# 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_sg_626bm_twin5
_database_code_depnum_ccdc_archive 'CCDC 1408085'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-08-05 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         ?
_chemical_formula_sum            'C20 H16 D6 N6 Zn2'
_chemical_formula_weight         483.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   21.0073(16)
_cell_length_b                   12.6894(10)
_cell_length_c                   7.7367(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.501(4)
_cell_angle_gamma                90
_cell_volume                     2034.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      33.09

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.376
_shelx_estimated_absorpt_T_min   0.435
_shelx_estimated_absorpt_T_max   0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 TWINABS - Bruker AXS scaling for twinned crystals - Version 2008/4
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method       
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            27987
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         33.279
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3744
_reflns_number_gt                3341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          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)+(0.0320P)²+9.3953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3744
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_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 0.42944(2) 0.36903(2) 0.10380(5) 0.01339(7) Uani 1 1 d . . . . .
N1 N 0.39307(11) 0.47124(19) -0.0909(3) 0.0135(4) Uani 1 1 d . . . . .
N2 N 0.43329(11) 0.53761(16) -0.1437(3) 0.0115(4) Uani 1 1 d . . . . .
N3 N 0.49301(11) 0.53682(18) -0.0658(3) 0.0125(4) Uani 1 1 d . . . . .
C1 C 0.32922(13) 0.4797(2) -0.1858(4) 0.0155(5) Uani 1 1 d . . . . .
C2 C 0.29501(16) 0.3877(3) -0.2276(6) 0.0288(7) Uani 1 1 d . . . . .
H2 H 0.3143 0.3216 -0.1934 0.035 Uiso 1 1 calc R U . . .
C3 C 0.23232(18) 0.3919(3) -0.3197(6) 0.0327(8) Uani 1 1 d . . . . .
H3 H 0.2092 0.3285 -0.3505 0.039 Uiso 1 1 calc R U . . .
C4 C 0.20346(16) 0.4881(3) -0.3667(5) 0.0277(7) Uani 1 1 d . . . . .
H4 H 0.1605 0.4909 -0.4283 0.033 Uiso 1 1 calc R U . . .
C5 C 0.23754(17) 0.5798(3) -0.3235(5) 0.0284(7) Uani 1 1 d . . . . .
H5 H 0.2180 0.6459 -0.3566 0.034 Uiso 1 1 calc R U . . .
C6 C 0.30080(14) 0.5761(2) -0.2312(6) 0.0235(6) Uani 1 1 d . . . . .
H6 H 0.3240 0.6395 -0.2000 0.028 Uiso 1 1 calc R U . . .
C7 C 0.41603(15) 0.2192(2) 0.1436(4) 0.0198(6) Uani 1 1 d . . . . .
H7A H 0.3699 0.2030 0.1157 0.030 Uiso 1 1 calc R U . . .
H7B H 0.4319 0.2022 0.2667 0.030 Uiso 1 1 calc R U . . .
H7C H 0.4396 0.1774 0.0684 0.030 Uiso 1 1 calc R U . . .
C91 C 0.4685(3) 0.9243(3) 0.2129(7) 0.0438(11) Uani 1 1 d . . . . .
D91 D 0.4467 0.9895 0.1877 0.053 Uiso 1 1 calc R U . . .
C92 C 0.4350(3) 0.8298(4) 0.1726(5) 0.0436(10) Uani 1 1 d . . . . .
D92 D 0.3908 0.8299 0.1198 0.052 Uiso 1 1 calc R U . . .
C93 C 0.4681(3) 0.7359(3) 0.2119(6) 0.0425(11) Uani 1 1 d . . . . .
D93 D 0.4464 0.6708 0.1857 0.051 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 C7 1.953(3) . ?
Zn1 N1 2.038(2) . ?
Zn1 N3 2.080(2) 5_665 ?
Zn1 N2 2.275(2) 6_566 ?
N1 N2 1.305(3) . ?
N1 C1 1.423(4) . ?
N2 N3 1.299(3) . ?
N2 Zn1 2.275(2) 6_565 ?
N3 N3 1.378(5) 5_665 ?
N3 Zn1 2.080(2) 5_665 ?
C1 C2 1.381(4) . ?
C1 C6 1.381(4) . ?
C2 C3 1.391(5) . ?
C3 C4 1.385(6) . ?
C4 C5 1.378(5) . ?
C5 C6 1.402(5) . ?
C91 C91 1.351(11) 2_655 ?
C91 C92 1.400(7) . ?
C92 C93 1.388(7) . ?
C93 C93 1.371(11) 2_655 ?

