# Electronic Supplementary Material (ESI) for Dalton Transactions
# 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_ek51a
#TrackingRef '19221_web_deposit_cif_file_0_EwaKober_1365079512.ek51a.3.txt'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H56 N2 O2'
_chemical_formula_sum            'C34 H56 N2 O2'
_chemical_formula_weight         524.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   Pca2(1)
_symmetry_Int_Tables_number      29

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   12.115(3)
_cell_length_b                   7.744(2)
_cell_length_c                   69.22(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6494(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4845
_cell_measurement_theta_min      1.9130
_cell_measurement_theta_max      77.1618

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   
;
CrysAlis PRO (2011). Oxford Diffraction
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur PX with Onyx CCD'
_diffrn_measurement_method       '/w and /f'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30042
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_limit_l_max       87
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         77.29
_reflns_number_total             10775
_reflns_number_gt                6622
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2007)'

_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2007)'

_computing_data_reduction        CrysAlisRED

_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'

_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'

_computing_publication_material  SHELXL97

_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^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_number_reflns         10775
_refine_ls_number_parameters     687
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2024
_refine_ls_wR_factor_gt          0.1854
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.069
_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
O11A O 0.1320(2) -0.1486(5) 0.64242(6) 0.0275(9) Uani 1 1 d . . .
H11A H 0.1753 -0.2160 0.6482 0.041 Uiso 1 1 calc R . .
C11A C 0.1904(5) -0.0241(7) 0.63360(11) 0.0223(14) Uani 1 1 d . . .
C12A C 0.3015(5) 0.0054(6) 0.63684(12) 0.0190(16) Uani 1 1 d . . .
C13A C 0.3574(4) 0.1353(6) 0.62682(8) 0.0221(11) Uani 1 1 d . . .
H13A H 0.4339 0.1517 0.6292 0.027 Uiso 1 1 calc R . .
C14A C 0.3047(4) 0.2428(7) 0.61331(8) 0.0253(11) Uani 1 1 d . . .
C15A C 0.1915(4) 0.2121(7) 0.61088(8) 0.0264(12) Uani 1 1 d . . .
H15A H 0.1512 0.2819 0.6021 0.032 Uiso 1 1 calc R . .
C16A C 0.1375(4) 0.0854(7) 0.62071(8) 0.0264(12) Uani 1 1 d . . .
H16A H 0.0605 0.0714 0.6187 0.032 Uiso 1 1 calc R . .
C17A C 0.3675(4) 0.3811(6) 0.60177(8) 0.0259(12) Uani 1 1 d . . .
C18A C 0.4656(4) 0.3034(8) 0.59055(9) 0.0344(13) Uani 1 1 d . . .
H18A H 0.5148 0.2519 0.6004 0.041 Uiso 1 1 calc R . .
H18B H 0.5063 0.4029 0.5850 0.041 Uiso 1 1 calc R . .
C19A C 0.4573(6) 0.1685(9) 0.57409(10) 0.0465(17) Uani 1 1 d . . .
C20A C 0.4005(12) 0.2445(13) 0.55653(14) 0.145(6) Uani 1 1 d . . .
H20A H 0.4187 0.1756 0.5451 0.217 Uiso 1 1 calc R . .
H20B H 0.4255 0.3636 0.5546 0.217 Uiso 1 1 calc R . .
H20C H 0.3204 0.2435 0.5585 0.217 Uiso 1 1 calc R . .
C21A C 0.3969(7) 0.0039(8) 0.57988(13) 0.037(2) Uani 1 1 d . . .
H21A H 0.3269 0.0339 0.5861 0.056 Uiso 1 1 calc R . .
H21B H 0.4428 -0.0624 0.5889 0.056 Uiso 1 1 calc R . .
H21C H 0.3822 -0.0657 0.5683 0.056 Uiso 1 1 calc R . .
C22A C 0.5776(7) 0.1190(11) 0.56891(15) 0.086(3) Uani 1 1 d . . .
H22A H 0.6119 0.0603 0.5799 0.129 Uiso 1 1 calc R . .
H22B H 0.6196 0.2237 0.5658 0.129 Uiso 1 1 calc R . .
H22C H 0.5775 0.0418 0.5577 0.129 Uiso 1 1 calc R . .
C23A C 0.4203(6) 0.5027(8) 0.61614(14) 0.041(2) Uiso 1 1 d . . .
H23A H 0.3627 0.5655 0.6232 0.062 Uiso 1 1 calc R . .
H23B H 0.4676 0.5850 0.6093 0.062 Uiso 1 1 calc R . .
H23C H 0.4650 0.4363 0.6253 0.062 Uiso 1 1 calc R . .
C24A C 0.2933(7) 0.4886(8) 0.59010(16) 0.056(3) Uani 1 1 d . . .
H24A H 0.2526 0.4153 0.5810 0.084 Uiso 1 1 calc R . .
H24B H 0.3367 0.5737 0.5829 0.084 Uiso 1 1 calc R . .
H24C H 0.2411 0.5484 0.5986 0.084 Uiso 1 1 calc R . .
C25A C 0.3664(4) -0.1096(6) 0.65044(7) 0.0226(11) Uani 1 1 d . . .
H25A H 0.3585 -0.2313 0.6463 0.027 Uiso 1 1 calc R . .
H25B H 0.4455 -0.0789 0.6497 0.027 Uiso 1 1 calc R . .
C26A C 0.3758(4) 0.0635(7) 0.67905(8) 0.0215(11) Uani 1 1 d . . .
H26A H 0.3691 0.1585 0.6696 0.026 Uiso 1 1 calc R . .
H26B H 0.4553 0.0444 0.6815 0.026 Uiso 1 1 calc R . .
C27A C 0.3213(4) 0.1180(7) 0.69762(9) 0.0266(12) Uani 1 1 d . . .
C28A C 0.2046(4) 0.1218(7) 0.69874(8) 0.0254(12) Uani 1 1 d . . .
O12A O 0.1420(3) 0.0614(5) 0.68393(6) 0.0276(8) Uani 1 1 d . . .
H12A H 0.1827 0.0126 0.6758 0.041 Uiso 1 1 calc R . .
C29A C 0.1535(4) 0.1882(7) 0.71489(9) 0.0333(13) Uani 1 1 d . . .
H29A H 0.0752 0.1917 0.7156 0.040 Uiso 1 1 calc R . .
C30A C 0.2170(5) 0.2502(7) 0.73016(9) 0.0360(13) Uani 1 1 d . . .
H30A H 0.1813 0.2994 0.7411 0.043 Uiso 1 1 calc R . .
C31A C 0.3309(5) 0.2417(7) 0.72977(9) 0.0345(13) Uani 1 1 d . . .
C32A C 0.3795(4) 0.1759(7) 0.71338(9) 0.0292(12) Uani 1 1 d . . .
H32A H 0.4578 0.1701 0.7129 0.035 Uiso 1 1 calc R . .
C33A C 0.4010(6) 0.3029(9) 0.74719(10) 0.0454(16) Uani 1 1 d . . .
C34A C 0.4815(7) 0.4370(12) 0.74012(14) 0.078(2) Uiso 1 1 d . . .
H34A H 0.5267 0.4774 0.7510 0.117 Uiso 1 1 calc R . .
H34B H 0.4408 0.5346 0.7346 0.117 Uiso 1 1 calc R . .
H34C H 0.5293 0.3862 0.7302 0.117 Uiso 1 1 calc R . .
C35A C 0.3249(7) 0.4054(11) 0.76181(12) 0.073(3) Uani 1 1 d . . .
H35A H 0.2650 0.3301 0.7662 0.110 Uiso 1 1 calc R . .
H35B H 0.2936 0.5066 0.7553 0.110 Uiso 1 1 calc R . .
H35C H 0.3688 0.4429 0.7729 0.110 Uiso 1 1 calc R . .
C36A C 0.4624(6) 0.1565(11) 0.75687(11) 0.065(2) Uani 1 1 d . . .
H36A H 0.5154 0.2109 0.7659 0.078 Uiso 1 1 d R . .
H36B H 0.5069 0.1029 0.7465 0.078 Uiso 1 1 d R . .
C37A C 0.4064(6) 0.0035(8) 0.76825(13) 0.0477(19) Uani 1 1 d . . .
C38A C 0.3567(10) 0.0425(15) 0.78685(17) 0.109(4) Uani 1 1 d . . .
H38A H 0.2811 0.0831 0.7847 0.164 Uiso 1 1 d R . .
H38B H 0.3991 0.1321 0.7935 0.164 Uiso 1 1 d R . .
H38C H 0.3552 -0.0626 0.7947 0.164 Uiso 1 1 d R . .
C39A C 0.3325(7) -0.0946(9) 0.75463(15) 0.081(3) Uani 1 1 d . . .
H39A H 0.2642 -0.0295 0.7526 0.121 Uiso 1 1 calc R . .
H39B H 0.3150 -0.2077 0.7602 0.121 Uiso 1 1 calc R . .
H39C H 0.3704 -0.1106 0.7422 0.121 Uiso 1 1 calc R . .
C40A C 0.5074(7) -0.1122(14) 0.77214(13) 0.090(3) Uani 1 1 d . . .
H40A H 0.4840 -0.2162 0.7791 0.135 Uiso 1 1 calc R . .
H40B H 0.5612 -0.0487 0.7800 0.135 Uiso 1 1 calc R . .
H40C H 0.5413 -0.1454 0.7598 0.135 Uiso 1 1 calc R . .
N11A N 0.3288(3) -0.0933(5) 0.67069(7) 0.0205(9) Uani 1 1 d . . .
C41A C 0.3598(4) -0.2456(6) 0.68234(8) 0.0219(10) Uani 1 1 d . . .
H41A H 0.3353 -0.2270 0.6958 0.026 Uiso 1 1 calc R . .
H41B H 0.4412 -0.2560 0.6824 0.026 Uiso 1 1 calc R . .
C42A C 0.3109(4) -0.4134(7) 0.67506(8) 0.0254(12) Uani 1 1 d . . .
H42A H 0.3559 -0.4556 0.6641 0.031 Uiso 1 1 calc R . .
H42B H 0.3151 -0.5008 0.6855 0.031 Uiso 1 1 calc R . .
N12A N 0.1956(3) -0.3971(5) 0.66874(7) 0.0247(10) Uani 1 1 d . . .
C43A C 0.1216(4) -0.3759(7) 0.68533(9) 0.0327(13) Uani 1 1 d . . .
H43A H 0.1224 -0.4813 0.6932 0.049 Uiso 1 1 calc R . .
H43B H 0.0463 -0.3542 0.6807 0.049 Uiso 1 1 calc R . .
H43C H 0.1464 -0.2781 0.6932 0.049 Uiso 1 1 calc R . .
C44A C 0.1613(4) -0.5502(8) 0.65784(9) 0.0287(12) Uani 1 1 d . . .
H44A H 0.2152 -0.5737 0.6476 0.043 Uiso 1 1 calc R . .
H44B H 0.0887 -0.5296 0.6521 0.043 Uiso 1 1 calc R . .
H44C H 0.1572 -0.6497 0.6666 0.043 Uiso 1 1 calc R . .
O11B O 1.1156(3) 0.6503(5) 0.44595(6) 0.0287(9) Uani 1 1 d . . .
H11B H 1.0987 0.6580 0.4342 0.043 Uiso 1 1 calc R . .
C11B C 1.0537(5) 0.5231(7) 0.45446(11) 0.0204(14) Uani 1 1 d . . .
C12B C 0.9401(5) 0.4951(6) 0.45128(12) 0.0212(17) Uani 1 1 d . . .
C13B C 0.8899(4) 0.3610(6) 0.46157(7) 0.0192(10) Uani 1 1 d . . .
H13B H 0.8139 0.3388 0.4592 0.023 Uiso 1 1 calc R . .
C14B C 0.9448(4) 0.2566(7) 0.47523(8) 0.0238(11) Uani 1 1 d . . .
C15B C 1.0560(4) 0.2895(7) 0.47768(8) 0.0254(12) Uani 1 1 d . . .
H15B H 1.0959 0.2223 0.4868 0.030 Uiso 1 1 calc R . .
C16B C 1.1121(4) 0.4168(6) 0.46740(8) 0.0249(11) Uani 1 1 d . . .
H16B H 1.1894 0.4317 0.4691 0.030 Uiso 1 1 calc R . .
C17B C 0.8800(4) 0.1204(7) 0.48626(9) 0.0275(12) Uani 1 1 d . . .
C18B C 0.7815(4) 0.1986(8) 0.49775(9) 0.0330(13) Uani 1 1 d . . .
H18C H 0.7322 0.2515 0.4880 0.040 Uiso 1 1 calc R . .
H18D H 0.7406 0.0991 0.5032 0.040 Uiso 1 1 calc R . .
C19B C 0.7908(6) 0.3316(9) 0.51430(10) 0.0452(16) Uani 1 1 d . . .
C20B C 0.8354(7) 0.2556(12) 0.53270(10) 0.069(2) Uani 1 1 d . . .
H20D H 0.9156 0.2417 0.5316 0.104 Uiso 1 1 calc R . .
H20E H 0.8012 0.1428 0.5350 0.104 Uiso 1 1 calc R . .
H20F H 0.8185 0.3329 0.5435 0.104 Uiso 1 1 calc R . .
C21B C 0.6676(6) 0.3799(11) 0.51893(13) 0.064(2) Uani 1 1 d . . .
H21D H 0.6265 0.2751 0.5223 0.097 Uiso 1 1 calc R . .
H21E H 0.6339 0.4342 0.5076 0.097 Uiso 1 1 calc R . .
H21F H 0.6655 0.4607 0.5298 0.097 Uiso 1 1 calc R . .
C22B C 0.8497(7) 0.4952(8) 0.50816(15) 0.046(3) Uani 1 1 d . . .
H22D H 0.8341 0.5873 0.5175 0.069 Uiso 1 1 calc R . .
H22E H 0.8237 0.5302 0.4953 0.069 Uiso 1 1 calc R . .
H22F H 0.9294 0.4741 0.5077 0.069 Uiso 1 1 calc R . .
C23B C 0.8247(9) -0.0021(9) 0.47122(16) 0.067(3) Uani 1 1 d . . .
H23D H 0.7721 0.0637 0.4634 0.100 Uiso 1 1 calc R . .
H23E H 0.7857 -0.0949 0.4780 0.100 Uiso 1 1 calc R . .
H23F H 0.8815 -0.0519 0.4628 0.100 Uiso 1 1 calc R . .
C24B C 0.9557(7) 0.0145(8) 0.50030(14) 0.042(2) Uani 1 1 d . . .
H24D H 1.0051 -0.0596 0.4928 0.063 Uiso 1 1 calc R . .
H24E H 0.9096 -0.0573 0.5087 0.063 Uiso 1 1 calc R . .
H24F H 0.9995 0.0941 0.5082 0.063 Uiso 1 1 calc R . .
C25B C 0.8804(4) 0.6088(6) 0.43782(7) 0.0218(11) Uani 1 1 d . . .
H25C H 0.8895 0.7301 0.4421 0.026 Uiso 1 1 calc R . .
H25D H 0.8008 0.5808 0.4383 0.026 Uiso 1 1 calc R . .
C26B C 0.8733(3) 0.4308(6) 0.40937(8) 0.0186(10) Uani 1 1 d . . .
H26C H 0.7937 0.4471 0.4067 0.022 Uiso 1 1 calc R . .
H26D H 0.8808 0.3366 0.4189 0.022 Uiso 1 1 calc R . .
C27B C 0.9312(4) 0.3785(6) 0.39078(8) 0.0218(11) Uani 1 1 d . . .
C28B C 1.0442(4) 0.3834(7) 0.38955(8) 0.0255(12) Uani 1 1 d . . .
O12B O 1.1092(3) 0.4471(6) 0.40409(6) 0.0308(9) Uani 1 1 d . . .
H12B H 1.0712 0.5105 0.4113 0.046 Uiso 1 1 calc R . .
C29B C 1.0975(5) 0.3189(8) 0.37299(10) 0.0376(15) Uani 1 1 d . . .
H29B H 1.1755 0.3264 0.3719 0.045 Uiso 1 1 calc R . .
C30B C 1.0367(5) 0.2449(8) 0.35835(10) 0.0450(16) Uani 1 1 d . A .
H30B H 1.0742 0.1940 0.3477 0.054 Uiso 1 1 calc R . .
C31B C 0.9205(5) 0.2426(8) 0.35872(8) 0.0380(14) Uani 1 1 d D . .
C32B C 0.8703(4) 0.3123(7) 0.37536(8) 0.0283(12) Uani 1 1 d . A .
H32B H 0.7920 0.3143 0.3761 0.034 Uiso 1 1 calc R . .
C33B C 0.8658(10) 0.1586(13) 0.34196(14) 0.026(3) Uiso 0.50 1 d PD A 1
C34B C 0.9389(8) 0.0735(14) 0.32742(16) 0.029(2) Uiso 0.50 1 d PD A 1
H34D H 0.9844 -0.0140 0.3338 0.044 Uiso 0.50 1 calc PR A 1
H34E H 0.9868 0.1604 0.3214 0.044 Uiso 0.50 1 calc PR A 1
H34F H 0.8935 0.0185 0.3174 0.044 Uiso 0.50 1 calc PR A 1
C35B C 0.7886(9) 0.0238(14) 0.35159(17) 0.036(3) Uiso 0.50 1 d PD A 1
H35D H 0.8332 -0.0644 0.3581 0.054 Uiso 0.50 1 calc PR A 1
H35E H 0.7426 -0.0310 0.3417 0.054 Uiso 0.50 1 calc PR A 1
H35F H 0.7413 0.0815 0.3611 0.054 Uiso 0.50 1 calc PR A 1
C36B C 0.7863(7) 0.3011(12) 0.33282(15) 0.023(2) Uiso 0.50 1 d PD A 1
H36C H 0.7349 0.2403 0.3240 0.028 Uiso 0.50 1 calc PR A 1
H36D H 0.7411 0.3485 0.3435 0.028 Uiso 0.50 1 calc PR A 1
C37B C 0.8332(12) 0.4539(17) 0.3217(2) 0.041(6) Uiso 0.50 1 d PD A 1
C38B C 0.9265(9) 0.5541(16) 0.33048(18) 0.037(3) Uiso 0.50 1 d PD A 1
H38D H 0.9048 0.5959 0.3433 0.056 Uiso 0.50 1 calc PR A 1
H38E H 0.9444 0.6527 0.3222 0.056 Uiso 0.50 1 calc PR A 1
H38F H 0.9914 0.4793 0.3317 0.056 Uiso 0.50 1 calc PR A 1
C39B C 0.7384(10) 0.5806(17) 0.3173(2) 0.046(3) Uiso 0.50 1 d PD A 1
H39D H 0.7105 0.6294 0.3294 0.069 Uiso 0.50 1 calc PR A 1
H39E H 0.6787 0.5190 0.3107 0.069 Uiso 0.50 1 calc PR A 1
H39F H 0.7657 0.6738 0.3090 0.069 Uiso 0.50 1 calc PR A 1
C40B C 0.8720(9) 0.3963(17) 0.30101(16) 0.038(3) Uiso 0.50 1 d PD A 1
H40D H 0.8119 0.3345 0.2945 0.057 Uiso 0.50 1 calc PR A 1
H40E H 0.9363 0.3201 0.3022 0.057 Uiso 0.50 1 calc PR A 1
H40F H 0.8920 0.4985 0.2934 0.057 Uiso 0.50 1 calc PR A 1
C33C C 0.8343(10) 0.1829(16) 0.34289(16) 0.038(3) Uiso 0.50 1 d PD A 2
C34C C 0.8555(10) -0.0082(15) 0.3405(2) 0.049(3) Uiso 0.50 1 d PD A 2
H34G H 0.8102 -0.0528 0.3298 0.074 Uiso 0.50 1 calc PR A 2
H34H H 0.8362 -0.0687 0.3524 0.074 Uiso 0.50 1 calc PR A 2
H34I H 0.9337 -0.0271 0.3375 0.074 Uiso 0.50 1 calc PR A 2
C35C C 0.7049(9) 0.1941(18) 0.34712(19) 0.051(3) Uiso 0.50 1 d PD A 2
H35G H 0.6841 0.3147 0.3494 0.076 Uiso 0.50 1 calc PR A 2
H35H H 0.6872 0.1250 0.3586 0.076 Uiso 0.50 1 calc PR A 2
H35I H 0.6640 0.1495 0.3360 0.076 Uiso 0.50 1 calc PR A 2
C36C C 0.8529(9) 0.2652(14) 0.32258(16) 0.040(3) Uiso 0.50 1 d PD A 2
H36E H 0.9322 0.2511 0.3195 0.048 Uiso 0.50 1 calc PR A 2
H36F H 0.8116 0.1937 0.3132 0.048 Uiso 0.50 1 calc PR A 2
C37C C 0.8240(11) 0.4509(16) 0.3184(2) 0.035(5) Uiso 0.50 1 d PD A 2
C38C C 0.8668(12) 0.5783(19) 0.3325(2) 0.061(4) Uiso 0.50 1 d PD A 2
H38G H 0.9070 0.5179 0.3427 0.092 Uiso 0.50 1 calc PR A 2
H38H H 0.8051 0.6427 0.3381 0.092 Uiso 0.50 1 calc PR A 2
H38I H 0.9168 0.6586 0.3259 0.092 Uiso 0.50 1 calc PR A 2
C39C C 0.7016(10) 0.4893(19) 0.3154(2) 0.052(3) Uiso 0.50 1 d PD A 2
H39G H 0.6622 0.4739 0.3277 0.078 Uiso 0.50 1 calc PR A 2
H39H H 0.6713 0.4101 0.3057 0.078 Uiso 0.50 1 calc PR A 2
H39I H 0.6926 0.6086 0.3110 0.078 Uiso 0.50 1 calc PR A 2
C40C C 0.8861(17) 0.479(2) 0.2989(3) 0.073(6) Uiso 0.50 1 d PD A 2
H40G H 0.8427 0.4299 0.2883 0.109 Uiso 0.50 1 calc PR A 2
H40H H 0.9583 0.4224 0.2994 0.109 Uiso 0.50 1 calc PR A 2
H40I H 0.8963 0.6032 0.2967 0.109 Uiso 0.50 1 calc PR A 2
N11B N 0.9193(3) 0.5928(5) 0.41767(6) 0.0193(9) Uani 1 1 d . . .
C41B C 0.8872(4) 0.7432(7) 0.40549(8) 0.0270(11) Uani 1 1 d . . .
H41C H 0.8057 0.7519 0.4051 0.032 Uiso 1 1 calc R . .
H41D H 0.9136 0.7244 0.3921 0.032 Uiso 1 1 calc R . .
C42B C 0.9351(4) 0.9124(6) 0.41321(8) 0.0241(12) Uani 1 1 d . . .
H42C H 0.9299 1.0015 0.4030 0.029 Uiso 1 1 calc R . .
H42D H 0.8898 0.9516 0.4243 0.029 Uiso 1 1 calc R . .
N12B N 1.0515(3) 0.8980(6) 0.41949(7) 0.0243(9) Uani 1 1 d . . .
C43B C 1.0824(4) 1.0521(8) 0.43051(10) 0.0321(14) Uani 1 1 d . . .
H43D H 1.0700 1.1552 0.4226 0.048 Uiso 1 1 calc R . .
H43E H 1.1605 1.0452 0.4341 0.048 Uiso 1 1 calc R . .
H43F H 1.0372 1.0591 0.4422 0.048 Uiso 1 1 calc R . .
C44B C 1.1248(4) 0.8802(7) 0.40281(9) 0.0292(12) Uani 1 1 d . . .
H44D H 1.1057 0.7750 0.3957 0.044 Uiso 1 1 calc R . .
H44E H 1.2015 0.8728 0.4072 0.044 Uiso 1 1 calc R . .
H44F H 1.1163 0.9807 0.3943 0.044 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
O11A 0.0131(16) 0.025(2) 0.044(2) 0.0118(17) -0.0026(14) -0.0056(13)
C11A 0.019(3) 0.016(3) 0.032(4) -0.006(2) 0.005(2) -0.0085(19)
C12A 0.018(3) 0.013(3) 0.025(4) -0.0040(19) -0.002(3) 0.0000(15)
C13A 0.017(2) 0.021(3) 0.028(3) -0.003(2) 0.0037(18) -0.0017(17)
C14A 0.023(2) 0.025(3) 0.028(3) 0.000(2) 0.000(2) -0.0012(19)
C15A 0.016(2) 0.025(3) 0.038(3) 0.002(2) 0.001(2) -0.0003(17)
C16A 0.010(2) 0.034(3) 0.035(3) 0.005(3) 0.0019(18) -0.0060(18)
C17A 0.022(2) 0.015(3) 0.040(3) -0.001(2) 0.002(2) -0.0032(18)
C18A 0.037(3) 0.028(3) 0.037(4) 0.003(3) 0.009(2) -0.006(2)
C19A 0.064(4) 0.041(4) 0.034(4) -0.003(3) 0.009(3) 0.005(3)
C20A 0.319(17) 0.061(7) 0.054(7) -0.018(5) -0.083(9) 0.052(9)
C21A 0.050(5) 0.034(5) 0.028(5) -0.016(3) -0.001(4) 0.001(2)
C22A 0.087(6) 0.052(5) 0.119(9) -0.010(5) 0.066(6) 0.005(4)
C24A 0.032(4) 0.033(5) 0.103(8) 0.035(4) 0.013(4) 0.000(2)
C25A 0.023(2) 0.017(3) 0.028(3) -0.002(2) 0.0030(19) -0.0006(17)
C26A 0.017(2) 0.015(3) 0.032(3) -0.003(2) -0.0001(18) -0.0026(18)
C27A 0.025(3) 0.014(3) 0.040(3) 0.003(2) 0.001(2) 0.0069(18)
C28A 0.019(2) 0.021(3) 0.036(3) 0.004(2) 0.001(2) -0.0024(18)
O12A 0.0144(16) 0.029(2) 0.039(3) -0.001(2) 0.0011(15) 0.0016(15)
C29A 0.032(3) 0.023(3) 0.044(4) 0.003(3) 0.015(2) 0.009(2)
C30A 0.055(4) 0.018(3) 0.034(4) -0.002(3) 0.016(3) 0.001(2)
C31A 0.054(3) 0.018(3) 0.031(3) -0.001(3) 0.002(2) -0.011(2)
C32A 0.027(3) 0.023(3) 0.038(3) -0.001(3) -0.001(2) -0.0065(19)
C33A 0.065(4) 0.036(4) 0.035(4) -0.016(3) 0.009(3) -0.020(3)
C35A 0.105(6) 0.057(5) 0.058(5) -0.031(4) 0.009(4) -0.011(4)
C36A 0.053(4) 0.086(6) 0.057(5) -0.021(4) -0.006(3) -0.010(4)
C37A 0.045(4) 0.033(4) 0.065(5) 0.008(3) 0.002(3) 0.007(2)
C38A 0.113(8) 0.108(8) 0.106(9) 0.014(7) 0.066(7) 0.006(7)
C39A 0.076(5) 0.030(4) 0.137(9) 0.026(5) -0.039(5) -0.012(3)
C40A 0.072(6) 0.128(9) 0.069(6) -0.014(6) -0.014(4) 0.055(6)
N11A 0.0143(19) 0.016(2) 0.031(3) 0.0004(19) -0.0023(16) -0.0013(14)
C41A 0.021(2) 0.015(2) 0.029(3) 0.003(2) -0.0043(18) 0.0043(17)
C42A 0.023(2) 0.018(3) 0.035(3) 0.002(2) -0.002(2) 0.0033(18)
N12A 0.020(2) 0.016(2) 0.038(3) 0.003(2) -0.0006(17) -0.0082(15)
C43A 0.028(3) 0.025(3) 0.046(4) 0.006(3) 0.011(2) 0.002(2)
C44A 0.037(3) 0.016(3) 0.033(4) 0.000(3) -0.002(2) -0.011(2)
O11B 0.0225(17) 0.029(2) 0.034(2) 0.0075(18) 0.0001(15) -0.0074(14)
C11B 0.021(3) 0.011(3) 0.030(4) 0.001(2) -0.003(2) 0.0039(18)
C12B 0.010(3) 0.024(4) 0.029(4) -0.004(2) 0.004(3) -0.0009(15)
C13B 0.017(2) 0.012(2) 0.028(3) -0.004(2) 0.0009(18) 0.0006(16)
C14B 0.019(2) 0.018(3) 0.035(3) -0.006(2) 0.003(2) 0.0030(17)
C15B 0.020(2) 0.029(3) 0.027(3) 0.000(2) 0.0002(19) 0.0000(18)
C16B 0.021(2) 0.020(3) 0.034(3) 0.000(2) -0.003(2) -0.0022(17)
C17B 0.027(3) 0.017(3) 0.038(3) 0.003(2) 0.005(2) -0.0001(18)
C18B 0.030(3) 0.034(3) 0.035(4) 0.008(3) 0.009(2) -0.005(2)
C19B 0.062(4) 0.030(4) 0.044(4) 0.008(3) 0.009(3) 0.005(3)
C20B 0.105(6) 0.070(6) 0.033(4) -0.005(4) -0.001(4) 0.016(5)
C21B 0.065(5) 0.053(5) 0.076(6) -0.012(4) 0.029(4) 0.001(4)
C22B 0.040(5) 0.051(6) 0.047(7) -0.020(3) 0.009(4) 0.002(3)
C23B 0.105(7) 0.042(5) 0.053(5) -0.016(3) 0.035(4) -0.040(4)
C24B 0.044(5) 0.032(4) 0.050(5) 0.015(3) 0.008(4) 0.007(2)
C25B 0.020(2) 0.017(3) 0.029(3) -0.005(2) -0.0004(18) 0.0043(17)
C26B 0.012(2) 0.012(3) 0.032(3) -0.002(2) -0.0002(18) -0.0017(17)
C27B 0.019(2) 0.014(3) 0.032(3) -0.003(2) 0.0037(19) -0.0040(17)
C28B 0.022(2) 0.018(3) 0.037(3) 0.000(2) 0.005(2) 0.0007(18)
O12B 0.0177(18) 0.027(2) 0.048(3) -0.003(2) 0.0010(16) -0.0033(16)
C29B 0.037(3) 0.025(3) 0.050(4) 0.000(3) 0.019(3) 0.003(2)
C30B 0.059(4) 0.026(3) 0.050(4) -0.005(3) 0.018(3) -0.007(3)
C31B 0.065(4) 0.025(3) 0.024(3) -0.003(3) 0.008(3) -0.009(3)
C32B 0.038(3) 0.013(3) 0.034(3) -0.001(2) -0.002(2) -0.006(2)
N11B 0.019(2) 0.014(2) 0.025(2) -0.0009(19) -0.0001(16) -0.0015(14)
C41B 0.023(2) 0.021(3) 0.037(3) 0.003(2) -0.003(2) 0.0028(19)
C42B 0.014(2) 0.018(3) 0.040(3) 0.008(2) -0.0010(19) 0.0005(16)
N12B 0.018(2) 0.023(2) 0.031(3) -0.003(2) 0.0023(17) 0.0014(15)
C43B 0.021(2) 0.023(3) 0.053(4) -0.002(3) -0.002(2) 0.007(2)
C44B 0.030(3) 0.018(3) 0.040(4) -0.003(2) 0.005(2) 0.003(2)

