# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1D
_database_code_depnum_ccdc_archive 'CCDC 1511625'
_audit_update_record             
;
2016-12-24 deposited with the CCDC.
2017-01-03 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         'C18 H30 N26 O4 Zn4, 2(C3 H7 N O), H2 O'
_chemical_formula_sum            'C24 H46 N28 O7 Zn4'
_chemical_formula_weight         1100.45

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.175(4)
_cell_length_b                   21.481(10)
_cell_length_c                   10.493(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.144(9)
_cell_angle_gamma                90
_cell_volume                     2290.0(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3846
_cell_measurement_theta_min      2.2187
_cell_measurement_theta_max      27.5438

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.142
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9008
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
RIGAKU/MSC(2004), CrystalClear Version 1.3.6,  
  Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX77381-5209, USA
;
_exptl_absorpt_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  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17816
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.163
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             9767
_reflns_number_gt                5556
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_max     0.958
_reflns_Friedel_fraction_full    0.973

_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+3.2044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(5)
_chemical_absolute_configuration none
_refine_ls_number_reflns         9767
_refine_ls_number_parameters     569
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1590
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.052
_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 0.4893(2) 0.42656(11) 0.3209(2) 0.0393(6) Uani 1 1 d . . . . .
Zn2 Zn 0.5282(2) 0.65311(11) 0.4850(2) 0.0412(7) Uani 1 1 d . . . . .
Zn3 Zn -0.0240(2) 0.47007(11) 0.0156(3) 0.0415(7) Uani 1 1 d . . . . .
Zn4 Zn 0.0145(2) 0.69784(11) 0.1835(2) 0.0425(7) Uani 1 1 d . . . . .
O1 O 0.5273(15) 0.5530(7) 0.4202(14) 0.046(4) Uani 1 1 d . . . . .
O2 O 0.4706(18) 0.4600(8) 0.4956(16) 0.060(5) Uani 1 1 d . . . . .
O3 O -0.0178(17) 0.5707(9) 0.0855(15) 0.057(5) Uani 1 1 d . . . . .
O4 O 0.0348(17) 0.6634(9) 0.0190(16) 0.058(5) Uani 1 1 d . . . . .
N1 N 0.8455(17) 0.4518(10) 0.1469(19) 0.049(5) Uani 1 1 d . . . . .
N2 N 0.8597(19) 0.3999(10) 0.2236(19) 0.056(6) Uani 1 1 d . . . . .
N3 N 0.7514(17) 0.3885(11) 0.2914(18) 0.050(5) Uani 1 1 d . . . . .
N4 N 0.6709(14) 0.4335(9) 0.2554(16) 0.037(4) Uani 1 1 d . . . . .
N5 N 0.4566(19) 0.3369(10) 0.3592(18) 0.045(5) Uani 1 1 d . . . . .
N6 N 0.3722(19) 0.3051(10) 0.2815(19) 0.056(5) Uani 1 1 d . . . . .
N7 N 0.3733(19) 0.2482(11) 0.327(2) 0.067(6) Uani 1 1 d . . . . .
N8 N 0.4547(18) 0.2432(10) 0.4328(19) 0.045(5) Uani 1 1 d . . . . .
N9 N 0.3557(16) 0.4504(10) 0.1875(18) 0.043(5) Uani 1 1 d . . . . .
N10 N 0.3681(18) 0.4383(12) 0.0639(18) 0.056(6) Uani 1 1 d . . . . .
N11 N 0.2548(19) 0.4506(8) -0.0025(18) 0.058(5) Uani 1 1 d . . . . .
N12 N 0.1653(15) 0.4616(10) 0.0869(17) 0.044(5) Uani 1 1 d . . . . .
N13 N -0.0477(17) 0.2885(9) -0.1493(17) 0.040(5) Uani 1 1 d . . . . .
N14 N -0.1370(17) 0.3227(9) -0.2199(18) 0.049(5) Uani 1 1 d . . . . .
N15 N -0.1391(17) 0.3793(7) -0.1777(17) 0.044(5) Uani 1 1 d . . . . .
N16 N -0.0494(17) 0.3840(9) -0.0776(16) 0.040(4) Uani 1 1 d . . . . .
N17 N 0.8407(16) 0.6860(10) 0.2527(19) 0.051(5) Uani 1 1 d . . . . .
N18 N 0.7383(17) 0.7299(11) 0.2236(19) 0.055(6) Uani 1 1 d . . . . .
N19 N 0.6407(16) 0.7199(12) 0.282(2) 0.062(6) Uani 1 1 d . . . . .
N20 N 0.6682(16) 0.6710(9) 0.3593(16) 0.036(4) Uani 1 1 d . . . . .
N21 N 0.1541(16) 0.6699(9) 0.3132(17) 0.038(4) Uani 1 1 d . . . . .
N22 N 0.1314(17) 0.6803(11) 0.4398(18) 0.054(6) Uani 1 1 d . . . . .
N23 N 0.2416(16) 0.6793(11) 0.5024(15) 0.061(6) Uani 1 1 d . . . . .
N24 N 0.3384(15) 0.6582(10) 0.4251(15) 0.041(4) Uani 1 1 d . . . . .
N25 N 0.554(2) 0.6060(11) 0.6432(18) 0.077(7) Uani 1 1 d . . . . .
H25A H 0.6387 0.5969 0.6566 0.093 Uiso 1 1 calc R U . . .
H25B H 0.5296 0.6292 0.7081 0.093 Uiso 1 1 calc R U . . .
N26 N -0.051(2) 0.5239(9) -0.151(2) 0.077(7) Uani 1 1 d . . . . .
H26A H -0.0123 0.5047 -0.2143 0.093 Uiso 1 1 calc R U . . .
H26B H -0.1362 0.5265 -0.1723 0.093 Uiso 1 1 calc R U . . .
C1 C 0.723(2) 0.4739(13) 0.169(2) 0.059(7) Uani 1 1 d . . . . .
C2 C 0.6560(19) 0.5313(10) 0.114(2) 0.048(5) Uani 1 1 d . . . . .
H2A H 0.5700 0.5350 0.1465 0.073 Uiso 1 1 calc R U . . .
H2B H 0.7073 0.5674 0.1374 0.073 Uiso 1 1 calc R U . . .
H2C H 0.6479 0.5279 0.0225 0.073 Uiso 1 1 calc R U . . .
C3 C 0.503(2) 0.2986(11) 0.447(2) 0.043(6) Uani 1 1 d . . . . .
C4 C 0.597(2) 0.3178(12) 0.5514(19) 0.055(7) Uani 1 1 d . . . . .
H4A H 0.6191 0.3609 0.5414 0.083 Uiso 1 1 calc R U . . .
H4B H 0.5580 0.3119 0.6317 0.083 Uiso 1 1 calc R U . . .
H4C H 0.6757 0.2931 0.5493 0.083 Uiso 1 1 calc R U . . .
C5 C 0.2249(15) 0.4667(10) 0.1939(18) 0.030(4) Uani 1 1 d . . . . .
C6 C 0.159(2) 0.4837(14) 0.312(2) 0.070(8) Uani 1 1 d . . . . .
H6A H 0.2233 0.4849 0.3830 0.105 Uiso 1 1 calc R U . . .
H6B H 0.1188 0.5239 0.3019 0.105 Uiso 1 1 calc R U . . .
H6C H 0.0931 0.4533 0.3288 0.105 Uiso 1 1 calc R U . . .
C7 C 0.006(2) 0.3273(11) -0.059(2) 0.045(6) Uani 1 1 d . . . . .
C8 C 0.109(3) 0.3092(13) 0.040(2) 0.079(9) Uani 1 1 d . . . . .
H8A H 0.1294 0.2659 0.0306 0.119 Uiso 1 1 calc R U . . .
H8B H 0.1863 0.3338 0.0298 0.119 Uiso 1 1 calc R U . . .
H8C H 0.0767 0.3164 0.1229 0.119 Uiso 1 1 calc R U . . .
C9 C 0.7849(17) 0.6526(9) 0.3376(17) 0.030(4) Uani 1 1 d . . . . .
