# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_MAC-11
_database_code_depnum_ccdc_archive 'CCDC 1063268'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H34 N6 O10 Zn2'
_chemical_formula_weight         697.31

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           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                   39.356(13)
_cell_length_b                   9.332(3)
_cell_length_c                   9.842(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.864(4)
_cell_angle_gamma                90
_cell_volume                     3537(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4059
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.76

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.409
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8550
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.115
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3168
_reflns_number_gt                2811
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1177P)²+10.3523P]
 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_number_reflns         3168
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1687
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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 0.21419(2) 0.31089(4) 0.08561(4) 0.0230(2) Uani 1 1 d . . . . .
N1 N 0.24832(8) 0.1524(4) 0.1514(3) 0.0267(7) Uani 1 1 d . . . . .
N2 N 0.27597(8) 0.1155(3) 0.0938(3) 0.0248(7) Uani 1 1 d . . . . .
N3 N 0.27571(8) -0.0269(3) 0.2716(3) 0.0268(7) Uani 1 1 d . . . . .
O1 O 0.16600(8) 0.2710(4) 0.0823(4) 0.0453(8) Uani 1 1 d . . . . .
O2 O 0.16866(16) 0.0976(11) -0.0492(14) 0.263(8) Uani 1 1 d . . . . .
C1 C 0.15240(14) 0.1707(6) 0.0102(9) 0.070(2) Uani 1 1 d . . . . .
C2 C 0.11553(12) 0.1354(6) 0.0140(7) 0.0581(14) Uani 1 1 d . . . . .
C3 C 0.09809(17) 0.2111(11) 0.0905(9) 0.091(3) Uani 1 1 d . . . . .
H3 H 0.1087 0.2885 0.1417 0.110 Uiso 1 1 calc R U . . .
C4 C 0.0991(2) 0.0239(13) -0.0571(18) 0.200(8) Uani 1 1 d . . . . .
H4 H 0.1109 -0.0346 -0.1085 0.240 Uiso 1 1 calc R U . . .
C5 C 0.0640(2) -0.0052(11) -0.0543(15) 0.162(6) Uani 1 1 d . . . . .
H5 H 0.0529 -0.0813 -0.1062 0.195 Uiso 1 1 calc R U . . .
C6 C 0.0640(2) 0.1762(14) 0.0952(11) 0.139(5) Uani 1 1 d . . . . .
H6 H 0.0531 0.2285 0.1545 0.166 Uiso 1 1 calc R U . . .
C7 C 0.04629(15) 0.0738(8) 0.0211(8) 0.0711(18) Uani 1 1 d . . . . .
C8 C 0.00985(17) 0.0470(9) 0.0274(9) 0.091(2) Uani 1 1 d . . . . .
H8 H 0.0004 0.1114 0.0814 0.109 Uiso 1 1 calc R U . . .
C9 C 0.29185(10) 0.0084(4) 0.1680(4) 0.0286(8) Uani 1 1 d . . . . .
C10 C 0.32344(13) -0.0606(6) 0.1375(5) 0.0517(13) Uani 1 1 d . . . . .
H10A H 0.3170 -0.1456 0.0833 0.077 Uiso 1 1 calc R U . . .
H10B H 0.3389 -0.0857 0.2231 0.077 Uiso 1 1 calc R U . . .
H10C H 0.3349 0.0048 0.0865 0.077 Uiso 1 1 calc R U . . .
C11 C 0.24892(9) 0.0655(4) 0.2560(4) 0.0294(9) Uani 1 1 d . . . . .
C12 C 0.22331(14) 0.0723(7) 0.3477(6) 0.0579(16) Uani 1 1 d . . . . .
H12A H 0.2345 0.1077 0.4373 0.087 Uiso 1 1 calc R U . . .
H12B H 0.2143 -0.0219 0.3574 0.087 Uiso 1 1 calc R U . . .
H12C H 0.2047 0.1353 0.3076 0.087 Uiso 1 1 calc R U . . .
O3 O 0.1802(5) 0.7989(12) 0.1244(13) 0.268(8) Uani 1 1 d . . . . .
H3A H 0.1631 0.7419 0.1289 0.401 Uiso 1 1 d R U . . .
H3B H 0.1770 0.8822 0.1588 0.401 Uiso 1 1 d R U . . .
O4 O 0.0919(10) 0.667(2) 0.072(5) 0.68(3) Uani 1 1 d . . . . .
H4B H 0.0814 0.6373 0.1364 1.023 Uiso 1 1 d R U . . .
H4A H 0.1095 0.7191 0.1086 1.023 Uiso 1 1 d R U . . .
O5 O 0.0267(10) 0.433(4) 0.286(4) 0.77(5) Uani 1 1 d . . . . .
H5A H 0.0438 0.4081 0.3507 1.160 Uiso 1 1 d R U . . .
H5B H 0.0285 0.5244 0.2751 1.160 Uiso 1 1 d 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 O1 1.926(3) . ?
Zn1 N2 2.005(3) 7 ?
Zn1 N1 2.013(3) . ?
Zn1 N3 2.048(3) 4 ?
N1 C11 1.307(5) . ?
N1 N2 1.370(4) . ?
N2 C9 1.317(5) . ?
N2 Zn1 2.005(3) 7 ?
N3 C11 1.346(5) . ?
N3 C9 1.348(5) . ?
N3 Zn1 2.048(3) 4_545 ?
O1 C1 1.229(7) . ?
O2 C1 1.170(8) . ?
C1 C2 1.496(7) . ?
C2 C3 1.323(10) . ?
C2 C4 1.343(10) . ?
C3 C6 1.390(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.414(10) . ?
C4 H4 0.9300 . ?
C5 C7 1.338(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.312(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.470(8) . ?
C8 C8 1.221(15) 5 ?
C8 H8 0.9300 . ?
C9 C10 1.484(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.486(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O3 H3A 0.8656 . ?
O3 H3B 0.8675 . ?
O4 H4B 0.8657 . ?
O4 H4A 0.8630 . ?
O5 H5A 0.8615 . ?
O5 H5B 0.8604 . ?

