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

data_added_by_encifer
#=============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name        'Jian-Fang Ma'
_publ_contact_author_address     
;
Department of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       majf247@yahoo.com
_publ_contact_author_fax         +86-431-85098620
_publ_contact_author_phone       +86-431-85098620
_publ_requested_journal          CrystEngComm

#=============================================================================

data_Compound-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C71 H50 N9 O15 Zn4'
_chemical_formula_sum            'C71 H50 N9 O15 Zn4'
_chemical_formula_weight         1530.68

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   26.713(3)
_cell_length_b                   10.1860(6)
_cell_length_c                   26.764(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.765(12)
_cell_angle_gamma                90.00
_cell_volume                     6612.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3597
_cell_measurement_theta_min      2.6910
_cell_measurement_theta_max      29.3017

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3116
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9632
_exptl_absorpt_correction_T_max  0.9718
_exptl_absorpt_process_details   
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  multi-scan
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24995
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_sigmaI/netI    0.1545
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         25.03
_reflns_number_total             11612
_reflns_number_gt                6344
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

For C46 and C47, some anisotropic displacement ellipsoids 
were rather elongated which led us to use the ISOR restraints.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0473P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11612
_refine_ls_number_parameters     892
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.996
_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 0.17446(3) -0.06977(8) 0.61666(3) 0.0309(2) Uani 1 1 d . . .
Zn2 Zn 0.29979(4) -0.03396(8) 0.67957(4) 0.0413(3) Uani 1 1 d . . .
Zn3 Zn 0.20651(3) 0.11668(8) 0.71472(3) 0.0323(2) Uani 1 1 d . . .
Zn4 Zn 0.24511(3) -0.18549(8) 0.74090(4) 0.0354(2) Uani 1 1 d . . .
C1 C 0.1682(3) -0.4348(7) 0.5581(3) 0.0306(17) Uani 1 1 d . . .
C2 C 0.1787(3) -0.5483(6) 0.5892(3) 0.0309(17) Uani 1 1 d . . .
H2 H 0.1929 -0.5426 0.6273 0.037 Uiso 1 1 calc R . .
C3 C 0.1685(3) -0.6691(6) 0.5645(3) 0.0270(16) Uani 1 1 d . . .
C4 C 0.1478(3) -0.6777(7) 0.5081(3) 0.0342(18) Uani 1 1 d . . .
H4 H 0.1410 -0.7597 0.4912 0.041 Uiso 1 1 calc R . .
C5 C 0.1371(3) -0.5660(7) 0.4764(3) 0.0361(19) Uani 1 1 d . . .
C6 C 0.1472(3) -0.4438(7) 0.5023(3) 0.0397(19) Uani 1 1 d . . .
H6 H 0.1395 -0.3676 0.4812 0.048 Uiso 1 1 calc R . .
C7 C 0.1768(3) -0.3043(7) 0.5868(3) 0.0357(19) Uani 1 1 d . . .
C8 C 0.1786(3) -0.7901(7) 0.5998(3) 0.0319(17) Uani 1 1 d . . .
C9 C 0.1026(3) -0.6806(7) 0.3912(3) 0.0398(19) Uani 1 1 d . . .
H9A H 0.0773 -0.7293 0.4017 0.048 Uiso 1 1 calc R . .
H9B H 0.1352 -0.7341 0.3996 0.048 Uiso 1 1 calc R . .
C10 C 0.0759(3) -0.6515(7) 0.3312(3) 0.0321(17) Uani 1 1 d . . .
C11 C 0.0429(3) -0.7440(7) 0.2954(3) 0.0327(18) Uani 1 1 d . . .
H11 H 0.0364 -0.8235 0.3086 0.039 Uiso 1 1 calc R . .
C12 C 0.0195(3) -0.7190(7) 0.2395(3) 0.0300(17) Uani 1 1 d . . .
H12 H -0.0030 -0.7824 0.2156 0.036 Uiso 1 1 calc R . .
C13 C 0.0285(3) -0.6031(6) 0.2183(3) 0.0254(16) Uani 1 1 d . . .
C14 C 0.0610(3) -0.5107(7) 0.2558(3) 0.0313(17) Uani 1 1 d . . .
H14 H 0.0672 -0.4304 0.2429 0.038 Uiso 1 1 calc R . .
C15 C 0.0841(3) -0.5334(7) 0.3108(3) 0.0347(18) Uani 1 1 d . . .
H15 H 0.1055 -0.4689 0.3349 0.042 Uiso 1 1 calc R . .
C16 C 0.0009(3) -0.5759(6) 0.1585(3) 0.0278(16) Uani 1 1 d . . .
C17 C -0.0550(3) -0.5944(8) 0.1328(3) 0.044(2) Uani 1 1 d . . .
H17 H -0.0736 -0.6256 0.1531 0.052 Uiso 1 1 calc R . .
C18 C -0.0845(3) -0.5679(9) 0.0775(4) 0.056(2) Uani 1 1 d . . .
H18 H -0.1223 -0.5829 0.0605 0.067 Uiso 1 1 calc R . .
C19 C -0.0572(3) -0.5189(9) 0.0480(3) 0.053(2) Uani 1 1 d . . .
H19 H -0.0766 -0.4999 0.0108 0.064 Uiso 1 1 calc R . .
C20 C -0.0020(3) -0.4981(7) 0.0730(3) 0.041(2) Uani 1 1 d . . .
H20 H 0.0157 -0.4636 0.0525 0.049 Uiso 1 1 calc R . .
C21 C 0.0285(3) -0.5264(6) 0.1277(3) 0.0276(16) Uani 1 1 d . . .
C22 C 0.0903(3) -0.5111(7) 0.1497(3) 0.0292(17) Uani 1 1 d . . .
C23 C 0.3577(3) 0.5758(7) 0.7107(3) 0.0359(19) Uani 1 1 d . . .
C24 C 0.3383(3) 0.4566(7) 0.7190(3) 0.0381(19) Uani 1 1 d . . .
H24 H 0.3110 0.4544 0.7320 0.046 Uiso 1 1 calc R . .
C25 C 0.3582(3) 0.3411(7) 0.7086(3) 0.041(2) Uani 1 1 d . . .
C26 C 0.3997(3) 0.3454(7) 0.6899(4) 0.054(2) Uani 1 1 d . . .
H26 H 0.4137 0.2675 0.6827 0.065 Uiso 1 1 calc R . .
C27 C 0.4200(4) 0.4632(8) 0.6819(4) 0.063(3) Uani 1 1 d . . .
C28 C 0.3988(3) 0.5801(7) 0.6931(4) 0.053(2) Uani 1 1 d . . .
H28 H 0.4128 0.6606 0.6885 0.063 Uiso 1 1 calc R . .
C29 C 0.3318(3) 0.6981(7) 0.7198(3) 0.0348(18) Uani 1 1 d . . .
C30 C 0.3346(3) 0.2137(7) 0.7154(3) 0.0392(19) Uani 1 1 d . . .
C31 C 0.4871(4) 0.3621(9) 0.6573(5) 0.077(3) Uani 1 1 d . . .
H31A H 0.4607 0.3020 0.6315 0.093 Uiso 1 1 calc R . .
H31B H 0.5055 0.3179 0.6924 0.093 Uiso 1 1 calc R . .
C32 C 0.5287(3) 0.4052(8) 0.6360(4) 0.053(3) Uani 1 1 d . . .
C33 C 0.5239(3) 0.3629(8) 0.5865(4) 0.055(2) Uani 1 1 d . . .
H33 H 0.4939 0.3113 0.5650 0.066 Uiso 1 1 calc R . .
C34 C 0.5629(3) 0.3951(8) 0.5672(4) 0.046(2) Uani 1 1 d . . .
H34 H 0.5589 0.3657 0.5329 0.055 Uiso 1 1 calc R . .
C35 C 0.6076(3) 0.4707(7) 0.5990(3) 0.0328(18) Uani 1 1 d . . .
C36 C 0.6117(3) 0.5164(8) 0.6485(3) 0.045(2) Uani 1 1 d . . .
H36 H 0.6408 0.5715 0.6693 0.054 Uiso 1 1 calc R . .
C37 C 0.5735(4) 0.4824(8) 0.6681(4) 0.052(2) Uani 1 1 d . . .
H37 H 0.5777 0.5107 0.7026 0.062 Uiso 1 1 calc R . .
C38 C 0.6492(3) 0.5086(7) 0.5778(3) 0.0365(19) Uani 1 1 d . . .
C39 C 0.6309(3) 0.5497(8) 0.5238(3) 0.048(2) Uani 1 1 d . . .
H39 H 0.5933 0.5493 0.5016 0.057 Uiso 1 1 calc R . .
C40 C 0.6666(4) 0.5915(9) 0.5014(4) 0.063(3) Uani 1 1 d . . .
H40 H 0.6531 0.6175 0.4648 0.075 Uiso 1 1 calc R . .
C41 C 0.7223(4) 0.5938(10) 0.5342(4) 0.069(3) Uani 1 1 d . . .
H41 H 0.7466 0.6222 0.5197 0.083 Uiso 1 1 calc R . .
C42 C 0.7420(3) 0.5546(8) 0.5878(4) 0.054(2) Uani 1 1 d . . .
H42 H 0.7797 0.5571 0.6100 0.064 Uiso 1 1 calc R . .
C43 C 0.7053(3) 0.5107(7) 0.6093(3) 0.0385(19) Uani 1 1 d . . .
C44 C 0.7314(3) 0.4617(7) 0.6673(3) 0.0365(19) Uani 1 1 d . . .
C45 C 0.0093(3) -0.4970(9) 0.5292(3) 0.054(2) Uani 1 1 d . . .
C46 C 0.0224(5) -0.6076(11) 0.5639(5) 0.098(4) Uani 1 1 d U . .
H46 H 0.0188 -0.6900 0.5477 0.118 Uiso 1 1 calc R . .
C47 C 0.0395(5) -0.6019(10) 0.6185(5) 0.086(3) Uani 1 1 d U . .
H47 H 0.0481 -0.6794 0.6387 0.104 Uiso 1 1 calc R . .
C48 C 0.0444(3) -0.4878(8) 0.6446(4) 0.048(2) Uani 1 1 d . . .
C49 C 0.0333(4) -0.3765(9) 0.6130(4) 0.077(3) Uani 1 1 d . . .
H49 H 0.0381 -0.2951 0.6302 0.093 Uiso 1 1 calc R . .
C50 C 0.0158(4) -0.3812(9) 0.5581(4) 0.073(3) Uani 1 1 d . . .
H50 H 0.0077 -0.3026 0.5386 0.088 Uiso 1 1 calc R . .
C51 C 0.0637(3) -0.4846(8) 0.7058(4) 0.052(2) Uani 1 1 d . . .
H51A H 0.0336 -0.4577 0.7148 0.062 Uiso 1 1 calc R . .
H51B H 0.0754 -0.5716 0.7208 0.062 Uiso 1 1 calc R . .
C52 C 0.1597(3) -0.2528(8) 0.7825(4) 0.049(2) Uani 1 1 d . . .
H52 H 0.1745 -0.1921 0.8109 0.058 Uiso 1 1 calc R . .
C53 C 0.1497(3) -0.3662(8) 0.7154(3) 0.043(2) Uani 1 1 d . . .
H53 H 0.1539 -0.4057 0.6861 0.051 Uiso 1 1 calc R . .
C54 C 0.1674(3) 0.2868(8) 0.7845(4) 0.049(2) Uani 1 1 d . . .
H54 H 0.1347 0.2398 0.7739 0.059 Uiso 1 1 calc R . .
C55 C 0.2433(3) 0.3527(8) 0.7887(3) 0.043(2) Uani 1 1 d . . .
H55 H 0.2750 0.3648 0.7828 0.052 Uiso 1 1 calc R . .
C56 C 0.2666(3) 0.5102(8) 0.8670(4) 0.059(3) Uani 1 1 d . . .
H56A H 0.2589 0.5060 0.8993 0.071 Uiso 1 1 calc R . .
H56B H 0.2582 0.5982 0.8519 0.071 Uiso 1 1 calc R . .
C57 C 0.3259(3) 0.4800(8) 0.8825(4) 0.051(2) Uani 1 1 d . . .
C58 C 0.3596(4) 0.5693(9) 0.8739(4) 0.068(3) Uani 1 1 d . . .
H58 H 0.3459 0.6513 0.8594 0.082 Uiso 1 1 calc R . .
C59 C 0.4146(4) 0.5381(9) 0.8869(4) 0.071(3) Uani 1 1 d . . .
H59 H 0.4370 0.5995 0.8804 0.085 Uiso 1 1 calc R . .
C60 C 0.4364(4) 0.4176(8) 0.9093(4) 0.054(2) Uani 1 1 d . . .
C61 C 0.4015(4) 0.3291(8) 0.9176(4) 0.057(2) Uani 1 1 d . . .
H61 H 0.4147 0.2469 0.9322 0.068 Uiso 1 1 calc R . .
C62 C 0.3476(4) 0.3606(8) 0.9047(4) 0.056(2) Uani 1 1 d . . .
H62 H 0.3252 0.2994 0.9111 0.067 Uiso 1 1 calc R . .
C63 C 0.4948(4) 0.3847(9) 0.9269(4) 0.062(3) Uani 1 1 d . . .
C64 C 0.5358(4) 0.4724(9) 0.9566(4) 0.065(3) Uani 1 1 d . . .
H64 H 0.5266 0.5564 0.9635 0.079 Uiso 1 1 calc R . .
C65 C 0.5907(4) 0.4358(11) 0.9764(4) 0.072(3) Uani 1 1 d . . .
H65 H 0.6178 0.4966 0.9961 0.086 Uiso 1 1 calc R . .
C66 C 0.6062(4) 0.3140(10) 0.9678(4) 0.053(2) Uani 1 1 d . . .
C67 C 0.5649(4) 0.2296(9) 0.9357(4) 0.063(3) Uani 1 1 d . . .
H67 H 0.5746 0.1480 0.9269 0.076 Uiso 1 1 calc R . .
C68 C 0.5107(4) 0.2604(9) 0.9165(4) 0.067(3) Uani 1 1 d . . .
H68 H 0.4841 0.1991 0.8965 0.080 Uiso 1 1 calc R . .
C69 C 0.6658(3) 0.2774(11) 0.9913(4) 0.073(3) Uani 1 1 d . . .
H69A H 0.6823 0.2940 1.0306 0.088 Uiso 1 1 calc R . .
H69B H 0.6693 0.1845 0.9856 0.088 Uiso 1 1 calc R . .
C70 C 0.7323(5) 0.5103(12) 0.9459(5) 0.094(4) Uani 1 1 d . . .
H70 H 0.7504 0.5897 0.9485 0.113 Uiso 1 1 calc R . .
C71 C 0.6916(4) 0.3376(10) 0.9163(4) 0.070(3) Uani 1 1 d . . .
H71 H 0.6746 0.2666 0.8938 0.084 Uiso 1 1 calc R . .
N1 N 0.2035(2) 0.2717(6) 0.7606(2) 0.0363(15) Uani 1 1 d . . .
N2 N 0.1838(3) 0.3738(7) 0.8234(3) 0.057(2) Uani 1 1 d . . .
N3 N 0.2328(3) 0.4146(6) 0.8262(3) 0.0421(17) Uani 1 1 d . . .
N4 N 0.7155(3) 0.4348(7) 0.9020(3) 0.0526(19) Uani 1 1 d . . .
N5 N 0.7209(4) 0.4625(11) 0.9863(4) 0.104(4) Uani 1 1 d . . .
N6 N 0.6949(3) 0.3533(9) 0.9653(3) 0.064(2) Uani 1 1 d . . .
N7 N 0.1825(2) -0.2774(6) 0.7472(3) 0.0363(15) Uani 1 1 d . . .
N8 N 0.1158(3) -0.3189(7) 0.7743(3) 0.059(2) Uani 1 1 d . . .
N9 N 0.1095(2) -0.3927(6) 0.7301(3) 0.0413(16) Uani 1 1 d . . .
O1 O 0.1955(2) -0.3005(5) 0.6373(2) 0.0535(16) Uani 1 1 d . . .
O2 O 0.1647(2) -0.2012(5) 0.5587(2) 0.0480(14) Uani 1 1 d . . .
O3 O 0.1963(2) -0.7709(5) 0.6492(2) 0.0510(15) Uani 1 1 d . . .
O4 O 0.1677(2) -0.8999(4) 0.57667(19) 0.0375(13) Uani 1 1 d . . .
O5 O 0.12162(18) -0.5845(5) 0.18677(19) 0.0336(12) Uani 1 1 d . . .
O6 O 0.10548(19) -0.4253(5) 0.1256(2) 0.0475(15) Uani 1 1 d . . .
O7 O 0.1173(2) -0.5619(5) 0.4210(2) 0.0524(16) Uani 1 1 d . . .
O8 O 0.3465(2) 0.1144(5) 0.6935(3) 0.0540(16) Uani 1 1 d . . .
O9 O 0.3050(2) 0.2077(5) 0.7401(2) 0.0484(15) Uani 1 1 d . . .
O10 O 0.29827(19) 0.6851(5) 0.7398(2) 0.0388(13) Uani 1 1 d . . .
O11 O 0.3449(2) 0.8042(5) 0.7047(2) 0.0435(14) Uani 1 1 d . . .
O12 O 0.7122(2) 0.3591(5) 0.6789(2) 0.0472(14) Uani 1 1 d . . .
O13 O 0.7718(2) 0.5207(6) 0.7014(2) 0.0545(16) Uani 1 1 d . . .
O14 O 0.4599(3) 0.4778(5) 0.6634(3) 0.090(3) Uani 1 1 d . . .
O15 O 0.23391(16) -0.0405(4) 0.69011(18) 0.0238(10) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O6 1.955(5) 4_556 ?
Zn1 O15 1.965(4) . ?
Zn1 O2 1.982(5) . ?
Zn1 O4 2.002(5) 1_565 ?
Zn1 O1 2.426(5) . ?
Zn1 C7 2.528(7) . ?
Zn1 Zn3 3.0570(12) . ?
Zn1 Zn2 3.0747(13) . ?
Zn2 O8 1.894(5) . ?
Zn2 O15 1.896(4) . ?
Zn2 O11 1.986(5) 1_545 ?
Zn2 N4 2.070(7) 2_646 ?
Zn2 Zn4 3.0361(12) . ?
Zn3 O15 1.984(4) . ?
Zn3 O3 2.014(5) 1_565 ?
Zn3 N1 2.022(6) . ?
Zn3 O5 2.095(5) 4_556 ?
Zn3 O13 2.290(6) 2_646 ?
Zn4 O15 1.943(4) . ?
Zn4 O10 1.946(5) 1_545 ?
Zn4 N7 1.985(6) . ?
Zn4 O12 2.016(5) 2_646 ?
C1 C6 1.361(10) . ?
C1 C2 1.383(10) . ?
C1 C7 1.504(10) . ?
C2 C3 1.368(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(9) . ?
C3 C8 1.507(9) . ?
C4 C5 1.375(9) . ?
C4 H4 0.9300 . ?
C5 O7 1.350(8) . ?
C5 C6 1.396(10) . ?
C6 H6 0.9300 . ?
C7 O1 1.228(9) . ?
C7 O2 1.254(9) . ?
C8 O3 1.218(8) . ?
C8 O4 1.253(8) . ?
C9 O7 1.411(8) . ?
C9 C10 1.488(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.370(9) . ?
C10 C15 1.375(9) . ?
C11 C12 1.382(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.374(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(9) . ?
C13 C16 1.480(9) . ?
C14 C15 1.356(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.371(9) . ?
C16 C21 1.410(9) . ?
C17 C18 1.381(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.355(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.509(9) . ?
C22 O5 1.244(8) . ?
C22 O6 1.252(8) . ?
C23 C28 1.365(10) . ?
C23 C24 1.375(9) . ?
C23 C29 1.494(9) . ?
C24 C25 1.367(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(10) . ?
C25 C30 1.488(10) . ?
C26 C27 1.370(10) . ?
C26 H26 0.9300 . ?
C27 O14 1.358(9) . ?
C27 C28 1.403(10) . ?
C28 H28 0.9300 . ?
C29 O10 1.228(8) . ?
C29 O11 1.255(8) . ?
C30 O9 1.228(8) . ?
C30 O8 1.273(9) . ?
C31 O14 1.430(9) . ?
C31 C32 1.511(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.347(12) . ?
C32 C37 1.389(12) . ?
C33 C34 1.381(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.376(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.365(10) . ?
C35 C38 1.496(10) . ?
C36 C37 1.372(10) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C43 1.378(10) . ?
C38 C39 1.380(10) . ?
C39 C40 1.388(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.374(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.366(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.401(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.496(10) . ?
C44 O13 1.239(8) . ?
C44 O12 1.259(8) . ?
C45 C50 1.381(12) . ?
C45 C46 1.406(14) . ?
C45 C45 1.431(17) 3_546 ?
C46 C47 1.338(14) . ?
C46 H46 0.9300 . ?
C47 C48 1.334(13) . ?
C47 H47 0.9300 . ?
C48 C49 1.370(12) . ?
C48 C51 1.498(11) . ?
C49 C50 1.345(13) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 N9 1.459(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 N8 1.288(9) . ?
C52 N7 1.346(9) . ?
C52 H52 0.9300 . ?
C53 N7 1.298(9) . ?
C53 N9 1.316(9) . ?
C53 H53 0.9300 . ?
C54 N2 1.297(10) . ?
C54 N1 1.372(9) . ?
C54 H54 0.9300 . ?
C55 N1 1.306(9) . ?
C55 N3 1.313(9) . ?
C55 H55 0.9300 . ?
C56 N3 1.461(9) . ?
C56 C57 1.491(11) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.364(12) . ?
C57 C62 1.371(11) . ?
C58 C59 1.398(12) . ?
C58 H58 0.9300 . ?
C59 C60 1.383(12) . ?
C59 H59 0.9300 . ?
C60 C61 1.381(11) . ?
C60 C63 1.466(12) . ?
C61 C62 1.368(11) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.379(12) . ?
C63 C68 1.400(12) . ?
C64 C65 1.387(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.358(12) . ?
C65 H65 0.9300 . ?
C66 C67 1.380(12) . ?
C66 C69 1.492(11) . ?
C67 C68 1.354(11) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 N6 1.464(11) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 N4 1.317(12) . ?
C70 N5 1.331(13) . ?
C70 H70 0.9300 . ?
C71 N6 1.287(11) . ?
C71 N4 1.318(11) . ?
C71 H71 0.9300 . ?
N2 N3 1.345(8) . ?
N4 Zn2 2.070(7) 2_656 ?
N5 N6 1.307(11) . ?
N8 N9 1.352(9) . ?
O3 Zn3 2.014(5) 1_545 ?
O4 Zn1 2.002(5) 1_545 ?
O5 Zn3 2.095(5) 4 ?
O6 Zn1 1.955(5) 4 ?
O10 Zn4 1.946(5) 1_565 ?
O11 Zn2 1.986(5) 1_565 ?
O12 Zn4 2.016(5) 2_656 ?
O13 Zn3 2.290(6) 2_656 ?

