# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_p6522
_database_code_depnum_ccdc_archive 'CCDC 1444396'
_audit_update_record             
;
2015-12-28 deposited with the CCDC.
2016-04-26 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            'C36.50 H29.50 N3 O7 Zn'
_chemical_formula_weight         687.50

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      hexagonal
_space_group_IT_number           179
_space_group_name_H-M_alt        'P 65 2 2'
_space_group_name_Hall           'P 65 2 (0 0 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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'

_cell_length_a                   11.1967(4)
_cell_length_b                   11.1967(4)
_cell_length_c                   44.0828(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4786.1(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    273
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      4.56
_cell_measurement_theta_max      66.77

_exptl_crystal_description       block

_exptl_crystal_colour            colorless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             2133
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    1.534
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode'

_diffrn_measurement_device_type  'Bruker D8 goniometer'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            35785
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         4.560
_diffrn_reflns_theta_max         66.765
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2840
_reflns_number_gt                2819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.584
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 Instrument Service V4.2.7 (Bruker AXS Inc., 2015)'

_computing_cell_refinement       'APEX2 v2015.5 (Bruker AXS)'

_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'

_computing_structure_solution    'SHELXT (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

_computing_molecular_graphics    'XSHELL V6.3.1 (Bruker AXS Inc., 2004)'

_diffrn_source_type              'Bruker Turbo X-ray Source'


_diffrn_radiation_monochromator  'multilayered conforcal mirror'

_computing_publication_material  
'Generate Report V2014.1 (Bruker AXS Inc., 2014)'


_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)+(0.0391P)²+3.0319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1034 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2840
_refine_ls_number_parameters     234
_refine_ls_number_restraints     325
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.121
_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
Zn01 Zn 0.48155(2) 0.51845(2) 0.5833 0.01261(14) Uani 1 2 d S TU P . .
H1 H 0.653(4) 0.795(4) 0.7666(8) 0.040(11) Uiso 1 1 d . . . . .
O002 O 0.67544(19) 0.5389(2) 0.60344(4) 0.0179(4) Uani 1 1 d . U . . .
O003 O 0.48831(17) 0.47933(18) 0.63013(4) 0.0166(4) Uani 1 1 d . U . . .
O004 O 0.7067(2) 0.7598(2) 0.76609(4) 0.0285(5) Uani 1 1 d . U . . .
N005 N 0.5638(2) 0.7296(2) 0.58612(5) 0.0157(4) Uani 1 1 d . U . . .
C006 C 0.7609(2) 0.5543(3) 0.70926(5) 0.0145(5) Uani 1 1 d . U . . .
C007 C 0.6995(3) 0.6955(3) 0.73957(5) 0.0181(6) Uani 1 1 d . U . . .
C008 C 0.8279(3) 0.4756(3) 0.70584(6) 0.0182(5) Uani 1 1 d . U . . .
H008 H 0.8746 0.4659 0.7222 0.022 Uiso 1 1 calc R U . . .
C009 C 0.6860(3) 0.4994(3) 0.65624(5) 0.0152(5) Uani 1 1 d . U . . .
C00A C 0.6854(2) 0.5641(3) 0.68415(5) 0.0136(5) Uani 1 1 d . U . . .
C00B C 0.7682(3) 0.6229(3) 0.73702(5) 0.0154(5) Uani 1 1 d . U . . .
C00C C 0.6182(3) 0.6415(3) 0.68776(6) 0.0158(5) Uani 1 1 d . U . . .
H00C H 0.5689 0.6491 0.6716 0.019 Uiso 1 1 calc R U . . .
C00D C 0.6242(3) 0.7055(3) 0.71463(6) 0.0175(5) Uani 1 1 d . U . . .
H00D H 0.5790 0.7557 0.7166 0.021 Uiso 1 1 calc R U . . .
C00E C 0.5457(3) 0.7867(3) 0.61122(6) 0.0191(5) Uani 1 1 d . U . . .
H00E H 0.4908 0.7290 0.6267 0.023 Uiso 1 1 calc R U . . .
C00F C 0.6122(3) 0.5072(3) 0.62855(5) 0.0145(5) Uani 1 1 d . U . . .
C00G C 0.6834(3) 1.0158(3) 0.59182(6) 0.0209(6) Uani 1 1 d . U . . .
C00H C 0.7039(3) 0.9572(3) 0.56614(6) 0.0231(6) Uani 1 1 d . U . . .
H00H H 0.7578 1.0127 0.5503 0.028 Uiso 1 1 calc R U . . .
C00I C 0.6434(3) 0.8145(3) 0.56428(6) 0.0205(5) Uani 1 1 d . U . . .
H00I H 0.6591 0.7766 0.5470 0.025 Uiso 1 1 calc R U . . .
C00J C 0.7565(3) 0.4294(3) 0.65362(6) 0.0197(6) Uani 1 1 d . U . . .
H00J H 0.7594 0.3916 0.6350 0.024 Uiso 1 1 calc R U . . .
C00K C 0.6048(3) 0.9269(3) 0.61498(6) 0.0214(6) Uani 1 1 d . U . . .
H00K H 0.5923 0.9623 0.6330 0.026 Uiso 1 1 calc R U . . .
C00L C 0.8249(3) 0.4142(3) 0.67898(6) 0.0207(6) Uani 1 1 d . U . . .
H00L H 0.8682 0.3620 0.6773 0.025 Uiso 1 1 calc R U . . .
C00M C 0.7330(3) 1.1682(3) 0.59520(7) 0.0278(7) Uani 1 1 d . U . . .
H00A H 0.7775 1.1973 0.6148 0.033 Uiso 1 1 calc R U . . .
H00B H 0.6525 1.1792 0.5956 0.033 Uiso 1 1 calc R U . . .
C1S C 0.0081(15) -0.0049(15) 0.4583(2) 0.0473(13) Uani 0.25 1 d D U P A -1
H1SA H -0.0701 -0.0854 0.4501 0.071 Uiso 0.25 1 calc R U P A -1
H1SB H 0.0914 0.0003 0.4510 0.071 Uiso 0.25 1 calc R U P A -1
H1SC H 0.0055 0.0759 0.4520 0.071 Uiso 0.25 1 calc R U P A -1
N1S N 0.0042(7) -0.0136(11) 0.49305(13) 0.056(2) Uani 0.5 1 d D U P A -1
O1S O -0.1249(5) 0.1018(6) 0.50321(10) 0.0436(12) Uani 0.5 1 d D U P A -1
C2S C 0.1370(11) 0.009(2) 0.4998(4) 0.0473(13) Uani 0.5 1 d D U P A -1
H2SA H 0.1437 -0.0695 0.4935 0.071 Uiso 0.5 1 calc R U P A -1
H2SB H 0.2048 0.0896 0.4893 0.071 Uiso 0.5 1 calc R U P A -1
H2SC H 0.1529 0.0221 0.5213 0.071 Uiso 0.5 1 calc R U P A -1
C3S C -0.0189(7) 0.0952(8) 0.50132(18) 0.0473(13) Uani 0.5 1 d D U P A -1
H3SA H 0.0609 0.1768 0.5062 0.057 Uiso 0.5 1 calc R U P A -1


