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


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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_ym917sadp21n
_database_code_depnum_ccdc_archive 'CCDC 915238'
#TrackingRef 'KU002-1.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H76 N4 Zn'
_chemical_formula_weight         1062.74
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'
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   P2(1)/n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   10.725(2)
_cell_length_b                   15.113(3)
_cell_length_c                   35.434(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.85(3)
_cell_angle_gamma                90.00
_cell_volume                     5740(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    4365
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.65
_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8707
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30656
_diffrn_reflns_av_R_equivalents  0.2769
_diffrn_reflns_av_sigmaI/netI    0.4979
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11180
_reflns_number_gt                7667
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0333(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         11180
_refine_ls_number_parameters     651
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.3002
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_ref         0.2344
_refine_ls_wR_factor_gt          0.1779
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_restrained_S_all      0.740
_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 0.47039(7) 0.06279(6) 0.25383(2) 0.0605(4) Uani 1 1 d . . .
N1 N 0.6062(5) 0.1415(4) 0.27488(17) 0.0560(17) Uani 1 1 d . . .
N2 N 0.3610(5) 0.0957(4) 0.29681(15) 0.0489(16) Uani 1 1 d . . .
N3 N 0.3330(5) -0.0146(4) 0.23151(17) 0.0561(17) Uani 1 1 d . . .
N4 N 0.5797(5) 0.0274(4) 0.21093(16) 0.0536(17) Uani 1 1 d . . .
C1 C 0.7262(7) 0.1527(5) 0.2622(2) 0.056(2) Uani 1 1 d . . .
C2 C 0.7978(7) 0.2095(5) 0.2862(2) 0.064(2) Uani 1 1 d . . .
H2 H 0.8820 0.2267 0.2832 0.077 Uiso 1 1 calc R . .
C3 C 0.7226(6) 0.2346(5) 0.3146(2) 0.063(2) Uani 1 1 d . . .
H3 H 0.7438 0.2728 0.3351 0.075 Uiso 1 1 calc R . .
C4 C 0.6052(6) 0.1921(5) 0.3072(2) 0.057(2) Uani 1 1 d . . .
C5 C 0.5023(7) 0.1994(5) 0.3316(2) 0.058(2) Uani 1 1 d . . .
C6 C 0.3860(6) 0.1553(5) 0.3264(2) 0.059(2) Uani 1 1 d . . .
C7 C 0.2807(6) 0.1691(5) 0.3492(2) 0.060(2) Uani 1 1 d . . .
H7 H 0.2759 0.2075 0.3703 0.072 Uiso 1 1 calc R . .
C8 C 0.1874(7) 0.1158(5) 0.3344(2) 0.062(2) Uani 1 1 d . . .
H8 H 0.1059 0.1092 0.3438 0.074 Uiso 1 1 calc R . .
C9 C 0.2356(7) 0.0731(5) 0.3029(2) 0.058(2) Uani 1 1 d . . .
C10 C 0.1690(7) 0.0133(5) 0.2778(2) 0.057(2) Uani 1 1 d . . .
C11 C 0.2137(7) -0.0242(5) 0.2446(2) 0.056(2) Uani 1 1 d . . .
C12 C 0.1420(7) -0.0815(5) 0.2202(2) 0.058(2) Uani 1 1 d . . .
H12 H 0.0585 -0.1002 0.2237 0.070 Uiso 1 1 calc R . .
C13 C 0.2126(7) -0.1037(5) 0.1923(2) 0.063(2) Uani 1 1 d . . .
H13 H 0.1892 -0.1411 0.1717 0.075 Uiso 1 1 calc R . .
C14 C 0.3344(6) -0.0605(5) 0.1983(2) 0.054(2) Uani 1 1 d . . .
C15 C 0.4354(7) -0.0697(5) 0.1744(2) 0.060(2) Uani 1 1 d . . .
C16 C 0.5518(7) -0.0280(5) 0.1808(2) 0.059(2) Uani 1 1 d . . .
C17 C 0.6581(7) -0.0358(5) 0.1564(2) 0.063(2) Uani 1 1 d . . .
H17 H 0.6620 -0.0695 0.1339 0.075 Uiso 1 1 calc R . .
C18 C 0.7517(6) 0.0154(5) 0.1725(2) 0.059(2) Uani 1 1 d . . .
H18 H 0.8324 0.0252 0.1629 0.071 Uiso 1 1 calc R . .
C19 C 0.7035(8) 0.0505(5) 0.2062(2) 0.063(2) Uani 1 1 d . . .
C20 C 0.7719(6) 0.1113(5) 0.2297(2) 0.056(2) Uani 1 1 d . . .
C21 C 0.9011(7) 0.1289(5) 0.2201(2) 0.063(2) Uani 1 1 d . . .
C22 C 1.0064(7) 0.1445(5) 0.2110(2) 0.063(2) Uani 1 1 d . . .
C23 C 1.1352(3) 0.1641(3) 0.20269(16) 0.065(2) Uani 1 1 d G . .
C24 C 1.1847(5) 0.1341(3) 0.16925(14) 0.063(2) Uani 1 1 d G . .
H24 H 1.1355 0.0985 0.1524 0.075 Uiso 1 1 calc R . .
C25 C 1.3061(5) 0.1561(3) 0.16041(12) 0.067(2) Uani 1 1 d G . .
H25 H 1.3399 0.1356 0.1376 0.080 Uiso 1 1 calc R . .
C26 C 1.3781(3) 0.2082(3) 0.18501(17) 0.061(2) Uani 1 1 d GD . .
C27 C 1.3286(5) 0.2383(3) 0.21845(15) 0.066(2) Uani 1 1 d G . .
H27 H 1.3778 0.2739 0.2353 0.079 Uiso 1 1 calc R . .
C28 C 1.2072(5) 0.2162(3) 0.22729(12) 0.072(2) Uani 1 1 d G . .
H28 H 1.1734 0.2368 0.2501 0.086 Uiso 1 1 calc R . .
C29 C 1.5103(4) 0.2406(5) 0.17645(19) 0.067(2) Uani 1 1 d D . .
H29A H 1.5091 0.3060 0.1752 0.081 Uiso 1 1 calc R . .
H29B H 1.5672 0.2235 0.1978 0.081 Uiso 1 1 calc R . .
C30 C 1.5644(5) 0.2051(5) 0.13971(18) 0.072(2) Uani 1 1 d D . .
H30A H 1.5124 0.2257 0.1178 0.086 Uiso 1 1 calc R . .
H30B H 1.5628 0.1396 0.1399 0.086 Uiso 1 1 calc R . .
C31 C 1.6994(5) 0.2374(5) 0.13560(18) 0.063(2) Uani 1 1 d D . .
H31A H 1.7504 0.2176 0.1578 0.076 Uiso 1 1 calc R . .
H31B H 1.7002 0.3029 0.1353 0.076 Uiso 1 1 calc R . .
C32 C 1.7589(6) 0.2031(5) 0.09943(19) 0.078(3) Uani 1 1 d D . .
H32A H 1.7566 0.1376 0.0994 0.094 Uiso 1 1 calc R . .
H32B H 1.7091 0.2240 0.0772 0.094 Uiso 1 1 calc R . .
C33 C 1.8948(6) 0.2341(6) 0.0960(2) 0.097(3) Uani 1 1 d D . .
H33A H 1.8959 0.2995 0.0949 0.116 Uiso 1 1 calc R . .
H33B H 1.9429 0.2160 0.1190 0.116 Uiso 1 1 calc R . .
C34 C 1.9606(8) 0.1976(7) 0.0613(2) 0.135(4) Uani 1 1 d D . .
H34A H 1.9823 0.1354 0.0656 0.202 Uiso 1 1 calc R . .
H34B H 2.0368 0.2318 0.0573 0.202 Uiso 1 1 calc R . .
H34C H 1.9048 0.2025 0.0390 0.202 Uiso 1 1 calc R . .
C35 C 0.5190(4) 0.2571(4) 0.36691(14) 0.060(2) Uani 1 1 d G . .
C36 C 0.5400(4) 0.3474(5) 0.36350(14) 0.066(2) Uani 1 1 d G . .
H36 H 0.5436 0.3737 0.3392 0.079 Uiso 1 1 calc R . .
C37 C 0.5556(4) 0.3994(3) 0.3957(2) 0.068(2) Uani 1 1 d G . .
H37 H 0.5700 0.4612 0.3933 0.081 Uiso 1 1 calc R . .
C38 C 0.5503(4) 0.3611(4) 0.43122(16) 0.070(2) Uani 1 1 d GD . .