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
O1 Zn1 N2 114.77(14) . 7 ?
O1 Zn1 N1 116.94(15) . . ?
N2 Zn1 N1 107.33(13) 7 . ?
O1 Zn1 N3 101.89(14) . 4 ?
N2 Zn1 N3 107.78(13) 7 4 ?
N1 Zn1 N3 107.44(13) . 4 ?
C11 N1 N2 106.4(3) . . ?
C11 N1 Zn1 127.7(3) . . ?
N2 N1 Zn1 125.9(2) . . ?
C9 N2 N1 106.7(3) . . ?
C9 N2 Zn1 126.4(3) . 7 ?
N1 N2 Zn1 126.3(2) . 7 ?
C11 N3 C9 103.7(3) . . ?
C11 N3 Zn1 126.1(2) . 4_545 ?
C9 N3 Zn1 130.1(3) . 4_545 ?
C1 O1 Zn1 117.9(3) . . ?
O2 C1 O1 120.9(5) . . ?
O2 C1 C2 121.1(6) . . ?
O1 C1 C2 117.6(5) . . ?
C3 C2 C4 117.4(6) . . ?
C3 C2 C1 121.1(6) . . ?
C4 C2 C1 121.5(6) . . ?
C2 C3 C6 120.7(8) . . ?
C2 C3 H3 119.6 . . ?
C6 C3 H3 119.6 . . ?
C2 C4 C5 120.4(8) . . ?
C2 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C7 C5 C4 121.8(8) . . ?
C7 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C7 C6 C3 123.9(8) . . ?
C7 C6 H6 118.1 . . ?
C3 C6 H6 118.1 . . ?
C6 C7 C5 115.6(6) . . ?
C6 C7 C8 120.8(7) . . ?
C5 C7 C8 123.6(7) . . ?
C8 C8 C7 129.8(12) 5 . ?
C8 C8 H8 115.1 5 . ?
C7 C8 H8 115.1 . . ?
N2 C9 N3 111.1(3) . . ?
N2 C9 C10 122.6(3) . . ?
N3 C9 C10 126.3(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 N3 112.0(3) . . ?
N1 C11 C12 123.2(3) . . ?
N3 C11 C12 124.8(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H3A O3 H3B 110.7 . . ?
H4B O4 H4A 109.9 . . ?
H5A O5 H5B 106.8 . . ?