C10 C 0.852(3) 0.6024(13) 0.403(3) 0.079(9) Uani 1 1 d . . . . .
H10A H 0.9376 0.5973 0.3707 0.119 Uiso 1 1 calc R U . . .
H10B H 0.8606 0.6115 0.4928 0.119 Uiso 1 1 calc R U . . .
H10C H 0.8022 0.5647 0.3899 0.119 Uiso 1 1 calc R U . . .
C11 C 0.274(2) 0.6592(10) 0.304(2) 0.049(6) Uani 1 1 d . . . . .
C12 C 0.337(2) 0.6429(15) 0.184(2) 0.069(8) Uani 1 1 d . U . . .
H12A H 0.4297 0.6369 0.2010 0.103 Uiso 1 1 calc R U . . .
H12B H 0.2986 0.6052 0.1493 0.103 Uiso 1 1 calc R U . . .
H12C H 0.3229 0.6760 0.1231 0.103 Uiso 1 1 calc R U . . .
C13 C 0.499(3) 0.5185(12) 0.505(2) 0.052(5) Uani 1 1 d . U . . .
C14 C 0.473(2) 0.5452(10) 0.6383(17) 0.064(5) Uani 1 1 d D U . . .
H14A H 0.3794 0.5563 0.6390 0.077 Uiso 1 1 calc R U . . .
C15 C 0.503(3) 0.5001(9) 0.7466(15) 0.111(6) Uani 1 1 d D U . . .
H15A H 0.4487 0.4639 0.7356 0.167 Uiso 1 1 calc R U . . .
H15B H 0.5943 0.4880 0.7467 0.167 Uiso 1 1 calc R U . . .
H15C H 0.4869 0.5198 0.8263 0.167 Uiso 1 1 calc R U . . .
C16 C 0.010(3) 0.6077(14) -0.004(3) 0.057(5) Uani 1 1 d . U . . .
C17 C 0.002(2) 0.5852(12) -0.138(2) 0.073(5) Uani 1 1 d D U . . .
H17A H -0.0490 0.6143 -0.1933 0.087 Uiso 1 1 calc R U . . .
C18 C 0.140(2) 0.5767(11) -0.186(2) 0.123(7) Uani 1 1 d D U . . .
H18A H 0.1856 0.6158 -0.1814 0.184 Uiso 1 1 calc R U . . .
H18B H 0.1870 0.5468 -0.1330 0.184 Uiso 1 1 calc R U . . .
H18C H 0.1336 0.5623 -0.2723 0.184 Uiso 1 1 calc R U . . .
O5 O 0.511(2) 0.6534(12) 0.8995(16) 0.130(10) Uani 1 1 d . . . . .
N27 N 0.414(4) 0.7489(19) 0.937(3) 0.129(14) Uani 1 1 d . . . . .
C31 C 0.525(4) 0.708(2) 0.943(3) 0.098(12) Uani 1 1 d . . . . .
H31A H 0.6066 0.7214 0.9776 0.118 Uiso 1 1 calc R U . . .
C32 C 0.299(3) 0.742(2) 0.848(4) 0.19(2) Uani 1 1 d . . . . .
H32A H 0.2372 0.7752 0.8622 0.286 Uiso 1 1 calc R U . . .
H32B H 0.3263 0.7451 0.7617 0.286 Uiso 1 1 calc R U . . .
H32C H 0.2576 0.7029 0.8603 0.286 Uiso 1 1 calc R U . . .
C33 C 0.419(3) 0.8103(15) 1.006(3) 0.113(11) Uani 1 1 d . . . . .
H33A H 0.3368 0.8315 0.9918 0.169 Uiso 1 1 calc R U . . .
H33B H 0.4365 0.8033 1.0955 0.169 Uiso 1 1 calc R U . . .
H33C H 0.4885 0.8353 0.9737 0.169 Uiso 1 1 calc R U . . .
O6 O 0.005(2) 0.4673(14) -0.393(2) 0.125(9) Uani 1 1 d . . . . .
N28 N 0.077(3) 0.3724(14) -0.437(2) 0.100(10) Uani 1 1 d . . . . .
C34 C 0.002(3) 0.418(2) -0.446(2) 0.083(12) Uani 1 1 d . . . . .
H34A H -0.0684 0.4124 -0.5051 0.100 Uiso 1 1 calc R U . . .
C35 C 0.204(3) 0.3854(13) -0.372(3) 0.128(14) Uani 1 1 d . . . . .
H35A H 0.2557 0.3481 -0.3684 0.192 Uiso 1 1 calc R U . . .
H35B H 0.2482 0.4169 -0.4181 0.192 Uiso 1 1 calc R U . . .
H35C H 0.1909 0.3998 -0.2869 0.192 Uiso 1 1 calc R U . . .
C36 C 0.046(4) 0.317(2) -0.502(4) 0.161(18) Uani 1 1 d . . . . .
H36A H 0.1143 0.2873 -0.4838 0.242 Uiso 1 1 calc R U . . .
H36B H -0.0361 0.3013 -0.4752 0.242 Uiso 1 1 calc R U . . .
H36C H 0.0390 0.3254 -0.5921 0.242 Uiso 1 1 calc R U . . .
O1W O 0.7463(18) 0.4905(9) 0.6471(18) 0.164(8) Uani 1 1 d . . . . .
H1WA H 0.8253 0.4965 0.6262 0.246 Uiso 1 1 d R U . . .
H1WB H 0.7111 0.4752 0.5785 0.246 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 N9 1.965(18) . ?
Zn1 O2 1.988(17) . ?
Zn1 N5 2.00(2) . ?
Zn1 N4 2.012(15) . ?
Zn2 N25 1.95(2) . ?
Zn2 N24 2.001(15) . ?
Zn2 N20 2.031(17) . ?
Zn2 N8 2.12(2) 2_656 ?
Zn2 O1 2.256(16) . ?
Zn3 N1 2.004(19) 1_455 ?
Zn3 N12 2.036(17) . ?
Zn3 N16 2.101(19) . ?
Zn3 N26 2.101(19) . ?
Zn3 O3 2.283(18) . ?
Zn4 O4 1.900(18) . ?
Zn4 N17 1.965(18) 1_455 ?
Zn4 N21 2.005(18) . ?
Zn4 N13 2.012(19) 2 ?
O1 C13 1.21(3) . ?
O2 C13 1.29(3) . ?
O3 C16 1.28(3) . ?
O4 C16 1.24(3) . ?
N1 C1 1.37(3) . ?
N1 N2 1.38(3) . ?
N1 Zn3 2.004(18) 1_655 ?
N2 N3 1.37(2) . ?
N3 N4 1.31(3) . ?
N4 C1 1.38(3) . ?
N5 C3 1.30(3) . ?
N5 N6 1.34(3) . ?
N6 N7 1.31(3) . ?
N7 N8 1.35(3) . ?
N8 C3 1.29(3) . ?
N8 Zn2 2.12(2) 2_646 ?
N9 N10 1.34(2) . ?
N9 C5 1.38(2) . ?
N10 N11 1.34(2) . ?
N11 N12 1.36(2) . ?
N12 C5 1.25(2) . ?
N13 C7 1.35(3) . ?
N13 N14 1.36(2) . ?
N13 Zn4 2.012(19) 2_545 ?
N14 N15 1.29(2) . ?
N15 N16 1.36(2) . ?
N16 C7 1.35(3) . ?
N17 C9 1.30(3) . ?
N17 N18 1.43(3) . ?
N17 Zn4 1.965(18) 1_655 ?
N18 N19 1.22(2) . ?
N19 N20 1.34(3) . ?
N20 C9 1.28(2) . ?
N21 C11 1.25(3) . ?
N21 N22 1.38(2) . ?
N22 N23 1.27(2) . ?
N23 N24 1.39(2) . ?
N24 C11 1.39(2) . ?
N25 C14 1.54(3) . ?
N25 H25A 0.8900 . ?
N25 H25B 0.8900 . ?
N26 C17 1.42(3) . ?
N26 H26A 0.8900 . ?
N26 H26B 0.8900 . ?