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 Zn1 O15 106.9(2) 4_556 . ?
O6 Zn1 O2 104.8(2) 4_556 . ?
O15 Zn1 O2 132.2(2) . . ?
O6 Zn1 O4 102.0(2) 4_556 1_565 ?
O15 Zn1 O4 104.95(18) . 1_565 ?
O2 Zn1 O4 102.3(2) . 1_565 ?
O6 Zn1 O1 95.0(2) 4_556 . ?
O15 Zn1 O1 84.62(18) . . ?
O2 Zn1 O1 57.7(2) . . ?
O4 Zn1 O1 156.81(19) 1_565 . ?
O6 Zn1 C7 99.4(2) 4_556 . ?
O15 Zn1 C7 110.0(2) . . ?
O2 Zn1 C7 29.2(2) . . ?
O4 Zn1 C7 131.0(2) 1_565 . ?
O1 Zn1 C7 28.6(2) . . ?
O6 Zn1 Zn3 81.41(15) 4_556 . ?
O15 Zn1 Zn3 39.51(12) . . ?
O2 Zn1 Zn3 171.64(17) . . ?
O4 Zn1 Zn3 81.50(13) 1_565 . ?
O1 Zn1 Zn3 116.86(13) . . ?
C7 Zn1 Zn3 145.4(2) . . ?
O6 Zn1 Zn2 143.31(17) 4_556 . ?
O15 Zn1 Zn2 36.45(12) . . ?
O2 Zn1 Zn2 105.37(16) . . ?
O4 Zn1 Zn2 91.37(14) 1_565 . ?
O1 Zn1 Zn2 83.99(14) . . ?
C7 Zn1 Zn2 96.88(17) . . ?
Zn3 Zn1 Zn2 66.86(3) . . ?
O8 Zn2 O15 125.1(2) . . ?
O8 Zn2 O11 109.9(2) . 1_545 ?
O15 Zn2 O11 112.94(19) . 1_545 ?
O8 Zn2 N4 98.8(3) . 2_646 ?
O15 Zn2 N4 111.5(2) . 2_646 ?
O11 Zn2 N4 93.0(2) 1_545 2_646 ?
O8 Zn2 Zn4 136.52(18) . . ?
O15 Zn2 Zn4 38.29(12) . . ?
O11 Zn2 Zn4 75.90(15) 1_545 . ?
N4 Zn2 Zn4 124.4(2) 2_646 . ?
O8 Zn2 Zn1 132.71(18) . . ?
O15 Zn2 Zn1 38.00(13) . . ?
O11 Zn2 Zn1 117.00(15) 1_545 . ?
N4 Zn2 Zn1 73.48(19) 2_646 . ?
Zn4 Zn2 Zn1 64.90(3) . . ?
O15 Zn3 O3 95.98(19) . 1_565 ?
O15 Zn3 N1 161.0(2) . . ?
O3 Zn3 N1 93.4(2) 1_565 . ?
O15 Zn3 O5 104.48(17) . 4_556 ?
O3 Zn3 O5 92.6(2) 1_565 4_556 ?
N1 Zn3 O5 91.5(2) . 4_556 ?
O15 Zn3 O13 90.25(18) . 2_646 ?
O3 Zn3 O13 169.3(2) 1_565 2_646 ?
N1 Zn3 O13 78.2(2) . 2_646 ?
O5 Zn3 O13 94.3(2) 4_556 2_646 ?
O15 Zn3 Zn1 39.04(12) . . ?
O3 Zn3 Zn1 73.66(14) 1_565 . ?
N1 Zn3 Zn1 159.75(17) . . ?
O5 Zn3 Zn1 74.01(12) 4_556 . ?
O13 Zn3 Zn1 116.21(15) 2_646 . ?
O15 Zn4 O10 113.81(19) . 1_545 ?
O15 Zn4 N7 122.0(2) . . ?
O10 Zn4 N7 109.1(2) 1_545 . ?
O15 Zn4 O12 115.2(2) . 2_646 ?
O10 Zn4 O12 94.4(2) 1_545 2_646 ?
N7 Zn4 O12 97.9(2) . 2_646 ?
O15 Zn4 Zn2 37.21(12) . . ?
O10 Zn4 Zn2 79.46(15) 1_545 . ?
N7 Zn4 Zn2 154.02(18) . . ?
O12 Zn4 Zn2 105.97(16) 2_646 . ?
C6 C1 C2 119.4(7) . . ?
C6 C1 C7 121.6(7) . . ?
C2 C1 C7 118.8(7) . . ?
C3 C2 C1 120.8(7) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.6(6) . . ?
C2 C3 C8 119.0(6) . . ?
C4 C3 C8 121.3(6) . . ?
C5 C4 C3 120.5(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
O7 C5 C4 126.0(7) . . ?
O7 C5 C6 115.0(6) . . ?
C4 C5 C6 119.0(7) . . ?
C1 C6 C5 120.7(7) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
O1 C7 O2 121.2(7) . . ?
O1 C7 C1 119.6(7) . . ?
O2 C7 C1 119.2(7) . . ?
O1 C7 Zn1 71.1(4) . . ?
O2 C7 Zn1 50.5(4) . . ?
C1 C7 Zn1 167.9(6) . . ?
O3 C8 O4 125.7(7) . . ?
O3 C8 C3 115.8(6) . . ?
O4 C8 C3 118.5(7) . . ?
O7 C9 C10 109.4(6) . . ?
O7 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
O7 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C15 119.0(7) . . ?
C11 C10 C9 119.7(6) . . ?
C15 C10 C9 121.3(6) . . ?
C10 C11 C12 119.9(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 121.7(6) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 116.7(6) . . ?
C12 C13 C16 120.8(6) . . ?
C14 C13 C16 122.3(6) . . ?
C15 C14 C13 122.2(6) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C10 120.3(6) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C17 C16 C21 118.9(7) . . ?
C17 C16 C13 117.5(6) . . ?
C21 C16 C13 123.6(6) . . ?
C16 C17 C18 121.6(8) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 119.0(8) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 120.2(8) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 122.0(8) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 118.4(6) . . ?
C20 C21 C22 117.2(7) . . ?
C16 C21 C22 124.3(6) . . ?
O5 C22 O6 125.2(6) . . ?
O5 C22 C21 120.6(6) . . ?
O6 C22 C21 114.1(6) . . ?
C28 C23 C24 119.8(7) . . ?
C28 C23 C29 121.7(7) . . ?
C24 C23 C29 118.5(6) . . ?
C25 C24 C23 121.4(7) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 118.9(7) . . ?
C24 C25 C30 120.3(7) . . ?
C26 C25 C30 120.8(7) . . ?
C27 C26 C25 120.5(7) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
O14 C27 C26 125.0(7) . . ?
O14 C27 C28 115.6(7) . . ?
C26 C27 C28 119.3(7) . . ?
C23 C28 C27 120.1(7) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
O10 C29 O11 126.0(7) . . ?
O10 C29 C23 117.0(6) . . ?
O11 C29 C23 117.0(7) . . ?
O9 C30 O8 123.4(7) . . ?
O9 C30 C25 120.7(7) . . ?
O8 C30 C25 115.9(7) . . ?
O14 C31 C32 107.0(7) . . ?
O14 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O14 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
C33 C32 C37 119.4(7) . . ?
C33 C32 C31 119.8(9) . . ?
C37 C32 C31 120.8(9) . . ?
C32 C33 C34 121.1(8) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 119.8(8) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 119.1(7) . . ?
C36 C35 C38 120.8(7) . . ?
C34 C35 C38 120.0(7) . . ?
C35 C36 C37 121.0(8) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C32 119.6(9) . . ?
C36 C37 H37 120.2 . . ?
C32 C37 H37 120.2 . . ?
C43 C38 C39 117.0(7) . . ?
C43 C38 C35 124.1(7) . . ?
C39 C38 C35 118.8(7) . . ?
C38 C39 C40 122.5(8) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C41 C40 C39 119.1(9) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C42 C41 C40 120.2(8) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 119.8(8) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C38 C43 C42 121.4(8) . . ?
C38 C43 C44 123.0(7) . . ?
C42 C43 C44 115.6(7) . . ?
O13 C44 O12 122.8(7) . . ?
O13 C44 C43 119.0(7) . . ?
O12 C44 C43 118.1(7) . . ?
C50 C45 C46 112.2(9) . . ?
C50 C45 C45 123.5(11) . 3_546 ?
C46 C45 C45 124.3(11) . 3_546 ?
C47 C46 C45 124.2(11) . . ?
C47 C46 H46 117.9 . . ?
C45 C46 H46 117.9 . . ?
C48 C47 C46 121.6(11) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C49 116.7(10) . . ?
C47 C48 C51 120.4(9) . . ?
C49 C48 C51 122.9(8) . . ?
C50 C49 C48 122.1(9) . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C49 C50 C45 123.1(9) . . ?
C49 C50 H50 118.4 . . ?
C45 C50 H50 118.4 . . ?
N9 C51 C48 110.0(7) . . ?
N9 C51 H51A 109.7 . . ?
C48 C51 H51A 109.7 . . ?
N9 C51 H51B 109.7 . . ?
C48 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
N8 C52 N7 115.4(7) . . ?
N8 C52 H52 122.3 . . ?
N7 C52 H52 122.3 . . ?
N7 C53 N9 111.0(7) . . ?
N7 C53 H53 124.5 . . ?
N9 C53 H53 124.5 . . ?
N2 C54 N1 112.6(7) . . ?
N2 C54 H54 123.7 . . ?
N1 C54 H54 123.7 . . ?
N1 C55 N3 111.1(7) . . ?
N1 C55 H55 124.5 . . ?
N3 C55 H55 124.5 . . ?
N3 C56 C57 108.8(7) . . ?
N3 C56 H56A 109.9 . . ?
C57 C56 H56A 109.9 . . ?
N3 C56 H56B 109.9 . . ?
C57 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C58 C57 C62 118.3(8) . . ?
C58 C57 C56 121.0(8) . . ?
C62 C57 C56 120.7(8) . . ?
C57 C58 C59 120.4(9) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C59 C58 121.1(9) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C61 C60 C59 117.3(8) . . ?
C61 C60 C63 119.9(8) . . ?
C59 C60 C63 122.7(9) . . ?
C62 C61 C60 121.0(8) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C57 121.8(9) . . ?
C61 C62 H62 119.1 . . ?
C57 C62 H62 119.1 . . ?
C64 C63 C68 117.8(9) . . ?
C64 C63 C60 121.2(9) . . ?
C68 C63 C60 120.9(8) . . ?
C63 C64 C65 120.3(9) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C66 C65 C64 122.1(9) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C65 C66 C67 117.0(9) . . ?
C65 C66 C69 120.3(9) . . ?
C67 C66 C69 122.8(9) . . ?
C68 C67 C66 122.8(9) . . ?
C68 C67 H67 118.6 . . ?
C66 C67 H67 118.6 . . ?
C67 C68 C63 120.0(9) . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?
N6 C69 C66 110.6(8) . . ?
N6 C69 H69A 109.5 . . ?
C66 C69 H69A 109.5 . . ?
N6 C69 H69B 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 108.1 . . ?
N4 C70 N5 113.8(10) . . ?
N4 C70 H70 123.1 . . ?
N5 C70 H70 123.1 . . ?
N6 C71 N4 111.6(9) . . ?
N6 C71 H71 124.2 . . ?
N4 C71 H71 124.2 . . ?
C55 N1 C54 102.9(6) . . ?
C55 N1 Zn3 127.8(5) . . ?
C54 N1 Zn3 125.8(5) . . ?
C54 N2 N3 104.4(6) . . ?
C55 N3 N2 109.0(6) . . ?
C55 N3 C56 128.9(7) . . ?
N2 N3 C56 122.0(7) . . ?
C70 N4 C71 101.8(8) . . ?
C70 N4 Zn2 134.0(8) . 2_656 ?
C71 N4 Zn2 121.0(6) . 2_656 ?
N6 N5 C70 102.9(9) . . ?
C71 N6 N5 109.9(8) . . ?
C71 N6 C69 126.7(9) . . ?
N5 N6 C69 122.5(9) . . ?
C53 N7 C52 102.2(6) . . ?
C53 N7 Zn4 129.4(5) . . ?
C52 N7 Zn4 128.1(5) . . ?
C52 N8 N9 102.2(6) . . ?
C53 N9 N8 109.2(6) . . ?
C53 N9 C51 129.4(7) . . ?
N8 N9 C51 121.3(6) . . ?
C7 O1 Zn1 80.3(4) . . ?
C7 O2 Zn1 100.3(5) . . ?
C8 O3 Zn3 134.7(5) . 1_545 ?
C8 O4 Zn1 123.9(5) . 1_545 ?
C22 O5 Zn3 130.1(4) . 4 ?
C22 O6 Zn1 124.8(4) . 4 ?
C5 O7 C9 118.8(5) . . ?
C30 O8 Zn2 117.0(5) . . ?
C29 O10 Zn4 127.1(5) . 1_565 ?
C29 O11 Zn2 127.7(5) . 1_565 ?
C44 O12 Zn4 110.0(5) . 2_656 ?
C44 O13 Zn3 135.4(5) . 2_656 ?
C27 O14 C31 117.7(6) . . ?
Zn2 O15 Zn4 104.50(19) . . ?
Zn2 O15 Zn1 105.5(2) . . ?
Zn4 O15 Zn1 114.1(2) . . ?
Zn2 O15 Zn3 121.0(2) . . ?
Zn4 O15 Zn3 110.6(2) . . ?
Zn1 O15 Zn3 101.44(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Zn1 Zn2 O8 -93.8(4) 4_556 . . . ?
O15 Zn1 Zn2 O8 -95.1(3) . . . . ?
O2 Zn1 Zn2 O8 121.7(3) . . . . ?
O4 Zn1 Zn2 O8 18.6(3) 1_565 . . . ?
O1 Zn1 Zn2 O8 175.9(3) . . . . ?
C7 Zn1 Zn2 O8 150.3(3) . . . . ?
Zn3 Zn1 Zn2 O8 -61.5(2) . . . . ?
O6 Zn1 Zn2 O15 1.3(3) 4_556 . . . ?
O2 Zn1 Zn2 O15 -143.2(3) . . . . ?
O4 Zn1 Zn2 O15 113.7(2) 1_565 . . . ?
O1 Zn1 Zn2 O15 -89.1(2) . . . . ?
C7 Zn1 Zn2 O15 -114.7(3) . . . . ?
Zn3 Zn1 Zn2 O15 33.5(2) . . . . ?
O6 Zn1 Zn2 O11 94.6(3) 4_556 . . 1_545 ?
O15 Zn1 Zn2 O11 93.4(3) . . . 1_545 ?
O2 Zn1 Zn2 O11 -49.8(2) . . . 1_545 ?
O4 Zn1 Zn2 O11 -152.9(2) 1_565 . . 1_545 ?
O1 Zn1 Zn2 O11 4.3(2) . . . 1_545 ?
C7 Zn1 Zn2 O11 -21.3(3) . . . 1_545 ?
Zn3 Zn1 Zn2 O11 126.90(18) . . . 1_545 ?
O6 Zn1 Zn2 N4 179.5(3) 4_556 . . 2_646 ?
O15 Zn1 Zn2 N4 178.2(3) . . . 2_646 ?
O2 Zn1 Zn2 N4 35.0(3) . . . 2_646 ?
O4 Zn1 Zn2 N4 -68.1(3) 1_565 . . 2_646 ?
O1 Zn1 Zn2 N4 89.1(2) . . . 2_646 ?
C7 Zn1 Zn2 N4 63.5(3) . . . 2_646 ?
Zn3 Zn1 Zn2 N4 -148.2(2) . . . 2_646 ?
O6 Zn1 Zn2 Zn4 37.4(3) 4_556 . . . ?
O15 Zn1 Zn2 Zn4 36.08(19) . . . . ?
O2 Zn1 Zn2 Zn4 -107.11(17) . . . . ?
O4 Zn1 Zn2 Zn4 149.78(14) 1_565 . . . ?
O1 Zn1 Zn2 Zn4 -52.99(13) . . . . ?
C7 Zn1 Zn2 Zn4 -78.59(18) . . . . ?
Zn3 Zn1 Zn2 Zn4 69.63(3) . . . . ?
O6 Zn1 Zn3 O15 130.1(3) 4_556 . . . ?
O2 Zn1 Zn3 O15 -8.9(11) . . . . ?
O4 Zn1 Zn3 O15 -126.2(2) 1_565 . . . ?
O1 Zn1 Zn3 O15 38.8(2) . . . . ?
C7 Zn1 Zn3 O15 36.0(3) . . . . ?
Zn2 Zn1 Zn3 O15 -31.07(19) . . . . ?
O6 Zn1 Zn3 O3 -107.6(2) 4_556 . . 1_565 ?
O15 Zn1 Zn3 O3 122.3(3) . . . 1_565 ?
O2 Zn1 Zn3 O3 113.4(11) . . . 1_565 ?
O4 Zn1 Zn3 O3 -4.0(2) 1_565 . . 1_565 ?
O1 Zn1 Zn3 O3 161.1(2) . . . 1_565 ?
C7 Zn1 Zn3 O3 158.2(3) . . . 1_565 ?
Zn2 Zn1 Zn3 O3 91.20(18) . . . 1_565 ?
O6 Zn1 Zn3 N1 -55.8(5) 4_556 . . . ?
O15 Zn1 Zn3 N1 174.1(6) . . . . ?
O2 Zn1 Zn3 N1 165.3(12) . . . . ?
O4 Zn1 Zn3 N1 47.9(5) 1_565 . . . ?
O1 Zn1 Zn3 N1 -147.1(5) . . . . ?
C7 Zn1 Zn3 N1 -149.9(6) . . . . ?
Zn2 Zn1 Zn3 N1 143.1(5) . . . . ?
O6 Zn1 Zn3 O5 -9.9(2) 4_556 . . 4_556 ?
O15 Zn1 Zn3 O5 -140.0(2) . . . 4_556 ?
O2 Zn1 Zn3 O5 -148.9(11) . . . 4_556 ?
O4 Zn1 Zn3 O5 93.7(2) 1_565 . . 4_556 ?
O1 Zn1 Zn3 O5 -101.2(2) . . . 4_556 ?
C7 Zn1 Zn3 O5 -104.1(3) . . . 4_556 ?
Zn2 Zn1 Zn3 O5 -171.10(14) . . . 4_556 ?
O6 Zn1 Zn3 O13 76.9(2) 4_556 . . 2_646 ?
O15 Zn1 Zn3 O13 -53.2(2) . . . 2_646 ?
O2 Zn1 Zn3 O13 -62.0(11) . . . 2_646 ?
O4 Zn1 Zn3 O13 -179.4(2) 1_565 . . 2_646 ?
O1 Zn1 Zn3 O13 -14.4(2) . . . 2_646 ?
C7 Zn1 Zn3 O13 -17.2(3) . . . 2_646 ?
Zn2 Zn1 Zn3 O13 -84.25(15) . . . 2_646 ?
O8 Zn2 Zn4 O15 90.7(3) . . . . ?
O11 Zn2 Zn4 O15 -165.2(3) 1_545 . . . ?
N4 Zn2 Zn4 O15 -81.3(3) 2_646 . . . ?
Zn1 Zn2 Zn4 O15 -35.8(2) . . . . ?
O8 Zn2 Zn4 O10 -111.8(3) . . . 1_545 ?
O15 Zn2 Zn4 O10 157.5(3) . . . 1_545 ?
O11 Zn2 Zn4 O10 -7.7(2) 1_545 . . 1_545 ?
N4 Zn2 Zn4 O10 76.2(3) 2_646 . . 1_545 ?
Zn1 Zn2 Zn4 O10 121.70(16) . . . 1_545 ?
O8 Zn2 Zn4 N7 135.9(5) . . . . ?
O15 Zn2 Zn4 N7 45.2(5) . . . . ?
