# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RS-Zn
_database_code_depnum_ccdc_archive 'CCDC 1046689'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H62 N2 O2 Zn2'
_chemical_formula_sum            'C44 H62 N2 O2 Zn2'
_chemical_formula_weight         781.69

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.582(5)
_cell_length_b                   10.542(3)
_cell_length_c                   13.030(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.64(3)
_cell_angle_gamma                90
_cell_volume                     1980.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11513
_cell_measurement_theta_min      2.9797
_cell_measurement_theta_max      32.4967

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.249
_shelx_estimated_absorpt_T_min   0.547
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Kuma KM-4-CCD κ-geometry'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            14537
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.984
_diffrn_reflns_theta_max         32.548
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.728
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.728
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.728
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5239
_reflns_number_gt                4552
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXL-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5239
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.52641(2) 0.36083(2) 0.51389(2) 0.01369(8) Uani 1 1 d . . . . .
O1 O 0.54362(6) 0.50383(9) 0.41590(8) 0.0144(2) Uani 1 1 d . . . . .
N1 N 0.66151(9) 0.38712(12) 0.60175(10) 0.0133(2) Uani 1 1 d . . . . .
C1 C 0.62764(9) 0.52545(13) 0.38704(11) 0.0138(3) Uani 1 1 d . . . . .
C2 C 0.70894(10) 0.52590(13) 0.46006(11) 0.0146(3) Uani 1 1 d . . . . .
C3 C 0.79398(10) 0.55185(14) 0.42670(11) 0.0158(3) Uani 1 1 d . . . . .
H3 H 0.8486 0.5524 0.4766 0.019 Uiso 1 1 calc R U . . .
C4 C 0.80171(10) 0.57689(14) 0.32300(12) 0.0157(3) Uani 1 1 d . . . . .
C5 C 0.71963(10) 0.57379(14) 0.25212(11) 0.0158(3) Uani 1 1 d . . . . .
H5 H 0.7222 0.5895 0.1808 0.019 Uiso 1 1 calc R U . . .
C6 C 0.63424(10) 0.54827(14) 0.28305(11) 0.0154(3) Uani 1 1 d . . . . .
H6 H 0.5799 0.5464 0.2328 0.018 Uiso 1 1 calc R U . . .
C7 C 0.89406(11) 0.60248(16) 0.28369(12) 0.0188(3) Uani 1 1 d . . . . .
C8 C 0.97430(13) 0.6218(2) 0.37162(16) 0.0343(4) Uani 1 1 d . . . . .
H8A H 0.9592 0.6907 0.4167 0.051 Uiso 1 1 calc R U . . .
H8B H 1.0305 0.6437 0.3426 0.051 Uiso 1 1 calc R U . . .
H8C H 0.9849 0.5435 0.4121 0.051 Uiso 1 1 calc R U . . .
C9 C 0.91670(12) 0.48949(16) 0.21769(15) 0.0276(4) Uani 1 1 d . . . . .
H9A H 0.9243 0.4129 0.2608 0.041 Uiso 1 1 calc R U . . .
H9B H 0.9743 0.5065 0.1899 0.041 Uiso 1 1 calc R U . . .
H9C H 0.8660 0.4768 0.1602 0.041 Uiso 1 1 calc R U . . .
C10 C 0.88664(12) 0.72152(16) 0.21443(15) 0.0259(3) Uani 1 1 d . . . . .
H10A H 0.8368 0.7099 0.1558 0.039 Uiso 1 1 calc R U . . .
H10B H 0.9455 0.7349 0.1883 0.039 Uiso 1 1 calc R U . . .
H10C H 0.8730 0.7955 0.2551 0.039 Uiso 1 1 calc R U . . .
C11 C 0.70296(10) 0.50993(14) 0.57433(11) 0.0150(3) Uani 1 1 d . . . . .
H11A H 0.7662 0.5171 0.6141 0.018 Uiso 1 1 calc R U . . .
H11B H 0.6655 0.5803 0.5965 0.018 Uiso 1 1 calc R U . . .
C12 C 0.71978(10) 0.28070(14) 0.57495(12) 0.0183(3) Uani 1 1 d . . . . .
H12A H 0.6958 0.2007 0.5986 0.027 Uiso 1 1 calc R U . . .
H12B H 0.7838 0.2932 0.6089 0.027 Uiso 1 1 calc R U . . .
H12C H 0.7183 0.2778 0.4995 0.027 Uiso 1 1 calc R U . . .
C13 C 0.64966(11) 0.38865(14) 0.71501(12) 0.0152(3) Uani 1 1 d . . . . .
H13 H 0.6154 0.4685 0.7260 0.018 Uiso 1 1 calc R U . . .
C14 C 0.58793(10) 0.27936(15) 0.73999(12) 0.0199(3) Uani 1 1 d . . . . .
H14A H 0.5266 0.2874 0.6979 0.030 Uiso 1 1 calc R U . . .
H14B H 0.5816 0.2820 0.8138 0.030 Uiso 1 1 calc R U . . .
H14C H 0.6160 0.1985 0.7243 0.030 Uiso 1 1 calc R U . . .
C15 C 0.73939(10) 0.39312(15) 0.79082(12) 0.0160(3) Uani 1 1 d . . . . .
C16 C 0.76908(11) 0.50714(15) 0.83938(13) 0.0201(3) Uani 1 1 d . . . . .
H16 H 0.7358 0.5830 0.8200 0.024 Uiso 1 1 calc R U . . .
C17 C 0.84658(11) 0.51104(16) 0.91562(13) 0.0240(3) Uani 1 1 d . . . . .
H17 H 0.8654 0.5893 0.9483 0.029 Uiso 1 1 calc R U . . .
C18 C 0.89665(11) 0.40182(17) 0.94436(13) 0.0224(3) Uani 1 1 d . . . . .
H18 H 0.9497 0.4047 0.9965 0.027 Uiso 1 1 calc R U . . .
C19 C 0.86846(11) 0.28809(16) 0.89604(12) 0.0204(3) Uani 1 1 d . . . . .
H19 H 0.9029 0.2129 0.9148 0.024 Uiso 1 1 calc R U . . .
C20 C 0.79069(10) 0.28307(15) 0.82077(12) 0.0177(3) Uani 1 1 d . . . . .
H20 H 0.7718 0.2043 0.7890 0.021 Uiso 1 1 calc R U . . .
C21 C 0.46883(11) 0.19447(16) 0.47145(14) 0.0239(3) Uani 1 1 d . . . . .
H21A H 0.4376 0.2019 0.3988 0.029 Uiso 1 1 calc R U . . .
H21B H 0.5191 0.1311 0.4723 0.029 Uiso 1 1 calc R U . . .
C22 C 0.39888(14) 0.14326(15) 0.53662(16) 0.0281(4) Uani 1 1 d . . . . .
H22A H 0.3734 0.0630 0.5070 0.042 Uiso 1 1 calc R U . . .
H22B H 0.3485 0.2048 0.5370 0.042 Uiso 1 1 calc R U . . .
H22C H 0.4296 0.1290 0.6079 0.042 Uiso 1 1 calc R U . . .


_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 C21 1.9866(17) . ?
Zn1 O1 2.0155(11) . ?
Zn1 O1 2.0485(11) 3_666 ?
Zn1 N1 2.1426(15) . ?
Zn1 Zn1 3.0415(9) 3_666 ?
O1 C1 1.3538(17) . ?
O1 Zn1 2.0485(11) 3_666 ?
N1 C12 1.4804(19) . ?
N1 C11 1.4947(18) . ?
N1 C13 1.511(2) . ?
C1 C6 1.394(2) . ?
C1 C2 1.404(2) . ?
C2 C3 1.401(2) . ?
C2 C11 1.514(2) . ?
C3 C4 1.398(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(2) . ?
C4 C7 1.535(2) . ?
C5 C6 1.391(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.523(3) . ?
C7 C9 1.534(2) . ?
C7 C10 1.540(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.517(2) . ?
C13 C14 1.527(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.396(2) . ?
C15 C20 1.404(2) . ?
C16 C17 1.389(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.521(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C21 Zn1 O1 124.86(6) . . ?
C21 Zn1 O1 121.40(6) . 3_666 ?
O1 Zn1 O1 83.10(5) . 3_666 ?
C21 Zn1 N1 125.39(6) . . ?
O1 Zn1 N1 92.85(5) . . ?
O1 Zn1 N1 98.70(5) 3_666 . ?
C21 Zn1 Zn1 136.85(5) . 3_666 ?
O1 Zn1 Zn1 41.96(3) . 3_666 ?
O1 Zn1 Zn1 41.14(3) 3_666 3_666 ?
N1 Zn1 Zn1 97.75(4) . 3_666 ?
C1 O1 Zn1 120.39(8) . . ?
C1 O1 Zn1 122.65(9) . 3_666 ?
Zn1 O1 Zn1 96.90(5) . 3_666 ?
C12 N1 C11 109.45(12) . . ?
C12 N1 C13 113.10(12) . . ?
C11 N1 C13 109.50(11) . . ?
C12 N1 Zn1 106.86(9) . . ?
C11 N1 Zn1 110.89(9) . . ?
C13 N1 Zn1 106.99(9) . . ?
O1 C1 C6 119.78(13) . . ?
O1 C1 C2 121.30(13) . . ?
C6 C1 C2 118.91(13) . . ?
C3 C2 C1 119.14(13) . . ?
C3 C2 C11 120.75(13) . . ?
C1 C2 C11 119.89(13) . . ?
C4 C3 C2 122.71(14) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 116.67(13) . . ?
C3 C4 C7 123.92(13) . . ?
C5 C4 C7 119.38(13) . . ?
C6 C5 C4 121.85(13) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 120.70(13) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C8 C7 C9 108.66(15) . . ?
C8 C7 C4 112.69(14) . . ?
C9 C7 C4 108.92(13) . . ?
C8 C7 C10 108.06(15) . . ?
C9 C7 C10 107.83(14) . . ?
C4 C7 C10 110.55(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C2 114.62(12) . . ?
N1 C11 H11A 108.6 . . ?
C2 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C2 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C15 114.97(12) . . ?
N1 C13 C14 110.96(12) . . ?
C15 C13 C14 111.29(12) . . ?
N1 C13 H13 106.3 . . ?
C15 C13 H13 106.3 . . ?
C14 C13 H13 106.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 117.99(14) . . ?
C16 C15 C13 120.01(13) . . ?
C20 C15 C13 121.79(14) . . ?
C17 C16 C15 120.88(15) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.55(15) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.19(15) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.65(15) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 120.74(15) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C22 C21 Zn1 116.66(12) . . ?
C22 C21 H21A 108.1 . . ?
Zn1 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
Zn1 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Zn1 O1 C1 C6 134.76(12) . . . . ?
Zn1 O1 C1 C6 -102.48(14) 3_666 . . . ?
Zn1 O1 C1 C2 -45.49(16) . . . . ?
Zn1 O1 C1 C2 77.28(15) 3_666 . . . ?
O1 C1 C2 C3 -178.44(13) . . . . ?
C6 C1 C2 C3 1.3(2) . . . . ?
O1 C1 C2 C11 -3.8(2) . . . . ?
C6 C1 C2 C11 176.00(13) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C11 C2 C3 C4 -174.98(13) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C2 C3 C4 C7 -178.48(14) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C7 C4 C5 C6 178.57(14) . . . . ?
C4 C5 C6 C1 0.4(2) . . . . ?
O1 C1 C6 C5 178.41(13) . . . . ?
C2 C1 C6 C5 -1.3(2) . . . . ?
C3 C4 C7 C8 -10.5(2) . . . . ?
C5 C4 C7 C8 171.63(15) . . . . ?
C3 C4 C7 C9 110.11(17) . . . . ?
C5 C4 C7 C9 -67.72(18) . . . . ?
C3 C4 C7 C10 -131.59(16) . . . . ?
C5 C4 C7 C10 50.59(19) . . . . ?
C12 N1 C11 C2 61.70(15) . . . . ?
C13 N1 C11 C2 -173.80(12) . . . . ?
Zn1 N1 C11 C2 -55.96(14) . . . . ?
C3 C2 C11 N1 -124.16(14) . . . . ?
C1 C2 C11 N1 61.24(17) . . . . ?
C12 N1 C13 C15 56.70(17) . . . . ?
C11 N1 C13 C15 -65.65(15) . . . . ?
Zn1 N1 C13 C15 174.09(10) . . . . ?
C12 N1 C13 C14 -70.68(15) . . . . ?
C11 N1 C13 C14 166.97(12) . . . . ?
Zn1 N1 C13 C14 46.71(13) . . . . ?
N1 C13 C15 C16 102.31(16) . . . . ?
C14 C13 C15 C16 -130.48(15) . . . . ?
N1 C13 C15 C20 -82.98(17) . . . . ?
C14 C13 C15 C20 44.23(19) . . . . ?
C20 C15 C16 C17 -0.6(2) . . . . ?
C13 C15 C16 C17 174.36(15) . . . . ?
C15 C16 C17 C18 0.7(2) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C17 C18 C19 C20 -0.7(2) . . . . ?
C18 C19 C20 C15 0.8(2) . . . . ?
C16 C15 C20 C19 -0.2(2) . . . . ?
C13 C15 C20 C19 -174.98(14) . . . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.089

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RR-Zn
_database_code_depnum_ccdc_archive 'CCDC 1046690'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H62 N2 O2 Zn2'
_chemical_formula_sum            'C44 H62 N2 O2 Zn2'
_chemical_formula_weight         781.69

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.031(2)
_cell_length_b                   10.364(3)
_cell_length_c                   15.232(5)
_cell_angle_alpha                70.75(3)
_cell_angle_beta                 82.43(2)
_cell_angle_gamma                82.66(3)
_cell_volume                     1034.5(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5385
_cell_measurement_theta_min      2.9277
_cell_measurement_theta_max      28.5946

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.196
_shelx_estimated_absorpt_T_min   0.615
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Kuma KM-4 CCD, Sapphire2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            7051
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.934
_diffrn_reflns_theta_max         28.664
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.530
_diffrn_reflns_point_group_measured_fraction_full 0.592
_reflns_number_total             5647
_reflns_number_gt                5058
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.221
_reflns_Friedel_fraction_max     0.192
_reflns_Friedel_fraction_full    0.220