_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
O11A C11A 1.343(7) . ?
O11A H11A 0.8400 . ?
C11A C12A 1.383(9) . ?
C11A C16A 1.388(9) . ?
C12A C13A 1.397(8) . ?
C12A C25A 1.515(8) . ?
C13A C14A 1.405(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.402(6) . ?
C14A C17A 1.538(7) . ?
C15A C16A 1.361(7) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A C24A 1.467(9) . ?
C17A C23A 1.512(9) . ?
C17A C18A 1.542(7) . ?
C18A C19A 1.549(9) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.516(11) . ?
C19A C21A 1.524(10) . ?
C19A C22A 1.549(9) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A N11A 1.480(7) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A N11A 1.460(6) . ?
C26A C27A 1.505(7) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C32A 1.374(8) . ?
C27A C28A 1.417(7) . ?
C28A O12A 1.358(6) . ?
C28A C29A 1.377(8) . ?
O12A H12A 0.8400 . ?
C29A C30A 1.393(8) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.382(8) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.376(8) . ?
C31A C33A 1.549(8) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.505(10) . ?
C33A C36A 1.512(10) . ?
C33A C35A 1.583(9) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A C37A 1.576(11) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.452(13) . ?
C37A C39A 1.506(11) . ?
C37A C40A 1.540(9) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
N11A C41A 1.478(6) . ?
C41A C42A 1.514(7) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A N12A 1.469(6) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
N12A C44A 1.466(7) . ?
N12A C43A 1.467(7) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
O11B C11B 1.371(7) . ?
O11B H11B 0.8400 . ?
C11B C16B 1.407(8) . ?
C11B C12B 1.411(9) . ?
C12B C13B 1.398(8) . ?
C12B C25B 1.472(8) . ?
C13B C14B 1.411(7) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.381(6) . ?
C14B C17B 1.521(7) . ?
C15B C16B 1.393(7) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.557(7) . ?
C17B C23B 1.559(10) . ?
C17B C24B 1.568(9) . ?
C18B C19B 1.544(9) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.504(10) . ?
C19B C22B 1.515(10) . ?
C19B C21B 1.573(9) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B N11B 1.478(6) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B N11B 1.488(6) . ?
C26B C27B 1.520(7) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.372(7) . ?
C27B C32B 1.396(7) . ?
C28B O12B 1.370(6) . ?
C28B C29B 1.407(8) . ?
O12B H12B 0.8400 . ?
C29B C30B 1.377(9) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.407(9) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.410(8) . ?
C31B C33B 1.486(11) . ?
C31B C33C 1.583(12) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.494(13) . ?
C33B C35B 1.553(13) . ?
C33B C36B 1.596(12) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B C37B 1.520(14) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.499(16) . ?
C37B C39B 1.542(15) . ?
C37B C40B 1.574(16) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C33C C34C 1.512(15) . ?
C33C C36C 1.561(13) . ?
C33C C35C 1.597(14) . ?
C34C H34G 0.9800 . ?
C34C H34H 0.9800 . ?
C34C H34I 0.9800 . ?
C35C H35G 0.9800 . ?
C35C H35H 0.9800 . ?
C35C H35I 0.9800 . ?
C36C C37C 1.508(14) . ?
C36C H36E 0.9900 . ?
C36C H36F 0.9900 . ?
C37C C38C 1.480(16) . ?
C37C C39C 1.526(14) . ?
C37C C40C 1.562(17) . ?
C38C H38G 0.9800 . ?
C38C H38H 0.9800 . ?
C38C H38I 0.9800 . ?
C39C H39G 0.9800 . ?
C39C H39H 0.9800 . ?
C39C H39I 0.9800 . ?
C40C H40G 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?
N11B C41B 1.490(6) . ?
C41B C42B 1.530(7) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B N12B 1.481(6) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
N12B C44B 1.463(7) . ?
N12B C43B 1.465(7) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 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
C11A O11A H11A 109.5 . . ?
O11A C11A C12A 123.9(6) . . ?
O11A C11A C16A 119.2(5) . . ?
C12A C11A C16A 116.9(6) . . ?
C11A C12A C13A 120.7(6) . . ?
C11A C12A C25A 120.5(5) . . ?
C13A C12A C25A 118.7(5) . . ?
C12A C13A C14A 122.5(5) . . ?
C12A C13A H13A 118.8 . . ?
C14A C13A H13A 118.8 . . ?
C15A C14A C13A 115.1(5) . . ?
C15A C14A C17A 122.7(5) . . ?
C13A C14A C17A 122.3(4) . . ?
C16A C15A C14A 122.1(5) . . ?
C16A C15A H15A 118.9 . . ?
C14A C15A H15A 118.9 . . ?
C15A C16A C11A 122.7(5) . . ?
C15A C16A H16A 118.7 . . ?
C11A C16A H16A 118.7 . . ?
C24A C17A C23A 105.6(6) . . ?
C24A C17A C14A 112.2(5) . . ?
C23A C17A C14A 107.5(5) . . ?
C24A C17A C18A 114.6(6) . . ?
C23A C17A C18A 104.4(5) . . ?
C14A C17A C18A 111.8(4) . . ?
C17A C18A C19A 125.7(5) . . ?
C17A C18A H18A 105.9 . . ?
C19A C18A H18A 105.9 . . ?
C17A C18A H18B 105.9 . . ?
C19A C18A H18B 105.9 . . ?
H18A C18A H18B 106.2 . . ?
C20A C19A C21A 108.5(8) . . ?
C20A C19A C18A 110.9(6) . . ?
C21A C19A C18A 113.7(6) . . ?
C20A C19A C22A 109.8(8) . . ?
C21A C19A C22A 107.8(6) . . ?
C18A C19A C22A 106.0(6) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C17A C23A H23A 109.5 . . ?
C17A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C17A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C17A C24A H24A 109.5 . . ?
C17A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C17A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N11A C25A C12A 112.3(4) . . ?
N11A C25A H25A 109.2 . . ?
C12A C25A H25A 109.2 . . ?
N11A C25A H25B 109.2 . . ?
C12A C25A H25B 109.2 . . ?
H25A C25A H25B 107.9 . . ?
N11A C26A C27A 113.6(4) . . ?
N11A C26A H26A 108.8 . . ?
C27A C26A H26A 108.8 . . ?
N11A C26A H26B 108.8 . . ?
C27A C26A H26B 108.8 . . ?
H26A C26A H26B 107.7 . . ?
C32A C27A C28A 117.5(5) . . ?
C32A C27A C26A 123.0(5) . . ?
C28A C27A C26A 119.4(5) . . ?
O12A C28A C29A 119.4(5) . . ?
O12A C28A C27A 120.6(5) . . ?
C29A C28A C27A 120.1(5) . . ?
C28A O12A H12A 109.5 . . ?
C28A C29A C30A 119.8(5) . . ?
C28A C29A H29A 120.1 . . ?
C30A C29A H29A 120.1 . . ?
C31A C30A C29A 121.4(5) . . ?
C31A C30A H30A 119.3 . . ?
C29A C30A H30A 119.3 . . ?
C32A C31A C30A 117.4(5) . . ?
C32A C31A C33A 121.4(5) . . ?
C30A C31A C33A 121.2(6) . . ?
C27A C32A C31A 123.8(5) . . ?
C27A C32A H32A 118.1 . . ?
C31A C32A H32A 118.1 . . ?
C34A C33A C36A 110.1(6) . . ?
C34A C33A C31A 108.2(6) . . ?
C36A C33A C31A 112.6(5) . . ?
C34A C33A C35A 103.9(6) . . ?
C36A C33A C35A 112.3(7) . . ?
C31A C33A C35A 109.3(6) . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33A C36A C37A 125.0(6) . . ?
C33A C36A H36A 106.2 . . ?
C37A C36A H36A 106.4 . . ?
C33A C36A H36B 105.0 . . ?
C37A C36A H36B 106.4 . . ?
H36A C36A H36B 106.5 . . ?
C38A C37A C39A 114.4(8) . . ?
C38A C37A C40A 107.2(8) . . ?
C39A C37A C40A 106.7(6) . . ?
C38A C37A C36A 117.7(7) . . ?
C39A C37A C36A 108.8(7) . . ?
C40A C37A C36A 100.5(7) . . ?
C37A C38A H38A 108.7 . . ?
C37A C38A H38B 110.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.2 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37A C40A H40A 109.5 . . ?
C37A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C26A N11A C41A 110.4(4) . . ?
C26A N11A C25A 109.1(4) . . ?
C41A N11A C25A 111.8(4) . . ?
N11A C41A C42A 113.8(4) . . ?
N11A C41A H41A 108.8 . . ?
C42A C41A H41A 108.8 . . ?
N11A C41A H41B 108.8 . . ?
C42A C41A H41B 108.8 . . ?
H41A C41A H41B 107.7 . . ?
N12A C42A C41A 113.4(4) . . ?
N12A C42A H42A 108.9 . . ?
C41A C42A H42A 108.9 . . ?
N12A C42A H42B 108.9 . . ?
C41A C42A H42B 108.9 . . ?
H42A C42A H42B 107.7 . . ?
C44A N12A C43A 108.7(4) . . ?
C44A N12A C42A 110.7(4) . . ?
C43A N12A C42A 111.0(4) . . ?
N12A C43A H43A 109.5 . . ?
N12A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
N12A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
N12A C44A H44A 109.5 . . ?
N12A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
N12A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C11B O11B H11B 109.5 . . ?
O11B C11B C16B 114.8(5) . . ?
O11B C11B C12B 125.2(6) . . ?
C16B C11B C12B 120.0(6) . . ?
C13B C12B C11B 117.3(6) . . ?
C13B C12B C25B 123.6(5) . . ?
C11B C12B C25B 119.1(5) . . ?
C12B C13B C14B 124.2(5) . . ?
C12B C13B H13B 117.9 . . ?
C14B C13B H13B 117.9 . . ?
C15B C14B C13B 115.9(5) . . ?
C15B C14B C17B 124.7(5) . . ?
C13B C14B C17B 119.4(4) . . ?
C14B C15B C16B 122.9(5) . . ?
C14B C15B H15B 118.5 . . ?
C16B C15B H15B 118.5 . . ?
C15B C16B C11B 119.6(5) . . ?
C15B C16B H16B 120.2 . . ?
C11B C16B H16B 120.2 . . ?
C14B C17B C18B 112.5(4) . . ?
C14B C17B C23B 108.0(5) . . ?
C18B C17B C23B 104.4(5) . . ?
C14B C17B C24B 111.9(4) . . ?
C18B C17B C24B 109.6(5) . . ?
C23B C17B C24B 110.3(6) . . ?
C19B C18B C17B 125.6(5) . . ?
C19B C18B H18C 105.9 . . ?
C17B C18B H18C 105.9 . . ?
C19B C18B H18D 105.9 . . ?
C17B C18B H18D 105.9 . . ?
H18C C18B H18D 106.2 . . ?
C20B C19B C22B 113.3(7) . . ?
C20B C19B C18B 113.2(6) . . ?
C22B C19B C18B 112.6(6) . . ?
C20B C19B C21B 105.2(6) . . ?
C22B C19B C21B 107.8(6) . . ?
C18B C19B C21B 103.9(6) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C17B C23B H23D 109.5 . . ?
C17B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C17B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C17B C24B H24D 109.5 . . ?
C17B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C17B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C12B C25B N11B 113.0(4) . . ?
C12B C25B H25C 109.0 . . ?
N11B C25B H25C 109.0 . . ?
C12B C25B H25D 109.0 . . ?
N11B C25B H25D 109.0 . . ?
H25C C25B H25D 107.8 . . ?
N11B C26B C27B 112.2(4) . . ?
N11B C26B H26C 109.2 . . ?
C27B C26B H26C 109.2 . . ?
N11B C26B H26D 109.2 . . ?
C27B C26B H26D 109.2 . . ?
H26C C26B H26D 107.9 . . ?
C28B C27B C32B 119.4(5) . . ?
C28B C27B C26B 120.4(5) . . ?
C32B C27B C26B 120.1(4) . . ?
O12B C28B C27B 122.6(5) . . ?
O12B C28B C29B 117.6(5) . . ?
C27B C28B C29B 119.9(5) . . ?
C28B O12B H12B 109.5 . . ?
C30B C29B C28B 120.1(5) . . ?
C30B C29B H29B 119.9 . . ?
C28B C29B H29B 119.9 . . ?
C29B C30B C31B 121.8(6) . . ?
C29B C30B H30B 119.1 . . ?
C31B C30B H30B 119.1 . . ?
C30B C31B C32B 116.2(6) . . ?
C30B C31B C33B 115.9(7) . . ?
C32B C31B C33B 127.8(7) . . ?
C30B C31B C33C 130.6(7) . . ?
C32B C31B C33C 113.1(7) . . ?
C27B C32B C31B 122.5(5) . . ?
C27B C32B H32B 118.8 . . ?
C31B C32B H32B 118.8 . . ?
C31B C33B C34B 117.0(9) . . ?
C31B C33B C35B 103.2(8) . . ?
C34B C33B C35B 110.5(9) . . ?
C31B C33B C36B 106.0(7) . . ?
C34B C33B C36B 113.3(8) . . ?
C35B C33B C36B 105.7(8) . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C37B C36B C33B 120.8(9) . . ?
C37B C36B H36C 107.1 . . ?
C33B C36B H36C 107.1 . . ?
C37B C36B H36D 107.1 . . ?
C33B C36B H36D 107.1 . . ?
H36C C36B H36D 106.8 . . ?
C38B C37B C36B 118.8(12) . . ?
C38B C37B C39B 108.2(11) . . ?
C36B C37B C39B 108.4(10) . . ?
C38B C37B C40B 106.8(10) . . ?
C36B C37B C40B 110.6(11) . . ?
C39B C37B C40B 102.8(11) . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C34C C33C C36C 105.9(10) . . ?
C34C C33C C31B 104.5(9) . . ?
C36C C33C C31B 114.1(8) . . ?
C34C C33C C35C 103.9(9) . . ?
C36C C33C C35C 106.6(9) . . ?
C31B C33C C35C 120.4(9) . . ?
C33C C34C H34G 109.5 . . ?
C33C C34C H34H 109.5 . . ?
H34G C34C H34H 109.5 . . ?
C33C C34C H34I 109.5 . . ?
H34G C34C H34I 109.5 . . ?
H34H C34C H34I 109.5 . . ?
C33C C35C H35G 109.5 . . ?
C33C C35C H35H 109.5 . . ?
H35G C35C H35H 109.5 . . ?
C33C C35C H35I 109.5 . . ?
H35G C35C H35I 109.5 . . ?
H35H C35C H35I 109.5 . . ?
C37C C36C C33C 121.9(10) . . ?
C37C C36C H36E 106.8 . . ?
C33C C36C H36E 106.8 . . ?
C37C C36C H36F 106.8 . . ?
C33C C36C H36F 106.8 . . ?
H36E C36C H36F 106.7 . . ?
C38C C37C C36C 115.3(12) . . ?
C38C C37C C39C 107.4(11) . . ?
C36C C37C C39C 115.9(11) . . ?
C38C C37C C40C 107.9(12) . . ?
C36C C37C C40C 100.8(11) . . ?
C39C C37C C40C 109.0(13) . . ?
C37C C38C H38G 109.5 . . ?
C37C C38C H38H 109.5 . . ?
H38G C38C H38H 109.5 . . ?
C37C C38C H38I 109.5 . . ?
H38G C38C H38I 109.5 . . ?
H38H C38C H38I 109.5 . . ?
C37C C39C H39G 109.5 . . ?
C37C C39C H39H 109.5 . . ?
H39G C39C H39H 109.5 . . ?
C37C C39C H39I 109.5 . . ?
H39G C39C H39I 109.5 . . ?
H39H C39C H39I 109.5 . . ?
C37C C40C H40G 109.5 . . ?
C37C C40C H40H 109.5 . . ?
H40G C40C H40H 109.5 . . ?
C37C C40C H40I 109.5 . . ?
H40G C40C H40I 109.5 . . ?
H40H C40C H40I 109.5 . . ?
C25B N11B C26B 108.4(4) . . ?
C25B N11B C41B 112.6(4) . . ?
C26B N11B C41B 110.0(4) . . ?
N11B C41B C42B 111.9(4) . . ?
N11B C41B H41C 109.2 . . ?
C42B C41B H41C 109.2 . . ?
N11B C41B H41D 109.2 . . ?
C42B C41B H41D 109.2 . . ?
H41C C41B H41D 107.9 . . ?
N12B C42B C41B 113.6(4) . . ?
N12B C42B H42C 108.8 . . ?
C41B C42B H42C 108.8 . . ?
N12B C42B H42D 108.8 . . ?
C41B C42B H42D 108.8 . . ?
H42C C42B H42D 107.7 . . ?
C44B N12B C43B 109.5(4) . . ?
C44B N12B C42B 110.7(4) . . ?
C43B N12B C42B 109.6(4) . . ?
N12B C43B H43D 109.5 . . ?
N12B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
N12B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
N12B C44B H44D 109.5 . . ?
N12B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
N12B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 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
O11A C11A C12A C13A 178.7(6) . . . . ?
C16A C11A C12A C13A -2.7(10) . . . . ?
O11A C11A C12A C25A 2.4(10) . . . . ?
C16A C11A C12A C25A -179.0(6) . . . . ?
C11A C12A C13A C14A 0.8(9) . . . . ?
C25A C12A C13A C14A 177.2(5) . . . . ?
C12A C13A C14A C15A 1.1(8) . . . . ?
C12A C13A C14A C17A -177.6(5) . . . . ?
C13A C14A C15A C16A -1.0(8) . . . . ?
C17A C14A C15A C16A 177.7(5) . . . . ?
C14A C15A C16A C11A -1.0(9) . . . . ?
O11A C11A C16A C15A -178.5(6) . . . . ?
C12A C11A C16A C15A 2.8(10) . . . . ?
C15A C14A C17A C24A 7.3(8) . . . . ?
C13A C14A C17A C24A -174.1(6) . . . . ?
C15A C14A C17A C23A 122.9(6) . . . . ?
C13A C14A C17A C23A -58.4(7) . . . . ?
C15A C14A C17A C18A -123.1(5) . . . . ?
C13A C14A C17A C18A 55.5(7) . . . . ?
C24A C17A C18A C19A -65.6(8) . . . . ?
C23A C17A C18A C19A 179.4(6) . . . . ?
C14A C17A C18A C19A 63.5(7) . . . . ?
C17A C18A C19A C20A 66.2(10) . . . . ?
C17A C18A C19A C21A -56.4(9) . . . . ?
C17A C18A C19A C22A -174.7(6) . . . . ?
C11A C12A C25A N11A -66.0(7) . . . . ?
C13A C12A C25A N11A 117.6(6) . . . . ?
N11A C26A C27A C32A 137.6(5) . . . . ?
N11A C26A C27A C28A -46.8(7) . . . . ?
C32A C27A C28A O12A -177.9(5) . . . . ?
C26A C27A C28A O12A 6.3(8) . . . . ?
C32A C27A C28A C29A 2.5(8) . . . . ?
C26A C27A C28A C29A -173.3(5) . . . . ?
O12A C28A C29A C30A 179.9(5) . . . . ?
C27A C28A C29A C30A -0.5(8) . . . . ?
C28A C29A C30A C31A -2.1(9) . . . . ?
C29A C30A C31A C32A 2.5(9) . . . . ?
C29A C30A C31A C33A -177.1(6) . . . . ?
C28A C27A C32A C31A -2.1(9) . . . . ?
C26A C27A C32A C31A 173.5(5) . . . . ?
C30A C31A C32A C27A -0.4(9) . . . . ?
C33A C31A C32A C27A 179.2(6) . . . . ?
C32A C31A C33A C34A 56.1(8) . . . . ?
C30A C31A C33A C34A -124.3(7) . . . . ?
C32A C31A C33A C36A -65.8(8) . . . . ?
C30A C31A C33A C36A 113.8(7) . . . . ?
C32A C31A C33A C35A 168.6(6) . . . . ?
C30A C31A C33A C35A -11.8(8) . . . . ?
C34A C33A C36A C37A 172.3(7) . . . . ?
C31A C33A C36A C37A -66.8(9) . . . . ?
C35A C33A C36A C37A 57.1(9) . . . . ?
C33A C36A C37A C38A -71.2(11) . . . . ?
C33A C36A C37A C39A 61.0(9) . . . . ?
C33A C36A C37A C40A 172.9(7) . . . . ?
C27A C26A N11A C41A -71.6(5) . . . . ?
C27A C26A N11A C25A 165.2(4) . . . . ?
C12A C25A N11A C26A -79.2(5) . . . . ?
C12A C25A N11A C41A 158.5(4) . . . . ?
C26A N11A C41A C42A 177.9(4) . . . . ?
C25A N11A C41A C42A -60.5(5) . . . . ?
N11A C41A C42A N12A -41.1(6) . . . . ?
C41A C42A N12A C44A 166.9(5) . . . . ?
C41A C42A N12A C43A -72.3(6) . . . . ?
O11B C11B C12B C13B -178.7(6) . . . . ?
C16B C11B C12B C13B 0.7(10) . . . . ?
O11B C11B C12B C25B 0.1(10) . . . . ?
C16B C11B C12B C25B 179.5(6) . . . . ?
C11B C12B C13B C14B 2.0(9) . . . . ?
C25B C12B C13B C14B -176.7(5) . . . . ?
C12B C13B C14B C15B -2.2(8) . . . . ?
C12B C13B C14B C17B 176.9(5) . . . . ?
C13B C14B C15B C16B -0.2(8) . . . . ?
C17B C14B C15B C16B -179.4(5) . . . . ?
C14B C15B C16B C11B 2.8(8) . . . . ?
O11B C11B C16B C15B 176.4(5) . . . . ?
C12B C11B C16B C15B -3.0(9) . . . . ?
C15B C14B C17B C18B 121.4(5) . . . . ?
C13B C14B C17B C18B -57.8(7) . . . . ?
C15B C14B C17B C23B -124.0(7) . . . . ?
C13B C14B C17B C23B 56.9(7) . . . . ?
C15B C14B C17B C24B -2.5(8) . . . . ?
C13B C14B C17B C24B 178.4(5) . . . . ?
C14B C17B C18B C19B -62.2(7) . . . . ?
C23B C17B C18B C19B -179.0(6) . . . . ?
C24B C17B C18B C19B 62.9(7) . . . . ?
C17B C18B C19B C20B -72.6(8) . . . . ?
C17B C18B C19B C22B 57.6(8) . . . . ?
C17B C18B C19B C21B 173.9(6) . . . . ?
C13B C12B C25B N11B -116.4(7) . . . . ?
C11B C12B C25B N11B 65.0(7) . . . . ?
N11B C26B C27B C28B 45.0(7) . . . . ?
N11B C26B C27B C32B -140.0(5) . . . . ?
C32B C27B C28B O12B 179.8(5) . . . . ?
C26B C27B C28B O12B -5.2(8) . . . . ?
C32B C27B C28B C29B -1.2(8) . . . . ?
C26B C27B C28B C29B 173.8(5) . . . . ?
O12B C28B C29B C30B 176.5(6) . . . . ?
C27B C28B C29B C30B -2.5(9) . . . . ?
C28B C29B C30B C31B 4.8(10) . . . . ?
C29B C30B C31B C32B -3.2(9) . . . . ?
C29B C30B C31B C33B 179.9(7) . . . . ?
C29B C30B C31B C33C 173.2(8) . . . . ?
C28B C27B C32B C31B 2.9(8) . . . . ?
C26B C27B C32B C31B -172.2(5) . . . . ?
C30B C31B C32B C27B -0.7(8) . . . . ?
C33B C31B C32B C27B 175.8(7) . . . . ?
C33C C31B C32B C27B -177.6(7) . . . . ?
C30B C31B C33B C34B 4.8(11) . . . . ?
C32B C31B C33B C34B -171.7(8) . . . . ?
C33C C31B C33B C34B 166(3) . . . . ?
C30B C31B C33B C35B 126.3(8) . . . . ?
C32B C31B C33B C35B -50.2(11) . . . . ?
C33C C31B C33B C35B -73(2) . . . . ?
C30B C31B C33B C36B -122.7(8) . . . . ?
C32B C31B C33B C36B 60.8(10) . . . . ?
C33C C31B C33B C36B 38(2) . . . . ?
C31B C33B C36B C37B 72.0(13) . . . . ?
C34B C33B C36B C37B -57.7(13) . . . . ?
C35B C33B C36B C37B -178.9(11) . . . . ?
C33B C36B C37B C38B -48.0(16) . . . . ?
C33B C36B C37B C39B -172.0(10) . . . . ?
C33B C36B C37B C40B 76.0(14) . . . . ?
C30B C31B C33C C34C 63.9(11) . . . . ?
C32B C31B C33C C34C -119.7(9) . . . . ?
C33B C31B C33C C34C 41(2) . . . . ?
C30B C31B C33C C36C -51.4(13) . . . . ?
C32B C31B C33C C36C 125.0(9) . . . . ?
C33B C31B C33C C36C -74(2) . . . . ?
C30B C31B C33C C35C 180.0(9) . . . . ?
C32B C31B C33C C35C -3.6(13) . . . . ?
C33B C31B C33C C35C 157(3) . . . . ?
C34C C33C C36C C37C 171.1(11) . . . . ?
C31B C33C C36C C37C -74.4(13) . . . . ?
C35C C33C C36C C37C 60.9(13) . . . . ?
C33C C36C C37C C38C 49.7(15) . . . . ?
C33C C36C C37C C39C -77.0(16) . . . . ?
C33C C36C C37C C40C 165.5(12) . . . . ?
C12B C25B N11B C26B 76.8(5) . . . . ?
C12B C25B N11B C41B -161.2(4) . . . . ?
C27B C26B N11B C25B -165.1(4) . . . . ?
C27B C26B N11B C41B 71.3(5) . . . . ?
C25B N11B C41B C42B 60.3(5) . . . . ?
C26B N11B C41B C42B -178.6(4) . . . . ?
N11B C41B C42B N12B 42.9(6) . . . . ?
C41B C42B N12B C44B 71.8(6) . . . . ?
C41B C42B N12B C43B -167.4(5) . . . . ?

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
O11A H11A N12A 0.84 2.01 2.759(6) 147.6 .
O12A H12A N11A 0.84 1.98 2.720(5) 146.2 .
O11B H11B N11B 0.84 2.51 3.112(5) 129.7 .
O11A H11A N11A 0.84 2.61 3.114(5) 120.2 .
O11B H11B N12B 0.84 2.20 2.764(6) 124.9 .
O12B H12B N11B 0.84 2.00 2.729(5) 145.5 .
C26A H26B O12A 0.99 2.41 3.384(6) 167.4 3
C13A H13A O11A 0.95 2.57 3.500(6) 166.6 3
C44A H44C O12A 0.98 2.55 3.516(8) 170.1 1_545
C26B H26C O12B 0.99 2.39 3.356(6) 166.0 3_465
C13B H13B O11B 0.95 2.57 3.495(6) 163.6 3_465

_diffrn_measured_fraction_theta_max 0.915
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.062


_database_code_depnum_ccdc_archive 'CCDC 932554'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mgz
#TrackingRef 'mgzK.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H52 Mg2 N4 O4, C H2 Cl2 '
_chemical_formula_sum            'C41 H54 Cl2 Mg2 N4 O4'
_chemical_formula_weight         786.40

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   Pbca
_symmetry_Int_Tables_number      61

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.6849(5)
_cell_length_b                   19.2750(5)
_cell_length_c                   22.5718(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8129.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9809
_cell_measurement_theta_min      5
_cell_measurement_theta_max      39

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3344
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9521
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       \OMEGA
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55905
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_sigmaI/netI    0.1071
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.65
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9240
_reflns_number_gt                4736
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Kuma KM4 software 1996'
_computing_cell_refinement       'Kuma KM4 software 1996'
_computing_data_reduction        'Kuma KM4 software 1996'
_computing_structure_solution    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_refinement  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXTL-NT V5.1, Bruker AXS 1999'

_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^)+(0.0278P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9240
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
Mg1 Mg 0.24886(3) 0.00255(3) 0.17254(3) 0.02311(17) Uani 1 1 d . A .
Mg2 Mg 0.18100(3) 0.09304(3) 0.26890(3) 0.02326(18) Uani 1 1 d . . .
O11 O 0.21361(6) -0.09031(7) 0.16438(7) 0.0305(4) Uani 1 1 d . . .
O12 O 0.26442(6) 0.02905(6) 0.25712(7) 0.0242(4) Uani 1 1 d . . .
O21 O 0.16804(6) 0.06949(6) 0.18461(7) 0.0245(4) Uani 1 1 d . . .
O22 O 0.11991(6) 0.04986(6) 0.32680(7) 0.0272(4) Uani 1 1 d . . .
N11 N 0.36299(8) -0.03158(8) 0.16680(8) 0.0242(4) Uani 1 1 d . . .
N12 N 0.28013(8) 0.04849(9) 0.08476(9) 0.0294(5) Uani 1 1 d . . .
N21 N 0.10499(7) 0.18146(8) 0.25879(8) 0.0228(4) Uani 1 1 d . . .
N22 N 0.24876(8) 0.17878(8) 0.30302(9) 0.0303(5) Uani 1 1 d . . .
C11 C 0.36421(9) -0.10891(10) 0.17213(11) 0.0258(5) Uani 1 1 d . A .
H11A H 0.3467 -0.1222 0.2119 0.031 Uiso 1 1 calc R . .
H11B H 0.4142 -0.1253 0.1685 0.031 Uiso 1 1 calc R . .
C12 C 0.40498(9) 0.00032(10) 0.21606(11) 0.0272(6) Uani 1 1 d . A .
H12A H 0.4022 0.0514 0.2127 0.033 Uiso 1 1 calc R . .
H12B H 0.4559 -0.0132 0.2118 0.033 Uiso 1 1 calc R . .
C17 C 0.31916(10) -0.14431(10) 0.12597(10) 0.0242(5) Uani 1 1 d . . .
C18 C 0.24411(10) -0.13367(10) 0.12610(11) 0.0273(6) Uani 1 1 d . A .
C19 C 0.20407(10) -0.16856(10) 0.08319(11) 0.0317(6) Uani 1 1 d . . .
H19 H 0.1534 -0.1639 0.0833 0.038 Uiso 1 1 calc R A .
C20 C 0.23617(10) -0.20964(10) 0.04060(11) 0.0316(6) Uani 1 1 d . A .
H20 H 0.2073 -0.2316 0.0115 0.038 Uiso 1 1 calc R . .
C21 C 0.31005(11) -0.21942(10) 0.03957(11) 0.0299(6) Uani 1 1 d . . .
C22 C 0.34975(10) -0.18659(10) 0.08332(11) 0.0271(5) Uani 1 1 d . A .
H22 H 0.4001 -0.1934 0.0840 0.033 Uiso 1 1 calc R . .
C23 C 0.34606(11) -0.26352(11) -0.00699(11) 0.0401(7) Uani 1 1 d . A .
H23A H 0.3753 -0.2339 -0.0327 0.060 Uiso 1 1 calc R . .
H23B H 0.3096 -0.2872 -0.0308 0.060 Uiso 1 1 calc R . .
H23C H 0.3767 -0.2981 0.0123 0.060 Uiso 1 1 calc R . .
C31 C 0.37933(9) -0.02081(10) 0.27629(11) 0.0235(5) Uani 1 1 d . . .
C32 C 0.30918(10) -0.00536(10) 0.29408(11) 0.0241(5) Uani 1 1 d . A .
C33 C 0.28691(10) -0.02738(10) 0.34981(11) 0.0284(6) Uani 1 1 d . . .
H33 H 0.2400 -0.0165 0.3631 0.034 Uiso 1 1 calc R A .
C34 C 0.33251(10) -0.06507(10) 0.38635(11) 0.0300(6) Uani 1 1 d . A .
H34 H 0.3160 -0.0799 0.4241 0.036 Uiso 1 1 calc R . .
C35 C 0.40166(10) -0.08148(10) 0.36888(11) 0.0278(6) Uani 1 1 d . . .
C36 C 0.42383(10) -0.05789(10) 0.31407(11) 0.0265(6) Uani 1 1 d . A .
H36 H 0.4714 -0.0674 0.3017 0.032 Uiso 1 1 calc R . .
C37 C 0.45095(10) -0.12472(10) 0.40743(11) 0.0328(6) Uani 1 1 d . A .
H37A H 0.4394 -0.1740 0.4025 0.049 Uiso 1 1 calc R . .
H37B H 0.4445 -0.1116 0.4490 0.049 Uiso 1 1 calc R . .
H37C H 0.5007 -0.1166 0.3957 0.049 Uiso 1 1 calc R . .
C51 C 0.03347(9) 0.16049(10) 0.28247(10) 0.0238(5) Uani 1 1 d . . .
H51A H -0.0004 0.1995 0.2774 0.029 Uiso 1 1 calc R . .
H51B H 0.0153 0.1208 0.2590 0.029 Uiso 1 1 calc R . .
C52 C 0.09840(10) 0.20030(10) 0.19526(11) 0.0262(5) Uani 1 1 d . . .
H52A H 0.1460 0.2148 0.1805 0.031 Uiso 1 1 calc R . .
H52B H 0.0659 0.2407 0.1918 0.031 Uiso 1 1 calc R . .
C53 C 0.13388(9) 0.24116(10) 0.29275(11) 0.0262(5) Uani 1 1 d . . .
H53A H 0.1214 0.2359 0.3351 0.031 Uiso 1 1 calc R . .
H53B H 0.1120 0.2847 0.2781 0.031 Uiso 1 1 calc R . .
C54 C 0.21478(10) 0.24532(10) 0.28622(11) 0.0306(6) Uani 1 1 d . . .
H54A H 0.2270 0.2566 0.2446 0.037 Uiso 1 1 calc R . .
H54B H 0.2335 0.2829 0.3118 0.037 Uiso 1 1 calc R . .
C55 C 0.24846(12) 0.17033(11) 0.36785(12) 0.0417(7) Uani 1 1 d . . .
H55A H 0.2728 0.1270 0.3784 0.063 Uiso 1 1 calc R . .
H55B H 0.1989 0.1688 0.3821 0.063 Uiso 1 1 calc R . .
H55C H 0.2734 0.2095 0.3862 0.063 Uiso 1 1 calc R . .
C56 C 0.32378(10) 0.17795(12) 0.28217(13) 0.0489(8) Uani 1 1 d . . .
H56A H 0.3502 0.2162 0.3007 0.073 Uiso 1 1 calc R . .
H56B H 0.3248 0.1834 0.2390 0.073 Uiso 1 1 calc R . .
H56C H 0.3461 0.1337 0.2930 0.073 Uiso 1 1 calc R . .
C57 C 0.03544(9) 0.14054(10) 0.34612(10) 0.0207(5) Uani 1 1 d . . .
C58 C 0.07810(9) 0.08362(10) 0.36456(11) 0.0247(5) Uani 1 1 d . . .
C59 C 0.07558(9) 0.06483(11) 0.42466(12) 0.0283(6) Uani 1 1 d . . .
H59 H 0.1025 0.0260 0.4379 0.034 Uiso 1 1 calc R . .
C60 C 0.03470(10) 0.10164(11) 0.46501(11) 0.0323(6) Uani 1 1 d . . .
H60 H 0.0338 0.0871 0.5052 0.039 Uiso 1 1 calc R . .
C61 C -0.00520(9) 0.15951(11) 0.44801(12) 0.0290(6) Uani 1 1 d . . .
C62 C -0.00415(9) 0.17670(10) 0.38832(11) 0.0248(5) Uani 1 1 d . . .
H62 H -0.0319 0.2152 0.3755 0.030 Uiso 1 1 calc R . .
C63 C -0.04634(11) 0.20192(13) 0.49254(12) 0.0437(7) Uani 1 1 d . . .
H63A H -0.0706 0.1709 0.5204 0.065 Uiso 1 1 calc R . .
H63B H -0.0819 0.2304 0.4719 0.065 Uiso 1 1 calc R . .
H63C H -0.0132 0.2321 0.5143 0.065 Uiso 1 1 calc R . .
C71 C 0.07075(9) 0.14328(10) 0.15612(10) 0.0230(5) Uani 1 1 d . . .
C72 C 0.10776(9) 0.08005(10) 0.15210(10) 0.0226(5) Uani 1 1 d . . .
C73 C 0.08159(9) 0.02887(11) 0.11462(10) 0.0267(6) Uani 1 1 d . . .
H73 H 0.1055 -0.0145 0.1123 0.032 Uiso 1 1 calc R . .
C74 C 0.02095(10) 0.04036(10) 0.08062(11) 0.0284(5) Uani 1 1 d . . .
H74 H 0.0047 0.0051 0.0545 0.034 Uiso 1 1 calc R . .
C75 C -0.01675(10) 0.10273(11) 0.08397(11) 0.0276(5) Uani 1 1 d . . .
C76 C 0.00935(10) 0.15267(10) 0.12216(10) 0.0267(5) Uani 1 1 d . . .
H76 H -0.0158 0.1954 0.1254 0.032 Uiso 1 1 calc R . .
C77 C -0.08403(10) 0.11271(12) 0.04774(12) 0.0380(6) Uani 1 1 d . . .
H77A H -0.1034 0.1592 0.0550 0.057 Uiso 1 1 calc R . .
H77B H -0.1196 0.0778 0.0592 0.057 Uiso 1 1 calc R . .
H77C H -0.0727 0.1076 0.0056 0.057 Uiso 1 1 calc R . .
C1 C 0.62758(12) 0.88896(12) 0.20683(14) 0.0583(9) Uani 1 1 d . . .
H1A H 0.6760 0.8862 0.2245 0.070 Uiso 1 1 calc R . .
H1B H 0.6122 0.9381 0.2075 0.070 Uiso 1 1 calc R . .
Cl1 Cl 0.56747(3) 0.83840(4) 0.24885(5) 0.0942(4) Uani 1 1 d . . .
Cl2 Cl 0.63058(5) 0.85897(4) 0.13254(5) 0.0938(3) Uani 1 1 d . . .
C13A C 0.39395(11) -0.00966(11) 0.10922(11) 0.0322(6) Uani 0.733(5) 1 d P A 1
H13A H 0.3880 -0.0475 0.0799 0.039 Uiso 0.733(5) 1 calc PR A 1
H13B H 0.4459 -0.0011 0.1141 0.039 Uiso 0.733(5) 1 calc PR A 1
C14A C 0.35876(14) 0.05469(18) 0.08641(16) 0.0300(10) Uani 0.733(5) 1 d P A 1
H14A H 0.3721 0.0943 0.1120 0.036 Uiso 0.733(5) 1 calc PR A 1
H14B H 0.3766 0.0645 0.0460 0.036 Uiso 0.733(5) 1 calc PR A 1
C15A C 0.25139(19) 0.12057(15) 0.07436(18) 0.0420(11) Uani 0.733(5) 1 d P A 1
H15A H 0.2647 0.1505 0.1077 0.063 Uiso 0.733(5) 1 calc PR A 1
H15B H 0.1991 0.1187 0.0710 0.063 Uiso 0.733(5) 1 calc PR A 1
H15C H 0.2717 0.1393 0.0377 0.063 Uiso 0.733(5) 1 calc PR A 1
C16A C 0.2568(2) 0.0063(2) 0.03404(19) 0.0355(10) Uani 0.733(5) 1 d P A 1
H16A H 0.2044 0.0072 0.0314 0.053 Uiso 0.733(5) 1 calc PR A 1
H16B H 0.2730 -0.0417 0.0394 0.053 Uiso 0.733(5) 1 calc PR A 1
H16C H 0.2773 0.0251 -0.0025 0.053 Uiso 0.733(5) 1 calc PR A 1
C13B C 0.39395(11) -0.00966(11) 0.10922(11) 0.0322(6) Uani 0.267(5) 1 d P A 2
H13C H 0.4243 0.0317 0.1162 0.039 Uiso 0.267(5) 1 calc PR A 2
H13D H 0.4257 -0.0472 0.0949 0.039 Uiso 0.267(5) 1 calc PR A 2
C14B C 0.3479(4) 0.0054(5) 0.0666(4) 0.027(3) Uani 0.267(5) 1 d P A 2
H14C H 0.3315 -0.0387 0.0487 0.032 Uiso 0.267(5) 1 calc PR A 2
H14D H 0.3738 0.0315 0.0355 0.032 Uiso 0.267(5) 1 calc PR A 2
C15B C 0.2998(6) 0.1190(5) 0.0962(5) 0.047(3) Uiso 0.267(5) 1 d P A 2
H15D H 0.3367 0.1203 0.1270 0.071 Uiso 0.267(5) 1 calc PR A 2
H15E H 0.2577 0.1449 0.1096 0.071 Uiso 0.267(5) 1 calc PR A 2
H15F H 0.3185 0.1401 0.0599 0.071 Uiso 0.267(5) 1 calc PR A 2
C16B C 0.2300(6) 0.0398(8) 0.0367(6) 0.062(4) Uani 0.267(5) 1 d P A 2
H16D H 0.1883 0.0698 0.0434 0.094 Uiso 0.267(5) 1 calc PR A 2
H16E H 0.2144 -0.0087 0.0350 0.094 Uiso 0.267(5) 1 calc PR A 2
H16F H 0.2530 0.0525 -0.0007 0.094 Uiso 0.267(5) 1 calc PR A 2