O11 Zn2 Zn4 N7 -120.0(4) 1_545 . . . ?
N4 Zn2 Zn4 N7 -36.1(5) 2_646 . . . ?
Zn1 Zn2 Zn4 N7 9.4(4) . . . . ?
O8 Zn2 Zn4 O12 -20.2(3) . . . 2_646 ?
O15 Zn2 Zn4 O12 -110.9(3) . . . 2_646 ?
O11 Zn2 Zn4 O12 83.9(2) 1_545 . . 2_646 ?
N4 Zn2 Zn4 O12 167.8(3) 2_646 . . 2_646 ?
Zn1 Zn2 Zn4 O12 -146.68(16) . . . 2_646 ?
C6 C1 C2 C3 0.3(11) . . . . ?
C7 C1 C2 C3 176.2(6) . . . . ?
C1 C2 C3 C4 0.4(11) . . . . ?
C1 C2 C3 C8 -177.8(6) . . . . ?
C2 C3 C4 C5 -0.3(11) . . . . ?
C8 C3 C4 C5 177.8(7) . . . . ?
C3 C4 C5 O7 179.5(7) . . . . ?
C3 C4 C5 C6 -0.5(11) . . . . ?
C2 C1 C6 C5 -1.1(11) . . . . ?
C7 C1 C6 C5 -176.9(7) . . . . ?
O7 C5 C6 C1 -178.7(6) . . . . ?
C4 C5 C6 C1 1.2(12) . . . . ?
C6 C1 C7 O1 179.4(7) . . . . ?
C2 C1 C7 O1 3.6(11) . . . . ?
C6 C1 C7 O2 -0.6(11) . . . . ?
C2 C1 C7 O2 -176.4(7) . . . . ?
C6 C1 C7 Zn1 29(3) . . . . ?
C2 C1 C7 Zn1 -147(2) . . . . ?
O6 Zn1 C7 O1 -83.2(5) 4_556 . . . ?
O15 Zn1 C7 O1 28.7(5) . . . . ?
O2 Zn1 C7 O1 173.1(8) . . . . ?
O4 Zn1 C7 O1 161.7(4) 1_565 . . . ?
Zn3 Zn1 C7 O1 5.3(6) . . . . ?
Zn2 Zn1 C7 O1 63.8(4) . . . . ?
O6 Zn1 C7 O2 103.7(5) 4_556 . . . ?
O15 Zn1 C7 O2 -144.4(5) . . . . ?
O4 Zn1 C7 O2 -11.5(6) 1_565 . . . ?
O1 Zn1 C7 O2 -173.1(8) . . . . ?
Zn3 Zn1 C7 O2 -167.9(4) . . . . ?
Zn2 Zn1 C7 O2 -109.3(5) . . . . ?
O6 Zn1 C7 C1 70(2) 4_556 . . . ?
O15 Zn1 C7 C1 -178(2) . . . . ?
O2 Zn1 C7 C1 -33(2) . . . . ?
O4 Zn1 C7 C1 -45(3) 1_565 . . . ?
O1 Zn1 C7 C1 153(3) . . . . ?
Zn3 Zn1 C7 C1 159(2) . . . . ?
Zn2 Zn1 C7 C1 -143(2) . . . . ?
C2 C3 C8 O3 -0.9(10) . . . . ?
C4 C3 C8 O3 -179.0(7) . . . . ?
C2 C3 C8 O4 178.1(6) . . . . ?
C4 C3 C8 O4 -0.1(10) . . . . ?
O7 C9 C10 C11 -159.3(7) . . . . ?
O7 C9 C10 C15 21.2(10) . . . . ?
C15 C10 C11 C12 1.5(11) . . . . ?
C9 C10 C11 C12 -178.0(7) . . . . ?
C10 C11 C12 C13 0.4(10) . . . . ?
C11 C12 C13 C14 -1.8(10) . . . . ?
C11 C12 C13 C16 -177.2(6) . . . . ?
C12 C13 C14 C15 1.4(10) . . . . ?
C16 C13 C14 C15 176.8(6) . . . . ?
C13 C14 C15 C10 0.4(11) . . . . ?
C11 C10 C15 C14 -1.9(11) . . . . ?
C9 C10 C15 C14 177.6(7) . . . . ?
C12 C13 C16 C17 50.0(9) . . . . ?
C14 C13 C16 C17 -125.2(7) . . . . ?
C12 C13 C16 C21 -133.2(7) . . . . ?
C14 C13 C16 C21 51.7(10) . . . . ?
C21 C16 C17 C18 1.1(11) . . . . ?
C13 C16 C17 C18 178.1(7) . . . . ?
C16 C17 C18 C19 -1.5(13) . . . . ?
C17 C18 C19 C20 0.5(13) . . . . ?
C18 C19 C20 C21 1.0(13) . . . . ?
C19 C20 C21 C16 -1.4(11) . . . . ?
C19 C20 C21 C22 174.5(7) . . . . ?
C17 C16 C21 C20 0.4(10) . . . . ?
C13 C16 C21 C20 -176.4(6) . . . . ?
C17 C16 C21 C22 -175.2(6) . . . . ?
C13 C16 C21 C22 8.0(10) . . . . ?
C20 C21 C22 O5 -147.1(7) . . . . ?
C16 C21 C22 O5 28.5(10) . . . . ?
C20 C21 C22 O6 29.4(9) . . . . ?
C16 C21 C22 O6 -155.0(7) . . . . ?
C28 C23 C24 C25 -1.7(12) . . . . ?
C29 C23 C24 C25 176.5(7) . . . . ?
C23 C24 C25 C26 0.9(12) . . . . ?
C23 C24 C25 C30 -177.1(7) . . . . ?
C24 C25 C26 C27 -0.2(14) . . . . ?
C30 C25 C26 C27 177.7(9) . . . . ?
C25 C26 C27 O14 -179.4(10) . . . . ?
C25 C26 C27 C28 0.3(15) . . . . ?
C24 C23 C28 C27 1.9(13) . . . . ?
C29 C23 C28 C27 -176.3(8) . . . . ?
O14 C27 C28 C23 178.5(9) . . . . ?
C26 C27 C28 C23 -1.2(15) . . . . ?
C28 C23 C29 O10 -174.4(8) . . . . ?
C24 C23 C29 O10 7.4(11) . . . . ?
C28 C23 C29 O11 7.9(12) . . . . ?
C24 C23 C29 O11 -170.3(7) . . . . ?
C24 C25 C30 O9 -14.2(12) . . . . ?
C26 C25 C30 O9 167.9(8) . . . . ?
C24 C25 C30 O8 164.9(8) . . . . ?
C26 C25 C30 O8 -13.0(12) . . . . ?
O14 C31 C32 C33 -117.8(9) . . . . ?
O14 C31 C32 C37 65.7(11) . . . . ?
C37 C32 C33 C34 0.0(13) . . . . ?
C31 C32 C33 C34 -176.6(8) . . . . ?
C32 C33 C34 C35 0.4(12) . . . . ?
C33 C34 C35 C36 -2.2(11) . . . . ?
C33 C34 C35 C38 -178.4(7) . . . . ?
C34 C35 C36 C37 3.5(12) . . . . ?
C38 C35 C36 C37 179.7(7) . . . . ?
C35 C36 C37 C32 -3.0(12) . . . . ?
C33 C32 C37 C36 1.2(12) . . . . ?
C31 C32 C37 C36 177.8(8) . . . . ?
C36 C35 C38 C43 44.1(11) . . . . ?
C34 C35 C38 C43 -139.7(8) . . . . ?
C36 C35 C38 C39 -133.1(8) . . . . ?
C34 C35 C38 C39 43.1(10) . . . . ?
C43 C38 C39 C40 0.0(12) . . . . ?
C35 C38 C39 C40 177.4(8) . . . . ?
C38 C39 C40 C41 -0.8(14) . . . . ?
C39 C40 C41 C42 0.4(15) . . . . ?
C40 C41 C42 C43 0.7(14) . . . . ?
C39 C38 C43 C42 1.1(11) . . . . ?
C35 C38 C43 C42 -176.2(7) . . . . ?
C39 C38 C43 C44 -176.3(7) . . . . ?
C35 C38 C43 C44 6.4(11) . . . . ?
C41 C42 C43 C38 -1.5(13) . . . . ?
C41 C42 C43 C44 176.1(8) . . . . ?
C38 C43 C44 O13 -142.7(7) . . . . ?
C42 C43 C44 O13 39.7(10) . . . . ?
C38 C43 C44 O12 39.7(11) . . . . ?
C42 C43 C44 O12 -137.9(8) . . . . ?
C50 C45 C46 C47 -0.5(16) . . . . ?
C45 C45 C46 C47 -179.6(11) 3_546 . . . ?
C45 C46 C47 C48 1.5(19) . . . . ?
C46 C47 C48 C49 -2.7(16) . . . . ?
C46 C47 C48 C51 -179.9(10) . . . . ?
C47 C48 C49 C50 3.1(16) . . . . ?
C51 C48 C49 C50 -179.8(9) . . . . ?
C48 C49 C50 C45 -2.2(17) . . . . ?
C46 C45 C50 C49 0.8(15) . . . . ?
C45 C45 C50 C49 179.9(11) 3_546 . . . ?
C47 C48 C51 N9 128.0(9) . . . . ?
C49 C48 C51 N9 -49.0(11) . . . . ?
N3 C56 C57 C58 119.4(9) . . . . ?
N3 C56 C57 C62 -59.3(11) . . . . ?
C62 C57 C58 C59 0.9(14) . . . . ?
C56 C57 C58 C59 -177.9(8) . . . . ?
C57 C58 C59 C60 -1.0(15) . . . . ?
C58 C59 C60 C61 0.8(14) . . . . ?
C58 C59 C60 C63 -175.7(9) . . . . ?
C59 C60 C61 C62 -0.7(14) . . . . ?
C63 C60 C61 C62 175.9(8) . . . . ?
C60 C61 C62 C57 0.7(14) . . . . ?
C58 C57 C62 C61 -0.8(13) . . . . ?
C56 C57 C62 C61 178.0(8) . . . . ?
C61 C60 C63 C64 -132.3(10) . . . . ?
C59 C60 C63 C64 44.2(14) . . . . ?
C61 C60 C63 C68 44.3(13) . . . . ?
C59 C60 C63 C68 -139.2(10) . . . . ?
C68 C63 C64 C65 -1.5(15) . . . . ?
C60 C63 C64 C65 175.2(9) . . . . ?
C63 C64 C65 C66 -0.5(15) . . . . ?
C64 C65 C66 C67 3.5(14) . . . . ?
C64 C65 C66 C69 -178.0(9) . . . . ?
C65 C66 C67 C68 -4.8(14) . . . . ?
C69 C66 C67 C68 176.7(9) . . . . ?
C66 C67 C68 C63 3.0(15) . . . . ?
C64 C63 C68 C67 0.3(15) . . . . ?
C60 C63 C68 C67 -176.5(9) . . . . ?
C65 C66 C69 N6 -66.8(12) . . . . ?
C67 C66 C69 N6 111.6(10) . . . . ?
N3 C55 N1 C54 -1.0(9) . . . . ?
N3 C55 N1 Zn3 -160.4(5) . . . . ?
N2 C54 N1 C55 1.6(10) . . . . ?
N2 C54 N1 Zn3 161.7(6) . . . . ?
O15 Zn3 N1 C55 37.7(11) . . . . ?
O3 Zn3 N1 C55 -81.8(7) 1_565 . . . ?
O5 Zn3 N1 C55 -174.5(7) 4_556 . . . ?
O13 Zn3 N1 C55 91.4(7) 2_646 . . . ?
Zn1 Zn3 N1 C55 -130.9(6) . . . . ?
O15 Zn3 N1 C54 -117.4(8) . . . . ?
O3 Zn3 N1 C54 123.1(7) 1_565 . . . ?
O5 Zn3 N1 C54 30.4(7) 4_556 . . . ?
O13 Zn3 N1 C54 -63.7(7) 2_646 . . . ?
Zn1 Zn3 N1 C54 74.0(9) . . . . ?
N1 C54 N2 N3 -1.6(10) . . . . ?
N1 C55 N3 N2 0.1(10) . . . . ?
N1 C55 N3 C56 178.3(8) . . . . ?
C54 N2 N3 C55 0.9(10) . . . . ?
C54 N2 N3 C56 -177.5(8) . . . . ?
C57 C56 N3 C55 -30.7(12) . . . . ?
C57 C56 N3 N2 147.4(8) . . . . ?
N5 C70 N4 C71 1.4(14) . . . . ?
N5 C70 N4 Zn2 160.5(8) . . . 2_656 ?
N6 C71 N4 C70 -1.1(12) . . . . ?
N6 C71 N4 Zn2 -163.7(6) . . . 2_656 ?
N4 C70 N5 N6 -1.2(15) . . . . ?
N4 C71 N6 N5 0.5(12) . . . . ?
N4 C71 N6 C69 169.4(8) . . . . ?
C70 N5 N6 C71 0.4(13) . . . . ?
C70 N5 N6 C69 -169.1(9) . . . . ?
C66 C69 N6 C71 -73.3(13) . . . . ?
C66 C69 N6 N5 94.3(11) . . . . ?
N9 C53 N7 C52 0.5(9) . . . . ?
N9 C53 N7 Zn4 -173.2(5) . . . . ?
N8 C52 N7 C53 -0.3(10) . . . . ?
N8 C52 N7 Zn4 173.5(6) . . . . ?
O15 Zn4 N7 C53 78.6(7) . . . . ?
O10 Zn4 N7 C53 -57.4(7) 1_545 . . . ?
O12 Zn4 N7 C53 -154.9(7) 2_646 . . . ?
Zn2 Zn4 N7 C53 48.2(9) . . . . ?
O15 Zn4 N7 C52 -93.5(7) . . . . ?
O10 Zn4 N7 C52 130.4(7) 1_545 . . . ?
O12 Zn4 N7 C52 32.9(7) 2_646 . . . ?
Zn2 Zn4 N7 C52 -123.9(6) . . . . ?
N7 C52 N8 N9 0.0(10) . . . . ?
N7 C53 N9 N8 -0.5(9) . . . . ?
N7 C53 N9 C51 179.5(7) . . . . ?
C52 N8 N9 C53 0.3(9) . . . . ?
C52 N8 N9 C51 -179.8(7) . . . . ?
C48 C51 N9 C53 -35.7(11) . . . . ?
C48 C51 N9 N8 144.3(7) . . . . ?
O2 C7 O1 Zn1 6.2(7) . . . . ?
C1 C7 O1 Zn1 -173.8(6) . . . . ?
O6 Zn1 O1 C7 100.5(5) 4_556 . . . ?
O15 Zn1 O1 C7 -153.0(5) . . . . ?
O2 Zn1 O1 C7 -3.9(4) . . . . ?
O4 Zn1 O1 C7 -37.0(7) 1_565 . . . ?
Zn3 Zn1 O1 C7 -176.6(4) . . . . ?
Zn2 Zn1 O1 C7 -116.4(4) . . . . ?
O1 C7 O2 Zn1 -7.6(8) . . . . ?
C1 C7 O2 Zn1 172.4(5) . . . . ?
O6 Zn1 O2 C7 -82.7(5) 4_556 . . . ?
O15 Zn1 O2 C7 47.6(6) . . . . ?
O4 Zn1 O2 C7 171.2(5) 1_565 . . . ?
O1 Zn1 O2 C7 3.9(4) . . . . ?
Zn3 Zn1 O2 C7 55.2(13) . . . . ?
Zn2 Zn1 O2 C7 76.3(5) . . . . ?
O4 C8 O3 Zn3 -10.2(12) . . . 1_545 ?
C3 C8 O3 Zn3 168.6(5) . . . 1_545 ?
O3 C8 O4 Zn1 2.5(11) . . . 1_545 ?
C3 C8 O4 Zn1 -176.4(4) . . . 1_545 ?
O6 C22 O5 Zn3 -10.3(11) . . . 4 ?
C21 C22 O5 Zn3 165.7(4) . . . 4 ?
O5 C22 O6 Zn1 26.4(11) . . . 4 ?
C21 C22 O6 Zn1 -149.9(5) . . . 4 ?
C4 C5 O7 C9 4.2(12) . . . . ?
C6 C5 O7 C9 -175.9(7) . . . . ?
C10 C9 O7 C5 173.5(6) . . . . ?
O9 C30 O8 Zn2 19.2(11) . . . . ?
C25 C30 O8 Zn2 -159.8(5) . . . . ?
O15 Zn2 O8 C30 5.4(7) . . . . ?
O11 Zn2 O8 C30 -134.0(6) 1_545 . . . ?
N4 Zn2 O8 C30 129.5(6) 2_646 . . . ?
Zn4 Zn2 O8 C30 -43.8(7) . . . . ?
Zn1 Zn2 O8 C30 54.0(7) . . . . ?
O11 C29 O10 Zn4 13.3(12) . . . 1_565 ?
C23 C29 O10 Zn4 -164.3(5) . . . 1_565 ?
O10 C29 O11 Zn2 -26.5(12) . . . 1_565 ?
C23 C29 O11 Zn2 151.0(5) . . . 1_565 ?
O13 C44 O12 Zn4 2.1(9) . . . 2_656 ?
C43 C44 O12 Zn4 179.6(5) . . . 2_656 ?
O12 C44 O13 Zn3 -58.1(11) . . . 2_656 ?
C43 C44 O13 Zn3 124.4(7) . . . 2_656 ?
C26 C27 O14 C31 -7.2(16) . . . . ?
C28 C27 O14 C31 173.1(9) . . . . ?
C32 C31 O14 C27 179.6(9) . . . . ?
O8 Zn2 O15 Zn4 -122.8(3) . . . . ?
O11 Zn2 O15 Zn4 15.6(3) 1_545 . . . ?
N4 Zn2 O15 Zn4 118.8(3) 2_646 . . . ?
Zn1 Zn2 O15 Zn4 120.6(3) . . . . ?
O8 Zn2 O15 Zn1 116.6(3) . . . . ?
O11 Zn2 O15 Zn1 -105.0(2) 1_545 . . . ?
N4 Zn2 O15 Zn1 -1.8(3) 2_646 . . . ?
Zn4 Zn2 O15 Zn1 -120.6(3) . . . . ?
O8 Zn2 O15 Zn3 2.6(4) . . . . ?
O11 Zn2 O15 Zn3 141.0(2) 1_545 . . . ?
N4 Zn2 O15 Zn3 -115.9(3) 2_646 . . . ?
Zn4 Zn2 O15 Zn3 125.3(3) . . . . ?
Zn1 Zn2 O15 Zn3 -114.0(3) . . . . ?
O10 Zn4 O15 Zn2 -24.3(3) 1_545 . . . ?
N7 Zn4 O15 Zn2 -158.5(2) . . . . ?
O12 Zn4 O15 Zn2 83.2(2) 2_646 . . . ?
O10 Zn4 O15 Zn1 90.5(3) 1_545 . . . ?
N7 Zn4 O15 Zn1 -43.8(3) . . . . ?
O12 Zn4 O15 Zn1 -162.0(2) 2_646 . . . ?
Zn2 Zn4 O15 Zn1 114.8(3) . . . . ?
O10 Zn4 O15 Zn3 -156.0(2) 1_545 . . . ?
N7 Zn4 O15 Zn3 69.8(3) . . . . ?
O12 Zn4 O15 Zn3 -48.5(3) 2_646 . . . ?
Zn2 Zn4 O15 Zn3 -131.7(3) . . . . ?
O6 Zn1 O15 Zn2 -179.2(2) 4_556 . . . ?
O2 Zn1 O15 Zn2 51.3(3) . . . . ?
O4 Zn1 O15 Zn2 -71.4(2) 1_565 . . . ?
O1 Zn1 O15 Zn2 87.2(2) . . . . ?
C7 Zn1 O15 Zn2 73.8(2) . . . . ?
Zn3 Zn1 O15 Zn2 -127.0(3) . . . . ?
O6 Zn1 O15 Zn4 66.7(3) 4_556 . . . ?
O2 Zn1 O15 Zn4 -62.9(3) . . . . ?
O4 Zn1 O15 Zn4 174.5(2) 1_565 . . . ?
O1 Zn1 O15 Zn4 -27.0(2) . . . . ?
C7 Zn1 O15 Zn4 -40.3(3) . . . . ?
Zn3 Zn1 O15 Zn4 118.9(3) . . . . ?
Zn2 Zn1 O15 Zn4 -114.1(3) . . . . ?
O6 Zn1 O15 Zn3 -52.2(2) 4_556 . . . ?
O2 Zn1 O15 Zn3 178.3(2) . . . . ?
O4 Zn1 O15 Zn3 55.6(2) 1_565 . . . ?
O1 Zn1 O15 Zn3 -145.8(2) . . . . ?
C7 Zn1 O15 Zn3 -159.2(2) . . . . ?
Zn2 Zn1 O15 Zn3 127.0(3) . . . . ?
O3 Zn3 O15 Zn2 61.5(3) 1_565 . . . ?
N1 Zn3 O15 Zn2 -57.6(8) . . . . ?
O5 Zn3 O15 Zn2 155.8(2) 4_556 . . . ?
O13 Zn3 O15 Zn2 -109.8(3) 2_646 . . . ?
Zn1 Zn3 O15 Zn2 116.1(3) . . . . ?
O3 Zn3 O15 Zn4 -176.0(2) 1_565 . . . ?
N1 Zn3 O15 Zn4 64.9(7) . . . . ?
O5 Zn3 O15 Zn4 -81.7(2) 4_556 . . . ?
O13 Zn3 O15 Zn4 12.7(2) 2_646 . . . ?
Zn1 Zn3 O15 Zn4 -121.3(3) . . . . ?
O3 Zn3 O15 Zn1 -54.7(2) 1_565 . . . ?
N1 Zn3 O15 Zn1 -173.7(6) . . . . ?
O5 Zn3 O15 Zn1 39.6(2) 4_556 . . . ?
O13 Zn3 O15 Zn1 134.1(2) 2_646 . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.100
_database_code_depnum_ccdc_archive 'CCDC 981241'
data_added_by_encifer
#=============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name        'Jian-Fang Ma'
_publ_contact_author_address     
;
Department of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       majf247@yahoo.com
_publ_contact_author_fax         +86-431-85098620
_publ_contact_author_phone       +86-431-85098620
_publ_requested_journal          CrystEngComm