_refine_diff_density_max         1.128
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.132

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_MAC-13
_database_code_depnum_ccdc_archive 'CCDC 1063269'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H28 N8 O8 Zn2'
_chemical_formula_weight         663.26

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           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                   38.503(5)
_cell_length_b                   9.4511(12)
_cell_length_c                   9.8023(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.578(2)
_cell_angle_gamma                90
_cell_volume                     3506.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1654
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      21.83

_exptl_crystal_description       sheet
_exptl_crystal_colour            organe
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.415
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10436
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.076
_diffrn_reflns_theta_max         25.198
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3144
_reflns_number_gt                2249
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1596P)²+1.2386P]
 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         3144
_refine_ls_number_parameters     201
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.2442
_refine_ls_wR_factor_gt          0.2065
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.004
_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 0.21400(2) 0.18806(7) 0.09078(7) 0.0219(3) Uani 1 1 d . . . . .
N1 N 0.24843(14) 0.3454(6) 0.1536(6) 0.0258(13) Uani 1 1 d . . . . .
N2 N 0.27630(13) 0.3840(6) 0.0912(5) 0.0217(11) Uani 1 1 d . . . . .
N3 N 0.27621(14) 0.5261(6) 0.2702(6) 0.0260(13) Uani 1 1 d . . . . .
O1 O 0.16480(13) 0.2266(6) 0.0915(6) 0.0424(14) Uani 1 1 d . . . . .
O2 O 0.1670(2) 0.3940(14) -0.0508(17) 0.195(8) Uani 1 1 d . . . . .
C1 C 0.24891(16) 0.4310(7) 0.2583(7) 0.0267(15) Uani 1 1 d . . . . .
C2 C 0.29230(18) 0.4922(7) 0.1644(7) 0.0301(16) Uani 1 1 d . . . . .
C3 C 0.2232(2) 0.4225(10) 0.3562(10) 0.057(3) Uani 1 1 d . . . . .
H3A H 0.2007 0.3903 0.3068 0.086 Uiso 1 1 calc R U . . .
H3B H 0.2205 0.5144 0.3947 0.086 Uiso 1 1 calc R U . . .
H3C H 0.2319 0.3574 0.4297 0.086 Uiso 1 1 calc R U . . .
C4 C 0.3234(2) 0.5633(10) 0.1264(9) 0.049(2) Uani 1 1 d . . . . .
H4A H 0.3341 0.5023 0.0676 0.074 Uiso 1 1 calc R U . . .
H4B H 0.3402 0.5842 0.2090 0.074 Uiso 1 1 calc R U . . .
H4C H 0.3161 0.6497 0.0780 0.074 Uiso 1 1 calc R U . . .
C5 C 0.1510(2) 0.3251(10) 0.0166(12) 0.055(3) Uani 1 1 d . . . . .
C6 C 0.1124(2) 0.3584(9) 0.0188(11) 0.050(2) Uani 1 1 d . . . . .
C7 C 0.0960(3) 0.4622(15) -0.0651(17) 0.114(6) Uani 1 1 d . . . . .
H7 H 0.1080 0.5087 -0.1263 0.137 Uiso 1 1 calc R U . . .
C8 C 0.0943(2) 0.2815(13) 0.0976(11) 0.063(3) Uani 1 1 d . . . . .
H8 H 0.1053 0.2068 0.1504 0.076 Uiso 1 1 calc R U . . .
C9 C 0.0589(3) 0.3134(11) 0.1006(13) 0.070(3) Uani 1 1 d . . . . .
H9 H 0.0466 0.2608 0.1562 0.084 Uiso 1 1 calc R U . . .
C10 C 0.0609(3) 0.4993(15) -0.0590(17) 0.104(5) Uani 1 1 d . . . . .
H10 H 0.0501 0.5758 -0.1094 0.125 Uiso 1 1 calc R U . . .
C11 C 0.0429(2) 0.4201(11) 0.0230(11) 0.058(3) Uani 1 1 d . . . . .
N4 N 0.0065(2) 0.4466(10) 0.0316(10) 0.074(3) Uani 1 1 d . . . . .
O7 O 0.1826(5) 0.6874(14) 0.1323(17) 0.182(6) Uani 1 1 d . U . . .
O8 O 0.0429(18) 0.894(4) -0.069(7) 0.23(2) Uani 0.3333 1 d . U P . .
O8'' O 0.0471(17) 0.839(5) 0.152(7) 0.21(2) Uani 0.3333 1 d . U P A 1
O8' O 0.0697(10) 0.862(3) 0.075(4) 0.105(9) Uani 0.3333 1 d . U P B 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 O1 1.930(5) . ?
Zn1 N2 2.008(5) 7 ?
Zn1 N1 2.012(5) . ?
Zn1 N3 2.038(5) 4_545 ?
N1 C1 1.304(8) . ?
N1 N2 1.378(7) . ?
N2 C2 1.333(9) . ?
N2 Zn1 2.008(5) 7 ?
N3 C2 1.341(8) . ?
N3 C1 1.372(8) . ?
N3 Zn1 2.038(5) 4 ?
O1 C5 1.243(10) . ?
O2 C5 1.177(12) . ?
C1 C3 1.503(10) . ?
C2 C4 1.479(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.525(10) . ?
C6 C8 1.345(14) . ?
C6 C7 1.358(14) . ?
C7 C10 1.410(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.399(12) . ?
C8 H8 0.9300 . ?
C9 C11 1.343(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(15) . ?
C10 H10 0.9300 . ?
C11 N4 1.442(11) . ?
N4 N4 1.242(16) 5_565 ?
O8 O8' 1.62(6) . ?

