52A 115.6(5) . .
C54A C53A C52A 120.0 . .
C53A C54A C55A 120.0 . .
C53A C54A H54A 120.0 . .
C55A C54A H54A 120.0 . .
C56A C55A C54A 120.0 . .
C56A C55A H55A 120.0 . .
C54A C55A H55A 120.0 . .
C55A C56A C51A 120.0 . .
C55A C56A H56A 120.0 . .
C51A C56A H56A 120.0 . .
C52A O62A Ti2 114.4(4) . .
C53A O63A Ti2 117.4(4) . .
C72A O71A Ti1 125.1(6) . .
C72A O71A Zn1 126.3(5) . .
Ti1 O71A Zn1 103.0(3) . .
O71A C72A H72A 109.5 . .
O71A C72A H72B 109.5 . .
H72A C72A H72B 109.5 . .
O71A C72A H72C 109.5 . .
H72A C72A H72C 109.5 . .
H72B C72A H72C 109.5 . .
C12B N11B C16B 120.0 . .
C12B N11B Zn1 114.8(3) . .
C16B N11B Zn1 123.3(3) . .
C23B C12B N11B 115.9(4) . .
C23B C12B C13B 124.1(4) . .
N11B C12B C13B 120.0 . .
C14B C13B C12B 120.0 . .
C14B C13B H13B 120.0 . .
C12B C13B H13B 120.0 . .
C13B C14B C15B 120.0 . .
C13B C14B H14B 120.0 . .
C15B C14B H14B 120.0 . .
C14B C15B C16B 120.0 . .
C14B C15B H15B 120.0 . .
C16B C15B H15B 120.0 . .
C15B C16B N11B 120.0 . .
C15B C16B H16B 120.0 . .
N11B C16B H16B 120.0 . .
C26B N21B C25B 129.4(5) . .
C26B N21B N22B 122.4(5) . .
C25B N21B N22B 108.0 . .
N21B N22B C23B 108.0 . .
N21B N22B Zn1 138.7(3) . .
C23B N22B Zn1 113.3(3) . .
C12B C23B C24B 133.5(4) . .
C12B C23B N22B 118.4(4) . .
C24B C23B N22B 108.0 . .
C23B C24B C25B 108.0 . .
C23B C24B H24B 126.0 . .
C25B C24B H24B 126.0 . .
N21B C25B C24B 108.0 . .
N21B C25B H25B 126.0 . .
C24B C25B H25B 126.0 . .
N21B C26B C31B 116.8(7) . .
N21B C26B H26C 108.1 . .
C31B C26B H26C 108.1 . .
N21B C26B H26D 108.1 . .
C31B C26B H26D 108.1 . .
H26C C26B H26D 107.3 . .
C32B C31B C36B 120.0 . .
C32B C31B C26B 117.8(5) . .
C36B C31B C26B 122.2(5) . .
C33B C32B C31B 120.0 . .
C33B C32B H32B 120.0 . .
C31B C32B H32B 120.0 . .
C34B C33B C32B 120.0 . .
C34B C33B N41B 123.0(4) . .
C32B C33B N41B 117.0(4) . .
C33B C34B C35B 120.0 . .
C33B C34B H34B 120.0 . .
C35B C34B H34B 120.0 . .
C34B C35B C36B 120.0 . .
C34B C35B H35B 120.0 . .
C36B C35B H35B 120.0 . .
C35B C36B C31B 120.0 . .
C35B C36B H36B 120.0 . .
C31B C36B H36B 120.0 . .
C42B N41B C33B 129.2(7) . .
C42B N41B H41B 115.4 . .
C33B N41B H41B 115.4 . .
O43B C42B N41B 123.7(8) . .
O43B C42B C51B 121.8(7) . .
N41B C42B C51B 114.6(7) . .
C52B C51B C56B 120.0 . .
C52B C51B C42B 122.5(4) . .
C56B C51B C42B 117.2(4) . .
O62B C52B C53B 114.1(4) . .
O62B C52B C51B 125.9(4) . .
C53B C52B C51B 120.0 . .
O63B C53B C52B 115.9(4) . .
O63B C53B C54B 124.1(4) . .
C52B C53B C54B 120.0 . .
C55B C54B C53B 120.0 . .
C55B C54B H54B 120.0 . .
C53B C54B H54B 120.0 . .
C54B C55B C56B 120.0 . .
C54B C55B H55B 120.0 . .
C56B C55B H55B 120.0 . .
C55B C56B C51B 120.0 . .
C55B C56B H56B 120.0 . .
C51B C56B H56B 120.0 . .
C52B O62B Ti2 115.8(4) . .
C53B O63B Ti2 114.8(4) . .
C72B O71B Ti1 126.1(5) . .
C72B O71B Zn1 121.3(5) . .
Ti1 O71B Zn1 102.6(3) . .
O71B C72B H72D 109.5 . .
O71B C72B H72E 109.5 . .
H72D C72B H72E 109.5 . .
O71B C72B H72F 109.5 . .
H72D C72B H72F 109.5 . .
H72E C72B H72F 109.5 . .
C12C N11C C16C 120.0 . .
C12C N11C Zn2 115.7(3) . .
C16C N11C Zn2 124.2(3) . .
N11C C12C C13C 120.0 . .
N11C C12C C23C 116.0(4) . .
C13C C12C C23C 124.0(4) . .
C14C C13C C12C 120.0 . .
C14C C13C H13C 120.0 . .
C12C C13C H13C 120.0 . .
C13C C14C C15C 120.0 . .
C13C C14C H14C 120.0 . .
C15C C14C H14C 120.0 . .
C16C C15C C14C 120.0 . .
C16C C15C H15C 120.0 . .
C14C C15C H15C 120.0 . .
C15C C16C N11C 120.0 . .
C15C C16C H16C 120.0 . .
N11C C16C H16C 120.0 . .
C26C N21C N22C 123.4(5) . .
C26C N21C C25C 128.6(5) . .
N22C N21C C25C 108.0 . .
N21C N22C C23C 108.0 . .
N21C N22C Zn2 137.5(3) . .
C23C N22C Zn2 112.2(3) . .
C12C C23C C24C 133.0(4) . .
C12C C23C N22C 118.8(4) . .
C24C C23C N22C 108.0 . .
C23C C24C C25C 108.0 . .
C23C C24C H24C 126.0 . .
C25C C24C H24C 126.0 . .
C24C C25C N21C 108.0 . .
C24C C25C H25C 126.0 . .
N21C C25C H25C 126.0 . .
N21C C26C C31C 114.1(6) . .
N21C C26C H26E 108.7 . .
C31C C26C H26E 108.7 . .
N21C C26C H26F 108.7 . .
C31C C26C H26F 108.7 . .
H26E C26C H26F 107.6 . .
C32C C31C C36C 120.0 . .
C32C C31C C26C 122.3(4) . .
C36C C31C C26C 117.7(4) . .