C1 C2 1.51(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.48(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.49(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.49(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.43(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.49(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.55(3) . ?
C14 C15 1.512(13) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.48(3) . ?
C17 C18 1.524(13) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O5 C31 1.26(4) . ?
N27 C31 1.43(5) . ?
N27 C32 1.47(4) . ?
N27 C33 1.50(5) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O6 C34 1.21(5) . ?
N28 C34 1.23(4) . ?
N28 C36 1.40(5) . ?
N28 C35 1.45(4) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O1W H1WA 0.8543 . ?
O1W H1WB 0.8522 . ?

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
N9 Zn1 O2 117.7(8) . . ?
N9 Zn1 N5 106.1(8) . . ?
O2 Zn1 N5 97.9(8) . . ?
N9 Zn1 N4 110.5(7) . . ?
O2 Zn1 N4 115.1(7) . . ?
N5 Zn1 N4 107.8(8) . . ?
N25 Zn2 N24 112.1(8) . . ?
N25 Zn2 N20 125.9(9) . . ?
N24 Zn2 N20 119.0(6) . . ?
N25 Zn2 N8 97.1(8) . 2_656 ?
N24 Zn2 N8 97.7(8) . 2_656 ?
N20 Zn2 N8 92.7(8) . 2_656 ?
N25 Zn2 O1 76.1(7) . . ?
N24 Zn2 O1 88.2(8) . . ?
N20 Zn2 O1 88.6(7) . . ?
N8 Zn2 O1 172.3(7) 2_656 . ?
N1 Zn3 N12 112.3(7) 1_455 . ?
N1 Zn3 N16 94.5(8) 1_455 . ?
N12 Zn3 N16 100.5(7) . . ?
N1 Zn3 N26 128.3(9) 1_455 . ?
N12 Zn3 N26 115.5(8) . . ?
N16 Zn3 N26 95.2(8) . . ?
N1 Zn3 O3 88.4(8) 1_455 . ?
N12 Zn3 O3 87.6(7) . . ?
N16 Zn3 O3 169.6(6) . . ?
N26 Zn3 O3 75.3(7) . . ?
O4 Zn4 N17 115.5(8) . 1_455 ?
O4 Zn4 N21 113.0(8) . . ?
N17 Zn4 N21 109.2(8) 1_455 . ?
O4 Zn4 N13 100.8(8) . 2 ?
N17 Zn4 N13 110.8(8) 1_455 2 ?
N21 Zn4 N13 106.9(8) . 2 ?
C13 O1 Zn2 111.2(14) . . ?
C13 O2 Zn1 112.9(16) . . ?
C16 O3 Zn3 110.8(16) . . ?
C16 O4 Zn4 121.5(17) . . ?
C1 N1 N2 104(2) . . ?
C1 N1 Zn3 133.9(18) . 1_655 ?
N2 N1 Zn3 120.5(15) . 1_655 ?
N3 N2 N1 112.8(18) . . ?
N4 N3 N2 103.1(18) . . ?
N3 N4 C1 113.4(16) . . ?
N3 N4 Zn1 114.8(13) . . ?
C1 N4 Zn1 131.5(15) . . ?
C3 N5 N6 108(2) . . ?
C3 N5 Zn1 133.8(16) . . ?
N6 N5 Zn1 118.5(16) . . ?
N7 N6 N5 105.0(19) . . ?
N6 N7 N8 112(2) . . ?
C3 N8 N7 103(2) . . ?
C3 N8 Zn2 140.5(16) . 2_646 ?
N7 N8 Zn2 116.1(17) . 2_646 ?
N10 N9 C5 103.8(17) . . ?
N10 N9 Zn1 122.9(14) . . ?
C5 N9 Zn1 131.5(14) . . ?
N9 N10 N11 110.0(17) . . ?
N10 N11 N12 105.4(16) . . ?
C5 N12 N11 108.9(16) . . ?
C5 N12 Zn3 136.4(13) . . ?
N11 N12 Zn3 114.6(14) . . ?
C7 N13 N14 106.1(18) . . ?
C7 N13 Zn4 131.1(15) . 2_545 ?
N14 N13 Zn4 122.8(13) . 2_545 ?
N15 N14 N13 110.2(16) . . ?
N14 N15 N16 108.1(16) . . ?
C7 N16 N15 107.4(18) . . ?
C7 N16 Zn3 133.5(15) . . ?
N15 N16 Zn3 119.0(12) . . ?
C9 N17 N18 99.8(15) . . ?
C9 N17 Zn4 139.6(15) . 1_655 ?
N18 N17 Zn4 119.8(15) . 1_655 ?
N19 N18 N17 112(2) . . ?
N18 N19 N20 107.0(19) . . ?
C9 N20 N19 107.4(17) . . ?
C9 N20 Zn2 138.2(14) . . ?
N19 N20 Zn2 114.0(13) . . ?
C11 N21 N22 108.5(18) . . ?
C11 N21 Zn4 131.5(16) . . ?
N22 N21 Zn4 117.1(14) . . ?
N23 N22 N21 107.8(15) . . ?
N22 N23 N24 109.8(15) . . ?
N23 N24 C11 102.4(16) . . ?
N23 N24 Zn2 122.6(12) . . ?
C11 N24 Zn2 133.0(15) . . ?
C14 N25 Zn2 111.4(13) . . ?
C14 N25 H25A 109.3 . . ?
Zn2 N25 H25A 109.3 . . ?
C14 N25 H25B 109.3 . . ?
Zn2 N25 H25B 109.3 . . ?
H25A N25 H25B 108.0 . . ?
C17 N26 Zn3 113.6(15) . . ?
C17 N26 H26A 108.8 . . ?
Zn3 N26 H26A 108.8 . . ?
C17 N26 H26B 108.8 . . ?
Zn3 N26 H26B 108.8 . . ?
H26A N26 H26B 107.7 . . ?
N1 C1 N4 106(2) . . ?
N1 C1 C2 128(2) . . ?
N4 C1 C2 126(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N8 C3 N5 112(2) . . ?
N8 C3 C4 125(2) . . ?
N5 C3 C4 123(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N12 C5 N9 110.8(18) . . ?
N12 C5 C6 123.6(16) . . ?
N9 C5 C6 125.5(16) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N16 C7 N13 108.1(18) . . ?
N16 C7 C8 127(2) . . ?
N13 C7 C8 125(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N20 C9 N17 113.3(18) . . ?
N20 C9 C10 124.6(18) . . ?
N17 C9 C10 122.1(17) . . ?
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 . . ?
N21 C11 N24 110.1(19) . . ?
N21 C11 C12 125(2) . . ?
N24 C11 C12 125(2) . . ?
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 . . ?
O1 C13 O2 127(2) . . ?
O1 C13 C14 120(2) . . ?
O2 C13 C14 112(2) . . ?
C15 C14 N25 115.4(18) . . ?
C15 C14 C13 113.8(18) . . ?
N25 C14 C13 103.2(18) . . ?
C15 C14 H14A 108.1 . . ?
N25 C14 H14A 108.1 . . ?
C13 C14 H14A 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 O3 120(3) . . ?
O4 C16 C17 120(3) . . ?
O3 C16 C17 120(3) . . ?
N26 C17 C16 113(2) . . ?
N26 C17 C18 102(2) . . ?
C16 C17 C18 110(2) . . ?
N26 C17 H17A 110.6 . . ?
C16 C17 H17A 110.6 . . ?
C18 C17 H17A 110.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C31 N27 C32 125(4) . . ?
C31 N27 C33 121(4) . . ?
C32 N27 C33 113(4) . . ?
O5 C31 N27 118(3) . . ?
O5 C31 H31A 120.8 . . ?
N27 C31 H31A 120.8 . . ?
N27 C32 H32A 109.5 . . ?
N27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N27 C33 H33A 109.5 . . ?
N27 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N27 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 N28 C36 121(3) . . ?
C34 N28 C35 114(3) . . ?
C36 N28 C35 124(3) . . ?
O6 C34 N28 132(3) . . ?
O6 C34 H34A 114.2 . . ?