C39 C 0.5293(4) 0.2707(5) 0.43463(13) 0.071(2) Uani 1 1 d G . .
H39 H 0.5256 0.2445 0.4589 0.085 Uiso 1 1 calc R . .
C40 C 0.5136(4) 0.2187(3) 0.40247(19) 0.061(2) Uani 1 1 d G . .
H40 H 0.4993 0.1570 0.4048 0.074 Uiso 1 1 calc R . .
C41 C 0.5761(6) 0.4195(4) 0.46621(16) 0.073(2) Uani 1 1 d D . .
H41A H 0.5567 0.3852 0.4891 0.088 Uiso 1 1 calc R . .
H41B H 0.5194 0.4712 0.4650 0.088 Uiso 1 1 calc R . .
C42 C 0.7116(5) 0.4527(5) 0.4700(2) 0.085(3) Uani 1 1 d D . .
H42A H 0.7206 0.4909 0.4926 0.102 Uiso 1 1 calc R . .
H42B H 0.7303 0.4891 0.4476 0.102 Uiso 1 1 calc R . .
C43 C 0.8063(6) 0.3764(5) 0.4733(2) 0.087(3) Uani 1 1 d D . .
H43A H 0.7930 0.3368 0.4513 0.104 Uiso 1 1 calc R . .
H43B H 0.8913 0.4015 0.4718 0.104 Uiso 1 1 calc R . .
C44 C 0.8012(8) 0.3202(5) 0.5095(2) 0.094(3) Uani 1 1 d D . .
H44A H 0.7188 0.2907 0.5099 0.112 Uiso 1 1 calc R . .
H44B H 0.8654 0.2733 0.5083 0.112 Uiso 1 1 calc R . .
C45 C 0.8214(6) 0.3715(5) 0.5466(2) 0.090(3) Uani 1 1 d D . .
H45A H 0.8117 0.3308 0.5682 0.108 Uiso 1 1 calc R . .
H45B H 0.7575 0.4185 0.5483 0.108 Uiso 1 1 calc R . .
C46 C 0.9523(7) 0.4136(6) 0.5490(2) 0.116(3) Uani 1 1 d D . .
H46A H 1.0152 0.3682 0.5443 0.174 Uiso 1 1 calc R . .
H46B H 0.9673 0.4388 0.5742 0.174 Uiso 1 1 calc R . .
H46C H 0.9575 0.4605 0.5300 0.174 Uiso 1 1 calc R . .
C47 C 0.0421(7) -0.0034(5) 0.2877(2) 0.059(2) Uani 1 1 d . . .
C48 C -0.0621(7) -0.0196(5) 0.2951(2) 0.060(2) Uani 1 1 d . . .
C49 C -0.1932(3) -0.0400(4) 0.30456(16) 0.065(2) Uani 1 1 d G . .
C50 C -0.2441(5) -0.0018(3) 0.33627(15) 0.064(2) Uani 1 1 d G . .
H50 H -0.1960 0.0383 0.3514 0.077 Uiso 1 1 calc R . .
C51 C -0.3653(5) -0.0224(3) 0.34589(12) 0.065(2) Uani 1 1 d G . .
H51 H -0.4001 0.0037 0.3676 0.078 Uiso 1 1 calc R . .
C52 C -0.4357(3) -0.0812(3) 0.32381(15) 0.059(2) Uani 1 1 d GD . .
C53 C -0.3848(5) -0.1193(3) 0.29210(14) 0.061(2) Uani 1 1 d G . .
H53 H -0.4329 -0.1595 0.2770 0.073 Uiso 1 1 calc R . .
C54 C -0.2636(5) -0.0987(3) 0.28248(12) 0.063(2) Uani 1 1 d G . .
H54 H -0.2288 -0.1248 0.2608 0.075 Uiso 1 1 calc R . .
C55 C -0.5674(4) -0.1102(4) 0.33468(18) 0.063(2) Uani 1 1 d D . .
H55A H -0.6271 -0.0917 0.3143 0.075 Uiso 1 1 calc R . .
H55B H -0.5692 -0.1757 0.3358 0.075 Uiso 1 1 calc R . .
C56 C -0.6133(5) -0.0740(5) 0.37235(18) 0.069(2) Uani 1 1 d D . .
H56A H -0.6140 -0.0085 0.3713 0.083 Uiso 1 1 calc R . .
H56B H -0.5540 -0.0920 0.3929 0.083 Uiso 1 1 calc R . .
C57 C -0.7446(5) -0.1072(5) 0.38143(19) 0.076(3) Uani 1 1 d D . .
H57A H -0.7459 -0.1726 0.3803 0.091 Uiso 1 1 calc R . .
H57B H -0.8053 -0.0846 0.3621 0.091 Uiso 1 1 calc R . .
C58 C -0.7839(6) -0.0767(5) 0.4208(2) 0.090(3) Uani 1 1 d D . .
H58A H -0.7754 -0.0116 0.4222 0.108 Uiso 1 1 calc R . .
H58B H -0.7250 -0.1024 0.4399 0.108 Uiso 1 1 calc R . .
C59 C -0.9175(5) -0.1016(5) 0.4314(2) 0.089(3) Uani 1 1 d D . .
H59A H -0.9292 -0.1664 0.4289 0.107 Uiso 1 1 calc R . .
H59B H -0.9308 -0.0851 0.4580 0.107 Uiso 1 1 calc R . .
C60 C -1.0130(7) -0.0533(6) 0.4055(2) 0.108(3) Uani 1 1 d D . .
H60A H -0.9995 0.0107 0.4074 0.162 Uiso 1 1 calc R . .
H60B H -1.0976 -0.0676 0.4132 0.162 Uiso 1 1 calc R . .
H60C H -1.0027 -0.0723 0.3793 0.162 Uiso 1 1 calc R . .
C61 C 0.4181(5) -0.1242(4) 0.13859(13) 0.067(2) Uani 1 1 d G . .
C62 C 0.4896(4) -0.1995(4) 0.13303(15) 0.068(2) Uani 1 1 d G . .
H62 H 0.5462 -0.2194 0.1524 0.081 Uiso 1 1 calc R . .
C63 C 0.4782(5) -0.2456(3) 0.09917(19) 0.070(2) Uani 1 1 d G . .
H63 H 0.5271 -0.2971 0.0954 0.084 Uiso 1 1 calc R . .
C64 C 0.3954(6) -0.2165(4) 0.07087(13) 0.076(3) Uani 1 1 d GD . .
C65 C 0.3238(4) -0.1412(4) 0.07643(15) 0.084(3) Uani 1 1 d G . .
H65 H 0.2672 -0.1213 0.0571 0.101 Uiso 1 1 calc R . .
C66 C 0.3352(4) -0.0950(3) 0.11029(19) 0.075(3) Uani 1 1 d G . .
H66 H 0.2863 -0.0436 0.1141 0.090 Uiso 1 1 calc R . .
C67 C 0.3898(6) -0.2698(5) 0.03380(17) 0.090(3) Uani 1 1 d D . .
H67A H 0.3931 -0.2285 0.0122 0.108 Uiso 1 1 calc R . .
H67B H 0.4635 -0.3091 0.0330 0.108 Uiso 1 1 calc R . .
C68 C 0.2705(6) -0.3261(5) 0.02978(19) 0.081(3) Uani 1 1 d D . .
H68A H 0.2625 -0.3634 0.0526 0.097 Uiso 1 1 calc R . .
H68B H 0.1968 -0.2867 0.0278 0.097 Uiso 1 1 calc R . .
C69 C 0.2736(5) -0.3857(5) -0.0054(2) 0.082(3) Uani 1 1 d D . .
H69A H 0.3458 -0.4263 -0.0029 0.098 Uiso 1 1 calc R . .
H69B H 0.2852 -0.3483 -0.0280 0.098 Uiso 1 1 calc R . .
C70 C 0.1533(6) -0.4404(5) -0.0111(2) 0.088(3) Uani 1 1 d D . .
H70A H 0.1406 -0.4764 0.0118 0.106 Uiso 1 1 calc R . .
H70B H 0.0815 -0.3996 -0.0141 0.106 Uiso 1 1 calc R . .
C71 C 0.1562(7) -0.5021(5) -0.0456(2) 0.087(3) Uani 1 1 d D . .
H71A H 0.0705 -0.5234 -0.0515 0.105 Uiso 1 1 calc R . .
H71B H 0.1842 -0.4679 -0.0676 0.105 Uiso 1 1 calc R . .
C72 C 0.2427(8) -0.5824(5) -0.0396(3) 0.120(4) Uani 1 1 d D . .