C31C C32C C33C 120.0 . .
C31C C32C H32C 120.0 . .
C33C C32C H32C 120.0 . .
C34C C33C C32C 120.0 . .
C34C C33C N41C 120.6(4) . .
C32C C33C N41C 119.4(4) . .
C35C C34C C33C 120.0 . .
C35C C34C H34C 120.0 . .
C33C C34C H34C 120.0 . .
C34C C35C C36C 120.0 . .
C34C C35C H35C 120.0 . .
C36C C35C H35C 120.0 . .
C35C C36C C31C 120.0 . .
C35C C36C H36C 120.0 . .
C31C C36C H36C 120.0 . .
C42C N41C C33C 127.0(6) . .
C42C N41C H41C 116.5 . .
C33C N41C H41C 116.5 . .
O43C C42C N41C 122.2(8) . .
O43C C42C C51C 121.7(7) . .
N41C C42C C51C 116.1(6) . .
C52C C51C C56C 120.0 . .
C52C C51C C42C 122.1(4) . .
C56C C51C C42C 117.8(4) . .
O62C C52C C51C 125.9(4) . .
O62C C52C C53C 114.0(4) . .
C51C C52C C53C 120.0 . .
O63C C53C C52C 115.2(4) . .
O63C C53C C54C 124.7(4) . .
C52C C53C C54C 120.0 . .
C53C C54C C55C 120.0 . .
C53C C54C H54C 120.0 . .
C55C C54C H54C 120.0 . .
C56C C55C C54C 120.0 . .
C56C C55C H55C 120.0 . .
C54C C55C H55C 120.0 . .
C55C C56C C51C 120.0 . .
C55C C56C H56C 120.0 . .
C51C C56C H56C 120.0 . .
C52C O62C Ti1 116.1(4) . .
C53C O63C Ti1 115.5(4) . .
C72C O71C Ti2 128.4(5) . 2
C72C O71C Zn2 126.1(5) . .
Ti2 O71C Zn2 104.0(2) 2 .
O71C C72C H72G 109.5 . .
O71C C72C H72H 109.5 . .
H72G C72C H72H 109.5 . .
O71C C72C H72I 109.5 . .
H72G C72C H72I 109.5 . .
H72H C72C H72I 109.5 . .
C12D N11D C16D 120.0 . .
C12D N11D Zn2 114.4(3) . .
C16D N11D Zn2 124.6(3) . .
C13D C12D N11D 120.0 . .
C13D C12D C23D 123.5(4) . .
N11D C12D C23D 116.3(4) . .
C12D C13D C14D 120.0 . .
C12D C13D H13D 120.0 . .
C14D C13D H13D 120.0 . .
C15D C14D C13D 120.0 . .
C15D C14D H14D 120.0 . .
C13D C14D H14D 120.0 . .
C14D C15D C16D 120.0 . .
C14D C15D H15D 120.0 . .
C16D C15D H15D 120.0 . .
C15D C16D N11D 120.0 . .
C15D C16D H16D 120.0 . .
N11D C16D H16D 120.0 . .
C26D N21D C25D 129.5(5) . .
C26D N21D N22D 121.2(5) . .
C25D N21D N22D 108.0 . .
C23D N22D N21D 108.0 . .
C23D N22D Zn2 113.8(3) . .
N21D N22D Zn2 138.1(3) . .
C12D C23D N22D 117.2(4) . .
C12D C23D C24D 134.8(4) . .
N22D C23D C24D 108.0 . .
C23D C24D C25D 108.0 . .
C23D C24D H24D 126.0 . .
C25D C24D H24D 126.0 . .
N21D C25D C24D 108.0 . .
N21D C25D H25D 126.0 . .
C24D C25D H25D 126.0 . .
N21D C26D C31D 113.2(7) . .
N21D C26D H26G 108.9 . .
C31D C26D H26G 108.9 . .
N21D C26D H26H 108.9 . .
C31D C26D H26H 108.9 . .
H26G C26D H26H 107.8 . .
C32D C31D C36D 120.0 . .
C32D C31D C26D 117.8(5) . .
C36D C31D C26D 122.2(5) . .
C33D C32D C31D 120.0 . .
C33D C32D H32D 120.0 . .
C31D C32D H32D 120.0 . .
C34D C33D C32D 120.0 . .
C34D C33D N41D 122.8(5) . .
C32D C33D N41D 117.2(5) . .
C33D C34D C35D 120.0 . .
C33D C34D H34D 120.0 . .
C35D C34D H34D 120.0 . .
C36D C35D C34D 120.0 . .
C36D C35D H35D 120.0 . .
C34D C35D H35D 120.0 . .
C35D C36D C31D 120.0 . .
C35D C36D H36D 120.0 . .
C31D C36D H36D 120.0 . .
C42D N41D C33D 128.2(8) . .
C42D N41D H41D 115.9 . .
C33D N41D H41D 115.9 . .
O43D C42D N41D 122.2(9) . .
O43D C42D C51D 123.2(9) . .
N41D C42D C51D 114.5(8) . .
C52D C51D C56D 120.0 . .
C52D C51D C42D 123.5(6) . .
C56D C51D C42D 116.5(5) . .
O62D C52D C53D 113.8(5) . .
O62D C52D C51D 126.2(5) . .
C53D C52D C51D 120.0 . .
O63D C53D C52D 114.6(5) . .
O63D C53D C54D 125.3(5) . .
C52D C53D C54D 120.0 . .
C55D C54D C53D 120.0 . .
C55D C54D H54D 120.0 . .
C53D C54D H54D 120.0 . .
C56D C55D C54D 120.0 . .
C56D C55D H55D 120.0 . .
C54D C55D H55D 120.0 . .
C55D C56D C51D 120.0 . .
C55D C56D H56D 120.0 . .
C51D C56D H56D 120.0 . .
C52D O62D Ti1 115.4(4) . .
C53D O63D Ti1 117.6(5) . .
C72D O71D Ti2 129.3(5) . 2
C72D O71D Zn2 125.6(5) . .
Ti2 O71D Zn2 103.5(2) 2 .
O71D C72D H72J 109.5 . .
O71D C72D H72K 109.5 . .
H72J C72D H72K 109.5 . .
O71D C72D H72L 109.5 . .
H72J C72D H72L 109.5 . .
H72K C72D H72L 109.5 . .
N13S C11S H11A 109.5 . .
N13S C11S H11B 109.5 . .
H11A C11S H11B 109.5 . .
N13S C11S H11C 109.5 . .
H11A C11S H11C 109.5 . .
H11B C11S H11C 109.5 . .
N13S C12S H12A 109.5 . .
N13S C12S H12B 109.5 . .
H12A C12S H12B 109.5 . .
N13S C12S H12C 109.5 . .
H12A C12S H12C 109.5 . .
H12B C12S H12C 109.5 . .
C14S N13S C11S 129.1(15) . .