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
C7 Zn1 N1 133.58(12) . . ?
C7 Zn1 N3 135.89(11) . 5_665 ?
N1 Zn1 N3 74.75(9) . 5_665 ?
C7 Zn1 N2 110.91(11) . 6_566 ?
N1 Zn1 N2 105.02(9) . 6_566 ?
N3 Zn1 N2 84.52(9) 5_665 6_566 ?
N2 N1 C1 113.2(2) . . ?
N2 N1 Zn1 117.30(18) . . ?
C1 N1 Zn1 129.48(18) . . ?
N3 N2 N1 118.4(2) . . ?
N3 N2 Zn1 107.26(15) . 6_565 ?
N1 N2 Zn1 132.19(18) . 6_565 ?
N2 N3 N3 114.8(3) . 5_665 ?
N2 N3 Zn1 130.49(17) . 5_665 ?
N3 N3 Zn1 114.7(2) 5_665 5_665 ?
C2 C1 C6 120.2(3) . . ?
C2 C1 N1 117.8(3) . . ?
C6 C1 N1 121.9(3) . . ?
C1 C2 C3 120.0(3) . . ?
C4 C3 C2 120.3(4) . . ?
C5 C4 C3 119.6(3) . . ?
C4 C5 C6 120.4(3) . . ?
C1 C6 C5 119.5(3) . . ?
C91 C91 C92 121.0(3) 2_655 . ?
C93 C92 C91 118.1(5) . . ?
C93 C93 C92 120.9(3) 2_655 . ?

_refine_diff_density_max         1.017
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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_sg670m
_database_code_depnum_ccdc_archive 'CCDC 1408086'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-08-05 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         ?
_chemical_formula_sum            'C30 H34 N8 Zn2'
_chemical_formula_weight         637.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.0346(5)
_cell_length_b                   16.9894(8)
_cell_length_c                   10.1868(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.059(2)
_cell_angle_gamma                90
_cell_volume                     1546.57(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      33.06