H72A H 0.3294 -0.5622 -0.0369 0.180 Uiso 1 1 calc R . .
H72B H 0.2340 -0.6222 -0.0613 0.180 Uiso 1 1 calc R . .
H72C H 0.2199 -0.6140 -0.0166 0.180 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0334(5) 0.0734(7) 0.0737(7) 0.0001(5) -0.0124(4) -0.0032(5)
N1 0.041(4) 0.060(4) 0.067(5) -0.001(4) -0.010(3) -0.003(3)
N2 0.032(3) 0.063(5) 0.052(4) 0.019(3) -0.007(3) -0.005(3)
N3 0.032(4) 0.079(5) 0.057(4) 0.003(4) -0.009(3) 0.008(3)
N4 0.032(4) 0.075(5) 0.053(4) 0.012(4) -0.003(3) -0.010(3)
C1 0.043(5) 0.069(6) 0.054(5) -0.007(4) -0.015(4) -0.006(4)
C2 0.046(5) 0.071(6) 0.075(6) -0.013(5) -0.022(5) 0.001(4)
C3 0.043(5) 0.068(6) 0.076(6) -0.024(5) -0.013(5) -0.017(4)
C4 0.019(4) 0.069(6) 0.081(6) 0.006(5) -0.010(4) 0.002(4)
C5 0.035(5) 0.079(6) 0.059(6) 0.007(5) -0.017(4) 0.009(4)
C6 0.027(4) 0.074(6) 0.076(6) 0.000(5) -0.003(4) 0.004(4)
C7 0.037(5) 0.068(6) 0.075(6) -0.005(4) -0.010(4) -0.007(4)
C8 0.046(5) 0.078(6) 0.059(6) 0.000(5) -0.011(4) -0.003(5)
C9 0.051(5) 0.068(6) 0.055(5) 0.006(5) -0.008(4) -0.001(5)
C10 0.044(5) 0.065(6) 0.060(6) 0.012(5) -0.027(5) -0.006(4)
C11 0.056(5) 0.062(6) 0.047(5) -0.006(4) -0.023(5) -0.009(4)
C12 0.045(5) 0.058(6) 0.072(6) -0.005(4) -0.001(5) -0.006(4)
C13 0.039(5) 0.070(6) 0.078(6) 0.001(5) -0.007(5) 0.000(4)
C14 0.032(4) 0.062(5) 0.067(6) 0.005(5) -0.008(4) 0.001(4)
C15 0.041(5) 0.061(5) 0.076(6) -0.008(5) -0.005(4) -0.011(4)
C16 0.040(5) 0.070(6) 0.066(6) -0.005(5) -0.010(5) 0.005(4)
C17 0.063(5) 0.046(5) 0.079(6) 0.000(4) -0.011(5) 0.006(4)
C18 0.039(5) 0.055(5) 0.083(6) 0.002(5) -0.017(5) -0.014(4)
C19 0.064(6) 0.064(6) 0.060(6) 0.002(5) -0.010(5) 0.011(5)
C20 0.040(5) 0.051(5) 0.076(6) 0.004(5) -0.013(5) -0.004(4)
C21 0.052(5) 0.080(6) 0.058(6) 0.017(4) -0.007(5) 0.013(5)
C22 0.044(5) 0.066(6) 0.077(6) 0.015(4) -0.014(5) 0.004(5)
C23 0.042(5) 0.060(6) 0.091(7) 0.004(5) -0.018(5) -0.001(4)
C24 0.056(5) 0.066(6) 0.066(6) 0.001(5) -0.010(5) -0.015(5)
C25 0.047(5) 0.079(6) 0.073(6) 0.008(5) -0.005(5) -0.004(4)
C26 0.038(5) 0.058(6) 0.086(6) 0.005(5) -0.020(5) 0.005(4)
C27 0.039(5) 0.075(6) 0.082(6) -0.016(5) -0.016(5) -0.013(4)
C28 0.056(6) 0.065(6) 0.092(7) -0.002(5) -0.015(5) -0.004(5)
C29 0.036(5) 0.074(6) 0.092(6) -0.004(5) -0.008(4) -0.007(4)
C30 0.048(5) 0.076(6) 0.090(7) 0.003(5) -0.017(5) -0.007(4)
C31 0.042(5) 0.068(6) 0.080(6) 0.012(5) -0.012(4) -0.010(4)
C32 0.073(6) 0.087(7) 0.074(6) -0.004(5) -0.010(5) -0.012(5)
C33 0.054(6) 0.109(8) 0.128(8) -0.027(6) 0.007(6) -0.037(5)
C34 0.104(8) 0.146(10) 0.158(10) -0.032(8) 0.061(7) -0.007(7)
C35 0.026(4) 0.093(7) 0.059(6) 0.008(6) -0.004(4) 0.015(4)
C36 0.045(5) 0.078(7) 0.075(6) -0.006(5) -0.017(4) 0.004(5)
C37 0.044(5) 0.067(6) 0.090(7) 0.004(6) -0.018(5) 0.002(4)
C38 0.049(5) 0.094(8) 0.067(7) -0.003(6) -0.010(5) 0.013(5)
C39 0.056(5) 0.089(7) 0.067(6) -0.001(6) -0.010(4) 0.001(5)
C40 0.050(5) 0.074(6) 0.060(6) -0.002(5) -0.015(4) 0.007(4)
C41 0.063(6) 0.078(6) 0.079(6) -0.003(5) -0.004(5) -0.007(5)
C42 0.076(6) 0.087(7) 0.092(7) 0.006(5) -0.017(5) -0.023(6)
C43 0.054(5) 0.116(8) 0.089(7) -0.008(6) -0.006(5) -0.019(6)
C44 0.077(6) 0.113(8) 0.090(7) -0.003(7) -0.013(6) -0.002(6)
C45 0.068(6) 0.109(8) 0.091(7) 0.008(6) -0.017(5) 0.003(6)
C46 0.086(7) 0.143(10) 0.119(8) -0.005(7) -0.007(6) -0.026(7)
C47 0.037(5) 0.066(6) 0.075(6) 0.007(4) -0.017(5) -0.004(4)
C48 0.043(5) 0.062(6) 0.073(6) 0.001(4) -0.022(5) 0.003(4)
C49 0.044(5) 0.063(6) 0.086(7) 0.001(5) -0.019(5) -0.003(4)
C50 0.048(5) 0.064(6) 0.079(6) 0.011(5) -0.015(5) -0.003(4)
C51 0.048(5) 0.063(6) 0.085(6) -0.006(5) -0.010(5) -0.002(4)
C52 0.029(4) 0.071(6) 0.075(6) 0.009(5) -0.014(4) -0.008(4)
C53 0.043(5) 0.071(6) 0.068(6) 0.006(5) -0.014(4) -0.005(4)
C54 0.040(5) 0.081(6) 0.066(6) 0.009(5) -0.011(4) -0.005(4)
C55 0.035(4) 0.064(5) 0.088(6) 0.007(5) -0.018(4) 0.005(4)
C56 0.040(5) 0.080(6) 0.087(6) -0.004(5) -0.018(4) -0.006(4)
C57 0.054(5) 0.093(7) 0.081(7) 0.000(5) -0.014(5) -0.028(5)
C58 0.055(6) 0.112(8) 0.103(8) -0.006(6) -0.010(5) -0.004(5)
C59 0.049(5) 0.117(8) 0.100(7) 0.006(6) -0.004(5) -0.006(5)
C60 0.054(5) 0.147(9) 0.122(8) 0.007(7) -0.011(5) 0.016(6)
C61 0.035(5) 0.082(7) 0.082(7) 0.008(6) -0.012(5) -0.008(5)
C62 0.040(5) 0.085(7) 0.078(6) 0.009(5) -0.006(4) 0.013(5)
C63 0.048(5) 0.080(6) 0.080(6) -0.017(6) -0.013(5) -0.005(5)
C64 0.072(6) 0.090(8) 0.066(6) 0.006(6) -0.003(5) -0.020(5)
C65 0.062(6) 0.089(8) 0.100(8) 0.000(6) -0.023(5) -0.004(5)
C66 0.071(6) 0.075(6) 0.079(6) 0.001(5) -0.020(5) 0.011(5)
C67 0.072(6) 0.104(7) 0.094(7) -0.002(6) 0.015(5) -0.029(5)
C68 0.048(5) 0.115(8) 0.079(6) -0.005(6) -0.008(5) -0.016(5)
C69 0.038(5) 0.104(7) 0.103(7) -0.027(6) -0.009(5) -0.009(5)
C70 0.073(6) 0.099(7) 0.093(7) -0.010(6) -0.010(5) -0.023(6)
C71 0.051(5) 0.120(8) 0.090(7) -0.017(6) -0.021(5) -0.015(6)
C72 0.105(8) 0.101(8) 0.152(9) -0.015(7) -0.039(7) -0.016(7)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.005(6) . ?