N28 C34 H34A 114.2 . . ?
N28 C35 H35A 109.5 . . ?
N28 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N28 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N28 C36 H36A 109.5 . . ?
N28 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N28 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H1WA O1W H1WB 101.6 . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_2L
_database_code_depnum_ccdc_archive 'CCDC 1511626'
_audit_update_record             
;
2016-12-24 deposited with the CCDC.
2017-01-03 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         'C18 H30 N26 O6 Zn4, 2(C3 H7 N O)'
_chemical_formula_sum            'C24 H44 N28 O8 Zn4'
_chemical_formula_weight         1114.43

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.110(5)
_cell_length_b                   21.362(10)
_cell_length_c                   10.475(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.970(6)
_cell_angle_gamma                90
_cell_volume                     2256.8(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4016
_cell_measurement_theta_min      2.1690
_cell_measurement_theta_max      27.6610

_exptl_crystal_description       Prism
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.176
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8891
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
RIGAKU/MSC(2004), CrystalClear Version 1.3.6,  
  Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX77381-5209, USA
;
_exptl_absorpt_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  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17690
_diffrn_reflns_av_unetI/netI     0.1268
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9632
_reflns_number_gt                5152
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.997

_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+3.7221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.21(5)
_chemical_absolute_configuration none
_refine_ls_number_reflns         9632
_refine_ls_number_parameters     578
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.1810
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.030
_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 0.5081(3) 0.57648(13) 0.6915(3) 0.0363(8) Uani 1 1 d . . . . .
Zn2 Zn 0.4695(3) 0.35145(13) 0.5043(3) 0.0389(8) Uani 1 1 d . . . . .
Zn3 Zn 1.0254(2) 0.52473(13) 0.9956(3) 0.0369(8) Uani 1 1 d . . . . .
Zn4 Zn 0.9879(3) 0.29985(13) 0.8087(3) 0.0372(8) Uani 1 1 d . . . . .
O1 O 0.4717(19) 0.4515(10) 0.574(2) 0.062(6) Uani 1 1 d . . . . .
O2 O 0.5257(17) 0.5462(9) 0.5121(19) 0.045(5) Uani 1 1 d . . . . .
O3 O 1.0245(17) 0.4265(7) 0.9164(14) 0.035(4) Uani 1 1 d . . . . .
O4 O 0.985(2) 0.3316(9) 0.9759(19) 0.059(6) Uani 1 1 d . . . . .
O7 O 0.3163(11) 0.5176(5) 0.2688(16) 0.108(7) Uani 1 1 d . . . . .
H7A H 0.2856 0.5436 0.2172 0.161 Uiso 1 1 calc DR U . . .
O8 O 0.793(3) 0.4210(14) 1.178(3) 0.223(10) Uani 1 1 d D U . . .
H8D H 0.7328 0.3957 1.1642 0.335 Uiso 1 1 calc R U . . .
N1 N 0.1600(16) 0.5472(10) 0.8703(19) 0.034(5) Uani 1 1 d . . . . .
N2 N 0.136(2) 0.5996(12) 0.795(3) 0.057(7) Uani 1 1 d . . . . .
N3 N 0.237(2) 0.6133(12) 0.731(2) 0.056(7) Uani 1 1 d . . . . .
N4 N 0.3332(17) 0.5658(9) 0.758(2) 0.044(6) Uani 1 1 d . . . . .
N5 N 0.540(2) 0.6673(11) 0.658(2) 0.040(5) Uani 1 1 d . U . . .
N6 N 0.635(2) 0.6993(9) 0.7308(19) 0.046(6) Uani 1 1 d . . . . .
N7 N 0.642(2) 0.7564(11) 0.683(2) 0.054(7) Uani 1 1 d . . . . .
N8 N 0.5493(19) 0.7632(11) 0.579(2) 0.057(7) Uani 1 1 d . . . . .
N9 N 0.6510(17) 0.5496(10) 0.826(2) 0.043(6) Uani 1 1 d . . . . .
N10 N 0.622(2) 0.5544(13) 0.947(2) 0.061(7) Uani 1 1 d . . . . .
N11 N 0.7389(17) 0.5443(11) 1.016(2) 0.048(6) Uani 1 1 d . U . . .
N12 N 0.8341(16) 0.5327(10) 0.9278(19) 0.040(5) Uani 1 1 d . . . . .
N13 N 1.0520(18) 0.7094(10) 1.159(2) 0.034(5) Uani 1 1 d . . . . .
N14 N 1.1433(16) 0.6755(11) 1.231(2) 0.050(7) Uani 1 1 d . . . . .
N15 N 1.1403(17) 0.6193(9) 1.196(2) 0.036(5) Uani 1 1 d . U . . .
N16 N 1.0502(18) 0.6135(9) 1.0923(17) 0.032(5) Uani 1 1 d . . . . .
N17 N 0.1678(17) 0.3112(11) 0.739(2) 0.047(6) Uani 1 1 d . . . . .
N18 N 0.2553(17) 0.2688(11) 0.767(2) 0.054(7) Uani 1 1 d . . . . .
N19 N 0.3601(19) 0.2781(13) 0.703(2) 0.054(7) Uani 1 1 d . . . . .
N20 N 0.337(2) 0.3308(10) 0.636(2) 0.049(6) Uani 1 1 d . . . . .
N21 N 0.8561(15) 0.3299(9) 0.6825(18) 0.031(5) Uani 1 1 d . U . . .
N22 N 0.8651(16) 0.3172(11) 0.553(2) 0.042(6) Uani 1 1 d . . . . .
N23 N 0.755(2) 0.3257(12) 0.487(2) 0.059(7) Uani 1 1 d . . . . .
N24 N 0.6617(16) 0.3441(10) 0.5656(18) 0.038(5) Uani 1 1 d . . . . .
N25 N 0.4384(14) 0.4048(6) 0.3418(15) 0.029(3) Uani 1 1 d . . . . .
H25A H 0.4669 0.3844 0.2750 0.035 Uiso 1 1 calc R U . . .
H25B H 0.3521 0.4123 0.3265 0.035 Uiso 1 1 calc R U . . .
N26 N 1.042(2) 0.4712(10) 1.153(2) 0.100(7) Uani 1 1 d D U . . .
H26A H 1.1172 0.4822 1.1963 0.120 Uiso 1 1 calc R U . . .
H26B H 0.9764 0.4824 1.2009 0.120 Uiso 1 1 calc R U . . .
C1 C 0.2819(18) 0.5283(12) 0.841(2) 0.030(5) Uani 1 1 d . U . . .
C2 C 0.346(2) 0.4660(11) 0.891(2) 0.040(6) Uani 1 1 d . . . . .
H2A H 0.2905 0.4469 0.9511 0.061 Uiso 1 1 calc R U . . .
H2B H 0.3551 0.4381 0.8205 0.061 Uiso 1 1 calc R U . . .
H2C H 0.4318 0.4744 0.9327 0.061 Uiso 1 1 calc R U . . .
C3 C 0.486(3) 0.7073(14) 0.577(3) 0.050(8) Uani 1 1 d . . . . .
C4 C 0.380(2) 0.6900(13) 0.467(3) 0.059(8) Uani 1 1 d . . . . .
H4A H 0.3549 0.7270 0.4196 0.089 Uiso 1 1 calc R U . . .
H4B H 0.4169 0.6600 0.4113 0.089 Uiso 1 1 calc R U . . .
H4C H 0.3038 0.6724 0.5031 0.089 Uiso 1 1 calc R U . . .
C5 C 0.7758(17) 0.5334(12) 0.814(3) 0.031(6) Uani 1 1 d . . . . .
C6 C 0.842(3) 0.5147(16) 0.696(3) 0.075(10) Uani 1 1 d . . . . .
H6A H 0.7808 0.5187 0.6227 0.113 Uiso 1 1 calc R U . . .
H6B H 0.9174 0.5413 0.6865 0.113 Uiso 1 1 calc R U . . .
H6C H 0.8712 0.4720 0.7043 0.113 Uiso 1 1 calc R U . . .