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    1.583
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method       
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            44303
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.362
_diffrn_reflns_theta_max         33.260
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5932
_reflns_number_gt                4851
_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       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 (3.0-2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+0.3516P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5932
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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 0.97389(2) 0.07069(2) 0.78560(2) 0.01790(6) Uani 1 1 d . . . . .
N1 N 0.84763(13) 0.10315(7) 0.88639(12) 0.0166(2) Uani 1 1 d . . . . .
N2 N 0.86068(13) 0.05983(7) 0.99806(13) 0.0176(2) Uani 1 1 d . . . . .
N3 N 0.95900(13) 0.00370(7) 1.03998(12) 0.0178(2) Uani 1 1 d . . . . .
N4 N 0.81657(16) -0.01066(8) 0.63425(14) 0.0269(3) Uani 1 1 d . . . . .
C1 C 0.73726(14) 0.16241(8) 0.84700(14) 0.0171(2) Uani 1 1 d . . . . .
C2 C 0.64984(16) 0.17534(9) 0.92013(16) 0.0209(3) Uani 1 1 d . . . . .
H2 H 0.6636 0.1437 1.0023 0.025 Uiso 1 1 calc R U . . .
C3 C 0.54300(17) 0.23471(9) 0.87161(16) 0.0252(3) Uani 1 1 d . . . . .
H3 H 0.4836 0.2431 0.9211 0.030 Uiso 1 1 calc R U . . .
C4 C 0.52108(17) 0.28225(9) 0.75193(18) 0.0257(3) Uani 1 1 d . . . . .
H4 H 0.4480 0.3229 0.7202 0.031 Uiso 1 1 calc R U . . .
C5 C 0.60745(17) 0.26935(9) 0.68008(17) 0.0243(3) Uani 1 1 d . . . . .
H5 H 0.5933 0.3012 0.5981 0.029 Uiso 1 1 calc R U . . .
C6 C 0.71495(15) 0.21011(9) 0.72669(16) 0.0212(2) Uani 1 1 d . . . . .
H6 H 0.7737 0.2020 0.6765 0.025 Uiso 1 1 calc R U . . .
C7 C 1.08518(19) 0.12987(10) 0.70233(19) 0.0283(3) Uani 1 1 d . . . . .
H7A H 1.0947 0.0979 0.6269 0.042 Uiso 1 1 calc R U . . .
H7B H 1.1850 0.1426 0.7807 0.042 Uiso 1 1 calc R U . . .
H7C H 1.0315 0.1786 0.6577 0.042 Uiso 1 1 calc R U . . .
C8 C 0.73925(19) -0.05883(10) 0.56180(17) 0.0251(3) Uani 1 1 d . . . . .
C9 C 0.6414(2) -0.12096(11) 0.47007(19) 0.0339(4) Uani 1 1 d . . . . .
H9A H 0.5375 -0.1083 0.4455 0.051 Uiso 1 1 calc R U . . .
H9B H 0.6693 -0.1710 0.5237 0.051 Uiso 1 1 calc R U . . .
H9C H 0.6517 -0.1255 0.3792 0.051 Uiso 1 1 calc R U . . .
C10 C 0.6928(2) 0.14835(13) 0.3453(2) 0.0400(4) Uani 1 1 d . . . . .
H10 H 0.7648 0.1852 0.4079 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5423(2) 0.16271(12) 0.2968(2) 0.0405(4) Uani 1 1 d . . . . .
H11 H 0.5107 0.2095 0.3255 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4379(2) 0.10865(13) 0.2062(2) 0.0395(4) Uani 1 1 d . . . . .
H12 H 0.3342 0.1180 0.1735 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4842(2) 0.04102(13) 0.1634(2) 0.0376(4) Uani 1 1 d . . . . .
H13 H 0.4124 0.0041 0.1007 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6345(2) 0.02721(12) 0.2117(2) 0.0376(4) Uani 1 1 d . . . . .
H14 H 0.6663 -0.0192 0.1820 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7389(2) 0.08057(13) 0.3032(2) 0.0376(4) Uani 1 1 d . . . . .
H15 H 0.8426 0.0707 0.3372 0.045 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 C7 1.9594(15) . ?
Zn1 N3 2.0297(11) 3_757 ?
Zn1 N1 2.0365(11) . ?
Zn1 N4 2.1366(14) . ?
N1 N2 1.3104(16) . ?
N1 C1 1.4132(17) . ?
N2 N3 1.2968(16) . ?
N3 N3 1.402(2) 3_757 ?
N3 Zn1 2.0297(11) 3_757 ?
N4 C8 1.138(2) . ?
C1 C6 1.3998(19) . ?
C1 C2 1.4025(19) . ?
C2 C3 1.389(2) . ?
C3 C4 1.394(2) . ?
C4 C5 1.383(2) . ?
C5 C6 1.391(2) . ?
C8 C9 1.455(2) . ?
C10 C11 1.380(3) . ?
C10 C15 1.380(3) . ?
C11 C12 1.383(3) . ?
C12 C13 1.382(3) . ?
C13 C14 1.378(3) . ?
C14 C15 1.378(3) . ?

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
C7 Zn1 N3 132.15(6) . 3_757 ?
C7 Zn1 N1 133.41(6) . . ?
N3 Zn1 N1 76.23(4) 3_757 . ?
C7 Zn1 N4 113.52(7) . . ?
N3 Zn1 N4 94.06(5) 3_757 . ?
N1 Zn1 N4 96.55(5) . . ?
N2 N1 C1 113.74(11) . . ?
N2 N1 Zn1 116.50(9) . . ?
C1 N1 Zn1 129.55(9) . . ?
N3 N2 N1 117.35(11) . . ?
N2 N3 N3 115.74(13) . 3_757 ?
N2 N3 Zn1 130.24(9) . 3_757 ?
N3 N3 Zn1 113.82(11) 3_757 3_757 ?
C8 N4 Zn1 174.27(14) . . ?
C6 C1 C2 119.01(12) . . ?
C6 C1 N1 116.97(12) . . ?
C2 C1 N1 124.02(12) . . ?
C3 C2 C1 119.52(13) . . ?
C2 C3 C4 121.41(14) . . ?
C5 C4 C3 118.92(13) . . ?
C4 C5 C6 120.62(14) . . ?
C5 C6 C1 120.52(13) . . ?
N4 C8 C9 179.4(2) . . ?
C11 C10 C15 120.21(19) . . ?
C10 C11 C12 119.68(19) . . ?
C13 C12 C11 120.06(18) . . ?
C14 C13 C12 119.97(19) . . ?
C13 C14 C15 120.11(18) . . ?
C14 C15 C10 119.97(17) . . ?

_refine_diff_density_max         1.566
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.102