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXL-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.030(13)
_chemical_absolute_configuration rm
_absolute_configuration_of_chiral_atoms 'c13(R); c43(R)'
_refine_ls_number_reflns         5647
_refine_ls_number_parameters     524
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.103
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.50506(6) 0.13084(4) 0.14285(3) 0.0280(2) Uani 1 1 d . . . . .
Zn1 Zn 0.51729(5) 0.43581(4) 0.12538(3) 0.02615(19) Uani 1 1 d . . . . .
O1 O 0.6442(8) 0.2511(5) 0.1929(3) 0.0281(12) Uani 1 1 d . . . . .
O2 O 0.3692(8) 0.3143(5) 0.0792(3) 0.0275(12) Uani 1 1 d . . . . .
N2 N 0.6523(9) 0.1144(7) 0.0125(5) 0.0291(14) Uani 1 1 d . . . . .
N1 N 0.3484(8) 0.4543(6) 0.2508(4) 0.0235(12) Uani 1 1 d . . . . .
C1 C 0.6791(11) 0.2142(8) 0.2835(5) 0.0262(16) Uani 1 1 d . . . . .
C2 C 0.5354(11) 0.2448(7) 0.3494(5) 0.0248(14) Uani 1 1 d . . . . .
C3 C 0.5749(12) 0.1964(7) 0.4444(5) 0.0303(16) Uani 1 1 d . . . . .
H3 H 0.4797 0.2160 0.4898 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7474(12) 0.1212(8) 0.4745(6) 0.0325(17) Uani 1 1 d . . . . .
C5 C 0.8844(13) 0.0964(8) 0.4065(6) 0.0324(18) Uani 1 1 d . . . . .
H5 H 1.0023 0.0445 0.4248 0.039 Uiso 1 1 calc R U . . .
C6 C 0.8544(12) 0.1456(8) 0.3118(5) 0.0296(16) Uani 1 1 d . . . . .
H2 H 0.9546 0.1319 0.2665 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7840(16) 0.0624(10) 0.5769(6) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.627(3) 0.121(2) 0.6404(13) 0.054(4) Uani 0.63(2) 1 d . U P A 1
H8A H 0.6161 0.2214 0.6162 0.082 Uiso 0.63(2) 1 calc R U P A 1
H8B H 0.6649 0.0905 0.7043 0.082 Uiso 0.63(2) 1 calc R U P A 1
H8C H 0.5032 0.0874 0.6405 0.082 Uiso 0.63(2) 1 calc R U P A 1
C9 C 0.988(3) 0.111(3) 0.5864(12) 0.067(5) Uani 0.63(2) 1 d . . P A 1
H9A H 1.0910 0.0718 0.5501 0.101 Uiso 0.63(2) 1 calc R U P A 1
H9B H 1.0136 0.0785 0.6522 0.101 Uiso 0.63(2) 1 calc R U P A 1
H9C H 0.9831 0.2111 0.5627 0.101 Uiso 0.63(2) 1 calc R U P A 1
C10 C 0.802(4) -0.0830(19) 0.6071(12) 0.073(5) Uani 0.63(2) 1 d . U P A 1
H10A H 0.6812 -0.1159 0.6013 0.109 Uiso 0.63(2) 1 calc R U P A 1
H10B H 0.8309 -0.1180 0.6724 0.109 Uiso 0.63(2) 1 calc R U P A 1
H10C H 0.9068 -0.1157 0.5682 0.109 Uiso 0.63(2) 1 calc R U P A 1
C8A C 0.704(6) 0.151(3) 0.633(2) 0.054(6) Uani 0.37(2) 1 d . U P A 2
H8AA H 0.7647 0.2378 0.6087 0.081 Uiso 0.37(2) 1 calc R U P A 2
H8AB H 0.7286 0.1055 0.6979 0.081 Uiso 0.37(2) 1 calc R U P A 2
H8AC H 0.5646 0.1703 0.6282 0.081 Uiso 0.37(2) 1 calc R U P A 2
C9A C 0.987(5) 0.023(4) 0.588(2) 0.068(8) Uani 0.37(2) 1 d . U P A 2
H9AA H 1.0392 -0.0316 0.5471 0.102 Uiso 0.37(2) 1 calc R U P A 2
H9AB H 1.0024 -0.0326 0.6533 0.102 Uiso 0.37(2) 1 calc R U P A 2
H9AC H 1.0559 0.1049 0.5717 0.102 Uiso 0.37(2) 1 calc R U P A 2
C10A C 0.678(6) -0.086(3) 0.610(2) 0.062(6) Uani 0.37(2) 1 d . U P A 2
H10D H 0.5416 -0.0662 0.5988 0.094 Uiso 0.37(2) 1 calc R U P A 2
H10E H 0.6897 -0.1343 0.6762 0.094 Uiso 0.37(2) 1 calc R U P A 2
H10F H 0.7417 -0.1443 0.5730 0.094 Uiso 0.37(2) 1 calc R U P A 2
C11 C 0.3428(11) 0.3142(7) 0.3218(6) 0.0293(17) Uani 1 1 d . . . . .
H11A H 0.2616 0.3218 0.3784 0.035 Uiso 1 1 calc R U . . .
H11B H 0.2803 0.2556 0.2963 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4522(11) 0.5430(8) 0.2830(5) 0.0298(15) Uani 1 1 d . . . . .
H12A H 0.5893 0.5102 0.2831 0.045 Uiso 1 1 calc R U . . .
H12B H 0.3992 0.5400 0.3464 0.045 Uiso 1 1 calc R U . . .
H12C H 0.4371 0.6375 0.2409 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1460(10) 0.5126(7) 0.2305(5) 0.0267(13) Uani 1 1 d . . . . .
H13 H 0.0802 0.4372 0.2233 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1455(8) 0.6276(5) 0.1369(4) 0.0336(11) Uani 1 1 d . . . . .
H14A H 0.2179 0.7012 0.1389 0.050 Uiso 1 1 calc R U . . .
H14B H 0.0125 0.6638 0.1247 0.050 Uiso 1 1 calc R U . . .
H14C H 0.2058 0.5914 0.0870 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0267(11) 0.5573(8) 0.3085(5) 0.0301(15) Uani 1 1 d . . . . .
C16 C -0.0875(12) 0.4689(9) 0.3750(6) 0.0309(17) Uani 1 1 d . . . . .
H16 H -0.0890 0.3782 0.3733 0.037 Uiso 1 1 calc R U . . .
C17 C -0.2018(14) 0.5089(10) 0.4452(7) 0.042(2) Uani 1 1 d . . . . .
H17 H -0.2808 0.4459 0.4901 0.051 Uiso 1 1 calc R U . . .
C18 C -0.2009(14) 0.6401(10) 0.4499(6) 0.0420(19) Uani 1 1 d . . . . .
H18 H -0.2780 0.6675 0.4980 0.050 Uiso 1 1 calc R U . . .
C19 C -0.0872(16) 0.7292(11) 0.3842(8) 0.057(3) Uani 1 1 d . . . . .
H19 H -0.0872 0.8202 0.3856 0.069 Uiso 1 1 calc R U . . .
C20 C 0.0289(12) 0.6879(8) 0.3149(6) 0.0412(18) Uani 1 1 d . . . . .
H20 H 0.1111 0.7501 0.2713 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6399(12) 0.5969(8) 0.0404(6) 0.0387(17) Uani 1 1 d . . . . .
H21A H 0.6229 0.6684 0.0714 0.046 Uiso 1 1 calc R U . . .
H21B H 0.7799 0.5705 0.0326 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5714(18) 0.6615(10) -0.0560(6) 0.066(3) Uani 1 1 d . . . . .
H22A H 0.5907 0.5936 -0.0892 0.100 Uiso 1 1 calc R U . . .
H22B H 0.6449 0.7399 -0.0910 0.100 Uiso 1 1 calc R U . . .
H22C H 0.4342 0.6928 -0.0503 0.100 Uiso 1 1 calc R U . . .
C31 C 0.3340(11) 0.3554(7) -0.0112(5) 0.0258(15) Uani 1 1 d . . . . .
C32 C 0.4679(11) 0.3299(8) -0.0801(5) 0.0276(16) Uani 1 1 d . . . . .
C33 C 0.4277(12) 0.3807(8) -0.1735(5) 0.0323(17) Uani 1 1 d . . . . .
H33 H 0.5225 0.3647 -0.2202 0.039 Uiso 1 1 calc R U . . .
C34 C 0.2534(13) 0.4538(8) -0.2003(5) 0.0346(19) Uani 1 1 d . . . . .
C35 C 0.1188(12) 0.4748(9) -0.1297(6) 0.0349(18) Uani 1 1 d . . . . .
H35 H -0.0030 0.5224 -0.1454 0.042 Uiso 1 1 calc R U . . .
C36 C 0.1580(12) 0.4281(9) -0.0369(6) 0.0323(18) Uani 1 1 d . . . . .
H36 H 0.0640 0.4458 0.0096 0.039 Uiso 1 1 calc R U . . .
C37 C 0.2142(16) 0.5180(10) -0.3050(7) 0.048(2) Uani 1 1 d . . . . .
C38 C 0.349(3) 0.4534(15) -0.3686(9) 0.059(5) Uani 0.75(2) 1 d . . P B 1
H38A H 0.4828 0.4643 -0.3626 0.088 Uiso 0.75(2) 1 calc R U P B 1
H38B H 0.3205 0.4988 -0.4335 0.088 Uiso 0.75(2) 1 calc R U P B 1
H38C H 0.3311 0.3556 -0.3507 0.088 Uiso 0.75(2) 1 calc R U P B 1
C39 C 0.015(3) 0.493(3) -0.3162(12) 0.088(7) Uani 0.75(2) 1 d . . P B 1
H39A H -0.0003 0.3940 -0.2907 0.132 Uiso 0.75(2) 1 calc R U P B 1
H39B H -0.0061 0.5253 -0.3827 0.132 Uiso 0.75(2) 1 calc R U P B 1
H39C H -0.0802 0.5417 -0.2826 0.132 Uiso 0.75(2) 1 calc R U P B 1
C40 C 0.245(4) 0.6731(16) -0.3363(12) 0.075(5) Uani 0.75(2) 1 d . U P B 1
H40A H 0.1420 0.7208 -0.3056 0.113 Uiso 0.75(2) 1 calc R U P B 1
H40B H 0.2428 0.7121 -0.4042 0.113 Uiso 0.75(2) 1 calc R U P B 1
H40C H 0.3699 0.6842 -0.3190 0.113 Uiso 0.75(2) 1 calc R U P B 1
C38A C 0.222(6) 0.411(4) -0.346(3) 0.058(9) Uani 0.25(2) 1 d . U P B 2
H38D H 0.3268 0.3414 -0.3218 0.087 Uiso 0.25(2) 1 calc R U P B 2
H38E H 0.2454 0.4498 -0.4138 0.087 Uiso 0.25(2) 1 calc R U P B 2
H38F H 0.0995 0.3695 -0.3294 0.087 Uiso 0.25(2) 1 calc R U P B 2
C39A C -0.003(5) 0.592(4) -0.305(2) 0.056(9) Uani 0.25(2) 1 d . U P B 2
H39D H -0.0511 0.6044 -0.3655 0.084 Uiso 0.25(2) 1 d R U P B 2
H39E H -0.0020 0.6815 -0.2970 0.084 Uiso 0.25(2) 1 d R U P B 2
H39F H -0.0871 0.5351 -0.2547 0.084 Uiso 0.25(2) 1 d R U P B 2
C40A C 0.341(9) 0.632(5) -0.345(4) 0.069(7) Uani 0.25(2) 1 d . U P B 2
H40D H 0.3207 0.6917 -0.3055 0.103 Uiso 0.25(2) 1 calc R U P B 2
H40E H 0.3089 0.6851 -0.4081 0.103 Uiso 0.25(2) 1 calc R U P B 2
H40F H 0.4755 0.5941 -0.3467 0.103 Uiso 0.25(2) 1 calc R U P B 2
C41 C 0.6652(11) 0.2549(8) -0.0573(5) 0.0288(16) Uani 1 1 d . . . . .
H41A H 0.7395 0.2470 -0.1155 0.035 Uiso 1 1 calc R U . . .
H41B H 0.7360 0.3097 -0.0323 0.035 Uiso 1 1 calc R U . . .
C42 C 0.5334(12) 0.0365(8) -0.0226(6) 0.0335(16) Uani 1 1 d . . . . .
H42A H 0.5282 -0.0569 0.0211 0.050 Uiso 1 1 calc R U . . .
H42B H 0.5909 0.0329 -0.0841 0.050 Uiso 1 1 calc R U . . .
H42C H 0.4026 0.0824 -0.0281 0.050 Uiso 1 1 calc R U . . .
C43 C 0.8479(11) 0.0334(8) 0.0290(5) 0.0320(15) Uani 1 1 d . . . . .
H43 H 0.8191 -0.0593 0.0728 0.038 Uiso 1 1 calc R U . . .
C44 C 0.9632(9) 0.0914(8) 0.0816(4) 0.0455(15) Uani 1 1 d . . . . .
H44A H 0.9827 0.1871 0.0457 0.068 Uiso 1 1 calc R U . . .
H44B H 1.0884 0.0378 0.0909 0.068 Uiso 1 1 calc R U . . .
H44C H 0.8933 0.0868 0.1425 0.068 Uiso 1 1 calc R U . . .
C45 C 0.9639(9) 0.0069(7) -0.0541(5) 0.0246(13) Uani 1 1 d . . . . .
C46 C 1.0865(12) 0.1033(9) -0.1170(6) 0.0314(17) Uani 1 1 d . . . . .
H46 H 1.0849 0.1921 -0.1115 0.038 Uiso 1 1 calc R U . . .
C47 C 1.2063(12) 0.0681(10) -0.1855(6) 0.0359(18) Uani 1 1 d . . . . .
H47 H 1.2898 0.1324 -0.2259 0.043 Uiso 1 1 calc R U . . .
C48 C 1.2091(13) -0.0578(10) -0.1974(6) 0.0399(18) Uani 1 1 d . . . . .
H48 H 1.2926 -0.0800 -0.2457 0.048 Uiso 1 1 calc R U . . .
C49 C 1.0872(15) -0.1532(9) -0.1374(6) 0.0407(18) Uani 1 1 d . . . . .
H49 H 1.0889 -0.2410 -0.1445 0.049 Uiso 1 1 calc R U . . .
C50 C 0.9647(11) -0.1199(7) -0.0681(5) 0.0320(14) Uani 1 1 d . . . . .
H50 H 0.8794 -0.1842 -0.0292 0.038 Uiso 1 1 calc R U . . .
C51 C 0.4237(18) -0.0492(9) 0.2291(6) 0.062(3) Uani 1 1 d . . . . .
H51A H 0.2961 -0.0597 0.2127 0.074 Uiso 1 1 calc R U . . .
H51B H 0.5148 -0.1217 0.2140 0.074 Uiso 1 1 calc R U . . .
C52 C 0.4087(18) -0.0794(11) 0.3282(7) 0.062(3) Uani 1 1 d . . . . .
H52A H 0.3025 -0.0202 0.3471 0.093 Uiso 1 1 calc R U . . .
H52B H 0.5294 -0.0630 0.3467 0.093 Uiso 1 1 calc R U . . .
H52C H 0.3838 -0.1758 0.3587 0.093 Uiso 1 1 calc R U . . .