C14S N13S C12S 128.9(15) . .
C11S N13S C12S 101.1(14) . .
O15S C14S N13S 108.5(16) . .
O15S C14S H14S 125.7 . .
N13S C14S H14S 125.7 . .
N23S C21S H21A 109.5 . .
N23S C21S H21B 109.5 . .
H21A C21S H21B 109.5 . .
N23S C21S H21C 109.5 . .
H21A C21S H21C 109.5 . .
H21B C21S H21C 109.5 . .
N23S C22S H22A 109.5 . .
N23S C22S H22B 109.5 . .
H22A C22S H22B 109.5 . .
N23S C22S H22C 109.5 . .
H22A C22S H22C 109.5 . .
H22B C22S H22C 109.5 . .
C24S N23S C21S 121.6(15) . .
C24S N23S C22S 117.8(14) . .
C21S N23S C22S 120.5(15) . .
O25S C24S N23S 118.2(15) . .
O25S C24S H24S 120.9 . .
N23S C24S H24S 120.9 . .
C32S O31S H31S 109.5 . .
O31S C32S H32E 109.5 . .
O31S C32S H32F 109.5 . .
H32E C32S H32F 109.5 . .
O31S C32S H32G 109.5 . .
H32E C32S H32G 109.5 . .
H32F C32S H32G 109.5 . .
C42S O41S H41S 109.5 . .
O41S C42S H42A 109.5 . .
O41S C42S H42B 109.5 . .
H42A C42S H42B 109.5 . .
O41S C42S H42C 109.5 . .
H42A C42S H42C 109.5 . .
H42B C42S H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O71B 2.094(6) .
Zn1 N11A 2.130(4) .
Zn1 O71A 2.139(6) .
Zn1 N22B 2.190(4) .
Zn1 N11B 2.199(4) .
Zn1 N22A 2.207(5) .
Zn1 Ti1 3.182(2) .
Zn2 O71D 2.126(6) .
Zn2 O71C 2.127(6) .
Zn2 N22D 2.166(4) .
Zn2 N11C 2.167(4) .
Zn2 N11D 2.175(4) .
Zn2 N22C 2.185(4) .
Zn2 Ti2 3.203(2) 2
Ti1 O71A 1.924(6) .
Ti1 O63D 1.951(6) .
Ti1 O71B 1.981(6) .
Ti1 O63C 1.988(6) .
Ti1 O62C 2.017(6) .
Ti1 O62D 2.022(7) .
Ti2 O71C 1.934(6) 2
Ti2 O71D 1.948(6) 2
Ti2 O63A 1.951(6) .
Ti2 O63B 1.981(6) .
Ti2 O62B 2.013(6) .
Ti2 O62A 2.031(6) .
Ti2 Zn2 3.203(2) 2
N11A C12A 1.3900 .
N11A C16A 1.3900 .
C12A C13A 1.3900 .
C12A C23A 1.396(6) .
C13A C14A 1.3900 .
C13A H13A 0.9300 .
C14A C15A 1.3900 .
C14A H14A 0.9300 .
C15A C16A 1.3900 .
C15A H15A 0.9300 .
C16A H16A 0.9300 .
N21A C26A 1.416(11) .
N21A N22A 1.4200 .
N21A C25A 1.4200 .
N22A C23A 1.4200 .
C23A C24A 1.4200 .
C24A C25A 1.4200 .
C24A H24A 0.9300 .
C25A H25A 0.9300 .
C26A C31A 1.508(13) .
C26A H26A 0.9700 .
C26A H26B 0.9700 .
C31A C32A 1.3900 .
C31A C36A 1.3900 .
C32A C33A 1.3900 .
C32A H32A 0.9300 .
C33A C34A 1.3900 .
C33A N41A 1.444(10) .
C34A C35A 1.3900 .
C34A H34A 0.9300 .
C35A C36A 1.3900 .
C35A H35A 0.9300 .
C36A H36A 0.9300 .
N41A C42A 1.334(15) .
N41A H41A 0.8600 .
C42A O43A 1.241(13) .
C42A C51A 1.527(11) .
C51A C52A 1.3900 .
C51A C56A 1.3900 .
C52A O62A 1.384(8) .
C52A C53A 1.3900 .
C53A O63A 1.353(7) .
C53A C54A 1.3900 .
C54A C55A 1.3900 .
C54A H54A 0.9300 .
C55A C56A 1.3900 .
C55A H55A 0.9300 .
C56A H56A 0.9300 .
O71A C72A 1.432(10) .
C72A H72A 0.9600 .
C72A H72B 0.9600 .
C72A H72C 0.9600 .
N11B C12B 1.3900 .
N11B C16B 1.3900 .
C12B C23B 1.389(6) .
C12B C13B 1.3900 .
C13B C14B 1.3900 .
C13B H13B 0.9300 .
C14B C15B 1.3900 .
C14B H14B 0.9300 .
C15B C16B 1.3900 .
C15B H15B 0.9300 .
C16B H16B 0.9300 .
N21B C26B 1.389(9) .
N21B C25B 1.4200 .
N21B N22B 1.4200 .
N22B C23B 1.4200 .
C23B C24B 1.4200 .
C24B C25B 1.4200 .
C24B H24B 0.9300 .
C25B H25B 0.9300 .
C26B C31B 1.546(10) .
C26B H26C 0.9700 .
C26B H26D 0.9700 .
C31B C32B 1.3900 .
C31B C36B 1.3900 .
C32B C33B 1.3900 .
C32B H32B 0.9300 .
C33B C34B 1.3900 .
C33B N41B 1.435(7) .
C34B C35B 1.3900 .
C34B H34B 0.9300 .
C35B C36B 1.3900 .
C35B H35B 0.9300 .
C36B H36B 0.9300 .
N41B C42B 1.376(10) .
N41B H41B 0.8600 .
C42B O43B 1.224(10) .
C42B C51B 1.563(9) .
C51B C52B 1.3900 .
C51B C56B 1.3900 .
C52B O62B 1.361(6) .
C52B C53B 1.3900 .
C53B O63B 1.388(7) .
C53B C54B 1.3900 .
C54B C55B 1.3900 .
C54B H54B 0.9300 .
C55B C56B 1.3900 .
C55B H55B 0.9300 .
C56B H56B 0.9300 .
O71B C72B 1.427(10) .
C72B H72D 0.9600 .
C72B H72E 0.9600 .
C72B H72F 0.9600 .
N11C C12C 1.3900 .
N11C C16C 1.3900 .
C12C C13C 1.3900 .
C12C C23C 1.393(5) .
C13C C14C 1.3900 .
C13C H13C 0.9300 .
C14C C15C 1.3900 .
C14C H14C 0.9300 .
C15C C16C 1.3900 .
C15C H15C 0.9300 .
C16C H16C 0.9300 .
N21C C26C 1.415(9) .
N21C N22C 1.4200 .
N21C C25C 1.4200 .