C7 C 0.999(2) 0.6701(12) 1.067(2) 0.026(5) Uani 1 1 d . . . . .
C8 C 0.900(3) 0.6868(14) 0.977(3) 0.072(10) Uani 1 1 d . . . . .
H8A H 0.8852 0.7311 0.9811 0.109 Uiso 1 1 calc R U . . .
H8B H 0.9264 0.6761 0.8930 0.109 Uiso 1 1 calc R U . . .
H8C H 0.8204 0.6648 0.9929 0.109 Uiso 1 1 calc R U . . .
C9 C 0.218(2) 0.3508(14) 0.658(3) 0.047(7) Uani 1 1 d . . . . .
C10 C 0.147(2) 0.4020(12) 0.598(3) 0.076(10) Uani 1 1 d . . . . .
H10A H 0.0622 0.4059 0.6329 0.115 Uiso 1 1 calc R U . . .
H10B H 0.1966 0.4400 0.6133 0.115 Uiso 1 1 calc R U . . .
H10C H 0.1351 0.3945 0.5076 0.115 Uiso 1 1 calc R U . . .
C11 C 0.725(2) 0.3452(13) 0.683(3) 0.037(6) Uani 1 1 d . . . . .
C12 C 0.665(2) 0.3565(14) 0.809(2) 0.056(8) Uani 1 1 d . . . . .
H12A H 0.7329 0.3547 0.8772 0.084 Uiso 1 1 calc R U . . .
H12B H 0.6238 0.3970 0.8075 0.084 Uiso 1 1 calc R U . . .
H12C H 0.5994 0.3250 0.8215 0.084 Uiso 1 1 calc R U . . .
C13 C 0.4946(15) 0.4889(8) 0.4949(14) 0.018(3) Uani 1 1 d . . . . .
C14 C 0.5106(14) 0.4646(6) 0.3595(13) 0.025(3) Uani 1 1 d . . . . .
H14A H 0.6049 0.4579 0.3476 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4539(11) 0.5142(6) 0.2619(12) 0.031(3) Uani 1 1 d . U . . .
H15A H 0.4936 0.5547 0.2815 0.037 Uiso 1 1 calc DR U . . .
H15B H 0.4746 0.5024 0.1761 0.037 Uiso 1 1 calc DR U . . .
C16 C 1.007(3) 0.3876(15) 1.006(2) 0.101(8) Uani 1 1 d D U . . .
C17 C 1.041(3) 0.4004(10) 1.148(2) 0.124(7) Uani 1 1 d D U . . .
H17A H 1.1221 0.3802 1.1839 0.149 Uiso 1 1 calc R U . . .
C18 C 0.916(3) 0.3874(13) 1.219(3) 0.161(8) Uani 1 1 d D U . . .
H18A H 0.8982 0.3428 1.2129 0.194 Uiso 1 1 calc R U . . .
H18B H 0.9375 0.3966 1.3090 0.194 Uiso 1 1 calc R U . . .
O5 O 0.526(3) 0.3544(11) 0.106(3) 0.145(12) Uani 1 1 d D . . . .
N27 N 0.575(2) 0.2554(11) 0.052(2) 0.076(9) Uani 1 1 d D . . . .
C31 C 0.491(2) 0.3022(14) 0.059(3) 0.093(12) Uani 1 1 d D U . . .
H31A H 0.4035 0.2965 0.0286 0.112 Uiso 1 1 calc R U . . .
C32 C 0.703(3) 0.255(2) 0.130(4) 0.16(2) Uani 1 1 d D . . . .
H32A H 0.7512 0.2180 0.1130 0.233 Uiso 1 1 calc R U . . .
H32B H 0.7541 0.2913 0.1081 0.233 Uiso 1 1 calc R U . . .
H32C H 0.6870 0.2571 0.2192 0.233 Uiso 1 1 calc R U . . .
C33 C 0.557(3) 0.1957(11) -0.017(2) 0.105(13) Uani 1 1 d D . . . .
H33A H 0.6362 0.1710 -0.0036 0.158 Uiso 1 1 calc R U . . .
H33B H 0.4836 0.1733 0.0144 0.158 Uiso 1 1 calc R U . . .
H33C H 0.5399 0.2038 -0.1067 0.158 Uiso 1 1 calc R U . . .
O6 O 0.991(3) 0.5263(12) 1.397(2) 0.151(13) Uani 1 1 d D . . . .
N28 N 0.911(3) 0.6221(11) 1.439(3) 0.096(11) Uani 1 1 d D . . . .
C34 C 1.003(3) 0.5787(14) 1.451(2) 0.101(14) Uani 1 1 d D . . . .
H34A H 1.0803 0.5869 1.5024 0.121 Uiso 1 1 calc R U . . .
C35 C 0.793(3) 0.601(2) 1.357(3) 0.140(17) Uani 1 1 d D . . . .
H35A H 0.7290 0.6345 1.3507 0.210 Uiso 1 1 calc R U . . .
H35B H 0.8199 0.5913 1.2731 0.210 Uiso 1 1 calc R U . . .
H35C H 0.7554 0.5651 1.3940 0.210 Uiso 1 1 calc R U . . .
C36 C 0.954(4) 0.6813(15) 1.504(4) 0.16(2) Uani 1 1 d D . . . .
H36A H 0.8839 0.7117 1.4929 0.243 Uiso 1 1 calc R U . . .
H36B H 0.9729 0.6736 1.5938 0.243 Uiso 1 1 calc R U . . .
H36C H 1.0317 0.6970 1.4676 0.243 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 N4 1.958(17) . ?
Zn1 N5 2.00(2) . ?
Zn1 O2 2.01(2) . ?
Zn1 N9 2.032(19) . ?
Zn2 N24 2.009(18) . ?
Zn2 N20 2.04(2) . ?
Zn2 N25 2.055(15) . ?
Zn2 N8 2.08(2) 2_646 ?
Zn2 O1 2.26(2) . ?
Zn3 N26 2.01(2) . ?
Zn3 N1 2.012(18) 1_655 ?
Zn3 N12 2.022(16) . ?
Zn3 N16 2.16(2) . ?
Zn3 O3 2.255(16) . ?
Zn4 O4 1.88(2) . ?
Zn4 N21 1.921(18) . ?
Zn4 N13 2.01(2) 2_747 ?
Zn4 N17 2.02(2) 1_655 ?
O1 C13 1.19(2) . ?
O2 C13 1.27(2) . ?
O3 C16 1.28(3) . ?
O4 C16 1.25(3) . ?
O7 C15 1.400(10) . ?
O7 H7A 0.8200 . ?
O8 C18 1.478(13) . ?
O8 H8D 0.8200 . ?
N1 C1 1.35(2) . ?
N1 N2 1.38(3) . ?
N1 Zn3 2.012(18) 1_455 ?
N2 N3 1.30(3) . ?
N3 N4 1.42(3) . ?
N4 C1 1.32(3) . ?
N5 C3 1.30(3) . ?
N5 N6 1.37(3) . ?
N6 N7 1.32(3) . ?
N7 N8 1.39(3) . ?
N8 C3 1.35(4) . ?
N8 Zn2 2.08(2) 2_656 ?
N9 N10 1.32(3) . ?
N9 C5 1.32(3) . ?
N10 N11 1.36(3) . ?
N11 N12 1.40(3) . ?
N12 C5 1.30(3) . ?
N13 C7 1.36(3) . ?
N13 N14 1.36(2) . ?
N13 Zn4 2.01(2) 2_757 ?
N14 N15 1.25(3) . ?
N15 N16 1.38(2) . ?
N16 C7 1.34(3) . ?
N17 N18 1.29(3) . ?
N17 C9 1.32(3) . ?
N17 Zn4 2.02(2) 1_455 ?
N18 N19 1.31(2) . ?
N19 N20 1.33(3) . ?
N20 C9 1.31(3) . ?
N21 C11 1.36(3) . ?
N21 N22 1.39(3) . ?
N22 N23 1.29(3) . ?
N23 N24 1.35(3) . ?
N24 C11 1.35(3) . ?
N25 C14 1.476(18) . ?
N25 H25A 0.8900 . ?