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
Mg1 0.0240(3) 0.0188(3) 0.0266(5) 0.0000(3) 0.0010(3) 0.0018(3)
Mg2 0.0235(3) 0.0182(3) 0.0281(5) -0.0006(3) 0.0012(3) 0.0002(3)
O11 0.0257(7) 0.0212(8) 0.0447(13) -0.0040(7) 0.0057(7) -0.0002(6)
O12 0.0255(7) 0.0225(7) 0.0247(11) -0.0005(6) -0.0046(7) 0.0036(5)
O21 0.0242(7) 0.0241(7) 0.0253(11) -0.0011(6) -0.0018(7) 0.0049(5)
O22 0.0288(7) 0.0201(8) 0.0326(11) 0.0029(7) 0.0074(7) 0.0043(6)
N11 0.0272(9) 0.0211(9) 0.0243(14) 0.0042(8) 0.0023(8) 0.0010(7)
N12 0.0293(9) 0.0299(11) 0.0291(15) 0.0060(9) -0.0021(9) 0.0023(7)
N21 0.0261(8) 0.0169(9) 0.0253(14) 0.0005(8) 0.0042(8) -0.0015(7)
N22 0.0263(9) 0.0246(10) 0.0401(16) -0.0035(9) 0.0010(9) -0.0006(7)
C11 0.0253(10) 0.0221(11) 0.0300(17) 0.0034(10) 0.0003(10) 0.0044(8)
C12 0.0204(10) 0.0249(11) 0.0363(18) 0.0001(10) -0.0026(10) -0.0008(8)
C17 0.0260(11) 0.0227(11) 0.0239(16) 0.0049(10) 0.0007(10) 0.0023(8)
C18 0.0304(11) 0.0176(10) 0.0338(18) 0.0038(10) 0.0049(11) 0.0026(9)
C19 0.0258(11) 0.0248(12) 0.045(2) -0.0014(11) -0.0027(11) -0.0001(9)
C20 0.0381(13) 0.0265(12) 0.0302(18) -0.0029(11) -0.0025(11) -0.0023(9)
C21 0.0373(12) 0.0254(12) 0.0269(17) 0.0014(10) 0.0006(12) 0.0034(9)
C22 0.0265(10) 0.0267(12) 0.0282(17) 0.0045(11) 0.0000(11) 0.0062(9)
C23 0.0438(13) 0.0411(15) 0.035(2) -0.0092(12) 0.0033(12) 0.0003(10)
C31 0.0229(10) 0.0225(11) 0.0252(17) -0.0018(10) -0.0005(10) -0.0016(8)
C32 0.0267(11) 0.0188(11) 0.0269(17) -0.0054(10) -0.0031(10) -0.0013(8)
C33 0.0279(11) 0.0278(12) 0.0297(18) -0.0070(10) 0.0011(11) 0.0033(9)
C34 0.0344(12) 0.0302(12) 0.0256(17) 0.0013(10) 0.0013(11) 0.0018(9)
C35 0.0300(11) 0.0204(11) 0.0330(18) -0.0027(10) -0.0089(11) -0.0011(9)
C36 0.0204(10) 0.0233(11) 0.0357(19) -0.0063(10) -0.0024(11) 0.0006(8)
C37 0.0360(12) 0.0271(12) 0.0353(19) 0.0011(11) -0.0052(11) 0.0007(9)
C51 0.0240(10) 0.0200(11) 0.0275(17) 0.0007(10) 0.0012(10) 0.0016(8)
C52 0.0297(11) 0.0217(11) 0.0272(17) 0.0061(10) 0.0024(11) 0.0024(8)
C53 0.0322(11) 0.0172(11) 0.0292(17) -0.0019(9) 0.0022(10) 0.0000(8)
C54 0.0356(11) 0.0210(11) 0.0352(18) -0.0056(10) 0.0014(11) -0.0060(9)
C55 0.0455(13) 0.0301(13) 0.049(2) -0.0051(12) -0.0167(14) -0.0001(10)
C56 0.0273(12) 0.0328(14) 0.087(3) -0.0165(13) 0.0038(13) -0.0076(10)
C57 0.0201(10) 0.0202(10) 0.0219(16) -0.0009(9) -0.0012(10) -0.0041(8)
C58 0.0208(10) 0.0236(11) 0.0297(17) -0.0003(10) -0.0020(10) -0.0050(8)
C59 0.0244(10) 0.0303(12) 0.0301(18) 0.0050(11) -0.0008(11) 0.0006(9)
C60 0.0261(11) 0.0492(15) 0.0215(17) 0.0038(12) -0.0051(11) -0.0019(10)
C61 0.0217(11) 0.0394(14) 0.0258(18) -0.0048(11) 0.0001(11) -0.0033(9)
C62 0.0191(10) 0.0274(12) 0.0278(18) -0.0009(10) -0.0004(10) -0.0003(8)
C63 0.0375(13) 0.0596(17) 0.034(2) -0.0095(13) 0.0063(12) 0.0033(11)
C71 0.0234(10) 0.0249(11) 0.0208(16) 0.0035(9) 0.0054(10) 0.0006(8)
C72 0.0215(10) 0.0260(12) 0.0203(16) 0.0028(9) 0.0029(10) -0.0032(8)
C73 0.0265(11) 0.0246(12) 0.0291(18) 0.0006(10) 0.0023(11) -0.0006(8)
C74 0.0273(11) 0.0302(12) 0.0277(17) 0.0009(10) 0.0003(11) -0.0057(9)
C75 0.0226(10) 0.0357(14) 0.0245(17) 0.0072(11) 0.0039(10) -0.0018(9)
C76 0.0271(11) 0.0260(12) 0.0271(17) 0.0073(10) 0.0090(11) 0.0047(9)
C77 0.0288(12) 0.0500(16) 0.035(2) 0.0036(12) -0.0023(11) 0.0041(10)
C1 0.0552(15) 0.0244(14) 0.095(3) -0.0042(14) -0.0259(16) -0.0059(11)
Cl1 0.0547(4) 0.0448(4) 0.1832(12) -0.0323(5) 0.0417(5) -0.0119(3)
Cl2 0.1471(7) 0.0442(5) 0.0901(9) 0.0046(4) -0.0649(6) -0.0169(4)
C13A 0.0323(12) 0.0335(13) 0.0308(18) 0.0068(11) 0.0090(12) 0.0058(9)
C14A 0.0328(17) 0.028(2) 0.029(3) 0.0046(16) 0.0039(15) -0.0046(13)
C15A 0.048(2) 0.0314(19) 0.046(3) 0.0155(17) 0.007(2) 0.0050(15)
C16A 0.030(2) 0.046(2) 0.031(3) 0.007(2) -0.005(2) -0.0038(16)
C13B 0.0323(12) 0.0335(13) 0.0308(18) 0.0068(11) 0.0090(12) 0.0058(9)
C14B 0.025(4) 0.033(6) 0.023(7) 0.010(4) 0.005(4) 0.000(4)
C16B 0.036(7) 0.117(14) 0.034(9) 0.029(9) 0.006(6) 0.016(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O11 1.916(2) . ?
Mg1 O12 1.997(2) . ?
Mg1 O21 2.005(2) . ?
Mg1 N11 2.235(2) . ?
Mg1 N12 2.247(2) . ?
Mg1 C18 2.829(2) . ?
Mg1 Mg2 3.0628(9) . ?
Mg2 O22 1.925(2) . ?
Mg2 O21 1.971(2) . ?
Mg2 O12 2.006(2) . ?
Mg2 N22 2.219(2) . ?
Mg2 N21 2.230(2) . ?
O11 C18 1.330(2) . ?
O12 C32 1.355(2) . ?
O21 C72 1.360(2) . ?
O22 C58 1.327(2) . ?
N11 C13A 1.484(3) . ?
N11 C12 1.493(3) . ?
N11 C11 1.495(2) . ?
N12 C15B 1.432(9) . ?
N12 C16B 1.443(2) . ?
N12 C16A 1.471(4) . ?
N12 C14A 1.475(3) . ?
N12 C15A 1.508(3) . ?
N12 C14B 1.569(8) . ?
N21 C52 1.484(3) . ?
N21 C53 1.484(2) . ?
N21 C51 1.495(2) . ?
N22 C55 1.472(3) . ?
N22 C56 1.479(2) . ?
N22 C54 1.481(2) . ?
C11 C17 1.503(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C31 1.498(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C17 C22 1.385(3) . ?
C17 C18 1.417(3) . ?
C18 C19 1.397(3) . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 C23 1.510(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C36 1.389(3) . ?
C31 C32 1.403(3) . ?
C32 C33 1.391(3) . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(3) . ?
C35 C37 1.517(3) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C51 C57 1.488(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C71 1.502(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.521(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.393(3) . ?
C57 C58 1.419(3) . ?
C58 C59 1.405(3) . ?
C59 C60 1.384(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.395(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(3) . ?
C61 C63 1.506(3) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C71 C76 1.392(3) . ?
C71 C72 1.404(3) . ?
C72 C73 1.388(3) . ?
C73 C74 1.386(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.395(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.381(3) . ?
C75 C77 1.512(3) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C1 Cl1 1.764(3) . ?
C1 Cl2 1.774(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C13A C14A 1.495(4) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 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
O11 Mg1 O12 112.38(7) . . ?
O11 Mg1 O21 110.81(6) . . ?
O12 Mg1 O21 79.35(6) . . ?
O11 Mg1 N11 92.72(6) . . ?
O12 Mg1 N11 89.53(6) . . ?
O21 Mg1 N11 156.32(6) . . ?
O11 Mg1 N12 111.88(8) . . ?
O12 Mg1 N12 134.75(7) . . ?
O21 Mg1 N12 93.56(6) . . ?
N11 Mg1 N12 79.45(6) . . ?
O11 Mg1 C18 24.00(6) . . ?
O12 Mg1 C18 126.59(7) . . ?
O21 Mg1 C18 128.62(6) . . ?
N11 Mg1 C18 74.65(6) . . ?
N12 Mg1 C18 92.70(7) . . ?
O11 Mg1 Mg2 117.25(5) . . ?
O12 Mg1 Mg2 40.18(4) . . ?
O21 Mg1 Mg2 39.21(5) . . ?
N11 Mg1 Mg2 127.14(6) . . ?
N12 Mg1 Mg2 120.62(5) . . ?
C18 Mg1 Mg2 141.15(5) . . ?
O22 Mg2 O21 118.89(6) . . ?
O22 Mg2 O12 106.56(6) . . ?
O21 Mg2 O12 79.97(6) . . ?
O22 Mg2 N22 115.13(8) . . ?
O21 Mg2 N22 125.20(7) . . ?
O12 Mg2 N22 93.47(6) . . ?
O22 Mg2 N21 91.28(6) . . ?
O21 Mg2 N21 89.94(6) . . ?
O12 Mg2 N21 162.07(7) . . ?
N22 Mg2 N21 80.20(6) . . ?
O22 Mg2 Mg1 118.78(5) . . ?
O21 Mg2 Mg1 40.02(4) . . ?
O12 Mg2 Mg1 39.98(4) . . ?
N22 Mg2 Mg1 115.73(5) . . ?
N21 Mg2 Mg1 128.77(6) . . ?
C18 O11 Mg1 120.13(12) . . ?
C32 O12 Mg1 123.59(12) . . ?
C32 O12 Mg2 134.37(14) . . ?
Mg1 O12 Mg2 99.84(6) . . ?
C72 O21 Mg2 126.03(12) . . ?
C72 O21 Mg1 130.31(13) . . ?
Mg2 O21 Mg1 100.77(6) . . ?
C58 O22 Mg2 124.98(12) . . ?
C13A N11 C12 109.28(16) . . ?
C13A N11 C11 110.38(16) . . ?
C12 N11 C11 110.03(15) . . ?
C13A N11 Mg1 109.80(12) . . ?
C12 N11 Mg1 109.69(12) . . ?
C11 N11 Mg1 107.65(10) . . ?
C15B N12 C16B 114.3(7) . . ?
C15B N12 C16A 137.9(5) . . ?
C15B N12 C14A 70.3(4) . . ?
C16B N12 C14A 132.5(5) . . ?
C16A N12 C14A 111.1(2) . . ?
C16B N12 C15A 76.0(6) . . ?
C16A N12 C15A 106.4(2) . . ?
C14A N12 C15A 106.5(2) . . ?
C15B N12 C14B 110.0(5) . . ?
C16B N12 C14B 105.5(6) . . ?
C16A N12 C14B 75.1(4) . . ?
C15A N12 C14B 137.3(4) . . ?
C15B N12 Mg1 106.3(5) . . ?
C16B N12 Mg1 116.6(5) . . ?
C16A N12 Mg1 113.02(19) . . ?
C14A N12 Mg1 105.59(17) . . ?
C15A N12 Mg1 114.06(17) . . ?
C14B N12 Mg1 103.4(3) . . ?
C52 N21 C53 109.85(15) . . ?
C52 N21 C51 109.72(15) . . ?
C53 N21 C51 110.49(16) . . ?
C52 N21 Mg2 109.79(12) . . ?
C53 N21 Mg2 107.94(11) . . ?
C51 N21 Mg2 109.03(11) . . ?
C55 N22 C56 108.59(18) . . ?
C55 N22 C54 110.42(17) . . ?
C56 N22 C54 109.54(17) . . ?
C55 N22 Mg2 105.08(12) . . ?
C56 N22 Mg2 114.97(13) . . ?
C54 N22 Mg2 108.15(12) . . ?
N11 C11 C17 112.85(16) . . ?
N11 C11 H11A 109.0 . . ?
C17 C11 H11A 109.0 . . ?
N11 C11 H11B 109.0 . . ?
C17 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N11 C12 C31 113.31(15) . . ?
N11 C12 H12A 108.9 . . ?
C31 C12 H12A 108.9 . . ?
N11 C12 H12B 108.9 . . ?
C31 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C22 C17 C18 119.7(2) . . ?
C22 C17 C11 121.20(17) . . ?
C18 C17 C11 119.13(19) . . ?
O11 C18 C19 121.57(17) . . ?
O11 C18 C17 121.1(2) . . ?
C19 C18 C17 117.3(2) . . ?
C19 C18 Mg1 136.13(14) . . ?
C17 C18 Mg1 95.98(12) . . ?
C20 C19 C18 121.71(18) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 117.1(2) . . ?
C22 C21 C23 120.92(18) . . ?
C20 C21 C23 122.0(2) . . ?
C17 C22 C21 122.86(18) . . ?
C17 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C36 C31 C32 119.5(2) . . ?
C36 C31 C12 120.36(17) . . ?
C32 C31 C12 120.07(19) . . ?
O12 C32 C33 121.44(17) . . ?
O12 C32 C31 120.3(2) . . ?
C33 C32 C31 118.25(19) . . ?
C34 C33 C32 120.83(19) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 121.4(2) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C34 117.3(2) . . ?
C36 C35 C37 120.83(18) . . ?
C34 C35 C37 121.9(2) . . ?
C35 C36 C31 122.64(18) . . ?
C35 C36 H36 118.7 . . ?
C31 C36 H36 118.7 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C57 C51 N21 113.14(16) . . ?
C57 C51 H51A 109.0 . . ?
N21 C51 H51A 109.0 . . ?
C57 C51 H51B 109.0 . . ?
N21 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
N21 C52 C71 114.70(16) . . ?
N21 C52 H52A 108.6 . . ?
C71 C52 H52A 108.6 . . ?
N21 C52 H52B 108.6 . . ?
C71 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
N21 C53 C54 110.63(16) . . ?
N21 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
N21 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
N22 C54 C53 110.84(16) . . ?
N22 C54 H54A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
N22 C54 H54B 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
N22 C55 H55A 109.5 . . ?
N22 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N22 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N22 C56 H56A 109.5 . . ?
N22 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N22 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 119.0(2) . . ?
C62 C57 C51 121.19(18) . . ?
C58 C57 C51 119.82(18) . . ?
O22 C58 C59 120.91(18) . . ?
O22 C58 C57 121.4(2) . . ?
C59 C58 C57 117.64(19) . . ?
C60 C59 C58 121.4(2) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C59 C60 C61 121.6(2) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
C62 C61 C60 116.8(2) . . ?
C62 C61 C63 121.7(2) . . ?
C60 C61 C63 121.5(2) . . ?
C61 C62 C57 123.5(2) . . ?
C61 C62 H62 118.2 . . ?
C57 C62 H62 118.2 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C76 C71 C72 118.90(19) . . ?
C76 C71 C52 120.83(17) . . ?
C72 C71 C52 120.25(18) . . ?
O21 C72 C73 120.95(17) . . ?
O21 C72 C71 120.19(18) . . ?
C73 C72 C71 118.86(19) . . ?
C74 C73 C72 120.77(19) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C73 C74 C75 121.3(2) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C76 C75 C74 117.14(19) . . ?
C76 C75 C77 122.86(19) . . ?
C74 C75 C77 120.0(2) . . ?
C75 C76 C71 122.97(19) . . ?
C75 C76 H76 118.5 . . ?
C71 C76 H76 118.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Cl1 C1 Cl2 110.39(13) . . ?
Cl1 C1 H1A 109.6 . . ?
Cl2 C1 H1A 109.6 . . ?
Cl1 C1 H1B 109.6 . . ?
Cl2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N11 C13A C14A 111.49(19) . . ?
N11 C13A H13A 109.3 . . ?
C14A C13A H13A 109.3 . . ?
N11 C13A H13B 109.3 . . ?
C14A C13A H13B 109.3 . . ?
H13A C13A H13B 108.0 . . ?
N12 C14A C13A 112.3(2) . . ?
N12 C14A H14A 109.1 . . ?
C13A C14A H14A 109.1 . . ?
N12 C14A H14B 109.1 . . ?
C13A C14A H14B 109.1 . . ?
H14A C14A H14B 107.9 . . ?
N12 C15A H15A 109.5 . . ?
N12 C15A H15B 109.5 . . ?
N12 C15A H15C 109.5 . . ?
N12 C16A H16A 109.5 . . ?
N12 C16A H16B 109.5 . . ?
N12 C16A H16C 109.5 . . ?
N12 C14B H14C 108.1 . . ?
N12 C14B H14D 108.1 . . ?
H14C C14B H14D 107.3 . . ?
N12 C15B H15D 109.5 . . ?
N12 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N12 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N12 C16B H16D 109.5 . . ?
N12 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
N12 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 874666'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_zj92n
#TrackingRef 'zj92n.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H108 N4 O4 Zn2, H2 O'
_chemical_formula_sum            'C68 H110 N4 O5 Zn2'
_chemical_formula_weight         1194.39

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_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14


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                   14.542(3)
_cell_length_b                   15.098(4)
_cell_length_c                   31.839(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.40(3)
_cell_angle_gamma                90.00
_cell_volume                     6970(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4327
_cell_measurement_theta_min      2
_cell_measurement_theta_max      28

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.003
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2584
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   
;
CrysAlis RED V1.171.33, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            77878
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         25.07
_reflns_number_total             12324
_reflns_number_gt                7686
_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       
;
CrysAlis CCD. Version 1.171.33 (Oxford Diffraction, 2009)
;
_computing_cell_refinement       
;
CrysAlis RED. Version 1.171.33 Oxford Diffraction, 2009)
;
_computing_data_reduction        
;
CrysAlis RED. Version 1.171.33 (Oxford Diffraction, 2009)
;
_computing_structure_solution    'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_molecular_graphics    
' DIAMOND. Version 3.1f. (Brandenburg, K. 2007)'
_computing_publication_material  
;
SHELXTL. Version 6.14 (Bruker, 2003)
Platon Version 1.081 (Spek, A. L. 2005)
enCIFer Version 1.2, (Allen <i>et al.</i>, 2004)
publCIF Version 1.0_c (Westrip, S. P. 2007)
;