_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
Zn01 N005 2.068(2) 10_666 ?
Zn01 N005 2.068(2) . ?
Zn01 O003 2.1182(17) 10_666 ?
Zn01 O003 2.1183(17) . ?
Zn01 O002 2.2481(18) . ?
Zn01 O002 2.2482(18) 10_666 ?
Zn01 C00F 2.512(2) . ?
Zn01 C00F 2.512(2) 10_666 ?
O002 C00F 1.266(3) . ?
O003 C00F 1.262(3) . ?
O004 C007 1.354(3) . ?
O004 H1 0.87(4) . ?
N005 C00I 1.333(4) . ?
N005 C00E 1.343(3) . ?
C006 C008 1.423(4) . ?
C006 C00B 1.425(4) . ?
C006 C00A 1.430(3) . ?
C007 C00B 1.375(4) . ?
C007 C00D 1.423(4) . ?
C008 C00L 1.361(4) . ?
C008 H008 0.9300 . ?
C009 C00J 1.368(4) . ?
C009 C00A 1.430(3) . ?
C009 C00F 1.501(3) . ?
C00A C00C 1.412(4) . ?
C00B C00B 1.499(5) 11_656 ?
C00C C00D 1.368(4) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00E C00K 1.375(4) . ?
C00E H00E 0.9300 . ?
C00G C00H 1.384(4) . ?
C00G C00K 1.390(4) . ?
C00G C00M 1.514(4) . ?
C00H C00I 1.391(4) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J C00L 1.413(4) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M C00M 1.523(6) 10_776 ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C1S N1S 1.535(10) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
N1S C2S 1.410(7) . ?
N1S C3S 1.413(9) . ?
O1S C3S 1.229(7) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S H3SA 0.9300 . ?

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
N005 Zn01 N005 105.62(12) 10_666 . ?
N005 Zn01 O003 97.88(7) 10_666 10_666 ?
N005 Zn01 O003 96.71(7) . 10_666 ?
N005 Zn01 O003 96.71(7) 10_666 . ?
N005 Zn01 O003 97.88(7) . . ?
O003 Zn01 O003 155.75(9) 10_666 . ?
N005 Zn01 O002 154.11(8) 10_666 . ?
N005 Zn01 O002 90.28(8) . . ?
O003 Zn01 O002 100.44(6) 10_666 . ?
O003 Zn01 O002 60.30(6) . . ?
N005 Zn01 O002 90.28(8) 10_666 10_666 ?
N005 Zn01 O002 154.11(8) . 10_666 ?
O003 Zn01 O002 60.30(6) 10_666 10_666 ?
O003 Zn01 O002 100.44(6) . 10_666 ?
O002 Zn01 O002 83.14(10) . 10_666 ?
N005 Zn01 C00F 126.12(8) 10_666 . ?
N005 Zn01 C00F 94.16(8) . . ?
O003 Zn01 C00F 129.42(7) 10_666 . ?
O003 Zn01 C00F 30.12(7) . . ?
O002 Zn01 C00F 30.19(7) . . ?
O002 Zn01 C00F 92.59(7) 10_666 . ?
N005 Zn01 C00F 94.15(8) 10_666 10_666 ?
N005 Zn01 C00F 126.12(8) . 10_666 ?
O003 Zn01 C00F 30.12(7) 10_666 10_666 ?
O003 Zn01 C00F 129.42(7) . 10_666 ?
O002 Zn01 C00F 92.59(7) . 10_666 ?
O002 Zn01 C00F 30.19(7) 10_666 10_666 ?
C00F Zn01 C00F 113.61(11) . 10_666 ?
C00F O002 Zn01 86.54(14) . . ?
C00F O003 Zn01 92.49(14) . . ?
C007 O004 H1 113(3) . . ?
C00I N005 C00E 117.5(2) . . ?
C00I N005 Zn01 121.94(18) . . ?
C00E N005 Zn01 120.43(17) . . ?
C008 C006 C00B 121.3(2) . . ?
C008 C006 C00A 118.7(2) . . ?
C00B C006 C00A 120.0(2) . . ?
O004 C007 C00B 118.8(2) . . ?
O004 C007 C00D 120.4(2) . . ?
C00B C007 C00D 120.7(2) . . ?
C00L C008 C006 121.2(2) . . ?
C00L C008 H008 119.4 . . ?
C006 C008 H008 119.4 . . ?
C00J C009 C00A 120.9(2) . . ?
C00J C009 C00F 117.2(2) . . ?
C00A C009 C00F 121.9(2) . . ?
C00C C00A C009 123.2(2) . . ?
C00C C00A C006 118.5(2) . . ?
C009 C00A C006 118.3(2) . . ?
C007 C00B C006 119.4(2) . . ?
C007 C00B C00B 119.4(2) . 11_656 ?
C006 C00B C00B 121.2(3) . 11_656 ?
C00D C00C C00A 121.1(2) . . ?
C00D C00C H00C 119.4 . . ?
C00A C00C H00C 119.4 . . ?
C00C C00D C007 120.3(2) . . ?
C00C C00D H00D 119.9 . . ?
C007 C00D H00D 119.9 . . ?
N005 C00E C00K 122.8(2) . . ?
N005 C00E H00E 118.6 . . ?
C00K C00E H00E 118.6 . . ?
O003 C00F O002 120.6(2) . . ?
O003 C00F C009 120.6(2) . . ?
O002 C00F C009 118.7(2) . . ?
O003 C00F Zn01 57.38(12) . . ?
O002 C00F Zn01 63.27(13) . . ?
C009 C00F Zn01 178.02(17) . . ?
C00H C00G C00K 117.2(3) . . ?
C00H C00G C00M 124.1(3) . . ?
C00K C00G C00M 118.6(3) . . ?
C00G C00H C00I 119.5(2) . . ?
C00G C00H H00H 120.3 . . ?
C00I C00H H00H 120.3 . . ?
N005 C00I C00H 123.0(2) . . ?
N005 C00I H00I 118.5 . . ?
C00H C00I H00I 118.5 . . ?
C009 C00J C00L 120.4(2) . . ?
C009 C00J H00J 119.8 . . ?
C00L C00J H00J 119.8 . . ?
C00E C00K C00G 120.0(3) . . ?
C00E C00K H00K 120.0 . . ?
C00G C00K H00K 120.0 . . ?
C008 C00L C00J 120.4(3) . . ?
C008 C00L H00L 119.8 . . ?
C00J C00L H00L 119.8 . . ?
C00G C00M C00M 118.3(3) . 10_776 ?
C00G C00M H00A 107.7 . . ?
C00M C00M H00A 107.7 10_776 . ?
C00G C00M H00B 107.7 . . ?
C00M C00M H00B 107.7 10_776 . ?
H00A C00M H00B 107.1 . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S N1S C3S 115.0(10) . . ?
C2S N1S C1S 101.8(8) . . ?
C3S N1S C1S 102.4(7) . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S N1S 131.9(7) . . ?
O1S C3S H3SA 114.0 . . ?
N1S C3S H3SA 114.0 . . ?

_refine_diff_density_max         0.596
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_c2_a
_database_code_depnum_ccdc_archive 'CCDC 1444397'
_audit_update_record             
;
2015-12-28 deposited with the CCDC.
2016-04-26 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            'C72 H53 N5 O13 Zn2'
_chemical_formula_weight         1326.93

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           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   21.9801(10)
_cell_length_b                   13.6765(6)
_cell_length_c                   25.5651(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.217(2)
_cell_angle_gamma                90
_cell_volume                     7511.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    93
_cell_measurement_reflns_used    8074
_cell_measurement_theta_min      3.538
_cell_measurement_theta_max      67.058

_exptl_crystal_description       plate

_exptl_crystal_colour            'pale yellow'

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.273
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode'

_diffrn_measurement_device_type  'Bruker D8 goniometer'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_reflns_number            26112
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.538
_diffrn_reflns_theta_max         67.023
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.906
_reflns_number_total             12129
_reflns_number_gt                11470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_max     0.804
_reflns_Friedel_fraction_full    0.807

_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.