N25 H25B 0.8900 . ?
N26 C17 1.513(13) . ?
N26 H26A 0.8900 . ?
N26 H26B 0.8900 . ?
C1 C2 1.55(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.56(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.50(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.37(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.43(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.51(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.529(19) . ?
C14 C15 1.554(16) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.522(13) . ?
C17 C18 1.534(13) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O5 C31 1.259(13) . ?
N27 C31 1.312(13) . ?
N27 C33 1.472(13) . ?
N27 C32 1.485(13) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O6 C34 1.260(13) . ?
N28 C34 1.313(13) . ?
N28 C36 1.485(13) . ?
N28 C35 1.489(13) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
N4 Zn1 N5 109.6(8) . . ?
N4 Zn1 O2 115.9(8) . . ?
N5 Zn1 O2 97.1(9) . . ?
N4 Zn1 N9 109.6(9) . . ?
N5 Zn1 N9 106.2(9) . . ?
O2 Zn1 N9 117.1(8) . . ?
N24 Zn2 N20 115.6(8) . . ?
N24 Zn2 N25 113.4(6) . . ?
N20 Zn2 N25 127.7(8) . . ?
N24 Zn2 N8 97.0(8) . 2_646 ?
N20 Zn2 N8 92.6(9) . 2_646 ?
N25 Zn2 N8 98.6(8) . 2_646 ?
N24 Zn2 O1 89.0(8) . . ?
N20 Zn2 O1 88.6(8) . . ?
N25 Zn2 O1 75.0(7) . . ?
N8 Zn2 O1 172.6(8) 2_646 . ?
N26 Zn3 N1 130.6(9) . 1_655 ?
N26 Zn3 N12 111.1(8) . . ?
N1 Zn3 N12 115.1(8) 1_655 . ?
N26 Zn3 N16 96.6(8) . . ?
N1 Zn3 N16 92.0(8) 1_655 . ?
N12 Zn3 N16 99.6(7) . . ?
N26 Zn3 O3 76.7(7) . . ?
N1 Zn3 O3 88.2(7) 1_655 . ?
N12 Zn3 O3 88.3(7) . . ?
N16 Zn3 O3 171.2(6) . . ?
O4 Zn4 N21 117.8(8) . . ?
O4 Zn4 N13 99.9(9) . 2_747 ?
N21 Zn4 N13 107.5(8) . 2_747 ?
O4 Zn4 N17 111.5(9) . 1_655 ?
N21 Zn4 N17 107.9(8) . 1_655 ?
N13 Zn4 N17 112.0(9) 2_747 1_655 ?
C13 O1 Zn2 114.0(15) . . ?
C13 O2 Zn1 113.9(14) . . ?
C16 O3 Zn3 109.3(14) . . ?
C16 O4 Zn4 124.7(19) . . ?
C15 O7 H7A 109.5 . . ?
C18 O8 H8D 109.5 . . ?
C1 N1 N2 104(2) . . ?
C1 N1 Zn3 138.0(18) . 1_455 ?
N2 N1 Zn3 117.8(16) . 1_455 ?
N3 N2 N1 111(2) . . ?
N2 N3 N4 107(2) . . ?
C1 N4 N3 105.8(18) . . ?
C1 N4 Zn1 135.5(16) . . ?
N3 N4 Zn1 117.9(15) . . ?
C3 N5 N6 107(2) . . ?
C3 N5 Zn1 133(2) . . ?
N6 N5 Zn1 120.3(16) . . ?
N7 N6 N5 107.7(19) . . ?
N6 N7 N8 110(2) . . ?
C3 N8 N7 102(2) . . ?
C3 N8 Zn2 139.5(19) . 2_656 ?
N7 N8 Zn2 117.4(19) . 2_656 ?
N10 N9 C5 113(2) . . ?
N10 N9 Zn1 116.4(16) . . ?
C5 N9 Zn1 129.8(18) . . ?
N9 N10 N11 104(2) . . ?
N10 N11 N12 107(2) . . ?
C5 N12 N11 108.4(17) . . ?
C5 N12 Zn3 133.4(16) . . ?
N11 N12 Zn3 118.0(14) . . ?
C7 N13 N14 106(2) . . ?
C7 N13 Zn4 129.9(15) . 2_757 ?
N14 N13 Zn4 123.7(16) . 2_757 ?
N15 N14 N13 110.4(18) . . ?
N14 N15 N16 108.4(18) . . ?
C7 N16 N15 108(2) . . ?
C7 N16 Zn3 132.1(17) . . ?
N15 N16 Zn3 120.0(14) . . ?
N18 N17 C9 108(2) . . ?
N18 N17 Zn4 116.9(18) . 1_455 ?
C9 N17 Zn4 134.8(17) . 1_455 ?
N17 N18 N19 110(2) . . ?
N18 N19 N20 106(2) . . ?
C9 N20 N19 108(2) . . ?
C9 N20 Zn2 134(2) . . ?
N19 N20 Zn2 115.8(17) . . ?
C11 N21 N22 100.3(18) . . ?
C11 N21 Zn4 134.8(16) . . ?
N22 N21 Zn4 121.1(12) . . ?
N23 N22 N21 112.7(17) . . ?
N22 N23 N24 109(2) . . ?
C11 N24 N23 104.9(19) . . ?
C11 N24 Zn2 132.8(15) . . ?
N23 N24 Zn2 121.6(16) . . ?
C14 N25 Zn2 109.2(10) . . ?
C14 N25 H25A 109.8 . . ?
Zn2 N25 H25A 109.8 . . ?
C14 N25 H25B 109.8 . . ?
Zn2 N25 H25B 109.8 . . ?
H25A N25 H25B 108.3 . . ?
C17 N26 Zn3 122.7(15) . . ?
C17 N26 H26A 106.7 . . ?
Zn3 N26 H26A 106.7 . . ?
C17 N26 H26B 106.7 . . ?
Zn3 N26 H26B 106.7 . . ?
H26A N26 H26B 106.6 . . ?
N4 C1 N1 112(2) . . ?
N4 C1 C2 124.7(19) . . ?
N1 C1 C2 123(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N5 C3 N8 113(2) . . ?
N5 C3 C4 124(3) . . ?
N8 C3 C4 121(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N12 C5 N9 107(2) . . ?
N12 C5 C6 123.7(19) . . ?
N9 C5 C6 130(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N16 C7 N13 106.7(19) . . ?
N16 C7 C8 129(3) . . ?
N13 C7 C8 124(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N20 C9 N17 107(2) . . ?
N20 C9 C10 128(3) . . ?
N17 C9 C10 125(2) . . ?
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 . . ?
N24 C11 N21 113(2) . . ?
N24 C11 C12 127.1(19) . . ?
N21 C11 C12 120(2) . . ?
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 . . ?
O1 C13 O2 127.3(18) . . ?
O1 C13 C14 117.4(16) . . ?
O2 C13 C14 114.6(14) . . ?
N25 C14 C13 109.1(12) . . ?
N25 C14 C15 110.5(12) . . ?
C13 C14 C15 108.7(12) . . ?
N25 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
O7 C15 C14 108.9(11) . . ?
O7 C15 H15A 109.9 . . ?
C14 C15 H15A 109.9 . . ?
O7 C15 H15B 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O4 C16 O3 118(2) . . ?
O4 C16 C17 116(2) . . ?
O3 C16 C17 125(2) . . ?
N26 C17 C16 102.4(16) . . ?
N26 C17 C18 99.6(15) . . ?
C16 C17 C18 107.6(17) . . ?
N26 C17 H17A 115.1 . . ?
C16 C17 H17A 115.1 . . ?
C18 C17 H17A 115.1 . . ?
O8 C18 C17 118(2) . . ?
O8 C18 H18A 107.7 . . ?
C17 C18 H18A 107.7 . . ?
O8 C18 H18B 107.7 . . ?
C17 C18 H18B 107.7 . . ?
H18A C18 H18B 107.1 . . ?
C31 N27 C33 129(2) . . ?
C31 N27 C32 121(2) . . ?
C33 N27 C32 110(3) . . ?