_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^)+(0.0470P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12324
_refine_ls_number_parameters     754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.009
_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 0.839050(19) 0.28468(2) 0.799579(9) 0.01702(8) Uani 1 1 d . . .
Zn2 Zn 0.934621(19) 0.28534(2) 0.713741(9) 0.01682(8) Uani 1 1 d . . .
O1 O 0.88648(19) 0.06338(14) 0.75216(8) 0.0429(6) Uani 1 1 d . . .
H11 H 0.878(3) 0.102(3) 0.7715(12) 0.064(13) Uiso 1 1 d . . .
H12 H 0.903(2) 0.099(2) 0.7312(11) 0.045 Uiso 1 1 d . . .
O11 O 0.82587(12) 0.16775(11) 0.82373(5) 0.0211(4) Uani 1 1 d . . .
O12 O 0.80649(11) 0.29044(12) 0.73743(5) 0.0187(4) Uani 1 1 d . . .
O21 O 0.96636(11) 0.27754(12) 0.77575(5) 0.0193(4) Uani 1 1 d . . .
O22 O 0.93284(12) 0.17278(11) 0.68386(5) 0.0203(4) Uani 1 1 d . . .
N11 N 0.69916(15) 0.32629(14) 0.81284(7) 0.0200(5) Uani 1 1 d . . .
N12 N 0.87795(16) 0.39640(15) 0.83862(7) 0.0240(5) Uani 1 1 d . . .
N21 N 1.07760(14) 0.31460(14) 0.70274(6) 0.0171(5) Uani 1 1 d . . .
N22 N 0.90658(15) 0.40111(14) 0.67598(7) 0.0212(5) Uani 1 1 d . . .
C11 C 0.64719(19) 0.24910(18) 0.82823(9) 0.0228(6) Uani 1 1 d . . .
H11A H 0.6349 0.2067 0.8048 0.027 Uiso 1 1 calc R . .
H11B H 0.5870 0.2700 0.8369 0.027 Uiso 1 1 calc R . .
C12 C 0.64987(19) 0.36288(18) 0.77359(8) 0.0221(6) Uani 1 1 d . . .
H12A H 0.6829 0.4164 0.7649 0.027 Uiso 1 1 calc R . .
H12B H 0.5871 0.3812 0.7800 0.027 Uiso 1 1 calc R . .
C13 C 0.7104(2) 0.39638(19) 0.84547(9) 0.0261(7) Uani 1 1 d . . .
H13A H 0.7170 0.3688 0.8737 0.031 Uiso 1 1 calc R . .
H13B H 0.6549 0.4345 0.8439 0.031 Uiso 1 1 calc R . .
C14 C 0.7944(2) 0.45215(18) 0.83907(9) 0.0268(7) Uani 1 1 d . . .
H14A H 0.7850 0.4846 0.8121 0.032 Uiso 1 1 calc R . .
H14B H 0.8030 0.4963 0.8620 0.032 Uiso 1 1 calc R . .
C15 C 0.9082(2) 0.3658(2) 0.88198(9) 0.0319(7) Uani 1 1 d . . .
H15A H 0.9192 0.4173 0.9004 0.048 Uiso 1 1 calc R . .
H15B H 0.9652 0.3315 0.8813 0.048 Uiso 1 1 calc R . .
H15C H 0.8600 0.3286 0.8927 0.048 Uiso 1 1 calc R . .
C16 C 0.9539(2) 0.4501(2) 0.82252(10) 0.0346(8) Uani 1 1 d . . .
H16A H 0.9662 0.5016 0.8408 0.052 Uiso 1 1 calc R . .
H16B H 0.9356 0.4703 0.7938 0.052 Uiso 1 1 calc R . .
H16C H 1.0097 0.4138 0.8223 0.052 Uiso 1 1 calc R . .
C17 C 0.69759(18) 0.20182(18) 0.86471(8) 0.0200(6) Uani 1 1 d . . .
C18 C 0.78405(18) 0.16168(17) 0.85983(8) 0.0179(6) Uani 1 1 d . . .
C19 C 0.82466(19) 0.11599(17) 0.89430(9) 0.0230(6) Uani 1 1 d . . .
H19A H 0.8817 0.0865 0.8917 0.028 Uiso 1 1 calc R . .
C20 C 0.78453(19) 0.11195(18) 0.93258(9) 0.0235(6) Uani 1 1 d . . .
H20A H 0.8151 0.0804 0.9554 0.028 Uiso 1 1 calc R . .
C21 C 0.70085(19) 0.15305(18) 0.93820(8) 0.0229(6) Uani 1 1 d . . .
C22 C 0.65865(18) 0.19632(17) 0.90308(8) 0.0211(6) Uani 1 1 d . . .
H22A H 0.6003 0.2234 0.9056 0.025 Uiso 1 1 calc R . .
C23 C 0.6525(2) 0.1494(2) 0.97955(9) 0.0277(7) Uani 1 1 d . . .
C24 C 0.7131(3) 0.1043(3) 1.01504(10) 0.0536(11) Uani 1 1 d . . .
H24A H 0.7734 0.1336 1.0182 0.080 Uiso 1 1 calc R . .
H24B H 0.7216 0.0418 1.0080 0.080 Uiso 1 1 calc R . .
H24C H 0.6831 0.1087 1.0415 0.080 Uiso 1 1 calc R . .
C25 C 0.5641(2) 0.0936(2) 0.97136(11) 0.0439(9) Uani 1 1 d . . .
H25A H 0.5232 0.1221 0.9495 0.066 Uiso 1 1 calc R . .
H25B H 0.5326 0.0890 0.9974 0.066 Uiso 1 1 calc R . .
H25C H 0.5804 0.0342 0.9620 0.066 Uiso 1 1 calc R . .
C26 C 0.6195(2) 0.24202(19) 0.99327(9) 0.0253(6) Uani 1 1 d . A .
H26A H 0.5822 0.2669 0.9687 0.030 Uiso 1 1 calc R . .
H26B H 0.5763 0.2315 1.0153 0.030 Uiso 1 1 calc R . .
C27 C 0.6854(2) 0.3166(2) 1.00998(10) 0.0386(8) Uani 1 1 d . . .
C28 C 0.7670(2) 0.3312(2) 0.98293(10) 0.0412(9) Uani 1 1 d . A .
H28A H 0.8056 0.2779 0.9837 0.062 Uiso 1 1 calc R . .
H28B H 0.8037 0.3817 0.9940 0.062 Uiso 1 1 calc R . .
H28C H 0.7438 0.3434 0.9538 0.062 Uiso 1 1 calc R . .
C29 C 0.7220(3) 0.3013(3) 1.05590(11) 0.0735(14) Uani 1 1 d . A 1
H29A H 0.7665 0.2525 1.0572 0.110 Uiso 1 1 calc R A 1
H29B H 0.6705 0.2863 1.0728 0.110 Uiso 1 1 calc R A 1
H29C H 0.7522 0.3553 1.0671 0.110 Uiso 1 1 calc R A 1
C30 C 0.6275(3) 0.4019(2) 1.00890(14) 0.0659(13) Uani 1 1 d . A 1
H30A H 0.5740 0.3934 1.0254 0.099 Uiso 1 1 calc R A 1
H30B H 0.6063 0.4159 0.9797 0.099 Uiso 1 1 calc R A 1
H30C H 0.6652 0.4508 1.0209 0.099 Uiso 1 1 calc R A 1
C31 C 0.64222(18) 0.29860(18) 0.73744(8) 0.0201(6) Uani 1 1 d . . .
C32 C 0.72211(18) 0.26720(17) 0.71978(8) 0.0178(6) Uani 1 1 d . . .
C33 C 0.71220(18) 0.21156(18) 0.68492(8) 0.0196(6) Uani 1 1 d . . .
H33A H 0.7654 0.1898 0.6728 0.023 Uiso 1 1 calc R . .
C34 C 0.62497(18) 0.18759(18) 0.66773(9) 0.0213(6) Uani 1 1 d . . .
H34A H 0.6200 0.1498 0.6438 0.026 Uiso 1 1 calc R . .
C35 C 0.54451(17) 0.21714(18) 0.68439(8) 0.0197(6) Uani 1 1 d . . .
C36 C 0.55612(18) 0.27268(18) 0.71937(8) 0.0208(6) Uani 1 1 d . . .
H36A H 0.5027 0.2939 0.7315 0.025 Uiso 1 1 calc R . .
C37 C 0.44731(19) 0.19278(18) 0.66600(9) 0.0250(7) Uani 1 1 d . . .
C38 C 0.4497(2) 0.1253(2) 0.63011(10) 0.0369(8) Uani 1 1 d . . .
H38A H 0.4859 0.1494 0.6080 0.055 Uiso 1 1 calc R . .
H38B H 0.3867 0.1133 0.6184 0.055 Uiso 1 1 calc R . .
H38C H 0.4781 0.0702 0.6410 0.055 Uiso 1 1 calc R . .
C39 C 0.3955(2) 0.1478(2) 0.70101(10) 0.0375(8) Uani 1 1 d . . .
H39A H 0.3889 0.1899 0.7240 0.056 Uiso 1 1 calc R . .
H39B H 0.4305 0.0961 0.7118 0.056 Uiso 1 1 calc R . .
H39C H 0.3343 0.1289 0.6894 0.056 Uiso 1 1 calc R . .
C40 C 0.38927(18) 0.27527(19) 0.65261(9) 0.0251(6) Uani 1 1 d . B .
H40A H 0.3278 0.2527 0.6422 0.030 Uiso 1 1 calc R . .
H40B H 0.3803 0.3081 0.6789 0.030 Uiso 1 1 calc R . .
C41 C 0.4153(2) 0.3452(2) 0.62037(11) 0.0377(8) Uani 1 1 d . . .
C42 C 0.5084(8) 0.3863(8) 0.6239(3) 0.042(3) Uani 0.50 1 d P B 1
H42A H 0.5551 0.3407 0.6203 0.063 Uiso 0.50 1 calc PR B 1
H42B H 0.5197 0.4138 0.6517 0.063 Uiso 0.50 1 calc PR B 1
H42C H 0.5117 0.4316 0.6020 0.063 Uiso 0.50 1 calc PR B 1
C42A C 0.4982(7) 0.4047(7) 0.6428(3) 0.029(2) Uani 0.50 1 d P B 2
H42D H 0.5540 0.3684 0.6473 0.044 Uiso 0.50 1 calc PR B 2
H42E H 0.4801 0.4263 0.6700 0.044 Uiso 0.50 1 calc PR B 2
H42F H 0.5105 0.4551 0.6248 0.044 Uiso 0.50 1 calc PR B 2
C43 C 0.4252(3) 0.3061(3) 0.57692(12) 0.0740(14) Uani 1 1 d . B 3
H43A H 0.3724 0.2677 0.5691 0.111 Uiso 1 1 calc R B 3
H43B H 0.4823 0.2715 0.5774 0.111 Uiso 1 1 calc R B 3
H43C H 0.4275 0.3541 0.5563 0.111 Uiso 1 1 calc R B 3
C44 C 0.3346(2) 0.4106(2) 0.61629(12) 0.0506(10) Uani 1 1 d . B .
H44A H 0.2788 0.3799 0.6049 0.076 Uiso 1 1 calc R . .
H44B H 0.3489 0.4589 0.5973 0.076 Uiso 1 1 calc R . .
H44C H 0.3244 0.4350 0.6441 0.076 Uiso 1 1 calc R . .
C51 C 1.12154(18) 0.23248(17) 0.68775(8) 0.0193(6) Uani 1 1 d . . .
H51A H 1.1234 0.1875 0.7104 0.023 Uiso 1 1 calc R . .
H51B H 1.1859 0.2459 0.6818 0.023 Uiso 1 1 calc R . .
C52 C 1.12972(18) 0.34669(17) 0.74208(8) 0.0188(6) Uani 1 1 d . . .
H52A H 1.1020 0.4032 0.7506 0.023 Uiso 1 1 calc R . .
H52B H 1.1940 0.3592 0.7358 0.023 Uiso 1 1 calc R . .
C53 C 1.07477(18) 0.38587(18) 0.67039(9) 0.0205(6) Uani 1 1 d . . .
H53A H 1.0674 0.3591 0.6419 0.025 Uiso 1 1 calc R . .
H53B H 1.1337 0.4190 0.6728 0.025 Uiso 1 1 calc R . .
C54 C 0.99557(19) 0.44906(18) 0.67597(9) 0.0232(6) Uani 1 1 d . . .
H54A H 1.0072 0.4814 0.7029 0.028 Uiso 1 1 calc R . .
H54B H 0.9920 0.4930 0.6528 0.028 Uiso 1 1 calc R . .
C55 C 0.8733(2) 0.37304(19) 0.63275(9) 0.0280(7) Uani 1 1 d . . .
H55A H 0.8645 0.4253 0.6147 0.042 Uiso 1 1 calc R . .
H55B H 0.8145 0.3416 0.6337 0.042 Uiso 1 1 calc R . .
H55C H 0.9188 0.3336 0.6214 0.042 Uiso 1 1 calc R . .
C56 C 0.8372(2) 0.46093(19) 0.69237(10) 0.0319(7) Uani 1 1 d . . .
H56A H 0.8332 0.5154 0.6756 0.048 Uiso 1 1 calc R . .
H56B H 0.8555 0.4756 0.7218 0.048 Uiso 1 1 calc R . .
H56C H 0.7770 0.4315 0.6906 0.048 Uiso 1 1 calc R . .
C57 C 1.07128(18) 0.19469(17) 0.64864(8) 0.0184(6) Uani 1 1 d . . .
C58 C 0.97963(18) 0.16411(17) 0.64962(8) 0.0175(6) Uani 1 1 d . . .
C59 C 0.93936(19) 0.12306(17) 0.61332(8) 0.0217(6) Uani 1 1 d . . .
H59A H 0.8788 0.0995 0.6135 0.026 Uiso 1 1 calc R . .
C60 C 0.98623(19) 0.11599(18) 0.57676(9) 0.0229(6) Uani 1 1 d . . .
H60A H 0.9568 0.0877 0.5527 0.027 Uiso 1 1 calc R . .
C61 C 1.07480(19) 0.14926(18) 0.57471(8) 0.0220(6) Uani 1 1 d . . .
C62 C 1.11556(19) 0.18706(17) 0.61165(8) 0.0206(6) Uani 1 1 d . . .
H62A H 1.1769 0.2087 0.6115 0.025 Uiso 1 1 calc R . .
C63 C 1.1280(2) 0.14830(18) 0.53456(9) 0.0249(7) Uani 1 1 d . . .
C64 C 1.2200(2) 0.0995(2) 0.54470(10) 0.0376(8) Uani 1 1 d . . .
H64A H 1.2078 0.0400 0.5552 0.056 Uiso 1 1 calc R . .
H64B H 1.2576 0.1325 0.5662 0.056 Uiso 1 1 calc R . .
H64C H 1.2531 0.0950 0.5191 0.056 Uiso 1 1 calc R . .
C65 C 1.0766(2) 0.0969(2) 0.49868(9) 0.0396(9) Uani 1 1 d . . .
H65A H 1.0139 0.1204 0.4937 0.059 Uiso 1 1 calc R . .
H65B H 1.0737 0.0341 0.5063 0.059 Uiso 1 1 calc R . .
H65C H 1.1093 0.1032 0.4730 0.059 Uiso 1 1 calc R . .
C66 C 1.1530(2) 0.24335(19) 0.52110(9) 0.0253(7) Uani 1 1 d . . .
H66A H 1.1964 0.2366 0.4988 0.030 Uiso 1 1 calc R . .
H66B H 1.1888 0.2700 0.5456 0.030 Uiso 1 1 calc R . .
C67 C 1.0818(2) 0.31435(19) 0.50489(9) 0.0287(7) Uani 1 1 d . . .
C68 C 1.1378(2) 0.3992(2) 0.49958(11) 0.0428(9) Uani 1 1 d . . .
H68A H 1.0969 0.4460 0.4877 0.064 Uiso 1 1 calc R . .
H68B H 1.1863 0.3877 0.4806 0.064 Uiso 1 1 calc R . .
H68C H 1.1658 0.4182 0.5271 0.064 Uiso 1 1 calc R . .
C69 C 1.0339(2) 0.2914(3) 0.46200(10) 0.0500(9) Uani 1 1 d . . .
H69A H 0.9899 0.2431 0.4652 0.075 Uiso 1 1 calc R . .
H69B H 1.0800 0.2727 0.4429 0.075 Uiso 1 1 calc R . .
H69C H 1.0010 0.3436 0.4503 0.075 Uiso 1 1 calc R . .
C70 C 1.0092(2) 0.3330(2) 0.53589(10) 0.0437(9) Uani 1 1 d . . .
H70A H 0.9706 0.2804 0.5385 0.066 Uiso 1 1 calc R . .
H70B H 0.9706 0.3829 0.5256 0.066 Uiso 1 1 calc R . .
H70C H 1.0398 0.3478 0.5635 0.066 Uiso 1 1 calc R . .
C71 C 1.13153(17) 0.28323(17) 0.77879(8) 0.0166(6) Uani 1 1 d . . .
C72 C 1.04891(18) 0.25369(17) 0.79481(8) 0.0186(6) Uani 1 1 d . . .
C73 C 1.05455(18) 0.20236(17) 0.83109(8) 0.0192(6) Uani 1 1 d . . .
H73A H 0.9995 0.1817 0.8420 0.023 Uiso 1 1 calc R . .
C74 C 1.13936(18) 0.18064(17) 0.85170(8) 0.0193(6) Uani 1 1 d . . .
H74A H 1.1410 0.1465 0.8768 0.023 Uiso 1 1 calc R . .
C75 C 1.22190(17) 0.20786(18) 0.83638(8) 0.0193(6) Uani 1 1 d . . .
C76 C 1.21522(19) 0.25829(17) 0.79943(8) 0.0205(6) Uani 1 1 d . . .
H76A H 1.2705 0.2764 0.7879 0.025 Uiso 1 1 calc R . .
C77 C 1.31695(19) 0.18530(18) 0.85798(9) 0.0245(7) Uani 1 1 d . . .
C78 C 1.3094(2) 0.1263(2) 0.89731(10) 0.0401(8) Uani 1 1 d . . .
H78A H 1.2797 0.0701 0.8889 0.060 Uiso 1 1 calc R . .
H78B H 1.2726 0.1568 0.9174 0.060 Uiso 1 1 calc R . .
H78C H 1.3713 0.1145 0.9106 0.060 Uiso 1 1 calc R . .
C79 C 1.3716(2) 0.1315(2) 0.82709(10) 0.0346(8) Uani 1 1 d . . .
H79A H 1.3804 0.1674 0.8021 0.052 Uiso 1 1 calc R . .
H79B H 1.3372 0.0777 0.8187 0.052 Uiso 1 1 calc R . .
H79C H 1.4318 0.1152 0.8409 0.052 Uiso 1 1 calc R . .
C80 C 1.37573(18) 0.26994(19) 0.86857(9) 0.0270(7) Uani 1 1 d . . .
H80A H 1.4379 0.2488 0.8789 0.032 Uiso 1 1 calc R . .
H80B H 1.3829 0.2999 0.8414 0.032 Uiso 1 1 calc R . .
C81 C 1.3501(2) 0.3433(2) 0.89959(11) 0.0415(9) Uani 1 1 d . . .
C82 C 1.4232(3) 0.4156(3) 0.89654(13) 0.0634(12) Uani 1 1 d . . .
H82A H 1.4167 0.4424 0.8685 0.095 Uiso 1 1 calc R . .
H82B H 1.4848 0.3894 0.9014 0.095 Uiso 1 1 calc R . .
H82C H 1.4150 0.4611 0.9179 0.095 Uiso 1 1 calc R . .
C83 C 1.2546(3) 0.3830(3) 0.88911(16) 0.0789(16) Uani 1 1 d . . .
H83A H 1.2508 0.4067 0.8604 0.118 Uiso 1 1 calc R . .
H83B H 1.2441 0.4309 0.9090 0.118 Uiso 1 1 calc R . .
H83C H 1.2077 0.3370 0.8912 0.118 Uiso 1 1 calc R . .
C84 C 1.3590(3) 0.3110(3) 0.94564(12) 0.0721(14) Uani 1 1 d . . .
H84A H 1.3575 0.3620 0.9646 0.108 Uiso 1 1 calc R . .
H84B H 1.4175 0.2793 0.9511 0.108 Uiso 1 1 calc R . .
H84C H 1.3077 0.2712 0.9505 0.108 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 0.01592(17) 0.01833(17) 0.01671(17) -0.00165(14) 0.00067(12) 0.00076(14)
Zn2 0.01515(16) 0.01797(16) 0.01731(17) 0.00052(14) 0.00100(12) 0.00021(13)
O1 0.0774(18) 0.0217(12) 0.0295(14) 0.0032(11) 0.0032(12) 0.0032(13)
O11 0.0238(11) 0.0194(10) 0.0211(10) -0.0018(8) 0.0085(8) 0.0003(8)
O12 0.0145(9) 0.0250(10) 0.0165(9) -0.0007(8) 0.0004(7) -0.0005(8)
O21 0.0130(9) 0.0270(10) 0.0180(9) 0.0013(8) 0.0006(7) 0.0007(8)
O22 0.0173(10) 0.0202(10) 0.0240(11) -0.0004(8) 0.0056(8) -0.0005(8)
N11 0.0217(13) 0.0209(12) 0.0170(12) -0.0033(10) -0.0003(10) 0.0035(10)
N12 0.0235(13) 0.0220(13) 0.0258(14) -0.0052(10) -0.0021(10) 0.0036(10)
N21 0.0162(12) 0.0188(12) 0.0162(12) 0.0018(9) -0.0004(9) -0.0025(9)
N22 0.0198(13) 0.0208(12) 0.0231(13) 0.0033(10) 0.0023(10) 0.0033(10)
C11 0.0171(15) 0.0290(15) 0.0226(16) -0.0026(12) 0.0043(12) -0.0002(12)
C12 0.0188(15) 0.0275(16) 0.0194(15) 0.0013(12) -0.0019(11) 0.0078(12)
C13 0.0314(18) 0.0244(16) 0.0228(16) -0.0072(13) 0.0050(13) 0.0098(13)
C14 0.0311(17) 0.0194(15) 0.0289(17) -0.0103(13) -0.0038(13) 0.0021(13)
C15 0.0349(18) 0.0329(18) 0.0261(17) -0.0090(14) -0.0091(14) 0.0072(14)
C16 0.0329(19) 0.0263(17) 0.044(2) -0.0077(15) 0.0023(15) -0.0100(14)
C17 0.0168(14) 0.0240(16) 0.0194(14) -0.0037(12) 0.0015(11) -0.0025(12)
C18 0.0188(15) 0.0157(14) 0.0193(15) -0.0026(11) 0.0019(12) -0.0031(12)
C19 0.0187(15) 0.0201(15) 0.0305(17) 0.0017(12) 0.0041(13) 0.0038(12)
C20 0.0275(17) 0.0211(15) 0.0220(16) 0.0049(12) 0.0018(13) 0.0010(12)
C21 0.0237(16) 0.0227(15) 0.0224(16) -0.0001(12) 0.0031(12) -0.0022(13)
C22 0.0167(14) 0.0232(16) 0.0234(15) -0.0032(12) 0.0011(12) 0.0011(12)
C23 0.0296(17) 0.0345(17) 0.0201(16) 0.0041(13) 0.0087(13) 0.0017(14)
C24 0.063(3) 0.071(3) 0.029(2) 0.0225(18) 0.0220(18) 0.030(2)
C25 0.057(2) 0.0327(19) 0.047(2) -0.0087(16) 0.0331(18) -0.0146(17)
C26 0.0233(15) 0.0343(16) 0.0186(14) -0.0013(12) 0.0044(12) -0.0031(12)
C27 0.039(2) 0.051(2) 0.0268(18) -0.0135(15) 0.0100(15) -0.0170(16)
C28 0.039(2) 0.049(2) 0.037(2) -0.0118(16) 0.0108(16) -0.0225(17)
C29 0.070(3) 0.123(4) 0.027(2) -0.015(2) 0.0013(19) -0.048(3)
C30 0.074(3) 0.052(3) 0.076(3) -0.033(2) 0.030(2) -0.019(2)
C31 0.0204(15) 0.0227(15) 0.0173(14) 0.0048(12) 0.0016(11) 0.0026(11)
C32 0.0177(15) 0.0186(15) 0.0166(14) 0.0034(11) -0.0024(11) 0.0010(11)
C33 0.0174(14) 0.0237(14) 0.0177(14) 0.0025(12) 0.0023(11) 0.0010(12)
C34 0.0207(15) 0.0242(15) 0.0185(14) -0.0008(11) -0.0014(12) 0.0005(12)
C35 0.0182(14) 0.0205(14) 0.0203(14) 0.0050(13) 0.0004(11) -0.0006(12)
C36 0.0154(14) 0.0273(16) 0.0198(14) 0.0045(12) 0.0026(11) 0.0050(12)
C37 0.0191(15) 0.0268(17) 0.0285(16) 0.0040(12) -0.0014(12) 0.0003(12)
C38 0.0239(17) 0.0347(19) 0.050(2) -0.0075(16) -0.0105(15) 0.0017(14)
C39 0.0227(17) 0.0414(19) 0.048(2) 0.0134(16) -0.0003(15) -0.0097(15)
C40 0.0142(14) 0.0315(17) 0.0293(16) 0.0027(13) 0.0006(12) -0.0010(13)
C41 0.0212(17) 0.043(2) 0.049(2) 0.0206(17) 0.0030(15) 0.0023(15)
C42 0.040(5) 0.046(6) 0.039(6) 0.012(5) 0.000(5) -0.007(4)
C42A 0.026(4) 0.030(5) 0.031(5) 0.013(4) -0.004(4) -0.010(4)
C43 0.093(3) 0.075(3) 0.060(3) 0.040(2) 0.043(2) 0.026(3)
C44 0.038(2) 0.043(2) 0.069(3) 0.0256(19) -0.0064(19) 0.0103(17)
C51 0.0137(14) 0.0235(16) 0.0209(15) 0.0025(12) 0.0024(11) 0.0023(11)
C52 0.0164(15) 0.0215(14) 0.0181(14) 0.0002(12) -0.0015(12) -0.0052(11)
C53 0.0163(14) 0.0239(15) 0.0210(15) 0.0037(12) -0.0010(12) -0.0025(12)
C54 0.0256(16) 0.0206(15) 0.0236(16) 0.0054(12) 0.0025(12) -0.0043(12)
C55 0.0263(17) 0.0302(17) 0.0267(17) 0.0055(13) -0.0031(13) -0.0032(13)
C56 0.0275(17) 0.0276(17) 0.042(2) 0.0107(14) 0.0112(14) 0.0104(14)
C57 0.0164(14) 0.0185(15) 0.0199(15) 0.0014(11) -0.0014(11) 0.0023(11)
C58 0.0178(15) 0.0170(14) 0.0180(15) 0.0022(11) 0.0025(12) 0.0042(12)
C59 0.0182(15) 0.0193(15) 0.0271(16) 0.0027(12) -0.0013(12) -0.0001(12)
C60 0.0257(16) 0.0229(16) 0.0191(15) -0.0033(12) -0.0047(12) 0.0012(12)
C61 0.0263(16) 0.0172(14) 0.0226(16) 0.0011(12) 0.0022(13) 0.0019(12)
C62 0.0153(14) 0.0235(15) 0.0229(15) 0.0003(12) 0.0009(12) 0.0029(11)
C63 0.0309(17) 0.0204(15) 0.0240(16) -0.0045(12) 0.0053(13) -0.0025(13)
C64 0.042(2) 0.0380(19) 0.0347(19) 0.0012(15) 0.0158(16) 0.0124(16)
C65 0.057(2) 0.039(2) 0.0236(18) -0.0086(15) 0.0120(16) -0.0116(17)
C66 0.0231(16) 0.0333(16) 0.0203(15) -0.0023(12) 0.0056(12) 0.0004(12)
C67 0.0315(17) 0.0299(17) 0.0249(17) 0.0057(13) 0.0046(13) 0.0000(13)
C68 0.048(2) 0.0286(18) 0.052(2) 0.0048(16) 0.0112(18) 0.0050(16)
C69 0.052(2) 0.058(2) 0.038(2) 0.0103(18) -0.0095(17) 0.007(2)
C70 0.044(2) 0.046(2) 0.044(2) 0.0150(17) 0.0177(17) 0.0189(17)
C71 0.0187(14) 0.0170(13) 0.0139(13) -0.0046(12) 0.0007(11) -0.0020(12)
C72 0.0136(14) 0.0209(14) 0.0208(15) -0.0083(11) -0.0010(11) -0.0016(11)
C73 0.0192(14) 0.0183(15) 0.0203(14) 0.0000(12) 0.0026(11) -0.0034(12)
C74 0.0207(15) 0.0193(14) 0.0178(14) 0.0000(11) -0.0002(12) -0.0007(12)
C75 0.0155(14) 0.0234(15) 0.0184(14) -0.0073(12) -0.0020(11) -0.0022(12)
C76 0.0173(15) 0.0232(15) 0.0209(15) -0.0053(12) 0.0014(12) -0.0036(11)
C77 0.0176(15) 0.0296(16) 0.0256(16) 0.0021(12) -0.0034(12) 0.0005(12)
C78 0.0253(18) 0.055(2) 0.038(2) 0.0166(16) -0.0139(15) -0.0021(16)
C79 0.0235(17) 0.0345(18) 0.045(2) -0.0012(15) -0.0036(14) 0.0044(14)
C80 0.0129(14) 0.0405(19) 0.0268(16) -0.0034(13) -0.0034(12) -0.0024(13)
C81 0.0225(17) 0.050(2) 0.051(2) -0.0252(18) 0.0000(15) -0.0089(15)
C82 0.058(3) 0.063(3) 0.071(3) -0.036(2) 0.012(2) -0.029(2)
C83 0.049(3) 0.059(3) 0.125(4) -0.061(3) -0.018(3) 0.014(2)
C84 0.064(3) 0.109(4) 0.046(2) -0.034(2) 0.019(2) -0.011(3)