 Solvents appeared at several positions as disorder. And it
 caused to make alerts in checkcif. So, SQUEEZE treatment 
 in PLATON software was applied. Consequently, the large 
 solvent accessible void was appeared.
;

_computing_data_collection       
'Bruker Instrument Service (Bruker AXS Inc., 2014)'

_computing_cell_refinement       'APEX2 (Bruker AXS)'

_computing_data_reduction        'SAINT (Bruker AXS Inc., 2013)'

_computing_structure_solution    'SHELXT (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

_computing_molecular_graphics    'XSHELL V6.3.1 (Bruker AXS Inc., 2004)'

_diffrn_source_type              'Bruker Turbo X-ray Source'


_diffrn_radiation_monochromator  'multilayered conforcal mirror'

_computing_publication_material  'Generate Report (Bruker AXS Inc., 2014)'


_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)+(0.0453P)²+4.7534P] 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 4569 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12129
_refine_ls_number_parameters     869
_refine_ls_number_restraints     1950
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      0.970
_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
C1A C 0.96159(15) 1.0100(3) 0.90566(12) 0.0160(6) Uani 1 1 d . U . . .
C2A C 0.91836(16) 1.0226(3) 0.85102(12) 0.0179(7) Uani 1 1 d . U . . .
C3A C 0.85638(17) 1.0117(3) 0.84933(13) 0.0240(7) Uani 1 1 d . U . . .
H3AA H 0.8432 0.9951 0.8813 0.029 Uiso 1 1 calc R U . . .
C4A C 0.81101(18) 1.0243(3) 0.80173(15) 0.0314(9) Uani 1 1 d . U . . .
H4AA H 0.7683 1.0130 0.8014 0.038 Uiso 1 1 calc R U . . .
C5A C 0.82922(17) 1.0528(3) 0.75615(15) 0.0272(8) Uani 1 1 d . U . . .
H5AA H 0.7986 1.0630 0.7243 0.033 Uiso 1 1 calc R U . . .
C6A C 0.89280(16) 1.0675(3) 0.75553(13) 0.0216(7) Uani 1 1 d . U . . .
C7A C 0.93895(16) 1.0480(3) 0.80345(13) 0.0182(7) Uani 1 1 d . U . . .
C8A C 1.00251(16) 1.0571(3) 0.79957(13) 0.0232(8) Uani 1 1 d . U . . .
H8AA H 1.0343 1.0456 0.8304 0.028 Uiso 1 1 calc R U . . .
C9A C 1.01870(17) 1.0819(3) 0.75265(14) 0.0278(8) Uani 1 1 d . U . . .
H9AA H 1.0615 1.0844 0.7510 0.033 Uiso 1 1 calc R U . . .
C10A C 0.97289(17) 1.1041(3) 0.70633(13) 0.0261(8) Uani 1 1 d . U . . .
C11A C 0.91071(16) 1.0989(3) 0.70731(13) 0.0228(7) Uani 1 1 d . U . . .
C12A C 0.86328(15) 1.1301(3) 0.65903(13) 0.0218(7) Uani 1 1 d . U . . .
C13A C 0.85424(16) 1.2283(3) 0.64865(13) 0.0228(7) Uani 1 1 d . U . . .
C14A C 0.81164(17) 1.2608(3) 0.60142(14) 0.0244(7) Uani 1 1 d . U . . .
H14A H 0.8056 1.3288 0.5948 0.029 Uiso 1 1 calc R U . . .
C15A C 0.77957(16) 1.1947(3) 0.56574(13) 0.0219(7) Uani 1 1 d . U . . .
H15A H 0.7523 1.2176 0.5342 0.026 Uiso 1 1 calc R U . . .
C16A C 0.78624(16) 1.0923(3) 0.57494(14) 0.0222(7) Uani 1 1 d . U . . .
C17A C 0.82901(17) 1.0603(3) 0.62217(14) 0.0225(8) Uani 1 1 d . U . . .
C18A C 0.83794(19) 0.9585(3) 0.63093(15) 0.0307(9) Uani 1 1 d . U . . .
H18A H 0.8656 0.9362 0.6624 0.037 Uiso 1 1 calc R U . . .
C19A C 0.8075(2) 0.8920(4) 0.59500(16) 0.0350(9) Uani 1 1 d . U . . .
H19A H 0.8146 0.8242 0.6017 0.042 Uiso 1 1 calc R U . . .
C20A C 0.76547(19) 0.9223(4) 0.54782(16) 0.0303(9) Uani 1 1 d . U . . .
H20A H 0.7444 0.8753 0.5231 0.036 Uiso 1 1 calc R U . . .
C21A C 0.75551(17) 1.0215(3) 0.53813(14) 0.0256(8) Uani 1 1 d . U . . .
C22A C 0.70753(18) 1.0497(3) 0.48825(15) 0.0284(8) Uani 1 1 d . U . . .
C1B C 0.45871(19) 1.1180(3) 0.40694(13) 0.0276(8) Uani 1 1 d . U . . .
C2B C 0.41056(17) 1.1244(3) 0.35548(13) 0.0233(7) Uani 1 1 d . U . . .
C3B C 0.35161(18) 1.1540(3) 0.35920(14) 0.0275(8) Uani 1 1 d . U . . .
H3BA H 0.3422 1.1624 0.3935 0.033 Uiso 1 1 calc R U . . .
C4B C 0.30631(17) 1.1715(3) 0.31429(17) 0.0319(9) Uani 1 1 d . U . . .
H4BA H 0.2661 1.1915 0.3180 0.038 Uiso 1 1 calc R U . . .
C5B C 0.31845(17) 1.1603(3) 0.26354(15) 0.0273(8) Uani 1 1 d . U . . .
H5BA H 0.2874 1.1762 0.2329 0.033 Uiso 1 1 calc R U . . .
C6B C 0.37724(16) 1.1252(3) 0.25748(13) 0.0224(7) Uani 1 1 d . U . . .
C7B C 0.42412(16) 1.1047(3) 0.30412(13) 0.0213(7) Uani 1 1 d . U . . .
C8B C 0.48076(17) 1.0628(3) 0.29649(14) 0.0255(8) Uani 1 1 d . U . . .
H8BA H 0.5129 1.0490 0.3268 0.031 Uiso 1 1 calc R U . . .
C9B C 0.49003(17) 1.0419(3) 0.24648(14) 0.0256(8) Uani 1 1 d . U . . .
H9BA H 0.5281 1.0129 0.2425 0.031 Uiso 1 1 calc R U . . .