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
O1 Zn1 N2 114.2(2) . 7 ?
O1 Zn1 N1 116.8(2) . . ?
N2 Zn1 N1 107.6(2) 7 . ?
O1 Zn1 N3 101.6(2) . 4_545 ?
N2 Zn1 N3 107.3(2) 7 4_545 ?
N1 Zn1 N3 108.7(2) . 4_545 ?
C1 N1 N2 106.6(5) . . ?
C1 N1 Zn1 127.8(4) . . ?
N2 N1 Zn1 125.6(4) . . ?
C2 N2 N1 106.5(5) . . ?
C2 N2 Zn1 126.5(4) . 7 ?
N1 N2 Zn1 126.3(4) . 7 ?
C2 N3 C1 103.4(5) . . ?
C2 N3 Zn1 129.9(4) . 4 ?
C1 N3 Zn1 126.5(4) . 4 ?
C5 O1 Zn1 116.8(5) . . ?
N1 C1 N3 111.9(6) . . ?
N1 C1 C3 123.6(6) . . ?
N3 C1 C3 124.4(6) . . ?
N2 C2 N3 111.5(6) . . ?
N2 C2 C4 121.9(6) . . ?
N3 C2 C4 126.6(6) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 O1 122.5(8) . . ?
O2 C5 C6 120.2(9) . . ?
O1 C5 C6 117.2(8) . . ?
C8 C6 C7 120.4(8) . . ?
C8 C6 C5 120.4(8) . . ?
C7 C6 C5 119.0(9) . . ?
C6 C7 C10 119.7(11) . . ?
C6 C7 H7 120.2 . . ?
C10 C7 H7 120.2 . . ?
C6 C8 C9 120.3(9) . . ?
C6 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C11 C9 C8 119.8(10) . . ?
C11 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C7 118.7(10) . . ?
C11 C10 H10 120.7 . . ?
C7 C10 H10 120.7 . . ?
C9 C11 C10 120.8(8) . . ?
C9 C11 N4 116.6(9) . . ?
C10 C11 N4 122.6(9) . . ?
N4 N4 C11 114.8(11) 5_565 . ?