Zn1 N2 2.014(6) . ?
Zn1 N4 2.022(6) . ?
Zn1 N3 2.023(6) . ?
N1 C4 1.376(8) . ?
N1 C1 1.388(8) . ?
N2 C6 1.403(8) . ?
N2 C9 1.411(8) . ?
N3 C14 1.367(8) . ?
N3 C11 1.381(8) . ?
N4 C16 1.381(8) . ?
N4 C19 1.388(8) . ?
C1 C20 1.412(9) . ?
C1 C2 1.418(9) . ?
C2 C3 1.362(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.431(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(9) . ?
C5 C6 1.421(9) . ?
C5 C35 1.530(8) . ?
C6 C7 1.424(9) . ?
C7 C8 1.375(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.441(9) . ?
C10 C11 1.406(9) . ?
C10 C47 1.439(9) . ?
C11 C12 1.430(9) . ?
C12 C13 1.309(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.470(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(9) . ?
C15 C16 1.410(9) . ?
C15 C61 1.519(8) . ?
C16 C17 1.458(9) . ?
C17 C18 1.376(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.420(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.428(9) . ?
C20 C21 1.461(9) . ?
C21 C22 1.208(9) . ?
C22 C23 1.453(8) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 C29 1.539(2) . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.539(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.540(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.540(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.540(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.538(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 C41 1.539(2) . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.539(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.540(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.539(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.539(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.540(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.181(9) . ?
C48 C49 1.488(8) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 C55 1.540(2) . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.538(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.539(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.539(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.540(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.538(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 C67 1.540(2) . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.539(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.539(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.540(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.539(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.539(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
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
N1 Zn1 N2 90.4(2) . . ?
N1 Zn1 N4 90.3(3) . . ?
N2 Zn1 N4 178.9(2) . . ?
N1 Zn1 N3 178.6(2) . . ?
N2 Zn1 N3 90.2(2) . . ?
N4 Zn1 N3 89.2(2) . . ?
C4 N1 C1 103.5(6) . . ?
C4 N1 Zn1 127.8(5) . . ?
C1 N1 Zn1 128.5(5) . . ?
C6 N2 C9 101.6(6) . . ?
C6 N2 Zn1 128.4(5) . . ?
C9 N2 Zn1 129.6(5) . . ?
C14 N3 C11 105.8(6) . . ?
C14 N3 Zn1 127.0(5) . . ?
C11 N3 Zn1 126.9(5) . . ?
C16 N4 C19 104.1(6) . . ?
C16 N4 Zn1 128.7(5) . . ?
C19 N4 Zn1 127.2(6) . . ?
N1 C1 C20 124.1(7) . . ?
N1 C1 C2 111.7(7) . . ?
C20 C1 C2 124.2(7) . . ?
C3 C2 C1 106.9(7) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 106.1(7) . . ?
C2 C3 H3 126.9 . . ?
C4 C3 H3 126.9 . . ?
N1 C4 C5 125.1(7) . . ?
N1 C4 C3 111.8(7) . . ?
C5 C4 C3 123.1(8) . . ?
C6 C5 C4 125.2(7) . . ?
C6 C5 C35 116.9(7) . . ?
C4 C5 C35 117.9(6) . . ?
N2 C6 C5 123.0(7) . . ?
N2 C6 C7 112.4(6) . . ?
C5 C6 C7 124.5(8) . . ?
C8 C7 C6 106.2(7) . . ?
C8 C7 H7 126.9 . . ?
C6 C7 H7 126.9 . . ?
C7 C8 C9 106.9(7) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
C8 C9 N2 112.9(7) . . ?
C8 C9 C10 126.3(7) . . ?
N2 C9 C10 120.9(7) . . ?
C11 C10 C47 119.0(7) . . ?
C11 C10 C9 126.5(7) . . ?
C47 C10 C9 114.4(7) . . ?
N3 C11 C10 125.7(7) . . ?
N3 C11 C12 110.3(7) . . ?
C10 C11 C12 124.0(8) . . ?
C13 C12 C11 107.3(7) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 108.1(7) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
N3 C14 C15 126.9(7) . . ?
N3 C14 C13 108.4(7) . . ?
C15 C14 C13 124.6(8) . . ?
C14 C15 C16 123.7(7) . . ?
C14 C15 C61 118.8(6) . . ?
C16 C15 C61 117.4(7) . . ?
N4 C16 C15 124.4(7) . . ?
N4 C16 C17 110.7(6) . . ?
C15 C16 C17 125.0(8) . . ?
C18 C17 C16 106.5(7) . . ?
C18 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C17 C18 C19 106.1(7) . . ?
C17 C18 H18 127.0 . . ?
C19 C18 H18 127.0 . . ?
N4 C19 C18 112.5(7) . . ?
N4 C19 C20 124.6(8) . . ?
C18 C19 C20 122.5(8) . . ?
C1 C20 C19 125.1(7) . . ?
C1 C20 C21 117.7(7) . . ?
C19 C20 C21 117.1(8) . . ?
C22 C21 C20 177.6(8) . . ?
C21 C22 C23 176.0(8) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 119.8(5) . . ?
C28 C23 C22 120.1(5) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 C29 123.6(5) . . ?
C27 C26 C29 116.3(5) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C30 C29 C26 115.5(5) . . ?
C30 C29 H29A 108.4 . . ?
C26 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C26 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 C31 110.5(4) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 112.8(5) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 112.5(5) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 114.5(6) . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C5 120.2(5) . . ?
C40 C35 C5 119.8(5) . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 C41 121.2(6) . . ?
C37 C38 C41 118.7(6) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C38 C41 C42 113.7(5) . . ?
C38 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
C38 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 C43 112.4(6) . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 115.9(6) . . ?
C44 C43 H43A 108.3 . . ?
C42 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C42 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C45 C44 C43 115.3(6) . . ?
C45 C44 H44A 108.5 . . ?
C43 C44 H44A 108.5 . . ?
C45 C44 H44B 108.5 . . ?
C43 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C44 C45 C46 111.0(6) . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C10 177.7(9) . . ?
C47 C48 C49 179.8(9) . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C48 119.6(5) . . ?
C54 C49 C48 120.3(5) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 C55 118.1(5) . . ?
C51 C52 C55 121.8(5) . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C56 C55 C52 115.9(5) . . ?
C56 C55 H55A 108.3 . . ?
C52 C55 H55A 108.3 . . ?
C56 C55 H55B 108.3 . . ?
C52 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C55 C56 C57 112.7(5) . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
C57 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 C58 111.8(5) . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
C57 C58 C59 115.7(6) . . ?
C57 C58 H58A 108.4 . . ?
C59 C58 H58A 108.4 . . ?
C57 C58 H58B 108.4 . . ?
C59 C58 H58B 108.4 . . ?
H58A C58 H58B 107.4 . . ?
C60 C59 C58 110.2(6) . . ?
C60 C59 H59A 109.6 . . ?
C58 C59 H59A 109.6 . . ?
C60 C59 H59B 109.6 . . ?
C58 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C15 120.6(5) . . ?
C66 C61 C15 119.3(5) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 C67 122.8(6) . . ?
C63 C64 C67 117.1(6) . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C68 C67 C64 112.2(5) . . ?
C68 C67 H67A 109.2 . . ?
C64 C67 H67A 109.2 . . ?
C68 C67 H67B 109.2 . . ?
C64 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
C69 C68 C67 111.0(4) . . ?
C69 C68 H68A 109.4 . . ?
C67 C68 H68A 109.4 . . ?
C69 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C68 C69 C70 112.3(5) . . ?
C68 C69 H69A 109.1 . . ?
C70 C69 H69A 109.1 . . ?
C68 C69 H69B 109.1 . . ?
C70 C69 H69B 109.1 . . ?
H69A C69 H69B 107.9 . . ?
C71 C70 C69 113.0(6) . . ?
C71 C70 H70A 109.0 . . ?
C69 C70 H70A 109.0 . . ?
C71 C70 H70B 109.0 . . ?
C69 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C72 C71 C70 113.3(7) . . ?
C72 C71 H71A 108.9 . . ?
C70 C71 H71A 108.9 . . ?