_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 O11 1.9410(18) . ?
Zn1 O12 2.0010(17) . ?
Zn1 O21 2.0568(17) . ?
Zn1 N12 2.145(2) . ?
Zn1 N11 2.201(2) . ?
Zn1 Zn2 3.1597(8) . ?
Zn2 O22 1.9468(18) . ?
Zn2 O21 1.9961(17) . ?
Zn2 O12 2.0645(17) . ?
Zn2 N22 2.143(2) . ?
Zn2 N21 2.180(2) . ?
O1 H11 0.86(4) . ?
O1 H12 0.91(4) . ?
O11 C18 1.344(3) . ?
O12 C32 1.356(3) . ?
O21 C72 1.352(3) . ?
O22 C58 1.335(3) . ?
N11 C13 1.483(3) . ?
N11 C11 1.492(3) . ?
N11 C12 1.498(3) . ?
N12 C14 1.479(3) . ?
N12 C15 1.490(4) . ?
N12 C16 1.493(4) . ?
N21 C53 1.488(3) . ?
N21 C51 1.490(3) . ?
N21 C52 1.494(3) . ?
N22 C56 1.479(3) . ?
N22 C54 1.483(3) . ?
N22 C55 1.485(3) . ?
C11 C17 1.505(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C31 1.503(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.510(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.388(4) . ?
C17 C18 1.415(4) . ?
C18 C19 1.389(4) . ?
C19 C20 1.392(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.390(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.396(4) . ?
C21 C23 1.540(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.538(4) . ?
C23 C25 1.543(4) . ?
C23 C26 1.552(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.546(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C29 1.534(5) . ?
C27 C28 1.535(4) . ?
C27 C30 1.538(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.393(4) . ?
C31 C32 1.411(4) . ?
C32 C33 1.390(4) . ?
C33 C34 1.390(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.395(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.394(4) . ?
C35 C37 1.533(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.533(4) . ?
C37 C40 1.546(4) . ?
C37 C39 1.550(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.540(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.485(12) . ?
C41 C43 1.521(5) . ?
C41 C44 1.532(4) . ?
C41 C42A 1.624(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C57 1.507(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C71 1.510(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.516(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.390(4) . ?
C57 C58 1.413(4) . ?
C58 C59 1.399(4) . ?
C59 C60 1.397(4) . ?
C59 H59A 0.9500 . ?
C60 C61 1.389(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.398(4) . ?
C61 C63 1.544(4) . ?
C62 H62A 0.9500 . ?
C63 C65 1.528(4) . ?
C63 C64 1.540(4) . ?
C63 C66 1.549(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.551(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C69 1.524(4) . ?
C67 C70 1.526(4) . ?
C67 C68 1.535(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C76 1.390(4) . ?
C71 C72 1.413(4) . ?
C72 C73 1.388(4) . ?
C73 C74 1.391(4) . ?
C73 H73A 0.9500 . ?
C74 C75 1.392(4) . ?
C74 H74A 0.9500 . ?
C75 C76 1.398(4) . ?
C75 C77 1.534(4) . ?
C76 H76A 0.9500 . ?
C77 C79 1.542(4) . ?
C77 C78 1.547(4) . ?
C77 C80 1.560(4) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.548(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C83 1.525(5) . ?
C81 C82 1.533(5) . ?
C81 C84 1.541(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 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
O11 Zn1 O12 114.09(8) . . ?
O11 Zn1 O21 102.56(7) . . ?
O12 Zn1 O21 77.81(7) . . ?
O11 Zn1 N12 121.02(8) . . ?
O12 Zn1 N12 124.80(8) . . ?
O21 Zn1 N12 92.88(8) . . ?
O11 Zn1 N11 93.60(8) . . ?
O12 Zn1 N11 91.45(8) . . ?
O21 Zn1 N11 163.18(8) . . ?
N12 Zn1 N11 82.59(8) . . ?
O11 Zn1 Zn2 114.13(5) . . ?
O12 Zn1 Zn2 39.73(5) . . ?
O21 Zn1 Zn2 38.09(5) . . ?
N12 Zn1 Zn2 112.63(6) . . ?
N11 Zn1 Zn2 129.75(6) . . ?
O22 Zn2 O21 115.17(8) . . ?
O22 Zn2 O12 103.45(7) . . ?
O21 Zn2 O12 77.74(7) . . ?
O22 Zn2 N22 116.30(8) . . ?
O21 Zn2 N22 128.51(8) . . ?
O12 Zn2 N22 92.08(8) . . ?
O22 Zn2 N21 94.33(8) . . ?
O21 Zn2 N21 91.14(8) . . ?
O12 Zn2 N21 161.76(8) . . ?
N22 Zn2 N21 83.53(8) . . ?
O22 Zn2 Zn1 115.45(5) . . ?
O21 Zn2 Zn1 39.47(5) . . ?
O12 Zn2 Zn1 38.28(5) . . ?
N22 Zn2 Zn1 114.23(6) . . ?
N21 Zn2 Zn1 128.89(6) . . ?
H11 O1 H12 100(3) . . ?
C18 O11 Zn1 117.76(16) . . ?
C32 O12 Zn1 122.45(15) . . ?
C32 O12 Zn2 130.72(15) . . ?
Zn1 O12 Zn2 102.00(8) . . ?
C72 O21 Zn2 126.15(16) . . ?
C72 O21 Zn1 129.92(16) . . ?
Zn2 O21 Zn1 102.44(8) . . ?
C58 O22 Zn2 119.75(16) . . ?
C13 N11 C11 111.0(2) . . ?
C13 N11 C12 110.0(2) . . ?
C11 N11 C12 109.9(2) . . ?
C13 N11 Zn1 106.50(16) . . ?
C11 N11 Zn1 109.82(16) . . ?
C12 N11 Zn1 109.60(16) . . ?
C14 N12 C15 110.6(2) . . ?
C14 N12 C16 108.9(2) . . ?
C15 N12 C16 108.2(2) . . ?
C14 N12 Zn1 105.84(16) . . ?
C15 N12 Zn1 109.84(17) . . ?
C16 N12 Zn1 113.43(17) . . ?
C53 N21 C51 111.7(2) . . ?
C53 N21 C52 109.3(2) . . ?
C51 N21 C52 109.63(19) . . ?
C53 N21 Zn2 106.36(15) . . ?
C51 N21 Zn2 108.70(15) . . ?
C52 N21 Zn2 111.09(15) . . ?
C56 N22 C54 108.7(2) . . ?
C56 N22 C55 108.6(2) . . ?
C54 N22 C55 111.2(2) . . ?
C56 N22 Zn2 113.94(17) . . ?
C54 N22 Zn2 105.65(16) . . ?
C55 N22 Zn2 108.76(16) . . ?
N11 C11 C17 113.3(2) . . ?
N11 C11 H11A 108.9 . . ?
C17 C11 H11A 108.9 . . ?
N11 C11 H11B 108.9 . . ?
C17 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N11 C12 C31 113.8(2) . . ?
N11 C12 H12A 108.8 . . ?
C31 C12 H12A 108.8 . . ?
N11 C12 H12B 108.8 . . ?
C31 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N11 C13 C14 110.5(2) . . ?
N11 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N11 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N12 C14 C13 110.9(2) . . ?
N12 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
N12 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
N12 C15 H15A 109.5 . . ?
N12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N12 C16 H16A 109.5 . . ?
N12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.8(2) . . ?
C22 C17 C11 120.0(2) . . ?
C18 C17 C11 120.2(2) . . ?
O11 C18 C19 121.1(2) . . ?
O11 C18 C17 121.9(2) . . ?
C19 C18 C17 117.0(2) . . ?
C18 C19 C20 122.1(3) . . ?
C18 C19 H19A 118.9 . . ?
C20 C19 H19A 118.9 . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C20 C21 C22 116.2(2) . . ?
C20 C21 C23 123.7(3) . . ?
C22 C21 C23 120.0(2) . . ?
C17 C22 C21 123.3(3) . . ?
C17 C22 H22A 118.3 . . ?
C21 C22 H22A 118.3 . . ?
C24 C23 C21 111.8(2) . . ?
C24 C23 C25 107.8(3) . . ?
C21 C23 C25 107.7(2) . . ?
C24 C23 C26 111.4(3) . . ?
C21 C23 C26 112.3(2) . . ?
C25 C23 C26 105.5(2) . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C23 123.7(3) . . ?
C27 C26 H26A 106.4 . . ?
C23 C26 H26A 106.4 . . ?
C27 C26 H26B 106.4 . . ?
C23 C26 H26B 106.4 . . ?
H26A C26 H26B 106.5 . . ?
C29 C27 C28 109.3(3) . . ?
C29 C27 C30 107.2(3) . . ?
C28 C27 C30 108.2(3) . . ?
C29 C27 C26 112.2(3) . . ?
C28 C27 C26 113.4(2) . . ?
C30 C27 C26 106.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
C36 C31 C32 118.8(2) . . ?
C36 C31 C12 120.6(2) . . ?
C32 C31 C12 120.5(2) . . ?
O12 C32 C33 121.5(2) . . ?
O12 C32 C31 119.6(2) . . ?
C33 C32 C31 118.9(2) . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 C35 122.3(3) . . ?
C33 C34 H34A 118.9 . . ?
C35 C34 H34A 118.9 . . ?
C36 C35 C34 116.3(2) . . ?
C36 C35 C37 120.1(2) . . ?
C34 C35 C37 123.6(2) . . ?
C31 C36 C35 123.3(2) . . ?
C31 C36 H36A 118.4 . . ?
C35 C36 H36A 118.4 . . ?
C35 C37 C38 111.8(2) . . ?
C35 C37 C40 112.3(2) . . ?
C38 C37 C40 111.9(2) . . ?
C35 C37 C39 108.4(2) . . ?
C38 C37 C39 106.6(2) . . ?
C40 C37 C39 105.4(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C37 125.4(2) . . ?
C41 C40 H40A 106.0 . . ?
C37 C40 H40A 106.0 . . ?
C41 C40 H40B 106.0 . . ?
C37 C40 H40B 106.0 . . ?
H40A C40 H40B 106.3 . . ?
C42 C41 C43 94.6(4) . . ?
C42 C41 C44 115.2(5) . . ?
C43 C41 C44 107.4(3) . . ?
C42 C41 C40 120.4(5) . . ?
C43 C41 C40 112.7(3) . . ?
C44 C41 C40 105.8(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
C41 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N21 C51 C57 112.8(2) . . ?
N21 C51 H51A 109.0 . . ?
C57 C51 H51A 109.0 . . ?
N21 C51 H51B 109.0 . . ?
C57 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
N21 C52 C71 114.9(2) . . ?
N21 C52 H52A 108.5 . . ?
C71 C52 H52A 108.5 . . ?
N21 C52 H52B 108.5 . . ?
C71 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
N21 C53 C54 110.8(2) . . ?
N21 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
N21 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
N22 C54 C53 111.3(2) . . ?
N22 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
N22 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
N22 C55 H55A 109.5 . . ?
N22 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N22 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N22 C56 H56A 109.5 . . ?
N22 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N22 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 119.4(2) . . ?
C62 C57 C51 120.3(2) . . ?
C58 C57 C51 120.3(2) . . ?
O22 C58 C59 120.7(2) . . ?
O22 C58 C57 121.8(2) . . ?
C59 C58 C57 117.5(2) . . ?
C60 C59 C58 121.5(3) . . ?
C60 C59 H59A 119.3 . . ?
C58 C59 H59A 119.3 . . ?
C61 C60 C59 121.7(3) . . ?
C61 C60 H60A 119.2 . . ?
C59 C60 H60A 119.2 . . ?
C60 C61 C62 116.3(2) . . ?
C60 C61 C63 124.1(3) . . ?
C62 C61 C63 119.6(2) . . ?
C57 C62 C61 123.6(3) . . ?
C57 C62 H62A 118.2 . . ?
C61 C62 H62A 118.2 . . ?
C65 C63 C64 106.3(2) . . ?
C65 C63 C61 112.1(2) . . ?
C64 C63 C61 108.2(2) . . ?
C65 C63 C66 112.1(2) . . ?
C64 C63 C66 106.4(2) . . ?
C61 C63 C66 111.3(2) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 C67 124.5(2) . . ?
C63 C66 H66A 106.2 . . ?
C67 C66 H66A 106.2 . . ?
C63 C66 H66B 106.2 . . ?
C67 C66 H66B 106.2 . . ?
H66A C66 H66B 106.4 . . ?
C69 C67 C70 109.3(3) . . ?
C69 C67 C68 107.5(3) . . ?
C70 C67 C68 108.4(3) . . ?
C69 C67 C66 112.9(3) . . ?
C70 C67 C66 112.9(2) . . ?
C68 C67 C66 105.5(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 118.8(2) . . ?
C76 C71 C52 120.0(2) . . ?
C72 C71 C52 121.0(2) . . ?
O21 C72 C73 121.1(2) . . ?
O21 C72 C71 120.3(2) . . ?
C73 C72 C71 118.6(2) . . ?
C72 C73 C74 121.2(2) . . ?
C72 C73 H73A 119.4 . . ?
C74 C73 H73A 119.4 . . ?
C73 C74 C75 121.5(3) . . ?
C73 C74 H74A 119.3 . . ?
C75 C74 H74A 119.3 . . ?
C74 C75 C76 116.7(2) . . ?
C74 C75 C77 123.3(2) . . ?
C76 C75 C77 120.0(2) . . ?
C71 C76 C75 123.2(3) . . ?
C71 C76 H76A 118.4 . . ?
C75 C76 H76A 118.4 . . ?
C75 C77 C79 108.7(2) . . ?
C75 C77 C78 111.9(2) . . ?
C79 C77 C78 106.5(2) . . ?
C75 C77 C80 112.0(2) . . ?
C79 C77 C80 105.6(2) . . ?
C78 C77 C80 111.6(2) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C77 124.7(2) . . ?
C81 C80 H80A 106.2 . . ?
C77 C80 H80A 106.2 . . ?
C81 C80 H80B 106.2 . . ?
C77 C80 H80B 106.2 . . ?
H80A C80 H80B 106.4 . . ?
C83 C81 C82 109.3(3) . . ?
C83 C81 C84 110.0(3) . . ?
C82 C81 C84 106.1(3) . . ?
C83 C81 C80 113.7(3) . . ?
C82 C81 C80 105.4(3) . . ?
C84 C81 C80 112.0(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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
O11 Zn1 Zn2 O22 20.05(8) . . . . ?
O12 Zn1 Zn2 O22 -79.20(10) . . . . ?
O21 Zn1 Zn2 O22 99.37(10) . . . . ?
N12 Zn1 Zn2 O22 163.04(9) . . . . ?
N11 Zn1 Zn2 O22 -97.47(10) . . . . ?
O11 Zn1 Zn2 O21 -79.32(10) . . . . ?
O12 Zn1 Zn2 O21 -178.57(11) . . . . ?
N12 Zn1 Zn2 O21 63.67(11) . . . . ?
N11 Zn1 Zn2 O21 163.16(11) . . . . ?
O11 Zn1 Zn2 O12 99.25(10) . . . . ?
O21 Zn1 Zn2 O12 178.57(11) . . . . ?
N12 Zn1 Zn2 O12 -117.76(11) . . . . ?
N11 Zn1 Zn2 O12 -18.27(11) . . . . ?
O11 Zn1 Zn2 N22 158.84(9) . . . . ?
O12 Zn1 Zn2 N22 59.59(10) . . . . ?
O21 Zn1 Zn2 N22 -121.84(11) . . . . ?
N12 Zn1 Zn2 N22 -58.17(9) . . . . ?
N11 Zn1 Zn2 N22 41.32(10) . . . . ?
O11 Zn1 Zn2 N21 -99.37(9) . . . . ?
O12 Zn1 Zn2 N21 161.38(11) . . . . ?
O21 Zn1 Zn2 N21 -20.05(11) . . . . ?
N12 Zn1 Zn2 N21 43.62(10) . . . . ?
N11 Zn1 Zn2 N21 143.11(10) . . . . ?
O12 Zn1 O11 C18 -134.90(17) . . . . ?
O21 Zn1 O11 C18 143.00(18) . . . . ?
N12 Zn1 O11 C18 41.8(2) . . . . ?
N11 Zn1 O11 C18 -41.70(19) . . . . ?
Zn2 Zn1 O11 C18 -178.61(16) . . . . ?
O11 Zn1 O12 C32 58.4(2) . . . . ?
O21 Zn1 O12 C32 156.84(19) . . . . ?
N12 Zn1 O12 C32 -118.18(18) . . . . ?
N11 Zn1 O12 C32 -36.21(19) . . . . ?
Zn2 Zn1 O12 C32 157.7(2) . . . . ?
O11 Zn1 O12 Zn2 -99.36(9) . . . . ?
O21 Zn1 O12 Zn2 -0.90(7) . . . . ?
N12 Zn1 O12 Zn2 84.07(11) . . . . ?
N11 Zn1 O12 Zn2 166.05(8) . . . . ?
O22 Zn2 O12 C32 -40.8(2) . . . . ?
O21 Zn2 O12 C32 -154.1(2) . . . . ?
N22 Zn2 O12 C32 76.8(2) . . . . ?
N21 Zn2 O12 C32 152.4(2) . . . . ?
Zn1 Zn2 O12 C32 -155.1(2) . . . . ?
O22 Zn2 O12 Zn1 114.23(8) . . . . ?
O21 Zn2 O12 Zn1 0.93(7) . . . . ?
N22 Zn2 O12 Zn1 -128.10(9) . . . . ?
N21 Zn2 O12 Zn1 -52.6(3) . . . . ?
O22 Zn2 O21 C72 67.0(2) . . . . ?
O12 Zn2 O21 C72 166.2(2) . . . . ?
N22 Zn2 O21 C72 -111.0(2) . . . . ?
N21 Zn2 O21 C72 -28.3(2) . . . . ?
Zn1 Zn2 O21 C72 167.1(2) . . . . ?
O22 Zn2 O21 Zn1 -100.16(9) . . . . ?
O12 Zn2 O21 Zn1 -0.91(7) . . . . ?
N22 Zn2 O21 Zn1 81.89(11) . . . . ?
N21 Zn2 O21 Zn1 164.52(8) . . . . ?
O11 Zn1 O21 C72 -53.2(2) . . . . ?
O12 Zn1 O21 C72 -165.5(2) . . . . ?
N12 Zn1 O21 C72 69.5(2) . . . . ?
N11 Zn1 O21 C72 143.2(3) . . . . ?
Zn2 Zn1 O21 C72 -166.5(3) . . . . ?
O11 Zn1 O21 Zn2 113.25(8) . . . . ?
O12 Zn1 O21 Zn2 0.93(7) . . . . ?
N12 Zn1 O21 Zn2 -124.08(9) . . . . ?
N11 Zn1 O21 Zn2 -50.3(3) . . . . ?
O21 Zn2 O22 C58 -129.24(18) . . . . ?
O12 Zn2 O22 C58 148.16(18) . . . . ?
N22 Zn2 O22 C58 49.0(2) . . . . ?
N21 Zn2 O22 C58 -35.95(19) . . . . ?
Zn1 Zn2 O22 C58 -173.11(16) . . . . ?
O11 Zn1 N11 C13 112.27(17) . . . . ?
O12 Zn1 N11 C13 -133.48(17) . . . . ?
O21 Zn1 N11 C13 -83.8(3) . . . . ?
N12 Zn1 N11 C13 -8.56(17) . . . . ?
Zn2 Zn1 N11 C13 -121.92(15) . . . . ?
O11 Zn1 N11 C11 -8.04(16) . . . . ?
O12 Zn1 N11 C11 106.22(16) . . . . ?
O21 Zn1 N11 C11 155.9(2) . . . . ?
N12 Zn1 N11 C11 -128.86(17) . . . . ?
Zn2 Zn1 N11 C11 117.78(15) . . . . ?
O11 Zn1 N11 C12 -128.83(16) . . . . ?
O12 Zn1 N11 C12 -14.58(17) . . . . ?
O21 Zn1 N11 C12 35.1(3) . . . . ?
N12 Zn1 N11 C12 110.34(17) . . . . ?
Zn2 Zn1 N11 C12 -3.01(19) . . . . ?
O11 Zn1 N12 C14 -108.91(18) . . . . ?
O12 Zn1 N12 C14 67.4(2) . . . . ?
O21 Zn1 N12 C14 144.58(17) . . . . ?
N11 Zn1 N12 C14 -19.16(17) . . . . ?
Zn2 Zn1 N12 C14 110.96(16) . . . . ?
O11 Zn1 N12 C15 10.5(2) . . . . ?
O12 Zn1 N12 C15 -173.16(16) . . . . ?
O21 Zn1 N12 C15 -96.02(18) . . . . ?
N11 Zn1 N12 C15 100.25(19) . . . . ?
Zn2 Zn1 N12 C15 -129.63(17) . . . . ?
O11 Zn1 N12 C16 131.77(18) . . . . ?
O12 Zn1 N12 C16 -51.9(2) . . . . ?
O21 Zn1 N12 C16 25.25(19) . . . . ?
N11 Zn1 N12 C16 -138.5(2) . . . . ?
Zn2 Zn1 N12 C16 -8.4(2) . . . . ?
O22 Zn2 N21 C53 106.59(16) . . . . ?
O21 Zn2 N21 C53 -138.07(16) . . . . ?
O12 Zn2 N21 C53 -86.3(3) . . . . ?
N22 Zn2 N21 C53 -9.42(16) . . . . ?
Zn1 Zn2 N21 C53 -125.48(14) . . . . ?
O22 Zn2 N21 C51 -13.82(16) . . . . ?
O21 Zn2 N21 C51 101.52(16) . . . . ?
O12 Zn2 N21 C51 153.3(2) . . . . ?
N22 Zn2 N21 C51 -129.83(16) . . . . ?
Zn1 Zn2 N21 C51 114.11(14) . . . . ?
O22 Zn2 N21 C52 -134.53(16) . . . . ?
O21 Zn2 N21 C52 -19.19(16) . . . . ?
O12 Zn2 N21 C52 32.6(3) . . . . ?
N22 Zn2 N21 C52 109.46(17) . . . . ?
Zn1 Zn2 N21 C52 -6.60(19) . . . . ?
O22 Zn2 N22 C56 131.41(19) . . . . ?
O21 Zn2 N22 C56 -50.7(2) . . . . ?
O12 Zn2 N22 C56 25.3(2) . . . . ?
N21 Zn2 N22 C56 -136.9(2) . . . . ?
Zn1 Zn2 N22 C56 -7.0(2) . . . . ?
O22 Zn2 N22 C54 -109.31(17) . . . . ?
O21 Zn2 N22 C54 68.62(18) . . . . ?
O12 Zn2 N22 C54 144.58(16) . . . . ?
N21 Zn2 N22 C54 -17.67(16) . . . . ?
Zn1 Zn2 N22 C54 112.26(15) . . . . ?
O22 Zn2 N22 C55 10.16(19) . . . . ?
O21 Zn2 N22 C55 -171.91(15) . . . . ?
O12 Zn2 N22 C55 -95.95(17) . . . . ?
N21 Zn2 N22 C55 101.80(17) . . . . ?
Zn1 Zn2 N22 C55 -128.27(15) . . . . ?
C13 N11 C11 C17 -64.8(3) . . . . ?
C12 N11 C11 C17 173.3(2) . . . . ?
Zn1 N11 C11 C17 52.7(2) . . . . ?
C13 N11 C12 C31 175.2(2) . . . . ?
C11 N11 C12 C31 -62.3(3) . . . . ?
Zn1 N11 C12 C31 58.4(3) . . . . ?
C11 N11 C13 C14 154.5(2) . . . . ?
C12 N11 C13 C14 -83.6(3) . . . . ?
Zn1 N11 C13 C14 35.0(3) . . . . ?
C15 N12 C14 C13 -74.1(3) . . . . ?
C16 N12 C14 C13 167.1(2) . . . . ?
Zn1 N12 C14 C13 44.8(3) . . . . ?
N11 C13 C14 N12 -55.8(3) . . . . ?
N11 C11 C17 C22 119.3(3) . . . . ?
N11 C11 C17 C18 -61.7(3) . . . . ?
Zn1 O11 C18 C19 -128.8(2) . . . . ?
Zn1 O11 C18 C17 50.6(3) . . . . ?
C22 C17 C18 O11 -177.8(2) . . . . ?
C11 C17 C18 O11 3.2(4) . . . . ?
C22 C17 C18 C19 1.7(4) . . . . ?
C11 C17 C18 C19 -177.3(2) . . . . ?
O11 C18 C19 C20 177.2(2) . . . . ?
C17 C18 C19 C20 -2.2(4) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 C22 1.6(4) . . . . ?
C19 C20 C21 C23 178.9(3) . . . . ?
C18 C17 C22 C21 0.5(4) . . . . ?
C11 C17 C22 C21 179.5(3) . . . . ?
C20 C21 C22 C17 -2.1(4) . . . . ?
C23 C21 C22 C17 -179.5(3) . . . . ?
C20 C21 C23 C24 6.6(4) . . . . ?
C22 C21 C23 C24 -176.2(3) . . . . ?
C20 C21 C23 C25 -111.6(3) . . . . ?
C22 C21 C23 C25 65.6(3) . . . . ?
C20 C21 C23 C26 132.6(3) . . . . ?
C22 C21 C23 C26 -50.2(4) . . . . ?
C24 C23 C26 C27 55.5(4) . . . . ?
C21 C23 C26 C27 -70.7(4) . . . . ?
C25 C23 C26 C27 172.2(3) . . . . ?
C23 C26 C27 C29 -77.3(4) . . . . ?
C23 C26 C27 C28 47.2(4) . . . . ?
C23 C26 C27 C30 165.9(3) . . . . ?
N11 C12 C31 C36 119.9(3) . . . . ?
N11 C12 C31 C32 -63.5(3) . . . . ?
Zn1 O12 C32 C33 -132.4(2) . . . . ?
Zn2 O12 C32 C33 18.4(4) . . . . ?
Zn1 O12 C32 C31 46.5(3) . . . . ?
Zn2 O12 C32 C31 -162.81(18) . . . . ?
C36 C31 C32 O12 -178.8(2) . . . . ?
C12 C31 C32 O12 4.6(4) . . . . ?
C36 C31 C32 C33 0.1(4) . . . . ?
C12 C31 C32 C33 -176.6(2) . . . . ?
O12 C32 C33 C34 179.1(2) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C33 C34 C35 C37 179.4(3) . . . . ?
C32 C31 C36 C35 -0.2(4) . . . . ?
C12 C31 C36 C35 176.4(2) . . . . ?
C34 C35 C36 C31 0.1(4) . . . . ?
C37 C35 C36 C31 -179.1(2) . . . . ?
C36 C35 C37 C38 -175.3(3) . . . . ?
C34 C35 C37 C38 5.6(4) . . . . ?
C36 C35 C37 C40 57.9(3) . . . . ?
C34 C35 C37 C40 -121.2(3) . . . . ?
C36 C35 C37 C39 -58.2(3) . . . . ?
C34 C35 C37 C39 122.7(3) . . . . ?
C35 C37 C40 C41 58.2(4) . . . . ?
C38 C37 C40 C41 -68.4(4) . . . . ?
C39 C37 C40 C41 176.1(3) . . . . ?
C37 C40 C41 C42 -50.0(6) . . . . ?
C37 C40 C41 C43 60.3(4) . . . . ?
C37 C40 C41 C44 177.3(3) . . . . ?
C37 C40 C41 C42A -73.6(5) . . . . ?
C53 N21 C51 C57 -60.1(3) . . . . ?
C52 N21 C51 C57 178.6(2) . . . . ?
Zn2 N21 C51 C57 57.0(2) . . . . ?
C53 N21 C52 C71 175.4(2) . . . . ?
C51 N21 C52 C71 -61.8(3) . . . . ?
Zn2 N21 C52 C71 58.4(2) . . . . ?
C51 N21 C53 C54 153.6(2) . . . . ?
C52 N21 C53 C54 -84.9(3) . . . . ?
Zn2 N21 C53 C54 35.1(2) . . . . ?
C56 N22 C54 C53 165.4(2) . . . . ?
C55 N22 C54 C53 -75.1(3) . . . . ?
Zn2 N22 C54 C53 42.7(2) . . . . ?
N21 C53 C54 N22 -54.6(3) . . . . ?
N21 C51 C57 C62 118.8(3) . . . . ?
N21 C51 C57 C58 -63.2(3) . . . . ?
Zn2 O22 C58 C59 -134.8(2) . . . . ?
Zn2 O22 C58 C57 46.0(3) . . . . ?
C62 C57 C58 O22 -177.5(2) . . . . ?
C51 C57 C58 O22 4.5(4) . . . . ?
C62 C57 C58 C59 3.2(4) . . . . ?
C51 C57 C58 C59 -174.8(2) . . . . ?
O22 C58 C59 C60 177.9(2) . . . . ?
C57 C58 C59 C60 -2.8(4) . . . . ?
C58 C59 C60 C61 0.0(4) . . . . ?
C59 C60 C61 C62 2.4(4) . . . . ?
C59 C60 C61 C63 -176.3(3) . . . . ?
C58 C57 C62 C61 -0.8(4) . . . . ?
C51 C57 C62 C61 177.2(2) . . . . ?
C60 C61 C62 C57 -2.0(4) . . . . ?
C63 C61 C62 C57 176.8(2) . . . . ?
C60 C61 C63 C65 -6.7(4) . . . . ?
C62 C61 C63 C65 174.6(3) . . . . ?
C60 C61 C63 C64 -123.6(3) . . . . ?
C62 C61 C63 C64 57.7(3) . . . . ?
C60 C61 C63 C66 119.8(3) . . . . ?
C62 C61 C63 C66 -58.9(3) . . . . ?
C65 C63 C66 C67 59.6(4) . . . . ?
C64 C63 C66 C67 175.4(3) . . . . ?
C61 C63 C66 C67 -66.9(3) . . . . ?
C63 C66 C67 C69 -68.0(4) . . . . ?
C63 C66 C67 C70 56.6(4) . . . . ?
C63 C66 C67 C68 174.8(3) . . . . ?
N21 C52 C71 C76 126.5(2) . . . . ?
N21 C52 C71 C72 -58.4(3) . . . . ?
Zn2 O21 C72 C73 -142.1(2) . . . . ?
Zn1 O21 C72 C73 21.4(4) . . . . ?
Zn2 O21 C72 C71 39.9(3) . . . . ?
Zn1 O21 C72 C71 -156.51(18) . . . . ?
C76 C71 C72 O21 179.3(2) . . . . ?
C52 C71 C72 O21 4.2(4) . . . . ?
C76 C71 C72 C73 1.3(4) . . . . ?
C52 C71 C72 C73 -173.8(2) . . . . ?
O21 C72 C73 C74 -177.5(2) . . . . ?
C71 C72 C73 C74 0.5(4) . . . . ?
C72 C73 C74 C75 -1.3(4) . . . . ?
C73 C74 C75 C76 0.3(4) . . . . ?
C73 C74 C75 C77 -179.9(2) . . . . ?
C72 C71 C76 C75 -2.5(4) . . . . ?
C52 C71 C76 C75 172.7(2) . . . . ?
C74 C75 C76 C71 1.7(4) . . . . ?
C77 C75 C76 C71 -178.2(2) . . . . ?
C74 C75 C77 C79 119.7(3) . . . . ?
C76 C75 C77 C79 -60.4(3) . . . . ?
C74 C75 C77 C78 2.2(4) . . . . ?
C76 C75 C77 C78 -177.9(3) . . . . ?
C74 C75 C77 C80 -124.0(3) . . . . ?
C76 C75 C77 C80 55.9(3) . . . . ?
C75 C77 C80 C81 63.6(4) . . . . ?
C79 C77 C80 C81 -178.2(3) . . . . ?
C78 C77 C80 C81 -62.8(4) . . . . ?
C77 C80 C81 C83 -55.4(5) . . . . ?
C77 C80 C81 C82 -175.1(3) . . . . ?
C77 C80 C81 C84 70.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.055



_database_code_depnum_ccdc_archive 'CCDC 876629'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tom17abs
#TrackingRef 'tom17abs.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H52 N4 O4 Zn2, C H2 Cl2 '
_chemical_formula_sum            'C41 H54 Cl2 N4 O4 Zn2'
_chemical_formula_weight         868.56

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   Pbca
_symmetry_Int_Tables_number      61

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.518(6)
_cell_length_b                   19.252(6)
_cell_length_c                   22.578(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8049(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20122
_cell_measurement_theta_min      3
_cell_measurement_theta_max      37

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3632
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.93884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       \OMEGA
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64294
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         30.00
_reflns_number_total             11737
_reflns_number_gt                6986
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Kuma KM4 software 1996'
_computing_cell_refinement       'Kuma KM4 software 1996'
_computing_data_reduction        'Kuma KM4 software 1996'
_computing_structure_solution    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_refinement  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXTL-NT V5.1, Bruker AXS 1999'

_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^)+(0.0336P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10668
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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 0.252227(11) 0.495457(11) 0.327729(9) 0.01854(5) Uani 1 1 d . A .
Zn2 Zn 0.180034(11) 0.401909(11) 0.229209(9) 0.01919(6) Uani 1 1 d . . .
O11 O 0.21177(7) 0.58749(7) 0.33332(6) 0.0244(3) Uani 1 1 d . . .
O12 O 0.26543(7) 0.46773(7) 0.24193(5) 0.0228(3) Uani 1 1 d . . .
O21 O 0.17073(7) 0.42582(7) 0.31496(5) 0.0231(3) Uani 1 1 d . . .
O22 O 0.11898(7) 0.45067(6) 0.17353(6) 0.0239(3) Uani 1 1 d . . .
N11 N 0.36473(8) 0.53076(8) 0.33090(6) 0.0206(3) Uani 1 1 d . . .
N12 N 0.28315(9) 0.44978(9) 0.41261(7) 0.0268(4) Uani 1 1 d . . .
N21 N 0.10338(8) 0.31587(8) 0.24013(6) 0.0196(3) Uani 1 1 d . . .
N22 N 0.24736(8) 0.32012(8) 0.19502(7) 0.0257(4) Uani 1 1 d . . .
C11 C 0.36419(10) 0.60785(9) 0.32539(8) 0.0211(4) Uani 1 1 d . A .
H11A H 0.3458 0.6207 0.2857 0.025 Uiso 1 1 calc R . .
H11B H 0.4143 0.6254 0.3288 0.025 Uiso 1 1 calc R . .
C12 C 0.40637(10) 0.49913(10) 0.28131(8) 0.0236(4) Uani 1 1 d . A .
H12A H 0.4040 0.4479 0.2848 0.028 Uiso 1 1 calc R . .
H12B H 0.4576 0.5131 0.2849 0.028 Uiso 1 1 calc R . .
C17 C 0.31829(10) 0.64219(9) 0.37174(8) 0.0206(4) Uani 1 1 d . . .
C18 C 0.24289(10) 0.63049(10) 0.37175(8) 0.0218(4) Uani 1 1 d . A .
C19 C 0.20224(11) 0.66533(10) 0.41473(9) 0.0266(4) Uani 1 1 d . . .
H19 H 0.1512 0.6600 0.4149 0.032 Uiso 1 1 calc R A .
C20 C 0.23428(11) 0.70719(10) 0.45687(8) 0.0276(5) Uani 1 1 d . A .
H20 H 0.2050 0.7291 0.4859 0.033 Uiso 1 1 calc R . .
C21 C 0.30828(11) 0.71791(10) 0.45774(8) 0.0254(4) Uani 1 1 d . . .
C22 C 0.34884(10) 0.68519(10) 0.41436(8) 0.0234(4) Uani 1 1 d . A .
H22 H 0.3996 0.6925 0.4137 0.028 Uiso 1 1 calc R . .
C23 C 0.34413(12) 0.76315(12) 0.50380(9) 0.0346(5) Uani 1 1 d . A .
H23A H 0.3071 0.7870 0.5271 0.052 Uiso 1 1 calc R . .
H23B H 0.3749 0.7976 0.4841 0.052 Uiso 1 1 calc R . .
H23C H 0.3737 0.7342 0.5300 0.052 Uiso 1 1 calc R . .
C31 C 0.37897(10) 0.52011(10) 0.22156(8) 0.0213(4) Uani 1 1 d . . .
C32 C 0.30823(10) 0.50378(9) 0.20466(8) 0.0217(4) Uani 1 1 d . A .
C33 C 0.28410(11) 0.52552(10) 0.14919(8) 0.0251(4) Uani 1 1 d . . .
H33 H 0.2368 0.5136 0.1364 0.030 Uiso 1 1 calc R A .
C34 C 0.32845(11) 0.56431(11) 0.11249(8) 0.0277(4) Uani 1 1 d . A .
H34 H 0.3103 0.5798 0.0754 0.033 Uiso 1 1 calc R . .
C35 C 0.39866(11) 0.58104(10) 0.12851(8) 0.0246(4) Uani 1 1 d . . .
C36 C 0.42257(10) 0.55792(10) 0.18310(8) 0.0236(4) Uani 1 1 d . A .
H36 H 0.4707 0.5683 0.1948 0.028 Uiso 1 1 calc R . .
C37 C 0.44746(11) 0.62432(11) 0.08927(8) 0.0293(5) Uani 1 1 d . A .
H37A H 0.4359 0.6736 0.0944 0.044 Uiso 1 1 calc R . .
H37B H 0.4401 0.6111 0.0478 0.044 Uiso 1 1 calc R . .
H37C H 0.4980 0.6162 0.1003 0.044 Uiso 1 1 calc R . .
C51 C 0.03201(10) 0.33759(10) 0.21640(8) 0.0209(4) Uani 1 1 d . . .
H51A H 0.0137 0.3772 0.2400 0.025 Uiso 1 1 calc R . .
H51B H -0.0026 0.2988 0.2208 0.025 Uiso 1 1 calc R . .
C52 C 0.09648(10) 0.29742(10) 0.30400(8) 0.0224(4) Uani 1 1 d . . .
H52A H 0.1442 0.2818 0.3187 0.027 Uiso 1 1 calc R . .
H52B H 0.0627 0.2578 0.3077 0.027 Uiso 1 1 calc R . .
C53 C 0.13274(10) 0.25595(10) 0.20684(8) 0.0232(4) Uani 1 1 d . . .
H53A H 0.1194 0.2601 0.1645 0.028 Uiso 1 1 calc R . .
H53B H 0.1115 0.2124 0.2223 0.028 Uiso 1 1 calc R . .
C54 C 0.21413(10) 0.25321(10) 0.21271(9) 0.0265(4) Uani 1 1 d . . .
H54A H 0.2271 0.2427 0.2543 0.032 Uiso 1 1 calc R . .
H54B H 0.2333 0.2155 0.1874 0.032 Uiso 1 1 calc R . .
C55 C 0.24735(12) 0.32713(11) 0.12962(9) 0.0333(5) Uani 1 1 d . . .
H55A H 0.2743 0.2885 0.1121 0.050 Uiso 1 1 calc R . .
H55B H 0.2702 0.3712 0.1185 0.050 Uiso 1 1 calc R . .
H55C H 0.1975 0.3264 0.1150 0.050 Uiso 1 1 calc R . .
C56 C 0.32285(11) 0.32216(12) 0.21598(11) 0.0404(6) Uani 1 1 d . . .
H56A H 0.3454 0.3658 0.2034 0.061 Uiso 1 1 calc R . .
H56B H 0.3496 0.2829 0.1992 0.061 Uiso 1 1 calc R . .
H56C H 0.3237 0.3192 0.2593 0.061 Uiso 1 1 calc R . .
C57 C 0.03563(10) 0.35841(10) 0.15228(8) 0.0195(4) Uani 1 1 d . . .
C58 C 0.07828(10) 0.41554(10) 0.13495(8) 0.0210(4) Uani 1 1 d . . .
C59 C 0.07681(10) 0.43496(11) 0.07518(8) 0.0255(4) Uani 1 1 d . . .
H59 H 0.1038 0.4742 0.0626 0.031 Uiso 1 1 calc R . .
C60 C 0.03689(11) 0.39805(11) 0.03435(8) 0.0295(5) Uani 1 1 d . . .
H60 H 0.0368 0.4127 -0.0058 0.035 Uiso 1 1 calc R . .
C61 C -0.00318(10) 0.34004(11) 0.05024(8) 0.0270(5) Uani 1 1 d . . .
C62 C -0.00316(10) 0.32182(10) 0.10979(8) 0.0226(4) Uani 1 1 d . . .
H62 H -0.0308 0.2828 0.1220 0.027 Uiso 1 1 calc R . .
C63 C -0.04429(12) 0.29756(13) 0.00526(9) 0.0392(6) Uani 1 1 d . . .
H63A H -0.0737 0.3285 -0.0194 0.059 Uiso 1 1 calc R . .
H63B H -0.0758 0.2645 0.0258 0.059 Uiso 1 1 calc R . .
H63C H -0.0101 0.2721 -0.0198 0.059 Uiso 1 1 calc R . .
C71 C 0.07029(10) 0.35550(10) 0.34274(8) 0.0206(4) Uani 1 1 d . . .
C72 C 0.10883(10) 0.41787(10) 0.34622(8) 0.0209(4) Uani 1 1 d . . .
C73 C 0.08432(10) 0.46993(10) 0.38380(8) 0.0241(4) Uani 1 1 d . . .
H73 H 0.1097 0.5127 0.3860 0.029 Uiso 1 1 calc R . .
C74 C 0.02313(10) 0.45983(11) 0.41803(8) 0.0259(4) Uani 1 1 d . . .
H74 H 0.0079 0.4956 0.4442 0.031 Uiso 1 1 calc R . .
C75 C -0.01653(10) 0.39862(11) 0.41492(8) 0.0251(4) Uani 1 1 d . . .
C76 C 0.00789(10) 0.34726(10) 0.37641(8) 0.0241(4) Uani 1 1 d . . .
H76 H -0.0188 0.3053 0.3730 0.029 Uiso 1 1 calc R . .
C77 C -0.08434(11) 0.39015(12) 0.45134(9) 0.0335(5) Uani 1 1 d . . .
H77A H -0.0734 0.3989 0.4931 0.050 Uiso 1 1 calc R . .
H77B H -0.1028 0.3427 0.4468 0.050 Uiso 1 1 calc R . .
H77C H -0.1209 0.4233 0.4377 0.050 Uiso 1 1 calc R . .
C13A C 0.39658(11) 0.50882(11) 0.38793(8) 0.0290(5) Uani 0.711(5) 1 d P A 1
H13A H 0.3909 0.5466 0.4173 0.035 Uiso 0.711(5) 1 calc PR A 1
H13B H 0.4489 0.5003 0.3825 0.035 Uiso 0.711(5) 1 calc PR A 1
C14A C 0.36170(15) 0.44461(17) 0.41097(12) 0.0253(8) Uani 0.711(5) 1 d P A 1
H14A H 0.3756 0.4049 0.3856 0.030 Uiso 0.711(5) 1 calc PR A 1
H14B H 0.3798 0.4353 0.4515 0.030 Uiso 0.711(5) 1 calc PR A 1
C16A C 0.2543(2) 0.37762(18) 0.42215(16) 0.0400(9) Uani 0.711(5) 1 d P A 1
H16A H 0.2658 0.3487 0.3877 0.060 Uiso 0.711(5) 1 calc PR A 1
H16B H 0.2018 0.3796 0.4274 0.060 Uiso 0.711(5) 1 calc PR A 1
H16C H 0.2765 0.3575 0.4576 0.060 Uiso 0.711(5) 1 calc PR A 1
C15A C 0.25860(19) 0.4924(2) 0.46362(13) 0.0314(8) Uani 0.711(5) 1 d P A 1
H15A H 0.2778 0.4728 0.5004 0.047 Uiso 0.711(5) 1 calc PR A 1
H15B H 0.2057 0.4925 0.4651 0.047 Uiso 0.711(5) 1 calc PR A 1
H15C H 0.2761 0.5402 0.4589 0.047 Uiso 0.711(5) 1 calc PR A 1
C13B C 0.39658(11) 0.50882(11) 0.38793(8) 0.0290(5) Uani 0.289(5) 1 d P A 2
H13C H 0.4281 0.4682 0.3804 0.035 Uiso 0.289(5) 1 calc PR A 2
H13D H 0.4277 0.5469 0.4026 0.035 Uiso 0.289(5) 1 calc PR A 2
C14B C 0.3496(4) 0.4918(4) 0.4315(3) 0.025(2) Uani 0.289(5) 1 d P A 2
H14C H 0.3328 0.5352 0.4506 0.030 Uiso 0.289(5) 1 calc PR A 2
H14D H 0.3761 0.4647 0.4619 0.030 Uiso 0.289(5) 1 calc PR A 2
C16B C 0.3024(6) 0.3787(4) 0.4013(5) 0.049(3) Uani 0.289(5) 1 d P A 2
H16D H 0.3373 0.3768 0.3687 0.073 Uiso 0.289(5) 1 calc PR A 2
H16E H 0.2590 0.3525 0.3904 0.073 Uiso 0.289(5) 1 calc PR A 2
H16F H 0.3239 0.3585 0.4369 0.073 Uiso 0.289(5) 1 calc PR A 2
C15B C 0.2336(3) 0.4559(6) 0.4596(2) 0.056(3) Uani 0.289(5) 1 d P A 2
H15D H 0.2164 0.5039 0.4619 0.085 Uiso 0.289(5) 1 calc PR A 2
H15E H 0.2574 0.4433 0.4968 0.085 Uiso 0.289(5) 1 calc PR A 2
H15F H 0.1926 0.4248 0.4526 0.085 Uiso 0.289(5) 1 calc PR A 2
C1 C 0.12618(13) 0.60951(12) 0.21039(11) 0.0453(6) Uani 1 1 d R . .
H11 H 0.1096 0.5607 0.2121 0.054 Uiso 1 1 calc R . .
H12 H 0.1761 0.6114 0.2259 0.054 Uiso 1 1 calc R . .
Cl1 Cl 0.06967(4) 0.66149(4) 0.25456(4) 0.0712(2) Uani 1 1 d . . .
Cl2 Cl 0.12523(5) 0.63856(4) 0.13633(3) 0.0775(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.01938(10) 0.01692(11) 0.01930(9) -0.00002(8) -0.00043(9) -0.00089(9)
Zn2 0.02022(11) 0.01605(11) 0.02131(10) -0.00127(8) -0.00051(9) -0.00001(9)
O11 0.0212(7) 0.0196(7) 0.0325(7) -0.0042(6) -0.0051(6) 0.0012(6)
O12 0.0242(7) 0.0234(7) 0.0209(6) -0.0022(5) 0.0022(5) -0.0058(6)
O21 0.0230(7) 0.0233(7) 0.0229(7) -0.0019(5) 0.0030(5) -0.0066(6)
O22 0.0256(7) 0.0170(7) 0.0293(7) 0.0026(6) -0.0057(6) -0.0021(6)
N11 0.0215(8) 0.0221(9) 0.0183(7) 0.0038(6) -0.0009(6) 0.0002(7)
N12 0.0259(9) 0.0278(10) 0.0269(9) 0.0071(7) -0.0001(7) -0.0025(8)
N21 0.0227(8) 0.0160(8) 0.0202(8) 0.0007(6) -0.0028(6) 0.0020(7)
N22 0.0205(8) 0.0225(9) 0.0342(9) -0.0052(7) -0.0001(7) 0.0003(7)
C11 0.0218(10) 0.0209(10) 0.0206(9) 0.0024(8) 0.0002(8) -0.0032(8)
C12 0.0188(9) 0.0219(10) 0.0300(10) 0.0003(8) 0.0012(8) 0.0017(8)
C17 0.0227(10) 0.0192(10) 0.0199(9) 0.0044(7) 0.0006(8) -0.0018(8)
C18 0.0265(11) 0.0157(9) 0.0232(9) 0.0018(7) -0.0012(8) -0.0014(9)
C19 0.0222(10) 0.0225(11) 0.0352(11) -0.0012(9) 0.0033(8) -0.0016(9)
C20 0.0321(12) 0.0234(11) 0.0273(10) -0.0021(8) 0.0055(8) 0.0013(9)
C21 0.0334(12) 0.0205(10) 0.0223(9) 0.0010(8) -0.0011(8) -0.0020(9)
C22 0.0226(10) 0.0251(11) 0.0225(9) 0.0038(8) -0.0012(8) -0.0050(9)
C23 0.0376(13) 0.0373(14) 0.0288(11) -0.0084(9) -0.0033(9) -0.0015(10)
C31 0.0182(9) 0.0209(10) 0.0249(10) -0.0028(7) 0.0033(8) 0.0017(8)
C32 0.0247(10) 0.0182(10) 0.0223(9) -0.0048(7) 0.0035(7) -0.0015(8)
C33 0.0251(11) 0.0258(11) 0.0243(10) -0.0029(8) -0.0013(8) -0.0040(9)
C34 0.0318(12) 0.0292(12) 0.0221(9) -0.0012(8) 0.0002(8) -0.0005(10)
C35 0.0282(11) 0.0209(11) 0.0247(10) -0.0038(8) 0.0071(8) -0.0001(9)
C36 0.0215(10) 0.0220(11) 0.0272(10) -0.0066(8) 0.0048(8) -0.0010(8)
C37 0.0356(12) 0.0242(11) 0.0282(10) 0.0034(8) 0.0064(9) 0.0000(10)
C51 0.0189(10) 0.0201(10) 0.0236(10) 0.0020(7) -0.0019(7) -0.0015(8)
C52 0.0275(11) 0.0177(10) 0.0219(9) 0.0057(7) -0.0040(8) -0.0031(8)
C53 0.0306(11) 0.0136(10) 0.0255(9) -0.0011(8) -0.0033(8) 0.0012(8)
C54 0.0293(11) 0.0174(10) 0.0328(10) -0.0036(8) -0.0037(9) 0.0051(9)
C55 0.0364(12) 0.0289(12) 0.0346(11) -0.0048(9) 0.0118(10) 0.0010(10)
C56 0.0220(11) 0.0330(13) 0.0662(16) -0.0119(11) -0.0016(11) 0.0064(10)
C57 0.0177(10) 0.0193(10) 0.0215(9) 0.0002(7) -0.0011(7) 0.0030(8)
C58 0.0181(9) 0.0195(10) 0.0253(9) 0.0005(7) -0.0011(8) 0.0041(8)
C59 0.0217(10) 0.0279(11) 0.0269(10) 0.0074(8) 0.0033(8) -0.0004(9)
C60 0.0247(11) 0.0447(14) 0.0190(9) 0.0050(9) 0.0041(8) 0.0044(10)
C61 0.0204(11) 0.0368(13) 0.0238(10) -0.0046(9) -0.0004(8) 0.0028(9)
C62 0.0184(10) 0.0231(11) 0.0261(10) -0.0010(8) 0.0004(8) 0.0008(8)
C63 0.0327(12) 0.0594(17) 0.0256(11) -0.0077(10) -0.0032(9) -0.0025(12)
C71 0.0214(10) 0.0194(10) 0.0209(9) 0.0031(7) -0.0043(8) -0.0002(8)
C72 0.0204(10) 0.0233(11) 0.0190(9) 0.0031(7) -0.0019(7) -0.0022(8)
C73 0.0235(10) 0.0216(11) 0.0272(10) -0.0011(8) -0.0021(8) -0.0012(9)
C74 0.0245(11) 0.0288(12) 0.0244(10) -0.0007(8) -0.0002(8) 0.0023(9)
C75 0.0210(10) 0.0319(12) 0.0224(9) 0.0068(8) -0.0018(8) 0.0003(9)
C76 0.0223(10) 0.0270(11) 0.0230(10) 0.0068(8) -0.0055(8) -0.0048(9)
C77 0.0240(11) 0.0452(14) 0.0313(11) 0.0022(9) 0.0025(9) -0.0036(10)
C13A 0.0266(11) 0.0343(12) 0.0262(10) 0.0088(9) -0.0099(8) -0.0034(10)
C14A 0.0281(16) 0.0240(19) 0.0240(15) 0.0057(12) -0.0019(12) 0.0051(13)
C16A 0.047(2) 0.0276(18) 0.045(2) 0.0182(15) -0.0080(18) -0.0106(18)
C15A 0.034(2) 0.039(2) 0.0213(14) 0.0074(14) 0.0031(13) 0.0053(16)
C13B 0.0266(11) 0.0343(12) 0.0262(10) 0.0088(9) -0.0099(8) -0.0034(10)
C14B 0.026(4) 0.032(5) 0.018(3) 0.007(3) -0.004(3) 0.000(3)
C16B 0.047(6) 0.031(5) 0.068(7) 0.017(4) -0.036(5) -0.010(5)
C15B 0.044(6) 0.097(10) 0.028(5) 0.031(6) 0.000(4) -0.008(6)
C1 0.0417(14) 0.0250(13) 0.0691(17) 0.0031(11) -0.0183(12) 0.0052(11)
Cl1 0.0451(4) 0.0381(4) 0.1304(7) 0.0246(4) 0.0327(4) 0.0123(3)
Cl2 0.1275(8) 0.0388(4) 0.0663(5) -0.0043(3) -0.0516(5) 0.0186(4)