O5 C31 N27 122.3(17) . . ?
O5 C31 H31A 118.8 . . ?
N27 C31 H31A 118.8 . . ?
N27 C32 H32A 109.5 . . ?
N27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N27 C33 H33A 109.5 . . ?
N27 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N27 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 N28 C36 112(3) . . ?
C34 N28 C35 112(2) . . ?
C36 N28 C35 135(3) . . ?
O6 C34 N28 122.5(18) . . ?
O6 C34 H34A 118.8 . . ?
N28 C34 H34A 118.8 . . ?
N28 C35 H35A 109.5 . . ?
N28 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N28 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N28 C36 H36A 109.5 . . ?
N28 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N28 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.849
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_1L
_database_code_depnum_ccdc_archive 'CCDC 1511627'
_audit_update_record             
;
2016-12-24 deposited with the CCDC.
2017-01-03 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         'C18 H30 N26 O4 Zn4, 2(C3 H7 N O), H2 O'
_chemical_formula_sum            'C24 H46 N28 O7 Zn4'
_chemical_formula_weight         1100.45

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   10.185(4)
_cell_length_b                   21.488(9)
_cell_length_c                   10.501(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.174(8)
_cell_angle_gamma                90
_cell_volume                     2294.7(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3921
_cell_measurement_theta_min      2.2154
_cell_measurement_theta_max      27.4934

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0800
_exptl_absorpt_coefficient_mu    2.137
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9191
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
RIGAKU/MSC(2004), CrystalClear Version 1.3.6,  
  Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX77381-5209, USA
;
_exptl_absorpt_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  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17945
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9696
_reflns_number_gt                4757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.996

_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+3.2535P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.24(5)
_chemical_absolute_configuration none
_refine_ls_number_reflns         9696
_refine_ls_number_parameters     569
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.970
_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 -0.4900(3) 0.57389(12) 0.6794(3) 0.0387(8) Uani 1 1 d . . . . .
Zn2 Zn -0.5293(3) 0.34668(14) 0.5139(3) 0.0414(8) Uani 1 1 d . . . . .
Zn3 Zn 0.0235(3) 0.52966(13) 0.9838(3) 0.0387(8) Uani 1 1 d . . . . .
Zn4 Zn -0.0155(3) 0.30256(13) 0.8166(3) 0.0403(8) Uani 1 1 d . . . . .
O1 O -0.523(2) 0.4490(9) 0.5791(18) 0.054(5) Uani 1 1 d . . . . .
O2 O -0.4701(17) 0.5399(10) 0.5057(18) 0.058(6) Uani 1 1 d . U . . .
O3 O 0.0228(16) 0.4305(8) 0.9136(16) 0.039(4) Uani 1 1 d . . . . .
O4 O -0.0344(19) 0.3362(8) 0.9837(17) 0.057(5) Uani 1 1 d . . . . .
N1 N -0.8434(17) 0.5463(10) 0.863(2) 0.041(5) Uani 1 1 d . . . . .
N2 N -0.863(2) 0.5969(13) 0.788(2) 0.065(7) Uani 1 1 d . . . . .
N3 N -0.7566(19) 0.6066(9) 0.7180(19) 0.046(6) Uani 1 1 d . . . . .
N4 N -0.6710(15) 0.5637(10) 0.7445(18) 0.035(5) Uani 1 1 d . . . . .
N5 N -0.450(2) 0.6654(9) 0.645(2) 0.038(5) Uani 1 1 d . U . . .
N6 N -0.3645(18) 0.6984(11) 0.715(2) 0.049(6) Uani 1 1 d . . . . .
N7 N -0.362(2) 0.7542(11) 0.6756(19) 0.046(6) Uani 1 1 d . . . . .
N8 N -0.452(2) 0.7583(11) 0.577(2) 0.045(6) Uani 1 1 d . . . . .
N9 N -0.3539(13) 0.5470(10) 0.808(2) 0.037(5) Uani 1 1 d . . . . .
N10 N -0.3720(19) 0.5595(11) 0.931(2) 0.052(6) Uani 1 1 d . . . . .
N11 N -0.2606(17) 0.5534(10) 0.9963(18) 0.043(5) Uani 1 1 d . . . . .
N12 N -0.1640(16) 0.5380(10) 0.9197(18) 0.036(5) Uani 1 1 d . . . . .
N13 N 0.0427(18) 0.7141(10) 1.146(2) 0.041(6) Uani 1 1 d . . . . .
N14 N 0.132(2) 0.6794(11) 1.225(2) 0.048(6) Uani 1 1 d . . . . .
N15 N 0.1296(19) 0.6232(11) 1.181(2) 0.059(7) Uani 1 1 d . . . . .
N16 N 0.0475(18) 0.6177(10) 1.071(2) 0.041(6) Uani 1 1 d . . . . .
N17 N -0.8410(17) 0.3114(11) 0.748(2) 0.045(6) Uani 1 1 d . . . . .
N18 N -0.7432(19) 0.2654(12) 0.783(2) 0.069(8) Uani 1 1 d . . . . .
N19 N -0.6441(19) 0.2760(10) 0.725(2) 0.045(5) Uani 1 1 d . U . . .
N20 N -0.6663(16) 0.3278(10) 0.6503(19) 0.034(5) Uani 1 1 d . . . . .
N21 N -0.1558(19) 0.3276(9) 0.683(2) 0.042(5) Uani 1 1 d . . . . .
N22 N -0.1373(19) 0.3168(13) 0.552(2) 0.057(7) Uani 1 1 d . . . . .
N23 N -0.249(2) 0.3265(13) 0.489(2) 0.067(7) Uani 1 1 d . . . . .
N24 N -0.3380(17) 0.3415(11) 0.579(2) 0.047(6) Uani 1 1 d . . . . .
N25 N -0.548(2) 0.3967(11) 0.356(2) 0.064(7) Uani 1 1 d . U . . .
H25A H -0.5212 0.3739 0.2909 0.077 Uiso 1 1 calc R U . . .
H25B H -0.6322 0.4057 0.3393 0.077 Uiso 1 1 calc R U . . .
N26 N 0.059(3) 0.4774(12) 1.150(2) 0.085(9) Uani 1 1 d . . . . .
H26A H 0.1454 0.4744 1.1669 0.103 Uiso 1 1 calc R U . . .
H26B H 0.0245 0.4969 1.2149 0.103 Uiso 1 1 calc R U . . .
C1 C -0.724(2) 0.5288(11) 0.836(3) 0.045(6) Uani 1 1 d . . . . .
C2 C -0.654(2) 0.4748(13) 0.899(3) 0.083(11) Uani 1 1 d . . . . .
H2A H -0.5689 0.4702 0.8655 0.125 Uiso 1 1 calc R U . . .
H2B H -0.6443 0.4819 0.9894 0.125 Uiso 1 1 calc R U . . .
H2C H -0.7043 0.4375 0.8829 0.125 Uiso 1 1 calc R U . . .
C3 C -0.508(2) 0.7028(11) 0.557(3) 0.044(7) Uani 1 1 d . . . . .
C4 C -0.599(2) 0.6832(15) 0.450(3) 0.069(9) Uani 1 1 d . . . . .
H4A H -0.6237 0.6406 0.4612 0.104 Uiso 1 1 calc R U . . .
H4B H -0.6759 0.7090 0.4470 0.104 Uiso 1 1 calc R U . . .
H4C H -0.5556 0.6874 0.3713 0.104 Uiso 1 1 calc R U . . .
C5 C -0.2297(17) 0.5326(10) 0.810(2) 0.026(4) Uani 1 1 d . U . . .
C6 C -0.160(2) 0.5152(11) 0.686(2) 0.051(7) Uani 1 1 d . U . . .
H6A H -0.0689 0.5061 0.7071 0.077 Uiso 1 1 calc R U . . .
H6B H -0.2015 0.4792 0.6472 0.077 Uiso 1 1 calc R U . . .
H6C H -0.1661 0.5494 0.6272 0.077 Uiso 1 1 calc R U . . .