_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
Zn2 C51 1.999(8) . ?
Zn2 O2 2.008(5) . ?
Zn2 O1 2.055(5) . ?
Zn2 N2 2.163(7) . ?
Zn2 Zn1 3.0946(11) . ?
Zn1 C21 1.964(9) . ?
Zn1 O1 2.006(5) . ?
Zn1 O2 2.068(5) . ?
Zn1 N1 2.164(6) . ?
O1 C1 1.353(9) . ?
O2 C31 1.347(8) . ?
N2 C42 1.487(10) . ?
N2 C41 1.499(10) . ?
N2 C43 1.522(9) . ?
N1 C12 1.476(9) . ?
N1 C11 1.499(10) . ?
N1 C13 1.503(8) . ?
C1 C6 1.387(10) . ?
C1 C2 1.411(11) . ?
C2 C3 1.420(10) . ?
C2 C11 1.494(10) . ?
C3 C4 1.399(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(13) . ?
C4 C7 1.520(12) . ?
C5 C6 1.398(10) . ?
C5 H5 0.9500 . ?
C6 H2 0.9500 . ?
C7 C10 1.42(2) . ?
C7 C9A 1.45(3) . ?
C7 C8A 1.46(4) . ?
C7 C8 1.56(2) . ?
C7 C9 1.62(2) . ?
C7 C10A 1.69(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.526(10) . ?
C13 C14 1.527(9) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.368(12) . ?
C15 C20 1.391(11) . ?
C16 C17 1.394(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.365(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(13) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.514(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 C32 1.385(12) . ?
C31 C36 1.396(10) . ?
C32 C33 1.398(10) . ?
C32 C41 1.524(10) . ?
C33 C34 1.390(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(13) . ?
C34 C37 1.559(11) . ?
C35 C36 1.388(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38A 1.43(4) . ?
C37 C40A 1.48(5) . ?
C37 C39 1.50(2) . ?
C37 C38 1.521(18) . ?
C37 C40 1.553(19) . ?
C37 C39A 1.62(3) . ?
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 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.497(11) . ?
C43 C44 1.507(8) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.398(10) . ?
C45 C46 1.425(11) . ?
C46 C47 1.369(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.373(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.400(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(13) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.429(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C51 Zn2 O2 135.4(4) . . ?
C51 Zn2 O1 119.6(3) . . ?
O2 Zn2 O1 81.05(19) . . ?
C51 Zn2 N2 112.3(4) . . ?
O2 Zn2 N2 92.5(2) . . ?
O1 Zn2 N2 110.8(2) . . ?
C51 Zn2 Zn1 143.7(3) . . ?
O2 Zn2 Zn1 41.32(14) . . ?
O1 Zn2 Zn1 39.77(13) . . ?
N2 Zn2 Zn1 103.99(19) . . ?
C21 Zn1 O1 128.1(3) . . ?
C21 Zn1 O2 122.9(3) . . ?
O1 Zn1 O2 80.81(19) . . ?
C21 Zn1 N1 118.4(3) . . ?
O1 Zn1 N1 93.0(2) . . ?
O2 Zn1 N1 105.2(2) . . ?
C21 Zn1 Zn2 138.1(3) . . ?
O1 Zn1 Zn2 40.96(13) . . ?
O2 Zn1 Zn2 39.89(13) . . ?
N1 Zn1 Zn2 103.44(16) . . ?
C1 O1 Zn1 122.6(4) . . ?
C1 O1 Zn2 122.2(5) . . ?
Zn1 O1 Zn2 99.27(19) . . ?
C31 O2 Zn2 123.0(4) . . ?
C31 O2 Zn1 119.2(5) . . ?
Zn2 O2 Zn1 98.79(19) . . ?
C42 N2 C41 108.6(6) . . ?
C42 N2 C43 108.1(6) . . ?
C41 N2 C43 113.0(6) . . ?
C42 N2 Zn2 107.2(5) . . ?
C41 N2 Zn2 109.5(5) . . ?
C43 N2 Zn2 110.2(4) . . ?
C12 N1 C11 110.6(6) . . ?
C12 N1 C13 112.9(5) . . ?
C11 N1 C13 108.9(6) . . ?
C12 N1 Zn1 105.3(5) . . ?
C11 N1 Zn1 108.4(4) . . ?
C13 N1 Zn1 110.5(4) . . ?
O1 C1 C6 120.3(8) . . ?
O1 C1 C2 119.6(6) . . ?
C6 C1 C2 120.1(7) . . ?
C1 C2 C3 117.3(6) . . ?
C1 C2 C11 121.4(6) . . ?
C3 C2 C11 121.1(7) . . ?
C4 C3 C2 123.1(8) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C5 C4 C3 117.0(7) . . ?
C5 C4 C7 120.1(7) . . ?
C3 C4 C7 122.9(8) . . ?
C4 C5 C6 121.9(7) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 120.4(8) . . ?
C1 C6 H2 119.8 . . ?
C5 C6 H2 119.8 . . ?
C9A C7 C8A 111(2) . . ?
C10 C7 C4 111.3(11) . . ?
C9A C7 C4 111.7(15) . . ?
C8A C7 C4 114.0(13) . . ?
C10 C7 C8 111.9(14) . . ?
C4 C7 C8 111.8(9) . . ?
C10 C7 C9 107.3(14) . . ?
C4 C7 C9 107.1(11) . . ?
C8 C7 C9 107.1(13) . . ?
C9A C7 C10A 105.6(19) . . ?
C8A C7 C10A 112.6(18) . . ?
C4 C7 C10A 101.3(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C2 C11 N1 114.6(7) . . ?
C2 C11 H11A 108.6 . . ?
N1 C11 H11A 108.6 . . ?
C2 C11 H11B 108.6 . . ?
N1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C15 114.7(5) . . ?
N1 C13 C14 110.7(6) . . ?
C15 C13 C14 111.7(5) . . ?
N1 C13 H13 106.4 . . ?
C15 C13 H13 106.4 . . ?
C14 C13 H13 106.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 117.5(7) . . ?
C16 C15 C13 120.6(7) . . ?
C20 C15 C13 121.9(8) . . ?
C15 C16 C17 121.4(8) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 120.5(10) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 118.7(9) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 120.5(9) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 121.2(9) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 Zn1 118.0(6) . . ?
C22 C21 H21A 107.8 . . ?
Zn1 C21 H21A 107.8 . . ?
C22 C21 H21B 107.8 . . ?
Zn1 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C31 C32 122.3(6) . . ?
O2 C31 C36 119.1(8) . . ?
C32 C31 C36 118.6(7) . . ?
C31 C32 C33 119.9(7) . . ?
C31 C32 C41 121.3(6) . . ?
C33 C32 C41 118.7(7) . . ?
C34 C33 C32 122.2(8) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 117.0(7) . . ?
C33 C34 C37 121.9(9) . . ?
C35 C34 C37 121.0(8) . . ?
C36 C35 C34 121.7(7) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C31 120.6(8) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C38A C37 C40A 121(3) . . ?
C39 C37 C38 105.8(12) . . ?
C39 C37 C40 112.9(13) . . ?
C38 C37 C40 107.9(13) . . ?
C38A C37 C34 109.3(15) . . ?
C40A C37 C34 106(2) . . ?
C39 C37 C34 109.4(11) . . ?
C38 C37 C34 112.8(8) . . ?
C40 C37 C34 108.2(9) . . ?
C38A C37 C39A 109(2) . . ?
C40A C37 C39A 105(3) . . ?
C34 C37 C39A 106.2(14) . . ?
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 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39A H39D 109.0 . . ?
C37 C39A H39E 109.3 . . ?
H39D C39A H39E 109.5 . . ?
C37 C39A H39F 110.1 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
N2 C41 C32 112.5(7) . . ?
N2 C41 H41A 109.1 . . ?
C32 C41 H41A 109.1 . . ?
N2 C41 H41B 109.1 . . ?
C32 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C44 112.3(6) . . ?
C45 C43 N2 116.7(6) . . ?
C44 C43 N2 111.2(6) . . ?
C45 C43 H43 105.2 . . ?
C44 C43 H43 105.2 . . ?
N2 C43 H43 105.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 117.7(7) . . ?
C50 C45 C43 119.8(7) . . ?
C46 C45 C43 122.3(6) . . ?
C47 C46 C45 120.0(8) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 121.7(9) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C49 119.1(8) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C50 C49 C48 120.2(8) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C45 121.1(8) . . ?
C49 C50 H50 119.5 . . ?
C45 C50 H50 119.5 . . ?
C52 C51 Zn2 121.2(7) . . ?
C52 C51 H51A 107.0 . . ?
Zn2 C51 H51A 107.0 . . ?
C52 C51 H51B 107.0 . . ?
Zn2 C51 H51B 107.0 . . ?
H51A C51 H51B 106.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
Zn1 O1 C1 C6 -136.5(6) . . . . ?
Zn2 O1 C1 C6 94.6(8) . . . . ?
Zn1 O1 C1 C2 44.0(9) . . . . ?
Zn2 O1 C1 C2 -84.9(8) . . . . ?
O1 C1 C2 C3 176.2(6) . . . . ?
C6 C1 C2 C3 -3.2(11) . . . . ?
O1 C1 C2 C11 1.6(11) . . . . ?
C6 C1 C2 C11 -177.8(7) . . . . ?
C1 C2 C3 C4 0.0(12) . . . . ?
C11 C2 C3 C4 174.7(8) . . . . ?
C2 C3 C4 C5 1.1(12) . . . . ?
C2 C3 C4 C7 -176.2(9) . . . . ?
C3 C4 C5 C6 0.9(13) . . . . ?
C7 C4 C5 C6 178.3(9) . . . . ?
O1 C1 C6 C5 -174.2(7) . . . . ?
C2 C1 C6 C5 5.2(12) . . . . ?
C4 C5 C6 C1 -4.1(13) . . . . ?
C5 C4 C7 C10 -63.0(17) . . . . ?
C3 C4 C7 C10 114.3(15) . . . . ?
C5 C4 C7 C9A 18(2) . . . . ?
C3 C4 C7 C9A -164.4(19) . . . . ?
C5 C4 C7 C8A 145.1(18) . . . . ?
C3 C4 C7 C8A -38(2) . . . . ?
C5 C4 C7 C8 171.1(13) . . . . ?
C3 C4 C7 C8 -11.7(17) . . . . ?
C5 C4 C7 C9 54.0(14) . . . . ?
C3 C4 C7 C9 -128.8(12) . . . . ?
C5 C4 C7 C10A -93.6(16) . . . . ?
C3 C4 C7 C10A 83.6(16) . . . . ?
C1 C2 C11 N1 -61.2(10) . . . . ?
C3 C2 C11 N1 124.3(7) . . . . ?
C12 N1 C11 C2 -54.5(8) . . . . ?
C13 N1 C11 C2 -179.2(6) . . . . ?
Zn1 N1 C11 C2 60.5(7) . . . . ?
C12 N1 C13 C15 -50.5(9) . . . . ?
C11 N1 C13 C15 72.9(8) . . . . ?
Zn1 N1 C13 C15 -168.1(5) . . . . ?
C12 N1 C13 C14 77.0(7) . . . . ?
C11 N1 C13 C14 -159.6(5) . . . . ?
Zn1 N1 C13 C14 -40.6(6) . . . . ?
N1 C13 C15 C16 -92.9(8) . . . . ?
C14 C13 C15 C16 140.1(7) . . . . ?
N1 C13 C15 C20 87.2(9) . . . . ?
C14 C13 C15 C20 -39.8(9) . . . . ?
C20 C15 C16 C17 1.8(11) . . . . ?
C13 C15 C16 C17 -178.1(7) . . . . ?
C15 C16 C17 C18 -0.7(12) . . . . ?
C16 C17 C18 C19 0.5(13) . . . . ?
C17 C18 C19 C20 -1.4(14) . . . . ?
C16 C15 C20 C19 -2.7(12) . . . . ?
C13 C15 C20 C19 177.2(7) . . . . ?
C18 C19 C20 C15 2.6(14) . . . . ?
Zn2 O2 C31 C32 -40.7(10) . . . . ?
Zn1 O2 C31 C32 84.2(8) . . . . ?
Zn2 O2 C31 C36 140.3(6) . . . . ?
Zn1 O2 C31 C36 -94.8(8) . . . . ?
O2 C31 C32 C33 -176.8(7) . . . . ?
C36 C31 C32 C33 2.2(12) . . . . ?
O2 C31 C32 C41 -0.9(12) . . . . ?
C36 C31 C32 C41 178.1(8) . . . . ?
C31 C32 C33 C34 -1.9(12) . . . . ?
C41 C32 C33 C34 -178.0(7) . . . . ?
C32 C33 C34 C35 0.1(12) . . . . ?
C32 C33 C34 C37 176.1(8) . . . . ?
C33 C34 C35 C36 1.6(13) . . . . ?
C37 C34 C35 C36 -174.5(9) . . . . ?
C34 C35 C36 C31 -1.3(14) . . . . ?
O2 C31 C36 C35 178.5(8) . . . . ?
C32 C31 C36 C35 -0.6(13) . . . . ?
C33 C34 C37 C38A 63(2) . . . . ?
C35 C34 C37 C38A -122(2) . . . . ?
C33 C34 C37 C40A -69(3) . . . . ?
C35 C34 C37 C40A 107(3) . . . . ?
C33 C34 C37 C39 137.1(12) . . . . ?
C35 C34 C37 C39 -47.0(14) . . . . ?
C33 C34 C37 C38 19.7(16) . . . . ?
C35 C34 C37 C38 -164.4(11) . . . . ?
C33 C34 C37 C40 -99.6(13) . . . . ?
C35 C34 C37 C40 76.3(15) . . . . ?
C33 C34 C37 C39A 179.5(16) . . . . ?
C35 C34 C37 C39A -4.6(19) . . . . ?
C42 N2 C41 C32 54.6(8) . . . . ?
C43 N2 C41 C32 174.6(6) . . . . ?
Zn2 N2 C41 C32 -62.1(7) . . . . ?
C31 C32 C41 N2 58.9(10) . . . . ?
C33 C32 C41 N2 -125.1(7) . . . . ?
C42 N2 C43 C45 60.2(8) . . . . ?
C41 N2 C43 C45 -60.0(9) . . . . ?
Zn2 N2 C43 C45 177.0(5) . . . . ?
C42 N2 C43 C44 -169.2(6) . . . . ?
C41 N2 C43 C44 70.5(8) . . . . ?
Zn2 N2 C43 C44 -52.4(7) . . . . ?
C44 C43 C45 C50 130.8(7) . . . . ?
N2 C43 C45 C50 -99.1(8) . . . . ?
C44 C43 C45 C46 -44.6(9) . . . . ?
N2 C43 C45 C46 85.5(8) . . . . ?
C50 C45 C46 C47 -3.1(11) . . . . ?
C43 C45 C46 C47 172.4(7) . . . . ?
C45 C46 C47 C48 1.7(12) . . . . ?
C46 C47 C48 C49 -0.5(12) . . . . ?
C47 C48 C49 C50 0.7(13) . . . . ?
C48 C49 C50 C45 -2.2(12) . . . . ?
C46 C45 C50 C49 3.3(10) . . . . ?
C43 C45 C50 C49 -172.3(7) . . . . ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.086

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SS-Zn
_database_code_depnum_ccdc_archive 'CCDC 1427070'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H62 N2 O2 Zn2'
_chemical_formula_sum            'C44 H62 N2 O2 Zn2'
_chemical_formula_weight         781.69

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.030(2)
_cell_length_b                   10.327(3)
_cell_length_c                   15.279(6)
_cell_angle_alpha                70.36(2)
_cell_angle_beta                 82.48(3)
_cell_angle_gamma                82.65(3)
_cell_volume                     1031.6(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    129(2)
_cell_measurement_reflns_used    4553
_cell_measurement_theta_min      2.9140
_cell_measurement_theta_max      28.4720

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.199
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      129(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            7164
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.844
_diffrn_reflns_theta_max         28.752
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.542
_diffrn_reflns_point_group_measured_fraction_full 0.646
_reflns_number_total             5807
_reflns_number_gt                5382
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.258
_reflns_Friedel_fraction_max     0.222
_reflns_Friedel_fraction_full    0.292