_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 O11 1.928(1) . ?
Zn1 O12 2.024(1) . ?
Zn1 O21 2.039(1) . ?
Zn1 N12 2.185(3) . ?
Zn1 N11 2.193(3) . ?
Zn1 Zn2 3.1589(7) . ?
Zn2 O22 1.934(1) . ?
Zn2 O21 1.998(2) . ?
Zn2 O12 2.047(2) . ?
Zn2 N22 2.152(3) . ?
Zn2 N21 2.195(3) . ?
O11 C18 1.330(2) . ?
O12 C32 1.348(2) . ?
O21 C72 1.355(2) . ?
O22 C58 1.336(2) . ?
N11 C13A 1.478(2) . ?
N11 C11 1.489(2) . ?
N11 C12 1.489(2) . ?
N12 C15B 1.407(3) . ?
N12 C16B 1.436(9) . ?
N12 C14A 1.458(3) . ?
N12 C15A 1.486(4) . ?
N12 C16A 1.504(4) . ?
N12 C14B 1.534(7) . ?
N21 C53 1.480(2) . ?
N21 C51 1.486(2) . ?
N21 C52 1.491(2) . ?
N22 C56 1.476(2) . ?
N22 C54 1.482(2) . ?
N22 C55 1.483(3) . ?
C11 C17 1.501(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C31 1.497(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C17 C22 1.390(3) . ?
C17 C18 1.414(3) . ?
C18 C19 1.399(3) . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 C23 1.510(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C36 1.391(2) . ?
C31 C32 1.400(2) . ?
C32 C33 1.394(3) . ?
C33 C34 1.385(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(3) . ?
C35 C37 1.515(3) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C51 C57 1.503(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C71 1.500(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.514(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.390(2) . ?
C57 C58 1.409(3) . ?
C58 C59 1.400(2) . ?
C59 C60 1.379(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.390(3) . ?
C61 C63 1.510(3) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C71 C76 1.392(3) . ?
C71 C72 1.399(3) . ?
C72 C73 1.389(3) . ?
C73 C74 1.385(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.390(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.392(3) . ?
C75 C77 1.510(3) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C13A C14A 1.489(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C1 Cl1 1.758(2) . ?
C1 Cl2 1.763(2) . ?
C1 H11 0.9900 . ?
C1 H12 0.9900 . ?

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
O11 Zn1 O12 110.61(5) . . ?
O11 Zn1 O21 109.02(5) . . ?
O12 Zn1 O21 77.33(5) . . ?
O11 Zn1 N12 114.48(6) . . ?
O12 Zn1 N12 134.56(6) . . ?
O21 Zn1 N12 93.06(6) . . ?
O11 Zn1 N11 94.72(6) . . ?
O12 Zn1 N11 89.90(5) . . ?
O21 Zn1 N11 155.73(6) . . ?
N12 Zn1 N11 81.21(6) . . ?
O11 Zn1 Zn2 113.93(4) . . ?
O12 Zn1 Zn2 39.37(4) . . ?
O21 Zn1 Zn2 38.03(3) . . ?
N12 Zn1 Zn2 119.94(5) . . ?
N11 Zn1 Zn2 127.00(4) . . ?
O22 Zn2 O21 117.89(5) . . ?
O22 Zn2 O12 104.03(5) . . ?
O21 Zn2 O12 77.76(5) . . ?
O22 Zn2 N22 117.44(6) . . ?
O21 Zn2 N22 124.49(6) . . ?
O12 Zn2 N22 93.19(6) . . ?
O22 Zn2 N21 93.51(5) . . ?
O21 Zn2 N21 90.53(5) . . ?
O12 Zn2 N21 161.99(5) . . ?
N22 Zn2 N21 82.11(6) . . ?
O22 Zn2 Zn1 115.37(4) . . ?
O21 Zn2 Zn1 38.98(4) . . ?
O12 Zn2 Zn1 38.85(3) . . ?
N22 Zn2 Zn1 115.12(4) . . ?
N21 Zn2 Zn1 128.66(4) . . ?
C18 O11 Zn1 116.50(11) . . ?
C32 O12 Zn1 122.18(11) . . ?
C32 O12 Zn2 133.26(11) . . ?
Zn1 O12 Zn2 101.78(5) . . ?
C72 O21 Zn2 123.50(11) . . ?
C72 O21 Zn1 128.81(11) . . ?
Zn2 O21 Zn1 102.99(5) . . ?
C58 O22 Zn2 120.53(11) . . ?
C13A N11 C11 111.11(15) . . ?
C13A N11 C12 109.35(15) . . ?
C11 N11 C12 110.37(14) . . ?
C13A N11 Zn1 108.60(11) . . ?
C11 N11 Zn1 107.44(11) . . ?
C12 N11 Zn1 109.92(11) . . ?
C15B N12 C16B 112.1(6) . . ?
C15B N12 C14A 132.5(3) . . ?
C16B N12 C14A 71.5(4) . . ?
C16B N12 C15A 137.8(5) . . ?
C14A N12 C15A 111.3(2) . . ?
C15B N12 C16A 74.8(5) . . ?
C14A N12 C16A 107.2(2) . . ?
C15A N12 C16A 106.9(2) . . ?
C15B N12 C14B 105.6(6) . . ?
C16B N12 C14B 110.6(5) . . ?
C15A N12 C14B 74.9(3) . . ?
C16A N12 C14B 137.1(3) . . ?
C15B N12 Zn1 117.16(13) . . ?
C16B N12 Zn1 107.0(4) . . ?
C14A N12 Zn1 105.47(14) . . ?
C15A N12 Zn1 112.16(16) . . ?
C16A N12 Zn1 113.84(16) . . ?
C14B N12 Zn1 104.0(2) . . ?
C53 N21 C51 111.28(14) . . ?
C53 N21 C52 109.69(14) . . ?
C51 N21 C52 109.85(14) . . ?
C53 N21 Zn2 107.07(11) . . ?
C51 N21 Zn2 108.80(11) . . ?
C52 N21 Zn2 110.12(11) . . ?
C56 N22 C54 109.26(16) . . ?
C56 N22 C55 108.48(16) . . ?
C54 N22 C55 110.33(15) . . ?
C56 N22 Zn2 114.47(12) . . ?
C54 N22 Zn2 107.38(11) . . ?
C55 N22 Zn2 106.88(12) . . ?
N11 C11 C17 112.61(14) . . ?
N11 C11 H11A 109.1 . . ?
C17 C11 H11A 109.1 . . ?
N11 C11 H11B 109.1 . . ?
C17 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N11 C12 C31 113.06(15) . . ?
N11 C12 H12A 109.0 . . ?
C31 C12 H12A 109.0 . . ?
N11 C12 H12B 109.0 . . ?
C31 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C22 C17 C18 119.78(17) . . ?
C22 C17 C11 120.96(17) . . ?
C18 C17 C11 119.26(16) . . ?
O11 C18 C19 121.16(17) . . ?
O11 C18 C17 121.78(17) . . ?
C19 C18 C17 117.05(17) . . ?
C20 C19 C18 121.76(18) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 121.43(18) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 117.28(17) . . ?
C22 C21 C23 120.70(18) . . ?
C20 C21 C23 122.02(18) . . ?
C21 C22 C17 122.64(18) . . ?
C21 C22 H22 118.7 . . ?
C17 C22 H22 118.7 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C36 C31 C32 119.36(17) . . ?
C36 C31 C12 120.47(16) . . ?
C32 C31 C12 120.14(16) . . ?
O12 C32 C33 121.80(17) . . ?
O12 C32 C31 119.70(16) . . ?
C33 C32 C31 118.50(17) . . ?
C34 C33 C32 120.62(18) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 121.66(18) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 117.22(17) . . ?
C36 C35 C37 120.47(18) . . ?
C34 C35 C37 122.29(18) . . ?
C35 C36 C31 122.60(18) . . ?
C35 C36 H36 118.7 . . ?
C31 C36 H36 118.7 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N21 C51 C57 112.48(15) . . ?
N21 C51 H51A 109.1 . . ?
C57 C51 H51A 109.1 . . ?
N21 C51 H51B 109.1 . . ?
C57 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
N21 C52 C71 114.47(15) . . ?
N21 C52 H52A 108.6 . . ?
C71 C52 H52A 108.6 . . ?
N21 C52 H52B 108.6 . . ?
C71 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
N21 C53 C54 110.39(15) . . ?
N21 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
N21 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
N22 C54 C53 111.07(16) . . ?
N22 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
N22 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
N22 C55 H55A 109.5 . . ?
N22 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N22 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N22 C56 H56A 109.5 . . ?
N22 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N22 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 119.56(16) . . ?
C62 C57 C51 120.42(17) . . ?
C58 C57 C51 120.02(16) . . ?
O22 C58 C59 120.27(17) . . ?
O22 C58 C57 122.02(16) . . ?
C59 C58 C57 117.71(17) . . ?
C60 C59 C58 121.13(18) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C61 121.91(18) . . ?
C59 C60 H60 119.0 . . ?
C61 C60 H60 119.0 . . ?
C60 C61 C62 116.93(18) . . ?
C60 C61 C63 122.11(18) . . ?
C62 C61 C63 120.95(19) . . ?
C61 C62 C57 122.69(18) . . ?
C61 C62 H62 118.7 . . ?
C57 C62 H62 118.7 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C76 C71 C72 119.37(18) . . ?
C76 C71 C52 120.12(17) . . ?
C72 C71 C52 120.49(17) . . ?
O21 C72 C73 120.87(17) . . ?
O21 C72 C71 119.95(17) . . ?
C73 C72 C71 119.13(17) . . ?
C74 C73 C72 120.44(18) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 121.53(19) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 H74 119.2 . . ?
C74 C75 C76 117.51(18) . . ?
C74 C75 C77 120.23(18) . . ?
C76 C75 C77 122.25(18) . . ?
C75 C76 C71 122.00(18) . . ?
C75 C76 H76 119.0 . . ?
C71 C76 H76 119.0 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N11 C13A C14A 111.63(17) . . ?
N11 C13A H13A 109.3 . . ?
C14A C13A H13A 109.3 . . ?
N11 C13A H13B 109.3 . . ?
C14A C13A H13B 109.3 . . ?
H13A C13A H13B 108.0 . . ?
N12 C14A C13A 112.6(2) . . ?
N12 C14A H14A 109.1 . . ?
C13A C14A H14A 109.1 . . ?
N12 C14A H14B 109.1 . . ?
C13A C14A H14B 109.1 . . ?
H14A C14A H14B 107.8 . . ?
N12 C16A H16A 109.5 . . ?
N12 C16A H16B 109.5 . . ?
N12 C16A H16C 109.5 . . ?
N12 C15A H15A 109.5 . . ?
N12 C15A H15B 109.5 . . ?
N12 C15A H15C 109.5 . . ?
N12 C14B H14C 108.2 . . ?
N12 C14B H14D 108.2 . . ?
H14C C14B H14D 107.4 . . ?
N12 C16B H16D 109.5 . . ?
N12 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
N12 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N12 C15B H15D 109.5 . . ?
N12 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N12 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
Cl1 C1 Cl2 110.57(12) . . ?
Cl1 C1 H11 109.5 . . ?
Cl2 C1 H11 109.5 . . ?
Cl1 C1 H12 109.5 . . ?
Cl2 C1 H12 109.5 . . ?
H11 C1 H12 108.1 . . ?

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
O11 Zn1 Zn2 O22 13.06(6) . . . . ?
O12 Zn1 Zn2 O22 -80.73(7) . . . . ?
O21 Zn1 Zn2 O22 103.71(7) . . . . ?
N12 Zn1 Zn2 O22 154.20(7) . . . . ?
N11 Zn1 Zn2 O22 -103.50(7) . . . . ?
O11 Zn1 Zn2 O21 -90.65(7) . . . . ?
O12 Zn1 Zn2 O21 175.56(8) . . . . ?
N12 Zn1 Zn2 O21 50.49(8) . . . . ?
N11 Zn1 Zn2 O21 152.79(8) . . . . ?
O11 Zn1 Zn2 O12 93.79(7) . . . . ?
O21 Zn1 Zn2 O12 -175.56(8) . . . . ?
N12 Zn1 Zn2 O12 -125.07(8) . . . . ?
N11 Zn1 Zn2 O12 -22.76(8) . . . . ?
O11 Zn1 Zn2 N22 154.84(7) . . . . ?
O12 Zn1 Zn2 N22 61.05(8) . . . . ?
O21 Zn1 Zn2 N22 -114.51(8) . . . . ?
N12 Zn1 Zn2 N22 -64.02(7) . . . . ?
N11 Zn1 Zn2 N22 38.28(7) . . . . ?
O11 Zn1 Zn2 N21 -104.73(7) . . . . ?
O12 Zn1 Zn2 N21 161.48(8) . . . . ?
O21 Zn1 Zn2 N21 -14.08(8) . . . . ?
N12 Zn1 Zn2 N21 36.41(7) . . . . ?
N11 Zn1 Zn2 N21 138.72(7) . . . . ?
O12 Zn1 O11 C18 -133.71(12) . . . . ?
O21 Zn1 O11 C18 143.08(12) . . . . ?
N12 Zn1 O11 C18 40.43(14) . . . . ?
N11 Zn1 O11 C18 -42.04(13) . . . . ?
Zn2 Zn1 O11 C18 -176.25(11) . . . . ?
O11 Zn1 O12 C32 60.41(14) . . . . ?
O21 Zn1 O12 C32 166.21(14) . . . . ?
N12 Zn1 O12 C32 -112.10(14) . . . . ?
N11 Zn1 O12 C32 -34.59(14) . . . . ?
Zn2 Zn1 O12 C32 163.41(16) . . . . ?
O11 Zn1 O12 Zn2 -103.00(6) . . . . ?
O21 Zn1 O12 Zn2 2.80(5) . . . . ?
N12 Zn1 O12 Zn2 84.49(8) . . . . ?
N11 Zn1 O12 Zn2 162.00(6) . . . . ?
O22 Zn2 O12 C32 -47.43(17) . . . . ?
O21 Zn2 O12 C32 -163.48(17) . . . . ?
N22 Zn2 O12 C32 71.89(16) . . . . ?
N21 Zn2 O12 C32 146.06(18) . . . . ?
Zn1 Zn2 O12 C32 -160.62(19) . . . . ?
O22 Zn2 O12 Zn1 113.19(6) . . . . ?
O21 Zn2 O12 Zn1 -2.86(5) . . . . ?
N22 Zn2 O12 Zn1 -127.49(6) . . . . ?
N21 Zn2 O12 Zn1 -53.32(19) . . . . ?
O22 Zn2 O21 C72 60.82(15) . . . . ?
O12 Zn2 O21 C72 160.36(15) . . . . ?
N22 Zn2 O21 C72 -114.22(14) . . . . ?
N21 Zn2 O21 C72 -33.44(14) . . . . ?
Zn1 Zn2 O21 C72 157.51(17) . . . . ?
O22 Zn2 O21 Zn1 -96.69(6) . . . . ?
O12 Zn2 O21 Zn1 2.85(5) . . . . ?
N22 Zn2 O21 Zn1 88.27(8) . . . . ?
N21 Zn2 O21 Zn1 169.05(6) . . . . ?
O11 Zn1 O21 C72 -51.02(15) . . . . ?
O12 Zn1 O21 C72 -158.72(15) . . . . ?
N12 Zn1 O21 C72 66.19(15) . . . . ?
N11 Zn1 O21 C72 141.48(15) . . . . ?
Zn2 Zn1 O21 C72 -155.84(18) . . . . ?
O11 Zn1 O21 Zn2 104.82(6) . . . . ?
O12 Zn1 O21 Zn2 -2.89(5) . . . . ?
N12 Zn1 O21 Zn2 -137.97(6) . . . . ?
N11 Zn1 O21 Zn2 -62.68(14) . . . . ?
O21 Zn2 O22 C58 -127.40(12) . . . . ?
O12 Zn2 O22 C58 149.20(12) . . . . ?
N22 Zn2 O22 C58 47.99(14) . . . . ?
N21 Zn2 O22 C58 -34.94(13) . . . . ?
Zn1 Zn2 O22 C58 -171.15(11) . . . . ?
O11 Zn1 N11 C13A 110.73(12) . . . . ?
O12 Zn1 N11 C13A -138.59(13) . . . . ?
O21 Zn1 N11 C13A -81.12(17) . . . . ?
N12 Zn1 N11 C13A -3.34(12) . . . . ?
Zn2 Zn1 N11 C13A -124.39(11) . . . . ?
O11 Zn1 N11 C11 -9.53(11) . . . . ?
O12 Zn1 N11 C11 101.14(11) . . . . ?
O21 Zn1 N11 C11 158.62(11) . . . . ?
N12 Zn1 N11 C11 -123.61(11) . . . . ?
Zn2 Zn1 N11 C11 115.35(10) . . . . ?
O11 Zn1 N11 C12 -129.67(11) . . . . ?
O12 Zn1 N11 C12 -19.00(11) . . . . ?
O21 Zn1 N11 C12 38.48(19) . . . . ?
N12 Zn1 N11 C12 116.26(12) . . . . ?
Zn2 Zn1 N11 C12 -4.79(13) . . . . ?
O11 Zn1 N12 C15B 45.4(7) . . . . ?
O12 Zn1 N12 C15B -142.3(7) . . . . ?
O21 Zn1 N12 C15B -67.1(7) . . . . ?
N11 Zn1 N12 C15B 136.6(7) . . . . ?
Zn2 Zn1 N12 C15B -95.6(7) . . . . ?
O11 Zn1 N12 C16B 172.1(5) . . . . ?
O12 Zn1 N12 C16B -15.6(5) . . . . ?
O21 Zn1 N12 C16B 59.6(5) . . . . ?
N11 Zn1 N12 C16B -96.7(5) . . . . ?
Zn2 Zn1 N12 C16B 31.2(5) . . . . ?
O11 Zn1 N12 C14A -112.91(17) . . . . ?
O12 Zn1 N12 C14A 59.38(19) . . . . ?
O21 Zn1 N12 C14A 134.57(17) . . . . ?
N11 Zn1 N12 C14A -21.71(17) . . . . ?
Zn2 Zn1 N12 C14A 106.15(16) . . . . ?
O11 Zn1 N12 C15A 8.3(2) . . . . ?
O12 Zn1 N12 C15A -179.36(18) . . . . ?
O21 Zn1 N12 C15A -104.17(19) . . . . ?
N11 Zn1 N12 C15A 99.5(2) . . . . ?
Zn2 Zn1 N12 C15A -132.60(19) . . . . ?
O11 Zn1 N12 C16A 129.9(2) . . . . ?
O12 Zn1 N12 C16A -57.8(2) . . . . ?
O21 Zn1 N12 C16A 17.4(2) . . . . ?
N11 Zn1 N12 C16A -138.9(2) . . . . ?
Zn2 Zn1 N12 C16A -11.0(2) . . . . ?
O11 Zn1 N12 C14B -70.8(3) . . . . ?
O12 Zn1 N12 C14B 101.5(3) . . . . ?
O21 Zn1 N12 C14B 176.7(3) . . . . ?
N11 Zn1 N12 C14B 20.4(3) . . . . ?
Zn2 Zn1 N12 C14B 148.3(3) . . . . ?
O22 Zn2 N21 C53 104.88(11) . . . . ?
O21 Zn2 N21 C53 -137.14(11) . . . . ?
O12 Zn2 N21 C53 -88.23(19) . . . . ?
N22 Zn2 N21 C53 -12.36(11) . . . . ?
Zn1 Zn2 N21 C53 -128.34(9) . . . . ?
O22 Zn2 N21 C51 -15.48(11) . . . . ?
O21 Zn2 N21 C51 102.50(11) . . . . ?
O12 Zn2 N21 C51 151.41(15) . . . . ?
N22 Zn2 N21 C51 -132.72(11) . . . . ?
Zn1 Zn2 N21 C51 111.30(10) . . . . ?
O22 Zn2 N21 C52 -135.92(11) . . . . ?
O21 Zn2 N21 C52 -17.94(12) . . . . ?
O12 Zn2 N21 C52 31.0(2) . . . . ?
N22 Zn2 N21 C52 106.84(12) . . . . ?
Zn1 Zn2 N21 C52 -9.14(13) . . . . ?
O22 Zn2 N22 C56 133.70(14) . . . . ?
O21 Zn2 N22 C56 -51.24(16) . . . . ?
O12 Zn2 N22 C56 26.09(15) . . . . ?
N21 Zn2 N22 C56 -136.43(15) . . . . ?
Zn1 Zn2 N22 C56 -7.26(16) . . . . ?
O22 Zn2 N22 C54 -104.82(12) . . . . ?
O21 Zn2 N22 C54 70.24(13) . . . . ?
O12 Zn2 N22 C54 147.58(12) . . . . ?
N21 Zn2 N22 C54 -14.94(11) . . . . ?
Zn1 Zn2 N22 C54 114.23(11) . . . . ?
O22 Zn2 N22 C55 13.57(14) . . . . ?
O21 Zn2 N22 C55 -171.37(11) . . . . ?
O12 Zn2 N22 C55 -94.04(12) . . . . ?
N21 Zn2 N22 C55 103.44(12) . . . . ?
Zn1 Zn2 N22 C55 -127.39(11) . . . . ?
C13A N11 C11 C17 -62.8(2) . . . . ?
C12 N11 C11 C17 175.74(15) . . . . ?
Zn1 N11 C11 C17 55.89(16) . . . . ?
C13A N11 C12 C31 -178.50(15) . . . . ?
C11 N11 C12 C31 -56.0(2) . . . . ?
Zn1 N11 C12 C31 62.36(17) . . . . ?
N11 C11 C17 C22 115.07(19) . . . . ?
N11 C11 C17 C18 -65.0(2) . . . . ?
Zn1 O11 C18 C19 -127.31(16) . . . . ?
Zn1 O11 C18 C17 51.6(2) . . . . ?
C22 C17 C18 O11 -177.19(17) . . . . ?
C11 C17 C18 O11 2.9(3) . . . . ?
C22 C17 C18 C19 1.8(3) . . . . ?
C11 C17 C18 C19 -178.11(16) . . . . ?
O11 C18 C19 C20 176.48(18) . . . . ?
C17 C18 C19 C20 -2.5(3) . . . . ?
C18 C19 C20 C21 1.5(3) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C19 C20 C21 C23 -179.58(19) . . . . ?
C20 C21 C22 C17 -1.1(3) . . . . ?
C23 C21 C22 C17 178.88(18) . . . . ?
C18 C17 C22 C21 0.0(3) . . . . ?
C11 C17 C22 C21 179.85(17) . . . . ?
N11 C12 C31 C36 116.76(19) . . . . ?
N11 C12 C31 C32 -61.1(2) . . . . ?
Zn1 O12 C32 C33 -129.88(16) . . . . ?
Zn2 O12 C32 C33 27.6(3) . . . . ?
Zn1 O12 C32 C31 50.2(2) . . . . ?
Zn2 O12 C32 C31 -152.40(14) . . . . ?
C36 C31 C32 O12 -179.36(16) . . . . ?
C12 C31 C32 O12 -1.5(3) . . . . ?
C36 C31 C32 C33 0.7(3) . . . . ?
C12 C31 C32 C33 178.58(17) . . . . ?
O12 C32 C33 C34 178.03(17) . . . . ?
C31 C32 C33 C34 -2.0(3) . . . . ?
C32 C33 C34 C35 2.0(3) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C33 C34 C35 C37 -179.07(18) . . . . ?
C34 C35 C36 C31 -0.8(3) . . . . ?
C37 C35 C36 C31 177.73(17) . . . . ?
C32 C31 C36 C35 0.7(3) . . . . ?
C12 C31 C36 C35 -177.16(17) . . . . ?
C53 N21 C51 C57 -59.6(2) . . . . ?
C52 N21 C51 C57 178.77(15) . . . . ?
Zn2 N21 C51 C57 58.17(16) . . . . ?
C53 N21 C52 C71 177.36(15) . . . . ?
C51 N21 C52 C71 -60.0(2) . . . . ?
Zn2 N21 C52 C71 59.77(17) . . . . ?
C51 N21 C53 C54 156.38(15) . . . . ?
C52 N21 C53 C54 -81.86(19) . . . . ?
Zn2 N21 C53 C54 37.62(17) . . . . ?
C56 N22 C54 C53 165.08(16) . . . . ?
C55 N22 C54 C53 -75.75(19) . . . . ?
Zn2 N22 C54 C53 40.39(17) . . . . ?
N21 C53 C54 N22 -54.1(2) . . . . ?
N21 C51 C57 C62 117.84(19) . . . . ?
N21 C51 C57 C58 -62.4(2) . . . . ?
Zn2 O22 C58 C59 -133.41(15) . . . . ?
Zn2 O22 C58 C57 46.7(2) . . . . ?
C62 C57 C58 O22 -177.12(16) . . . . ?
C51 C57 C58 O22 3.2(3) . . . . ?
C62 C57 C58 C59 3.0(3) . . . . ?
C51 C57 C58 C59 -176.75(17) . . . . ?
O22 C58 C59 C60 177.98(17) . . . . ?
C57 C58 C59 C60 -2.1(3) . . . . ?
C58 C59 C60 C61 -0.4(3) . . . . ?
C59 C60 C61 C62 1.9(3) . . . . ?
C59 C60 C61 C63 -177.20(19) . . . . ?
C60 C61 C62 C57 -1.0(3) . . . . ?
C63 C61 C62 C57 178.13(18) . . . . ?
C58 C57 C62 C61 -1.5(3) . . . . ?
C51 C57 C62 C61 178.25(18) . . . . ?
N21 C52 C71 C76 122.13(18) . . . . ?
N21 C52 C71 C72 -59.0(2) . . . . ?
Zn2 O21 C72 C73 -134.66(15) . . . . ?
Zn1 O21 C72 C73 16.8(2) . . . . ?
Zn2 O21 C72 C71 48.0(2) . . . . ?
Zn1 O21 C72 C71 -160.60(13) . . . . ?
C76 C71 C72 O21 178.15(16) . . . . ?
C52 C71 C72 O21 -0.8(3) . . . . ?
C76 C71 C72 C73 0.7(3) . . . . ?
C52 C71 C72 C73 -178.16(17) . . . . ?
O21 C72 C73 C74 -176.44(16) . . . . ?
C71 C72 C73 C74 0.9(3) . . . . ?
C72 C73 C74 C75 -1.6(3) . . . . ?
C73 C74 C75 C76 0.6(3) . . . . ?
C73 C74 C75 C77 -178.01(17) . . . . ?
C74 C75 C76 C71 1.1(3) . . . . ?
C77 C75 C76 C71 179.71(17) . . . . ?
C72 C71 C76 C75 -1.8(3) . . . . ?
C52 C71 C76 C75 177.10(17) . . . . ?
C11 N11 C13A C14A 146.24(19) . . . . ?
C12 N11 C13A C14A -91.7(2) . . . . ?
Zn1 N11 C13A C14A 28.3(2) . . . . ?
C15B N12 C14A C13A -108.6(7) . . . . ?
C16B N12 C14A C13A 148.0(5) . . . . ?
C15A N12 C14A C13A -76.9(3) . . . . ?
C16A N12 C14A C13A 166.6(2) . . . . ?
C14B N12 C14A C13A -48.7(4) . . . . ?
Zn1 N12 C14A C13A 44.9(2) . . . . ?
N11 C13A C14A N12 -51.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.909
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.065