C10B C 0.44318(17) 1.0633(3) 0.20043(14) 0.0254(8) Uani 1 1 d . U . . .
C11B C 0.38833(15) 1.1072(3) 0.20521(13) 0.0227(7) Uani 1 1 d . U . . .
C12B C 0.34304(16) 1.1388(3) 0.15601(13) 0.0232(7) Uani 1 1 d . U . . .
C13B C 0.33511(18) 1.2370(3) 0.14445(14) 0.0273(8) Uani 1 1 d . U . . .
C14B C 0.29626(19) 1.2692(3) 0.09625(15) 0.0297(9) Uani 1 1 d . U . . .
H14B H 0.2903 1.3373 0.0896 0.036 Uiso 1 1 calc R U . . .
C15B C 0.26721(17) 1.2033(3) 0.05915(14) 0.0262(8) Uani 1 1 d . U . . .
H15B H 0.2430 1.2260 0.0261 0.031 Uiso 1 1 calc R U . . .
C16B C 0.27270(15) 1.1017(3) 0.06929(13) 0.0227(7) Uani 1 1 d . U . . .
C17B C 0.30957(17) 1.0696(3) 0.11852(14) 0.0223(7) Uani 1 1 d . U . . .
C18B C 0.31173(17) 0.9670(3) 0.13029(14) 0.0255(8) Uani 1 1 d . U . . .
H18B H 0.3363 0.9446 0.1632 0.031 Uiso 1 1 calc R U . . .
C19B C 0.27900(17) 0.9003(3) 0.09495(15) 0.0256(8) Uani 1 1 d . U . . .
H19B H 0.2800 0.8328 0.1038 0.031 Uiso 1 1 calc R U . . .
C20B C 0.24444(16) 0.9328(3) 0.04614(15) 0.0245(7) Uani 1 1 d . U . . .
H20B H 0.2222 0.8864 0.0218 0.029 Uiso 1 1 calc R U . . .
C21B C 0.24143(16) 1.0299(3) 0.03198(14) 0.0233(7) Uani 1 1 d . U . . .
C22B C 0.20886(17) 1.0576(3) -0.02432(14) 0.0244(8) Uani 1 1 d . U . . .
C1C C 0.5980(9) 0.9098(7) 0.5174(3) 0.034(2) Uani 0.652(9) 1 d D U P A 1
H1CA H 0.6157 0.9436 0.5495 0.040 Uiso 0.652(9) 1 calc R U P A 1
C2C C 0.5988(5) 0.8075(7) 0.5179(4) 0.033(2) Uani 0.652(9) 1 d D U P A 1
H2CA H 0.6169 0.7735 0.5497 0.040 Uiso 0.652(9) 1 calc R U P A 1
C3C C 0.5734(3) 0.7565(6) 0.4726(4) 0.0175(16) Uani 0.652(9) 1 d . U P A 1
C4C C 0.5479(4) 0.8114(5) 0.4273(3) 0.0201(15) Uani 0.652(9) 1 d D U P A 1
H4CA H 0.5296 0.7794 0.3949 0.024 Uiso 0.652(9) 1 calc R U P A 1
C5C C 0.5492(6) 0.9122(5) 0.4296(3) 0.0201(16) Uani 0.652(9) 1 d D U P A 1
H5CA H 0.5319 0.9481 0.3981 0.024 Uiso 0.652(9) 1 calc R U P A 1
C6C C 0.5706(3) 0.6503(5) 0.4679(3) 0.0236(15) Uani 0.652(9) 1 d . U P A 1
H6CA H 0.5512 0.6244 0.4340 0.028 Uiso 0.652(9) 1 calc R U P A 1
C7C C 0.5929(3) 0.5854(6) 0.5067(3) 0.0221(14) Uani 0.652(9) 1 d . U P A 1
H7CA H 0.6123 0.6094 0.5410 0.027 Uiso 0.652(9) 1 calc R U P A 1
C8C C 0.6238(5) 0.3155(6) 0.5216(4) 0.0213(17) Uani 0.652(9) 1 d D U P A 1
H8CA H 0.6522 0.2735 0.5443 0.026 Uiso 0.652(9) 1 calc R U P A 1
C9C C 0.6281(3) 0.4148(5) 0.5315(3) 0.0238(16) Uani 0.652(9) 1 d D U P A 1
H9CA H 0.6581 0.4393 0.5609 0.029 Uiso 0.652(9) 1 calc R U P A 1
C10C C 0.5885(4) 0.4790(6) 0.4983(3) 0.0205(15) Uani 0.652(9) 1 d . U P A 1
C11C C 0.5461(4) 0.4366(6) 0.4563(4) 0.0206(16) Uani 0.652(9) 1 d D U P A 1
H11A H 0.5185 0.4767 0.4318 0.025 Uiso 0.652(9) 1 calc R U P A 1
C12C C 0.5443(4) 0.3361(6) 0.4502(3) 0.0223(17) Uani 0.652(9) 1 d D U P A 1
H12A H 0.5143 0.3092 0.4215 0.027 Uiso 0.652(9) 1 calc R U P A 1
C1D C 0.0990(3) 0.8044(3) 0.03961(16) 0.0430(12) Uani 1 1 d . U . . .
H1DA H 0.1100 0.8443 0.0706 0.052 Uiso 1 1 calc R U . . .
C2D C 0.1005(3) 0.7055(4) 0.04666(16) 0.0449(12) Uani 1 1 d . U . . .
H2DA H 0.1116 0.6790 0.0817 0.054 Uiso 1 1 calc R U . . .
C3D C 0.08599(19) 0.6433(3) 0.00271(15) 0.0232(8) Uani 1 1 d . U . . .
C4D C 0.0730(2) 0.6891(3) -0.04689(15) 0.0312(9) Uani 1 1 d . U . . .
H4DA H 0.0650 0.6511 -0.0787 0.037 Uiso 1 1 calc R U . . .
C5D C 0.0719(2) 0.7889(3) -0.04998(15) 0.0295(9) Uani 1 1 d . U . . .
H5DA H 0.0622 0.8177 -0.0846 0.035 Uiso 1 1 calc R U . . .
C6D C 0.0850(2) 0.5370(3) 0.00985(16) 0.0288(9) Uani 1 1 d . U . . .
H6DA H 0.0814 0.5123 0.0438 0.035 Uiso 1 1 calc R U . . .
C7D C 0.08890(19) 0.4733(3) -0.02853(14) 0.0242(8) Uani 1 1 d . U . . .
H7DA H 0.0937 0.4991 -0.0619 0.029 Uiso 1 1 calc R U . . .
C8D C 0.0809(2) 0.2167(3) 0.02468(15) 0.0316(9) Uani 1 1 d . U . . .
H8DA H 0.0794 0.1860 0.0577 0.038 Uiso 1 1 calc R U . . .
C9D C 0.0835(2) 0.3169(3) 0.02337(16) 0.0333(10) Uani 1 1 d . U . . .
H9DA H 0.0832 0.3533 0.0550 0.040 Uiso 1 1 calc R U . . .
C10D C 0.08634(18) 0.3659(3) -0.02369(15) 0.0250(8) Uani 1 1 d . U . . .
C11D C 0.08572(16) 0.3079(3) -0.06779(13) 0.0206(7) Uani 1 1 d . U . . .
H11B H 0.0867 0.3376 -0.1012 0.025 Uiso 1 1 calc R U . . .
C12D C 0.08376(17) 0.2077(3) -0.06442(14) 0.0232(7) Uani 1 1 d . U . . .
H12B H 0.0848 0.1705 -0.0956 0.028 Uiso 1 1 calc R U . . .