#=========================END

data_Compound-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H72 N6 O34 Zn8'
_chemical_formula_sum            'C96 H72 N6 O34 Zn8'
_chemical_formula_weight         2376.56

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.4910(5)
_cell_length_b                   14.4420(8)
_cell_length_c                   15.7380(9)
_cell_angle_alpha                97.903(4)
_cell_angle_beta                 107.597(5)
_cell_angle_gamma                95.036(4)
_cell_volume                     2230.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5375
_cell_measurement_theta_min      2.8692
_cell_measurement_theta_max      29.2176

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1202
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5206
_exptl_absorpt_correction_T_max  0.6542
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13682
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7848
_reflns_number_gt                6558
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

The distances of O1W---H1a and O1W---H1b were restrained to 0.85+-0.01 Å. 
The distances of O15---H15O and O16---H16O were restrained to 0.82+-0.01 Å.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0370P)²+0.8725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7848
_refine_ls_number_parameters     666
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.16334(3) -0.53487(3) 0.73417(3) 0.02361(11) Uani 1 1 d . . .
Zn2 Zn 0.61482(3) 0.33914(3) 0.08859(3) 0.02537(11) Uani 1 1 d . . .
Zn3 Zn 0.39319(3) 0.41875(2) -0.07634(2) 0.01782(10) Uani 1 1 d . . .
Zn4 Zn 0.95039(4) -0.31034(3) 0.19888(3) 0.02353(11) Uani 1 1 d . . .
C1 C 0.5383(3) -0.4827(2) 0.7103(2) 0.0211(7) Uani 1 1 d . . .
C2 C 0.6598(3) -0.5169(2) 0.7390(2) 0.0213(7) Uani 1 1 d . . .
H2 H 0.6743 -0.5551 0.7831 0.026 Uiso 1 1 calc R . .
C3 C 0.7605(3) -0.4944(2) 0.7022(2) 0.0212(7) Uani 1 1 d . . .
C4 C 0.7373(3) -0.4393(2) 0.6360(2) 0.0270(8) Uani 1 1 d . . .
H4 H 0.8052 -0.4233 0.6118 0.032 Uiso 1 1 calc R . .
C5 C 0.6136(3) -0.4073(2) 0.6050(2) 0.0272(8) Uani 1 1 d . . .
C6 C 0.5131(3) -0.4284(2) 0.6420(2) 0.0269(8) Uani 1 1 d . . .
H6 H 0.4301 -0.4068 0.6216 0.032 Uiso 1 1 calc R . .
C7 C 0.4341(3) -0.5023(2) 0.7548(2) 0.0234(7) Uani 1 1 d . . .
C8 C 0.8925(3) -0.5302(2) 0.7344(2) 0.0226(7) Uani 1 1 d . . .
C9 C 0.4799(3) -0.3266(3) 0.4935(3) 0.0331(9) Uani 1 1 d . . .
H9A H 0.4474 -0.2881 0.5360 0.040 Uiso 1 1 calc R . .
H9B H 0.4136 -0.3820 0.4649 0.040 Uiso 1 1 calc R . .
C10 C 0.4998(3) -0.2714(2) 0.4233(2) 0.0272(8) Uani 1 1 d . . .
C11 C 0.6201(3) -0.2636(3) 0.4038(2) 0.0323(9) Uani 1 1 d . . .
H11 H 0.6893 -0.2958 0.4325 0.039 Uiso 1 1 calc R . .
C12 C 0.6381(3) -0.2087(3) 0.3424(2) 0.0305(8) Uani 1 1 d . . .
H12 H 0.7202 -0.2041 0.3310 0.037 Uiso 1 1 calc R . .
C13 C 0.5381(3) -0.1603(2) 0.2973(2) 0.0258(8) Uani 1 1 d . . .
C14 C 0.4159(3) -0.1715(3) 0.3150(3) 0.0340(9) Uani 1 1 d . . .
H14 H 0.3452 -0.1416 0.2846 0.041 Uiso 1 1 calc R . .
C15 C 0.3977(3) -0.2258(3) 0.3766(3) 0.0349(9) Uani 1 1 d . . .
H15 H 0.3150 -0.2320 0.3870 0.042 Uiso 1 1 calc R . .
C16 C 0.5624(3) -0.0965(2) 0.2360(2) 0.0252(8) Uani 1 1 d . . .
C17 C 0.6446(3) -0.1154(2) 0.1813(2) 0.0249(8) Uani 1 1 d . . .
C18 C 0.6710(4) -0.0500(3) 0.1302(3) 0.0385(10) Uani 1 1 d . . .
H18 H 0.7271 -0.0625 0.0954 0.046 Uiso 1 1 calc R . .
C19 C 0.6158(4) 0.0333(3) 0.1295(3) 0.0459(11) Uani 1 1 d . . .
H19 H 0.6342 0.0765 0.0946 0.055 Uiso 1 1 calc R . .
C20 C 0.5338(4) 0.0514(3) 0.1811(3) 0.0409(10) Uani 1 1 d . . .
H20 H 0.4940 0.1065 0.1799 0.049 Uiso 1 1 calc R . .
C21 C 0.5095(4) -0.0112(3) 0.2346(3) 0.0332(9) Uani 1 1 d . . .
H21 H 0.4564 0.0038 0.2709 0.040 Uiso 1 1 calc R . .
C22 C 0.6952(3) -0.2083(2) 0.1668(2) 0.0247(8) Uani 1 1 d . . .
C23 C 1.0152(3) 0.3135(2) 0.1380(2) 0.0232(7) Uani 1 1 d . . .
C24 C 1.1175(3) 0.3398(2) 0.1031(2) 0.0212(7) Uani 1 1 d . . .
H24 H 1.1060 0.3836 0.0642 0.025 Uiso 1 1 calc R . .
C25 C 1.2360(3) 0.3005(2) 0.1263(2) 0.0206(7) Uani 1 1 d . . .
C26 C 1.2525(3) 0.2354(2) 0.1847(2) 0.0271(8) Uani 1 1 d . . .
H26 H 1.3335 0.2106 0.2022 0.032 Uiso 1 1 calc R . .
C27 C 1.1492(3) 0.2075(3) 0.2168(2) 0.0300(8) Uani 1 1 d . A .
C28 C 1.0323(3) 0.2469(3) 0.1949(2) 0.0303(8) Uani 1 1 d . . .
H28 H 0.9640 0.2290 0.2181 0.036 Uiso 1 1 calc R . .
C29 C 0.8882(3) 0.3578(2) 0.1148(2) 0.0244(7) Uani 1 1 d . . .
C30 C 1.3472(3) 0.3300(2) 0.0897(2) 0.0212(7) Uani 1 1 d . . .
C31 C 1.1502(17) 0.1526(5) 0.3517(6) 0.078(4) Uani 0.80(2) 1 d P A 1
H31A H 1.0684 0.1808 0.3474 0.094 Uiso 0.80(2) 1 calc PR A 1
H31B H 1.2258 0.1959 0.3937 0.094 Uiso 0.80(2) 1 calc PR A 1
C31' C 1.072(2) 0.1311(16) 0.3184(18) 0.022(6) Uiso 0.20(2) 1 d P A 2
H31C H 0.9816 0.1045 0.2796 0.026 Uiso 0.20(2) 1 calc PR A 2
H31D H 1.0697 0.1923 0.3517 0.026 Uiso 0.20(2) 1 calc PR A 2
C32 C 1.1405(7) 0.0601(3) 0.3855(3) 0.0662(16) Uani 1 1 d . . .
C33 C 1.2586(6) 0.0366(3) 0.4380(4) 0.0634(15) Uani 1 1 d . A .
H33 H 1.3394 0.0741 0.4460 0.076 Uiso 1 1 calc R . .
C34 C 1.2606(4) -0.0417(3) 0.4795(3) 0.0466(11) Uani 1 1 d . . .
H34 H 1.3423 -0.0563 0.5148 0.056 Uiso 1 1 calc R A .
C35 C 1.1415(4) -0.0986(2) 0.4688(2) 0.0293(8) Uani 1 1 d . A .
C36 C 1.0234(4) -0.0759(3) 0.4146(3) 0.0404(10) Uani 1 1 d . . .
H36 H 0.9423 -0.1136 0.4056 0.048 Uiso 1 1 calc R A .
C37 C 1.0235(6) 0.0020(3) 0.3734(3) 0.0566(13) Uani 1 1 d . A .
H37 H 0.9423 0.0157 0.3365 0.068 Uiso 1 1 calc R . .
C38 C 1.1418(3) -0.1785(2) 0.5197(2) 0.0283(8) Uani 1 1 d . . .
C39 C 1.2187(4) -0.1637(3) 0.6094(3) 0.0421(10) Uani 1 1 d . A .
H39 H 1.2735 -0.1062 0.6346 0.051 Uiso 1 1 calc R . .
C40 C 1.2174(5) -0.2312(3) 0.6632(3) 0.0531(12) Uani 1 1 d . . .
H40 H 1.2740 -0.2202 0.7229 0.064 Uiso 1 1 calc R A .
C41 C 1.1326(5) -0.3142(3) 0.6284(3) 0.0542(12) Uani 1 1 d . A .
H41 H 1.1273 -0.3587 0.6652 0.065 Uiso 1 1 calc R . .
C42 C 1.0554(4) -0.3315(3) 0.5392(3) 0.0420(10) Uani 1 1 d . . .
H42 H 0.9991 -0.3886 0.5153 0.050 Uiso 1 1 calc R A .
C43 C 1.0597(3) -0.2650(2) 0.4833(2) 0.0276(8) Uani 1 1 d . A .
C44 C 0.9855(3) -0.2970(2) 0.3859(2) 0.0281(8) Uani 1 1 d . . .
C45 C 1.1401(4) -0.2548(3) 0.0962(2) 0.0323(9) Uani 1 1 d . . .
H45 H 1.1570 -0.3164 0.0830 0.039 Uiso 1 1 calc R . .
C46 C 1.0651(3) -0.1384(2) 0.1495(2) 0.0303(8) Uani 1 1 d . . .
H46 H 1.0206 -0.0997 0.1797 0.036 Uiso 1 1 calc R . .
C47 C 1.1723(4) -0.0151(3) 0.0855(3) 0.0423(10) Uani 1 1 d . . .
H47A H 1.2622 -0.0068 0.0801 0.051 Uiso 1 1 calc R . .
H47B H 1.1707 0.0312 0.1359 0.051 Uiso 1 1 calc R . .
C48 C 1.0711(4) 0.0020(3) -0.0006(3) 0.0530(13) Uani 1 1 d . . .
H48A H 1.0989 0.0635 -0.0122 0.064 Uiso 1 1 calc R . .
H48B H 1.0735 -0.0447 -0.0505 0.064 Uiso 1 1 calc R . .
N1 N 1.0595(3) -0.23070(19) 0.14525(19) 0.0255(6) Uani 1 1 d . . .
N2 N 1.1436(3) -0.1098(2) 0.1040(2) 0.0306(7) Uani 1 1 d . . .
N3 N 1.1922(3) -0.1841(2) 0.0689(2) 0.0366(8) Uani 1 1 d . . .
O1 O 0.3228(2) -0.47068(18) 0.7243(2) 0.0398(7) Uani 1 1 d . . .
O2 O 0.4615(2) -0.54648(18) 0.81852(17) 0.0337(6) Uani 1 1 d . . .
O3 O 0.9069(2) -0.58731(16) 0.78772(16) 0.0279(6) Uani 1 1 d . . .
O4 O 0.9846(2) -0.49695(17) 0.70470(16) 0.0281(6) Uani 1 1 d . . .
O5 O 0.8192(2) -0.20936(17) 0.19110(18) 0.0344(6) Uani 1 1 d . . .
O6 O 0.6059(2) -0.27721(16) 0.12714(17) 0.0304(6) Uani 1 1 d . . .
O7 O 0.6042(2) -0.3537(2) 0.53908(19) 0.0482(8) Uani 1 1 d . . .
O8 O 0.8017(2) 0.3335(2) 0.15331(16) 0.0358(6) Uani 1 1 d . . .
O9 O 0.8721(2) 0.41356(17) 0.06109(17) 0.0310(6) Uani 1 1 d . . .
O10 O 1.3205(2) 0.37658(18) 0.02788(16) 0.0317(6) Uani 1 1 d . . .
O11 O 1.4611(2) 0.30477(16) 0.12598(16) 0.0284(6) Uani 1 1 d . . .
O12 O 1.0361(2) -0.26816(17) 0.33008(16) 0.0325(6) Uani 1 1 d . A .
O13 O 0.8787(2) -0.35450(18) 0.36420(17) 0.0364(6) Uani 1 1 d . . .
O14 O 1.1676(3) 0.1360(2) 0.2676(2) 0.0513(8) Uani 1 1 d . . .
O15 O 0.5871(2) 0.43597(15) 0.01290(15) 0.0205(5) Uani 1 1 d D . .
H15O H 0.645(3) 0.439(3) -0.011(2) 0.031 Uiso 1 1 d D . .
O16 O 0.8073(2) -0.42048(15) 0.14856(15) 0.0199(5) Uani 1 1 d D . .
H16O H 0.833(3) -0.4591(18) 0.117(2) 0.030 Uiso 1 1 d D . .
O1W O 0.5948(2) 0.21958(19) -0.00299(18) 0.0365(6) Uani 1 1 d D . .
H1WA H 0.533(2) 0.229(3) -0.0502(16) 0.055 Uiso 1 1 d D . .
H1WB H 0.667(2) 0.207(3) -0.014(2) 0.055 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.899(2) . ?
Zn1 O4 1.938(2) 1_455 ?
Zn1 O13 1.982(3) 2_646 ?
Zn1 O16 1.984(2) 2_646 ?
Zn1 Zn4 2.9105(5) 2_646 ?
Zn2 O11 1.925(2) 1_455 ?
Zn2 O8 1.932(2) . ?
Zn2 O15 1.944(2) . ?
Zn2 O1W 2.042(3) . ?
Zn3 O15 2.064(2) . ?
Zn3 O16 2.070(2) 2_655 ?
Zn3 O6 2.092(2) 2_655 ?
Zn3 O2 2.094(2) 1_564 ?
Zn3 O10 2.143(2) 1_455 ?
Zn3 O15 2.160(2) 2_665 ?
Zn4 O12 1.969(2) . ?
Zn4 O16 1.982(2) . ?
Zn4 N1 1.991(2) . ?
Zn4 O5 2.082(2) . ?
Zn4 O3 2.180(2) 2_746 ?
Zn4 Zn1 2.9105(5) 2_646 ?
C1 C2 1.377(4) . ?
C1 C6 1.391(4) . ?
C1 C7 1.494(4) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(4) . ?
C3 C8 1.489(4) . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
C5 O7 1.363(4) . ?
C5 C6 1.381(4) . ?
C6 H6 0.9300 . ?
C7 O2 1.236(4) . ?
C7 O1 1.272(4) . ?
C8 O3 1.242(4) . ?
C8 O4 1.279(4) . ?
C9 O7 1.403(4) . ?
C9 C10 1.501(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.379(5) . ?
C10 C11 1.385(5) . ?
C11 C12 1.376(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(5) . ?
C13 C16 1.481(4) . ?
C14 C15 1.373(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.395(5) . ?
C16 C17 1.408(5) . ?
C17 C18 1.384(4) . ?
C17 C22 1.500(5) . ?
C18 C19 1.380(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.368(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O5 1.242(4) . ?
C22 O6 1.252(4) . ?
C23 C28 1.389(4) . ?
C23 C24 1.393(4) . ?
C23 C29 1.495(4) . ?
C24 C25 1.381(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(4) . ?
C25 C30 1.504(4) . ?
C26 C27 1.380(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(5) . ?
C27 O14 1.382(4) . ?
C28 H28 0.9300 . ?
C29 O9 1.231(4) . ?
C29 O8 1.285(4) . ?
C30 O10 1.235(4) . ?
C30 O11 1.268(4) . ?
C31 O14 1.383(7) . ?
C31 C32 1.510(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31' O14 1.463(18) . ?
C31' C32 1.63(2) . ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?
C32 C33 1.366(7) . ?
C32 C37 1.372(7) . ?
C33 C34 1.379(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.385(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(5) . ?
C35 C38 1.493(4) . ?
C36 C37 1.372(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.373(5) . ?
C38 C43 1.396(5) . ?
C39 C40 1.377(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.367(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.368(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.395(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.480(5) . ?
C44 O12 1.254(4) . ?
C44 O13 1.260(4) . ?
C45 N3 1.300(4) . ?
C45 N1 1.343(4) . ?
C45 H45 0.9300 . ?
C46 N2 1.319(4) . ?
C46 N1 1.321(4) . ?
C46 H46 0.9300 . ?
C47 N2 1.462(4) . ?
C47 C48 1.514(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C48 1.493(8) 2_755 ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
N2 N3 1.349(4) . ?
O2 Zn3 2.094(2) 1_546 ?
O3 Zn4 2.180(2) 2_746 ?
O4 Zn1 1.938(2) 1_655 ?
O6 Zn3 2.092(2) 2_655 ?
O10 Zn3 2.143(2) 1_655 ?
O11 Zn2 1.925(2) 1_655 ?
O13 Zn1 1.982(3) 2_646 ?
O15 Zn3 2.160(2) 2_665 ?
O15 H15O 0.807(10) . ?
O16 Zn1 1.984(2) 2_646 ?
O16 Zn3 2.070(2) 2_655 ?
O16 H16O 0.812(10) . ?
O1W H1WA 0.861(10) . ?
O1W H1WB 0.859(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 128.03(9) . 1_455 ?
O1 Zn1 O13 102.01(11) . 2_646 ?
O4 Zn1 O13 97.43(11) 1_455 2_646 ?
O1 Zn1 O16 112.90(10) . 2_646 ?
O4 Zn1 O16 105.07(9) 1_455 2_646 ?
O13 Zn1 O16 109.10(10) 2_646 2_646 ?
O1 Zn1 Zn4 145.91(7) . 2_646 ?
O4 Zn1 Zn4 85.71(6) 1_455 2_646 ?
O13 Zn1 Zn4 74.41(7) 2_646 2_646 ?
O16 Zn1 Zn4 42.76(6) 2_646 2_646 ?
O11 Zn2 O8 126.73(9) 1_455 . ?
O11 Zn2 O15 113.03(9) 1_455 . ?
O8 Zn2 O15 114.45(9) . . ?
O11 Zn2 O1W 97.75(10) 1_455 . ?
O8 Zn2 O1W 94.33(11) . . ?
O15 Zn2 O1W 102.55(10) . . ?
O15 Zn3 O16 169.41(9) . 2_655 ?
O15 Zn3 O6 94.48(9) . 2_655 ?
O16 Zn3 O6 94.79(9) 2_655 2_655 ?
O15 Zn3 O2 92.30(8) . 1_564 ?
O16 Zn3 O2 93.23(8) 2_655 1_564 ?
O6 Zn3 O2 87.39(10) 2_655 1_564 ?
O15 Zn3 O10 88.66(8) . 1_455 ?
O16 Zn3 O10 86.21(8) 2_655 1_455 ?
O6 Zn3 O10 90.06(10) 2_655 1_455 ?
O2 Zn3 O10 177.34(10) 1_564 1_455 ?
O15 Zn3 O15 79.35(9) . 2_665 ?
O16 Zn3 O15 91.28(8) 2_655 2_665 ?
O6 Zn3 O15 173.75(8) 2_655 2_665 ?