C72 C71 H71B 108.9 . . ?
C70 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
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
N2 Zn1 N1 C4 0.5(6) . . . . ?
N4 Zn1 N1 C4 -178.6(6) . . . . ?
N3 Zn1 N1 C4 114(12) . . . . ?
N2 Zn1 N1 C1 175.1(6) . . . . ?
N4 Zn1 N1 C1 -4.0(6) . . . . ?
N3 Zn1 N1 C1 -71(12) . . . . ?
N1 Zn1 N2 C6 2.3(5) . . . . ?
N4 Zn1 N2 C6 128(12) . . . . ?
N3 Zn1 N2 C6 -176.4(6) . . . . ?
N1 Zn1 N2 C9 174.5(6) . . . . ?
N4 Zn1 N2 C9 -60(12) . . . . ?
N3 Zn1 N2 C9 -4.3(6) . . . . ?
N1 Zn1 N3 C14 63(12) . . . . ?
N2 Zn1 N3 C14 176.7(6) . . . . ?
N4 Zn1 N3 C14 -4.2(6) . . . . ?
N1 Zn1 N3 C11 -109(12) . . . . ?
N2 Zn1 N3 C11 4.4(6) . . . . ?
N4 Zn1 N3 C11 -176.5(6) . . . . ?
N1 Zn1 N4 C16 -178.0(6) . . . . ?
N2 Zn1 N4 C16 56(12) . . . . ?
N3 Zn1 N4 C16 0.8(6) . . . . ?
N1 Zn1 N4 C19 5.4(6) . . . . ?
N2 Zn1 N4 C19 -120(12) . . . . ?
N3 Zn1 N4 C19 -175.9(6) . . . . ?
C4 N1 C1 C20 178.8(6) . . . . ?
Zn1 N1 C1 C20 3.3(10) . . . . ?
C4 N1 C1 C2 -0.2(8) . . . . ?
Zn1 N1 C1 C2 -175.8(4) . . . . ?
N1 C1 C2 C3 0.1(8) . . . . ?
C20 C1 C2 C3 -178.9(7) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C1 N1 C4 C5 -177.4(6) . . . . ?
Zn1 N1 C4 C5 -1.8(10) . . . . ?
C1 N1 C4 C3 0.2(8) . . . . ?
Zn1 N1 C4 C3 175.8(4) . . . . ?
C2 C3 C4 N1 -0.2(8) . . . . ?
C2 C3 C4 C5 177.5(7) . . . . ?
N1 C4 C5 C6 0.4(11) . . . . ?
C3 C4 C5 C6 -177.0(7) . . . . ?
N1 C4 C5 C35 178.5(6) . . . . ?
C3 C4 C5 C35 1.1(10) . . . . ?
C9 N2 C6 C5 -178.0(6) . . . . ?
Zn1 N2 C6 C5 -4.1(10) . . . . ?
C9 N2 C6 C7 -0.6(7) . . . . ?
Zn1 N2 C6 C7 173.2(4) . . . . ?
C4 C5 C6 N2 2.7(11) . . . . ?
C35 C5 C6 N2 -175.4(6) . . . . ?
C4 C5 C6 C7 -174.4(7) . . . . ?
C35 C5 C6 C7 7.5(10) . . . . ?
N2 C6 C7 C8 1.4(8) . . . . ?
C5 C6 C7 C8 178.7(7) . . . . ?
C6 C7 C8 C9 -1.5(8) . . . . ?
C7 C8 C9 N2 1.2(8) . . . . ?
C7 C8 C9 C10 -177.5(7) . . . . ?
C6 N2 C9 C8 -0.4(8) . . . . ?
Zn1 N2 C9 C8 -174.1(4) . . . . ?
C6 N2 C9 C10 178.4(6) . . . . ?
Zn1 N2 C9 C10 4.7(9) . . . . ?
C8 C9 C10 C11 174.6(7) . . . . ?
N2 C9 C10 C11 -4.0(11) . . . . ?
C8 C9 C10 C47 -1.5(10) . . . . ?
N2 C9 C10 C47 179.9(6) . . . . ?
C14 N3 C11 C10 -179.0(7) . . . . ?
Zn1 N3 C11 C10 -5.3(10) . . . . ?
C14 N3 C11 C12 3.6(8) . . . . ?
Zn1 N3 C11 C12 177.2(4) . . . . ?
C47 C10 C11 N3 -179.6(6) . . . . ?
C9 C10 C11 N3 4.5(12) . . . . ?
C47 C10 C11 C12 -2.5(11) . . . . ?
C9 C10 C11 C12 -178.4(7) . . . . ?
N3 C11 C12 C13 -2.5(8) . . . . ?
C10 C11 C12 C13 -180.0(7) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C11 N3 C14 C15 179.7(7) . . . . ?
Zn1 N3 C14 C15 6.0(10) . . . . ?
C11 N3 C14 C13 -3.3(7) . . . . ?
Zn1 N3 C14 C13 -176.9(4) . . . . ?
C12 C13 C14 N3 1.9(8) . . . . ?
C12 C13 C14 C15 179.0(7) . . . . ?
N3 C14 C15 C16 -3.1(12) . . . . ?
C13 C14 C15 C16 -179.7(7) . . . . ?
N3 C14 C15 C61 179.8(6) . . . . ?
C13 C14 C15 C61 3.2(10) . . . . ?
C19 N4 C16 C15 178.6(7) . . . . ?
Zn1 N4 C16 C15 1.3(10) . . . . ?
C19 N4 C16 C17 -2.5(7) . . . . ?
Zn1 N4 C16 C17 -179.8(4) . . . . ?
C14 C15 C16 N4 -0.8(11) . . . . ?
C61 C15 C16 N4 176.4(6) . . . . ?
C14 C15 C16 C17 -179.5(7) . . . . ?
C61 C15 C16 C17 -2.3(10) . . . . ?
N4 C16 C17 C18 0.6(8) . . . . ?
C15 C16 C17 C18 179.4(7) . . . . ?
C16 C17 C18 C19 1.6(8) . . . . ?
C16 N4 C19 C18 3.7(8) . . . . ?
Zn1 N4 C19 C18 -179.0(4) . . . . ?
C16 N4 C19 C20 176.5(7) . . . . ?
Zn1 N4 C19 C20 -6.2(10) . . . . ?
C17 C18 C19 N4 -3.4(8) . . . . ?
C17 C18 C19 C20 -176.5(6) . . . . ?
N1 C1 C20 C19 -2.2(11) . . . . ?
C2 C1 C20 C19 176.7(7) . . . . ?
N1 C1 C20 C21 -179.4(6) . . . . ?
C2 C1 C20 C21 -0.4(10) . . . . ?
N4 C19 C20 C1 3.7(11) . . . . ?
C18 C19 C20 C1 175.9(7) . . . . ?
N4 C19 C20 C21 -179.1(6) . . . . ?
C18 C19 C20 C21 -6.9(10) . . . . ?
C1 C20 C21 C22 -125(23) . . . . ?
C19 C20 C21 C22 58(23) . . . . ?
C20 C21 C22 C23 154(17) . . . . ?
C21 C22 C23 C24 158(11) . . . . ?
C21 C22 C23 C28 -25(12) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C25 177.1(5) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 C25 C26 C29 -176.1(5) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C29 C26 C27 C28 176.4(5) . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C22 C23 C28 C27 -177.1(5) . . . . ?
C25 C26 C29 C30 -4.9(8) . . . . ?
C27 C26 C29 C30 178.8(5) . . . . ?
C26 C29 C30 C31 -176.5(5) . . . . ?
C29 C30 C31 C32 179.4(6) . . . . ?
C30 C31 C32 C33 -178.8(6) . . . . ?
C31 C32 C33 C34 177.0(7) . . . . ?
C6 C5 C35 C36 -118.3(6) . . . . ?
C4 C5 C35 C36 63.4(7) . . . . ?
C6 C5 C35 C40 61.9(6) . . . . ?
C4 C5 C35 C40 -116.3(6) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C5 C35 C36 C37 -179.7(5) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C41 176.3(4) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C41 C38 C39 C40 -176.2(4) . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C5 C35 C40 C39 179.7(5) . . . . ?
C39 C38 C41 C42 109.4(5) . . . . ?
C37 C38 C41 C42 -66.8(7) . . . . ?
C38 C41 C42 C43 -60.3(8) . . . . ?
C41 C42 C43 C44 -66.4(8) . . . . ?
C42 C43 C44 C45 -58.6(9) . . . . ?
C43 C44 C45 C46 -62.3(9) . . . . ?
