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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_om904

# start Validation Reply Form
_vrf_RINTA01_om904               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal was of rather poor quality and only weakly
diffracting.
;
_vrf_PLAT601_om904               
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .       1661 Ang3  
RESPONSE: The crystal was grown from toluene. The solvent molecules are 
severely disordered in the crystal and the resulting electron density was 
found to be uninterpretable. The solvent contribution to the scattering 
was not removed, since this did not markedly improve the overall refinement 
results. The formula mass and density do not take account of the solvent.
;
_vrf_PLAT049_om904               
;
PROBLEM: Calculated Density less than 1.0 gcm-3 .........     0.9355       
RESPONSE: See above.
;
_vrf_PLAT201_om904               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          4 Why ? 
RESPONSE: This is due to severe disorder, which did not allow for 
anisotropic refinement of all non-H atoms.
;
_vrf_PLAT220_om904               
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        5.1 Ratio 
RESPONSE: This is also a consequence of severe disorder.
;
_vrf_PLAT341_om904               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0200 Ang.  
RESPONSE: This crystal was only weakly diffracting. Disorder
and twinning make the make problem even worse. Therefore, the
data quality is rather limited. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57.50 H91 Cu4 N4 Zn4'
_chemical_formula_sum            'C57.50 H91 Cu4 N4 Zn4'
_chemical_formula_weight         1353.98

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'
Cu Cu 0.3201 1.2651 '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      cubic
_space_group_IT_number           217
_space_group_name_H-M_alt        'I -4 3 m'
_space_group_name_Hall           'I -4 2 3'

_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, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'

_cell_length_a                   16.8803(5)
_cell_length_b                   16.8803(5)
_cell_length_c                   16.8803(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4810.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    1798
_cell_measurement_theta_min      3.0190
_cell_measurement_theta_max      17.9130

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.869
_shelx_estimated_absorpt_T_min   0.673
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
The crystal was grown from toluene. The solvent molecules are 
severely disordered in the crystal and the resulting electron 
density was found to be uninterpretable. The solvent contribution 
to the scattering was not removed, since this did not markedly
improve the overall refinement results. The formula mass and 
density do not take account of the solvent.
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur2, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.4171
_diffrn_reflns_number            17012
_diffrn_reflns_av_unetI/netI     0.1188
_diffrn_reflns_av_R_equivalents  0.1908
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.414
_diffrn_reflns_theta_max         28.870
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1141
_reflns_number_gt                518
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.995