_database_code_depnum_ccdc_archive 'CCDC 874667'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_zj88a
#TrackingRef 'zj88a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H118 Al2 N4 O4'
_chemical_formula_sum            'C72 H118 Al2 N4 O4'
_chemical_formula_weight         1157.66

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14



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                   21.042(6)
_cell_length_b                   20.822(5)
_cell_length_c                   16.111(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.14(5)
_cell_angle_gamma                90.00
_cell_volume                     7057(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5319
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   
;
CrysAlis RED V1.171.33, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            82596
_diffrn_reflns_av_R_equivalents  0.1640
_diffrn_reflns_av_sigmaI/netI    0.1169
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         25.10
_reflns_number_total             12520
_reflns_number_gt                6287
_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       
;
CrysAlis CCD. Version 1.171.33 (Oxford Diffraction, 2009)
;
_computing_cell_refinement       
;
CrysAlis RED. Version 1.171.33 Oxford Diffraction, 2009)
;
_computing_data_reduction        
;
CrysAlis RED. Version 1.171.33 (Oxford Diffraction, 2009)
;
_computing_structure_solution    'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_molecular_graphics    
' DIAMOND. Version 3.1f. (Brandenburg, K. 2007)'
_computing_publication_material  
;
SHELXTL. Version 6.14 (Bruker, 2003)
Platon Version 1.081 (Spek, A. L. 2005)
enCIFer Version 1.2, (Allen <i>et al.</i>, 2004)
publCIF Version 1.0_c (Westrip, S. P. 2007)
;



_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^)+(0.0563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12520
_refine_ls_number_parameters     779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_restrained_S_all      0.896
_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
Al1 Al 0.21642(4) -0.07109(4) 0.70526(5) 0.0177(2) Uani 1 1 d . . .
Al2 Al 0.26140(4) 0.05385(4) 0.77942(5) 0.0186(2) Uani 1 1 d . . .
O11 O 0.22676(9) -0.03170(9) 0.80697(10) 0.0187(4) Uani 1 1 d . A .
C11 C 0.20956(13) -0.04965(13) 0.88616(16) 0.0185(6) Uani 1 1 d . . .
C12 C 0.15917(13) -0.09136(13) 0.89749(17) 0.0171(6) Uani 1 1 d . A .
C13 C 0.14108(13) -0.10703(13) 0.97783(17) 0.0199(7) Uani 1 1 d . . .
H13A H 0.1060 -0.1351 0.9848 0.024 Uiso 1 1 calc R A .
C14 C 0.17224(13) -0.08341(13) 1.04774(17) 0.0199(7) Uani 1 1 d . A .
C15 C 0.22403(13) -0.04323(14) 1.03432(17) 0.0227(7) Uani 1 1 d . . .
H15A H 0.2471 -0.0267 1.0809 0.027 Uiso 1 1 calc R A .
C16 C 0.24298(14) -0.02668(14) 0.95549(17) 0.0227(7) Uani 1 1 d . A .
H16A H 0.2788 0.0004 0.9486 0.027 Uiso 1 1 calc R . .
C17 C 0.15497(14) -0.10352(14) 1.13640(17) 0.0236(7) Uani 1 1 d . . .
C18 C 0.14429(15) -0.04510(15) 1.19322(18) 0.0318(8) Uani 1 1 d . A .
H18A H 0.1478 -0.0610 1.2510 0.038 Uiso 1 1 calc R . .
H18B H 0.1807 -0.0158 1.1852 0.038 Uiso 1 1 calc R . .
C19 C 0.08388(17) -0.00337(16) 1.1880(2) 0.0405(9) Uani 1 1 d . . .
C20 C 0.02776(17) -0.03547(18) 1.2328(3) 0.0567(11) Uani 1 1 d . A .
H20A H -0.0078 -0.0052 1.2355 0.085 Uiso 1 1 calc R . .
H20B H 0.0413 -0.0476 1.2891 0.085 Uiso 1 1 calc R . .
H20C H 0.0142 -0.0739 1.2020 0.085 Uiso 1 1 calc R . .
C21 C 0.09950(19) 0.05853(16) 1.2354(2) 0.0490(10) Uani 1 1 d . A .
H21A H 0.1338 0.0814 1.2076 0.073 Uiso 1 1 calc R . .
H21B H 0.1130 0.0479 1.2923 0.073 Uiso 1 1 calc R . .
H21C H 0.0616 0.0859 1.2366 0.073 Uiso 1 1 calc R . .
C22 C 0.0649(2) 0.01459(18) 1.1000(2) 0.0586(12) Uani 1 1 d . A .
H22A H 0.0998 0.0380 1.0743 0.088 Uiso 1 1 calc R . .
H22B H 0.0270 0.0419 1.1007 0.088 Uiso 1 1 calc R . .
H22C H 0.0556 -0.0245 1.0680 0.088 Uiso 1 1 calc R . .
C23 C 0.21335(15) -0.14012(15) 1.17363(19) 0.0340(8) Uani 1 1 d . A .
H23A H 0.2240 -0.1762 1.1374 0.051 Uiso 1 1 calc R . .
H23B H 0.2031 -0.1564 1.2289 0.051 Uiso 1 1 calc R . .
H23C H 0.2497 -0.1109 1.1781 0.051 Uiso 1 1 calc R . .
C24 C 0.09897(15) -0.15045(14) 1.13702(19) 0.0304(8) Uani 1 1 d . A .
H24A H 0.0619 -0.1306 1.1096 0.046 Uiso 1 1 calc R . .
H24B H 0.0888 -0.1611 1.1945 0.046 Uiso 1 1 calc R . .
H24C H 0.1104 -0.1897 1.1073 0.046 Uiso 1 1 calc R . .
C25 C 0.12461(13) -0.12006(13) 0.82382(16) 0.0176(6) Uani 1 1 d . . .
H25A H 0.0951 -0.1537 0.8429 0.021 Uiso 1 1 calc R A .
H25B H 0.0992 -0.0864 0.7953 0.021 Uiso 1 1 calc R . .
N11 N 0.17040(10) -0.14873(10) 0.76407(13) 0.0166(5) Uani 1 1 d . A .
C26 C 0.13500(13) -0.18507(13) 0.69716(17) 0.0204(7) Uani 1 1 d . . .
H26A H 0.1655 -0.1983 0.6545 0.024 Uiso 1 1 calc R A .
H26B H 0.1171 -0.2246 0.7216 0.024 Uiso 1 1 calc R . .
C27 C 0.08204(13) -0.14806(13) 0.65561(16) 0.0175(6) Uani 1 1 d . A .
C28 C 0.09086(13) -0.08390(13) 0.63259(16) 0.0176(6) Uani 1 1 d . . .
O12 O 0.14553(9) -0.05279(9) 0.64957(11) 0.0204(5) Uani 1 1 d . A .
C29 C 0.04067(13) -0.05235(14) 0.59248(17) 0.0209(7) Uani 1 1 d . A .
H29A H 0.0453 -0.0084 0.5777 0.025 Uiso 1 1 calc R . .
C30 C -0.01580(14) -0.08358(14) 0.57366(17) 0.0224(7) Uani 1 1 d . . .
H30A H -0.0490 -0.0604 0.5464 0.027 Uiso 1 1 calc R A .
C31 C -0.02551(13) -0.14789(14) 0.59345(17) 0.0196(7) Uani 1 1 d . A .
C32 C 0.02433(13) -0.17838(14) 0.63609(17) 0.0210(7) Uani 1 1 d . . .
H32A H 0.0188 -0.2218 0.6527 0.025 Uiso 1 1 calc R A .
C33 C -0.08586(13) -0.18513(14) 0.56866(18) 0.0239(7) Uani 1 1 d . . .
C34 C -0.11252(15) -0.21853(16) 0.6462(2) 0.0361(8) Uani 1 1 d . A .
H34A H -0.1214 -0.1862 0.6887 0.054 Uiso 1 1 calc R . .
H34B H -0.0812 -0.2493 0.6681 0.054 Uiso 1 1 calc R . .
H34C H -0.1519 -0.2412 0.6310 0.054 Uiso 1 1 calc R . .
C35 C -0.13964(14) -0.14102(15) 0.5371(2) 0.0334(8) Uani 1 1 d . A .
H35A H -0.1530 -0.1128 0.5821 0.050 Uiso 1 1 calc R . .
H35B H -0.1758 -0.1672 0.5180 0.050 Uiso 1 1 calc R . .
H35C H -0.1244 -0.1150 0.4908 0.050 Uiso 1 1 calc R . .
C36 C -0.07168(15) -0.23924(15) 0.50603(19) 0.0313(8) Uani 1 1 d . A .
H36A H -0.0457 -0.2714 0.5367 0.038 Uiso 1 1 calc R . .
H36B H -0.1129 -0.2601 0.4930 0.038 Uiso 1 1 calc R . .
C37 C -0.03898(15) -0.22889(16) 0.42213(19) 0.0327(8) Uani 1 1 d . . .
C38 C 0.03025(15) -0.20779(18) 0.4315(2) 0.0444(10) Uani 1 1 d . A .
H38A H 0.0502 -0.2084 0.3771 0.067 Uiso 1 1 calc R . .
H38B H 0.0529 -0.2372 0.4692 0.067 Uiso 1 1 calc R . .
H38C H 0.0320 -0.1642 0.4543 0.067 Uiso 1 1 calc R . .
C39 C -0.03914(18) -0.29468(18) 0.3790(2) 0.0522(11) Uani 1 1 d . A .
H39A H -0.0165 -0.2915 0.3266 0.078 Uiso 1 1 calc R . .
H39B H -0.0831 -0.3082 0.3677 0.078 Uiso 1 1 calc R . .
H39C H -0.0180 -0.3263 0.4152 0.078 Uiso 1 1 calc R . .
C40 C -0.07414(18) -0.18142(19) 0.3656(2) 0.0517(11) Uani 1 1 d . A .
H40A H -0.0566 -0.1835 0.3097 0.078 Uiso 1 1 calc R . .
H40B H -0.0690 -0.1379 0.3877 0.078 Uiso 1 1 calc R . .
H40C H -0.1194 -0.1925 0.3629 0.078 Uiso 1 1 calc R . .
C41 C 0.21684(13) -0.19298(13) 0.80665(17) 0.0213(7) Uani 1 1 d . . .
H41A H 0.2467 -0.1667 0.8406 0.026 Uiso 1 1 calc R A .
H41B H 0.2419 -0.2149 0.7637 0.026 Uiso 1 1 calc R . .
C42 C 0.18783(14) -0.24418(13) 0.86271(18) 0.0223(7) Uani 1 1 d . A .
H42A H 0.1716 -0.2234 0.9134 0.027 Uiso 1 1 calc R . .
H42B H 0.1514 -0.2646 0.8332 0.027 Uiso 1 1 calc R . .
N12 N 0.23398(12) -0.29330(11) 0.88638(15) 0.0256(6) Uani 1 1 d . . .
C43 C 0.20227(16) -0.34559(14) 0.9297(2) 0.0342(8) Uani 1 1 d . A .
H43A H 0.2334 -0.3790 0.9442 0.051 Uiso 1 1 calc R . .
H43B H 0.1689 -0.3638 0.8935 0.051 Uiso 1 1 calc R . .
H43C H 0.1832 -0.3290 0.9804 0.051 Uiso 1 1 calc R . .
C44 C 0.28370(17) -0.26763(18) 0.9398(2) 0.0538(11) Uani 1 1 d . A .
H44A H 0.3077 -0.2352 0.9095 0.081 Uiso 1 1 calc R . .
H44B H 0.3123 -0.3024 0.9574 0.081 Uiso 1 1 calc R . .
H44C H 0.2648 -0.2479 0.9887 0.081 Uiso 1 1 calc R . .
O21 O 0.25102(8) 0.01535(8) 0.67770(10) 0.0171(4) Uani 1 1 d . A .
C51 C 0.27066(13) 0.03190(13) 0.59880(16) 0.0168(6) Uani 1 1 d . . .
C52 C 0.32347(13) 0.07199(13) 0.58961(16) 0.0164(6) Uani 1 1 d . A .
C53 C 0.34485(13) 0.08377(13) 0.50998(16) 0.0191(7) Uani 1 1 d . . .
H53A H 0.3809 0.1106 0.5038 0.023 Uiso 1 1 calc R A .
C54 C 0.31595(13) 0.05811(13) 0.43872(17) 0.0198(7) Uani 1 1 d . A .
C55 C 0.34510(15) 0.06830(14) 0.35335(18) 0.0268(7) Uani 1 1 d . . .
C56 C 0.40968(15) 0.03217(17) 0.3470(2) 0.0383(9) Uani 1 1 d . A .
H56A H 0.4237 0.0379 0.2892 0.046 Uiso 1 1 calc R . .
H56B H 0.4404 0.0559 0.3827 0.046 Uiso 1 1 calc R . .
C57 C 0.41871(15) -0.03984(17) 0.3677(2) 0.0360(9) Uani 1 1 d . . .
C58 C 0.41589(16) -0.05456(17) 0.4605(2) 0.0441(9) Uani 1 1 d . A .
H58A H 0.4297 -0.0989 0.4706 0.066 Uiso 1 1 calc R . .
H58B H 0.3722 -0.0492 0.4793 0.066 Uiso 1 1 calc R . .
H58C H 0.4440 -0.0250 0.4912 0.066 Uiso 1 1 calc R . .
C59 C 0.37075(18) -0.08377(18) 0.3216(2) 0.0549(11) Uani 1 1 d . A .
H59A H 0.3847 -0.1285 0.3265 0.082 Uiso 1 1 calc R . .
H59B H 0.3683 -0.0716 0.2629 0.082 Uiso 1 1 calc R . .
H59C H 0.3288 -0.0791 0.3461 0.082 Uiso 1 1 calc R . .
C60 C 0.48572(17) -0.0573(2) 0.3384(2) 0.0608(12) Uani 1 1 d . A .
H60A H 0.4946 -0.1025 0.3513 0.091 Uiso 1 1 calc R . .
H60B H 0.5172 -0.0300 0.3670 0.091 Uiso 1 1 calc R . .
H60C H 0.4881 -0.0506 0.2784 0.091 Uiso 1 1 calc R . .
C61 C 0.29907(15) 0.04947(16) 0.28144(18) 0.0339(8) Uani 1 1 d . A .
H61A H 0.2610 0.0766 0.2831 0.051 Uiso 1 1 calc R . .
H61B H 0.2868 0.0043 0.2873 0.051 Uiso 1 1 calc R . .
H61C H 0.3202 0.0556 0.2283 0.051 Uiso 1 1 calc R . .
C62 C 0.36002(19) 0.14036(16) 0.3411(2) 0.0451(10) Uani 1 1 d . A .
H62A H 0.3211 0.1655 0.3475 0.068 Uiso 1 1 calc R . .
H62B H 0.3766 0.1471 0.2853 0.068 Uiso 1 1 calc R . .
H62C H 0.3918 0.1541 0.3826 0.068 Uiso 1 1 calc R . .
C63 C 0.26123(13) 0.02190(13) 0.45023(17) 0.0205(7) Uani 1 1 d . . .
H63A H 0.2387 0.0057 0.4030 0.025 Uiso 1 1 calc R A .
C64 C 0.23889(13) 0.00895(13) 0.52843(16) 0.0194(7) Uani 1 1 d . A .
H64A H 0.2014 -0.0159 0.5342 0.023 Uiso 1 1 calc R . .
C65 C 0.35581(12) 0.10184(13) 0.66362(16) 0.0171(6) Uani 1 1 d . . .
H65A H 0.3857 0.1352 0.6448 0.020 Uiso 1 1 calc R A .
H65B H 0.3807 0.0686 0.6938 0.020 Uiso 1 1 calc R . .
N21 N 0.30926(10) 0.13149(10) 0.72140(13) 0.0165(5) Uani 1 1 d . A .
C66 C 0.34329(13) 0.16815(13) 0.78836(17) 0.0199(7) Uani 1 1 d . . .
H66A H 0.3119 0.1823 0.8295 0.024 Uiso 1 1 calc R A .
H66B H 0.3621 0.2071 0.7637 0.024 Uiso 1 1 calc R . .
C67 C 0.39520(13) 0.13101(14) 0.83301(17) 0.0199(7) Uani 1 1 d . A .
C68 C 0.45141(13) 0.16140(14) 0.85797(17) 0.0222(7) Uani 1 1 d . . .
H68A H 0.4570 0.2052 0.8435 0.027 Uiso 1 1 calc R A .
C69 C 0.50009(14) 0.13078(14) 0.90321(17) 0.0231(7) Uani 1 1 d . A .
C70 C 0.49149(14) 0.06561(14) 0.91853(17) 0.0245(7) Uani 1 1 d . . .
H70A H 0.5242 0.0423 0.9466 0.029 Uiso 1 1 calc R A .
C71 C 0.43618(14) 0.03385(14) 0.89375(17) 0.0245(7) Uani 1 1 d . A .
H71A H 0.4321 -0.0108 0.9046 0.029 Uiso 1 1 calc R . .
C72 C 0.38637(14) 0.06626(14) 0.85316(16) 0.0209(7) Uani 1 1 d . . .
O22 O 0.33313(9) 0.03431(9) 0.83255(11) 0.0243(5) Uani 1 1 d . A .
C73 C 0.55818(14) 0.16677(15) 0.93870(19) 0.0285(8) Uani 1 1 d . . .
C74 C 0.55517(14) 0.17258(16) 1.03479(19) 0.0313(8) Uani 1 1 d . A .
H74A H 0.5655 0.1295 1.0571 0.038 Uiso 1 1 calc R . .
H74B H 0.5908 0.2010 1.0519 0.038 Uiso 1 1 calc R . .
C75 C 0.49651(15) 0.19618(16) 1.08272(19) 0.0337(8) Uani 1 1 d . . .
C76 C 0.44324(15) 0.14623(16) 1.0843(2) 0.0373(9) Uani 1 1 d . A .
H76A H 0.4111 0.1596 1.1239 0.056 Uiso 1 1 calc R . .
H76B H 0.4609 0.1046 1.1013 0.056 Uiso 1 1 calc R . .
H76C H 0.4237 0.1425 1.0288 0.056 Uiso 1 1 calc R . .
C77 C 0.46889(17) 0.25849(17) 1.0471(3) 0.0568(12) Uani 1 1 d . A .
H77A H 0.4348 0.2738 1.0826 0.085 Uiso 1 1 calc R . .
H77B H 0.4518 0.2506 0.9910 0.085 Uiso 1 1 calc R . .
H77C H 0.5024 0.2911 1.0448 0.085 Uiso 1 1 calc R . .
C78 C 0.51910(19) 0.2086(2) 1.1718(2) 0.0733(14) Uani 1 1 d . A .
H78A H 0.4831 0.2226 1.2049 0.110 Uiso 1 1 calc R . .
H78B H 0.5518 0.2421 1.1723 0.110 Uiso 1 1 calc R . .
H78C H 0.5369 0.1689 1.1954 0.110 Uiso 1 1 calc R . .
C79 C 0.56771(18) 0.23141(18) 0.8968(2) 0.0545(11) Uani 1 1 d . A .
H79A H 0.5722 0.2251 0.8370 0.082 Uiso 1 1 calc R . .
H79B H 0.6062 0.2519 0.9197 0.082 Uiso 1 1 calc R . .
H79C H 0.5309 0.2590 0.9069 0.082 Uiso 1 1 calc R . .
C80 C 0.61891(15) 0.12724(19) 0.9235(2) 0.0464(10) Uani 1 1 d . A .
H80A H 0.6246 0.1220 0.8637 0.070 Uiso 1 1 calc R . .
H80B H 0.6149 0.0849 0.9494 0.070 Uiso 1 1 calc R . .
H80C H 0.6558 0.1497 0.9478 0.070 Uiso 1 1 calc R . .
C81 C 0.26390(13) 0.17554(13) 0.67619(17) 0.0196(7) Uani 1 1 d . . .
H81A H 0.2395 0.1997 0.7178 0.023 Uiso 1 1 calc R A .
H81B H 0.2332 0.1490 0.6439 0.023 Uiso 1 1 calc R . .
C82 C 0.29420(14) 0.22358(14) 0.61736(18) 0.0232(7) Uani 1 1 d . A .
H82A H 0.3260 0.2498 0.6482 0.028 Uiso 1 1 calc R . .
H82B H 0.3163 0.2003 0.5728 0.028 Uiso 1 1 calc R . .
N22 N 0.24543(11) 0.26534(11) 0.58088(14) 0.0246(6) Uani 1 1 d . . .
C83 C 0.26534(17) 0.29051(16) 0.5011(2) 0.0423(9) Uani 1 1 d . A .
H83A H 0.2310 0.3163 0.4764 0.063 Uiso 1 1 calc R . .
H83B H 0.2753 0.2548 0.4640 0.063 Uiso 1 1 calc R . .
H83C H 0.3032 0.3174 0.5093 0.063 Uiso 1 1 calc R . .
C84 C 0.23063(17) 0.31804(16) 0.6354(2) 0.0477(10) Uani 1 1 d . A .
H84A H 0.2153 0.3011 0.6881 0.072 Uiso 1 1 calc R . .
H84B H 0.1976 0.3449 0.6094 0.072 Uiso 1 1 calc R . .
H84C H 0.2689 0.3438 0.6458 0.072 Uiso 1 1 calc R . .
C1 C 0.1959(7) 0.1014(6) 0.8345(7) 0.026(2) Uani 0.725(11) 1 d P A 1
H1A H 0.2031 0.0970 0.8951 0.031 Uiso 0.725(11) 1 calc PR A 1
H1B H 0.2011 0.1474 0.8206 0.031 Uiso 0.725(11) 1 calc PR A 1
C2 C 0.1269(2) 0.0822(2) 0.8142(5) 0.041(2) Uani 0.725(11) 1 d P A 1
H2A H 0.1201 0.0374 0.8304 0.049 Uiso 0.725(11) 1 calc PR A 1
H2B H 0.1186 0.0870 0.7544 0.049 Uiso 0.725(11) 1 calc PR A 1
H2C H 0.0980 0.1101 0.8447 0.049 Uiso 0.725(11) 1 calc PR A 1
C1A C 0.186(2) 0.1104(19) 0.819(2) 0.026(2) Uani 0.275(11) 1 d P A 2
H1C H 0.2050 0.1503 0.8421 0.031 Uiso 0.275(11) 1 calc PR A 2
H1D H 0.1614 0.1229 0.7689 0.031 Uiso 0.275(11) 1 calc PR A 2
C2A C 0.1391(5) 0.0884(6) 0.8805(12) 0.029(5) Uani 0.275(11) 1 d P A 2
H2D H 0.1213 0.0470 0.8628 0.035 Uiso 0.275(11) 1 calc PR A 2
H2E H 0.1048 0.1200 0.8843 0.035 Uiso 0.275(11) 1 calc PR A 2
H2F H 0.1601 0.0835 0.9350 0.035 Uiso 0.275(11) 1 calc PR A 2
C3 C 0.28697(14) -0.11905(14) 0.65487(18) 0.0255(7) Uani 1 1 d . . .
H3A H 0.2768 -0.1655 0.6563 0.031 Uiso 1 1 calc R . .
H3B H 0.2898 -0.1063 0.5959 0.031 Uiso 1 1 calc R . .
C4 C 0.35230(15) -0.10858(18) 0.6974(2) 0.0497(10) Uani 1 1 d . . .
H4A H 0.3850 -0.1309 0.6659 0.075 Uiso 1 1 calc R . .
H4B H 0.3516 -0.1257 0.7540 0.075 Uiso 1 1 calc R . .
H4C H 0.3619 -0.0625 0.6993 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
Al1 0.0202(5) 0.0157(5) 0.0171(5) 0.0000(4) 0.0002(4) -0.0003(4)
Al2 0.0205(5) 0.0191(5) 0.0162(5) -0.0012(4) 0.0001(4) -0.0042(4)
O11 0.0229(11) 0.0203(11) 0.0129(10) 0.0014(8) 0.0005(9) -0.0046(9)
C11 0.0220(16) 0.0184(16) 0.0151(16) 0.0008(12) -0.0007(13) 0.0005(13)
C12 0.0167(16) 0.0144(15) 0.0202(16) -0.0010(12) 0.0000(13) 0.0033(13)
C13 0.0178(16) 0.0165(16) 0.0256(17) 0.0011(13) 0.0031(14) 0.0003(13)
C14 0.0224(17) 0.0183(16) 0.0192(16) 0.0015(13) 0.0004(13) 0.0027(13)
C15 0.0247(17) 0.0237(17) 0.0195(16) 0.0003(13) -0.0034(14) -0.0041(14)
C16 0.0249(17) 0.0218(17) 0.0213(17) -0.0009(13) 0.0007(14) -0.0051(14)
C17 0.0289(18) 0.0255(17) 0.0165(16) 0.0013(13) -0.0002(14) -0.0005(14)
C18 0.039(2) 0.033(2) 0.0235(17) -0.0023(14) 0.0064(15) -0.0085(16)
C19 0.044(2) 0.035(2) 0.043(2) -0.0104(17) 0.0022(19) 0.0040(18)
C20 0.044(2) 0.051(3) 0.075(3) -0.020(2) 0.016(2) 0.001(2)
C21 0.070(3) 0.033(2) 0.044(2) -0.0062(17) 0.013(2) 0.000(2)
C22 0.073(3) 0.050(3) 0.052(3) -0.008(2) -0.007(2) 0.031(2)
C23 0.038(2) 0.036(2) 0.0280(18) 0.0065(15) -0.0017(16) 0.0005(17)
C24 0.039(2) 0.0233(18) 0.0288(18) 0.0038(14) 0.0049(16) -0.0044(15)
C25 0.0182(16) 0.0145(15) 0.0199(16) 0.0026(12) 0.0001(13) -0.0046(12)
N11 0.0146(12) 0.0143(13) 0.0207(13) -0.0025(10) -0.0012(11) 0.0026(10)
C26 0.0255(17) 0.0178(16) 0.0178(16) -0.0030(12) -0.0020(13) -0.0012(13)
C27 0.0210(16) 0.0201(16) 0.0115(15) 0.0001(12) -0.0011(13) 0.0026(13)
C28 0.0165(16) 0.0190(16) 0.0174(15) -0.0031(12) 0.0021(13) -0.0017(13)
O12 0.0199(11) 0.0183(11) 0.0230(11) 0.0050(9) -0.0018(9) -0.0017(9)
C29 0.0256(17) 0.0159(16) 0.0214(16) 0.0045(13) 0.0033(14) -0.0003(14)
C30 0.0201(17) 0.0237(17) 0.0233(17) 0.0019(13) -0.0018(14) 0.0029(14)
C31 0.0182(16) 0.0229(17) 0.0177(16) 0.0001(13) -0.0009(13) 0.0014(13)
C32 0.0254(17) 0.0166(16) 0.0209(16) -0.0005(12) -0.0005(14) -0.0042(14)
C33 0.0185(16) 0.0282(18) 0.0248(17) 0.0020(14) -0.0044(14) -0.0040(14)
C34 0.0312(19) 0.036(2) 0.041(2) 0.0016(16) -0.0005(17) -0.0093(16)
C35 0.0196(17) 0.035(2) 0.046(2) -0.0110(16) -0.0029(16) -0.0045(15)
C36 0.0251(18) 0.0288(19) 0.040(2) -0.0062(15) -0.0072(16) -0.0034(15)
C37 0.0242(18) 0.045(2) 0.0286(19) -0.0065(16) -0.0081(15) 0.0034(16)
C38 0.031(2) 0.066(3) 0.037(2) -0.0144(18) 0.0089(17) -0.0041(19)
C39 0.044(2) 0.060(3) 0.052(2) -0.029(2) 0.000(2) 0.004(2)
C40 0.051(2) 0.071(3) 0.034(2) -0.0013(19) 0.0063(19) 0.015(2)
C41 0.0204(17) 0.0210(17) 0.0224(17) 0.0003(13) -0.0023(14) 0.0019(13)
C42 0.0248(17) 0.0173(16) 0.0244(17) 0.0028(13) -0.0056(14) 0.0014(13)
N12 0.0256(14) 0.0190(14) 0.0319(15) 0.0099(11) -0.0045(12) 0.0001(12)
C43 0.043(2) 0.0246(19) 0.0350(19) 0.0043(15) -0.0056(17) -0.0019(16)
C44 0.045(2) 0.041(2) 0.074(3) 0.023(2) -0.029(2) -0.0129(19)
O21 0.0211(11) 0.0163(10) 0.0142(10) 0.0006(8) 0.0031(9) -0.0031(9)
C51 0.0177(16) 0.0176(15) 0.0154(16) 0.0010(12) 0.0052(13) 0.0032(13)
C52 0.0160(15) 0.0141(15) 0.0192(16) 0.0004(12) -0.0020(13) 0.0040(12)
C53 0.0172(16) 0.0197(16) 0.0207(16) 0.0007(13) 0.0040(13) 0.0005(13)
C54 0.0206(16) 0.0191(16) 0.0200(16) 0.0018(13) 0.0039(13) 0.0034(13)
C55 0.0332(18) 0.0267(18) 0.0207(17) 0.0033(13) 0.0055(15) -0.0028(15)
C56 0.0296(19) 0.062(3) 0.0238(18) -0.0013(17) 0.0043(15) -0.0017(18)
C57 0.0260(18) 0.049(2) 0.033(2) -0.0087(16) -0.0002(16) 0.0116(17)
C58 0.037(2) 0.052(2) 0.043(2) -0.0045(18) 0.0000(18) 0.0157(18)
C59 0.058(3) 0.051(3) 0.056(3) -0.017(2) -0.007(2) 0.013(2)
C60 0.043(2) 0.086(3) 0.054(3) -0.005(2) 0.014(2) 0.026(2)
C61 0.037(2) 0.045(2) 0.0188(17) -0.0003(15) -0.0008(15) 0.0035(17)
C62 0.070(3) 0.040(2) 0.0257(19) 0.0059(16) 0.0121(19) -0.010(2)
C63 0.0249(17) 0.0195(16) 0.0171(16) 0.0016(12) -0.0026(13) 0.0032(14)
C64 0.0195(16) 0.0174(16) 0.0213(17) -0.0037(12) -0.0003(13) 0.0020(13)
C65 0.0130(15) 0.0196(16) 0.0187(15) 0.0037(12) 0.0003(13) 0.0001(12)
N21 0.0147(12) 0.0166(13) 0.0183(13) -0.0021(10) 0.0017(10) 0.0005(10)
C66 0.0193(16) 0.0178(16) 0.0224(16) -0.0003(13) -0.0023(13) -0.0021(13)
C67 0.0190(16) 0.0243(17) 0.0164(15) -0.0013(13) 0.0005(13) 0.0007(14)
C68 0.0257(18) 0.0211(17) 0.0198(16) 0.0004(13) 0.0025(14) -0.0040(14)
C69 0.0218(17) 0.0282(18) 0.0192(16) 0.0016(13) 0.0001(14) -0.0016(14)
C70 0.0207(17) 0.0311(19) 0.0214(17) 0.0000(14) -0.0052(14) 0.0027(15)
C71 0.0323(19) 0.0219(17) 0.0191(16) 0.0034(13) -0.0060(14) 0.0006(15)
C72 0.0225(17) 0.0272(18) 0.0130(15) -0.0017(13) -0.0022(13) -0.0048(14)
O22 0.0225(11) 0.0244(12) 0.0257(11) 0.0050(9) -0.0050(9) -0.0077(10)
C73 0.0191(17) 0.041(2) 0.0254(17) 0.0003(15) -0.0045(14) -0.0074(15)
C74 0.0234(17) 0.0341(19) 0.0360(19) -0.0072(15) -0.0052(15) 0.0012(15)
C75 0.0302(19) 0.040(2) 0.0308(19) -0.0102(16) 0.0001(16) 0.0047(16)
C76 0.033(2) 0.044(2) 0.034(2) -0.0059(16) 0.0065(16) 0.0044(17)
C77 0.038(2) 0.035(2) 0.098(3) -0.012(2) 0.012(2) 0.0016(18)
C78 0.050(3) 0.121(4) 0.049(3) -0.044(3) 0.004(2) -0.006(3)
C79 0.051(2) 0.062(3) 0.050(2) 0.021(2) -0.021(2) -0.037(2)
C80 0.0208(18) 0.071(3) 0.047(2) -0.020(2) 0.0027(17) -0.0056(19)
C81 0.0149(15) 0.0226(16) 0.0211(16) 0.0012(13) -0.0003(13) 0.0014(13)
C82 0.0192(16) 0.0249(17) 0.0255(17) 0.0023(14) -0.0006(14) -0.0007(14)
N22 0.0252(14) 0.0230(14) 0.0254(14) 0.0027(11) -0.0041(12) 0.0038(12)
C83 0.045(2) 0.038(2) 0.043(2) 0.0137(17) -0.0093(19) -0.0015(18)
C84 0.051(2) 0.035(2) 0.058(3) 0.0024(18) 0.003(2) 0.0145(19)
C1 0.024(5) 0.024(5) 0.030(5) -0.002(3) 0.006(4) -0.006(3)
C2 0.023(3) 0.028(3) 0.071(5) -0.005(3) -0.003(3) 0.001(2)
C1A 0.024(5) 0.024(5) 0.030(5) -0.002(3) 0.006(4) -0.006(3)
C2A 0.010(6) 0.022(7) 0.057(12) 0.001(6) 0.006(6) -0.001(5)
C3 0.0293(18) 0.0222(17) 0.0253(17) 0.0025(13) 0.0054(15) -0.0027(14)
C4 0.027(2) 0.055(3) 0.066(3) -0.019(2) -0.0001(19) 0.0137(19)