C11 C10 C47 C48 22(23) . . . . ?
C9 C10 C47 C48 -162(22) . . . . ?
C10 C47 C48 C49 142(100) . . . . ?
C47 C48 C49 C50 19(100) . . . . ?
C47 C48 C49 C54 -159(100) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C48 C49 C50 C51 -178.2(5) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C50 C51 C52 C55 176.3(5) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C55 C52 C53 C54 -176.4(4) . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C48 C49 C54 C53 178.2(5) . . . . ?
C53 C52 C55 C56 173.4(4) . . . . ?
C51 C52 C55 C56 -3.0(7) . . . . ?
C52 C55 C56 C57 -179.1(5) . . . . ?
C55 C56 C57 C58 175.0(6) . . . . ?
C56 C57 C58 C59 176.2(6) . . . . ?
C57 C58 C59 C60 -65.4(9) . . . . ?
C14 C15 C61 C62 -118.7(6) . . . . ?
C16 C15 C61 C62 64.0(7) . . . . ?
C14 C15 C61 C66 65.2(7) . . . . ?
C16 C15 C61 C66 -112.1(6) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C15 C61 C62 C63 -176.1(5) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C62 C63 C64 C67 178.7(5) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C67 C64 C65 C66 -178.7(5) . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C15 C61 C66 C65 176.1(5) . . . . ?
C65 C64 C67 C68 -75.1(7) . . . . ?
C63 C64 C67 C68 106.2(6) . . . . ?
C64 C67 C68 C69 -174.3(6) . . . . ?
C67 C68 C69 C70 -177.9(7) . . . . ?
C68 C69 C70 C71 -178.5(7) . . . . ?
C69 C70 C71 C72 73.0(9) . . . . ?
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.601
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.075


data_P2
_database_code_depnum_ccdc_archive 'CCDC 915239'
#TrackingRef 'P2_ZnPor.cif'
_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H68 N4 O4 Zn'
_chemical_formula_weight         1070.63
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   P2(1)/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                   10.2621(11)
_cell_length_b                   23.923(3)
_cell_length_c                   11.1250(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.800(10)
_cell_angle_gamma                90.00
_cell_volume                     2730.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4365
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.65
_exptl_crystal_description       plate
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1132
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9513
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37502
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_sigmaI/netI    0.1521
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         28.57
_reflns_number_total             6968
_reflns_number_gt                3225
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6268
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_restrained_S_all      0.837
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.0000 0.0000 0.02129(13) Uani 1 2 d S . .
N1 N 0.6248(2) -0.05990(9) 0.06067(18) 0.0204(5) Uani 1 1 d . . .
N2 N 0.6392(2) 0.05915(9) 0.02512(18) 0.0199(5) Uani 1 1 d . . .
O1 O 0.38768(19) 0.21598(8) 0.10317(18) 0.0352(5) Uani 1 1 d . . .
O2 O 0.65657(19) 0.18863(8) -0.22781(17) 0.0337(5) Uani 1 1 d . . .
C1 C 0.6029(3) -0.11641(11) 0.0662(2) 0.0222(6) Uani 1 1 d . . .
C2 C 0.7207(3) -0.14477(12) 0.1011(2) 0.0259(6) Uani 1 1 d . . .
H2 H 0.7315 -0.1839 0.1112 0.031 Uiso 1 1 calc R . .
C3 C 0.8125(3) -0.10548(11) 0.1168(2) 0.0239(6) Uani 1 1 d . . .
H3 H 0.9006 -0.1117 0.1403 0.029 Uiso 1 1 calc R . .
C4 C 0.7534(3) -0.05253(11) 0.0916(2) 0.0221(6) Uani 1 1 d . . .
C5 C 0.8170(2) -0.00079(12) 0.0987(2) 0.0217(6) Uani 1 1 d . . .
C6 C 0.7642(3) 0.05098(12) 0.0653(2) 0.0220(6) Uani 1 1 d . . .
C7 C 0.8332(3) 0.10312(12) 0.0668(2) 0.0265(6) Uani 1 1 d . . .
H7 H 0.9210 0.1087 0.0922 0.032 Uiso 1 1 calc R . .
C8 C 0.7507(3) 0.14272(12) 0.0257(2) 0.0271(7) Uani 1 1 d . . .
H8 H 0.7696 0.1813 0.0155 0.032 Uiso 1 1 calc R . .
C9 C 0.6290(3) 0.11564(11) 0.0003(2) 0.0217(6) Uani 1 1 d . . .
C10 C 0.5171(3) 0.14268(11) -0.0422(2) 0.0228(6) Uani 1 1 d . . .
C11 C 0.9491(3) -0.00118(11) 0.1401(2) 0.0235(6) Uani 1 1 d . . .
C12 C 1.0590(3) -0.00229(11) 0.1762(2) 0.0239(6) Uani 1 1 d . . .
C13 C 1.1912(3) -0.00192(12) 0.2179(2) 0.0238(6) Uani 1 1 d . . .
C14 C 1.2498(3) -0.05097(12) 0.2600(2) 0.0270(7) Uani 1 1 d . . .
H14 H 1.2015 -0.0848 0.2602 0.032 Uiso 1 1 calc R . .
C15 C 1.3780(3) -0.05074(12) 0.3015(2) 0.0252(6) Uani 1 1 d . . .
H15 H 1.4169 -0.0845 0.3290 0.030 Uiso 1 1 calc R . .
C16 C 1.4498(3) -0.00156(12) 0.3033(2) 0.0242(6) Uani 1 1 d . . .
C17 C 1.3920(3) 0.04668(12) 0.2570(2) 0.0250(6) Uani 1 1 d . . .
H17 H 1.4414 0.0802 0.2534 0.030 Uiso 1 1 calc R . .
C18 C 1.2652(3) 0.04677(12) 0.2168(2) 0.0267(7) Uani 1 1 d . . .
H18 H 1.2274 0.0805 0.1877 0.032 Uiso 1 1 calc R . .
C19 C 1.5874(2) 0.00140(12) 0.3524(2) 0.0255(6) Uani 1 1 d . . .
H19A H 1.5885 0.0276 0.4212 0.031 Uiso 1 1 calc R . .
H19B H 1.6431 0.0177 0.2895 0.031 Uiso 1 1 calc R . .
C20 C 1.6489(3) -0.05280(11) 0.3934(2) 0.0267(7) Uani 1 1 d . . .
H20A H 1.6486 -0.0797 0.3258 0.032 Uiso 1 1 calc R . .
H20B H 1.5967 -0.0690 0.4590 0.032 Uiso 1 1 calc R . .
C21 C 1.7879(3) -0.04384(12) 0.4378(2) 0.0279(7) Uani 1 1 d . . .
H21A H 1.8392 -0.0279 0.3713 0.033 Uiso 1 1 calc R . .
H21B H 1.7871 -0.0159 0.5035 0.033 Uiso 1 1 calc R . .
C22 C 1.8562(3) -0.09603(12) 0.4833(3) 0.0303(7) Uani 1 1 d . . .
H22A H 1.8056 -0.1122 0.5499 0.036 Uiso 1 1 calc R . .
H22B H 1.8585 -0.1240 0.4177 0.036 Uiso 1 1 calc R . .
C23 C 1.9932(3) -0.08456(14) 0.5268(3) 0.0362(8) Uani 1 1 d . . .
H23A H 1.9913 -0.0534 0.5853 0.043 Uiso 1 1 calc R . .
H23B H 2.0458 -0.0723 0.4577 0.043 Uiso 1 1 calc R . .
C24 C 2.0592(3) -0.13430(15) 0.5853(3) 0.0562(11) Uani 1 1 d . . .
H24A H 2.0105 -0.1455 0.6565 0.084 Uiso 1 1 calc R . .
H24B H 2.1484 -0.1242 0.6092 0.084 Uiso 1 1 calc R . .
H24C H 2.0615 -0.1654 0.5281 0.084 Uiso 1 1 calc R . .
C25 C 0.5260(3) 0.20445(12) -0.0602(3) 0.0262(6) Uani 1 1 d . . .
C26 C 0.4609(3) 0.24144(13) 0.0167(3) 0.0302(7) Uani 1 1 d . . .
C27 C 0.4726(3) 0.29889(13) 0.0030(3) 0.0361(8) Uani 1 1 d . . .
H27 H 0.4283 0.3237 0.0551 0.043 Uiso 1 1 calc R . .
C28 C 0.5495(3) 0.31924(13) -0.0876(3) 0.0398(8) Uani 1 1 d . . .