N22C C23C 1.4200 .
C23C C24C 1.4200 .
C24C C25C 1.4200 .
C24C H24C 0.9300 .
C25C H25C 0.9300 .
C26C C31C 1.538(9) .
C26C H26E 0.9700 .
C26C H26F 0.9700 .
C31C C32C 1.3900 .
C31C C36C 1.3900 .
C32C C33C 1.3900 .
C32C H32C 0.9300 .
C33C C34C 1.3900 .
C33C N41C 1.437(8) .
C34C C35C 1.3900 .
C34C H34C 0.9300 .
C35C C36C 1.3900 .
C35C H35C 0.9300 .
C36C H36C 0.9300 .
N41C C42C 1.353(11) .
N41C H41C 0.8600 .
C42C O43C 1.256(9) .
C42C C51C 1.531(9) .
C51C C52C 1.3900 .
C51C C56C 1.3900 .
C52C O62C 1.365(7) .
C52C C53C 1.3900 .
C53C O63C 1.384(7) .
C53C C54C 1.3900 .
C54C C55C 1.3900 .
C54C H54C 0.9300 .
C55C C56C 1.3900 .
C55C H55C 0.9300 .
C56C H56C 0.9300 .
O71C C72C 1.461(10) .
O71C Ti2 1.934(6) 2
C72C H72G 0.9600 .
C72C H72H 0.9600 .
C72C H72I 0.9600 .
N11D C12D 1.3900 .
N11D C16D 1.3900 .
C12D C13D 1.3900 .
C12D C23D 1.404(5) .
C13D C14D 1.3900 .
C13D H13D 0.9300 .
C14D C15D 1.3900 .
C14D H14D 0.9300 .
C15D C16D 1.3900 .
C15D H15D 0.9300 .
C16D H16D 0.9300 .
N21D C26D 1.407(9) .
N21D C25D 1.4200 .
N21D N22D 1.4200 .
N22D C23D 1.4200 .
C23D C24D 1.4200 .
C24D C25D 1.4200 .
C24D H24D 0.9300 .
C25D H25D 0.9300 .
C26D C31D 1.521(10) .
C26D H26G 0.9700 .
C26D H26H 0.9700 .
C31D C32D 1.3900 .
C31D C36D 1.3900 .
C32D C33D 1.3900 .
C32D H32D 0.9300 .
C33D C34D 1.3900 .
C33D N41D 1.417(9) .
C34D C35D 1.3900 .
C34D H34D 0.9300 .
C35D C36D 1.3900 .
C35D H35D 0.9300 .
C36D H36D 0.9300 .
N41D C42D 1.387(12) .
N41D H41D 0.8600 .
C42D O43D 1.269(12) .
C42D C51D 1.527(11) .
C51D C52D 1.3900 .
C51D C56D 1.3900 .
C52D O62D 1.370(7) .
C52D C53D 1.3900 .
C53D O63D 1.364(8) .
C53D C54D 1.3900 .
C54D C55D 1.3900 .
C54D H54D 0.9300 .
C55D C56D 1.3900 .
C55D H55D 0.9300 .
C56D H56D 0.9300 .
O71D C72D 1.450(10) .
O71D Ti2 1.948(6) 2
C72D H72J 0.9600 .
C72D H72K 0.9600 .
C72D H72L 0.9600 .
C11S N13S 1.430(9) .
C11S H11A 0.9600 .
C11S H11B 0.9600 .
C11S H11C 0.9600 .
C12S N13S 1.447(9) .
C12S H12A 0.9600 .
C12S H12B 0.9600 .
C12S H12C 0.9600 .
N13S C14S 1.369(9) .
C14S O15S 1.254(9) .
C14S H14S 0.9300 .
C21S N23S 1.385(9) .
C21S H21A 0.9600 .
C21S H21B 0.9600 .
C21S H21C 0.9600 .
C22S N23S 1.421(9) .
C22S H22A 0.9600 .
C22S H22B 0.9600 .
C22S H22C 0.9600 .
N23S C24S 1.352(9) .
C24S O25S 1.233(9) .
C24S H24S 0.9300 .
O31S C32S 1.386(9) .
O31S H31S 0.8200 .
C32S H32E 0.9600 .
C32S H32F 0.9600 .
C32S H32G 0.9600 .
O41S C42S 1.419(8) .
O41S H41S 0.8200 .
C42S H42A 0.9600 .
C42S H42B 0.9600 .
C42S H42C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O71B Zn1 Ti1 O71A 171.3(4) . .
N11A Zn1 Ti1 O71A -20.9(3) . .
N22B Zn1 Ti1 O71A 155.0(4) . .
N11B Zn1 Ti1 O71A 86.2(3) . .
N22A Zn1 Ti1 O71A -96.2(3) . .
O71B Zn1 Ti1 O63D -104.6(3) . .
N11A Zn1 Ti1 O63D 63.1(3) . .
O71A Zn1 Ti1 O63D 84.1(3) . .
N22B Zn1 Ti1 O63D -120.9(3) . .
N11B Zn1 Ti1 O63D 170.3(3) . .
N22A Zn1 Ti1 O63D -12.1(3) . .
N11A Zn1 Ti1 O71B 167.7(3) . .
O71A Zn1 Ti1 O71B -171.3(4) . .
N22B Zn1 Ti1 O71B -16.3(4) . .
N11B Zn1 Ti1 O71B -85.2(3) . .
N22A Zn1 Ti1 O71B 92.4(3) . .
O71B Zn1 Ti1 O63C 151.8(4) . .
N11A Zn1 Ti1 O63C -40.5(3) . .
O71A Zn1 Ti1 O63C -19.6(3) . .
N22B Zn1 Ti1 O63C 135.5(3) . .
N11B Zn1 Ti1 O63C 66.6(3) . .
N22A Zn1 Ti1 O63C -115.8(3) . .
O71B Zn1 Ti1 O62C 67.5(3) . .
N11A Zn1 Ti1 O62C -124.7(2) . .
O71A Zn1 Ti1 O62C -103.8(3) . .
N22B Zn1 Ti1 O62C 51.2(3) . .
N11B Zn1 Ti1 O62C -17.6(2) . .
N22A Zn1 Ti1 O62C 160.0(2) . .
O71B Zn1 Ti1 O62D -27.3(4) . .
N11A Zn1 Ti1 O62D 140.4(3) . .
O71A Zn1 Ti1 O62D 161.3(4) . .
N22B Zn1 Ti1 O62D -43.6(4) . .
N11B Zn1 Ti1 O62D -112.5(3) . .
N22A Zn1 Ti1 O62D 65.1(3) . .
O71B Zn1 N11A C12A -50.8(7) . .
O71A Zn1 N11A C12A -83.8(3) . .
N22B Zn1 N11A C12A 110.8(3) . .
N11B Zn1 N11A C12A -173.4(3) . .