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXL-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+0.4405P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 x determined using 1096 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(9)
_chemical_absolute_configuration rm
_absolute_configuration_of_chiral_atoms 'c13(S); c43(S)'
_refine_ls_number_reflns         5807
_refine_ls_number_parameters     525
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   0.996
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.49371(4) 0.86987(3) 0.85763(2) 0.01943(13) Uani 1 1 d . . . . .
Zn2 Zn 0.48373(4) 0.56360(3) 0.87408(2) 0.01820(13) Uani 1 1 d . . . . .
O1 O 0.6290(5) 0.6845(4) 0.9211(2) 0.0208(9) Uani 1 1 d . . . . .
O2 O 0.3557(5) 0.7491(4) 0.8071(2) 0.0185(8) Uani 1 1 d . . . . .
N1 N 0.3452(6) 0.8838(5) 0.9886(3) 0.0195(10) Uani 1 1 d . . . . .
N2 N 0.6543(6) 0.5467(5) 0.7497(3) 0.0170(9) Uani 1 1 d . . . . .
C1 C 0.6638(7) 0.6425(6) 1.0118(4) 0.0173(11) Uani 1 1 d . . . . .
C2 C 0.5297(8) 0.6659(6) 1.0807(4) 0.0195(11) Uani 1 1 d . . . . .
C3 C 0.5715(8) 0.6157(6) 1.1738(4) 0.0227(12) Uani 1 1 d . . . . .
H3 H 0.4781 0.6338 1.2201 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7445(8) 0.5403(6) 1.2012(4) 0.0235(12) Uani 1 1 d . . . . .
C5 C 0.8783(8) 0.5203(6) 1.1321(4) 0.0240(12) Uani 1 1 d . . . . .
H5 H 1.0000 0.4726 1.1485 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8418(8) 0.5677(6) 1.0380(4) 0.0227(12) Uani 1 1 d . . . . .
H6 H 0.9362 0.5498 0.9920 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7847(9) 0.4763(7) 1.3050(4) 0.0327(14) Uani 1 1 d . . . . .
C8 C 0.6406(17) 0.5365(10) 1.3696(6) 0.047(3) Uani 0.828(13) 1 d . U P A 1
H8A H 0.6543 0.6353 1.3537 0.071 Uiso 0.828(13) 1 calc R U P A 1
H8B H 0.6668 0.4889 1.4347 0.071 Uiso 0.828(13) 1 calc R U P A 1
H8C H 0.5091 0.5237 1.3615 0.071 Uiso 0.828(13) 1 calc R U P A 1
C9 C 0.9887(14) 0.5030(14) 1.3170(6) 0.060(3) Uani 0.828(13) 1 d . . P A 1
H9A H 1.0839 0.4571 1.2816 0.091 Uiso 0.828(13) 1 calc R U P A 1
H9B H 1.0108 0.4664 1.3832 0.091 Uiso 0.828(13) 1 calc R U P A 1
H9C H 1.0014 0.6026 1.2936 0.091 Uiso 0.828(13) 1 calc R U P A 1
C10 C 0.7642(19) 0.3223(10) 1.3361(6) 0.058(3) Uani 0.828(13) 1 d . U P A 1
H10A H 0.6365 0.3072 1.3243 0.087 Uiso 0.828(13) 1 calc R U P A 1
H10B H 0.7793 0.2817 1.4030 0.087 Uiso 0.828(13) 1 calc R U P A 1
H10C H 0.8635 0.2786 1.3011 0.087 Uiso 0.828(13) 1 calc R U P A 1
C8A C 0.747(6) 0.576(4) 1.354(2) 0.044(6) Uani 0.172(13) 1 d . U P A 2
H8D H 0.8447 0.6424 1.3319 0.065 Uiso 0.172(13) 1 calc R U P A 2
H8E H 0.7531 0.5278 1.4213 0.065 Uiso 0.172(13) 1 calc R U P A 2
H8F H 0.6192 0.6243 1.3431 0.065 Uiso 0.172(13) 1 calc R U P A 2
C9A C 0.998(5) 0.413(4) 1.312(2) 0.043(8) Uani 0.172(13) 1 d . U P A 2
H9D H 1.0843 0.4835 1.2768 0.065 Uiso 0.172(13) 1 calc R U P A 2
H9E H 1.0180 0.3360 1.2870 0.065 Uiso 0.172(13) 1 calc R U P A 2
H9F H 1.0247 0.3786 1.3780 0.065 Uiso 0.172(13) 1 calc R U P A 2
C10A C 0.639(7) 0.352(5) 1.343(3) 0.060(7) Uani 0.172(13) 1 d . U P A 2
H10D H 0.6523 0.3016 1.4090 0.089 Uiso 0.172(13) 1 calc R U P A 2
H10E H 0.6728 0.2877 1.3069 0.089 Uiso 0.172(13) 1 calc R U P A 2
H10F H 0.5057 0.3914 1.3348 0.089 Uiso 0.172(13) 1 calc R U P A 2
C11 C 0.3338(7) 0.7429(6) 1.0566(4) 0.0202(12) Uani 1 1 d . . . . .
H11A H 0.2639 0.6888 1.0307 0.024 Uiso 1 1 calc R U . . .
H11B H 0.2582 0.7493 1.1146 0.024 Uiso 1 1 calc R U . . .
C12 C 0.4639(7) 0.9620(6) 1.0232(4) 0.0231(11) Uani 1 1 d . . . . .
H12A H 0.5964 0.9186 1.0258 0.035 Uiso 1 1 calc R U . . .
H12B H 0.4102 0.9616 1.0857 0.035 Uiso 1 1 calc R U . . .
H12C H 0.4636 1.0574 0.9808 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1499(7) 0.9644(6) 0.9710(4) 0.0237(12) Uani 1 1 d . . . . .
H13 H 0.1779 1.0578 0.9269 0.028 Uiso 1 1 calc R U . . .
C14 C 0.0351(5) 0.9044(5) 0.9189(3) 0.0364(10) Uani 1 1 d . . . . .
H14A H 0.1114 0.8990 0.8616 0.055 Uiso 1 1 calc R U . . .
H14B H -0.0843 0.9637 0.9030 0.055 Uiso 1 1 calc R U . . .
H14C H 0.0038 0.8117 0.9585 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0338(6) 0.9902(6) 1.0552(3) 0.0176(10) Uani 1 1 d . . . . .
C16 C -0.0876(8) 0.8940(6) 1.1162(4) 0.0211(12) Uani 1 1 d . . . . .
H16 H -0.0882 0.8063 1.1088 0.025 Uiso 1 1 calc R U . . .
C17 C -0.2060(8) 0.9262(6) 1.1867(4) 0.0235(12) Uani 1 1 d . . . . .
H17 H -0.2852 0.8594 1.2285 0.028 Uiso 1 1 calc R U . . .
C18 C -0.2110(8) 1.0540(7) 1.1971(4) 0.0275(12) Uani 1 1 d . . . . .
H18 H -0.2964 1.0770 1.2443 0.033 Uiso 1 1 calc R U . . .
C19 C -0.0902(9) 1.1479(6) 1.1381(4) 0.0305(12) Uani 1 1 d . . . . .
H19 H -0.0913 1.2356 1.1457 0.037 Uiso 1 1 calc R U . . .
C20 C 0.0315(7) 1.1176(5) 1.0686(3) 0.0228(10) Uani 1 1 d . . . . .
H20 H 0.1148 1.1836 1.0293 0.027 Uiso 1 1 calc R U . . .
C21 C 0.5605(8) 1.0540(6) 0.7740(4) 0.0390(14) Uani 1 1 d . . . . .
H21A H 0.4523 1.1217 0.7821 0.047 Uiso 1 1 calc R U . . .
H21B H 0.6739 1.0761 0.7967 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6041(9) 1.0787(6) 0.6724(4) 0.0430(15) Uani 1 1 d . . . . .
H22A H 0.6295 1.1753 0.6408 0.065 Uiso 1 1 calc R U . . .
H22B H 0.4937 1.0586 0.6475 0.065 Uiso 1 1 calc R U . . .
H22C H 0.7178 1.0184 0.6616 0.065 Uiso 1 1 calc R U . . .
C31 C 0.3238(8) 0.7886(6) 0.7151(4) 0.0201(12) Uani 1 1 d . . . . .
C32 C 0.4660(7) 0.7574(6) 0.6496(4) 0.0163(10) Uani 1 1 d . . . . .
C33 C 0.4299(7) 0.8049(6) 0.5557(4) 0.0204(11) Uani 1 1 d . . . . .
H33 H 0.5269 0.7853 0.5112 0.024 Uiso 1 1 calc R U . . .
C34 C 0.2579(8) 0.8798(6) 0.5241(4) 0.0221(11) Uani 1 1 d . . . . .
C35 C 0.1207(8) 0.9052(6) 0.5920(4) 0.0244(13) Uani 1 1 d . . . . .
H35 H 0.0027 0.9573 0.5735 0.029 Uiso 1 1 calc R U . . .
C36 C 0.1505(7) 0.8572(6) 0.6855(4) 0.0188(11) Uani 1 1 d . . . . .
H36 H 0.0499 0.8716 0.7301 0.023 Uiso 1 1 calc R U . . .
C37 C 0.2219(9) 0.9385(7) 0.4210(4) 0.0347(15) Uani 1 1 d . . . . .
C38 C 0.383(3) 0.882(2) 0.3583(16) 0.036(4) Uani 0.55(3) 1 d . U P B 1
H38A H 0.5047 0.9194 0.3582 0.054 Uiso 0.55(3) 1 calc R U P B 1
H38B H 0.3461 0.9115 0.2944 0.054 Uiso 0.55(3) 1 calc R U P B 1
H38C H 0.3990 0.7814 0.3831 0.054 Uiso 0.55(3) 1 calc R U P B 1
C39 C 0.014(3) 0.890(3) 0.4121(14) 0.050(4) Uani 0.55(3) 1 d . U P B 1
H39A H 0.0193 0.7885 0.4359 0.076 Uiso 0.55(3) 1 calc R U P B 1
H39B H -0.0123 0.9225 0.3465 0.076 Uiso 0.55(3) 1 calc R U P B 1
H39C H -0.0880 0.9283 0.4486 0.076 Uiso 0.55(3) 1 calc R U P B 1
C40 C 0.205(4) 1.088(2) 0.3874(13) 0.056(4) Uani 0.55(3) 1 d . U P B 1
H40A H 0.1004 1.1231 0.4252 0.083 Uiso 0.55(3) 1 calc R U P B 1
H40B H 0.1762 1.1216 0.3220 0.083 Uiso 0.55(3) 1 calc R U P B 1
H40C H 0.3262 1.1215 0.3924 0.083 Uiso 0.55(3) 1 calc R U P B 1
C38A C 0.329(4) 0.859(3) 0.363(2) 0.042(5) Uani 0.45(3) 1 d . U P B 2
H38D H 0.4677 0.8611 0.3636 0.063 Uiso 0.45(3) 1 calc R U P B 2
H38E H 0.2947 0.9012 0.2982 0.063 Uiso 0.45(3) 1 calc R U P B 2
H38F H 0.2955 0.7638 0.3870 0.063 Uiso 0.45(3) 1 calc R U P B 2
C39A C 0.030(4) 0.948(3) 0.4047(19) 0.058(5) Uani 0.45(3) 1 d . U P B 2
H39D H -0.0194 0.8570 0.4326 0.088 Uiso 0.45(3) 1 calc R U P B 2
H39E H 0.0191 0.9807 0.3373 0.088 Uiso 0.45(3) 1 calc R U P B 2
H39F H -0.0459 1.0131 0.4327 0.088 Uiso 0.45(3) 1 calc R U P B 2
C40A C 0.289(4) 1.097(3) 0.3883(17) 0.049(5) Uani 0.45(3) 1 d . U P B 2
H40D H 0.2133 1.1474 0.4271 0.073 Uiso 0.45(3) 1 calc R U P B 2
H40E H 0.2660 1.1442 0.3227 0.073 Uiso 0.45(3) 1 calc R U P B 2
H40F H 0.4258 1.0928 0.3956 0.073 Uiso 0.45(3) 1 calc R U P B 2
C41 C 0.6610(7) 0.6886(6) 0.6775(4) 0.0200(12) Uani 1 1 d . . . . .
H41A H 0.7228 0.7480 0.7025 0.024 Uiso 1 1 calc R U . . .
H41B H 0.7423 0.6808 0.6212 0.024 Uiso 1 1 calc R U . . .
C42 C 0.5541(7) 0.4576(6) 0.7165(4) 0.0224(11) Uani 1 1 d . . . . .
H42A H 0.5610 0.3637 0.7612 0.034 Uiso 1 1 calc R U . . .
H42B H 0.6159 0.4559 0.6555 0.034 Uiso 1 1 calc R U . . .
H42C H 0.4189 0.4939 0.7107 0.034 Uiso 1 1 calc R U . . .
C43 C 0.8576(7) 0.4871(5) 0.7715(3) 0.0192(10) Uani 1 1 d . . . . .
H43 H 0.9237 0.5625 0.7788 0.023 Uiso 1 1 calc R U . . .
C44 C 0.8560(5) 0.3712(4) 0.8647(2) 0.0253(8) Uani 1 1 d . . . . .
H44A H 0.8051 0.4087 0.9150 0.038 Uiso 1 1 calc R U . . .
H44B H 0.9876 0.3288 0.8751 0.038 Uiso 1 1 calc R U . . .
H44C H 0.7744 0.3014 0.8642 0.038 Uiso 1 1 calc R U . . .
C45 C 0.9766(7) 0.4425(5) 0.6935(3) 0.0187(10) Uani 1 1 d . . . . .
C46 C 1.0893(8) 0.5336(7) 0.6253(4) 0.0241(13) Uani 1 1 d . . . . .
H46 H 1.0878 0.6256 0.6256 0.029 Uiso 1 1 calc R U . . .
C47 C 1.2047(8) 0.4932(7) 0.5562(4) 0.0293(13) Uani 1 1 d . . . . .
H47 H 1.2827 0.5570 0.5107 0.035 Uiso 1 1 calc R U . . .
C48 C 1.2067(9) 0.3618(7) 0.5535(4) 0.0323(14) Uani 1 1 d . . . . .
H48 H 1.2855 0.3344 0.5061 0.039 Uiso 1 1 calc R U . . .
C49 C 1.0936(9) 0.2694(6) 0.6199(4) 0.0373(15) Uani 1 1 d . . . . .
H49 H 1.0933 0.1782 0.6183 0.045 Uiso 1 1 calc R U . . .
C50 C 0.9801(7) 0.3106(6) 0.6890(4) 0.0311(12) Uani 1 1 d . . . . .
H50 H 0.9028 0.2464 0.7345 0.037 Uiso 1 1 calc R U . . .
C51 C 0.3570(6) 0.4006(5) 0.9599(3) 0.0223(10) Uani 1 1 d . . . . .
H51A H 0.2174 0.4283 0.9680 0.027 Uiso 1 1 calc R U . . .
H51B H 0.3721 0.3290 0.9291 0.027 Uiso 1 1 calc R U . . .
C52 C 0.4279(9) 0.3346(7) 1.0568(4) 0.0462(17) Uani 1 1 d . . . . .
H52A H 0.3546 0.2557 1.0922 0.069 Uiso 1 1 calc R U . . .
H52B H 0.4096 0.4027 1.0897 0.069 Uiso 1 1 calc R U . . .
H52C H 0.5650 0.3031 1.0506 0.069 Uiso 1 1 calc R U . . .


_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 C21 1.977(6) . ?
Zn1 O1 2.009(4) . ?
Zn1 O2 2.062(4) . ?
Zn1 N1 2.173(5) . ?
Zn1 Zn2 3.0967(10) . ?
Zn2 C51 1.986(5) . ?
Zn2 O2 2.002(4) . ?
Zn2 O1 2.059(4) . ?
Zn2 N2 2.157(5) . ?
O1 C1 1.352(6) . ?
O2 C31 1.366(6) . ?
N1 C11 1.482(7) . ?
N1 C12 1.484(7) . ?
N1 C13 1.518(6) . ?
N2 C42 1.475(7) . ?
N2 C41 1.512(7) . ?
N2 C43 1.515(6) . ?
C1 C2 1.382(8) . ?
C1 C6 1.414(7) . ?
C2 C3 1.397(7) . ?
C2 C11 1.523(7) . ?
C3 C4 1.390(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(8) . ?