H28 H 0.5587 0.3586 -0.0961 0.048 Uiso 1 1 calc R . .
C29 C 0.6140(3) 0.28466(12) -0.1666(3) 0.0361(8) Uani 1 1 d . . .
H29 H 0.6658 0.2999 -0.2286 0.043 Uiso 1 1 calc R . .
C30 C 0.6015(3) 0.22730(12) -0.1536(3) 0.0288(7) Uani 1 1 d . . .
C31 C 0.3020(3) 0.25063(14) 0.1723(3) 0.0431(9) Uani 1 1 d . . .
H31A H 0.2456 0.2733 0.1183 0.052 Uiso 1 1 calc R . .
H31B H 0.3532 0.2762 0.2245 0.052 Uiso 1 1 calc R . .
C32 C 0.2212(3) 0.21246(14) 0.2467(3) 0.0481(9) Uani 1 1 d . . .
H32A H 0.1692 0.1881 0.1939 0.072 Uiso 1 1 calc R . .
H32B H 0.1631 0.2346 0.2971 0.072 Uiso 1 1 calc R . .
H32C H 0.2783 0.1895 0.2980 0.072 Uiso 1 1 calc R . .
C33 C 0.7471(3) 0.20704(14) -0.3190(3) 0.0368(8) Uani 1 1 d . . .
H33A H 0.7114 0.2407 -0.3595 0.044 Uiso 1 1 calc R . .
H33B H 0.7559 0.1773 -0.3802 0.044 Uiso 1 1 calc R . .
C34 C 0.8790(3) 0.22042(14) -0.2674(3) 0.0503(9) Uani 1 1 d . . .
H34A H 0.8715 0.2512 -0.2098 0.075 Uiso 1 1 calc R . .
H34B H 0.9373 0.2314 -0.3322 0.075 Uiso 1 1 calc R . .
H34C H 0.9144 0.1874 -0.2263 0.075 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0187(2) 0.0246(3) 0.0205(2) 0.0012(2) -0.00273(17) 0.0011(2)
N1 0.0205(12) 0.0226(13) 0.0180(11) 0.0013(9) -0.0019(10) -0.0005(10)
N2 0.0193(12) 0.0237(13) 0.0166(12) 0.0020(9) -0.0024(9) 0.0020(10)
O1 0.0385(12) 0.0344(13) 0.0327(12) -0.0079(10) -0.0007(10) 0.0116(10)
O2 0.0387(12) 0.0312(12) 0.0313(11) 0.0042(10) 0.0027(10) -0.0050(10)
C1 0.0238(15) 0.0262(16) 0.0165(14) 0.0026(11) -0.0026(11) 0.0017(12)
C2 0.0277(16) 0.0271(16) 0.0229(15) 0.0004(12) -0.0026(13) 0.0040(13)
C3 0.0217(15) 0.0295(17) 0.0203(14) 0.0036(12) -0.0066(12) 0.0043(12)
C4 0.0208(15) 0.0285(16) 0.0170(13) 0.0029(12) -0.0004(12) 0.0022(12)
C5 0.0198(13) 0.0303(15) 0.0149(12) 0.0001(12) -0.0005(10) 0.0005(13)
C6 0.0212(15) 0.0289(16) 0.0158(13) -0.0005(12) 0.0003(11) 0.0001(12)
C7 0.0221(15) 0.0321(17) 0.0251(15) -0.0014(13) -0.0046(12) -0.0031(13)
C8 0.0283(16) 0.0244(16) 0.0284(16) 0.0006(12) -0.0034(13) -0.0023(13)
C9 0.0224(15) 0.0250(15) 0.0175(13) -0.0037(11) -0.0027(11) 0.0008(12)
C10 0.0246(15) 0.0258(16) 0.0180(13) 0.0008(11) -0.0014(12) 0.0032(12)
C11 0.0246(14) 0.0257(15) 0.0201(13) 0.0018(12) 0.0002(11) 0.0001(14)
C12 0.0228(14) 0.0286(15) 0.0202(13) -0.0006(13) -0.0016(11) 0.0030(14)
C13 0.0194(13) 0.0347(16) 0.0174(13) -0.0022(13) 0.0000(11) 0.0024(14)
C14 0.0258(16) 0.0300(17) 0.0251(15) -0.0027(13) -0.0012(13) -0.0036(13)
C15 0.0221(15) 0.0302(17) 0.0234(15) -0.0013(12) -0.0012(12) 0.0024(13)
C16 0.0215(14) 0.0336(16) 0.0174(13) -0.0042(13) 0.0006(11) -0.0002(14)
C17 0.0241(16) 0.0280(17) 0.0230(15) -0.0031(12) -0.0011(12) -0.0037(12)
C18 0.0269(16) 0.0282(17) 0.0248(15) 0.0016(13) -0.0025(13) 0.0048(13)
C19 0.0218(14) 0.0336(16) 0.0211(13) 0.0019(13) -0.0003(11) 0.0000(14)
C20 0.0250(16) 0.0340(17) 0.0212(14) -0.0007(13) -0.0014(12) -0.0015(13)
C21 0.0218(16) 0.0383(18) 0.0236(15) 0.0000(13) -0.0005(12) 0.0009(13)
C22 0.0281(16) 0.0367(18) 0.0261(16) -0.0020(13) -0.0001(13) 0.0005(13)
C23 0.0256(16) 0.051(2) 0.0321(18) 0.0024(15) -0.0039(14) 0.0031(15)
C24 0.037(2) 0.080(3) 0.051(2) 0.010(2) -0.0052(18) 0.0172(19)
C25 0.0262(16) 0.0234(16) 0.0289(16) -0.0012(12) -0.0074(13) 0.0004(12)
C26 0.0258(16) 0.0351(18) 0.0294(16) 0.0005(14) -0.0098(14) 0.0038(13)
C27 0.035(2) 0.0269(18) 0.046(2) -0.0089(15) -0.0078(17) 0.0054(13)
C28 0.0377(19) 0.0253(18) 0.056(2) 0.0001(16) -0.0177(17) -0.0012(15)
C29 0.0367(19) 0.0271(17) 0.0441(19) 0.0091(15) -0.0114(16) -0.0031(14)
C30 0.0249(16) 0.0263(17) 0.0350(17) 0.0011(13) -0.0075(14) -0.0002(13)
C31 0.0401(19) 0.043(2) 0.046(2) -0.0193(17) 0.0029(17) 0.0048(16)
C32 0.044(2) 0.052(2) 0.049(2) -0.0112(18) 0.0068(18) 0.0046(18)
C33 0.0347(18) 0.042(2) 0.0341(18) 0.0072(15) 0.0041(15) -0.0069(15)
C34 0.036(2) 0.058(3) 0.057(2) -0.0011(19) -0.0041(18) -0.0073(17)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.027(2) 3_655 ?
Zn1 N2 2.027(2) . ?
Zn1 N1 2.031(2) . ?
Zn1 N1 2.031(2) 3_655 ?
N1 C4 1.370(3) . ?
N1 C1 1.372(3) . ?
N2 C6 1.367(3) . ?
N2 C9 1.383(3) . ?
O1 C26 1.372(3) . ?
O1 C31 1.439(3) . ?
O2 C30 1.367(3) . ?
O2 C33 1.453(3) . ?
C1 C10 1.404(4) 3_655 ?
C1 C2 1.435(4) . ?
C2 C3 1.340(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.430(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(4) . ?
C5 C6 1.400(4) . ?
C5 C11 1.426(3) . ?
C6 C7 1.434(4) . ?
C7 C8 1.346(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.431(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(4) . ?
C10 C1 1.405(4) 3_655 ?
C10 C25 1.494(4) . ?
C11 C12 1.192(3) . ?
C12 C13 1.427(3) . ?
C13 C18 1.391(4) . ?
C13 C14 1.397(4) . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(4) . ?
C16 C19 1.509(3) . ?
C17 C18 1.370(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.510(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.518(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.515(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.506(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.512(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.406(4) . ?
C25 C30 1.415(4) . ?
C26 C27 1.388(4) . ?
C27 C28 1.378(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(4) . ?
C29 H29 0.9500 . ?
C31 C32 1.492(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.497(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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
N2 Zn1 N2 180.0 3_655 . ?
N2 Zn1 N1 89.62(8) 3_655 . ?
N2 Zn1 N1 90.38(8) . . ?
N2 Zn1 N1 90.39(8) 3_655 3_655 ?
N2 Zn1 N1 89.62(8) . 3_655 ?
N1 Zn1 N1 180.0 . 3_655 ?
C4 N1 C1 105.9(2) . . ?