N22A Zn1 N11A C12A 11.0(3) . .
Ti1 Zn1 N11A C12A -71.7(3) . .
O71B Zn1 N11A C16A 117.4(6) . .
O71A Zn1 N11A C16A 84.4(4) . .
N22B Zn1 N11A C16A -81.0(3) . .
N11B Zn1 N11A C16A -5.2(4) . .
N22A Zn1 N11A C16A 179.2(4) . .
Ti1 Zn1 N11A C16A 96.6(3) . .
C16A N11A C12A C13A 0.0 . .
Zn1 N11A C12A C13A 168.7(4) . .
C16A N11A C12A C23A -177.5(6) . .
Zn1 N11A C12A C23A -8.7(5) . .
N11A C12A C13A C14A 0.0 . .
C23A C12A C13A C14A 177.3(6) . .
C12A C13A C14A C15A 0.0 . .
C13A C14A C15A C16A 0.0 . .
C14A C15A C16A N11A 0.0 . .
C12A N11A C16A C15A 0.0 . .
Zn1 N11A C16A C15A -167.7(4) . .
C26A N21A N22A C23A 175.4(8) . .
C25A N21A N22A C23A 0.0 . .
C26A N21A N22A Zn1 -26.5(10) . .
C25A N21A N22A Zn1 158.1(6) . .
O71B Zn1 N22A N21A -7.8(6) . .
N11A Zn1 N22A N21A -169.1(6) . .
O71A Zn1 N22A N21A -81.2(6) . .
N22B Zn1 N22A N21A 99.1(6) . .
N11B Zn1 N22A N21A 101(3) . .
Ti1 Zn1 N22A N21A -45.2(5) . .
O71B Zn1 N22A C23A 150.0(3) . .
N11A Zn1 N22A C23A -11.3(3) . .
O71A Zn1 N22A C23A 76.6(4) . .
N22B Zn1 N22A C23A -103.1(3) . .
N11B Zn1 N22A C23A -101(3) . .
Ti1 Zn1 N22A C23A 112.6(3) . .
N11A C12A C23A C24A 172.5(5) . .
C13A C12A C23A C24A -4.8(9) . .
N11A C12A C23A N22A -2.0(7) . .
C13A C12A C23A N22A -179.4(4) . .
N21A N22A C23A C12A 175.8(7) . .
Zn1 N22A C23A C12A 10.9(6) . .
N21A N22A C23A C24A 0.0 . .
Zn1 N22A C23A C24A -164.8(4) . .
C12A C23A C24A C25A -175.0(8) . .
N22A C23A C24A C25A 0.0 . .
C26A N21A C25A C24A -175.2(9) . .
N22A N21A C25A C24A 0.0 . .
C23A C24A C25A N21A 0.0 . .
N22A N21A C26A C31A -74.3(10) . .
C25A N21A C26A C31A 100.2(10) . .
N21A C26A C31A C32A -46.0(12) . .
N21A C26A C31A C36A 128.0(7) . .
C36A C31A C32A C33A 0.0 . .
C26A C31A C32A C33A 173.9(9) . .
C31A C32A C33A C34A 0.0 . .
C31A C32A C33A N41A -176.8(8) . .
C32A C33A C34A C35A 0.0 . .
N41A C33A C34A C35A 176.7(9) . .
C33A C34A C35A C36A 0.0 . .
C34A C35A C36A C31A 0.0 . .
C32A C31A C36A C35A 0.0 . .
C26A C31A C36A C35A -174.2(9) . .
C32A C33A N41A C42A 157.0(10) . .
C34A C33A N41A C42A -19.7(14) . .
C33A N41A C42A O43A 4.4(18) . .
C33A N41A C42A C51A -175.1(8) . .
O43A C42A C51A C52A -177.0(8) . .
N41A C42A C51A C52A 2.4(12) . .
O43A C42A C51A C56A 2.9(12) . .
N41A C42A C51A C56A -177.7(7) . .
C56A C51A C52A O62A -178.2(7) . .
C42A C51A C52A O62A 1.7(8) . .
C56A C51A C52A C53A 0.0 . .
C42A C51A C52A C53A 179.9(7) . .
O62A C52A C53A O63A 1.4(6) . .
C51A C52A C53A O63A -177.0(6) . .
O62A C52A C53A C54A 178.4(6) . .
C51A C52A C53A C54A 0.0 . .
O63A C53A C54A C55A 176.8(6) . .
C52A C53A C54A C55A 0.0 . .
C53A C54A C55A C56A 0.0 . .
C54A C55A C56A C51A 0.0 . .
C52A C51A C56A C55A 0.0 . .
C42A C51A C56A C55A -179.9(7) . .
C51A C52A O62A Ti2 176.9(3) . .
C53A C52A O62A Ti2 -1.4(6) . .
O71C Ti2 O62A C52A 91.5(5) 2 .
O71D Ti2 O62A C52A 170.9(5) 2 .
O63A Ti2 O62A C52A 0.8(5) . .
O63B Ti2 O62A C52A -60.6(10) . .
O62B Ti2 O62A C52A -98.9(5) . .
Zn2 Ti2 O62A C52A 132.4(4) 2 .
C54A C53A O63A Ti2 -177.6(3) . .
C52A C53A O63A Ti2 -0.7(6) . .
O71C Ti2 O63A C53A -103.1(5) 2 .
O71D Ti2 O63A C53A -37.7(11) 2 .
O63B Ti2 O63A C53A 163.8(5) . .
O62B Ti2 O63A C53A 84.3(5) . .
O62A Ti2 O63A C53A -0.1(5) . .
Zn2 Ti2 O63A C53A -93.8(5) 2 .
O63D Ti1 O71A C72A 58.1(7) . .
O71B Ti1 O71A C72A 160.2(7) . .
O63C Ti1 O71A C72A -40.2(7) . .
O62C Ti1 O71A C72A -118.7(7) . .
O62D Ti1 O71A C72A 87.8(12) . .
Zn1 Ti1 O71A C72A 154.5(8) . .
O63D Ti1 O71A Zn1 -96.5(3) . .
O71B Ti1 O71A Zn1 5.6(3) . .
O63C Ti1 O71A Zn1 165.2(3) . .
O62C Ti1 O71A Zn1 86.7(3) . .
O62D Ti1 O71A Zn1 -66.8(11) . .
O71B Zn1 O71A C72A -159.6(8) . .
N11A Zn1 O71A C72A 8.5(7) . .
N22B Zn1 O71A C72A 110.5(10) . .
N11B Zn1 O71A C72A 111.3(7) . .
N22A Zn1 O71A C72A -68.6(7) . .
Ti1 Zn1 O71A C72A -154.1(9) . .
O71B Zn1 O71A Ti1 -5.5(2) . .
N11A Zn1 O71A Ti1 162.6(3) . .
N22B Zn1 O71A Ti1 -95.4(9) . .
N11B Zn1 O71A Ti1 -94.6(3) . .