_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 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'enCIFer (Allen et al., 2004)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.59(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1141
_refine_ls_number_parameters     25
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1838
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.2042
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_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 0.91261(10) 0.91261(10) 1.08739(10) 0.0882(12) Uani 1 6 d S T P . .
Cu1 Cu 0.94824(8) 0.94824(8) 0.94824(8) 0.0604(9) Uani 1 6 d DS T P . .
N1 N 0.8444(6) 0.8444(6) 0.8444(6) 0.156(13) Uiso 1 6 d DS . P . .
C1 C 0.8835(4) 0.8835(4) 0.8835(4) 0.127(13) Uiso 1 6 d DS . P . .
C2 C 0.7939(7) 0.7939(7) 0.7939(7) 0.21(2) Uiso 1 6 d DS . P . .
C3 C 0.8154(14) 0.7108(11) 0.8154(14) 0.272(19) Uiso 1 2 d DS . P . .
H3A H 0.8700 0.7000 0.7988 0.408 Uiso 0.5 1 calc R U P . .
H3B H 0.7794 0.6740 0.7885 0.408 Uiso 0.5 1 calc R U P . .
H3C H 0.8109 0.7038 0.8728 0.408 Uiso 0.5 1 calc R U P . .
C11 C 0.7937(14) 0.9165(16) 1.1740(14) 0.053(6) Uiso 0.1458 1 d G U P A -1
C12 C 0.8589(14) 0.8975(17) 1.2236(14) 0.053(6) Uiso 0.1458 1 d G U P A -1
C13 C 0.8937(14) 0.8265(15) 1.1948(15) 0.053(6) Uiso 0.1458 1 d G U P A -1
C14 C 0.8500(19) 0.8017(14) 1.1273(15) 0.053(6) Uiso 0.1458 1 d G U P A -1
C15 C 0.7882(17) 0.8573(17) 1.1145(14) 0.053(6) Uiso 0.1458 1 d G U P A -1
C16 C 0.740(2) 0.987(2) 1.183(3) 0.129(14) Uiso 0.1458 1 d G U P A -1
H16A H 0.7565 1.0187 1.2287 0.194 Uiso 0.1458 1 calc R U P A -1
H16B H 0.6852 0.9690 1.1908 0.194 Uiso 0.1458 1 calc R U P A -1
H16C H 0.7425 1.0198 1.1349 0.194 Uiso 0.1458 1 calc R U P A -1
C17 C 0.886(3) 0.944(3) 1.295(3) 0.129(14) Uiso 0.1458 1 d G U P A -1
H17A H 0.8521 0.9908 1.3015 0.194 Uiso 0.1458 1 calc R U P A -1
H17B H 0.9411 0.9619 1.2862 0.194 Uiso 0.1458 1 calc R U P A -1
H17C H 0.8838 0.9111 1.3420 0.194 Uiso 0.1458 1 calc R U P A -1
C18 C 0.965(2) 0.785(3) 1.230(3) 0.129(14) Uiso 0.1458 1 d G U P A -1
H18A H 0.9765 0.7373 1.1986 0.194 Uiso 0.1458 1 calc R U P A -1
H18B H 0.9532 0.7696 1.2846 0.194 Uiso 0.1458 1 calc R U P A -1
H18C H 1.0105 0.8204 1.2287 0.194 Uiso 0.1458 1 calc R U P A -1
C19 C 0.866(3) 0.729(2) 1.078(3) 0.129(14) Uiso 0.1458 1 d G U P A -1
H19A H 0.9124 0.7008 1.0996 0.194 Uiso 0.1458 1 calc R U P A -1
H19B H 0.8774 0.7448 1.0232 0.194 Uiso 0.1458 1 calc R U P A -1
H19C H 0.8201 0.6939 1.0791 0.194 Uiso 0.1458 1 calc R U P A -1
C20 C 0.727(3) 0.854(3) 1.049(3) 0.129(14) Uiso 0.1458 1 d G U P A -1
H20A H 0.7368 0.8071 1.0161 0.194 Uiso 0.1458 1 calc R U P A -1
H20B H 0.7315 0.9018 1.0163 0.194 Uiso 0.1458 1 calc R U P A -1
H20C H 0.6742 0.8510 1.0722 0.194 Uiso 0.1458 1 calc R U P A -1
C11' C 0.7937(14) 0.9165(16) 1.1740(14) 0.053(6) Uiso 0.0208 1 d . U P A -2
H11' H 0.7597 0.9610 1.1796 0.063 Uiso 0.0208 1 calc R U P A -2
C12' C 0.8589(14) 0.8975(17) 1.2236(14) 0.053(6) Uiso 0.0208 1 d . U P A -2
H12' H 0.8762 0.9270 1.2683 0.063 Uiso 0.0208 1 calc R U P A -2
C13' C 0.8937(14) 0.8265(15) 1.1948(15) 0.053(6) Uiso 0.0208 1 d . U P A -2
H13' H 0.9384 0.8003 1.2168 0.063 Uiso 0.0208 1 calc R U P A -2
C14' C 0.8500(19) 0.8017(14) 1.1273(15) 0.053(6) Uiso 0.0208 1 d . U P A -2
H14' H 0.8603 0.7559 1.0963 0.063 Uiso 0.0208 1 calc R U P A -2