C4 N1 Zn1 126.39(18) . . ?
C1 N1 Zn1 127.36(17) . . ?
C6 N2 C9 105.8(2) . . ?
C6 N2 Zn1 126.99(18) . . ?
C9 N2 Zn1 127.13(17) . . ?
C26 O1 C31 117.6(2) . . ?
C30 O2 C33 119.3(2) . . ?
N1 C1 C10 125.2(2) . 3_655 ?
N1 C1 C2 109.9(2) . . ?
C10 C1 C2 124.9(3) 3_655 . ?
C3 C2 C1 106.9(2) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.5(2) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 125.0(2) . . ?
N1 C4 C3 109.8(2) . . ?
C5 C4 C3 125.2(2) . . ?
C6 C5 C4 126.0(2) . . ?
C6 C5 C11 117.0(2) . . ?
C4 C5 C11 116.9(2) . . ?
N2 C6 C5 124.8(2) . . ?
N2 C6 C7 109.9(2) . . ?
C5 C6 C7 125.3(3) . . ?
C8 C7 C6 107.5(2) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 106.9(3) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C10 125.4(2) . . ?
N2 C9 C8 109.9(2) . . ?
C10 C9 C8 124.7(3) . . ?
C9 C10 C1 124.9(3) . 3_655 ?
C9 C10 C25 116.9(2) . . ?
C1 C10 C25 118.2(2) 3_655 . ?
C12 C11 C5 178.7(3) . . ?
C11 C12 C13 178.2(3) . . ?
C18 C13 C14 118.3(2) . . ?
C18 C13 C12 121.3(3) . . ?
C14 C13 C12 120.5(3) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 118.3(2) . . ?
C15 C16 C19 122.6(3) . . ?
C17 C16 C19 119.1(3) . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C13 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C16 C19 C20 117.0(2) . . ?
C16 C19 H19A 108.0 . . ?
C20 C19 H19A 108.0 . . ?
C16 C19 H19B 108.0 . . ?
C20 C19 H19B 108.0 . . ?
H19A C19 H19B 107.3 . . ?
C19 C20 C21 111.3(2) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 114.8(2) . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 112.5(2) . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 113.9(3) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.3(3) . . ?
C26 C25 C10 120.7(3) . . ?
C30 C25 C10 121.0(3) . . ?
O1 C26 C27 124.5(3) . . ?
O1 C26 C25 114.6(3) . . ?
C27 C26 C25 120.9(3) . . ?
C28 C27 C26 118.8(3) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 122.5(3) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C30 118.8(3) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
O2 C30 C29 124.6(3) . . ?
O2 C30 C25 114.7(2) . . ?
C29 C30 C25 120.7(3) . . ?
O1 C31 C32 107.0(3) . . ?
O1 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O1 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 C34 112.4(3) . . ?
O2 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
O2 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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
N2 Zn1 N1 C4 175.5(2) 3_655 . . . ?
N2 Zn1 N1 C4 -4.5(2) . . . . ?
N1 Zn1 N1 C4 -2(2) 3_655 . . . ?
N2 Zn1 N1 C1 3.5(2) 3_655 . . . ?
N2 Zn1 N1 C1 -176.5(2) . . . . ?
N1 Zn1 N1 C1 -174(2) 3_655 . . . ?
N2 Zn1 N2 C6 -62(2) 3_655 . . . ?
N1 Zn1 N2 C6 1.7(2) . . . . ?
N1 Zn1 N2 C6 -178.3(2) 3_655 . . . ?
N2 Zn1 N2 C9 115(2) 3_655 . . . ?
N1 Zn1 N2 C9 178.7(2) . . . . ?
N1 Zn1 N2 C9 -1.3(2) 3_655 . . . ?
C4 N1 C1 C10 179.4(2) . . . 3_655 ?
Zn1 N1 C1 C10 -7.3(4) . . . 3_655 ?
C4 N1 C1 C2 -0.1(3) . . . . ?
Zn1 N1 C1 C2 173.19(17) . . . . ?
N1 C1 C2 C3 0.2(3) . . . . ?
C10 C1 C2 C3 -179.4(2) 3_655 . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 N1 C4 C5 -179.4(2) . . . . ?
Zn1 N1 C4 C5 7.2(4) . . . . ?
C1 N1 C4 C3 0.0(3) . . . . ?
Zn1 N1 C4 C3 -173.38(16) . . . . ?
C2 C3 C4 N1 0.1(3) . . . . ?
C2 C3 C4 C5 179.5(2) . . . . ?
N1 C4 C5 C6 -6.2(4) . . . . ?
C3 C4 C5 C6 174.5(2) . . . . ?
N1 C4 C5 C11 176.0(2) . . . . ?
C3 C4 C5 C11 -3.3(4) . . . . ?
C9 N2 C6 C5 -178.9(2) . . . . ?
Zn1 N2 C6 C5 -1.4(4) . . . . ?
C9 N2 C6 C7 0.6(3) . . . . ?
Zn1 N2 C6 C7 178.05(17) . . . . ?
C4 C5 C6 N2 3.0(4) . . . . ?
C11 C5 C6 N2 -179.1(2) . . . . ?
C4 C5 C6 C7 -176.3(2) . . . . ?
C11 C5 C6 C7 1.5(4) . . . . ?
N2 C6 C7 C8 -1.0(3) . . . . ?
C5 C6 C7 C8 178.4(2) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
C6 N2 C9 C10 -179.4(2) . . . . ?
Zn1 N2 C9 C10 3.1(4) . . . . ?
C6 N2 C9 C8 0.1(3) . . . . ?
Zn1 N2 C9 C8 -177.41(17) . . . . ?
C7 C8 C9 N2 -0.7(3) . . . . ?
C7 C8 C9 C10 178.8(3) . . . . ?
N2 C9 C10 C1 0.1(4) . . . 3_655 ?
C8 C9 C10 C1 -179.4(3) . . . 3_655 ?
N2 C9 C10 C25 178.5(2) . . . . ?
C8 C9 C10 C25 -1.0(4) . . . . ?
C6 C5 C11 C12 145(16) . . . . ?
C4 C5 C11 C12 -37(16) . . . . ?
C5 C11 C12 C13 -162(12) . . . . ?
C11 C12 C13 C18 12(10) . . . . ?
C11 C12 C13 C14 -167(9) . . . . ?
C18 C13 C14 C15 1.1(4) . . . . ?
C12 C13 C14 C15 -179.5(2) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C17 -3.1(4) . . . . ?
C14 C15 C16 C19 177.3(2) . . . . ?
C15 C16 C17 C18 3.5(4) . . . . ?
C19 C16 C17 C18 -176.8(2) . . . . ?
C16 C17 C18 C13 -1.7(4) . . . . ?
C14 C13 C18 C17 -0.7(4) . . . . ?
C12 C13 C18 C17 180.0(2) . . . . ?
C15 C16 C19 C20 3.7(4) . . . . ?
C17 C16 C19 C20 -175.9(2) . . . . ?
C16 C19 C20 C21 178.7(2) . . . . ?
C19 C20 C21 C22 178.8(2) . . . . ?
C20 C21 C22 C23 -179.6(2) . . . . ?
C21 C22 C23 C24 173.6(3) . . . . ?
C9 C10 C25 C26 -109.1(3) . . . . ?
C1 C10 C25 C26 69.4(3) 3_655 . . . ?
C9 C10 C25 C30 70.0(3) . . . . ?
C1 C10 C25 C30 -111.5(3) 3_655 . . . ?
C31 O1 C26 C27 9.9(4) . . . . ?
C31 O1 C26 C25 -170.1(2) . . . . ?
C30 C25 C26 O1 178.7(2) . . . . ?
C10 C25 C26 O1 -2.3(4) . . . . ?
C30 C25 C26 C27 -1.4(4) . . . . ?
C10 C25 C26 C27 177.7(3) . . . . ?
O1 C26 C27 C28 179.9(3) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C33 O2 C30 C29 7.5(4) . . . . ?
C33 O2 C30 C25 -173.6(2) . . . . ?
C28 C29 C30 O2 177.8(3) . . . . ?
C28 C29 C30 C25 -1.0(4) . . . . ?
C26 C25 C30 O2 -177.1(2) . . . . ?
C10 C25 C30 O2 3.9(4) . . . . ?
C26 C25 C30 C29 1.9(4) . . . . ?
C10 C25 C30 C29 -177.1(3) . . . . ?
C26 O1 C31 C32 172.3(2) . . . . ?
C30 O2 C33 C34 76.9(3) . . . . ?
_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        28.57
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.072