_refine_diff_density_max         1.376
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.251

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_MAC-14
_database_code_depnum_ccdc_archive 'CCDC 1063270'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 N6 O8 Zn2'
_chemical_formula_weight         605.17

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           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                   38.028(10)
_cell_length_b                   9.647(3)
_cell_length_c                   9.871(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.490(5)
_cell_angle_gamma                90
_cell_volume                     3590.3(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3483
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.51

_exptl_crystal_description       sheet
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.375
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            12625
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.080
_diffrn_reflns_theta_max         27.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4053
_reflns_number_gt                3017
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1448P)²+16.6767P]
 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_number_reflns         4053
_refine_ls_number_parameters     151
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0845
_refine_ls_wR_factor_ref         0.2759
_refine_ls_wR_factor_gt          0.2533
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.198
_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 0.28442(2) 0.17537(7) 0.40152(6) 0.0421(3) Uani 1 1 d . . . . .
N1 N 0.26802(14) -0.0310(5) 0.7579(5) 0.0491(12) Uani 1 1 d . . . . .
N2 N 0.24357(13) 0.1534(5) 0.6462(5) 0.0433(11) Uani 1 1 d . . . . .
N3 N 0.26879(14) 0.0978(5) 0.5743(5) 0.0471(12) Uani 1 1 d . . . . .
O1 O 0.3305(2) 0.2311(11) 0.3140(16) 0.162(5) Uani 1 1 d . U . . .
O2 O 0.3393(3) 0.096(2) 0.4590(13) 0.192(5) Uani 1 1 d . U . . .
C1 C 0.3509(3) 0.152(2) 0.3775(18) 0.145(7) Uani 1 1 d . . . . .
C2 C 0.38760(15) 0.1514(10) 0.3485(9) 0.108(4) Uani 1 1 d G U . . .
C3 C 0.4121(2) 0.0857(12) 0.4440(8) 0.158(6) Uani 1 1 d G U . . .
H3 H 0.4048 0.0453 0.5212 0.190 Uiso 1 1 calc R U . . .
C6 C 0.4476(2) 0.0804(13) 0.4242(9) 0.159(6) Uani 1 1 d G U . . .
H6 H 0.4641 0.0364 0.4881 0.191 Uiso 1 1 calc R U . . .
C7 C 0.45859(14) 0.1407(11) 0.3088(9) 0.110(4) Uani 1 1 d G U . . .
C5 C 0.43404(19) 0.2064(10) 0.2133(8) 0.118(4) Uani 1 1 d G U . . .
H5 H 0.4414 0.2467 0.1361 0.142 Uiso 1 1 calc R U . . .
C4 C 0.39854(17) 0.2117(10) 0.2332(9) 0.111(4) Uani 1 1 d G U . . .
H4 H 0.3821 0.2557 0.1693 0.133 Uiso 1 1 calc R U . . .
C8 C 0.4961(2) 0.1446(14) 0.2997(13) 0.112(4) Uani 1 1 d . . . . .
H8 H 0.5127 0.1471 0.3776 0.134 Uiso 1 1 calc R U . . .
C9 C 0.24465(17) 0.0723(6) 0.7555(6) 0.0503(15) Uani 1 1 d . . . . .
H9 H 0.2304 0.0862 0.8241 0.060 Uiso 1 1 calc R U . . .
C10 C 0.28218(17) -0.0093(6) 0.6416(6) 0.0489(15) Uani 1 1 d . . . . .
H10 H 0.2997 -0.0652 0.6126 0.059 Uiso 1 1 calc R U . . .
O3 O 0.1478(9) 0.176(3) 0.155(3) 0.361(16) Uani 1 1 d . U . . .
H3A H 0.1315 0.1123 0.1335 0.541 Uiso 1 1 d R U . . .
H3B H 0.1373 0.2490 0.2015 0.541 Uiso 1 1 d R U . . .
O4 O 0.1853(10) 0.158(3) 0.020(4) 0.408(18) Uani 1 1 d . U . . .
H4B H 0.1797 0.0559 0.0237 0.612 Uiso 1 1 d R U . . .
H4A H 0.2050 0.1688 -0.0058 0.612 Uiso 1 1 d 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 N2 1.988(5) 7_556 ?
Zn1 N3 2.021(5) . ?
Zn1 N1 2.027(5) 6 ?
Zn1 O1 2.121(10) . ?
Zn1 O2 2.226(13) . ?
N1 C9 1.333(8) . ?
N1 C10 1.346(7) . ?
N1 Zn1 2.027(5) 6_556 ?
N2 C9 1.329(7) . ?
N2 N3 1.375(6) . ?
N2 Zn1 1.988(5) 7_556 ?
N3 C10 1.296(8) . ?
O1 C1 1.20(2) . ?
O2 C1 1.11(2) . ?
C1 C2 1.461(11) . ?
C2 C3 1.3900 . ?
C2 C4 1.3900 . ?
C3 C6 1.3900 . ?
C3 H3 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C5 1.3900 . ?
C7 C8 1.440(10) . ?
C5 C4 1.3900 . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C8 C8 1.06(2) 2_655 ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
O3 H3A 0.8794 . ?
O3 H3B 0.9527 . ?
O4 H4B 1.0096 . ?
O4 H4A 0.8294 . ?