C4 C7 1.549(8) . ?
C5 C6 1.401(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8A 1.44(4) . ?
C7 C10 1.520(11) . ?
C7 C9 1.540(11) . ?
C7 C8 1.541(10) . ?
C7 C9A 1.56(3) . ?
C7 C10A 1.65(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A H9D 0.9800 . ?
C9A H9E 0.9800 . ?
C9A H9F 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.514(7) . ?
C13 C14 1.515(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.396(7) . ?
C15 C16 1.404(8) . ?
C16 C17 1.378(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.369(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.483(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 C36 1.378(7) . ?
C31 C32 1.406(8) . ?
C32 C33 1.398(7) . ?
C32 C41 1.505(6) . ?
C33 C34 1.399(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(8) . ?
C34 C37 1.528(8) . ?
C35 C36 1.381(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C39A 1.39(3) . ?
C37 C40 1.45(2) . ?
C37 C38A 1.48(3) . ?
C37 C38 1.57(2) . ?
C37 C39 1.64(2) . ?
C37 C40A 1.65(3) . ?
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 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.522(6) . ?
C43 C45 1.529(7) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.384(8) . ?
C45 C50 1.384(8) . ?
C46 C47 1.390(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.370(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.380(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(8) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.527(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C21 Zn1 O1 138.5(2) . . ?
C21 Zn1 O2 119.3(2) . . ?
O1 Zn1 O2 80.63(15) . . ?
C21 Zn1 N1 110.5(2) . . ?
O1 Zn1 N1 92.35(16) . . ?
O2 Zn1 N1 110.76(16) . . ?
C21 Zn1 Zn2 145.26(18) . . ?
O1 Zn1 Zn2 41.02(11) . . ?
O2 Zn1 Zn2 39.65(10) . . ?
N1 Zn1 Zn2 103.97(14) . . ?
C51 Zn2 O2 127.15(17) . . ?
C51 Zn2 O1 122.51(18) . . ?
O2 Zn2 O1 80.86(15) . . ?
C51 Zn2 N2 119.1(2) . . ?
O2 Zn2 N2 93.37(15) . . ?
O1 Zn2 N2 105.27(16) . . ?
C51 Zn2 Zn1 137.24(16) . . ?
O2 Zn2 Zn1 41.07(10) . . ?
O1 Zn2 Zn1 39.82(10) . . ?
N2 Zn2 Zn1 103.58(13) . . ?
C1 O1 Zn1 122.6(3) . . ?
C1 O1 Zn2 119.5(3) . . ?
Zn1 O1 Zn2 99.16(14) . . ?
C31 O2 Zn2 122.6(3) . . ?
C31 O2 Zn1 121.3(3) . . ?
Zn2 O2 Zn1 99.28(14) . . ?
C11 N1 C12 109.3(4) . . ?
C11 N1 C13 113.5(4) . . ?
C12 N1 C13 108.6(4) . . ?
C11 N1 Zn1 109.1(3) . . ?
C12 N1 Zn1 106.6(3) . . ?
C13 N1 Zn1 109.5(3) . . ?
C42 N2 C41 110.2(4) . . ?
C42 N2 C43 112.2(4) . . ?
C41 N2 C43 109.1(4) . . ?
C42 N2 Zn2 105.9(3) . . ?
C41 N2 Zn2 109.1(3) . . ?
C43 N2 Zn2 110.3(3) . . ?
O1 C1 C2 122.6(5) . . ?
O1 C1 C6 118.9(5) . . ?
C2 C1 C6 118.5(5) . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 C11 120.6(5) . . ?
C3 C2 C11 119.4(5) . . ?
C4 C3 C2 122.5(5) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C5 C4 C3 117.1(5) . . ?
C5 C4 C7 120.5(5) . . ?
C3 C4 C7 122.3(5) . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.7(5) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C10 C7 C9 110.6(7) . . ?
C10 C7 C8 107.1(7) . . ?
C9 C7 C8 108.0(7) . . ?
C8A C7 C4 112.5(13) . . ?
C10 C7 C4 108.6(6) . . ?
C9 C7 C4 109.9(6) . . ?
C8 C7 C4 112.5(5) . . ?
C8A C7 C9A 109.4(17) . . ?
C4 C7 C9A 110.0(12) . . ?
C8A C7 C10A 114(2) . . ?
C4 C7 C10A 101.5(16) . . ?
C9A C7 C10A 110(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8A H8D 109.5 . . ?
C7 C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C7 C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C7 C9A H9D 109.5 . . ?
C7 C9A H9E 109.5 . . ?
H9D C9A H9E 109.5 . . ?
C7 C9A H9F 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N1 C11 C2 113.7(5) . . ?
N1 C11 H11A 108.8 . . ?
C2 C11 H11A 108.8 . . ?
N1 C11 H11B 108.8 . . ?
C2 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 112.6(4) . . ?
C15 C13 N1 115.7(4) . . ?
C14 C13 N1 111.3(4) . . ?
C15 C13 H13 105.4 . . ?
C14 C13 H13 105.4 . . ?
N1 C13 H13 105.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.2(5) . . ?
C20 C15 C13 119.8(5) . . ?
C16 C15 C13 121.7(5) . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.8(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 118.9(6) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 121.4(6) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C15 120.3(5) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C22 C21 Zn1 119.7(4) . . ?
C22 C21 H21A 107.4 . . ?
Zn1 C21 H21A 107.4 . . ?
C22 C21 H21B 107.4 . . ?
Zn1 C21 H21B 107.4 . . ?
H21A C21 H21B 106.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C31 C36 120.5(5) . . ?
O2 C31 C32 120.4(4) . . ?
C36 C31 C32 119.1(5) . . ?
C33 C32 C31 118.3(4) . . ?
C33 C32 C41 120.1(5) . . ?
C31 C32 C41 121.2(5) . . ?
C32 C33 C34 123.1(5) . . ?
C32 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C35 C34 C33 116.1(5) . . ?
C35 C34 C37 120.5(5) . . ?
C33 C34 C37 123.3(5) . . ?
C36 C35 C34 122.1(5) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C31 C36 C35 121.0(5) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C39A C37 C38A 105.5(17) . . ?
C39A C37 C34 114.2(13) . . ?
C40 C37 C34 112.1(9) . . ?
C38A C37 C34 114.3(12) . . ?
C40 C37 C38 109.7(12) . . ?
C34 C37 C38 111.7(9) . . ?
C40 C37 C39 107.2(10) . . ?
C34 C37 C39 106.8(9) . . ?
C38 C37 C39 109.1(12) . . ?
C39A C37 C40A 107.9(13) . . ?
C38A C37 C40A 111.2(13) . . ?
C34 C37 C40A 103.7(10) . . ?
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 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C32 C41 N2 113.7(5) . . ?
C32 C41 H41A 108.8 . . ?
N2 C41 H41A 108.8 . . ?
C32 C41 H41B 108.8 . . ?
N2 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 C44 110.7(4) . . ?
N2 C43 C45 114.0(4) . . ?
C44 C43 C45 111.9(4) . . ?
N2 C43 H43 106.6 . . ?
C44 C43 H43 106.6 . . ?
C45 C43 H43 106.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 117.4(5) . . ?
C46 C45 C43 120.5(5) . . ?
C50 C45 C43 122.2(5) . . ?
C45 C46 C47 121.3(6) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 120.4(6) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 119.6(6) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C50 119.5(6) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C45 C50 C49 121.9(5) . . ?
C45 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C52 C51 Zn2 117.3(4) . . ?
C52 C51 H51A 108.0 . . ?
Zn2 C51 H51A 108.0 . . ?
C52 C51 H51B 108.0 . . ?
Zn2 C51 H51B 108.0 . . ?
H51A C51 H51B 107.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
Zn1 O1 C1 C2 41.6(7) . . . . ?
Zn2 O1 C1 C2 -83.8(6) . . . . ?
Zn1 O1 C1 C6 -140.4(5) . . . . ?
Zn2 O1 C1 C6 94.1(5) . . . . ?
O1 C1 C2 C3 177.8(5) . . . . ?
C6 C1 C2 C3 -0.2(9) . . . . ?
O1 C1 C2 C11 -0.6(9) . . . . ?
C6 C1 C2 C11 -178.5(6) . . . . ?
C1 C2 C3 C4 -0.7(9) . . . . ?
C11 C2 C3 C4 177.6(6) . . . . ?
C2 C3 C4 C5 2.2(9) . . . . ?
C2 C3 C4 C7 -175.7(6) . . . . ?
C3 C4 C5 C6 -2.7(10) . . . . ?
C7 C4 C5 C6 175.2(6) . . . . ?
C4 C5 C6 C1 1.9(10) . . . . ?
O1 C1 C6 C5 -178.4(5) . . . . ?
C2 C1 C6 C5 -0.3(9) . . . . ?
C5 C4 C7 C8A 131(2) . . . . ?
C3 C4 C7 C8A -52(2) . . . . ?
C5 C4 C7 C10 -74.5(9) . . . . ?
C3 C4 C7 C10 103.2(8) . . . . ?
C5 C4 C7 C9 46.6(9) . . . . ?
C3 C4 C7 C9 -135.6(8) . . . . ?
C5 C4 C7 C8 167.0(8) . . . . ?
C3 C4 C7 C8 -15.2(10) . . . . ?
C5 C4 C7 C9A 8.4(17) . . . . ?
C3 C4 C7 C9A -173.8(16) . . . . ?
C5 C4 C7 C10A -107.5(19) . . . . ?
C3 C4 C7 C10A 70(2) . . . . ?
C12 N1 C11 C2 -53.8(6) . . . . ?
C13 N1 C11 C2 -175.1(4) . . . . ?
Zn1 N1 C11 C2 62.4(5) . . . . ?
C1 C2 C11 N1 -58.7(8) . . . . ?
C3 C2 C11 N1 123.0(6) . . . . ?
C11 N1 C13 C15 61.3(6) . . . . ?
C12 N1 C13 C15 -60.4(6) . . . . ?
Zn1 N1 C13 C15 -176.5(4) . . . . ?
C11 N1 C13 C14 -68.9(6) . . . . ?
C12 N1 C13 C14 169.4(4) . . . . ?
Zn1 N1 C13 C14 53.4(5) . . . . ?
C14 C13 C15 C20 -130.9(4) . . . . ?
N1 C13 C15 C20 99.6(6) . . . . ?
C14 C13 C15 C16 42.8(6) . . . . ?
N1 C13 C15 C16 -86.7(6) . . . . ?
C20 C15 C16 C17 0.4(7) . . . . ?
C13 C15 C16 C17 -173.4(5) . . . . ?
C15 C16 C17 C18 1.6(8) . . . . ?
C16 C17 C18 C19 -2.4(8) . . . . ?
C17 C18 C19 C20 1.2(8) . . . . ?
C18 C19 C20 C15 0.9(7) . . . . ?
C16 C15 C20 C19 -1.7(7) . . . . ?
C13 C15 C20 C19 172.3(4) . . . . ?
Zn2 O2 C31 C36 137.0(5) . . . . ?
Zn1 O2 C31 C36 -95.3(6) . . . . ?
Zn2 O2 C31 C32 -41.7(7) . . . . ?
Zn1 O2 C31 C32 86.0(6) . . . . ?
O2 C31 C32 C33 -177.4(5) . . . . ?
C36 C31 C32 C33 3.9(9) . . . . ?
O2 C31 C32 C41 -4.2(9) . . . . ?
C36 C31 C32 C41 177.1(6) . . . . ?
C31 C32 C33 C34 -1.2(9) . . . . ?
C41 C32 C33 C34 -174.5(6) . . . . ?
C32 C33 C34 C35 -0.2(9) . . . . ?
C32 C33 C34 C37 176.6(6) . . . . ?
C33 C34 C35 C36 -1.2(9) . . . . ?
C37 C34 C35 C36 -178.1(6) . . . . ?
O2 C31 C36 C35 176.0(5) . . . . ?
C32 C31 C36 C35 -5.3(9) . . . . ?
C34 C35 C36 C31 4.1(10) . . . . ?
C35 C34 C37 C39A -33.1(18) . . . . ?
C33 C34 C37 C39A 150.2(17) . . . . ?
C35 C34 C37 C40 63.3(14) . . . . ?
C33 C34 C37 C40 -113.3(13) . . . . ?
C35 C34 C37 C38A -154.8(13) . . . . ?
C33 C34 C37 C38A 28.6(15) . . . . ?
C35 C34 C37 C38 -173.1(11) . . . . ?
C33 C34 C37 C38 10.3(13) . . . . ?
C35 C34 C37 C39 -53.8(11) . . . . ?
C33 C34 C37 C39 129.5(10) . . . . ?
C35 C34 C37 C40A 84.0(12) . . . . ?
C33 C34 C37 C40A -92.7(12) . . . . ?
C33 C32 C41 N2 -124.9(6) . . . . ?
C31 C32 C41 N2 62.0(7) . . . . ?
C42 N2 C41 C32 55.7(6) . . . . ?
C43 N2 C41 C32 179.3(4) . . . . ?
Zn2 N2 C41 C32 -60.1(5) . . . . ?
C42 N2 C43 C44 -77.3(5) . . . . ?
C41 N2 C43 C44 160.3(4) . . . . ?
Zn2 N2 C43 C44 40.5(5) . . . . ?
C42 N2 C43 C45 49.9(6) . . . . ?
C41 N2 C43 C45 -72.6(6) . . . . ?
Zn2 N2 C43 C45 167.6(4) . . . . ?
N2 C43 C45 C46 91.5(6) . . . . ?
C44 C43 C45 C46 -141.9(4) . . . . ?
N2 C43 C45 C50 -89.9(6) . . . . ?
C44 C43 C45 C50 36.7(6) . . . . ?
C50 C45 C46 C47 -1.4(7) . . . . ?
C43 C45 C46 C47 177.2(5) . . . . ?
C45 C46 C47 C48 1.1(8) . . . . ?
C46 C47 C48 C49 -0.1(8) . . . . ?
C47 C48 C49 C50 -0.4(9) . . . . ?
C46 C45 C50 C49 0.8(7) . . . . ?
C43 C45 C50 C49 -177.8(5) . . . . ?
C48 C49 C50 C45 0.1(8) . . . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.053