O2 Zn3 O15 93.75(9) 1_564 2_665 ?
O10 Zn3 O15 88.86(9) 1_455 2_665 ?
O12 Zn4 O16 122.17(9) . . ?
O12 Zn4 N1 103.35(11) . . ?
O16 Zn4 N1 133.91(11) . . ?
O12 Zn4 O5 92.17(11) . . ?
O16 Zn4 O5 95.69(9) . . ?
N1 Zn4 O5 88.94(10) . . ?
O12 Zn4 O3 85.62(10) . 2_746 ?
O16 Zn4 O3 86.15(9) . 2_746 ?
N1 Zn4 O3 90.83(9) . 2_746 ?
O5 Zn4 O3 177.66(10) . 2_746 ?
O12 Zn4 Zn1 80.09(7) . 2_646 ?
O16 Zn4 Zn1 42.81(6) . 2_646 ?
N1 Zn4 Zn1 164.18(8) . 2_646 ?
O5 Zn4 Zn1 106.47(6) . 2_646 ?
O3 Zn4 Zn1 73.92(5) 2_746 2_646 ?
C2 C1 C6 120.8(3) . . ?
C2 C1 C7 119.3(3) . . ?
C6 C1 C7 119.8(3) . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 C8 120.5(3) . . ?
C2 C3 C8 119.9(3) . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
O7 C5 C6 125.2(3) . . ?
O7 C5 C4 114.4(3) . . ?
C6 C5 C4 120.3(3) . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
O2 C7 O1 124.7(3) . . ?
O2 C7 C1 118.7(3) . . ?
O1 C7 C1 116.6(3) . . ?
O3 C8 O4 125.0(3) . . ?
O3 C8 C3 119.5(3) . . ?
O4 C8 C3 115.5(3) . . ?
O7 C9 C10 108.3(3) . . ?
O7 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
O7 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C15 C10 C11 117.9(3) . . ?
C15 C10 C9 120.3(3) . . ?
C11 C10 C9 121.8(3) . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 116.8(3) . . ?
C12 C13 C16 121.2(3) . . ?
C14 C13 C16 121.9(3) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C10 121.3(3) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C21 C16 C17 117.1(3) . . ?
C21 C16 C13 120.2(3) . . ?
C17 C16 C13 122.7(3) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 C22 116.2(3) . . ?
C16 C17 C22 123.5(3) . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 121.9(4) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
O5 C22 O6 126.5(3) . . ?
O5 C22 C17 118.0(3) . . ?
O6 C22 C17 115.4(3) . . ?
C28 C23 C24 119.7(3) . . ?
C28 C23 C29 120.4(3) . . ?
C24 C23 C29 119.8(3) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 C30 119.8(3) . . ?
C26 C25 C30 120.5(3) . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 O14 122.6(3) . . ?
C26 C27 O14 117.1(3) . . ?
C27 C28 C23 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
O9 C29 O8 124.3(3) . . ?
O9 C29 C23 119.6(3) . . ?
O8 C29 C23 116.1(3) . . ?
O10 C30 O11 125.8(3) . . ?
O10 C30 C25 117.8(3) . . ?
O11 C30 C25 116.4(3) . . ?
O14 C31 C32 109.0(5) . . ?
O14 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O14 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O14 C31' C32 99.2(11) . . ?
O14 C31' H31C 111.9 . . ?
C32 C31' H31C 111.9 . . ?
O14 C31' H31D 111.9 . . ?
C32 C31' H31D 111.9 . . ?
H31C C31' H31D 109.6 . . ?
C33 C32 C37 117.8(4) . . ?
C33 C32 C31 116.3(8) . . ?
C37 C32 C31 125.7(8) . . ?
C33 C32 C31' 145.7(9) . . ?
C37 C32 C31' 96.4(9) . . ?
C31 C32 C31' 30.5(6) . . ?
C32 C33 C34 121.4(4) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 118.1(3) . . ?
C36 C35 C38 121.3(3) . . ?
C34 C35 C38 120.5(3) . . ?
C35 C36 C37 120.7(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 121.6(5) . . ?
C32 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C39 C38 C43 118.0(3) . . ?
C39 C38 C35 118.3(3) . . ?
C43 C38 C35 123.5(3) . . ?
C38 C39 C40 122.2(4) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 119.5(3) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C43 121.2(4) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C38 119.3(3) . . ?
C42 C43 C44 115.8(3) . . ?
C38 C43 C44 124.6(3) . . ?
O12 C44 O13 124.1(3) . . ?
O12 C44 C43 117.7(3) . . ?
O13 C44 C43 118.2(3) . . ?
N3 C45 N1 113.8(3) . . ?
N3 C45 H45 123.1 . . ?
N1 C45 H45 123.1 . . ?
N2 C46 N1 109.3(3) . . ?
N2 C46 H46 125.3 . . ?
N1 C46 H46 125.3 . . ?
N2 C47 C48 112.0(3) . . ?
N2 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
N2 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C48 C48 C47 115.0(5) 2_755 . ?
C48 C48 H48A 108.5 2_755 . ?
C47 C48 H48A 108.5 . . ?
C48 C48 H48B 108.5 2_755 . ?
C47 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C46 N1 C45 103.7(3) . . ?
C46 N1 Zn4 125.9(2) . . ?
C45 N1 Zn4 130.4(2) . . ?
C46 N2 N3 109.9(3) . . ?
C46 N2 C47 128.5(3) . . ?
N3 N2 C47 121.5(3) . . ?
C45 N3 N2 103.2(3) . . ?
C7 O1 Zn1 118.93(19) . . ?
C7 O2 Zn3 141.8(2) . 1_546 ?
C8 O3 Zn4 125.0(2) . 2_746 ?
C8 O4 Zn1 123.35(19) . 1_655 ?
C22 O5 Zn4 137.2(2) . . ?
C22 O6 Zn3 134.8(2) . 2_655 ?
C5 O7 C9 120.5(2) . . ?
C29 O8 Zn2 116.4(2) . . ?
C30 O10 Zn3 141.8(2) . 1_655 ?
C30 O11 Zn2 121.50(19) . 1_655 ?
C44 O12 Zn4 121.3(2) . . ?
C44 O13 Zn1 122.4(2) . 2_646 ?
C27 O14 C31 117.5(4) . . ?
C27 O14 C31' 111.6(7) . . ?
C31 O14 C31' 33.9(7) . . ?
Zn2 O15 Zn3 112.47(9) . . ?
Zn2 O15 Zn3 118.86(11) . 2_665 ?
Zn3 O15 Zn3 100.65(9) . 2_665 ?
Zn2 O15 H15O 110(3) . . ?
Zn3 O15 H15O 114(3) . . ?
Zn3 O15 H15O 101(3) 2_665 . ?
Zn4 O16 Zn1 94.44(10) . 2_646 ?
Zn4 O16 Zn3 126.88(11) . 2_655 ?
Zn1 O16 Zn3 114.60(9) 2_646 2_655 ?
Zn4 O16 H16O 109(2) . . ?
Zn1 O16 H16O 106(3) 2_646 . ?
Zn3 O16 H16O 105(3) 2_655 . ?
Zn2 O1W H1WA 103(3) . . ?
Zn2 O1W H1WB 116(3) . . ?
H1WA O1W H1WB 112.7(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.4(5) . . . . ?
C7 C1 C2 C3 -176.0(3) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C1 C2 C3 C8 179.1(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C8 C3 C4 C5 178.9(3) . . . . ?
C3 C4 C5 O7 -179.8(3) . . . . ?
C3 C4 C5 C6 1.7(6) . . . . ?
O7 C5 C6 C1 -178.8(4) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C2 C1 C6 C5 -1.7(5) . . . . ?
C7 C1 C6 C5 176.8(3) . . . . ?
C2 C1 C7 O2 2.2(5) . . . . ?
C6 C1 C7 O2 -176.2(3) . . . . ?
C2 C1 C7 O1 -178.6(3) . . . . ?
C6 C1 C7 O1 2.9(5) . . . . ?
C4 C3 C8 O3 -173.0(3) . . . . ?
C2 C3 C8 O3 6.8(5) . . . . ?
C4 C3 C8 O4 8.2(5) . . . . ?
C2 C3 C8 O4 -172.0(3) . . . . ?
O7 C9 C10 C15 -171.6(4) . . . . ?
O7 C9 C10 C11 7.8(5) . . . . ?
C15 C10 C11 C12 2.7(6) . . . . ?
C9 C10 C11 C12 -176.7(4) . . . . ?
C10 C11 C12 C13 -0.7(6) . . . . ?
C11 C12 C13 C14 -1.6(6) . . . . ?
C11 C12 C13 C16 175.9(4) . . . . ?
C12 C13 C14 C15 1.9(6) . . . . ?
C16 C13 C14 C15 -175.5(4) . . . . ?
C13 C14 C15 C10 0.1(6) . . . . ?
C11 C10 C15 C14 -2.4(6) . . . . ?
C9 C10 C15 C14 177.0(4) . . . . ?
C12 C13 C16 C21 -140.6(4) . . . . ?
C14 C13 C16 C21 36.8(5) . . . . ?
C12 C13 C16 C17 35.7(5) . . . . ?
C14 C13 C16 C17 -147.0(4) . . . . ?
C21 C16 C17 C18 0.8(5) . . . . ?
C13 C16 C17 C18 -175.6(3) . . . . ?
C21 C16 C17 C22 -172.4(3) . . . . ?
C13 C16 C17 C22 11.2(5) . . . . ?
C16 C17 C18 C19 -1.6(6) . . . . ?
C22 C17 C18 C19 172.1(4) . . . . ?
C17 C18 C19 C20 0.3(6) . . . . ?
C18 C19 C20 C21 1.8(6) . . . . ?
C19 C20 C21 C16 -2.6(6) . . . . ?
C17 C16 C21 C20 1.2(5) . . . . ?
C13 C16 C21 C20 177.7(3) . . . . ?
C18 C17 C22 O5 67.5(4) . . . . ?
C16 C17 C22 O5 -119.0(4) . . . . ?
C18 C17 C22 O6 -109.6(4) . . . . ?
C16 C17 C22 O6 63.9(4) . . . . ?
C28 C23 C24 C25 -1.0(5) . . . . ?
C29 C23 C24 C25 178.5(3) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C23 C24 C25 C30 -179.0(3) . . . . ?
C24 C25 C26 C27 2.3(5) . . . . ?
C30 C25 C26 C27 -178.9(3) . . . . ?
C25 C26 C27 C28 -3.1(6) . . . . ?
C25 C26 C27 O14 174.0(3) . . . . ?
C26 C27 C28 C23 1.8(6) . . . . ?
O14 C27 C28 C23 -175.1(4) . . . . ?
C24 C23 C28 C27 0.3(5) . . . . ?
C29 C23 C28 C27 -179.2(3) . . . . ?
C28 C23 C29 O9 -176.7(3) . . . . ?
C24 C23 C29 O9 3.8(5) . . . . ?
C28 C23 C29 O8 2.9(5) . . . . ?
C24 C23 C29 O8 -176.6(3) . . . . ?
C24 C25 C30 O10 -12.0(5) . . . . ?
C26 C25 C30 O10 169.2(3) . . . . ?
C24 C25 C30 O11 167.7(3) . . . . ?
C26 C25 C30 O11 -11.1(5) . . . . ?
O14 C31 C32 C33 92.5(11) . . . . ?
O14 C31 C32 C37 -92.6(11) . . . . ?
O14 C31 C32 C31' -74.9(15) . . . . ?
O14 C31' C32 C33 41(3) . . . . ?
O14 C31' C32 C37 -133.4(13) . . . . ?
O14 C31' C32 C31 61.0(12) . . . . ?
C37 C32 C33 C34 -1.4(7) . . . . ?
C31 C32 C33 C34 174.0(5) . . . . ?
C31' C32 C33 C34 -174.7(17) . . . . ?
C32 C33 C34 C35 -0.2(7) . . . . ?
C33 C34 C35 C36 1.4(6) . . . . ?
C33 C34 C35 C38 -174.8(4) . . . . ?
C34 C35 C36 C37 -1.0(6) . . . . ?
C38 C35 C36 C37 175.1(4) . . . . ?
C33 C32 C37 C36 1.8(7) . . . . ?
C31 C32 C37 C36 -173.1(5) . . . . ?
C31' C32 C37 C36 178.0(10) . . . . ?
C35 C36 C37 C32 -0.6(7) . . . . ?
C36 C35 C38 C39 -133.3(4) . . . . ?
C34 C35 C38 C39 42.7(5) . . . . ?
C36 C35 C38 C43 41.3(5) . . . . ?
C34 C35 C38 C43 -142.7(4) . . . . ?
C43 C38 C39 C40 0.4(6) . . . . ?
C35 C38 C39 C40 175.2(4) . . . . ?
C38 C39 C40 C41 -3.2(7) . . . . ?
C39 C40 C41 C42 3.6(7) . . . . ?
C40 C41 C42 C43 -1.3(7) . . . . ?
C41 C42 C43 C38 -1.5(6) . . . . ?
C41 C42 C43 C44 172.3(4) . . . . ?
C39 C38 C43 C42 2.0(5) . . . . ?
C35 C38 C43 C42 -172.6(4) . . . . ?
C39 C38 C43 C44 -171.3(3) . . . . ?
C35 C38 C43 C44 14.2(6) . . . . ?
C42 C43 C44 O12 -143.2(3) . . . . ?
C38 C43 C44 O12 30.2(5) . . . . ?
C42 C43 C44 O13 33.9(5) . . . . ?
C38 C43 C44 O13 -152.7(3) . . . . ?
N2 C47 C48 C48 62.9(7) . . . 2_755 ?
N2 C46 N1 C45 0.8(4) . . . . ?
N2 C46 N1 Zn4 -177.9(2) . . . . ?
N3 C45 N1 C46 -1.2(4) . . . . ?
N3 C45 N1 Zn4 177.4(2) . . . . ?
O12 Zn4 N1 C46 -66.8(3) . . . . ?
O16 Zn4 N1 C46 122.0(3) . . . . ?
O5 Zn4 N1 C46 25.1(3) . . . . ?
O3 Zn4 N1 C46 -152.5(3) 2_746 . . . ?
Zn1 Zn4 N1 C46 -167.8(2) 2_646 . . . ?
O12 Zn4 N1 C45 114.8(3) . . . . ?
O16 Zn4 N1 C45 -56.3(4) . . . . ?
O5 Zn4 N1 C45 -153.2(3) . . . . ?
O3 Zn4 N1 C45 29.1(3) 2_746 . . . ?
Zn1 Zn4 N1 C45 13.9(6) 2_646 . . . ?
N1 C46 N2 N3 -0.2(4) . . . . ?
N1 C46 N2 C47 175.7(3) . . . . ?
C48 C47 N2 C46 -88.4(5) . . . . ?
C48 C47 N2 N3 87.1(4) . . . . ?
N1 C45 N3 N2 1.0(4) . . . . ?
C46 N2 N3 C45 -0.5(4) . . . . ?
C47 N2 N3 C45 -176.7(3) . . . . ?
O2 C7 O1 Zn1 -29.1(5) . . . . ?
C1 C7 O1 Zn1 151.8(2) . . . . ?
O4 Zn1 O1 C7 173.6(2) 1_455 . . . ?
O13 Zn1 O1 C7 -76.8(3) 2_646 . . . ?
O16 Zn1 O1 C7 40.1(3) 2_646 . . . ?
Zn4 Zn1 O1 C7 3.0(4) 2_646 . . . ?
O1 C7 O2 Zn3 -12.5(6) . . . 1_546 ?
C1 C7 O2 Zn3 166.6(3) . . . 1_546 ?
O4 C8 O3 Zn4 -27.5(5) . . . 2_746 ?
C3 C8 O3 Zn4 153.8(2) . . . 2_746 ?
O3 C8 O4 Zn1 2.9(5) . . . 1_655 ?
C3 C8 O4 Zn1 -178.4(2) . . . 1_655 ?
O6 C22 O5 Zn4 -8.6(6) . . . . ?
C17 C22 O5 Zn4 174.7(2) . . . . ?
O12 Zn4 O5 C22 -121.6(3) . . . . ?
O16 Zn4 O5 C22 1.0(3) . . . . ?
N1 Zn4 O5 C22 135.0(3) . . . . ?
O3 Zn4 O5 C22 -140.5(19) 2_746 . . . ?
Zn1 Zn4 O5 C22 -41.3(3) 2_646 . . . ?
O5 C22 O6 Zn3 -3.6(5) . . . 2_655 ?
C17 C22 O6 Zn3 173.2(2) . . . 2_655 ?
C6 C5 O7 C9 -9.6(6) . . . . ?
C4 C5 O7 C9 171.9(4) . . . . ?
C10 C9 O7 C5 -178.1(3) . . . . ?
O9 C29 O8 Zn2 27.3(5) . . . . ?
C23 C29 O8 Zn2 -152.3(2) . . . . ?
O11 Zn2 O8 C29 178.4(2) 1_455 . . . ?
O15 Zn2 O8 C29 -30.5(3) . . . . ?
O1W Zn2 O8 C29 75.4(3) . . . . ?
O11 C30 O10 Zn3 18.2(6) . . . 1_655 ?
C25 C30 O10 Zn3 -162.1(3) . . . 1_655 ?
O10 C30 O11 Zn2 1.0(5) . . . 1_655 ?
C25 C30 O11 Zn2 -178.7(2) . . . 1_655 ?
O13 C44 O12 Zn4 0.5(5) . . . . ?
C43 C44 O12 Zn4 177.4(2) . . . . ?
O16 Zn4 O12 C44 -14.5(3) . . . . ?
N1 Zn4 O12 C44 173.1(2) . . . . ?
O5 Zn4 O12 C44 83.6(3) . . . . ?
O3 Zn4 O12 C44 -97.1(3) 2_746 . . . ?
Zn1 Zn4 O12 C44 -22.7(2) 2_646 . . . ?
O12 C44 O13 Zn1 40.4(4) . . . 2_646 ?
C43 C44 O13 Zn1 -136.5(3) . . . 2_646 ?
C28 C27 O14 C31 -56.1(9) . . . . ?
C26 C27 O14 C31 126.9(9) . . . . ?
C28 C27 O14 C31' -19.2(13) . . . . ?
C26 C27 O14 C31' 163.8(13) . . . . ?
C32 C31 O14 C27 166.2(7) . . . . ?
C32 C31 O14 C31' 77.9(15) . . . . ?
C32 C31' O14 C27 -167.8(8) . . . . ?
C32 C31' O14 C31 -60.3(12) . . . . ?
O11 Zn2 O15 Zn3 -38.38(15) 1_455 . . . ?
O8 Zn2 O15 Zn3 166.52(11) . . . . ?
O1W Zn2 O15 Zn3 65.79(12) . . . . ?
O11 Zn2 O15 Zn3 78.77(13) 1_455 . . 2_665 ?
O8 Zn2 O15 Zn3 -76.33(14) . . . 2_665 ?
O1W Zn2 O15 Zn3 -177.06(10) . . . 2_665 ?
O16 Zn3 O15 Zn2 99.5(4) 2_655 . . . ?
O6 Zn3 O15 Zn2 -51.51(12) 2_655 . . . ?
O2 Zn3 O15 Zn2 -139.07(12) 1_564 . . . ?
O10 Zn3 O15 Zn2 38.44(12) 1_455 . . . ?
O15 Zn3 O15 Zn2 127.54(15) 2_665 . . . ?
O16 Zn3 O15 Zn3 -28.1(4) 2_655 . . 2_665 ?
O6 Zn3 O15 Zn3 -179.05(8) 2_655 . . 2_665 ?
O2 Zn3 O15 Zn3 93.39(10) 1_564 . . 2_665 ?
O10 Zn3 O15 Zn3 -89.10(9) 1_455 . . 2_665 ?
O15 Zn3 O15 Zn3 0.0 2_665 . . 2_665 ?
O12 Zn4 O16 Zn1 -11.99(14) . . . 2_646 ?
N1 Zn4 O16 Zn1 157.82(11) . . . 2_646 ?
O5 Zn4 O16 Zn1 -108.17(10) . . . 2_646 ?
O3 Zn4 O16 Zn1 70.37(9) 2_746 . . 2_646 ?
O12 Zn4 O16 Zn3 113.47(14) . . . 2_655 ?
N1 Zn4 O16 Zn3 -76.72(18) . . . 2_655 ?
O5 Zn4 O16 Zn3 17.30(14) . . . 2_655 ?
O3 Zn4 O16 Zn3 -164.16(14) 2_746 . . 2_655 ?
Zn1 Zn4 O16 Zn3 125.46(17) 2_646 . . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O15 H15O O9 0.807(10) 2.40(3) 2.913(3) 122(3) .