N22A Zn1 O71A Ti1 85.5(3) . .
O71B Zn1 N11B C12B 93.3(3) . .
N11A Zn1 N11B C12B -104.5(3) . .
O71A Zn1 N11B C12B 166.6(3) . .
N22B Zn1 N11B C12B -13.6(3) . .
N22A Zn1 N11B C12B -15(3) . .
Ti1 Zn1 N11B C12B 130.6(3) . .
O71B Zn1 N11B C16B -70.8(4) . .
N11A Zn1 N11B C16B 91.4(4) . .
O71A Zn1 N11B C16B 2.5(4) . .
N22B Zn1 N11B C16B -177.7(4) . .
N22A Zn1 N11B C16B -180(100) . .
Ti1 Zn1 N11B C16B -33.5(3) . .
C16B N11B C12B C23B -179.0(6) . .
Zn1 N11B C12B C23B 16.3(5) . .
C16B N11B C12B C13B 0.0 . .
Zn1 N11B C12B C13B -164.7(4) . .
C23B C12B C13B C14B 178.9(7) . .
N11B C12B C13B C14B 0.0 . .
C12B C13B C14B C15B 0.0 . .
C13B C14B C15B C16B 0.0 . .
C14B C15B C16B N11B 0.0 . .
C12B N11B C16B C15B 0.0 . .
Zn1 N11B C16B C15B 163.3(4) . .
C26B N21B N22B C23B -175.3(7) . .
C25B N21B N22B C23B 0.0 . .
C26B N21B N22B Zn1 7.1(9) . .
C25B N21B N22B Zn1 -177.6(6) . .
O71B Zn1 N22B N21B 101.7(5) . .
N11A Zn1 N22B N21B -71.4(5) . .
O71A Zn1 N22B N21B -172.7(7) . .
N11B Zn1 N22B N21B -173.6(6) . .
N22A Zn1 N22B N21B 6.3(6) . .
Ti1 Zn1 N22B N21B 112.0(5) . .
O71B Zn1 N22B C23B -75.8(4) . .
N11A Zn1 N22B C23B 111.1(3) . .
O71A Zn1 N22B C23B 9.8(10) . .
N11B Zn1 N22B C23B 8.9(3) . .
N22A Zn1 N22B C23B -171.2(3) . .
Ti1 Zn1 N22B C23B -65.5(4) . .
N11B C12B C23B C24B 169.1(5) . .
C13B C12B C23B C24B -9.8(9) . .
N11B C12B C23B N22B -8.5(7) . .
C13B C12B C23B N22B 172.6(4) . .
N21B N22B C23B C12B 178.2(7) . .
Zn1 N22B C23B C12B -3.6(6) . .
N21B N22B C23B C24B 0.0 . .
Zn1 N22B C23B C24B 178.3(4) . .
C12B C23B C24B C25B -177.8(8) . .
N22B C23B C24B C25B 0.0 . .
C26B N21B C25B C24B 174.9(8) . .
N22B N21B C25B C24B 0.0 . .
C23B C24B C25B N21B 0.0 . .
C25B N21B C26B C31B -97.6(8) . .
N22B N21B C26B C31B 76.6(9) . .
N21B C26B C31B C32B -167.9(6) . .
N21B C26B C31B C36B 13.8(10) . .
C36B C31B C32B C33B 0.0 . .
C26B C31B C32B C33B -178.4(6) . .
C31B C32B C33B C34B 0.0 . .
C31B C32B C33B N41B 178.6(5) . .
C32B C33B C34B C35B 0.0 . .
N41B C33B C34B C35B -178.5(6) . .
C33B C34B C35B C36B 0.0 . .
C34B C35B C36B C31B 0.0 . .
C32B C31B C36B C35B 0.0 . .
C26B C31B C36B C35B 178.3(6) . .
C34B C33B N41B C42B -8.6(10) . .
C32B C33B N41B C42B 172.9(7) . .
C33B N41B C42B O43B -3.2(14) . .
C33B N41B C42B C51B 176.1(6) . .
O43B C42B C51B C52B 170.3(6) . .
N41B C42B C51B C52B -9.0(9) . .
O43B C42B C51B C56B -3.9(10) . .
N41B C42B C51B C56B 176.9(5) . .
C56B C51B C52B O62B 178.4(6) . .
C42B C51B C52B O62B 4.4(7) . .
C56B C51B C52B C53B 0.0 . .
C42B C51B C52B C53B -174.0(6) . .
O62B C52B C53B O63B -0.4(5) . .
C51B C52B C53B O63B 178.2(5) . .
O62B C52B C53B C54B -178.6(5) . .
C51B C52B C53B C54B 0.0 . .
O63B C53B C54B C55B -178.0(6) . .
C52B C53B C54B C55B 0.0 . .
C53B C54B C55B C56B 0.0 . .
C54B C55B C56B C51B 0.0 . .
C52B C51B C56B C55B 0.0 . .
C42B C51B C56B C55B 174.3(6) . .
C53B C52B O62B Ti2 0.6(5) . .
C51B C52B O62B Ti2 -177.8(3) . .
O71C Ti2 O62B C52B -58.3(11) 2 .
O71D Ti2 O62B C52B -104.1(5) 2 .
O63A Ti2 O62B C52B 89.8(5) . .
O63B Ti2 O62B C52B -0.5(4) . .
O62A Ti2 O62B C52B 168.0(5) . .
Zn2 Ti2 O62B C52B -92.0(4) 2 .
C52B C53B O63B Ti2 0.0(5) . .
C54B C53B O63B Ti2 178.0(3) . .
O71C Ti2 O63B C53B 168.4(4) 2 .
O71D Ti2 O63B C53B 87.9(5) 2 .
O63A Ti2 O63B C53B -98.3(4) . .
O62B Ti2 O63B C53B 0.3(4) . .
O62A Ti2 O63B C53B -38.7(10) . .
Zn2 Ti2 O63B C53B 128.4(4) 2 .
O71A Ti1 O71B C72B 139.6(7) . .
O63D Ti1 O71B C72B -134.0(7) . .
O63C Ti1 O71B C72B 70.4(10) . .
O62C Ti1 O71B C72B 31.1(7) . .
O62D Ti1 O71B C72B -54.9(7) . .
Zn1 Ti1 O71B C72B 145.3(8) . .
O71A Ti1 O71B Zn1 -5.7(3) . .
O63D Ti1 O71B Zn1 80.7(3) . .
O63C Ti1 O71B Zn1 -74.9(7) . .
O62C Ti1 O71B Zn1 -114.2(3) . .
O62D Ti1 O71B Zn1 159.8(3) . .
N11A Zn1 O71B C72B -176.8(6) . .
O71A Zn1 O71B C72B -142.1(7) . .
N22B Zn1 O71B C72B 22.4(7) . .
N11B Zn1 O71B C72B -52.0(6) . .