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RCy-Zn
_database_code_depnum_ccdc_archive 'CCDC 1427071'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H64 N2 O2 Zn2'
_chemical_formula_sum            'C42 H64 N2 O2 Zn2'
_chemical_formula_weight         759.69

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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.914(4)
_cell_length_b                   10.463(3)
_cell_length_c                   14.174(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.27(3)
_cell_angle_gamma                90
_cell_volume                     2016.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11205
_cell_measurement_theta_min      3.1875
_cell_measurement_theta_max      69.9714

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.721
_shelx_estimated_absorpt_T_min   0.480
_shelx_estimated_absorpt_T_max   0.725
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Goniometer Xcalibur, detector: Onyx'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1956
_diffrn_reflns_number            10651
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.191
_diffrn_reflns_theta_max         70.165
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.690
_diffrn_reflns_point_group_measured_fraction_full 0.692
_reflns_number_total             5285
_reflns_number_gt                5176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.307
_reflns_Friedel_fraction_max     0.344
_reflns_Friedel_fraction_full    0.346

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_structure_solution    'SHELXL-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1103P)²+0.5285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration rm
_absolute_configuration_of_chiral_atoms c13(R)
_refine_ls_number_reflns         5285
_refine_ls_number_parameters     475
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_restrained_S_all      1.206
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.30578(4) 0.36477(6) 0.52429(4) 0.0202(2) Uani 1 1 d . . . . .
Zn2 Zn 0.24797(4) 0.63777(6) 0.45872(4) 0.01968(19) Uani 1 1 d . . . . .
O1 O 0.1960(2) 0.4914(4) 0.5286(2) 0.0175(7) Uani 1 1 d . . . . .
O2 O 0.3561(2) 0.5104(3) 0.4513(2) 0.0178(7) Uani 1 1 d . . . . .
N1 N 0.3912(3) 0.4193(4) 0.6645(3) 0.0179(8) Uani 1 1 d . . . . .
N2 N 0.1737(3) 0.6061(5) 0.3113(3) 0.0207(9) Uani 1 1 d . . . . .
C1 C 0.1700(3) 0.5098(5) 0.6145(3) 0.0179(9) Uani 1 1 d . . . . .
C2 C 0.2418(4) 0.5287(6) 0.6999(3) 0.0225(10) Uani 1 1 d . . . . .
C3 C 0.2123(4) 0.5464(7) 0.7870(3) 0.0283(12) Uani 1 1 d . . . . .
H3 H 0.2612 0.5556 0.8446 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1125(4) 0.5510(7) 0.7924(3) 0.0280(12) Uani 1 1 d . . . . .
C5 C 0.0438(4) 0.5321(6) 0.7076(4) 0.0274(11) Uani 1 1 d . . . . .
H5 H -0.0241 0.5313 0.7091 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0718(4) 0.5143(5) 0.6206(3) 0.0203(10) Uani 1 1 d . . . . .
H6 H 0.0225 0.5048 0.5633 0.024 Uiso 1 1 calc R U . . .
C7 C 0.0833(4) 0.5692(9) 0.8903(4) 0.0437(18) Uani 1 1 d . . . . .
C8 C 0.1173(9) 0.4442(15) 0.9515(6) 0.067(4) Uani 0.800(16) 1 d . . P A 1
H8A H 0.0839 0.3697 0.9176 0.101 Uiso 0.800(16) 1 calc R U P A 1
H8B H 0.1002 0.4518 1.0149 0.101 Uiso 0.800(16) 1 calc R U P A 1
H8C H 0.1886 0.4340 0.9599 0.101 Uiso 0.800(16) 1 calc R U P A 1
C9 C 0.1415(8) 0.6780(14) 0.9460(7) 0.054(3) Uani 0.800(16) 1 d . . P A 1
H9A H 0.2119 0.6594 0.9561 0.081 Uiso 0.800(16) 1 calc R U P A 1
H9B H 0.1231 0.6874 1.0086 0.081 Uiso 0.800(16) 1 calc R U P A 1
H9C H 0.1269 0.7575 0.9092 0.081 Uiso 0.800(16) 1 calc R U P A 1
C10 C -0.0246(7) 0.585(2) 0.8810(7) 0.085(7) Uani 0.800(16) 1 d . . P A 1
H10A H -0.0477 0.6575 0.8381 0.128 Uiso 0.800(16) 1 calc R U P A 1
H10B H -0.0386 0.6019 0.9448 0.128 Uiso 0.800(16) 1 calc R U P A 1
H10C H -0.0586 0.5072 0.8541 0.128 Uiso 0.800(16) 1 calc R U P A 1
C8A C 0.007(3) 0.469(5) 0.899(2) 0.046(9) Uani 0.200(16) 1 d . U P A 2
H8D H -0.0498 0.4773 0.8454 0.069 Uiso 0.200(16) 1 calc R U P A 2
H8E H -0.0143 0.4811 0.9605 0.069 Uiso 0.200(16) 1 calc R U P A 2
H8F H 0.0357 0.3835 0.8984 0.069 Uiso 0.200(16) 1 calc R U P A 2
C9A C 0.153(3) 0.596(4) 0.969(2) 0.035(8) Uani 0.200(16) 1 d . U P A 2
H9D H 0.1927 0.5199 0.9896 0.053 Uiso 0.200(16) 1 calc R U P A 2
H9E H 0.1217 0.6242 1.0215 0.053 Uiso 0.200(16) 1 calc R U P A 2
H9F H 0.1954 0.6648 0.9541 0.053 Uiso 0.200(16) 1 calc R U P A 2
C10A C 0.008(3) 0.694(5) 0.874(2) 0.049(9) Uani 0.200(16) 1 d . U P A 2
H10D H -0.0237 0.7018 0.9285 0.074 Uiso 0.200(16) 1 calc R U P A 2
H10E H -0.0416 0.6819 0.8141 0.074 Uiso 0.200(16) 1 calc R U P A 2
H10F H 0.0462 0.7716 0.8682 0.074 Uiso 0.200(16) 1 calc R U P A 2
C11 C 0.3496(3) 0.5395(6) 0.6963(3) 0.0229(10) Uani 1 1 d . . . B 2
H11A H 0.3576 0.6094 0.6515 0.027 Uiso 1 1 calc R U . B 2
H11B H 0.3876 0.5628 0.7613 0.027 Uiso 1 1 calc R U . B 2
C12 C 0.3839(4) 0.3149(6) 0.7334(3) 0.0250(11) Uani 1 1 d . . . C 2
H12A H 0.3145 0.2945 0.7301 0.038 Uiso 1 1 calc R U . C 2
H12B H 0.4144 0.3423 0.7991 0.038 Uiso 1 1 calc R U . C 2
H12C H 0.4179 0.2389 0.7167 0.038 Uiso 1 1 calc R U . C 2
C13 C 0.4953(4) 0.4423(6) 0.6537(3) 0.0234(11) Uani 1 1 d . . . D 2
H13 H 0.4922 0.5150 0.6074 0.028 Uiso 1 1 calc R U . D 2
C14 C 0.5335(4) 0.3276(6) 0.6061(3) 0.0256(11) Uani 1 1 d . . . D 2
H14A H 0.5363 0.2526 0.6481 0.038 Uiso 1 1 calc R U . D 2
H14B H 0.5995 0.3463 0.5958 0.038 Uiso 1 1 calc R U . D 2
H14C H 0.4891 0.3100 0.5439 0.038 Uiso 1 1 calc R U . D 2
C15 C 0.5685(3) 0.4810(6) 0.7439(3) 0.0247(11) Uani 1 1 d . . . D 2
C16 C 0.6004(4) 0.6079(5) 0.7563(4) 0.0255(11) Uani 1 1 d . . . D 2
H16 H 0.5706 0.6706 0.7110 0.031 Uiso 1 1 calc R U . D 2
C17 C 0.6746(4) 0.6441(8) 0.8334(4) 0.0348(13) Uani 1 1 d . . . D 2
H17 H 0.6958 0.7306 0.8402 0.042 Uiso 1 1 calc R U . D 2
C18 C 0.7176(4) 0.5536(8) 0.9001(4) 0.0360(14) Uani 1 1 d . . . D 2
H18 H 0.7690 0.5775 0.9526 0.043 Uiso 1 1 calc R U . D 2
C19 C 0.6860(4) 0.4291(7) 0.8907(4) 0.0308(13) Uani 1 1 d . . . D 2
H19 H 0.7154 0.3679 0.9376 0.037 Uiso 1 1 calc R U . D 2
C20 C 0.6123(4) 0.3910(6) 0.8142(3) 0.0279(11) Uani 1 1 d . . . D 2
H20 H 0.5912 0.3044 0.8091 0.034 Uiso 1 1 calc R U . D 2
C21 C 0.2894(4) 0.1832(5) 0.4821(4) 0.0260(11) Uani 1 1 d . . . E 2
H21A H 0.3491 0.1564 0.4599 0.031 Uiso 1 1 calc R U . E 2
H21B H 0.2848 0.1300 0.5387 0.031 Uiso 1 1 calc R U . E 2
C22 C 0.1997(5) 0.1556(7) 0.4015(4) 0.0380(14) Uani 1 1 d . . . E 2
H22A H 0.2083 0.1963 0.3416 0.057 Uiso 1 1 calc R U . E 2
H22B H 0.1405 0.1897 0.4196 0.057 Uiso 1 1 calc R U . E 2
H22C H 0.1927 0.0630 0.3917 0.057 Uiso 1 1 calc R U . E 2
C31 C 0.3899(4) 0.4974(5) 0.3689(3) 0.0184(9) Uani 1 1 d . . . F 2
C32 C 0.3245(4) 0.4948(6) 0.2791(3) 0.0220(10) Uani 1 1 d . . . F 2
C33 C 0.3622(4) 0.4829(6) 0.1956(3) 0.0234(10) Uani 1 1 d . . . F 2
H33 H 0.3176 0.4830 0.1348 0.028 Uiso 1 1 calc R U . F 2
C34 C 0.4625(4) 0.4708(6) 0.1976(3) 0.0249(11) Uani 1 1 d . . . F 2
C35 C 0.5259(4) 0.4721(6) 0.2889(3) 0.0232(10) Uani 1 1 d . . . F 2
H35 H 0.5946 0.4631 0.2935 0.028 Uiso 1 1 calc R U . F 2
C36 C 0.4903(4) 0.4863(5) 0.3727(3) 0.0208(10) Uani 1 1 d . . . F 2
H36 H 0.5351 0.4884 0.4334 0.025 Uiso 1 1 calc R U . F 2
C37 C 0.5055(4) 0.4536(6) 0.1070(3) 0.0264(11) Uani 1 1 d . . . F 2
C38 C 0.4259(5) 0.4506(8) 0.0147(4) 0.0389(15) Uani 1 1 d . . . F 2
H38A H 0.3798 0.3809 0.0183 0.058 Uiso 1 1 calc R U . F 2
H38B H 0.4564 0.4370 -0.0408 0.058 Uiso 1 1 calc R U . F 2
H38C H 0.3904 0.5321 0.0071 0.058 Uiso 1 1 calc R U . F 2
C39 C 0.5730(5) 0.5678(8) 0.0982(4) 0.0402(15) Uani 1 1 d . . . F 2
H39A H 0.5352 0.6473 0.0942 0.060 Uiso 1 1 calc R U . F 2
H39B H 0.5995 0.5581 0.0398 0.060 Uiso 1 1 calc R U . F 2
H39C H 0.6273 0.5706 0.1550 0.060 Uiso 1 1 calc R U . F 2
C40 C 0.5642(5) 0.3311(7) 0.1137(4) 0.0354(14) Uani 1 1 d . . . F 2
H40A H 0.6169 0.3330 0.1718 0.053 Uiso 1 1 calc R U . F 2
H40B H 0.5928 0.3227 0.0565 0.053 Uiso 1 1 calc R U . F 2
H40C H 0.5209 0.2581 0.1171 0.053 Uiso 1 1 calc R U . F 2
C41 C 0.2153(4) 0.4916(6) 0.2739(3) 0.0252(11) Uani 1 1 d . . . F 2
H41A H 0.1815 0.4793 0.2056 0.030 Uiso 1 1 calc R U . F 2
H41B H 0.2003 0.4163 0.3105 0.030 Uiso 1 1 calc R U . F 2
C42 C 0.1924(4) 0.7211(6) 0.2562(4) 0.0269(11) Uani 1 1 d . . . G 2
H42A H 0.1633 0.7962 0.2806 0.040 Uiso 1 1 calc R U . G 2
H42B H 0.1628 0.7091 0.1877 0.040 Uiso 1 1 calc R U . G 2
H42C H 0.2635 0.7337 0.2643 0.040 Uiso 1 1 calc R U . G 2
C43 C 0.0658(4) 0.5866(6) 0.3083(3) 0.0239(10) Uani 1 1 d . . . H 2
H43 H 0.0608 0.5049 0.3436 0.029 Uiso 1 1 calc R U . H 2
C44 C 0.0253(4) 0.6902(6) 0.3641(4) 0.0288(12) Uani 1 1 d . . . H 2
H44A H 0.0288 0.7738 0.3323 0.035 Uiso 1 1 calc R U . H 2
H44B H 0.0659 0.6955 0.4304 0.035 Uiso 1 1 calc R U . H 2
C45 C -0.0820(4) 0.6613(7) 0.3687(4) 0.0335(13) Uani 1 1 d . . . H 2
H45A H -0.0841 0.5830 0.4074 0.040 Uiso 1 1 calc R U . H 2
H45B H -0.1082 0.7328 0.4015 0.040 Uiso 1 1 calc R U . H 2
C46 C -0.1466(4) 0.6429(8) 0.2690(4) 0.0391(15) Uani 1 1 d . . . H 2
H46A H -0.2138 0.6189 0.2751 0.047 Uiso 1 1 calc R U . H 2
H46B H -0.1508 0.7241 0.2325 0.047 Uiso 1 1 calc R U . H 2
C47 C -0.1046(4) 0.5392(9) 0.2148(4) 0.0400(16) Uani 1 1 d . . . H 2
H47A H -0.1460 0.5309 0.1490 0.048 Uiso 1 1 calc R U . H 2
H47B H -0.1062 0.4566 0.2484 0.048 Uiso 1 1 calc R U . H 2
C48 C 0.0012(4) 0.5691(8) 0.2075(4) 0.0357(14) Uani 1 1 d . . . H 2
H48A H 0.0273 0.4984 0.1739 0.043 Uiso 1 1 calc R U . H 2
H48B H 0.0024 0.6482 0.1694 0.043 Uiso 1 1 calc R U . H 2
C49 C 0.2679(4) 0.8116(6) 0.5189(4) 0.0273(11) Uani 1 1 d . . . I 2
H49A H 0.3376 0.8197 0.5526 0.033 Uiso 1 1 calc R U . I 2
H49B H 0.2554 0.8762 0.4667 0.033 Uiso 1 1 calc R U . I 2
C50 C 0.2029(4) 0.8427(6) 0.5907(4) 0.0314(11) Uani 1 1 d . . . I 2
H50A H 0.1339 0.8455 0.5565 0.047 Uiso 1 1 calc R U . I 2
H50B H 0.2220 0.9259 0.6206 0.047 Uiso 1 1 calc R U . I 2
H50C H 0.2114 0.7766 0.6407 0.047 Uiso 1 1 calc R U . I 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
Zn1 C21 1.990(6) . ?
Zn1 O1 2.033(3) . ?
Zn1 O2 2.046(4) . ?
Zn1 N1 2.164(4) . ?
Zn1 Zn2 3.0581(12) . ?
Zn2 C49 2.002(6) . ?
Zn2 O2 2.029(3) . ?
Zn2 O1 2.038(4) . ?
Zn2 N2 2.151(4) . ?
O1 C1 1.355(6) . ?
O2 C31 1.356(5) . ?
N1 C12 1.484(6) . ?
N1 C11 1.494(7) . ?
N1 C13 1.508(6) . ?
N2 C41 1.477(7) . ?
N2 C42 1.487(7) . ?
N2 C43 1.506(6) . ?
C1 C6 1.388(7) . ?
C1 C2 1.410(7) . ?
C2 C3 1.393(7) . ?
C2 C11 1.516(7) . ?
C3 C4 1.408(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(7) . ?
C4 C7 1.538(6) . ?
C5 C6 1.384(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9A 1.35(3) . ?
C7 C10 1.489(11) . ?
C7 C9 1.517(13) . ?
C7 C8A 1.52(4) . ?
C7 C8 1.584(17) . ?
C7 C10A 1.65(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A H9D 0.9800 . ?
C9A H9E 0.9800 . ?
C9A H9F 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.511(7) . ?
C13 C14 1.526(8) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.400(8) . ?
C15 C20 1.412(8) . ?
C16 C17 1.387(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.530(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 C36 1.391(7) . ?
C31 C32 1.399(7) . ?
C32 C33 1.398(7) . ?
C32 C41 1.507(7) . ?
C33 C34 1.395(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.403(7) . ?
C34 C37 1.537(6) . ?
C35 C36 1.388(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C40 1.512(9) . ?
C37 C38 1.525(7) . ?
C37 C39 1.542(9) . ?
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 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.519(8) . ?
C43 C48 1.529(7) . ?
C43 H43 1.0000 . ?
C44 C45 1.538(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.517(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.516(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.530(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.532(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
C21 Zn1 O1 126.3(2) . . ?
C21 Zn1 O2 126.04(18) . . ?
O1 Zn1 O2 82.52(14) . . ?
C21 Zn1 N1 122.23(18) . . ?
O1 Zn1 N1 94.04(14) . . ?
O2 Zn1 N1 95.02(14) . . ?
C21 Zn1 Zn2 142.58(14) . . ?
O1 Zn1 Zn2 41.37(10) . . ?
O2 Zn1 Zn2 41.17(9) . . ?
N1 Zn1 Zn2 95.19(12) . . ?
C49 Zn2 O2 125.57(19) . . ?
C49 Zn2 O1 120.43(19) . . ?
O2 Zn2 O1 82.83(14) . . ?
C49 Zn2 N2 123.2(2) . . ?
O2 Zn2 N2 93.27(14) . . ?
O1 Zn2 N2 102.08(15) . . ?
C49 Zn2 Zn1 135.66(17) . . ?
O2 Zn2 Zn1 41.59(10) . . ?
O1 Zn2 Zn1 41.26(9) . . ?
N2 Zn2 Zn1 101.08(13) . . ?
C1 O1 Zn1 117.7(3) . . ?
C1 O1 Zn2 121.3(3) . . ?
Zn1 O1 Zn2 97.37(13) . . ?
C31 O2 Zn2 120.5(3) . . ?
C31 O2 Zn1 125.4(3) . . ?
Zn2 O2 Zn1 97.24(14) . . ?
C12 N1 C11 109.6(4) . . ?
C12 N1 C13 112.7(4) . . ?
C11 N1 C13 109.8(4) . . ?
C12 N1 Zn1 108.0(3) . . ?
C11 N1 Zn1 109.1(3) . . ?
C13 N1 Zn1 107.5(3) . . ?
C41 N2 C42 110.0(4) . . ?
C41 N2 C43 110.2(4) . . ?
C42 N2 C43 112.3(4) . . ?
C41 N2 Zn2 109.2(3) . . ?
C42 N2 Zn2 106.4(3) . . ?
C43 N2 Zn2 108.5(3) . . ?
O1 C1 C6 120.9(4) . . ?
O1 C1 C2 121.1(4) . . ?
C6 C1 C2 118.0(4) . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 C11 120.0(4) . . ?
C1 C2 C11 120.5(4) . . ?
C2 C3 C4 122.2(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.1(4) . . ?
C5 C4 C7 122.4(5) . . ?
C3 C4 C7 120.4(5) . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 121.8(4) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C10 C7 C9 112.2(10) . . ?
C9A C7 C8A 118(2) . . ?
C9A C7 C4 119.6(14) . . ?
C10 C7 C4 112.9(5) . . ?
C9 C7 C4 110.4(6) . . ?
C8A C7 C4 108.4(13) . . ?
C10 C7 C8 108.6(10) . . ?
C9 C7 C8 105.7(8) . . ?
C4 C7 C8 106.7(6) . . ?
C9A C7 C10A 106(2) . . ?
C8A C7 C10A 97(2) . . ?
C4 C7 C10A 104.3(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8A H8D 109.5 . . ?
C7 C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C7 C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C7 C9A H9D 109.5 . . ?
C7 C9A H9E 109.5 . . ?
H9D C9A H9E 109.5 . . ?
C7 C9A H9F 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N1 C11 C2 113.4(4) . . ?
N1 C11 H11A 108.9 . . ?
C2 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C2 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C15 116.5(4) . . ?
N1 C13 C14 110.5(4) . . ?
C15 C13 C14 110.5(4) . . ?
N1 C13 H13 106.2 . . ?
C15 C13 H13 106.2 . . ?
C14 C13 H13 106.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 117.8(5) . . ?
C16 C15 C13 120.0(5) . . ?
C20 C15 C13 122.1(6) . . ?
C17 C16 C15 121.5(5) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 119.5(7) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.3(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 119.9(6) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C22 C21 Zn1 115.4(4) . . ?
C22 C21 H21A 108.4 . . ?
Zn1 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
Zn1 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C31 C36 120.3(4) . . ?
O2 C31 C32 120.6(4) . . ?
C36 C31 C32 119.1(4) . . ?
C33 C32 C31 118.9(4) . . ?
C33 C32 C41 120.9(4) . . ?
C31 C32 C41 119.9(4) . . ?
C34 C33 C32 123.0(4) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C33 C34 C35 116.6(4) . . ?
C33 C34 C37 124.0(4) . . ?
C35 C34 C37 119.5(4) . . ?
C36 C35 C34 121.5(4) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C31 120.9(4) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C40 C37 C38 108.7(5) . . ?
C40 C37 C34 110.4(5) . . ?
C38 C37 C34 112.3(4) . . ?
C40 C37 C39 109.4(5) . . ?
C38 C37 C39 106.8(5) . . ?
C34 C37 C39 109.2(5) . . ?
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 . . ?
N2 C41 C32 115.6(4) . . ?
N2 C41 H41A 108.4 . . ?
C32 C41 H41A 108.4 . . ?
N2 C41 H41B 108.4 . . ?
C32 C41 H41B 108.4 . . ?
H41A C41 H41B 107.4 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 C44 111.5(4) . . ?
N2 C43 C48 115.2(4) . . ?
C44 C43 C48 111.2(5) . . ?
N2 C43 H43 106.0 . . ?
C44 C43 H43 106.0 . . ?
C48 C43 H43 106.0 . . ?
C43 C44 C45 110.6(5) . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 112.0(4) . . ?
C46 C45 H45A 109.2 . . ?
C44 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 110.3(5) . . ?
C47 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 111.6(6) . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C48 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C43 C48 C47 110.2(4) . . ?
C43 C48 H48A 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C43 C48 H48B 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C50 C49 Zn2 115.4(4) . . ?
C50 C49 H49A 108.4 . . ?
Zn2 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
Zn2 C49 H49B 108.4 . . ?
H49A C49 H49B 107.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
Zn1 O1 C1 C6 -135.4(4) . . . . ?
Zn2 O1 C1 C6 105.3(5) . . . . ?
Zn1 O1 C1 C2 46.5(6) . . . . ?
Zn2 O1 C1 C2 -72.8(6) . . . . ?
O1 C1 C2 C3 -179.5(5) . . . . ?
C6 C1 C2 C3 2.3(8) . . . . ?
O1 C1 C2 C11 4.9(8) . . . . ?
C6 C1 C2 C11 -173.3(5) . . . . ?
C1 C2 C3 C4 -2.5(10) . . . . ?
C11 C2 C3 C4 173.1(6) . . . . ?
C2 C3 C4 C5 2.5(10) . . . . ?
C2 C3 C4 C7 179.3(7) . . . . ?
C3 C4 C5 C6 -2.4(10) . . . . ?
C7 C4 C5 C6 -179.2(7) . . . . ?
C4 C5 C6 C1 2.4(10) . . . . ?
O1 C1 C6 C5 179.5(5) . . . . ?
C2 C1 C6 C5 -2.3(9) . . . . ?
C5 C4 C7 C9A -175(2) . . . . ?
C3 C4 C7 C9A 8(3) . . . . ?
C5 C4 C7 C10 -9.3(14) . . . . ?
C3 C4 C7 C10 174.0(11) . . . . ?
C5 C4 C7 C9 -135.8(9) . . . . ?
C3 C4 C7 C9 47.6(11) . . . . ?
C5 C4 C7 C8A 46(2) . . . . ?
C3 C4 C7 C8A -131.1(19) . . . . ?
C5 C4 C7 C8 109.9(8) . . . . ?
C3 C4 C7 C8 -66.8(9) . . . . ?
C5 C4 C7 C10A -57(2) . . . . ?
C3 C4 C7 C10A 126(2) . . . . ?
C12 N1 C11 C2 -61.1(5) . . . . ?
C13 N1 C11 C2 174.5(4) . . . . ?
Zn1 N1 C11 C2 56.9(4) . . . . ?
C3 C2 C11 N1 119.1(6) . . . . ?
C1 C2 C11 N1 -65.4(7) . . . . ?
C12 N1 C13 C15 -60.7(6) . . . . ?
C11 N1 C13 C15 61.8(6) . . . . ?
Zn1 N1 C13 C15 -179.6(4) . . . . ?
C12 N1 C13 C14 66.5(5) . . . . ?
C11 N1 C13 C14 -171.0(4) . . . . ?
Zn1 N1 C13 C14 -52.5(4) . . . . ?
N1 C13 C15 C16 -105.1(6) . . . . ?
C14 C13 C15 C16 127.7(5) . . . . ?
N1 C13 C15 C20 79.8(6) . . . . ?
C14 C13 C15 C20 -47.4(6) . . . . ?
C20 C15 C16 C17 1.9(7) . . . . ?
C13 C15 C16 C17 -173.5(5) . . . . ?
C15 C16 C17 C18 -0.7(8) . . . . ?
C16 C17 C18 C19 -0.8(8) . . . . ?
C17 C18 C19 C20 1.0(8) . . . . ?
C18 C19 C20 C15 0.3(7) . . . . ?
C16 C15 C20 C19 -1.7(7) . . . . ?
C13 C15 C20 C19 173.6(4) . . . . ?
Zn2 O2 C31 C36 137.2(4) . . . . ?
Zn1 O2 C31 C36 -96.1(5) . . . . ?
Zn2 O2 C31 C32 -42.9(6) . . . . ?
Zn1 O2 C31 C32 83.8(5) . . . . ?
O2 C31 C32 C33 179.2(5) . . . . ?
C36 C31 C32 C33 -0.8(8) . . . . ?
O2 C31 C32 C41 -6.9(8) . . . . ?
C36 C31 C32 C41 173.0(5) . . . . ?
C31 C32 C33 C34 1.3(9) . . . . ?
C41 C32 C33 C34 -172.5(6) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
C32 C33 C34 C37 178.1(6) . . . . ?
C33 C34 C35 C36 -0.8(9) . . . . ?
C37 C34 C35 C36 -179.4(6) . . . . ?
C34 C35 C36 C31 1.2(9) . . . . ?
O2 C31 C36 C35 179.6(5) . . . . ?
C32 C31 C36 C35 -0.3(8) . . . . ?
C33 C34 C37 C40 -121.7(6) . . . . ?
C35 C34 C37 C40 56.9(7) . . . . ?
C33 C34 C37 C38 -0.2(9) . . . . ?
C35 C34 C37 C38 178.3(6) . . . . ?
C33 C34 C37 C39 118.1(7) . . . . ?
C35 C34 C37 C39 -63.4(7) . . . . ?
C42 N2 C41 C32 59.6(5) . . . . ?
C43 N2 C41 C32 -176.0(4) . . . . ?
Zn2 N2 C41 C32 -56.9(5) . . . . ?
C33 C32 C41 N2 -121.2(6) . . . . ?
C31 C32 C41 N2 65.1(7) . . . . ?
C41 N2 C43 C44 168.7(4) . . . . ?
C42 N2 C43 C44 -68.3(5) . . . . ?
Zn2 N2 C43 C44 49.1(5) . . . . ?
C41 N2 C43 C48 -63.3(6) . . . . ?
C42 N2 C43 C48 59.7(7) . . . . ?
Zn2 N2 C43 C48 177.2(5) . . . . ?
N2 C43 C44 C45 -174.4(4) . . . . ?
C48 C43 C44 C45 55.4(6) . . . . ?
C43 C44 C45 C46 -55.2(7) . . . . ?
C44 C45 C46 C47 55.5(8) . . . . ?
C45 C46 C47 C48 -56.6(7) . . . . ?
N2 C43 C48 C47 175.3(6) . . . . ?
C44 C43 C48 C47 -56.5(8) . . . . ?
C46 C47 C48 C43 57.2(8) . . . . ?