C1E C 0.5996(15) 0.9153(10) 0.5326(5) 0.027(4) Uani 0.348(9) 1 d D U P A 2
H1EA H 0.6141 0.9565 0.5626 0.033 Uiso 0.348(9) 1 calc R U P A 2
C2E C 0.6060(8) 0.8187(12) 0.5396(6) 0.027(3) Uani 0.348(9) 1 d D U P A 2
H2EA H 0.6256 0.7936 0.5736 0.033 Uiso 0.348(9) 1 calc R U P A 2
C3E C 0.5840(6) 0.7536(13) 0.4970(8) 0.022(3) Uani 0.348(9) 1 d . U P A 2
C4E C 0.5597(7) 0.7942(12) 0.4494(7) 0.017(3) Uani 0.348(9) 1 d D U P A 2
H4EA H 0.5451 0.7538 0.4192 0.020 Uiso 0.348(9) 1 calc R U P A 2
C5E C 0.5558(12) 0.8986(10) 0.4441(4) 0.024(3) Uani 0.348(9) 1 d D U P A 2
H5EA H 0.5397 0.9265 0.4100 0.029 Uiso 0.348(9) 1 calc R U P A 2
C6E C 0.5899(5) 0.6489(11) 0.5069(5) 0.027(3) Uani 0.348(9) 1 d . U P A 2
H6EA H 0.6074 0.6264 0.5421 0.032 Uiso 0.348(9) 1 calc R U P A 2
C7E C 0.5710(6) 0.5827(11) 0.4674(5) 0.029(3) Uani 0.348(9) 1 d . U P A 2
H7EA H 0.5537 0.6076 0.4328 0.034 Uiso 0.348(9) 1 calc R U P A 2
C8E C 0.6103(9) 0.3234(10) 0.5101(7) 0.020(3) Uani 0.348(9) 1 d D U P A 2
H8EA H 0.6404 0.2889 0.5355 0.024 Uiso 0.348(9) 1 calc R U P A 2
C9E C 0.6106(7) 0.4260(13) 0.5114(6) 0.025(3) Uani 0.348(9) 1 d D U P A 2
H9EA H 0.6368 0.4593 0.5402 0.030 Uiso 0.348(9) 1 calc R U P A 2
C10E C 0.5749(7) 0.4761(12) 0.4732(7) 0.020(3) Uani 0.348(9) 1 d . U P A 2
C11E C 0.5321(7) 0.4241(11) 0.4336(5) 0.025(3) Uani 0.348(9) 1 d D U P A 2
H11C H 0.5039 0.4578 0.4062 0.030 Uiso 0.348(9) 1 calc R U P A 2
C12E C 0.5324(9) 0.3229(10) 0.4359(7) 0.024(3) Uani 0.348(9) 1 d D U P A 2
H12C H 0.5048 0.2878 0.4088 0.028 Uiso 0.348(9) 1 calc R U P A 2
C1S C 0.54620(19) 0.8182(4) 0.18374(15) 0.0352(9) Uani 1 1 d . U . . .
H1SA H 0.5647 0.8041 0.2213 0.053 Uiso 1 1 calc R U . . .
H1SB H 0.5445 0.7581 0.1626 0.053 Uiso 1 1 calc R U . . .
H1SC H 0.5040 0.8437 0.1809 0.053 Uiso 1 1 calc R U . . .
C2S C 0.58512(18) 0.8930(3) 0.16284(14) 0.0303(8) Uani 1 1 d . U . . .
C3S C 0.6728(3) 0.7775(5) 0.1826(2) 0.0578(14) Uani 1 1 d . U . . .
H3SA H 0.7112 0.7892 0.2093 0.087 Uiso 1 1 calc R U . . .
H3SB H 0.6826 0.7410 0.1524 0.087 Uiso 1 1 calc R U . . .
H3SC H 0.6438 0.7395 0.1988 0.087 Uiso 1 1 calc R U . . .
C4S C 0.6844(2) 0.9426(5) 0.1429(3) 0.0637(15) Uani 1 1 d . U . . .
H4SA H 0.7263 0.9153 0.1463 0.096 Uiso 1 1 calc R U . . .
H4SB H 0.6665 0.9564 0.1051 0.096 Uiso 1 1 calc R U . . .
H4SC H 0.6867 1.0033 0.1636 0.096 Uiso 1 1 calc R U . . .
N1C N 0.5738 0.9615 0.4742 0.022 Uani 0.6521 1 d D U P A 1
N2C N 0.5820 0.2751 0.4821 0.018 Uani 0.6521 1 d D U P A 1
N1D N 0.0833 0.8488 -0.0077 0.019 Uani 1 1 d . U . . .
N2D N 0.0804 0.1592 -0.0187 0.019 Uani 1 1 d . U . . .
N1E N 0.5742 0.9572 0.4862 0.022 Uani 0.3479 1 d D U P A 2
N2E N 0.5696 0.2727 0.4746 0.020 Uani 0.3479 1 d D U P A 2
N1S N 0.6444 0.8711 0.1635 0.042 Uani 1 1 d . U . . .
O1A O 0.9369 1.0126 0.9448 0.025 Uani 1 1 d . U . . .
O2A O 1.0192 0.9961 0.9086 0.023 Uani 1 1 d . U . . .
O3A O 0.9893 1.1306 0.6599 0.029 Uani 1 1 d . U . . .
H3AB H 1.0265 1.1149 0.6612 0.044 Uiso 1 1 calc R U . . .
O4A O 0.88545(12) 1.2952(2) 0.68416(10) 0.0303(6) Uani 1 1 d . U . . .
H4AB H 0.8781 1.3518 0.6716 0.046 Uiso 1 1 calc R U . . .
O5A O 0.70785(13) 0.9998(3) 0.44658(10) 0.0360(6) Uani 1 1 d . U . . .
O6A O 0.67006(11) 1.1163(2) 0.49265(10) 0.0312(6) Uani 1 1 d . U . . .
O1B O 0.51572(13) 1.1202(2) 0.40532(9) 0.0339(6) Uani 1 1 d . U . . .
O2B O 0.44020(16) 1.1149(3) 0.44946(10) 0.0410(7) Uani 1 1 d . U . . .
O3B O 0.45361(12) 1.0433(2) 0.15115(9) 0.0286(6) Uani 1 1 d . U . . .
H3BB H 0.4899 1.0215 0.1541 0.043 Uiso 1 1 calc R U . . .
O4B O 0.36636(14) 1.3028(3) 0.18070(11) 0.0375(7) Uani 1 1 d . U . . .
H4BB H 0.3592 1.3598 0.1687 0.056 Uiso 1 1 calc R U . . .
O5B O 0.23171(13) 1.1192(3) -0.04916(10) 0.0362(7) Uani 1 1 d . U . . .
O6B O 0.15994(10) 1.0066(2) -0.04524(8) 0.0209(5) Uani 1 1 d . U . . .
O1S O 0.56259(13) 0.9729(3) 0.14328(11) 0.0368(7) Uani 1 1 d . U . . .
Zn01 Zn 0.07939(2) 1.00205(9) -0.01983(2) 0.01652(11) Uani 1 1 d . U . . .
Zn02 Zn 0.57735(2) 1.11678(10) 0.47563(2) 0.01900(12) Uani 1 1 d . 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
C1A O1A 1.236(3) . ?
C1A O2A 1.268(3) . ?
C1A C2A 1.524(4) . ?
C2A C3A 1.362(5) . ?
C2A C7A 1.427(5) . ?
C3A C4A 1.411(5) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.367(5) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.415(5) . ?