N22A Zn1 O71B C72B 123.9(6) . .
Ti1 Zn1 O71B C72B -147.4(7) . .
N11A Zn1 O71B Ti1 -29.3(8) . .
O71A Zn1 O71B Ti1 5.3(2) . .
N22B Zn1 O71B Ti1 169.8(2) . .
N11B Zn1 O71B Ti1 95.4(3) . .
N22A Zn1 O71B Ti1 -88.6(3) . .
O71D Zn2 N11C C12C -81.9(3) . .
O71C Zn2 N11C C12C -64.0(12) . .
N22D Zn2 N11C C12C 110.2(3) . .
N11D Zn2 N11C C12C -173.2(3) . .
N22C Zn2 N11C C12C 6.0(3) . .
Ti2 Zn2 N11C C12C -82.5(3) 2 .
O71D Zn2 N11C C16C 93.7(4) . .
O71C Zn2 N11C C16C 111.6(11) . .
N22D Zn2 N11C C16C -74.1(4) . .
N11D Zn2 N11C C16C 2.5(4) . .
N22C Zn2 N11C C16C -178.3(4) . .
Ti2 Zn2 N11C C16C 93.2(4) 2 .
C16C N11C C12C C13C 0.0 . .
Zn2 N11C C12C C13C 175.8(4) . .
C16C N11C C12C C23C -178.5(6) . .
Zn2 N11C C12C C23C -2.6(5) . .
N11C C12C C13C C14C 0.0 . .
C23C C12C C13C C14C 178.4(7) . .
C12C C13C C14C C15C 0.0 . .
C13C C14C C15C C16C 0.0 . .
C14C C15C C16C N11C 0.0 . .
C12C N11C C16C C15C 0.0 . .
Zn2 N11C C16C C15C -175.5(4) . .
C26C N21C N22C C23C -179.3(7) . .
C25C N21C N22C C23C 0.0 . .
C26C N21C N22C Zn2 -18.7(8) . .
C25C N21C N22C Zn2 160.5(5) . .
O71D Zn2 N22C N21C -70.4(5) . .
O71C Zn2 N22C N21C 1.2(5) . .
N22D Zn2 N22C N21C 95.8(5) . .
N11C Zn2 N22C N21C -168.3(5) . .
N11D Zn2 N22C N21C -163.3(12) . .
Ti2 Zn2 N22C N21C -35.1(5) 2 .
O71D Zn2 N22C C23C 89.5(3) . .
O71C Zn2 N22C C23C 161.2(3) . .
N22D Zn2 N22C C23C -104.3(3) . .
N11C Zn2 N22C C23C -8.3(3) . .
N11D Zn2 N22C C23C -3.3(15) . .
Ti2 Zn2 N22C C23C 124.9(3) 2 .
N11C C12C C23C C24C 169.7(4) . .
C13C C12C C23C C24C -8.7(9) . .
N11C C12C C23C N22C -5.2(7) . .
C13C C12C C23C N22C 176.4(4) . .
N21C N22C C23C C12C 176.1(6) . .
Zn2 N22C C23C C12C 10.2(6) . .
N21C N22C C23C C24C 0.0 . .
Zn2 N22C C23C C24C -165.9(4) . .
C12C C23C C24C C25C -175.3(8) . .
N22C C23C C24C C25C 0.0 . .
C23C C24C C25C N21C 0.0 . .
C26C N21C C25C C24C 179.2(7) . .
N22C N21C C25C C24C 0.0 . .
N22C N21C C26C C31C -89.8(8) . .
C25C N21C C26C C31C 91.1(8) . .
N21C C26C C31C C32C -22.6(9) . .
N21C C26C C31C C36C 159.2(5) . .
C36C C31C C32C C33C 0.0 . .
C26C C31C C32C C33C -178.1(6) . .
C31C C32C C33C C34C 0.0 . .
C31C C32C C33C N41C -178.3(6) . .
C32C C33C C34C C35C 0.0 . .
N41C C33C C34C C35C 178.3(6) . .
C33C C34C C35C C36C 0.0 . .
C34C C35C C36C C31C 0.0 . .
C32C C31C C36C C35C 0.0 . .
C26C C31C C36C C35C 178.2(6) . .
C34C C33C N41C C42C -39.8(10) . .
C32C C33C N41C C42C 138.5(7) . .
C33C N41C C42C O43C 1.3(14) . .
C33C N41C C42C C51C -179.4(6) . .
O43C C42C C51C C52C -173.9(7) . .
N41C C42C C51C C52C 6.8(10) . .
O43C C42C C51C C56C 1.6(11) . .
N41C C42C C51C C56C -177.7(6) . .
C56C C51C C52C O62C 176.6(7) . .
C42C C51C C52C O62C -8.0(8) . .
C56C C51C C52C C53C 0.0 . .
C42C C51C C52C C53C 175.4(7) . .
O62C C52C C53C O63C 6.3(6) . .
C51C C52C C53C O63C -176.7(6) . .
O62C C52C C53C C54C -177.0(6) . .
C51C C52C C53C C54C 0.0 . .
O63C C53C C54C C55C 176.4(6) . .
C52C C53C C54C C55C 0.0 . .
C53C C54C C55C C56C 0.0 . .
C54C C55C C56C C51C 0.0 . .
C52C C51C C56C C55C 0.0 . .
C42C C51C C56C C55C -175.6(6) . .
C51C C52C O62C Ti1 -178.3(3) . .
C53C C52C O62C Ti1 -1.5(6) . .
O71A Ti1 O62C C52C 85.4(5) . .
O63D Ti1 O62C C52C -82.9(11) . .
O71B Ti1 O62C C52C 163.8(5) . .
O63C Ti1 O62C C52C -2.3(5) . .
O62D Ti1 O62C C52C -101.3(5) . .
Zn1 Ti1 O62C C52C 127.2(5) . .
C52C C53C O63C Ti1 -8.3(6) . .
C54C C53C O63C Ti1 175.1(3) . .
O71A Ti1 O63C C53C -101.6(5) . .
O63D Ti1 O63C C53C 169.8(5) . .
O71B Ti1 O63C C53C -34.3(9) . .
O62C Ti1 O63C C53C 5.7(5) . .
O62D Ti1 O63C C53C 90.4(5) . .
Zn1 Ti1 O63C C53C -88.9(5) . .
O71D Zn2 O71C C72C -171.2(7) . .
N22D Zn2 O71C C72C -4.2(7) . .
N11C Zn2 O71C C72C 170.1(10) . .
N11D Zn2 O71C C72C -80.2(7) . .
N22C Zn2 O71C C72C 102.2(6) . .
Ti2 Zn2 O71C C72C -166.9(8) 2 .
O71D Zn2 O71C Ti2 -4.3(2) . 2
N22D Zn2 O71C Ti2 162.7(2) . 2
N11C Zn2 O71C Ti2 -22.9(12) . 2
N11D Zn2 O71C Ti2 86.7(3) . 2
N22C Zn2 O71C Ti2 -90.9(3) . 2
O71D Zn2 N11D C12D 150.5(3) . .