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.102

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SMe-Zn
_database_code_depnum_ccdc_archive 'CCDC 1434203'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H56 N2 O2 Zn2, C6 D6'
_chemical_formula_sum            'C43 H56 D6 N2 O2 Zn2'
_chemical_formula_weight         775.72

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'
D D 0.0000 0.0000 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.024(3)
_cell_length_b                   9.930(3)
_cell_length_c                   12.671(4)
_cell_angle_alpha                78.01(3)
_cell_angle_beta                 86.50(3)
_cell_angle_gamma                72.57(2)
_cell_volume                     1059.7(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    5772
_cell_measurement_theta_min      2.8732
_cell_measurement_theta_max      28.6609

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             410
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.166
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            9259
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.879
_diffrn_reflns_theta_max         28.723
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.639
_diffrn_reflns_point_group_measured_fraction_full 0.708
_reflns_number_total             7036
_reflns_number_gt                5758
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.406
_reflns_Friedel_fraction_max     0.369
_reflns_Friedel_fraction_full    0.428

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXL-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0918P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.015(18)
_chemical_absolute_configuration rm
_absolute_configuration_of_chiral_atoms c13(S)
_refine_ls_number_reflns         7036
_refine_ls_number_parameters     547
_refine_ls_number_restraints     302
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1306
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.993
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.61306(5) 0.78404(5) 0.41746(4) 0.0321(2) Uani 1 1 d . U . . .
Zn2 Zn 0.58996(6) 0.48478(5) 0.41131(4) 0.0335(2) Uani 1 1 d . U . . .
O1 O 0.7081(6) 0.6226(5) 0.3354(4) 0.0320(11) Uani 1 1 d . U . . .
O2 O 0.5009(6) 0.6426(5) 0.4969(4) 0.0327(12) Uani 1 1 d . U . . .
N1 N 0.4359(7) 0.9028(6) 0.2972(5) 0.0290(13) Uani 1 1 d . U . . .
N2 N 0.7612(8) 0.3611(8) 0.5302(6) 0.0402(16) Uani 1 1 d . U . . .
C1 C 0.7262(9) 0.6670(8) 0.2282(6) 0.0286(14) Uani 1 1 d . U . . .
C2 C 0.6043(9) 0.7662(8) 0.1665(7) 0.0298(15) Uani 1 1 d . U . . .
C3 C 0.6297(9) 0.8159(8) 0.0564(7) 0.0349(15) Uani 1 1 d . U . . .
H3 H 0.5469 0.8854 0.0147 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7732(8) 0.7664(8) 0.0063(6) 0.0382(15) Uani 1 1 d . U . . .
C5 C 0.8898(9) 0.6689(8) 0.0695(7) 0.0391(16) Uani 1 1 d . U . . .
H5 H 0.9882 0.6344 0.0375 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8708(9) 0.6169(9) 0.1801(7) 0.0376(17) Uani 1 1 d . U . . .
H6 H 0.9549 0.5489 0.2215 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7998(10) 0.8223(9) -0.1134(7) 0.0543(18) Uani 1 1 d . U . . .
C8 C 0.6548(14) 0.8994(16) -0.1751(8) 0.068(3) Uani 0.765(13) 1 d . U P A 1
H8A H 0.5878 0.8364 -0.1677 0.103 Uiso 0.765(13) 1 calc R U P A 1
H8B H 0.6796 0.9269 -0.2514 0.103 Uiso 0.765(13) 1 calc R U P A 1
H8C H 0.6006 0.9861 -0.1470 0.103 Uiso 0.765(13) 1 calc R U P A 1
C9 C 0.9163(15) 0.9081(14) -0.1242(10) 0.067(3) Uani 0.765(13) 1 d . U P A 1
H9A H 0.8689 0.9984 -0.0990 0.101 Uiso 0.765(13) 1 calc R U P A 1
H9B H 0.9465 0.9297 -0.2001 0.101 Uiso 0.765(13) 1 calc R U P A 1
H9C H 1.0085 0.8515 -0.0806 0.101 Uiso 0.765(13) 1 calc R U P A 1
C10 C 0.8811(17) 0.6841(15) -0.1671(10) 0.069(4) Uani 0.765(13) 1 d . U P A 1
H10A H 0.8108 0.6245 -0.1619 0.103 Uiso 0.765(13) 1 calc R U P A 1
H10B H 0.9780 0.6274 -0.1288 0.103 Uiso 0.765(13) 1 calc R U P A 1
H10C H 0.9037 0.7165 -0.2431 0.103 Uiso 0.765(13) 1 calc R U P A 1
C8A C 0.951(4) 0.802(4) -0.155(3) 0.055(7) Uani 0.235(13) 1 d . U P A 2
H8D H 1.0203 0.8041 -0.0993 0.083 Uiso 0.235(13) 1 calc R U P A 2
H8E H 0.9507 0.8791 -0.2174 0.083 Uiso 0.235(13) 1 calc R U P A 2
H8F H 0.9866 0.7087 -0.1772 0.083 Uiso 0.235(13) 1 calc R U P A 2
C9A C 0.681(5) 0.786(5) -0.179(3) 0.067(8) Uani 0.235(13) 1 d . U P A 2
H9D H 0.7203 0.6846 -0.1857 0.100 Uiso 0.235(13) 1 calc R U P A 2
H9E H 0.6682 0.8475 -0.2512 0.100 Uiso 0.235(13) 1 calc R U P A 2
H9F H 0.5811 0.8024 -0.1418 0.100 Uiso 0.235(13) 1 calc R U P A 2
C10A C 0.729(4) 1.009(4) -0.124(3) 0.049(7) Uani 0.235(13) 1 d . U P A 2
H10D H 0.6177 1.0364 -0.1079 0.073 Uiso 0.235(13) 1 calc R U P A 2
H10E H 0.7462 1.0577 -0.1974 0.073 Uiso 0.235(13) 1 calc R U P A 2
H10F H 0.7840 1.0388 -0.0725 0.073 Uiso 0.235(13) 1 calc R U P A 2
C11 C 0.4446(9) 0.8147(8) 0.2125(6) 0.0312(15) Uani 1 1 d . U . . .
H11A H 0.4107 0.7289 0.2445 0.037 Uiso 1 1 calc R U . . .
H11B H 0.3717 0.8726 0.1533 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4667(9) 1.0397(9) 0.2460(8) 0.0382(18) Uani 1 1 d . U . . .
H12A H 0.4584 1.0991 0.3002 0.057 Uiso 1 1 calc R U . . .
H12B H 0.3906 1.0914 0.1885 0.057 Uiso 1 1 calc R U . . .
H12C H 0.5716 1.0193 0.2153 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2816(8) 0.9259(8) 0.3513(6) 0.0312(13) Uani 1 1 d . U . . .
H13 H 0.2737 0.8277 0.3845 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2738(7) 1.0022(7) 0.4436(5) 0.0414(13) Uani 1 1 d . U . . .
H14A H 0.3642 0.9525 0.4907 0.062 Uiso 1 1 calc R U . . .
H14B H 0.1785 1.0017 0.4850 0.062 Uiso 1 1 calc R U . . .
H14C H 0.2736 1.1018 0.4152 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1426(6) 0.9963(6) 0.2757(5) 0.0339(11) Uani 1 1 d . U . . .
C16 C 0.0628(7) 0.9124(6) 0.2411(5) 0.0397(13) Uani 1 1 d . U . . .
H16 H 0.0980 0.8108 0.2644 0.048 Uiso 1 1 calc R U . . .
C17 C -0.0650(9) 0.9718(8) 0.1746(7) 0.0509(18) Uani 1 1 d . U . . .
H17 H -0.1162 0.9118 0.1520 0.061 Uiso 1 1 calc R U . . .
C18 C -0.1178(10) 1.1188(9) 0.1411(8) 0.058(2) Uani 1 1 d . U . . .
H18 H -0.2069 1.1606 0.0960 0.070 Uiso 1 1 calc R U . . .
C19 C -0.0416(9) 1.2068(8) 0.1728(7) 0.0564(18) Uani 1 1 d . U . . .
H19 H -0.0781 1.3084 0.1493 0.068 Uiso 1 1 calc R U . . .
C20 C 0.0873(7) 1.1458(6) 0.2387(5) 0.0430(14) Uani 1 1 d . U . . .
H20 H 0.1396 1.2062 0.2595 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7210(14) 0.8931(12) 0.4819(10) 0.070(3) Uani 1 1 d . U . . .
H21A H 0.7134 0.9848 0.4305 0.084 Uiso 1 1 calc R U . . .
H21B H 0.6634 0.9179 0.5477 0.084 Uiso 1 1 calc R U . . .
C22 C 0.8909(12) 0.8223(14) 0.5125(9) 0.070(3) Uani 1 1 d . U . . .
H22A H 0.9515 0.8011 0.4479 0.105 Uiso 1 1 calc R U . . .
H22B H 0.9013 0.7325 0.5653 0.105 Uiso 1 1 calc R U . . .
H22C H 0.9295 0.8875 0.5441 0.105 Uiso 1 1 calc R U . . .
C31 C 0.4944(9) 0.6049(8) 0.6055(7) 0.0305(15) Uani 1 1 d . U . . .
C32 C 0.6220(9) 0.5058(9) 0.6648(7) 0.0317(15) Uani 1 1 d . U . . .
C33 C 0.6097(9) 0.4647(9) 0.7751(7) 0.0393(17) Uani 1 1 d . U . . .
H33 H 0.6968 0.3972 0.8138 0.047 Uiso 1 1 calc R U . . .
C34 C 0.4769(9) 0.5171(9) 0.8319(6) 0.0419(16) Uani 1 1 d . U . . .
C35 C 0.3517(9) 0.6179(9) 0.7732(7) 0.0443(18) Uani 1 1 d . U . . .
H35 H 0.2600 0.6591 0.8103 0.053 Uiso 1 1 calc R U . . .
C36 C 0.3585(9) 0.6594(9) 0.6612(7) 0.0371(17) Uani 1 1 d . U . . .
H36 H 0.2701 0.7250 0.6227 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4700(11) 0.4589(12) 0.9547(7) 0.067(2) Uani 1 1 d . U . . .
C38 C 0.5006(18) 0.2798(16) 0.9684(11) 0.054(4) Uani 0.611(17) 1 d . U P B 1
H38A H 0.4157 0.2626 0.9337 0.081 Uiso 0.611(17) 1 calc R U P B 1
H38B H 0.5045 0.2352 1.0452 0.081 Uiso 0.611(17) 1 calc R U P B 1
H38C H 0.5993 0.2377 0.9342 0.081 Uiso 0.611(17) 1 calc R U P B 1
C39 C 0.617(3) 0.466(3) 1.011(3) 0.049(4) Uani 0.611(17) 1 d . U P B 1
H39A H 0.7112 0.4138 0.9775 0.074 Uiso 0.611(17) 1 calc R U P B 1
H39B H 0.6164 0.4221 1.0880 0.074 Uiso 0.611(17) 1 calc R U P B 1
H39C H 0.6149 0.5669 1.0037 0.074 Uiso 0.611(17) 1 calc R U P B 1
C40 C 0.3162(19) 0.510(2) 1.0012(12) 0.073(5) Uani 0.611(17) 1 d . U P B 1
H40A H 0.2851 0.6148 0.9910 0.110 Uiso 0.611(17) 1 calc R U P B 1
H40B H 0.3192 0.4676 1.0785 0.110 Uiso 0.611(17) 1 calc R U P B 1
H40C H 0.2411 0.4803 0.9654 0.110 Uiso 0.611(17) 1 calc R U P B 1
C38A C 0.355(3) 0.631(3) 0.999(2) 0.060(5) Uani 0.389(17) 1 d . U P B 2
H38D H 0.4039 0.7071 0.9712 0.091 Uiso 0.389(17) 1 calc R U P B 2
H38E H 0.3518 0.6148 1.0781 0.091 Uiso 0.389(17) 1 calc R U P B 2
H38F H 0.2484 0.6612 0.9710 0.091 Uiso 0.389(17) 1 calc R U P B 2
C39A C 0.370(4) 0.379(3) 0.979(3) 0.087(7) Uani 0.389(17) 1 d . U P B 2
H39D H 0.3756 0.3382 1.0568 0.131 Uiso 0.389(17) 1 calc R U P B 2
H39E H 0.3990 0.3005 0.9390 0.131 Uiso 0.389(17) 1 calc R U P B 2
H39F H 0.2645 0.4397 0.9599 0.131 Uiso 0.389(17) 1 calc R U P B 2
C40A C 0.599(6) 0.446(6) 1.011(5) 0.062(8) Uani 0.389(17) 1 d . U P B 2
H40D H 0.6840 0.3653 0.9951 0.092 Uiso 0.389(17) 1 calc R U P B 2
H40E H 0.5759 0.4294 1.0886 0.092 Uiso 0.389(17) 1 calc R U P B 2
H40F H 0.6286 0.5353 0.9905 0.092 Uiso 0.389(17) 1 calc R U P B 2
C41 C 0.7719(9) 0.4538(10) 0.6054(7) 0.0364(17) Uani 1 1 d . U . . .
H41A H 0.8012 0.5383 0.5642 0.044 Uiso 1 1 calc R U . . .
H41B H 0.8552 0.3992 0.6586 0.044 Uiso 1 1 calc R U . . .
C42 C 0.7198(13) 0.2322(9) 0.5885(9) 0.056(3) Uani 1 1 d . U . . .
H42A H 0.6197 0.2620 0.6247 0.084 Uiso 1 1 calc R U . . .
H42B H 0.8001 0.1760 0.6423 0.084 Uiso 1 1 calc R U . . .
H42C H 0.7123 0.1731 0.5372 0.084 Uiso 1 1 calc R U . . .
C43 C 0.9139(11) 0.3201(11) 0.4724(9) 0.064(3) Uani 1 1 d . U . . .
H43A H 0.9071 0.2614 0.4206 0.097 Uiso 1 1 calc R U . . .
H43B H 0.9962 0.2647 0.5250 0.097 Uiso 1 1 calc R U . . .
H43C H 0.9380 0.4074 0.4341 0.097 Uiso 1 1 calc R U . . .
C44 C 0.4678(12) 0.3867(11) 0.3474(10) 0.060(3) Uani 1 1 d . U . . .
H44A H 0.5044 0.3828 0.2725 0.072 Uiso 1 1 calc R U . . .
H44B H 0.4916 0.2862 0.3881 0.072 Uiso 1 1 calc R U . . .
C45 C 0.2956(14) 0.4509(15) 0.3444(13) 0.096(4) Uani 1 1 d . U . . .
H45A H 0.2684 0.5440 0.2941 0.144 Uiso 1 1 calc R U . . .
H45B H 0.2578 0.4647 0.4167 0.144 Uiso 1 1 calc R U . . .
H45C H 0.2475 0.3860 0.3204 0.144 Uiso 1 1 calc R U . . .
C51 C 0.256(2) 0.278(2) 0.6848(13) 0.102(7) Uani 0.63(3) 1 d G U P C 1
D51 D 0.2951 0.3261 0.6215 0.123 Uiso 0.63(3) 1 calc R U P C 1
C52 C 0.156(2) 0.3573(12) 0.7527(16) 0.103(7) Uani 0.63(3) 1 d G U P C 1
D52 D 0.1271 0.4595 0.7357 0.124 Uiso 0.63(3) 1 calc R U P C 1
C53 C 0.100(2) 0.2869(16) 0.8454(14) 0.102(6) Uani 0.63(3) 1 d G U P C 1
D53 D 0.0313 0.3411 0.8918 0.123 Uiso 0.63(3) 1 calc R U P C 1
C54 C 0.1424(19) 0.1373(16) 0.8703(14) 0.108(6) Uani 0.63(3) 1 d G U P C 1
D54 D 0.1035 0.0892 0.9336 0.129 Uiso 0.63(3) 1 calc R U P C 1
C55 C 0.2422(19) 0.0580(11) 0.8024(18) 0.101(6) Uani 0.63(3) 1 d G U P C 1
D55 D 0.2715 -0.0442 0.8194 0.121 Uiso 0.63(3) 1 calc R U P C 1
C56 C 0.2991(19) 0.128(2) 0.7097(16) 0.105(7) Uani 0.63(3) 1 d G U P C 1
D56 D 0.3673 0.0742 0.6633 0.125 Uiso 0.63(3) 1 calc R U P C 1
C51A C 0.243(4) 0.326(2) 0.678(3) 0.090(9) Uani 0.37(3) 1 d G U P C 2
D51A D 0.2638 0.4057 0.6295 0.108 Uiso 0.37(3) 1 calc R U P C 2
C52A C 0.150(5) 0.349(3) 0.768(3) 0.116(12) Uani 0.37(3) 1 d G U P C 2
D52A D 0.1069 0.4440 0.7808 0.139 Uiso 0.37(3) 1 calc R U P C 2
C53A C 0.120(5) 0.233(4) 0.838(3) 0.122(11) Uani 0.37(3) 1 d G U P C 2
D53A D 0.0561 0.2488 0.8998 0.147 Uiso 0.37(3) 1 calc R U P C 2
C54A C 0.183(4) 0.095(3) 0.819(3) 0.122(11) Uani 0.37(3) 1 d G U P C 2
D54A D 0.1621 0.0153 0.8675 0.146 Uiso 0.37(3) 1 calc R U P C 2
C55A C 0.276(3) 0.0719(19) 0.729(3) 0.088(9) Uani 0.37(3) 1 d G U P C 2
D55A D 0.3190 -0.0229 0.7162 0.105 Uiso 0.37(3) 1 calc R U P C 2
C56A C 0.306(3) 0.188(3) 0.659(2) 0.077(8) Uani 0.37(3) 1 d G U P C 2
D56A D 0.3698 0.1723 0.5971 0.093 Uiso 0.37(3) 1 calc R U P C 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
Zn1 C21 1.971(9) . ?
Zn1 O1 2.036(5) . ?
Zn1 O2 2.037(5) . ?
Zn1 N1 2.166(7) . ?
Zn1 Zn2 3.0576(11) . ?
Zn2 C44 1.974(9) . ?
Zn2 O2 2.030(5) . ?
Zn2 O1 2.034(5) . ?
Zn2 N2 2.132(8) . ?
O1 C1 1.354(9) . ?
O2 C31 1.352(10) . ?
N1 C12 1.478(9) . ?
N1 C13 1.489(9) . ?
N1 C11 1.505(10) . ?
N2 C42 1.477(11) . ?
N2 C41 1.481(11) . ?
N2 C43 1.506(11) . ?
C1 C2 1.388(11) . ?
C1 C6 1.400(11) . ?
C2 C3 1.408(11) . ?
C2 C11 1.499(10) . ?
C3 C4 1.403(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(11) . ?
C4 C7 1.534(11) . ?
C5 C6 1.409(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8A 1.40(3) . ?
C7 C8 1.479(14) . ?
C7 C9 1.523(12) . ?
C7 C9A 1.56(4) . ?
C7 C10 1.615(14) . ?
C7 C10A 1.75(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A H9D 0.9800 . ?
C9A H9E 0.9800 . ?
C9A H9F 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.508(9) . ?
C13 C15 1.524(10) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.397(8) . ?
C15 C20 1.403(8) . ?
C16 C17 1.375(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.520(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 C36 1.397(11) . ?
C31 C32 1.407(11) . ?
C32 C33 1.380(11) . ?
C32 C41 1.511(11) . ?
C33 C34 1.379(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(11) . ?
C34 C37 1.547(11) . ?
C35 C36 1.396(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C39A 1.35(3) . ?
C37 C40A 1.36(5) . ?
C37 C40 1.461(16) . ?
C37 C39 1.57(3) . ?
C37 C38 1.689(18) . ?
C37 C38A 1.90(3) . ?
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 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.492(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 D51 0.9500 . ?
C52 C53 1.3900 . ?
C52 D52 0.9500 . ?
C53 C54 1.3900 . ?
C53 D53 0.9500 . ?
C54 C55 1.3900 . ?
C54 D54 0.9500 . ?
C55 C56 1.3900 . ?
C55 D55 0.9500 . ?
C56 D56 0.9500 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C51A D51A 0.9500 . ?
C52A C53A 1.3900 . ?
C52A D52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A D53A 0.9500 . ?
C54A C55A 1.3900 . ?
C54A D54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A D55A 0.9500 . ?
C56A D56A 0.9500 . ?