C5A H5AA 0.9500 . ?
C6A C11A 1.437(5) . ?
C6A C7A 1.441(5) . ?
C7A C8A 1.427(5) . ?
C8A C9A 1.364(5) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.415(5) . ?
C9A H9AA 0.9500 . ?
C10A O3A 1.360(3) . ?
C10A C11A 1.374(5) . ?
C11A C12A 1.499(4) . ?
C12A C13A 1.376(6) . ?
C12A C17A 1.437(5) . ?
C13A O4A 1.367(5) . ?
C13A C14A 1.433(5) . ?
C14A C15A 1.369(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.422(6) . ?
C15A H15A 0.9500 . ?
C16A C21A 1.418(5) . ?
C16A C17A 1.433(5) . ?
C17A C18A 1.417(6) . ?
C18A C19A 1.363(6) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.417(6) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.388(6) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.523(5) . ?
C22A O6A 1.249(5) . ?
C22A O5A 1.267(5) . ?
C1B O2B 1.239(5) . ?
C1B O1B 1.263(5) . ?
C1B C2B 1.506(5) . ?
C2B C3B 1.380(5) . ?
C2B C7B 1.432(5) . ?
C3B C4B 1.372(6) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.387(6) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.418(5) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.429(4) . ?
C6B C11B 1.429(5) . ?
C7B C8B 1.421(5) . ?
C8B C9B 1.367(5) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.421(5) . ?
C9B H9BA 0.9500 . ?
C10B O3B 1.355(4) . ?
C10B C11B 1.375(5) . ?
C11B C12B 1.493(4) . ?
C12B C13B 1.378(6) . ?
C12B C17B 1.434(5) . ?
C13B O4B 1.368(5) . ?
C13B C14B 1.413(5) . ?
C14B C15B 1.365(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.415(6) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.414(5) . ?
C16B C21B 1.438(5) . ?
C17B C18B 1.435(6) . ?
C18B C19B 1.375(6) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.389(5) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.375(6) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.514(5) . ?
C22B O5B 1.224(5) . ?
C22B O6B 1.298(5) . ?
C1C N1C 1.326(7) . ?
C1C C2C 1.399(13) . ?
C1C H1CA 0.9500 . ?
C2C C3C 1.365(11) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.394(10) . ?
C3C C6C 1.458(11) . ?
C4C C5C 1.380(10) . ?
C4C H4CA 0.9500 . ?
C5C N1C 1.335(6) . ?
C5C H5CA 0.9500 . ?
C6C C7C 1.343(11) . ?
C6C H6CA 0.9500 . ?
C7C C10C 1.472(11) . ?
C7C H7CA 0.9500 . ?
C8C N2C 1.332(7) . ?
C8C C9C 1.382(10) . ?
C8C H8CA 0.9500 . ?
C9C C10C 1.392(10) . ?
C9C H9CA 0.9500 . ?
C10C C11C 1.390(11) . ?
C11C C12C 1.383(11) . ?
C11C H11A 0.9500 . ?
C12C N2C 1.329(7) . ?
C12C H12A 0.9500 . ?
C1D N1D 1.331(4) . ?
C1D C2D 1.364(6) . ?
C1D H1DA 0.9500 . ?
C2D C3D 1.391(6) . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.389(6) . ?
C3D C6D 1.466(6) . ?
C4D C5D 1.366(6) . ?
C4D H4DA 0.9500 . ?
C5D N1D 1.338(4) . ?
C5D H5DA 0.9500 . ?
C6D C7D 1.328(6) . ?
C6D H6DA 0.9500 . ?
C7D C10D 1.477(6) . ?
C7D H7DA 0.9500 . ?
C8D N2D 1.358(4) . ?
C8D C9D 1.372(6) . ?
C8D H8DA 0.9500 . ?
C9D C10D 1.390(6) . ?
C9D H9DA 0.9500 . ?
C10D C11D 1.376(5) . ?
C11D C12D 1.374(5) . ?
C11D H11B 0.9500 . ?
C12D N2D 1.359(3) . ?
C12D H12B 0.9500 . ?
C1E N1E 1.330(9) . ?
C1E C2E 1.34(2) . ?
C1E H1EA 0.9500 . ?
C2E C3E 1.41(2) . ?
C2E H2EA 0.9500 . ?
C3E C4E 1.34(2) . ?
C3E C6E 1.46(2) . ?
C4E C5E 1.43(2) . ?
C4E H4EA 0.9500 . ?
C5E N1E 1.334(9) . ?
C5E H5EA 0.9500 . ?
C6E C7E 1.35(2) . ?
C6E H6EA 0.9500 . ?
C7E C10E 1.47(2) . ?
C7E H7EA 0.9500 . ?
C8E N2E 1.328(9) . ?
C8E C9E 1.40(2) . ?
C8E H8EA 0.9500 . ?
C9E C10E 1.31(2) . ?
C9E H9EA 0.9500 . ?
C10E C11E 1.419(19) . ?
C11E C12E 1.385(19) . ?
C11E H11C 0.9500 . ?
C12E N2E 1.332(9) . ?
C12E H12C 0.9500 . ?
C1S C2S 1.503(6) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S O1S 1.259(5) . ?
C2S N1S 1.333(4) . ?
C3S N1S 1.462(6) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4S N1S 1.485(6) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
N1C Zn02 2.1250(13) . ?
N2C Zn02 2.1723(13) 1_545 ?
N1D Zn01 2.1186(13) . ?
N2D Zn01 2.1500(13) 1_545 ?
N1E Zn02 2.2017(13) . ?
N2E Zn02 2.1384(13) 1_545 ?
O1A Zn01 2.0287(4) 2_656 ?
O2A Zn01 2.0192(4) 1_656 ?
O3A H3AB 0.8400 . ?
O4A H4AB 0.8400 . ?
O6A Zn02 1.992(3) . ?
O1B Zn02 2.009(2) . ?
O2B Zn02 2.032(3) 2_656 ?
O3B H3BB 0.8400 . ?
O4B H4BB 0.8400 . ?
O6B Zn01 2.012(2) . ?
Zn01 O2A 2.0192(4) 1_454 ?
Zn01 O1A 2.0289(4) 2_656 ?
Zn01 N2D 2.1500(13) 1_565 ?
Zn02 O2B 2.032(3) 2_656 ?
Zn02 N2E 2.1384(13) 1_565 ?
Zn02 N2C 2.1723(13) 1_565 ?