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 981242'
data_added_by_encifer
#=============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name        'Jian-Fang Ma'
_publ_contact_author_address     
;
Department of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       majf247@yahoo.com
_publ_contact_author_fax         +86-431-85098620
_publ_contact_author_phone       +86-431-85098620
_publ_requested_journal          CrystEngComm

#=========================END

data_Compound-3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H74 Cd8 N2 O37'
_chemical_formula_sum            'C98 H74 Cd8 N2 O37'
_chemical_formula_weight         2770.79

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.4120(3)
_cell_length_b                   14.8610(6)
_cell_length_c                   15.6160(6)
_cell_angle_alpha                103.206(3)
_cell_angle_beta                 92.815(3)
_cell_angle_gamma                97.125(3)
_cell_volume                     2326.73(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6586
_cell_measurement_theta_min      2.7219
_cell_measurement_theta_max      29.1553

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1356
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  2.7219
_exptl_absorpt_correction_T_max  29.1553
_exptl_absorpt_process_details   
; 
CrysAlis (Oxford Diffraction, 2006)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14080
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8210
_reflns_number_gt                6902
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

The distances of O15...H15o and O16...H16o were restrained to 0.82+-0.001 Å.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0269P)²+0.0680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8210
_refine_ls_number_parameters     661
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.13483(2) 0.776462(18) 0.482010(17) 0.02766(8) Uani 1 1 d . . .
Cd2 Cd 1.05645(3) 0.822692(18) 0.285332(18) 0.03367(8) Uani 1 1 d . . .
Cd3 Cd 1.39743(2) 0.933359(17) 0.408752(16) 0.02463(7) Uani 1 1 d . . .
Cd4 Cd 1.36600(2) 0.915350(17) 0.660679(16) 0.02324(7) Uani 1 1 d . . .
C1 C 0.7535(3) 0.6931(2) 0.5287(2) 0.0241(8) Uani 1 1 d . . .
C2 C 0.6513(3) 0.7332(2) 0.5003(2) 0.0242(8) Uani 1 1 d . . .
H2 H 0.6663 0.7765 0.4661 0.029 Uiso 1 1 calc R . .
C3 C 0.5279(3) 0.7093(2) 0.5225(2) 0.0241(8) Uani 1 1 d . . .
C4 C 0.5032(3) 0.6433(2) 0.5725(2) 0.0295(8) Uani 1 1 d . . .
H4 H 0.4199 0.6281 0.5886 0.035 Uiso 1 1 calc R . .
C5 C 0.6056(3) 0.6006(2) 0.5979(3) 0.0314(9) Uani 1 1 d . . .
C6 C 0.7304(3) 0.6261(2) 0.5764(2) 0.0292(8) Uani 1 1 d . . .
H6 H 0.7987 0.5980 0.5943 0.035 Uiso 1 1 calc R . .
C7 C 0.8887(3) 0.7250(2) 0.5103(2) 0.0283(8) Uani 1 1 d . . .
C8 C 0.4206(3) 0.7589(2) 0.4960(2) 0.0267(8) Uani 1 1 d . . .
C9 C 0.4707(4) 0.5091(3) 0.6739(3) 0.0398(10) Uani 1 1 d . . .
H9A H 0.4106 0.4790 0.6231 0.048 Uiso 1 1 calc R . .
H9B H 0.4375 0.5645 0.7054 0.048 Uiso 1 1 calc R . .
C10 C 0.4832(3) 0.4433(2) 0.7335(3) 0.0322(9) Uani 1 1 d . . .
C11 C 0.5829(4) 0.4619(3) 0.7995(3) 0.0400(10) Uani 1 1 d . . .
H11 H 0.6450 0.5142 0.8061 0.048 Uiso 1 1 calc R . .
C12 C 0.5905(4) 0.4024(2) 0.8562(3) 0.0352(9) Uani 1 1 d . . .
H12 H 0.6579 0.4154 0.9005 0.042 Uiso 1 1 calc R . .
C13 C 0.4997(3) 0.3244(2) 0.8476(2) 0.0259(8) Uani 1 1 d . . .
C14 C 0.3989(3) 0.3073(2) 0.7817(2) 0.0313(9) Uani 1 1 d . . .
H14 H 0.3362 0.2553 0.7749 0.038 Uiso 1 1 calc R . .
C15 C 0.3912(3) 0.3671(2) 0.7266(2) 0.0311(9) Uani 1 1 d . . .
H15 H 0.3221 0.3555 0.6837 0.037 Uiso 1 1 calc R . .
C16 C 0.5054(3) 0.2620(2) 0.9097(2) 0.0260(8) Uani 1 1 d . . .
C17 C 0.5233(4) 0.3018(3) 1.0001(2) 0.0349(9) Uani 1 1 d . . .
H17 H 0.5358 0.3665 1.0194 0.042 Uiso 1 1 calc R . .
C18 C 0.5230(4) 0.2489(3) 1.0615(3) 0.0473(11) Uani 1 1 d . . .
H18 H 0.5356 0.2775 1.1214 0.057 Uiso 1 1 calc R . .
C19 C 0.5038(5) 0.1531(3) 1.0334(3) 0.0597(13) Uani 1 1 d . . .
H19 H 0.5034 0.1165 1.0744 0.072 Uiso 1 1 calc R . .
C20 C 0.4851(5) 0.1117(3) 0.9449(3) 0.0517(12) Uani 1 1 d . . .
H20 H 0.4710 0.0469 0.9265 0.062 Uiso 1 1 calc R . .
C21 C 0.4869(3) 0.1650(2) 0.8821(2) 0.0313(8) Uani 1 1 d . . .
C22 C 0.4724(4) 0.1125(2) 0.7861(3) 0.0322(9) Uani 1 1 d . . .
C23 C 0.9836(3) 0.8498(2) -0.2727(2) 0.0236(8) Uani 1 1 d . . .
C24 C 0.8745(3) 0.8798(2) -0.3047(2) 0.0231(7) Uani 1 1 d . . .
H24 H 0.8807 0.9130 -0.3485 0.028 Uiso 1 1 calc R . .
C25 C 0.7561(3) 0.8606(2) -0.2716(2) 0.0233(8) Uani 1 1 d . . .
C26 C 0.7460(3) 0.8099(2) -0.2070(2) 0.0285(8) Uani 1 1 d . . .
H26 H 0.6661 0.7962 -0.1854 0.034 Uiso 1 1 calc R . .
C27 C 0.8559(3) 0.7801(2) -0.1750(2) 0.0273(8) Uani 1 1 d . . .
C28 C 0.9740(3) 0.8002(2) -0.2072(2) 0.0266(8) Uani 1 1 d . . .
H28 H 1.0475 0.7807 -0.1852 0.032 Uiso 1 1 calc R . .
C29 C 1.1135(3) 0.8696(2) -0.3061(2) 0.0249(8) Uani 1 1 d . . .
C30 C 0.6373(3) 0.8939(2) -0.3059(2) 0.0286(8) Uani 1 1 d . . .
C31 C 0.9476(4) 0.6936(3) -0.0831(3) 0.0393(10) Uani 1 1 d . . .
H31A H 1.0200 0.7432 -0.0635 0.047 Uiso 1 1 calc R . .
H31B H 0.9723 0.6492 -0.1332 0.047 Uiso 1 1 calc R . .
C32 C 0.9192(3) 0.6455(2) -0.0094(2) 0.0293(8) Uani 1 1 d . . .
C33 C 0.7971(3) 0.6103(2) 0.0067(2) 0.0320(9) Uani 1 1 d . . .
H33 H 0.7256 0.6185 -0.0273 0.038 Uiso 1 1 calc R . .
C34 C 0.7784(3) 0.5629(2) 0.0728(2) 0.0299(8) Uani 1 1 d . . .
H34 H 0.6947 0.5397 0.0825 0.036 Uiso 1 1 calc R . .
C35 C 0.8834(3) 0.5497(2) 0.1247(2) 0.0246(8) Uani 1 1 d . . .
C36 C 1.0069(3) 0.5844(2) 0.1067(2) 0.0290(8) Uani 1 1 d . . .
H36 H 1.0789 0.5752 0.1396 0.035 Uiso 1 1 calc R . .
C37 C 1.0251(4) 0.6322(2) 0.0413(2) 0.0323(9) Uani 1 1 d . . .
H37 H 1.1086 0.6555 0.0312 0.039 Uiso 1 1 calc R . .
C38 C 0.8670(3) 0.4993(2) 0.1966(2) 0.0259(8) Uani 1 1 d . . .
C39 C 0.7943(3) 0.4112(2) 0.1787(2) 0.0298(8) Uani 1 1 d . . .
H39 H 0.7515 0.3866 0.1230 0.036 Uiso 1 1 calc R . .
C40 C 0.7840(3) 0.3594(3) 0.2417(3) 0.0356(9) Uani 1 1 d . . .
H40 H 0.7334 0.3011 0.2288 0.043 Uiso 1 1 calc R . .
C41 C 0.8494(4) 0.3947(3) 0.3239(3) 0.0427(10) Uani 1 1 d . . .
H41 H 0.8438 0.3596 0.3662 0.051 Uiso 1 1 calc R . .
C42 C 0.9230(4) 0.4817(3) 0.3438(3) 0.0383(10) Uani 1 1 d . . .
H42 H 0.9677 0.5048 0.3991 0.046 Uiso 1 1 calc R . .
C43 C 0.9301(3) 0.5349(2) 0.2810(2) 0.0285(8) Uani 1 1 d . . .
C44 C 0.9973(4) 0.6337(3) 0.3088(2) 0.0311(8) Uani 1 1 d . . .
C45 C 0.9194(5) 0.9005(4) 0.1438(4) 0.090(2) Uani 1 1 d . . .
H45 H 0.8470 0.8820 0.1714 0.108 Uiso 1 1 calc R . .
C46 C 0.9033(5) 0.9450(5) 0.0760(4) 0.097(2) Uani 1 1 d . . .
H46 H 0.8206 0.9546 0.0581 0.117 Uiso 1 1 calc R . .
C47 C 1.0065(4) 0.9744(3) 0.0358(3) 0.0474(11) Uani 1 1 d . . .
C48 C 1.1255(5) 0.9578(4) 0.0644(3) 0.0716(16) Uani 1 1 d . . .
H48 H 1.1997 0.9773 0.0391 0.086 Uiso 1 1 calc R . .
C49 C 1.1339(5) 0.9116(4) 0.1313(3) 0.0678(15) Uani 1 1 d . . .
H49 H 1.2152 0.8997 0.1493 0.081 Uiso 1 1 calc R . .
N1 N 1.0340(3) 0.8837(2) 0.1705(2) 0.0440(9) Uani 1 1 d . . .
O2 O 0.9086(2) 0.78976(17) 0.47094(17) 0.0343(6) Uani 1 1 d . . .
O1 O 0.9806(2) 0.68690(18) 0.53537(17) 0.0354(6) Uani 1 1 d . . .
O3 O 0.4310(2) 0.79028(17) 0.42900(17) 0.0372(6) Uani 1 1 d . . .
O4 O 0.3257(2) 0.76635(16) 0.54456(16) 0.0282(6) Uani 1 1 d . . .
O6 O 0.3712(3) 0.0566(2) 0.7608(2) 0.0584(8) Uani 1 1 d . . .
O5 O 0.5641(2) 0.12583(17) 0.73917(16) 0.0356(6) Uani 1 1 d . . .
O7 O 0.5932(2) 0.53413(19) 0.6461(2) 0.0477(8) Uani 1 1 d . . .
O8 O 1.1233(2) 0.89817(17) -0.37655(16) 0.0333(6) Uani 1 1 d . . .
O9 O 1.2119(2) 0.85822(17) -0.26202(17) 0.0337(6) Uani 1 1 d . . .
O10 O 0.6488(3) 0.93627(18) -0.36618(17) 0.0409(7) Uani 1 1 d . . .
O11 O 0.5323(2) 0.87546(19) -0.27298(18) 0.0416(7) Uani 1 1 d . . .
O12 O 0.9396(2) 0.69289(17) 0.28126(17) 0.0373(6) Uani 1 1 d . . .
O13 O 1.1012(3) 0.65293(18) 0.35695(17) 0.0409(7) Uani 1 1 d . . .
O14 O 0.8374(2) 0.73181(19) -0.10948(18) 0.0419(7) Uani 1 1 d . . .
O15 O 1.1797(2) 0.88660(16) 0.40550(16) 0.0246(5) Uani 1 1 d D . .
H15O H 1.143(3) 0.9275(19) 0.434(2) 0.037 Uiso 1 1 d D . .
O16 O 1.3945(2) 0.99524(16) 0.55743(16) 0.0263(5) Uani 1 1 d D . .
H16O H 1.352(3) 1.0386(18) 0.572(2) 0.039 Uiso 1 1 d D . .
O1W O 1.2289(3) 0.7483(2) 0.23195(19) 0.0505(7) Uani 1 1 d . . .
H1WA H 1.2410 0.7105 0.2640 0.076 Uiso 1 1 d R . .
H1WB H 1.2985 0.7864 0.2372 0.076 Uiso 1 1 d R . .
O2W O 0.8628(3) 0.8845(2) 0.3409(2) 0.0711(10) Uani 1 1 d . . .
H2WA H 0.8622 0.8393 0.3659 0.107 Uiso 1 1 d R . .
H2WB H 0.9017 0.9331 0.3769 0.107 Uiso 1 1 d R . .
O3W O 0.0000 0.0000 0.5000 0.135(3) Uani 1 2 d S . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cd1 O4 2.208(2) 1_655 ?
Cd1 O15 2.254(2) . ?
Cd1 O1 2.270(2) . ?
Cd1 O13 2.333(3) . ?
Cd1 O2 2.390(2) . ?
Cd1 O8 2.534(3) 1_556 ?
Cd1 C7 2.670(4) . ?
Cd1 Cd2 3.3805(4) . ?
Cd2 O12 2.135(2) . ?
Cd2 O15 2.172(2) . ?
Cd2 N1 2.201(3) . ?
Cd2 O1W 2.315(3) . ?
Cd2 O2W 2.435(3) . ?
Cd3 O16 2.272(2) 2_876 ?
Cd3 O10 2.284(2) 2_775 ?
Cd3 O15 2.282(2) . ?
Cd3 O3 2.286(2) 1_655 ?
Cd3 O16 2.297(3) . ?
Cd3 O5 2.349(3) 2_766 ?
Cd4 O11 2.187(2) 1_656 ?
Cd4 O16 2.221(2) . ?
Cd4 O9 2.252(2) 1_556 ?
Cd4 O6 2.306(3) 1_665 ?
Cd4 O4 2.496(2) 1_655 ?
Cd4 O8 2.533(2) 1_556 ?
Cd4 C29 2.737(3) 1_556 ?
C1 C6 1.379(5) . ?
C1 C2 1.384(4) . ?
C1 C7 1.492(5) . ?
C2 C3 1.372(5) . ?
C3 C4 1.396(5) . ?
C3 C8 1.503(4) . ?
C4 C5 1.392(4) . ?
C5 O7 1.369(4) . ?
C5 C6 1.387(5) . ?
C7 O1 1.261(4) . ?
C7 O2 1.257(4) . ?
C8 O3 1.244(4) . ?
C8 O4 1.275(4) . ?
C9 O7 1.401(4) . ?
C9 C10 1.510(5) . ?
C10 C15 1.369(5) . ?
C10 C11 1.383(5) . ?
C11 C12 1.393(5) . ?
C12 C13 1.378(5) . ?
C13 C14 1.391(5) . ?
C13 C16 1.491(4) . ?
C14 C15 1.377(5) . ?
C16 C17 1.393(5) . ?
C16 C21 1.394(5) . ?
C17 C18 1.372(5) . ?
C18 C19 1.377(6) . ?
C19 C20 1.371(6) . ?
C20 C21 1.394(5) . ?
C21 C22 1.513(5) . ?
C22 O6 1.244(4) . ?
C22 O5 1.256(4) . ?
C23 C24 1.383(4) . ?
C23 C28 1.390(4) . ?
C23 C29 1.494(5) . ?
C24 C25 1.382(5) . ?
C25 C26 1.389(5) . ?
C25 C30 1.507(4) . ?
C26 C27 1.388(4) . ?
C27 C28 1.376(5) . ?
C27 O14 1.385(4) . ?
C29 O9 1.257(4) . ?
C29 O8 1.270(4) . ?
C29 Cd4 2.737(3) 1_554 ?
C30 O10 1.249(4) . ?
C30 O11 1.257(4) . ?
C31 O14 1.425(4) . ?
C31 C32 1.509(5) . ?
C32 C33 1.371(5) . ?
C32 C37 1.387(5) . ?
C33 C34 1.385(5) . ?
C34 C35 1.389(4) . ?
C35 C36 1.391(5) . ?
C35 C38 1.491(4) . ?
C36 C37 1.378(5) . ?
C38 C39 1.389(5) . ?
C38 C43 1.400(5) . ?
C39 C40 1.382(5) . ?
C40 C41 1.380(6) . ?
C41 C42 1.380(5) . ?
C42 C43 1.392(5) . ?
C43 C44 1.503(5) . ?
C44 O13 1.250(4) . ?
C44 O12 1.264(4) . ?
C45 N1 1.316(6) . ?
C45 C46 1.384(6) . ?
C46 C47 1.347(7) . ?
C47 C48 1.366(6) . ?
C47 C47 1.500(7) 2_775 ?
C48 C49 1.379(6) . ?
C49 N1 1.305(6) . ?
O3 Cd3 2.286(2) 1_455 ?
O4 Cd1 2.208(2) 1_455 ?
O4 Cd4 2.496(2) 1_455 ?
O6 Cd4 2.306(3) 1_445 ?
O5 Cd3 2.349(3) 2_766 ?
O8 Cd1 2.534(3) 1_554 ?
O8 Cd4 2.533(2) 1_554 ?
O9 Cd4 2.252(2) 1_554 ?
O10 Cd3 2.284(2) 2_775 ?
O11 Cd4 2.187(2) 1_454 ?
O16 Cd3 2.272(2) 2_876 ?

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
O4 Cd1 O15 103.86(8) 1_655 . ?
O4 Cd1 O1 108.10(8) 1_655 . ?
O15 Cd1 O1 147.35(8) . . ?
O4 Cd1 O13 104.98(9) 1_655 . ?
O15 Cd1 O13 94.41(9) . . ?
O1 Cd1 O13 83.81(10) . . ?
O4 Cd1 O2 158.01(9) 1_655 . ?
O15 Cd1 O2 91.26(8) . . ?
O1 Cd1 O2 56.19(8) . . ?
O13 Cd1 O2 89.40(9) . . ?
O4 Cd1 O8 83.20(8) 1_655 1_556 ?
O15 Cd1 O8 92.05(8) . 1_556 ?
O1 Cd1 O8 85.29(9) . 1_556 ?
O13 Cd1 O8 168.00(9) . 1_556 ?
O2 Cd1 O8 80.35(8) . 1_556 ?
O4 Cd1 C7 134.61(10) 1_655 . ?
O15 Cd1 C7 119.30(9) . . ?
O1 Cd1 C7 28.11(9) . . ?
O13 Cd1 C7 86.06(10) . . ?
O2 Cd1 C7 28.08(9) . . ?
O8 Cd1 C7 81.95(9) 1_556 . ?
O4 Cd1 Cd2 130.31(6) 1_655 . ?
O15 Cd1 Cd2 39.30(6) . . ?
O1 Cd1 Cd2 116.59(6) . . ?
O13 Cd1 Cd2 61.57(6) . . ?
O2 Cd1 Cd2 71.12(6) . . ?
O8 Cd1 Cd2 119.81(5) 1_556 . ?
C7 Cd1 Cd2 93.97(7) . . ?
O12 Cd2 O15 116.99(9) . . ?
O12 Cd2 N1 117.27(11) . . ?
O15 Cd2 N1 125.64(11) . . ?
O12 Cd2 O1W 91.91(10) . . ?
O15 Cd2 O1W 87.77(9) . . ?
N1 Cd2 O1W 93.31(12) . . ?
O12 Cd2 O2W 81.98(11) . . ?
O15 Cd2 O2W 94.84(11) . . ?
N1 Cd2 O2W 89.66(12) . . ?
O1W Cd2 O2W 173.89(10) . . ?
O12 Cd2 Cd1 75.90(7) . . ?
O15 Cd2 Cd1 41.12(6) . . ?
N1 Cd2 Cd1 166.73(9) . . ?
O1W Cd2 Cd1 87.53(7) . . ?
O2W Cd2 Cd1 90.81(8) . . ?
O16 Cd3 O10 87.63(9) 2_876 2_775 ?
O16 Cd3 O15 166.05(9) 2_876 . ?
O10 Cd3 O15 88.63(9) 2_775 . ?
O16 Cd3 O3 97.41(8) 2_876 1_655 ?
O10 Cd3 O3 170.82(9) 2_775 1_655 ?
O15 Cd3 O3 88.21(8) . 1_655 ?
O16 Cd3 O16 79.26(10) 2_876 . ?
O10 Cd3 O16 95.68(9) 2_775 . ?
O15 Cd3 O16 87.74(8) . . ?
O3 Cd3 O16 92.81(8) 1_655 . ?
O16 Cd3 O5 92.16(9) 2_876 2_766 ?
O10 Cd3 O5 86.39(9) 2_775 2_766 ?
O15 Cd3 O5 101.02(9) . 2_766 ?
O3 Cd3 O5 85.75(9) 1_655 2_766 ?
O16 Cd3 O5 171.06(8) . 2_766 ?
O11 Cd4 O16 120.59(9) 1_656 . ?
O11 Cd4 O9 97.19(9) 1_656 1_556 ?
O16 Cd4 O9 142.12(8) . 1_556 ?
O11 Cd4 O6 94.52(11) 1_656 1_665 ?
O16 Cd4 O6 87.41(10) . 1_665 ?
O9 Cd4 O6 86.83(10) 1_556 1_665 ?
O11 Cd4 O4 94.15(9) 1_656 1_655 ?
O16 Cd4 O4 90.17(8) . 1_655 ?
O9 Cd4 O4 89.79(9) 1_556 1_655 ?
O6 Cd4 O4 171.02(9) 1_665 1_655 ?
O11 Cd4 O8 150.01(9) 1_656 1_556 ?
O16 Cd4 O8 88.59(8) . 1_556 ?
O9 Cd4 O8 54.49(8) 1_556 1_556 ?
O6 Cd4 O8 93.50(9) 1_665 1_556 ?
O4 Cd4 O8 77.79(8) 1_655 1_556 ?
O11 Cd4 C29 123.91(10) 1_656 1_556 ?
O16 Cd4 C29 115.49(9) . 1_556 ?
O9 Cd4 C29 27.01(8) 1_556 1_556 ?
O6 Cd4 C29 88.84(10) 1_665 1_556 ?
O4 Cd4 C29 84.39(9) 1_655 1_556 ?
O8 Cd4 C29 27.54(8) 1_556 1_556 ?
C6 C1 C2 119.9(3) . . ?
C6 C1 C7 120.3(3) . . ?
C2 C1 C7 119.8(3) . . ?
C3 C2 C1 120.3(3) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 C8 119.1(3) . . ?
C4 C3 C8 120.3(3) . . ?
C5 C4 C3 118.8(3) . . ?
O7 C5 C6 115.6(3) . . ?
O7 C5 C4 124.2(3) . . ?
C6 C5 C4 120.3(3) . . ?
C1 C6 C5 120.1(3) . . ?
O1 C7 O2 121.5(3) . . ?
O1 C7 C1 119.1(3) . . ?
O2 C7 C1 119.4(3) . . ?
O1 C7 Cd1 58.02(17) . . ?
O2 C7 Cd1 63.48(18) . . ?
C1 C7 Cd1 177.1(2) . . ?
O3 C8 O4 124.6(3) . . ?
O3 C8 C3 117.9(3) . . ?
O4 C8 C3 117.5(3) . . ?
O7 C9 C10 108.9(3) . . ?
C15 C10 C11 118.9(3) . . ?
C15 C10 C9 120.4(3) . . ?
C11 C10 C9 120.6(3) . . ?
C10 C11 C12 120.0(3) . . ?
C13 C12 C11 121.0(3) . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 C16 121.1(3) . . ?
C14 C13 C16 120.5(3) . . ?
C15 C14 C13 120.4(3) . . ?
C10 C15 C14 121.4(3) . . ?
C17 C16 C21 117.9(3) . . ?
C17 C16 C13 118.9(3) . . ?
C21 C16 C13 123.1(3) . . ?
C18 C17 C16 122.3(4) . . ?
C17 C18 C19 119.2(4) . . ?
C20 C19 C18 119.9(4) . . ?
C19 C20 C21 121.2(4) . . ?
C20 C21 C16 119.4(4) . . ?
C20 C21 C22 117.0(3) . . ?
C16 C21 C22 123.6(3) . . ?
O6 C22 O5 125.1(4) . . ?
O6 C22 C21 116.7(3) . . ?
O5 C22 C21 118.2(3) . . ?
C24 C23 C28 119.9(3) . . ?
C24 C23 C29 121.7(3) . . ?
C28 C23 C29 118.4(3) . . ?
C25 C24 C23 120.0(3) . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 C30 120.0(3) . . ?
C26 C25 C30 119.8(3) . . ?
C27 C26 C25 119.6(3) . . ?
C28 C27 O14 124.1(3) . . ?
C28 C27 C26 120.2(3) . . ?
O14 C27 C26 115.7(3) . . ?
C27 C28 C23 120.1(3) . . ?
O9 C29 O8 121.5(3) . . ?
O9 C29 C23 118.0(3) . . ?
O8 C29 C23 120.5(3) . . ?
O9 C29 Cd4 54.45(16) . 1_554 ?
O8 C29 Cd4 67.23(18) . 1_554 ?
C23 C29 Cd4 170.8(2) . 1_554 ?
O10 C30 O11 124.3(3) . . ?
O10 C30 C25 118.1(3) . . ?
O11 C30 C25 117.5(3) . . ?
O14 C31 C32 111.2(3) . . ?
C33 C32 C37 118.8(3) . . ?
C33 C32 C31 124.2(3) . . ?
C37 C32 C31 116.9(3) . . ?
C32 C33 C34 121.2(3) . . ?
C33 C34 C35 120.7(3) . . ?
C34 C35 C36 117.6(3) . . ?
C34 C35 C38 122.2(3) . . ?
C36 C35 C38 120.2(3) . . ?
C37 C36 C35 121.6(3) . . ?
C36 C37 C32 120.2(3) . . ?
C39 C38 C43 118.1(3) . . ?
C39 C38 C35 119.7(3) . . ?
C43 C38 C35 122.1(3) . . ?
C40 C39 C38 121.6(3) . . ?
C41 C40 C39 119.5(4) . . ?
C42 C41 C40 120.5(3) . . ?
C41 C42 C43 119.8(3) . . ?
C42 C43 C38 120.4(3) . . ?
C42 C43 C44 118.2(3) . . ?
C38 C43 C44 121.2(3) . . ?
O13 C44 O12 124.6(4) . . ?
O13 C44 C43 120.4(3) . . ?
O12 C44 C43 115.0(3) . . ?
N1 C45 C46 122.1(5) . . ?
C47 C46 C45 120.5(4) . . ?
C46 C47 C48 117.3(4) . . ?
C46 C47 C47 122.1(5) . 2_775 ?
C48 C47 C47 120.6(6) . 2_775 ?
C47 C48 C49 119.0(5) . . ?
N1 C49 C48 123.6(4) . . ?
C49 N1 C45 117.5(4) . . ?
C49 N1 Cd2 121.7(3) . . ?
C45 N1 Cd2 120.6(3) . . ?
C7 O2 Cd1 88.44(19) . . ?
C7 O1 Cd1 93.9(2) . . ?
C8 O3 Cd3 129.3(2) . 1_455 ?
C8 O4 Cd1 117.8(2) . 1_455 ?
C8 O4 Cd4 110.5(2) . 1_455 ?
Cd1 O4 Cd4 101.58(8) 1_455 1_455 ?
C22 O6 Cd4 123.2(3) . 1_445 ?
C22 O5 Cd3 134.7(2) . 2_766 ?
C5 O7 C9 118.2(2) . . ?
C29 O8 Cd1 117.2(2) . 1_554 ?
C29 O8 Cd4 85.22(18) . 1_554 ?
Cd1 O8 Cd4 92.15(8) 1_554 1_554 ?
C29 O9 Cd4 98.5(2) . 1_554 ?
C30 O10 Cd3 143.4(2) . 2_775 ?
C30 O11 Cd4 113.0(2) . 1_454 ?
C44 O12 Cd2 115.3(2) . . ?
C44 O13 Cd1 122.2(2) . . ?
C27 O14 C31 115.3(3) . . ?
Cd2 O15 Cd1 99.58(9) . . ?
Cd2 O15 Cd3 123.91(11) . . ?
Cd1 O15 Cd3 112.12(8) . . ?
Cd4 O16 Cd3 102.64(8) . 2_876 ?
Cd4 O16 Cd3 126.27(10) . . ?
Cd3 O16 Cd3 100.74(9) 2_876 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O13 0.85 2.33 2.939(4) 129.1 .
O2W H2WA O2 0.85 2.01 2.777(4) 150.3 .
O2W H2WA O12 0.85 2.52 3.007(4) 117.2 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.092
_database_code_depnum_ccdc_archive 'CCDC 981243'
data_added_by_encifer
#=============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name        'Jian-Fang Ma'
_publ_contact_author_address     
;
Department of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       majf247@yahoo.com
_publ_contact_author_fax         +86-431-85098620
_publ_contact_author_phone       +86-431-85098620
_publ_requested_journal          CrystEngComm