_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
Al1 O12 1.767(2) . ?
Al1 O11 1.8414(19) . ?
Al1 C3 1.977(3) . ?
Al1 O21 1.995(2) . ?
Al1 N11 2.118(2) . ?
Al2 O22 1.768(2) . ?
Al2 O21 1.8336(19) . ?
Al2 C1 1.927(14) . ?
Al2 O11 1.979(2) . ?
Al2 C1A 2.09(4) . ?
Al2 N21 2.130(2) . ?
O11 C11 1.385(3) . ?
C11 C12 1.385(4) . ?
C11 C16 1.393(4) . ?
C12 C13 1.395(4) . ?
C12 C25 1.504(4) . ?
C13 C14 1.382(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.394(4) . ?
C14 C17 1.539(4) . ?
C15 C16 1.382(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C24 1.531(4) . ?
C17 C18 1.542(4) . ?
C17 C23 1.556(4) . ?
C18 C19 1.541(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C22 1.512(5) . ?
C19 C21 1.531(4) . ?
C19 C20 1.548(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N11 1.499(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
N11 C41 1.499(3) . ?
N11 C26 1.503(3) . ?
C26 C27 1.501(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.399(4) . ?
C27 C28 1.400(4) . ?
C28 O12 1.344(3) . ?
C28 C29 1.392(4) . ?
C29 C30 1.383(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.392(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.395(4) . ?
C31 C33 1.534(4) . ?
C32 H32A 0.9500 . ?
C33 C35 1.536(4) . ?
C33 C34 1.545(4) . ?
C33 C36 1.545(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.544(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C40 1.526(5) . ?
C37 C38 1.526(4) . ?
C37 C39 1.536(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.532(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N12 1.456(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
N12 C44 1.444(4) . ?
N12 C43 1.461(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O21 C51 1.388(3) . ?
C51 C64 1.390(4) . ?
C51 C52 1.400(4) . ?
C52 C53 1.390(4) . ?
C52 C65 1.496(4) . ?
C53 C54 1.395(4) . ?
C53 H53A 0.9500 . ?
C54 C63 1.392(4) . ?
C54 C55 1.532(4) . ?
C55 C61 1.546(4) . ?
C55 C62 1.547(4) . ?
C55 C56 1.558(4) . ?
C56 C57 1.547(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.529(4) . ?
C57 C60 1.539(4) . ?
C57 C59 1.542(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.380(4) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 N21 1.498(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
N21 C66 1.493(3) . ?
N21 C81 1.502(3) . ?
C66 C67 1.509(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.394(4) . ?
C67 C72 1.400(4) . ?
C68 C69 1.399(4) . ?
C68 H68A 0.9500 . ?
C69 C70 1.392(4) . ?
C69 C73 1.535(4) . ?
C70 C71 1.390(4) . ?
C70 H70A 0.9500 . ?
C71 C72 1.398(4) . ?
C71 H71A 0.9500 . ?
C72 O22 1.339(3) . ?
C73 C79 1.521(4) . ?
C73 C80 1.543(4) . ?
C73 C74 1.555(4) . ?
C74 C75 1.549(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C78 1.525(5) . ?
C75 C77 1.529(5) . ?
C75 C76 1.530(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.526(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 N22 1.459(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
N22 C84 1.444(4) . ?
N22 C83 1.457(4) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C1 C2 1.535(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1A C2A 1.48(4) . ?
C1A H1C 0.9900 . ?
C1A H1D 0.9900 . ?
C2A H2D 0.9800 . ?
C2A H2E 0.9800 . ?
C2A H2F 0.9800 . ?
C3 C4 1.539(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 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
O12 Al1 O11 116.07(10) . . ?
O12 Al1 C3 122.26(11) . . ?
O11 Al1 C3 120.93(12) . . ?
O12 Al1 O21 90.03(9) . . ?
O11 Al1 O21 76.06(8) . . ?
C3 Al1 O21 94.82(11) . . ?
O12 Al1 N11 90.16(9) . . ?
O11 Al1 N11 89.36(9) . . ?
C3 Al1 N11 98.74(11) . . ?
O21 Al1 N11 163.82(9) . . ?
O22 Al2 O21 114.68(10) . . ?
O22 Al2 C1 120.4(4) . . ?
O21 Al2 C1 124.2(4) . . ?
O22 Al2 O11 89.94(9) . . ?
O21 Al2 O11 76.64(8) . . ?
C1 Al2 O11 95.1(4) . . ?
O22 Al2 C1A 128.9(11) . . ?
O21 Al2 C1A 116.4(11) . . ?
C1 Al2 C1A 9.5(13) . . ?
O11 Al2 C1A 98.8(12) . . ?
O22 Al2 N21 88.89(9) . . ?
O21 Al2 N21 89.35(9) . . ?
C1 Al2 N21 99.2(4) . . ?
O11 Al2 N21 163.96(9) . . ?
C1A Al2 N21 94.4(11) . . ?
C11 O11 Al1 132.17(17) . . ?
C11 O11 Al2 123.64(16) . . ?
Al1 O11 Al2 103.82(9) . . ?
O11 C11 C12 120.4(2) . . ?
O11 C11 C16 120.6(2) . . ?
C12 C11 C16 119.0(2) . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 C25 120.3(2) . . ?
C13 C12 C25 120.2(2) . . ?
C14 C13 C12 122.6(3) . . ?
C14 C13 H13A 118.7 . . ?
C12 C13 H13A 118.7 . . ?
C13 C14 C15 116.5(3) . . ?
C13 C14 C17 122.9(3) . . ?
C15 C14 C17 120.5(3) . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 H15A 118.9 . . ?
C14 C15 H15A 118.9 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
C24 C17 C14 112.1(2) . . ?
C24 C17 C18 112.2(2) . . ?
C14 C17 C18 112.1(2) . . ?
C24 C17 C23 106.7(2) . . ?
C14 C17 C23 107.0(2) . . ?
C18 C17 C23 106.3(2) . . ?
C19 C18 C17 122.8(3) . . ?
C19 C18 H18A 106.6 . . ?
C17 C18 H18A 106.6 . . ?
C19 C18 H18B 106.6 . . ?
C17 C18 H18B 106.6 . . ?
H18A C18 H18B 106.6 . . ?
C22 C19 C21 108.1(3) . . ?
C22 C19 C18 113.2(3) . . ?
C21 C19 C18 106.2(3) . . ?
C22 C19 C20 110.7(3) . . ?
C21 C19 C20 106.8(3) . . ?
C18 C19 C20 111.5(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N11 C25 C12 111.0(2) . . ?
N11 C25 H25A 109.4 . . ?
C12 C25 H25A 109.4 . . ?
N11 C25 H25B 109.4 . . ?
C12 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C41 N11 C25 111.9(2) . . ?
C41 N11 C26 109.2(2) . . ?
C25 N11 C26 110.2(2) . . ?
C41 N11 Al1 111.97(16) . . ?
C25 N11 Al1 106.78(16) . . ?
C26 N11 Al1 106.74(16) . . ?
C27 C26 N11 114.5(2) . . ?
C27 C26 H26A 108.6 . . ?
N11 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
N11 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C32 C27 C28 119.4(3) . . ?
C32 C27 C26 120.1(2) . . ?
C28 C27 C26 120.5(3) . . ?
O12 C28 C29 120.4(2) . . ?
O12 C28 C27 121.6(3) . . ?
C29 C28 C27 118.0(3) . . ?
C28 O12 Al1 135.25(18) . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C29 C30 C31 122.1(3) . . ?
C29 C30 H30A 119.0 . . ?
C31 C30 H30A 119.0 . . ?
C30 C31 C32 116.0(3) . . ?
C30 C31 C33 123.4(3) . . ?
C32 C31 C33 120.6(3) . . ?
C31 C32 C27 123.1(3) . . ?
C31 C32 H32A 118.5 . . ?
C27 C32 H32A 118.5 . . ?
C31 C33 C35 112.6(2) . . ?
C31 C33 C34 109.2(2) . . ?
C35 C33 C34 105.1(2) . . ?
C31 C33 C36 111.7(2) . . ?
C35 C33 C36 111.7(2) . . ?
C34 C33 C36 106.1(2) . . ?
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 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C33 124.4(3) . . ?
C37 C36 H36A 106.2 . . ?
C33 C36 H36A 106.2 . . ?
C37 C36 H36B 106.2 . . ?
C33 C36 H36B 106.2 . . ?
H36A C36 H36B 106.4 . . ?
C40 C37 C38 108.9(3) . . ?
C40 C37 C39 108.1(3) . . ?
C38 C37 C39 107.2(3) . . ?
C40 C37 C36 113.2(3) . . ?
C38 C37 C36 113.2(3) . . ?
C39 C37 C36 105.9(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N11 C41 C42 115.7(2) . . ?
N11 C41 H41A 108.4 . . ?
C42 C41 H41A 108.4 . . ?
N11 C41 H41B 108.4 . . ?
C42 C41 H41B 108.4 . . ?
H41A C41 H41B 107.4 . . ?
N12 C42 C41 111.8(2) . . ?
N12 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
N12 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C44 N12 C42 111.6(2) . . ?
C44 N12 C43 108.9(2) . . ?
C42 N12 C43 109.9(2) . . ?
N12 C43 H43A 109.5 . . ?
N12 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N12 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N12 C44 H44A 109.5 . . ?
N12 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N12 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C51 O21 Al2 132.66(16) . . ?
C51 O21 Al1 123.00(16) . . ?
Al2 O21 Al1 103.48(9) . . ?
O21 C51 C64 121.0(2) . . ?
O21 C51 C52 119.8(2) . . ?
C64 C51 C52 119.3(2) . . ?
C53 C52 C51 118.4(2) . . ?
C53 C52 C65 120.8(2) . . ?
C51 C52 C65 120.8(2) . . ?
C52 C53 C54 123.3(3) . . ?
C52 C53 H53A 118.4 . . ?
C54 C53 H53A 118.4 . . ?
C63 C54 C53 116.5(3) . . ?
C63 C54 C55 122.8(3) . . ?
C53 C54 C55 120.7(2) . . ?
C54 C55 C61 112.4(2) . . ?
C54 C55 C62 109.6(2) . . ?
C61 C55 C62 106.0(3) . . ?
C54 C55 C56 111.0(2) . . ?
C61 C55 C56 111.2(3) . . ?
C62 C55 C56 106.3(3) . . ?
C57 C56 C55 123.9(3) . . ?
C57 C56 H56A 106.4 . . ?
C55 C56 H56A 106.4 . . ?
C57 C56 H56B 106.4 . . ?
C55 C56 H56B 106.4 . . ?
H56A C56 H56B 106.4 . . ?
C58 C57 C60 107.8(3) . . ?
C58 C57 C59 108.3(3) . . ?
C60 C57 C59 107.9(3) . . ?
C58 C57 C56 113.5(3) . . ?
C60 C57 C56 105.8(3) . . ?
C59 C57 C56 113.2(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C62 H62A 109.5 . . ?
C55 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C55 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C54 121.7(3) . . ?
C64 C63 H63A 119.2 . . ?
C54 C63 H63A 119.2 . . ?
C63 C64 C51 120.7(3) . . ?
C63 C64 H64A 119.6 . . ?
C51 C64 H64A 119.6 . . ?
C52 C65 N21 111.9(2) . . ?
C52 C65 H65A 109.2 . . ?
N21 C65 H65A 109.2 . . ?
C52 C65 H65B 109.2 . . ?
N21 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C66 N21 C65 110.5(2) . . ?
C66 N21 C81 109.2(2) . . ?
C65 N21 C81 111.6(2) . . ?
C66 N21 Al2 107.16(16) . . ?
C65 N21 Al2 106.30(16) . . ?
C81 N21 Al2 112.02(16) . . ?
N21 C66 C67 114.5(2) . . ?
N21 C66 H66A 108.6 . . ?
C67 C66 H66A 108.6 . . ?
N21 C66 H66B 108.6 . . ?
C67 C66 H66B 108.6 . . ?
H66A C66 H66B 107.6 . . ?
C68 C67 C72 119.1(3) . . ?
C68 C67 C66 120.5(3) . . ?
C72 C67 C66 120.4(3) . . ?
C67 C68 C69 123.5(3) . . ?
C67 C68 H68A 118.3 . . ?
C69 C68 H68A 118.3 . . ?
C70 C69 C68 116.1(3) . . ?
C70 C69 C73 121.0(3) . . ?
C68 C69 C73 122.8(3) . . ?
C71 C70 C69 121.6(3) . . ?
C71 C70 H70A 119.2 . . ?
C69 C70 H70A 119.2 . . ?
C70 C71 C72 121.4(3) . . ?
C70 C71 H71A 119.3 . . ?
C72 C71 H71A 119.3 . . ?
O22 C72 C71 119.5(3) . . ?
O22 C72 C67 122.4(3) . . ?
C71 C72 C67 118.1(3) . . ?
C72 O22 Al2 135.06(18) . . ?
C79 C73 C69 112.2(3) . . ?
C79 C73 C80 106.6(3) . . ?
C69 C73 C80 109.7(3) . . ?
C79 C73 C74 112.4(3) . . ?
C69 C73 C74 111.2(2) . . ?
C80 C73 C74 104.4(3) . . ?
C75 C74 C73 124.7(3) . . ?
C75 C74 H74A 106.1 . . ?
C73 C74 H74A 106.1 . . ?
C75 C74 H74B 106.1 . . ?
C73 C74 H74B 106.1 . . ?
H74A C74 H74B 106.3 . . ?
C78 C75 C77 108.6(3) . . ?
C78 C75 C76 108.3(3) . . ?
C77 C75 C76 108.1(3) . . ?
C78 C75 C74 106.6(3) . . ?
C77 C75 C74 112.5(3) . . ?
C76 C75 C74 112.6(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C73 C79 H79A 109.5 . . ?
C73 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C73 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C73 C80 H80A 109.5 . . ?
C73 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C73 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N21 C81 C82 115.6(2) . . ?
N21 C81 H81A 108.4 . . ?
C82 C81 H81A 108.4 . . ?
N21 C81 H81B 108.4 . . ?
C82 C81 H81B 108.4 . . ?
H81A C81 H81B 107.4 . . ?
N22 C82 C81 110.0(2) . . ?
N22 C82 H82A 109.7 . . ?
C81 C82 H82A 109.7 . . ?
N22 C82 H82B 109.7 . . ?
C81 C82 H82B 109.7 . . ?
H82A C82 H82B 108.2 . . ?
C84 N22 C83 109.4(3) . . ?
C84 N22 C82 111.5(2) . . ?
C83 N22 C82 110.9(2) . . ?
N22 C83 H83A 109.5 . . ?
N22 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N22 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N22 C84 H84A 109.5 . . ?
N22 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N22 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C2 C1 Al2 116.8(8) . . ?
C2 C1 H1A 108.1 . . ?
Al2 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
Al2 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C2A C1A Al2 123(2) . . ?
C2A C1A H1C 106.5 . . ?
Al2 C1A H1C 106.5 . . ?
C2A C1A H1D 106.5 . . ?
Al2 C1A H1D 106.5 . . ?
H1C C1A H1D 106.5 . . ?
C1A C2A H2D 109.5 . . ?
C1A C2A H2E 109.5 . . ?
H2D C2A H2E 109.5 . . ?
C1A C2A H2F 109.5 . . ?
H2D C2A H2F 109.5 . . ?
H2E C2A H2F 109.5 . . ?
C4 C3 Al1 114.6(2) . . ?
C4 C3 H3A 108.6 . . ?
Al1 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
Al1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
O12 Al1 O11 C11 89.8(2) . . . . ?
C3 Al1 O11 C11 -99.9(2) . . . . ?
O21 Al1 O11 C11 172.8(2) . . . . ?
N11 Al1 O11 C11 -0.1(2) . . . . ?
O12 Al1 O11 Al2 -83.28(11) . . . . ?
C3 Al1 O11 Al2 87.04(14) . . . . ?
O21 Al1 O11 Al2 -0.22(9) . . . . ?
N11 Al1 O11 Al2 -173.15(9) . . . . ?
O22 Al2 O11 C11 71.0(2) . . . . ?
O21 Al2 O11 C11 -173.6(2) . . . . ?
C1 Al2 O11 C11 -49.6(4) . . . . ?
C1A Al2 O11 C11 -58.4(11) . . . . ?
N21 Al2 O11 C11 156.7(3) . . . . ?
O22 Al2 O11 Al1 -115.19(11) . . . . ?
O21 Al2 O11 Al1 0.24(9) . . . . ?
C1 Al2 O11 Al1 124.2(3) . . . . ?
C1A Al2 O11 Al1 115.4(11) . . . . ?
N21 Al2 O11 Al1 -29.4(4) . . . . ?
Al1 O11 C11 C12 -25.2(4) . . . . ?
Al2 O11 C11 C12 146.7(2) . . . . ?
Al1 O11 C11 C16 154.1(2) . . . . ?
Al2 O11 C11 C16 -34.0(3) . . . . ?
O11 C11 C12 C13 -177.7(2) . . . . ?
C16 C11 C12 C13 3.0(4) . . . . ?
O11 C11 C12 C25 2.9(4) . . . . ?
C16 C11 C12 C25 -176.4(3) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C25 C12 C13 C14 178.2(3) . . . . ?
C12 C13 C14 C15 -0.9(4) . . . . ?
C12 C13 C14 C17 -176.4(3) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C17 C14 C15 C16 176.7(3) . . . . ?
C14 C15 C16 C11 0.8(4) . . . . ?
O11 C11 C16 C15 177.8(3) . . . . ?
C12 C11 C16 C15 -2.9(4) . . . . ?
C13 C14 C17 C24 -1.6(4) . . . . ?
C15 C14 C17 C24 -176.9(3) . . . . ?
C13 C14 C17 C18 -128.8(3) . . . . ?
C15 C14 C17 C18 55.8(4) . . . . ?
C13 C14 C17 C23 115.0(3) . . . . ?
C15 C14 C17 C23 -60.3(3) . . . . ?
C24 C17 C18 C19 -52.0(4) . . . . ?
C14 C17 C18 C19 75.2(4) . . . . ?
C23 C17 C18 C19 -168.2(3) . . . . ?
C17 C18 C19 C22 -46.1(4) . . . . ?
C17 C18 C19 C21 -164.5(3) . . . . ?
C17 C18 C19 C20 79.6(4) . . . . ?
C11 C12 C25 N11 49.9(3) . . . . ?
C13 C12 C25 N11 -129.5(3) . . . . ?
C12 C25 N11 C41 50.5(3) . . . . ?
C12 C25 N11 C26 172.1(2) . . . . ?
C12 C25 N11 Al1 -72.3(2) . . . . ?
O12 Al1 N11 C41 165.99(18) . . . . ?
O11 Al1 N11 C41 -77.94(18) . . . . ?
C3 Al1 N11 C41 43.28(19) . . . . ?
O21 Al1 N11 C41 -103.3(3) . . . . ?
O12 Al1 N11 C25 -71.26(16) . . . . ?
O11 Al1 N11 C25 44.80(16) . . . . ?
C3 Al1 N11 C25 166.02(17) . . . . ?
O21 Al1 N11 C25 19.4(4) . . . . ?
O12 Al1 N11 C26 46.60(17) . . . . ?
O11 Al1 N11 C26 162.67(16) . . . . ?
C3 Al1 N11 C26 -76.11(18) . . . . ?
O21 Al1 N11 C26 137.3(3) . . . . ?
C41 N11 C26 C27 173.8(2) . . . . ?
C25 N11 C26 C27 50.6(3) . . . . ?
Al1 N11 C26 C27 -65.0(2) . . . . ?
N11 C26 C27 C32 -139.2(2) . . . . ?
N11 C26 C27 C28 43.7(3) . . . . ?
C32 C27 C28 O12 -179.7(2) . . . . ?
C26 C27 C28 O12 -2.6(4) . . . . ?
C32 C27 C28 C29 1.4(4) . . . . ?
C26 C27 C28 C29 178.5(2) . . . . ?
C29 C28 O12 Al1 173.5(2) . . . . ?
C27 C28 O12 Al1 -5.3(4) . . . . ?
O11 Al1 O12 C28 -105.5(2) . . . . ?
C3 Al1 O12 C28 84.3(3) . . . . ?
O21 Al1 O12 C28 180.0(2) . . . . ?
N11 Al1 O12 C28 -16.2(2) . . . . ?
O12 C28 C29 C30 179.4(2) . . . . ?
C27 C28 C29 C30 -1.7(4) . . . . ?
C28 C29 C30 C31 -0.1(4) . . . . ?
C29 C30 C31 C32 2.2(4) . . . . ?
C29 C30 C31 C33 -176.0(3) . . . . ?
C30 C31 C32 C27 -2.5(4) . . . . ?
C33 C31 C32 C27 175.8(2) . . . . ?
C28 C27 C32 C31 0.7(4) . . . . ?
C26 C27 C32 C31 -176.3(3) . . . . ?
C30 C31 C33 C35 -12.5(4) . . . . ?
C32 C31 C33 C35 169.4(3) . . . . ?
C30 C31 C33 C34 -128.8(3) . . . . ?
C32 C31 C33 C34 53.0(3) . . . . ?
C30 C31 C33 C36 114.1(3) . . . . ?
C32 C31 C33 C36 -64.0(3) . . . . ?
C31 C33 C36 C37 -55.7(4) . . . . ?
C35 C33 C36 C37 71.4(4) . . . . ?
C34 C33 C36 C37 -174.6(3) . . . . ?
C33 C36 C37 C40 -57.9(4) . . . . ?
C33 C36 C37 C38 66.6(4) . . . . ?
C33 C36 C37 C39 -176.2(3) . . . . ?
C25 N11 C41 C42 50.5(3) . . . . ?
C26 N11 C41 C42 -71.7(3) . . . . ?
Al1 N11 C41 C42 170.35(19) . . . . ?
N11 C41 C42 N12 167.2(2) . . . . ?
C41 C42 N12 C44 67.1(3) . . . . ?
C41 C42 N12 C43 -172.0(2) . . . . ?
O22 Al2 O21 C51 -85.8(2) . . . . ?
C1 Al2 O21 C51 103.4(5) . . . . ?
O11 Al2 O21 C51 -169.4(2) . . . . ?
C1A Al2 O21 C51 97.3(13) . . . . ?
N21 Al2 O21 C51 2.7(2) . . . . ?
O22 Al2 O21 Al1 83.44(11) . . . . ?
C1 Al2 O21 Al1 -87.3(5) . . . . ?
O11 Al2 O21 Al1 -0.22(9) . . . . ?
C1A Al2 O21 Al1 -93.5(12) . . . . ?
N21 Al2 O21 Al1 171.92(9) . . . . ?
O12 Al1 O21 C51 -72.29(19) . . . . ?
O11 Al1 O21 C51 170.8(2) . . . . ?
C3 Al1 O21 C51 50.1(2) . . . . ?
N11 Al1 O21 C51 -163.0(3) . . . . ?
O12 Al1 O21 Al2 117.15(11) . . . . ?
O11 Al1 O21 Al2 0.24(9) . . . . ?
C3 Al1 O21 Al2 -120.46(12) . . . . ?
N11 Al1 O21 Al2 26.5(4) . . . . ?
Al2 O21 C51 C64 -156.4(2) . . . . ?
Al1 O21 C51 C64 36.1(3) . . . . ?
Al2 O21 C51 C52 24.0(4) . . . . ?
Al1 O21 C51 C52 -143.5(2) . . . . ?
O21 C51 C52 C53 175.2(2) . . . . ?
C64 C51 C52 C53 -4.4(4) . . . . ?
O21 C51 C52 C65 -5.2(4) . . . . ?
C64 C51 C52 C65 175.1(2) . . . . ?
C51 C52 C53 C54 0.6(4) . . . . ?
C65 C52 C53 C54 -178.9(3) . . . . ?
C52 C53 C54 C63 3.4(4) . . . . ?
C52 C53 C54 C55 -174.8(3) . . . . ?
C63 C54 C55 C61 14.5(4) . . . . ?
C53 C54 C55 C61 -167.4(3) . . . . ?
C63 C54 C55 C62 132.2(3) . . . . ?
C53 C54 C55 C62 -49.7(4) . . . . ?
C63 C54 C55 C56 -110.8(3) . . . . ?
C53 C54 C55 C56 67.3(3) . . . . ?
C54 C55 C56 C57 52.0(4) . . . . ?
C61 C55 C56 C57 -74.0(4) . . . . ?
C62 C55 C56 C57 171.0(3) . . . . ?
C55 C56 C57 C58 -71.6(4) . . . . ?
C55 C56 C57 C60 170.4(3) . . . . ?
C55 C56 C57 C59 52.5(4) . . . . ?
C53 C54 C63 C64 -3.7(4) . . . . ?
C55 C54 C63 C64 174.5(3) . . . . ?
C54 C63 C64 C51 0.0(4) . . . . ?
O21 C51 C64 C63 -175.5(2) . . . . ?
C52 C51 C64 C63 4.1(4) . . . . ?
C53 C52 C65 N21 132.4(3) . . . . ?
C51 C52 C65 N21 -47.1(3) . . . . ?
C52 C65 N21 C66 -172.5(2) . . . . ?
C52 C65 N21 C81 -50.8(3) . . . . ?
C52 C65 N21 Al2 71.5(2) . . . . ?
O22 Al2 N21 C66 -49.60(17) . . . . ?
O21 Al2 N21 C66 -164.30(16) . . . . ?
C1 Al2 N21 C66 71.1(4) . . . . ?
O11 Al2 N21 C66 -135.5(3) . . . . ?
C1A Al2 N21 C66 79.3(11) . . . . ?
O22 Al2 N21 C65 68.53(16) . . . . ?
O21 Al2 N21 C65 -46.17(16) . . . . ?
C1 Al2 N21 C65 -170.8(4) . . . . ?
O11 Al2 N21 C65 -17.4(4) . . . . ?
C1A Al2 N21 C65 -162.6(11) . . . . ?
O22 Al2 N21 C81 -169.37(18) . . . . ?
O21 Al2 N21 C81 75.93(18) . . . . ?
C1 Al2 N21 C81 -48.7(4) . . . . ?
O11 Al2 N21 C81 104.7(3) . . . . ?
C1A Al2 N21 C81 -40.5(11) . . . . ?
C65 N21 C66 C67 -51.0(3) . . . . ?
C81 N21 C66 C67 -174.1(2) . . . . ?
Al2 N21 C66 C67 64.3(2) . . . . ?
N21 C66 C67 C68 142.5(3) . . . . ?
N21 C66 C67 C72 -40.3(4) . . . . ?
C72 C67 C68 C69 -0.5(4) . . . . ?
C66 C67 C68 C69 176.7(3) . . . . ?
C67 C68 C69 C70 3.8(4) . . . . ?
C67 C68 C69 C73 -172.8(3) . . . . ?
C68 C69 C70 C71 -3.1(4) . . . . ?
C73 C69 C70 C71 173.6(3) . . . . ?
C69 C70 C71 C72 -0.8(4) . . . . ?
C70 C71 C72 O22 -178.0(2) . . . . ?
C70 C71 C72 C67 4.1(4) . . . . ?
C68 C67 C72 O22 178.8(2) . . . . ?
C66 C67 C72 O22 1.6(4) . . . . ?
C68 C67 C72 C71 -3.5(4) . . . . ?
C66 C67 C72 C71 179.3(3) . . . . ?
C71 C72 O22 Al2 -177.4(2) . . . . ?
C67 C72 O22 Al2 0.4(4) . . . . ?
O21 Al2 O22 C72 110.8(2) . . . . ?
C1 Al2 O22 C72 -78.1(5) . . . . ?
O11 Al2 O22 C72 -174.0(2) . . . . ?
C1A Al2 O22 C72 -72.7(15) . . . . ?
N21 Al2 O22 C72 22.0(2) . . . . ?
C70 C69 C73 C79 164.8(3) . . . . ?
C68 C69 C73 C79 -18.7(4) . . . . ?
C70 C69 C73 C80 46.6(4) . . . . ?
C68 C69 C73 C80 -136.9(3) . . . . ?
C70 C69 C73 C74 -68.4(4) . . . . ?
C68 C69 C73 C74 108.1(3) . . . . ?
C79 C73 C74 C75 77.6(4) . . . . ?
C69 C73 C74 C75 -49.1(4) . . . . ?
C80 C73 C74 C75 -167.3(3) . . . . ?
C73 C74 C75 C78 -167.5(3) . . . . ?
C73 C74 C75 C77 -48.5(4) . . . . ?
C73 C74 C75 C76 73.9(4) . . . . ?
C66 N21 C81 C82 74.4(3) . . . . ?
C65 N21 C81 C82 -48.0(3) . . . . ?
Al2 N21 C81 C82 -167.04(19) . . . . ?
N21 C81 C82 N22 -177.2(2) . . . . ?
C81 C82 N22 C84 83.3(3) . . . . ?
C81 C82 N22 C83 -154.5(2) . . . . ?
O22 Al2 C1 C2 -142.4(6) . . . . ?
O21 Al2 C1 C2 27.8(10) . . . . ?
O11 Al2 C1 C2 -49.5(7) . . . . ?
C1A Al2 C1 C2 64(10) . . . . ?
N21 Al2 C1 C2 123.4(7) . . . . ?
O22 Al2 C1A C2A -75(3) . . . . ?
O21 Al2 C1A C2A 101(3) . . . . ?
C1 Al2 C1A C2A -46(8) . . . . ?
O11 Al2 C1A C2A 22(3) . . . . ?
N21 Al2 C1A C2A -167(3) . . . . ?
O12 Al1 C3 C4 157.6(2) . . . . ?
O11 Al1 C3 C4 -12.2(3) . . . . ?
O21 Al1 C3 C4 64.5(2) . . . . ?
N11 Al1 C3 C4 -106.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 876628'