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
O1A C1A O2A 124.1(2) . . ?
O1A C1A C2A 116.3(3) . . ?
O2A C1A C2A 119.5(3) . . ?
C3A C2A C7A 119.7(3) . . ?
C3A C2A C1A 116.2(3) . . ?
C7A C2A C1A 124.1(3) . . ?
C2A C3A C4A 122.3(3) . . ?
C2A C3A H3AA 118.9 . . ?
C4A C3A H3AA 118.9 . . ?
C5A C4A C3A 119.3(3) . . ?
C5A C4A H4AA 120.4 . . ?
C3A C4A H4AA 120.4 . . ?
C4A C5A C6A 121.2(3) . . ?
C4A C5A H5AA 119.4 . . ?
C6A C5A H5AA 119.4 . . ?
C5A C6A C11A 120.2(3) . . ?
C5A C6A C7A 118.9(3) . . ?
C11A C6A C7A 120.9(3) . . ?
C8A C7A C2A 124.9(3) . . ?
C8A C7A C6A 116.6(3) . . ?
C2A C7A C6A 118.5(3) . . ?
C9A C8A C7A 121.6(3) . . ?
C9A C8A H8AA 119.2 . . ?
C7A C8A H8AA 119.2 . . ?
C8A C9A C10A 121.1(3) . . ?
C8A C9A H9AA 119.4 . . ?
C10A C9A H9AA 119.4 . . ?
O3A C10A C11A 118.6(3) . . ?
O3A C10A C9A 120.9(3) . . ?
C11A C10A C9A 120.5(3) . . ?
C10A C11A C6A 119.0(3) . . ?
C10A C11A C12A 119.4(3) . . ?
C6A C11A C12A 121.5(3) . . ?
C13A C12A C17A 119.2(3) . . ?
C13A C12A C11A 118.9(3) . . ?
C17A C12A C11A 121.8(4) . . ?
O4A C13A C12A 119.6(3) . . ?
O4A C13A C14A 119.9(3) . . ?
C12A C13A C14A 120.5(3) . . ?
C15A C14A C13A 120.6(4) . . ?
C15A C14A H14A 119.7 . . ?
C13A C14A H14A 119.7 . . ?
C14A C15A C16A 121.3(3) . . ?
C14A C15A H15A 119.4 . . ?
C16A C15A H15A 119.4 . . ?
C21A C16A C15A 123.0(3) . . ?
C21A C16A C17A 119.0(3) . . ?
C15A C16A C17A 117.8(3) . . ?
C18A C17A C16A 118.6(4) . . ?
C18A C17A C12A 120.9(3) . . ?
C16A C17A C12A 120.6(4) . . ?
C19A C18A C17A 121.1(4) . . ?
C19A C18A H18A 119.4 . . ?
C17A C18A H18A 119.4 . . ?
C18A C19A C20A 121.2(4) . . ?
C18A C19A H19A 119.4 . . ?
C20A C19A H19A 119.4 . . ?
C21A C20A C19A 119.2(4) . . ?
C21A C20A H20A 120.4 . . ?
C19A C20A H20A 120.4 . . ?
C20A C21A C16A 121.0(4) . . ?
C20A C21A C22A 116.9(4) . . ?
C16A C21A C22A 122.0(4) . . ?
O6A C22A O5A 126.2(4) . . ?
O6A C22A C21A 117.5(3) . . ?
O5A C22A C21A 116.2(4) . . ?
O2B C1B O1B 122.8(3) . . ?
O2B C1B C2B 117.9(4) . . ?
O1B C1B C2B 119.2(3) . . ?
C3B C2B C7B 119.9(3) . . ?
C3B C2B C1B 117.0(3) . . ?
C7B C2B C1B 123.1(3) . . ?
C4B C3B C2B 121.3(3) . . ?
C4B C3B H3BA 119.4 . . ?
C2B C3B H3BA 119.4 . . ?
C3B C4B C5B 120.9(3) . . ?
C3B C4B H4BA 119.5 . . ?
C5B C4B H4BA 119.5 . . ?
C4B C5B C6B 120.0(3) . . ?
C4B C5B H5BA 120.0 . . ?
C6B C5B H5BA 120.0 . . ?
C5B C6B C7B 119.2(3) . . ?
C5B C6B C11B 120.0(3) . . ?
C7B C6B C11B 120.7(3) . . ?
C8B C7B C6B 117.5(3) . . ?
C8B C7B C2B 124.1(3) . . ?
C6B C7B C2B 118.4(3) . . ?
C9B C8B C7B 121.4(3) . . ?
C9B C8B H8BA 119.3 . . ?
C7B C8B H8BA 119.3 . . ?
C8B C9B C10B 120.4(3) . . ?
C8B C9B H9BA 119.8 . . ?
C10B C9B H9BA 119.8 . . ?
O3B C10B C11B 119.6(3) . . ?
O3B C10B C9B 119.5(3) . . ?
C11B C10B C9B 120.8(3) . . ?
C10B C11B C6B 119.0(3) . . ?
C10B C11B C12B 119.5(3) . . ?
C6B C11B C12B 121.5(3) . . ?
C13B C12B C17B 118.4(3) . . ?
C13B C12B C11B 119.6(3) . . ?
C17B C12B C11B 121.9(3) . . ?
O4B C13B C12B 118.3(3) . . ?
O4B C13B C14B 120.6(4) . . ?
C12B C13B C14B 121.1(4) . . ?
C15B C14B C13B 120.5(4) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C14B C15B C16B 120.8(3) . . ?
C14B C15B H15B 119.6 . . ?
C16B C15B H15B 119.6 . . ?
C17B C16B C15B 118.5(3) . . ?
C17B C16B C21B 118.9(4) . . ?
C15B C16B C21B 122.6(3) . . ?
C16B C17B C12B 120.5(4) . . ?
C16B C17B C18B 118.5(4) . . ?
C12B C17B C18B 121.1(3) . . ?
C19B C18B C17B 121.5(3) . . ?
C19B C18B H18B 119.3 . . ?
C17B C18B H18B 119.3 . . ?
C18B C19B C20B 119.3(4) . . ?
C18B C19B H19B 120.4 . . ?
C20B C19B H19B 120.4 . . ?
C21B C20B C19B 122.2(4) . . ?
C21B C20B H20B 118.9 . . ?
C19B C20B H20B 118.9 . . ?
C20B C21B C16B 119.7(3) . . ?
C20B C21B C22B 118.6(3) . . ?
C16B C21B C22B 121.6(3) . . ?
O5B C22B O6B 123.4(3) . . ?
O5B C22B C21B 120.1(3) . . ?
O6B C22B C21B 116.1(3) . . ?
N1C C1C C2C 122.8(7) . . ?
N1C C1C H1CA 118.6 . . ?
C2C C1C H1CA 118.6 . . ?
C3C C2C C1C 120.1(7) . . ?
C3C C2C H2CA 119.9 . . ?
C1C C2C H2CA 119.9 . . ?
C2C C3C C4C 116.7(7) . . ?
C2C C3C C6C 125.6(8) . . ?
C4C C3C C6C 117.7(7) . . ?
C5C C4C C3C 120.2(6) . . ?
C5C C4C H4CA 119.9 . . ?
C3C C4C H4CA 119.9 . . ?
N1C C5C C4C 122.8(6) . . ?
N1C C5C H5CA 118.6 . . ?
C4C C5C H5CA 118.6 . . ?
C7C C6C C3C 126.5(7) . . ?
C7C C6C H6CA 116.8 . . ?
C3C C6C H6CA 116.8 . . ?
C6C C7C C10C 122.9(7) . . ?
C6C C7C H7CA 118.5 . . ?
C10C C7C H7CA 118.5 . . ?
N2C C8C C9C 123.8(6) . . ?
N2C C8C H8CA 118.1 . . ?
C9C C8C H8CA 118.1 . . ?
C8C C9C C10C 119.9(6) . . ?
C8C C9C H9CA 120.1 . . ?