#=========================END

data_Compound-4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H70 Cd5 N24 O22'
_chemical_formula_sum            'C84 H70 Cd5 N24 O22'
_chemical_formula_weight         2329.64

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.014(5)
_cell_length_b                   13.170(5)
_cell_length_c                   14.7730(8)
_cell_angle_alpha                88.002(4)
_cell_angle_beta                 83.199(4)
_cell_angle_gamma                86.478(3)
_cell_volume                     2123.0(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6827
_cell_measurement_theta_min      2.7625
_cell_measurement_theta_max      29.1254

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1158
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7164
_exptl_absorpt_correction_T_max  0.7685
_exptl_absorpt_process_details   
; 
CrysAlis (Oxford Diffraction, 2006)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13159
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7462
_reflns_number_gt                6343
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

The distances of O1W---H1a and O1W---H1b were restrained to 0.87+-0.001 Å.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0335P)²+1.4685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7462
_refine_ls_number_parameters     622
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      2.135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.0000 0.0000 0.0223(2) Uani 1 2 d S . .
Cd2 Cd 0.21301(5) 0.09093(4) 0.15926(4) 0.02650(18) Uani 1 1 d . . .
Cd3 Cd 0.56407(5) -0.30943(4) 0.31689(4) 0.03127(19) Uani 1 1 d . . .
C1 C 0.4800(6) 0.3058(5) 0.0875(5) 0.0229(15) Uani 1 1 d . . .
C2 C 0.4792(6) 0.3822(5) 0.1494(5) 0.0232(16) Uani 1 1 d . . .
H2 H 0.4265 0.3806 0.2034 0.028 Uiso 1 1 calc R . .
C3 C 0.5567(6) 0.4609(5) 0.1310(5) 0.0233(16) Uani 1 1 d . . .
C4 C 0.6353(7) 0.4634(5) 0.0512(5) 0.0283(17) Uani 1 1 d . . .
H4 H 0.6869 0.5167 0.0387 0.034 Uiso 1 1 calc R . .
C5 C 0.6372(7) 0.3863(5) -0.0102(5) 0.0271(17) Uani 1 1 d . . .
C6 C 0.5590(6) 0.3084(5) 0.0072(5) 0.0266(16) Uani 1 1 d . . .
H6 H 0.5591 0.2576 -0.0350 0.032 Uiso 1 1 calc R . .
C7 C 0.3992(6) 0.2201(5) 0.1064(5) 0.0239(16) Uani 1 1 d . . .
C8 C 0.5555(7) 0.5427(5) 0.1987(5) 0.0274(17) Uani 1 1 d . . .
C9 C 0.7316(8) 0.3098(6) -0.1445(6) 0.042(2) Uani 1 1 d . . .
H9A H 0.6529 0.2985 -0.1645 0.050 Uiso 1 1 calc R . .
H9B H 0.7580 0.2492 -0.1112 0.050 Uiso 1 1 calc R . .
C10 C 0.8231(7) 0.3287(6) -0.2259(6) 0.0344(19) Uani 1 1 d . . .
C11 C 0.7994(7) 0.4026(6) -0.2899(6) 0.037(2) Uani 1 1 d . . .
H11 H 0.7313 0.4476 -0.2787 0.045 Uiso 1 1 calc R . .
C12 C 0.8747(7) 0.4111(6) -0.3705(6) 0.0330(18) Uani 1 1 d . . .
H12 H 0.8574 0.4625 -0.4127 0.040 Uiso 1 1 calc R . .
C13 C 0.9760(6) 0.3444(5) -0.3898(5) 0.0281(17) Uani 1 1 d . . .
C14 C 1.0014(7) 0.2729(6) -0.3235(6) 0.037(2) Uani 1 1 d . . .
H14 H 1.0707 0.2290 -0.3338 0.044 Uiso 1 1 calc R . .
C15 C 0.9267(8) 0.2649(6) -0.2422(6) 0.040(2) Uani 1 1 d . . .
H15 H 0.9463 0.2164 -0.1983 0.048 Uiso 1 1 calc R . .
C16 C 1.0469(7) 0.3444(5) -0.4813(5) 0.0281(17) Uani 1 1 d . . .
C17 C 0.9862(7) 0.3639(6) -0.5572(6) 0.0364(19) Uani 1 1 d . . .
H17 H 0.9029 0.3828 -0.5489 0.044 Uiso 1 1 calc R . .
C18 C 1.0444(8) 0.3565(6) -0.6446(6) 0.041(2) Uani 1 1 d . . .
H18 H 1.0012 0.3715 -0.6943 0.050 Uiso 1 1 calc R . .
C19 C 1.1669(8) 0.3269(6) -0.6580(6) 0.043(2) Uani 1 1 d . . .
H19 H 1.2068 0.3199 -0.7167 0.052 Uiso 1 1 calc R . .
C20 C 1.2293(8) 0.3078(6) -0.5838(6) 0.040(2) Uani 1 1 d . . .
H20 H 1.3122 0.2879 -0.5927 0.048 Uiso 1 1 calc R . .
C21 C 1.1716(7) 0.3175(5) -0.4957(6) 0.0289(17) Uani 1 1 d . . .
C22 C 1.2506(7) 0.3053(6) -0.4204(6) 0.0330(19) Uani 1 1 d . . .
C23 C 0.2380(6) -0.1108(5) -0.0718(5) 0.0264(16) Uani 1 1 d . . .
C24 C 0.2814(6) -0.1610(5) -0.1573(5) 0.0247(16) Uani 1 1 d . . .
C25 C 0.3727(7) -0.1254(6) -0.2189(6) 0.0340(19) Uani 1 1 d . . .
H25 H 0.4120 -0.0681 -0.2059 0.041 Uiso 1 1 calc R . .
C26 C 0.4073(7) -0.1737(6) -0.3001(6) 0.0360(19) Uani 1 1 d . . .
H26 H 0.4705 -0.1496 -0.3411 0.043 Uiso 1 1 calc R . .
C27 C 0.3479(6) -0.2575(6) -0.3205(5) 0.0277(17) Uani 1 1 d . . .
C28 C 0.2581(7) -0.2949(6) -0.2583(6) 0.037(2) Uani 1 1 d . . .
H28 H 0.2193 -0.3526 -0.2711 0.045 Uiso 1 1 calc R . .
C29 C 0.2252(7) -0.2473(6) -0.1772(6) 0.037(2) Uani 1 1 d . . .
H29 H 0.1646 -0.2734 -0.1351 0.045 Uiso 1 1 calc R . .
C30 C 0.4398(7) -0.2670(6) -0.4809(5) 0.0337(18) Uani 1 1 d . . .
H30 H 0.4715 -0.2030 -0.4852 0.040 Uiso 1 1 calc R . .
C31 C 0.3898(7) -0.4135(6) -0.5138(6) 0.0342(19) Uani 1 1 d . . .
H31 H 0.3806 -0.4708 -0.5467 0.041 Uiso 1 1 calc R . .
C32 C 0.3476(7) -0.4013(6) -0.4258(6) 0.0337(18) Uani 1 1 d . . .
H32 H 0.3053 -0.4476 -0.3869 0.040 Uiso 1 1 calc R . .
C33 C 0.3757(6) -0.0922(5) 0.2827(5) 0.0242(16) Uani 1 1 d . . .
C34 C 0.3017(6) -0.0794(5) 0.3717(5) 0.0250(16) Uani 1 1 d . . .
C35 C 0.3013(8) 0.0087(6) 0.4177(6) 0.047(2) Uani 1 1 d . . .
H35 H 0.3482 0.0610 0.3920 0.056 Uiso 1 1 calc R . .
C36 C 0.2332(8) 0.0221(6) 0.5014(6) 0.046(2) Uani 1 1 d . . .
H36 H 0.2344 0.0826 0.5317 0.055 Uiso 1 1 calc R . .
C37 C 0.1639(6) -0.0543(5) 0.5393(5) 0.0269(16) Uani 1 1 d . . .
C38 C 0.1606(8) -0.1418(6) 0.4938(6) 0.042(2) Uani 1 1 d . . .
H38 H 0.1117 -0.1931 0.5190 0.050 Uiso 1 1 calc R . .
C39 C 0.2301(8) -0.1548(6) 0.4101(6) 0.039(2) Uani 1 1 d . . .
H39 H 0.2282 -0.2152 0.3796 0.047 Uiso 1 1 calc R . .
C40 C -0.0115(7) -0.0821(6) 0.6581(6) 0.0345(19) Uani 1 1 d . . .
H40 H -0.0532 -0.1242 0.6247 0.041 Uiso 1 1 calc R . .
C41 C 0.0393(7) 0.0045(6) 0.7659(5) 0.0336(18) Uani 1 1 d . . .
H41 H 0.0381 0.0340 0.8223 0.040 Uiso 1 1 calc R . .
C42 C 0.1278(7) 0.0135(6) 0.6956(5) 0.0316(18) Uani 1 1 d . . .
H42 H 0.1977 0.0499 0.6942 0.038 Uiso 1 1 calc R . .
N1 N 0.2986(5) -0.0500(4) -0.0249(4) 0.0280(14) Uani 1 1 d . . .
N2 N 0.2165(5) -0.0241(5) 0.0473(4) 0.0303(15) Uani 1 1 d . . .
N3 N 0.1146(6) -0.0671(5) 0.0436(5) 0.0364(16) Uani 1 1 d . . .
N4 N 0.1253(6) -0.1221(5) -0.0308(5) 0.0343(16) Uani 1 1 d . . .
N5 N 0.3797(5) -0.3061(4) -0.4047(4) 0.0277(14) Uani 1 1 d . . .
N6 N 0.4483(6) -0.3296(5) -0.5482(5) 0.0348(16) Uani 1 1 d . . .
N7 N 0.3655(5) -0.0287(4) 0.2120(4) 0.0262(14) Uani 1 1 d . . .
N8 N 0.4514(5) -0.0645(4) 0.1460(4) 0.0255(14) Uani 1 1 d . . .
N9 N 0.5104(6) -0.1440(5) 0.1759(4) 0.0292(14) Uani 1 1 d . . .
N10 N 0.4651(6) -0.1637(4) 0.2629(4) 0.0281(14) Uani 1 1 d . . .
N11 N 0.0949(5) -0.0415(4) 0.6266(4) 0.0267(14) Uani 1 1 d . . .
N12 N -0.0491(5) -0.0549(5) 0.7417(5) 0.0313(15) Uani 1 1 d . . .
O1 O 0.4044(4) 0.1485(3) 0.0515(4) 0.0295(12) Uani 1 1 d . . .
O2 O 0.3242(5) 0.2213(4) 0.1774(4) 0.0348(13) Uani 1 1 d . . .
O3 O 0.4953(5) 0.5341(4) 0.2743(4) 0.0418(14) Uani 1 1 d . . .
O4 O 0.6162(6) 0.6193(4) 0.1775(4) 0.0525(17) Uani 1 1 d . . .
O5 O 1.3140(5) 0.2235(4) -0.4114(4) 0.0423(15) Uani 1 1 d . . .
O6 O 1.2585(5) 0.3795(4) -0.3721(4) 0.0421(14) Uani 1 1 d . . .
O7 O 0.7198(5) 0.3935(4) -0.0871(4) 0.0403(14) Uani 1 1 d . . .
O1W O 0.0934(5) 0.1973(4) 0.0766(5) 0.0529(17) Uani 1 1 d D . .
H1A H 0.0202 0.1707 0.0609 0.079 Uiso 1 1 d RD . .
H1B H 0.1070 0.2524 0.0688 0.079 Uiso 1 1 d RD . .
O2W O 1.1236(10) 0.4742(9) -0.2100(10) 0.142(5) Uani 1 1 d . . .
O3WA O 0.191(2) 0.301(3) -0.0689(18) 0.196(17) Uani 0.50 1 d P . .
O3WB O 0.208(4) 0.198(3) -0.126(3) 0.106(13) Uiso 0.25 1 d P . .
O3WC O 0.240(3) 0.190(2) -0.201(2) 0.072(8) Uiso 0.25 1 d P . .
O4WA O 0.092(2) 0.4232(17) 0.1131(17) 0.143(9) Uani 0.50 1 d P . .
O4WB O 0.034(4) 0.537(4) 0.064(3) 0.28(2) Uiso 0.50 1 d P . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cd1 O1 2.274(5) . ?
Cd1 O1 2.274(5) 2_655 ?
Cd1 N8 2.306(6) . ?
Cd1 N8 2.306(6) 2_655 ?
Cd1 N1 2.424(6) 2_655 ?
Cd1 N1 2.424(6) . ?
Cd2 O2 2.211(5) . ?
Cd2 N12 2.248(6) 2_556 ?
Cd2 N2 2.277(6) . ?
Cd2 O1W 2.285(6) . ?
Cd2 N7 2.410(6) . ?
Cd2 O1 2.621(5) . ?
Cd3 N6 2.251(7) 1_556 ?
Cd3 O4 2.290(6) 1_545 ?
Cd3 N10 2.313(6) . ?
Cd3 O6 2.332(6) 2_755 ?
Cd3 O3 2.369(5) 1_545 ?
Cd3 O5 2.403(6) 2_755 ?
Cd3 C8 2.674(7) 1_545 ?
Cd3 C22 2.695(8) 2_755 ?
C1 C2 1.382(10) . ?
C1 C6 1.386(10) . ?
C1 C7 1.479(10) . ?
C2 C3 1.382(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(10) . ?
C3 C8 1.493(10) . ?
C4 C5 1.382(10) . ?
C4 H4 0.9300 . ?
C5 O7 1.373(9) . ?
C5 C6 1.378(10) . ?
C6 H6 0.9300 . ?
C7 O2 1.255(9) . ?
C7 O1 1.259(8) . ?
C8 O3 1.235(9) . ?
C8 O4 1.254(9) . ?
C8 Cd3 2.674(7) 1_565 ?
C9 O7 1.405(9) . ?
C9 C10 1.498(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.368(12) . ?
C10 C15 1.377(11) . ?
C11 C12 1.373(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(11) . ?
C13 C16 1.479(10) . ?
C14 C15 1.378(11) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.380(11) . ?
C16 C21 1.390(10) . ?
C17 C18 1.376(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.491(12) . ?
C22 O6 1.243(10) . ?
C22 O5 1.258(9) . ?
C22 Cd3 2.695(8) 2_755 ?
C23 N4 1.330(9) . ?
C23 N1 1.334(9) . ?
C23 C24 1.461(10) . ?
C24 C25 1.368(11) . ?
C24 C29 1.384(10) . ?
C25 C26 1.380(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(11) . ?
C27 N5 1.416(9) . ?
C28 C29 1.372(11) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 N6 1.305(10) . ?
C30 N5 1.339(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.339(11) . ?
C31 N6 1.366(10) . ?
C31 H31 0.9300 . ?
C32 N5 1.380(9) . ?
C32 H32 0.9300 . ?
C33 N7 1.326(9) . ?
C33 N10 1.335(9) . ?
C33 C34 1.472(10) . ?
C34 C35 1.365(11) . ?
C34 C39 1.371(10) . ?
C35 C36 1.379(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.364(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.358(11) . ?
C37 N11 1.427(9) . ?
C38 C39 1.386(11) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 N12 1.310(10) . ?
C40 N11 1.344(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.345(11) . ?
C41 N12 1.373(10) . ?
C41 H41 0.9300 . ?
C42 N11 1.366(10) . ?
C42 H42 0.9300 . ?
N1 N2 1.353(8) . ?
N2 N3 1.296(9) . ?
N3 N4 1.327(9) . ?
N6 Cd3 2.251(7) 1_554 ?
N7 N8 1.351(8) . ?
N8 N9 1.291(8) . ?
N9 N10 1.344(8) . ?
N12 Cd2 2.248(6) 2_556 ?
O3 Cd3 2.369(5) 1_565 ?
O4 Cd3 2.290(6) 1_565 ?
O5 Cd3 2.403(6) 2_755 ?
O6 Cd3 2.332(6) 2_755 ?
O1W H1A 0.9543 . ?
O1W H1B 0.7523 . ?
O3WA O3WB 1.60(5) . ?
O3WB O3WC 1.13(5) . ?
O4WA O4WB 1.76(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.0(2) . 2_655 ?
O1 Cd1 N8 86.26(19) . . ?
O1 Cd1 N8 93.74(19) 2_655 . ?
O1 Cd1 N8 93.74(19) . 2_655 ?
O1 Cd1 N8 86.26(19) 2_655 2_655 ?
N8 Cd1 N8 180.0(3) . 2_655 ?
O1 Cd1 N1 93.61(19) . 2_655 ?
O1 Cd1 N1 86.39(19) 2_655 2_655 ?
N8 Cd1 N1 95.2(2) . 2_655 ?
N8 Cd1 N1 84.8(2) 2_655 2_655 ?
O1 Cd1 N1 86.39(19) . . ?
O1 Cd1 N1 93.61(19) 2_655 . ?
N8 Cd1 N1 84.8(2) . . ?
N8 Cd1 N1 95.2(2) 2_655 . ?
N1 Cd1 N1 180.0(3) 2_655 . ?
O2 Cd2 N12 121.8(2) . 2_556 ?
O2 Cd2 N2 133.4(2) . . ?
N12 Cd2 N2 104.7(2) 2_556 . ?
O2 Cd2 O1W 88.3(2) . . ?
N12 Cd2 O1W 90.7(2) 2_556 . ?
N2 Cd2 O1W 87.7(2) . . ?
O2 Cd2 N7 92.0(2) . . ?
N12 Cd2 N7 100.5(2) 2_556 . ?
N2 Cd2 N7 82.4(2) . . ?
O1W Cd2 N7 166.6(2) . . ?
O2 Cd2 O1 53.04(17) . . ?
N12 Cd2 O1 174.78(19) 2_556 . ?
N2 Cd2 O1 80.43(19) . . ?
O1W Cd2 O1 88.3(2) . . ?
N7 Cd2 O1 81.20(18) . . ?
N6 Cd3 O4 143.1(2) 1_556 1_545 ?
N6 Cd3 N10 99.3(2) 1_556 . ?
O4 Cd3 N10 96.0(2) 1_545 . ?
N6 Cd3 O6 93.5(2) 1_556 2_755 ?
O4 Cd3 O6 92.3(2) 1_545 2_755 ?
N10 Cd3 O6 145.9(2) . 2_755 ?
N6 Cd3 O3 87.7(2) 1_556 1_545 ?
O4 Cd3 O3 55.4(2) 1_545 1_545 ?
N10 Cd3 O3 116.1(2) . 1_545 ?
O6 Cd3 O3 95.8(2) 2_755 1_545 ?
N6 Cd3 O5 81.2(2) 1_556 2_755 ?
O4 Cd3 O5 130.4(2) 1_545 2_755 ?
N10 Cd3 O5 95.9(2) . 2_755 ?
O6 Cd3 O5 54.94(19) 2_755 2_755 ?
O3 Cd3 O5 147.5(2) 1_545 2_755 ?
N6 Cd3 C8 115.2(2) 1_556 1_545 ?
O4 Cd3 C8 27.9(2) 1_545 1_545 ?
N10 Cd3 C8 108.4(2) . 1_545 ?
O6 Cd3 C8 94.1(2) 2_755 1_545 ?
O3 Cd3 C8 27.5(2) 1_545 1_545 ?
O5 Cd3 C8 147.0(2) 2_755 1_545 ?
N6 Cd3 C22 84.0(2) 1_556 2_755 ?
O4 Cd3 C22 114.8(2) 1_545 2_755 ?
N10 Cd3 C22 123.0(2) . 2_755 ?
O6 Cd3 C22 27.4(2) 2_755 2_755 ?
O3 Cd3 C22 121.0(2) 1_545 2_755 ?
O5 Cd3 C22 27.8(2) 2_755 2_755 ?
C8 Cd3 C22 121.4(2) 1_545 2_755 ?
C2 C1 C6 119.7(6) . . ?
C2 C1 C7 120.9(7) . . ?
C6 C1 C7 119.4(6) . . ?
C1 C2 C3 120.1(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.2(7) . . ?
C4 C3 C8 120.2(7) . . ?
C2 C3 C8 119.6(7) . . ?
C3 C4 C5 119.7(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
O7 C5 C6 123.7(7) . . ?
O7 C5 C4 116.0(6) . . ?