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
N2 Zn1 N3 107.48(19) 7_556 . ?
N2 Zn1 N1 107.4(2) 7_556 6 ?
N3 Zn1 N1 103.8(2) . 6 ?
N2 Zn1 O1 97.9(4) 7_556 . ?
N3 Zn1 O1 141.9(4) . . ?
N1 Zn1 O1 94.8(3) 6 . ?
N2 Zn1 O2 143.2(5) 7_556 . ?
N3 Zn1 O2 91.5(4) . . ?
N1 Zn1 O2 97.8(4) 6 . ?
O1 Zn1 O2 52.7(5) . . ?
C9 N1 C10 102.1(5) . . ?
C9 N1 Zn1 132.0(4) . 6_556 ?
C10 N1 Zn1 125.6(4) . 6_556 ?
C9 N2 N3 103.9(5) . . ?
C9 N2 Zn1 129.8(4) . 7_556 ?
N3 N2 Zn1 126.2(4) . 7_556 ?
C10 N3 N2 107.5(4) . . ?
C10 N3 Zn1 126.1(4) . . ?
N2 N3 Zn1 126.4(4) . . ?
C1 O1 Zn1 98.0(11) . . ?
C1 O2 Zn1 95.5(14) . . ?
O2 C1 O1 113.4(12) . . ?
O2 C1 C2 128(2) . . ?
O1 C1 C2 118.0(18) . . ?
C3 C2 C4 120.0 . . ?
C3 C2 C1 116.4(11) . . ?
C4 C2 C1 123.6(11) . . ?
C2 C3 C6 120.0 . . ?
C2 C3 H3 120.0 . . ?
C6 C3 H3 120.0 . . ?
C7 C6 C3 120.0 . . ?
C7 C6 H6 120.0 . . ?
C3 C6 H6 120.0 . . ?
C6 C7 C5 120.0 . . ?
C6 C7 C8 117.8(7) . . ?
C5 C7 C8 121.9(7) . . ?
C7 C5 C4 120.0 . . ?
C7 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 C2 120.0 . . ?
C5 C4 H4 120.0 . . ?
C2 C4 H4 120.0 . . ?
C8 C8 C7 117.3(16) 2_655 . ?
C8 C8 H8 121.4 2_655 . ?
C7 C8 H8 121.4 . . ?
N2 C9 N1 113.8(5) . . ?
N2 C9 H9 123.1 . . ?
N1 C9 H9 123.1 . . ?
N3 C10 N1 112.8(5) . . ?
N3 C10 H10 123.6 . . ?
N1 C10 H10 123.6 . . ?
H3A O3 H3B 108.0 . . ?
H4B O4 H4A 109.5 . . ?

_refine_diff_density_max         1.361
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.239

_shelxl_version_number           2013-2