C10C C9C H9CA 120.1 . . ?
C11C C10C C9C 116.1(7) . . ?
C11C C10C C7C 122.5(7) . . ?
C9C C10C C7C 121.5(7) . . ?
C12C C11C C10C 120.0(6) . . ?
C12C C11C H11A 120.0 . . ?
C10C C11C H11A 120.0 . . ?
N2C C12C C11C 123.7(6) . . ?
N2C C12C H12A 118.1 . . ?
C11C C12C H12A 118.1 . . ?
N1D C1D C2D 124.5(4) . . ?
N1D C1D H1DA 117.7 . . ?
C2D C1D H1DA 117.7 . . ?
C1D C2D C3D 120.3(4) . . ?
C1D C2D H2DA 119.9 . . ?
C3D C2D H2DA 119.9 . . ?
C4D C3D C2D 115.4(4) . . ?
C4D C3D C6D 123.7(4) . . ?
C2D C3D C6D 120.8(4) . . ?
C5D C4D C3D 120.1(4) . . ?
C5D C4D H4DA 120.0 . . ?
C3D C4D H4DA 120.0 . . ?
N1D C5D C4D 124.5(3) . . ?
N1D C5D H5DA 117.7 . . ?
C4D C5D H5DA 117.7 . . ?
C7D C6D C3D 123.6(4) . . ?
C7D C6D H6DA 118.2 . . ?
C3D C6D H6DA 118.2 . . ?
C6D C7D C10D 125.5(4) . . ?
C6D C7D H7DA 117.2 . . ?
C10D C7D H7DA 117.2 . . ?
N2D C8D C9D 123.5(3) . . ?
N2D C8D H8DA 118.3 . . ?
C9D C8D H8DA 118.3 . . ?
C8D C9D C10D 120.8(4) . . ?
C8D C9D H9DA 119.6 . . ?
C10D C9D H9DA 119.6 . . ?
C11D C10D C9D 115.9(4) . . ?
C11D C10D C7D 119.9(3) . . ?
C9D C10D C7D 124.2(4) . . ?
C12D C11D C10D 121.2(3) . . ?
C12D C11D H11B 119.4 . . ?
C10D C11D H11B 119.4 . . ?
N2D C12D C11D 123.3(3) . . ?
N2D C12D H12B 118.4 . . ?
C11D C12D H12B 118.4 . . ?
N1E C1E C2E 123.8(10) . . ?
N1E C1E H1EA 118.1 . . ?
C2E C1E H1EA 118.1 . . ?
C1E C2E C3E 120.8(11) . . ?
C1E C2E H2EA 119.6 . . ?
C3E C2E H2EA 119.6 . . ?
C4E C3E C2E 116.4(12) . . ?
C4E C3E C6E 124.8(16) . . ?
C2E C3E C6E 118.9(14) . . ?
C3E C4E C5E 120.2(11) . . ?
C3E C4E H4EA 119.9 . . ?
C5E C4E H4EA 119.9 . . ?
N1E C5E C4E 121.3(9) . . ?
N1E C5E H5EA 119.3 . . ?
C4E C5E H5EA 119.3 . . ?
C7E C6E C3E 121.7(14) . . ?
C7E C6E H6EA 119.2 . . ?
C3E C6E H6EA 119.2 . . ?
C6E C7E C10E 125.9(14) . . ?
C6E C7E H7EA 117.0 . . ?
C10E C7E H7EA 117.0 . . ?
N2E C8E C9E 122.5(10) . . ?
N2E C8E H8EA 118.7 . . ?
C9E C8E H8EA 118.7 . . ?
C10E C9E C8E 120.5(11) . . ?
C10E C9E H9EA 119.8 . . ?
C8E C9E H9EA 119.8 . . ?
C9E C10E C11E 118.1(13) . . ?
C9E C10E C7E 127.5(16) . . ?
C11E C10E C7E 114.3(13) . . ?
C12E C11E C10E 118.3(10) . . ?
C12E C11E H11C 120.9 . . ?
C10E C11E H11C 120.9 . . ?
N2E C12E C11E 123.0(9) . . ?
N2E C12E H12C 118.5 . . ?
C11E C12E H12C 118.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S N1S 120.1(4) . . ?
O1S C2S C1S 121.8(4) . . ?
N1S C2S C1S 118.0(3) . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N1S C4S H4SA 109.5 . . ?
N1S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
N1S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C1C N1C C5C 117.4(5) . . ?
C1C N1C Zn02 120.8(4) . . ?
C5C N1C Zn02 121.8(3) . . ?
C12C N2C C8C 116.5(5) . . ?
C12C N2C Zn02 124.5(4) . 1_545 ?
C8C N2C Zn02 119.0(4) . 1_545 ?
C1D N1D C5D 115.1(3) . . ?
C1D N1D Zn01 125.4(2) . . ?
C5D N1D Zn01 119.49(17) . . ?
C12D N2D C8D 115.3(3) . . ?
C12D N2D Zn01 118.64(17) . 1_545 ?
C8D N2D Zn01 126.00(18) . 1_545 ?
C1E N1E C5E 117.3(8) . . ?
C1E N1E Zn02 121.2(7) . . ?
C5E N1E Zn02 120.6(6) . . ?
C8E N2E C12E 117.2(8) . . ?
C8E N2E Zn02 118.1(6) . 1_545 ?
C12E N2E Zn02 124.0(6) . 1_545 ?
C2S N1S C3S 123.3(3) . . ?
C2S N1S C4S 119.8(3) . . ?
C3S N1S C4S 116.8(3) . . ?
C1A O1A Zn01 163.50(15) . 2_656 ?
C1A O2A Zn01 120.15(13) . 1_656 ?
C10A O3A H3AB 109.5 . . ?
C13A O4A H4AB 109.5 . . ?
C22A O6A Zn02 130.3(3) . . ?
C1B O1B Zn02 117.1(2) . . ?
C1B O2B Zn02 171.5(3) . 2_656 ?
C10B O3B H3BB 109.5 . . ?
C13B O4B H4BB 109.5 . . ?
C22B O6B Zn01 126.3(2) . . ?
O6B Zn01 O2A 99.25(6) . 1_454 ?
O6B Zn01 O1A 130.25(6) . 2_656 ?
O2A Zn01 O1A 130.29(2) 1_454 2_656 ?
O6B Zn01 N1D 93.85(8) . . ?
O2A Zn01 N1D 95.27(4) 1_454 . ?
O1A Zn01 N1D 86.63(3) 2_656 . ?
O6B Zn01 N2D 88.05(8) . 1_565 ?
O2A Zn01 N2D 93.14(4) 1_454 1_565 ?
O1A Zn01 N2D 85.41(4) 2_656 1_565 ?
N1D Zn01 N2D 170.97(2) . 1_565 ?
O6A Zn02 O1B 131.32(11) . . ?
O6A Zn02 O2B 100.58(12) . 2_656 ?
O1B Zn02 O2B 128.09(13) . 2_656 ?
O6A Zn02 N1C 91.87(9) . . ?
O1B Zn02 N1C 89.54(10) . . ?
O2B Zn02 N1C 89.45(10) 2_656 . ?
O6A Zn02 N2E 94.66(9) . 1_565 ?
O1B Zn02 N2E 85.90(10) . 1_565 ?
O2B Zn02 N2E 89.67(10) 2_656 1_565 ?
O6A Zn02 N2C 87.51(9) . 1_565 ?
O1B Zn02 N2C 93.28(10) . 1_565 ?
O2B Zn02 N2C 87.51(10) 2_656 1_565 ?
N1C Zn02 N2C 176.73(2) . 1_565 ?
O6A Zn02 N1E 91.54(9) . . ?
O1B Zn02 N1E 95.74(10) . . ?
O2B Zn02 N1E 81.65(10) 2_656 . ?
N2E Zn02 N1E 170.15(2) 1_565 . ?

_refine_diff_density_max         0.451
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.052