O71C Zn2 N11D C12D 78.5(3) . .
N22D Zn2 N11D C12D -13.5(3) . .
N11C Zn2 N11D C12D -111.9(3) . .
N22C Zn2 N11D C12D -116.8(13) . .
Ti2 Zn2 N11D C12D 114.3(3) 2 .
O71D Zn2 N11D C16D -18.0(3) . .
O71C Zn2 N11D C16D -90.0(3) . .
N22D Zn2 N11D C16D 178.1(4) . .
N11C Zn2 N11D C16D 79.7(3) . .
N22C Zn2 N11D C16D 74.8(14) . .
Ti2 Zn2 N11D C16D -54.1(3) 2 .
C16D N11D C12D C13D 0.0 . .
Zn2 N11D C12D C13D -169.0(4) . .
C16D N11D C12D C23D -174.7(6) . .
Zn2 N11D C12D C23D 16.3(5) . .
N11D C12D C13D C14D 0.0 . .
C23D C12D C13D C14D 174.3(6) . .
C12D C13D C14D C15D 0.0 . .
C13D C14D C15D C16D 0.0 . .
C14D C15D C16D N11D 0.0 . .
C12D N11D C16D C15D 0.0 . .
Zn2 N11D C16D C15D 167.9(4) . .
C26D N21D N22D C23D -168.2(7) . .
C25D N21D N22D C23D 0.0 . .
C26D N21D N22D Zn2 15.8(8) . .
C25D N21D N22D Zn2 -175.9(6) . .
O71D Zn2 N22D C23D -42.5(8) . .
O71C Zn2 N22D C23D -79.6(3) . .
N11C Zn2 N22D C23D 101.5(3) . .
N11D Zn2 N22D C23D 8.8(3) . .
N22C Zn2 N22D C23D 179.8(3) . .
Ti2 Zn2 N22D C23D -67.3(4) 2 .
O71D Zn2 N22D N21D 133.3(6) . .
O71C Zn2 N22D N21D 96.1(5) . .
N11C Zn2 N22D N21D -82.8(5) . .
N11D Zn2 N22D N21D -175.4(5) . .
N22C Zn2 N22D N21D -4.5(6) . .
Ti2 Zn2 N22D N21D 108.5(5) 2 .
C13D C12D C23D N22D 176.9(4) . .
N11D C12D C23D N22D -8.6(6) . .
C13D C12D C23D C24D -3.6(9) . .
N11D C12D C23D C24D 170.9(5) . .
N21D N22D C23D C12D 179.6(6) . .
Zn2 N22D C23D C12D -3.4(6) . .
N21D N22D C23D C24D 0.0 . .
Zn2 N22D C23D C24D 177.0(4) . .
C12D C23D C24D C25D -179.5(8) . .
N22D C23D C24D C25D 0.0 . .
C26D N21D C25D C24D 166.9(8) . .
N22D N21D C25D C24D 0.0 . .
C23D C24D C25D N21D 0.0 . .
C25D N21D C26D C31D -96.4(8) . .
N22D N21D C26D C31D 69.0(8) . .
N21D C26D C31D C32D -161.9(5) . .
N21D C26D C31D C36D 17.2(9) . .
C36D C31D C32D C33D 0.0 . .
C26D C31D C32D C33D 179.2(7) . .
C31D C32D C33D C34D 0.0 . .
C31D C32D C33D N41D 177.5(7) . .
C32D C33D C34D C35D 0.0 . .
N41D C33D C34D C35D -177.4(7) . .
C33D C34D C35D C36D 0.0 . .
C34D C35D C36D C31D 0.0 . .
C32D C31D C36D C35D 0.0 . .
C26D C31D C36D C35D -179.1(7) . .
C34D C33D N41D C42D -23.8(13) . .
C32D C33D N41D C42D 158.7(9) . .
C33D N41D C42D O43D -7.1(17) . .
C33D N41D C42D C51D 174.2(8) . .
O43D C42D C51D C52D -179.6(9) . .
N41D C42D C51D C52D -0.9(12) . .
O43D C42D C51D C56D 2.4(13) . .
N41D C42D C51D C56D -178.9(7) . .
C56D C51D C52D O62D -177.7(7) . .
C42D C51D C52D O62D 4.4(9) . .
C56D C51D C52D C53D 0.0 . .
C42D C51D C52D C53D -177.9(8) . .
O62D C52D C53D O63D -4.4(7) . .
C51D C52D C53D O63D 177.6(7) . .
O62D C52D C53D C54D 178.0(7) . .
C51D C52D C53D C54D 0.0 . .
O63D C53D C54D C55D -177.4(8) . .
C52D C53D C54D C55D 0.0 . .
C53D C54D C55D C56D 0.0 . .
C54D C55D C56D C51D 0.0 . .
C52D C51D C56D C55D 0.0 . .
C42D C51D C56D C55D 178.0(8) . .
C53D C52D O62D Ti1 1.6(7) . .
C51D C52D O62D Ti1 179.5(4) . .
O71A Ti1 O62D C52D -29.5(13) . .
O63D Ti1 O62D C52D 0.9(5) . .
O71B Ti1 O62D C52D -100.1(5) . .
O63C Ti1 O62D C52D 97.8(5) . .
O62C Ti1 O62D C52D 175.8(5) . .
Zn1 Ti1 O62D C52D -82.9(6) . .
C52D C53D O63D Ti1 5.4(7) . .
C54D C53D O63D Ti1 -177.2(4) . .
O71A Ti1 O63D C53D 169.0(6) . .
O71B Ti1 O63D C53D 88.9(6) . .
O63C Ti1 O63D C53D -100.1(6) . .
O62C Ti1 O63D C53D -22.2(14) . .
O62D Ti1 O63D C53D -3.4(6) . .
Zn1 Ti1 O63D C53D 128.3(6) . .
O71C Zn2 O71D C72D -162.5(7) . .
N22D Zn2 O71D C72D 158.1(7) . .
N11C Zn2 O71D C72D 14.0(7) . .
N11D Zn2 O71D C72D 108.8(7) . .
N22C Zn2 O71D C72D -62.2(7) . .
Ti2 Zn2 O71D C72D -166.7(8) 2 .
O71C Zn2 O71D Ti2 4.2(2) . 2
N22D Zn2 O71D Ti2 -35.2(8) . 2
N11C Zn2 O71D Ti2 -179.3(3) . 2
N11D Zn2 O71D Ti2 -84.5(3) . 2
N22C Zn2 O71D Ti2 104.5(3) . 2
C11S N13S C14S O15S -170.0(18) . .
C12S N13S C14S O15S -3(3) . .
C21S N23S C24S O25S -9(3) . .
C22S N23S C24S O25S 175.1(15) . .