C6 C5 C4 120.3(7) . . ?
C5 C6 C1 120.0(7) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O2 C7 O1 121.0(7) . . ?
O2 C7 C1 118.6(6) . . ?
O1 C7 C1 120.4(7) . . ?
O3 C8 O4 121.1(7) . . ?
O3 C8 C3 119.8(7) . . ?
O4 C8 C3 119.1(7) . . ?
O3 C8 Cd3 62.4(4) . 1_565 ?
O4 C8 Cd3 58.7(4) . 1_565 ?
C3 C8 Cd3 177.4(5) . 1_565 ?
O7 C9 C10 110.3(6) . . ?
O7 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
O7 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C15 118.7(8) . . ?
C11 C10 C9 120.7(7) . . ?
C15 C10 C9 120.2(8) . . ?
C10 C11 C12 121.0(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 121.0(7) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 117.5(7) . . ?
C14 C13 C16 121.4(7) . . ?
C12 C13 C16 120.9(7) . . ?
C13 C14 C15 121.6(7) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C10 C15 C14 120.2(8) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C21 117.6(7) . . ?
C17 C16 C13 119.2(7) . . ?
C21 C16 C13 123.0(7) . . ?
C18 C17 C16 122.4(8) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C19 C18 C17 119.5(8) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 119.1(8) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 121.4(8) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 119.9(8) . . ?
C20 C21 C22 116.9(7) . . ?
C16 C21 C22 123.0(7) . . ?
O6 C22 O5 121.8(8) . . ?
O6 C22 C21 118.4(7) . . ?
O5 C22 C21 119.6(7) . . ?
O6 C22 Cd3 59.8(4) . 2_755 ?
O5 C22 Cd3 63.1(4) . 2_755 ?
C21 C22 Cd3 164.5(5) . 2_755 ?
N4 C23 N1 111.0(6) . . ?
N4 C23 C24 121.0(6) . . ?
N1 C23 C24 128.0(6) . . ?
C25 C24 C29 118.8(7) . . ?
C25 C24 C23 123.1(7) . . ?
C29 C24 C23 118.1(7) . . ?
C24 C25 C26 120.8(7) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 119.8(7) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 119.7(7) . . ?
C28 C27 N5 119.7(7) . . ?
C26 C27 N5 120.6(7) . . ?
C27 C28 C29 120.1(7) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.7(8) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
N6 C30 N5 111.9(7) . . ?
N6 C30 H30 124.0 . . ?
N5 C30 H30 124.0 . . ?
C32 C31 N6 110.3(7) . . ?
C32 C31 H31 124.8 . . ?
N6 C31 H31 124.8 . . ?
C31 C32 N5 105.8(7) . . ?
C31 C32 H32 127.1 . . ?
N5 C32 H32 127.1 . . ?
N7 C33 N10 110.8(6) . . ?
N7 C33 C34 123.2(6) . . ?
N10 C33 C34 125.9(7) . . ?
C35 C34 C39 118.2(7) . . ?
C35 C34 C33 120.7(7) . . ?
C39 C34 C33 121.1(7) . . ?
C34 C35 C36 121.6(7) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 119.4(7) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C38 C37 C36 120.0(7) . . ?
C38 C37 N11 120.4(7) . . ?
C36 C37 N11 119.6(7) . . ?
C37 C38 C39 120.1(7) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 120.6(7) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
N12 C40 N11 111.5(7) . . ?
N12 C40 H40 124.2 . . ?
N11 C40 H40 124.2 . . ?
C42 C41 N12 109.6(7) . . ?
C42 C41 H41 125.2 . . ?
N12 C41 H41 125.2 . . ?
C41 C42 N11 106.5(7) . . ?
C41 C42 H42 126.7 . . ?
N11 C42 H42 126.7 . . ?
C23 N1 N2 103.7(6) . . ?
C23 N1 Cd1 144.5(5) . . ?
N2 N1 Cd1 109.8(4) . . ?
N3 N2 N1 110.5(6) . . ?
N3 N2 Cd2 115.3(5) . . ?
N1 N2 Cd2 133.6(5) . . ?
N2 N3 N4 108.7(6) . . ?
N3 N4 C23 106.1(6) . . ?
C30 N5 C32 106.5(6) . . ?
C30 N5 C27 127.2(6) . . ?
C32 N5 C27 126.2(7) . . ?
C30 N6 C31 105.4(7) . . ?
C30 N6 Cd3 125.3(6) . 1_554 ?
C31 N6 Cd3 128.5(5) . 1_554 ?
C33 N7 N8 104.7(6) . . ?
C33 N7 Cd2 137.6(5) . . ?
N8 N7 Cd2 114.8(4) . . ?
N9 N8 N7 110.2(6) . . ?
N9 N8 Cd1 121.2(4) . . ?
N7 N8 Cd1 128.6(4) . . ?
N8 N9 N10 108.8(6) . . ?
C33 N10 N9 105.6(6) . . ?
C33 N10 Cd3 144.7(5) . . ?
N9 N10 Cd3 109.7(4) . . ?
C40 N11 C42 106.8(6) . . ?
C40 N11 C37 127.6(7) . . ?
C42 N11 C37 125.5(6) . . ?
C40 N12 C41 105.6(6) . . ?
C40 N12 Cd2 133.3(5) . 2_556 ?
C41 N12 Cd2 121.1(5) . 2_556 ?
C7 O1 Cd1 147.9(5) . . ?
C7 O1 Cd2 83.1(4) . . ?
Cd1 O1 Cd2 104.03(18) . . ?
C7 O2 Cd2 102.5(4) . . ?
C8 O3 Cd3 90.1(4) . 1_565 ?
C8 O4 Cd3 93.3(5) . 1_565 ?
C22 O5 Cd3 89.1(5) . 2_755 ?
C22 O6 Cd3 92.8(5) . 2_755 ?
C5 O7 C9 116.2(6) . . ?
Cd2 O1W H1A 116.4 . . ?
Cd2 O1W H1B 120.5 . . ?
H1A O1W H1B 122.5 . . ?
O3WC O3WB O3WA 128(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.1(11) . . . . ?
C7 C1 C2 C3 179.1(6) . . . . ?
C1 C2 C3 C4 -0.2(11) . . . . ?
C1 C2 C3 C8 -179.7(6) . . . . ?
C2 C3 C4 C5 -0.6(11) . . . . ?
C8 C3 C4 C5 178.8(7) . . . . ?
C3 C4 C5 O7 -178.8(7) . . . . ?
C3 C4 C5 C6 1.5(12) . . . . ?
O7 C5 C6 C1 178.7(7) . . . . ?
C4 C5 C6 C1 -1.6(11) . . . . ?
C2 C1 C6 C5 0.8(11) . . . . ?
C7 C1 C6 C5 -178.2(6) . . . . ?
C2 C1 C7 O2 4.3(10) . . . . ?
C6 C1 C7 O2 -176.7(7) . . . . ?
C2 C1 C7 O1 -176.9(6) . . . . ?
C6 C1 C7 O1 2.1(10) . . . . ?
C4 C3 C8 O3 -171.9(7) . . . . ?
C2 C3 C8 O3 7.6(11) . . . . ?
C4 C3 C8 O4 8.1(11) . . . . ?
C2 C3 C8 O4 -172.4(7) . . . . ?
C4 C3 C8 Cd3 -26(12) . . . 1_565 ?
C2 C3 C8 Cd3 153(11) . . . 1_565 ?
O7 C9 C10 C11 -67.2(11) . . . . ?
O7 C9 C10 C15 119.5(9) . . . . ?
C15 C10 C11 C12 2.3(13) . . . . ?
C9 C10 C11 C12 -171.1(8) . . . . ?
C10 C11 C12 C13 0.8(13) . . . . ?
C11 C12 C13 C14 -3.1(12) . . . . ?
C11 C12 C13 C16 171.4(8) . . . . ?
C12 C13 C14 C15 2.4(12) . . . . ?
C16 C13 C14 C15 -172.0(8) . . . . ?
C11 C10 C15 C14 -3.0(13) . . . . ?
C9 C10 C15 C14 170.4(8) . . . . ?
C13 C14 C15 C10 0.6(13) . . . . ?
C14 C13 C16 C17 139.1(8) . . . . ?
C12 C13 C16 C17 -35.2(11) . . . . ?
C14 C13 C16 C21 -35.5(11) . . . . ?
C12 C13 C16 C21 150.2(8) . . . . ?
C21 C16 C17 C18 0.7(12) . . . . ?
C13 C16 C17 C18 -174.3(7) . . . . ?
C16 C17 C18 C19 1.2(13) . . . . ?
C17 C18 C19 C20 -1.6(13) . . . . ?
C18 C19 C20 C21 0.1(13) . . . . ?
C19 C20 C21 C16 1.8(12) . . . . ?
C19 C20 C21 C22 -173.9(7) . . . . ?
C17 C16 C21 C20 -2.2(11) . . . . ?
C13 C16 C21 C20 172.5(7) . . . . ?
C17 C16 C21 C22 173.3(7) . . . . ?
C13 C16 C21 C22 -12.0(11) . . . . ?
C20 C21 C22 O6 116.2(8) . . . . ?
C16 C21 C22 O6 -59.4(10) . . . . ?
C20 C21 C22 O5 -58.6(10) . . . . ?
C16 C21 C22 O5 125.7(8) . . . . ?
C20 C21 C22 Cd3 37(2) . . . 2_755 ?
C16 C21 C22 Cd3 -138.5(18) . . . 2_755 ?
N4 C23 C24 C25 154.9(7) . . . . ?
N1 C23 C24 C25 -24.7(12) . . . . ?
N4 C23 C24 C29 -23.8(11) . . . . ?
N1 C23 C24 C29 156.6(8) . . . . ?
C29 C24 C25 C26 1.0(12) . . . . ?
C23 C24 C25 C26 -177.7(7) . . . . ?
C24 C25 C26 C27 1.2(13) . . . . ?
C25 C26 C27 C28 -2.5(12) . . . . ?
C25 C26 C27 N5 178.1(7) . . . . ?
C26 C27 C28 C29 1.7(12) . . . . ?
N5 C27 C28 C29 -178.9(7) . . . . ?
C27 C28 C29 C24 0.5(13) . . . . ?
C25 C24 C29 C28 -1.8(12) . . . . ?
C23 C24 C29 C28 176.9(7) . . . . ?
N6 C31 C32 N5 0.6(9) . . . . ?
N7 C33 C34 C35 -56.1(11) . . . . ?
N10 C33 C34 C35 120.1(9) . . . . ?
N7 C33 C34 C39 123.0(8) . . . . ?
N10 C33 C34 C39 -60.8(11) . . . . ?
C39 C34 C35 C36 1.2(14) . . . . ?
C33 C34 C35 C36 -179.7(9) . . . . ?
C34 C35 C36 C37 -0.2(16) . . . . ?
C35 C36 C37 C38 -1.3(14) . . . . ?
C35 C36 C37 N11 178.9(8) . . . . ?
C36 C37 C38 C39 1.8(14) . . . . ?
N11 C37 C38 C39 -178.5(8) . . . . ?
C35 C34 C39 C38 -0.7(13) . . . . ?
C33 C34 C39 C38 -179.9(8) . . . . ?
C37 C38 C39 C34 -0.7(14) . . . . ?
N12 C41 C42 N11 -0.4(9) . . . . ?
N4 C23 N1 N2 -0.3(8) . . . . ?
C24 C23 N1 N2 179.4(7) . . . . ?
N4 C23 N1 Cd1 160.1(6) . . . . ?
C24 C23 N1 Cd1 -20.2(14) . . . . ?
O1 Cd1 N1 C23 156.9(9) . . . . ?
O1 Cd1 N1 C23 -23.1(9) 2_655 . . . ?
N8 Cd1 N1 C23 -116.5(9) . . . . ?
N8 Cd1 N1 C23 63.5(9) 2_655 . . . ?
N1 Cd1 N1 C23 37(81) 2_655 . . . ?
O1 Cd1 N1 N2 -43.3(5) . . . . ?
O1 Cd1 N1 N2 136.7(5) 2_655 . . . ?
N8 Cd1 N1 N2 43.3(5) . . . . ?
N8 Cd1 N1 N2 -136.7(5) 2_655 . . . ?
N1 Cd1 N1 N2 -163(81) 2_655 . . . ?
C23 N1 N2 N3 0.4(8) . . . . ?
Cd1 N1 N2 N3 -167.6(5) . . . . ?
C23 N1 N2 Cd2 -170.6(5) . . . . ?
Cd1 N1 N2 Cd2 21.3(8) . . . . ?
O2 Cd2 N2 N3 -157.1(5) . . . . ?
N12 Cd2 N2 N3 18.5(6) 2_556 . . . ?
O1W Cd2 N2 N3 -71.7(5) . . . . ?
N7 Cd2 N2 N3 117.4(5) . . . . ?
O1 Cd2 N2 N3 -160.3(6) . . . . ?
O2 Cd2 N2 N1 13.6(8) . . . . ?
N12 Cd2 N2 N1 -170.8(6) 2_556 . . . ?
O1W Cd2 N2 N1 99.0(7) . . . . ?
N7 Cd2 N2 N1 -71.9(7) . . . . ?
O1 Cd2 N2 N1 10.4(6) . . . . ?
N1 N2 N3 N4 -0.4(9) . . . . ?
Cd2 N2 N3 N4 172.4(5) . . . . ?
N2 N3 N4 C23 0.2(9) . . . . ?
N1 C23 N4 N3 0.1(9) . . . . ?
C24 C23 N4 N3 -179.6(7) . . . . ?
N6 C30 N5 C32 -0.1(9) . . . . ?
N6 C30 N5 C27 -176.3(7) . . . . ?
C31 C32 N5 C30 -0.3(8) . . . . ?
C31 C32 N5 C27 175.9(7) . . . . ?
C28 C27 N5 C30 161.3(8) . . . . ?
C26 C27 N5 C30 -19.3(12) . . . . ?
C28 C27 N5 C32 -14.2(11) . . . . ?
C26 C27 N5 C32 165.2(7) . . . . ?
N5 C30 N6 C31 0.4(9) . . . . ?
N5 C30 N6 Cd3 -170.3(5) . . . 1_554 ?
C32 C31 N6 C30 -0.7(9) . . . . ?
C32 C31 N6 Cd3 169.7(5) . . . 1_554 ?
N10 C33 N7 N8 1.0(8) . . . . ?
C34 C33 N7 N8 177.6(6) . . . . ?
N10 C33 N7 Cd2 159.5(5) . . . . ?
C34 C33 N7 Cd2 -23.9(11) . . . . ?
O2 Cd2 N7 C33 113.4(7) . . . . ?
N12 Cd2 N7 C33 -9.4(7) 2_556 . . . ?
N2 Cd2 N7 C33 -113.0(7) . . . . ?
O1W Cd2 N7 C33 -155.8(8) . . . . ?
O1 Cd2 N7 C33 165.5(7) . . . . ?
O2 Cd2 N7 N8 -89.6(5) . . . . ?
N12 Cd2 N7 N8 147.6(5) 2_556 . . . ?
N2 Cd2 N7 N8 44.0(5) . . . . ?
O1W Cd2 N7 N8 1.3(12) . . . . ?
O1 Cd2 N7 N8 -37.4(5) . . . . ?
C33 N7 N8 N9 -0.7(8) . . . . ?
Cd2 N7 N8 N9 -164.9(4) . . . . ?
C33 N7 N8 Cd1 -179.3(5) . . . . ?
Cd2 N7 N8 Cd1 16.5(7) . . . . ?
O1 Cd1 N8 N9 -159.2(5) . . . . ?
O1 Cd1 N8 N9 20.8(5) 2_655 . . . ?
N8 Cd1 N8 N9 96(97) 2_655 . . . ?
N1 Cd1 N8 N9 -65.9(5) 2_655 . . . ?
N1 Cd1 N8 N9 114.1(5) . . . . ?
O1 Cd1 N8 N7 19.2(6) . . . . ?
O1 Cd1 N8 N7 -160.8(6) 2_655 . . . ?
N8 Cd1 N8 N7 -86(97) 2_655 . . . ?
N1 Cd1 N8 N7 112.5(6) 2_655 . . . ?
N1 Cd1 N8 N7 -67.5(6) . . . . ?
N7 N8 N9 N10 0.2(8) . . . . ?
Cd1 N8 N9 N10 178.9(4) . . . . ?
N7 C33 N10 N9 -0.9(8) . . . . ?
C34 C33 N10 N9 -177.4(7) . . . . ?
N7 C33 N10 Cd3 -176.8(6) . . . . ?
C34 C33 N10 Cd3 6.7(13) . . . . ?
N8 N9 N10 C33 0.4(8) . . . . ?
N8 N9 N10 Cd3 177.9(4) . . . . ?
N6 Cd3 N10 C33 3.5(9) 1_556 . . . ?
O4 Cd3 N10 C33 149.8(9) 1_545 . . . ?
O6 Cd3 N10 C33 -107.0(9) 2_755 . . . ?
O3 Cd3 N10 C33 95.5(9) 1_545 . . . ?
O5 Cd3 N10 C33 -78.5(9) 2_755 . . . ?
C8 Cd3 N10 C33 124.1(8) 1_545 . . . ?
C22 Cd3 N10 C33 -85.3(9) 2_755 . . . ?
N6 Cd3 N10 N9 -172.3(5) 1_556 . . . ?
O4 Cd3 N10 N9 -26.0(5) 1_545 . . . ?
O6 Cd3 N10 N9 77.2(6) 2_755 . . . ?
O3 Cd3 N10 N9 -80.2(5) 1_545 . . . ?
O5 Cd3 N10 N9 105.8(5) 2_755 . . . ?
C8 Cd3 N10 N9 -51.6(5) 1_545 . . . ?
C22 Cd3 N10 N9 98.9(5) 2_755 . . . ?
N12 C40 N11 C42 1.2(9) . . . . ?
N12 C40 N11 C37 179.6(7) . . . . ?
C41 C42 N11 C40 -0.5(8) . . . . ?
C41 C42 N11 C37 -178.9(7) . . . . ?
C38 C37 N11 C40 -30.1(12) . . . . ?
C36 C37 N11 C40 149.7(8) . . . . ?
C38 C37 N11 C42 148.0(8) . . . . ?
C36 C37 N11 C42 -32.2(12) . . . . ?
N11 C40 N12 C41 -1.4(9) . . . . ?
N11 C40 N12 Cd2 -179.1(5) . . . 2_556 ?
C42 C41 N12 C40 1.0(9) . . . . ?
C42 C41 N12 Cd2 179.2(5) . . . 2_556 ?
O2 C7 O1 Cd1 -99.7(10) . . . . ?
C1 C7 O1 Cd1 81.5(11) . . . . ?
O2 C7 O1 Cd2 5.8(7) . . . . ?
C1 C7 O1 Cd2 -173.0(6) . . . . ?
O1 Cd1 O1 C7 -142(100) 2_655 . . . ?
N8 Cd1 O1 C7 59.8(9) . . . . ?
N8 Cd1 O1 C7 -120.2(9) 2_655 . . . ?
N1 Cd1 O1 C7 -35.2(9) 2_655 . . . ?
N1 Cd1 O1 C7 144.8(9) . . . . ?
O1 Cd1 O1 Cd2 119(100) 2_655 . . . ?
N8 Cd1 O1 Cd2 -39.7(2) . . . . ?
N8 Cd1 O1 Cd2 140.3(2) 2_655 . . . ?
N1 Cd1 O1 Cd2 -134.7(2) 2_655 . . . ?
N1 Cd1 O1 Cd2 45.3(2) . . . . ?
O2 Cd2 O1 C7 -3.5(4) . . . . ?
N12 Cd2 O1 C7 7(2) 2_556 . . . ?
N2 Cd2 O1 C7 173.6(4) . . . . ?
O1W Cd2 O1 C7 85.7(4) . . . . ?
N7 Cd2 O1 C7 -102.7(4) . . . . ?
O2 Cd2 O1 Cd1 144.7(3) . . . . ?
N12 Cd2 O1 Cd1 155(2) 2_556 . . . ?
N2 Cd2 O1 Cd1 -38.2(2) . . . . ?
O1W Cd2 O1 Cd1 -126.1(2) . . . . ?
N7 Cd2 O1 Cd1 45.5(2) . . . . ?
O1 C7 O2 Cd2 -6.9(8) . . . . ?
C1 C7 O2 Cd2 171.9(5) . . . . ?
N12 Cd2 O2 C7 -175.3(4) 2_556 . . . ?
N2 Cd2 O2 C7 -0.3(6) . . . . ?
O1W Cd2 O2 C7 -85.5(5) . . . . ?
N7 Cd2 O2 C7 81.0(5) . . . . ?
O1 Cd2 O2 C7 3.6(4) . . . . ?
O4 C8 O3 Cd3 -1.7(8) . . . 1_565 ?
C3 C8 O3 Cd3 178.3(6) . . . 1_565 ?
O3 C8 O4 Cd3 1.7(8) . . . 1_565 ?
C3 C8 O4 Cd3 -178.3(6) . . . 1_565 ?
O6 C22 O5 Cd3 -12.0(8) . . . 2_755 ?
C21 C22 O5 Cd3 162.7(6) . . . 2_755 ?
O5 C22 O6 Cd3 12.4(8) . . . 2_755 ?
C21 C22 O6 Cd3 -162.3(6) . . . 2_755 ?
C6 C5 O7 C9 -7.1(11) . . . . ?
C4 C5 O7 C9 173.2(7) . . . . ?
C10 C9 O7 C5 179.2(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1B O3WA 0.75 2.22 2.659(19) 117.9 .
O1W H1B O4WA 0.75 2.36 3.04(3) 152.2 .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.088

#=========================END
_database_code_depnum_ccdc_archive 'CCDC 981244'