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
C21 Zn1 O1 127.9(4) . . ?
C21 Zn1 O2 127.2(4) . . ?
O1 Zn1 O2 82.42(19) . . ?
C21 Zn1 N1 118.1(4) . . ?
O1 Zn1 N1 94.3(2) . . ?
O2 Zn1 N1 97.4(2) . . ?
C21 Zn1 Zn2 145.3(3) . . ?
O1 Zn1 Zn2 41.28(14) . . ?
O2 Zn1 Zn2 41.17(15) . . ?
N1 Zn1 Zn2 96.54(16) . . ?
C44 Zn2 O2 125.3(3) . . ?
C44 Zn2 O1 128.8(4) . . ?
O2 Zn2 O1 82.65(18) . . ?
C44 Zn2 N2 119.1(4) . . ?
O2 Zn2 N2 93.6(2) . . ?
O1 Zn2 N2 97.4(2) . . ?
C44 Zn2 Zn1 142.0(3) . . ?
O2 Zn2 Zn1 41.34(14) . . ?
O1 Zn2 Zn1 41.34(14) . . ?
N2 Zn2 Zn1 98.6(2) . . ?
C1 O1 Zn2 128.6(5) . . ?
C1 O1 Zn1 114.8(5) . . ?
Zn2 O1 Zn1 97.4(2) . . ?
C31 O2 Zn2 118.5(4) . . ?
C31 O2 Zn1 124.0(5) . . ?
Zn2 O2 Zn1 97.5(2) . . ?
C12 N1 C13 112.4(6) . . ?
C12 N1 C11 108.8(6) . . ?
C13 N1 C11 109.7(6) . . ?
C12 N1 Zn1 109.0(5) . . ?
C13 N1 Zn1 108.2(5) . . ?
C11 N1 Zn1 108.6(4) . . ?
C42 N2 C41 110.9(7) . . ?
C42 N2 C43 111.2(7) . . ?
C41 N2 C43 108.7(7) . . ?
C42 N2 Zn2 110.4(6) . . ?
C41 N2 Zn2 108.3(5) . . ?
C43 N2 Zn2 107.2(6) . . ?
O1 C1 C2 120.5(7) . . ?
O1 C1 C6 119.7(8) . . ?
C2 C1 C6 119.7(8) . . ?
C1 C2 C3 119.0(7) . . ?
C1 C2 C11 121.6(8) . . ?
C3 C2 C11 119.3(8) . . ?
C4 C3 C2 122.3(8) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 117.0(7) . . ?
C5 C4 C7 121.2(7) . . ?
C3 C4 C7 121.8(7) . . ?
C4 C5 C6 122.9(7) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C5 119.1(8) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C9 113.8(10) . . ?
C8A C7 C4 120.6(17) . . ?
C8 C7 C4 113.7(7) . . ?
C9 C7 C4 109.6(7) . . ?
C8A C7 C9A 117(2) . . ?
C4 C7 C9A 107.2(17) . . ?
C8 C7 C10 105.5(10) . . ?
C9 C7 C10 106.1(8) . . ?
C4 C7 C10 107.5(7) . . ?
C8A C7 C10A 103(2) . . ?
C4 C7 C10A 102.1(12) . . ?
C9A C7 C10A 104(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8A H8D 109.5 . . ?
C7 C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C7 C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C7 C9A H9D 109.5 . . ?
C7 C9A H9E 109.5 . . ?
H9D C9A H9E 109.5 . . ?
C7 C9A H9F 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C2 C11 N1 113.2(6) . . ?
C2 C11 H11A 108.9 . . ?
N1 C11 H11A 108.9 . . ?
C2 C11 H11B 108.9 . . ?
N1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 111.2(6) . . ?
N1 C13 C15 114.9(6) . . ?
C14 C13 C15 112.2(6) . . ?
N1 C13 H13 105.9 . . ?
C14 C13 H13 105.9 . . ?
C15 C13 H13 105.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 116.9(6) . . ?
C16 C15 C13 120.5(5) . . ?
C20 C15 C13 122.6(6) . . ?
C17 C16 C15 122.4(6) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C16 119.3(7) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.4(8) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C15 121.3(6) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C22 C21 Zn1 118.0(8) . . ?
C22 C21 H21A 107.8 . . ?
Zn1 C21 H21A 107.8 . . ?
C22 C21 H21B 107.8 . . ?
Zn1 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C31 C36 120.7(8) . . ?
O2 C31 C32 120.9(7) . . ?
C36 C31 C32 118.4(8) . . ?
C33 C32 C31 119.6(8) . . ?
C33 C32 C41 122.1(8) . . ?
C31 C32 C41 118.2(8) . . ?
C34 C33 C32 123.1(8) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C33 C34 C35 117.2(7) . . ?
C33 C34 C37 119.6(8) . . ?
C35 C34 C37 123.1(7) . . ?
C34 C35 C36 121.4(7) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 120.3(8) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C39A C37 C40A 127(3) . . ?
C39A C37 C34 112.2(16) . . ?
C40A C37 C34 115(3) . . ?
C40 C37 C34 113.5(10) . . ?
C40 C37 C39 119.8(17) . . ?
C34 C37 C39 109.8(14) . . ?
C40 C37 C38 104.0(11) . . ?
C34 C37 C38 105.4(8) . . ?
C39 C37 C38 102.5(13) . . ?
C39A C37 C38A 101.1(16) . . ?
C40A C37 C38A 93(3) . . ?
C34 C37 C38A 99.5(10) . . ?
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 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
N2 C41 C32 113.0(7) . . ?
N2 C41 H41A 109.0 . . ?
C32 C41 H41A 109.0 . . ?
N2 C41 H41B 109.0 . . ?
C32 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 H43A 109.5 . . ?
N2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 Zn2 117.2(7) . . ?
C45 C44 H44A 108.0 . . ?
Zn2 C44 H44A 108.0 . . ?
C45 C44 H44B 108.0 . . ?
Zn2 C44 H44B 108.0 . . ?
H44A C44 H44B 107.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 D51 120.0 . . ?
C56 C51 D51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 D52 120.0 . . ?
C51 C52 D52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 D53 120.0 . . ?
C54 C53 D53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 D54 120.0 . . ?
C53 C54 D54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 D55 120.0 . . ?
C56 C55 D55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 D56 120.0 . . ?
C51 C56 D56 120.0 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A D51A 120.0 . . ?
C56A C51A D51A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A D52A 120.0 . . ?
C53A C52A D52A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A D53A 120.0 . . ?
C54A C53A D53A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A D54A 120.0 . . ?
C53A C54A D54A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A D55A 120.0 . . ?
C56A C55A D55A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A D56A 120.0 . . ?
C51A C56A D56A 120.0 . . ?

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
Zn2 O1 C1 C2 74.5(8) . . . . ?
Zn1 O1 C1 C2 -48.9(8) . . . . ?
Zn2 O1 C1 C6 -108.2(8) . . . . ?
Zn1 O1 C1 C6 128.4(6) . . . . ?
O1 C1 C2 C3 176.6(7) . . . . ?
C6 C1 C2 C3 -0.8(11) . . . . ?
O1 C1 C2 C11 -7.2(11) . . . . ?
C6 C1 C2 C11 175.5(7) . . . . ?
C1 C2 C3 C4 1.3(11) . . . . ?
C11 C2 C3 C4 -175.0(7) . . . . ?
C2 C3 C4 C5 -1.2(11) . . . . ?
C2 C3 C4 C7 -179.5(7) . . . . ?
C3 C4 C5 C6 0.5(11) . . . . ?
C7 C4 C5 C6 178.8(7) . . . . ?
O1 C1 C6 C5 -177.2(7) . . . . ?
C2 C1 C6 C5 0.1(11) . . . . ?
C4 C5 C6 C1 0.0(12) . . . . ?
C5 C4 C7 C8A -15(2) . . . . ?
C3 C4 C7 C8A 163.0(19) . . . . ?
C5 C4 C7 C8 166.4(9) . . . . ?
C3 C4 C7 C8 -15.4(12) . . . . ?
C5 C4 C7 C9 -65.0(10) . . . . ?
C3 C4 C7 C9 113.3(9) . . . . ?
C5 C4 C7 C9A 121.9(19) . . . . ?
C3 C4 C7 C9A -60(2) . . . . ?
C5 C4 C7 C10 50.0(10) . . . . ?
C3 C4 C7 C10 -131.8(9) . . . . ?
C5 C4 C7 C10A -128.8(15) . . . . ?
C3 C4 C7 C10A 49.4(15) . . . . ?
C1 C2 C11 N1 67.6(9) . . . . ?
C3 C2 C11 N1 -116.1(8) . . . . ?
C12 N1 C11 C2 65.9(8) . . . . ?
C13 N1 C11 C2 -170.7(7) . . . . ?
Zn1 N1 C11 C2 -52.6(7) . . . . ?
C12 N1 C13 C14 -64.0(8) . . . . ?
C11 N1 C13 C14 174.8(6) . . . . ?
Zn1 N1 C13 C14 56.5(6) . . . . ?
C12 N1 C13 C15 64.9(8) . . . . ?
C11 N1 C13 C15 -56.3(8) . . . . ?
Zn1 N1 C13 C15 -174.6(4) . . . . ?
N1 C13 C15 C16 98.2(7) . . . . ?
C14 C13 C15 C16 -133.4(6) . . . . ?
N1 C13 C15 C20 -82.7(7) . . . . ?
C14 C13 C15 C20 45.7(8) . . . . ?
C20 C15 C16 C17 -0.4(9) . . . . ?
C13 C15 C16 C17 178.7(6) . . . . ?
C15 C16 C17 C18 -0.5(11) . . . . ?
C16 C17 C18 C19 0.9(13) . . . . ?
C17 C18 C19 C20 -0.3(14) . . . . ?
C18 C19 C20 C15 -0.7(12) . . . . ?
C16 C15 C20 C19 1.1(9) . . . . ?
C13 C15 C20 C19 -178.1(7) . . . . ?
Zn2 O2 C31 C36 -132.1(6) . . . . ?
Zn1 O2 C31 C36 104.9(8) . . . . ?
Zn2 O2 C31 C32 45.4(9) . . . . ?
Zn1 O2 C31 C32 -77.6(8) . . . . ?
O2 C31 C32 C33 -177.3(7) . . . . ?
C36 C31 C32 C33 0.3(12) . . . . ?
O2 C31 C32 C41 6.0(11) . . . . ?
C36 C31 C32 C41 -176.4(7) . . . . ?
C31 C32 C33 C34 -0.4(13) . . . . ?
C41 C32 C33 C34 176.2(8) . . . . ?
C32 C33 C34 C35 -1.0(12) . . . . ?
C32 C33 C34 C37 176.7(8) . . . . ?
C33 C34 C35 C36 2.6(11) . . . . ?
C37 C34 C35 C36 -175.0(8) . . . . ?
C34 C35 C36 C31 -2.8(12) . . . . ?
O2 C31 C36 C35 178.8(7) . . . . ?
C32 C31 C36 C35 1.2(12) . . . . ?
C33 C34 C37 C39A -111.0(17) . . . . ?
C35 C34 C37 C39A 66.5(18) . . . . ?
C33 C34 C37 C40A 44(3) . . . . ?
C35 C34 C37 C40A -138(3) . . . . ?
C33 C34 C37 C40 -172.3(12) . . . . ?
C35 C34 C37 C40 5.3(15) . . . . ?
C33 C34 C37 C39 50.6(16) . . . . ?
C35 C34 C37 C39 -131.8(14) . . . . ?
C33 C34 C37 C38 -59.1(10) . . . . ?
C35 C34 C37 C38 118.5(9) . . . . ?
C33 C34 C37 C38A 142.7(10) . . . . ?
C35 C34 C37 C38A -39.7(12) . . . . ?
C42 N2 C41 C32 -59.5(10) . . . . ?
C43 N2 C41 C32 177.9(8) . . . . ?
Zn2 N2 C41 C32 61.8(8) . . . . ?
C33 C32 C41 N2 114.7(9) . . . . ?
C31 C32 C41 N2 -68.6(10) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.085