C15' C 0.7882(17) 0.8573(17) 1.1145(14) 0.053(6) Uiso 0.0208 1 d . U P A -2
H15' H 0.7499 0.8552 1.0733 0.063 Uiso 0.0208 1 calc R U P A -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 C14 2.25(3) . ?
Zn1 C15 2.34(3) . ?
Zn1 C13 2.35(3) . ?
Zn1 C11 2.48(3) . ?
Zn1 C12 2.48(3) . ?
Zn1 Cu1 2.498(2) 4_577 ?
Zn1 Cu1 2.498(2) 3_757 ?
Cu1 C1 1.892(13) . ?
Cu1 Cu1 2.471(4) 4_577 ?
Cu1 Cu1 2.471(4) 3_757 ?
Cu1 Cu1 2.471(4) 2_775 ?
Cu1 Zn1 2.498(2) 3_757 ?
Cu1 Zn1 2.498(2) 4_577 ?
N1 C1 1.143(13) . ?
N1 C2 1.476(13) . ?
C2 C3 1.494(12) . ?
C2 C3 1.494(13) 9 ?
C2 C3 1.494(13) 5 ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C15 1.4200 . ?
C11 C12 1.4200 . ?
C11 C16 1.5095 . ?
C12 C13 1.4200 . ?
C12 C17 1.5095 . ?
C13 C14 1.4200 . ?
C13 C18 1.5095 . ?
C14 C15 1.4200 . ?
C14 C19 1.5095 . ?
C15 C20 1.5095 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C14 Zn1 C15 35.9(4) . . ?
C14 Zn1 C13 35.9(3) . . ?
C15 Zn1 C13 58.7(3) . . ?
C14 Zn1 C11 57.8(4) . . ?
C15 Zn1 C11 34.1(4) . . ?
C13 Zn1 C11 56.7(4) . . ?
C14 Zn1 C12 57.8(3) . . ?
C15 Zn1 C12 56.7(4) . . ?
C13 Zn1 C12 34.0(4) . . ?
C11 Zn1 C12 33.2(3) . . ?
C14 Zn1 Cu1 165.1(8) . 4_577 ?
C15 Zn1 Cu1 129.6(7) . 4_577 ?
C13 Zn1 Cu1 143.3(7) . 4_577 ?
C11 Zn1 Cu1 108.2(6) . 4_577 ?
C12 Zn1 Cu1 114.0(6) . 4_577 ?
C14 Zn1 Cu1 135.5(8) . 3_757 ?
C15 Zn1 Cu1 170.2(7) . 3_757 ?
C13 Zn1 Cu1 117.6(6) . 3_757 ?
C11 Zn1 Cu1 153.5(5) . 3_757 ?
C12 Zn1 Cu1 126.2(5) . 3_757 ?
Cu1 Zn1 Cu1 59.29(11) 4_577 3_757 ?
C1 Cu1 Cu1 144.737(1) . 4_577 ?
C1 Cu1 Cu1 144.737(1) . 3_757 ?
Cu1 Cu1 Cu1 59.998(1) 4_577 3_757 ?
C1 Cu1 Cu1 144.737(2) . 2_775 ?
Cu1 Cu1 Cu1 59.998(1) 4_577 2_775 ?
Cu1 Cu1 Cu1 59.998(1) 3_757 2_775 ?
C1 Cu1 Zn1 105.36(7) . 3_757 ?
Cu1 Cu1 Zn1 109.90(7) 4_577 3_757 ?
Cu1 Cu1 Zn1 60.35(5) 3_757 3_757 ?
Cu1 Cu1 Zn1 60.35(5) 2_775 3_757 ?
C1 Cu1 Zn1 105.36(7) . 4_577 ?
Cu1 Cu1 Zn1 60.35(5) 4_577 4_577 ?
Cu1 Cu1 Zn1 109.90(7) 3_757 4_577 ?
Cu1 Cu1 Zn1 60.35(5) 2_775 4_577 ?
Zn1 Cu1 Zn1 113.25(6) 3_757 4_577 ?
C1 Cu1 Zn1 105.36(7) . . ?
Cu1 Cu1 Zn1 60.35(5) 4_577 . ?
Cu1 Cu1 Zn1 60.35(5) 3_757 . ?
Cu1 Cu1 Zn1 109.90(7) 2_775 . ?
Zn1 Cu1 Zn1 113.25(6) 3_757 . ?
Zn1 Cu1 Zn1 113.25(6) 4_577 . ?
C1 N1 C2 180(2) . . ?
N1 C1 Cu1 180.0(12) . . ?
N1 C2 C3 105.3(16) . . ?
N1 C2 C3 105.3(16) . 9 ?
C3 C2 C3 113.3(13) . 9 ?
N1 C2 C3 105.3(16) . 5 ?
C3 C2 C3 113.3(13) . 5 ?
C3 C2 C3 113.3(13) 9 5 ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C15 C11 C12 108.0 . . ?
C15 C11 C16 126.0 . . ?
C12 C11 C16 126.0 . . ?
C15 C11 Zn1 67.6(12) . . ?
C12 C11 Zn1 73.4(12) . . ?
C16 C11 Zn1 124.6(10) . . ?
C11 C12 C13 108.0 . . ?
C11 C12 C17 126.0 . . ?
C13 C12 C17 126.0 . . ?
C11 C12 Zn1 73.3(12) . . ?
C13 C12 Zn1 67.6(11) . . ?
C17 C12 Zn1 124.6(11) . . ?
C14 C13 C12 108.0 . . ?
C14 C13 C18 126.0 . . ?
C12 C13 C18 126.0 . . ?
C14 C13 Zn1 68.5(13) . . ?
C12 C13 Zn1 78.4(12) . . ?
C18 C13 Zn1 118.9(11) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 C19 126.0 . . ?
C15 C14 C19 126.0 . . ?
C13 C14 Zn1 75.6(14) . . ?
C15 C14 Zn1 75.5(13) . . ?
C19 C14 Zn1 115.2(12) . . ?
C11 C15 C14 108.0 . . ?
C11 C15 C20 126.0 . . ?
C14 C15 C20 126.0 . . ?
C11 C15 Zn1 78.4(12) . . ?
C14 C15 Zn1 68.6(12) . . ?
C20 C15 Zn1 118.8(12) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.088

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 985016'