C7 C 0.000(2) 0.6735(12) 1.055(2) 0.039(6) Uani 1 1 d . . . . .
C8 C -0.105(3) 0.6911(11) 0.959(3) 0.067(8) Uani 1 1 d . U . . .
H8A H -0.1236 0.7347 0.9656 0.101 Uiso 1 1 calc R U . . .
H8B H -0.0771 0.6821 0.8750 0.101 Uiso 1 1 calc R U . . .
H8C H -0.1834 0.6677 0.9733 0.101 Uiso 1 1 calc R U . . .
C9 C -0.7878(19) 0.3487(13) 0.667(2) 0.036(5) Uani 1 1 d . U . . .
C10 C -0.849(2) 0.4051(11) 0.607(2) 0.053(7) Uani 1 1 d . U . . .
H10A H -0.7890 0.4239 0.5511 0.079 Uiso 1 1 calc R U . . .
H10B H -0.9284 0.3935 0.5589 0.079 Uiso 1 1 calc R U . . .
H10C H -0.8697 0.4342 0.6722 0.079 Uiso 1 1 calc R U . . .
C11 C -0.284(2) 0.3411(12) 0.700(2) 0.041(6) Uani 1 1 d . . . . .
C12 C -0.340(2) 0.3562(16) 0.815(2) 0.085(11) Uani 1 1 d . . . . .
H12A H -0.2752 0.3511 0.8840 0.128 Uiso 1 1 calc R U . . .
H12B H -0.3690 0.3987 0.8117 0.128 Uiso 1 1 calc R U . . .
H12C H -0.4132 0.3294 0.8272 0.128 Uiso 1 1 calc R U . . .
C13 C -0.499(2) 0.4815(11) 0.489(2) 0.038(4) Uani 1 1 d . U . . .
C14 C -0.470(2) 0.4563(9) 0.3623(18) 0.055(5) Uani 1 1 d D U . . .
H14A H -0.3759 0.4475 0.3592 0.066 Uiso 1 1 calc R U . . .
C15 C -0.513(2) 0.5012(8) 0.2569(16) 0.104(6) Uani 1 1 d D U . . .
H15A H -0.4935 0.4838 0.1760 0.157 Uiso 1 1 calc R U . . .
H15B H -0.6064 0.5081 0.2586 0.157 Uiso 1 1 calc R U . . .
H15C H -0.4678 0.5400 0.2694 0.157 Uiso 1 1 calc R U . . .
C16 C -0.007(3) 0.3910(16) 0.995(3) 0.062(6) Uani 1 1 d . U . . .
C17 C 0.004(2) 0.4162(13) 1.138(2) 0.075(6) Uani 1 1 d D U . . .
H17A H 0.0571 0.3873 1.1914 0.090 Uiso 1 1 calc R U . . .
C18 C -0.133(2) 0.4216(10) 1.190(2) 0.124(7) Uani 1 1 d D U . . .
H18A H -0.1756 0.3819 1.1848 0.186 Uiso 1 1 calc DR U . . .
H18B H -0.1246 0.4349 1.2773 0.186 Uiso 1 1 calc R U . . .
H18C H -0.1835 0.4515 1.1404 0.186 Uiso 1 1 calc R U . . .
O5 O 0.505(2) 0.3422(13) 1.099(2) 0.123(9) Uani 1 1 d D U . . .
N27 N 0.585(2) 0.2467(13) 1.052(2) 0.101(7) Uani 1 1 d D U . . .
C31 C 0.493(3) 0.2900(12) 1.047(3) 0.096(8) Uani 1 1 d D U . . .
H31A H 0.4148 0.2813 1.0010 0.115 Uiso 1 1 calc R U . . .
C32 C 0.694(3) 0.2523(12) 1.152(3) 0.154(13) Uani 1 1 d D U . . .
H32A H 0.7534 0.2179 1.1453 0.232 Uiso 1 1 calc R U . . .
H32B H 0.7403 0.2906 1.1408 0.232 Uiso 1 1 calc R U . . .
H32C H 0.6583 0.2519 1.2349 0.232 Uiso 1 1 calc R U . . .
C33 C 0.550(4) 0.1855(16) 0.995(4) 0.145(12) Uani 1 1 d D U . . .
H33A H 0.6238 0.1579 1.0044 0.217 Uiso 1 1 calc R U . . .
H33B H 0.4770 0.1681 1.0370 0.217 Uiso 1 1 calc R U . . .
H33C H 0.5257 0.1908 0.9058 0.217 Uiso 1 1 calc R U . . .
O6 O 0.015(2) 0.5286(9) 1.3961(16) 0.125(8) Uani 1 1 d D U . . .
N28 N -0.074(2) 0.6235(11) 1.430(2) 0.103(8) Uani 1 1 d D U . . .
C34 C 0.020(3) 0.5820(10) 1.443(2) 0.100(8) Uani 1 1 d D U . . .
H34A H 0.0965 0.5932 1.4906 0.120 Uiso 1 1 calc R U . . .
C35 C -0.205(3) 0.6105(14) 1.364(3) 0.124(11) Uani 1 1 d D U . . .
H35A H -0.2585 0.6472 1.3650 0.186 Uiso 1 1 calc R U . . .
H35B H -0.1933 0.5985 1.2771 0.186 Uiso 1 1 calc R U . . .
H35C H -0.2474 0.5774 1.4071 0.186 Uiso 1 1 calc R U . . .
C36 C -0.075(3) 0.6816(12) 1.507(3) 0.127(11) Uani 1 1 d D U . . .
H36A H -0.1523 0.7055 1.4829 0.190 Uiso 1 1 calc R U . . .
H36B H -0.0765 0.6710 1.5960 0.190 Uiso 1 1 calc R U . . .
H36C H 0.0018 0.7057 1.4931 0.190 Uiso 1 1 calc R U . . .
O1W O 0.2492(16) 0.3666(8) 1.1399(18) 0.152(7) Uani 1 1 d . . . . .
H1WA H 0.3244 0.3670 1.1094 0.228 Uiso 1 1 d R U . . .
H1WB H 0.2569 0.3452 1.2078 0.228 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 N9 1.970(19) . ?
Zn1 O2 1.99(2) . ?
Zn1 N4 2.013(16) . ?
Zn1 N5 2.04(2) . ?
Zn2 N25 1.98(2) . ?
Zn2 N24 2.032(18) . ?
Zn2 N20 2.094(18) . ?
Zn2 N8 2.13(2) 2_446 ?
Zn2 O1 2.30(2) . ?
Zn3 N1 1.94(2) 1_655 ?
Zn3 N12 1.998(17) . ?
Zn3 N26 2.09(2) . ?
Zn3 N16 2.11(2) . ?
Zn3 O3 2.254(18) . ?
Zn4 O4 1.917(18) . ?
Zn4 N17 1.963(19) 1_655 ?
Zn4 N13 1.96(2) 2_547 ?
Zn4 N21 2.023(19) . ?
O1 C13 1.21(3) . ?
O2 C13 1.30(3) . ?
O3 C16 1.26(4) . ?
O4 C16 1.21(4) . ?
N1 C1 1.32(3) . ?
N1 N2 1.35(3) . ?
N1 Zn3 1.94(2) 1_455 ?
N2 N3 1.36(3) . ?
N3 N4 1.29(3) . ?
N4 C1 1.36(3) . ?
N5 N6 1.31(3) . ?
N5 C3 1.34(3) . ?
N6 N7 1.27(3) . ?
N7 N8 1.35(3) . ?
N8 C3 1.33(3) . ?
N8 Zn2 2.13(2) 2_456 ?
N9 C5 1.30(2) . ?
N9 N10 1.34(3) . ?
N10 N11 1.30(2) . ?
N11 N12 1.35(2) . ?
N12 C5 1.31(2) . ?
N13 C7 1.34(3) . ?
N13 N14 1.41(3) . ?
N13 Zn4 1.96(2) 2_557 ?
N14 N15 1.29(3) . ?
N15 N16 1.39(3) . ?
N16 C7 1.30(3) . ?
N17 C9 1.31(3) . ?
N17 N18 1.44(3) . ?
N17 Zn4 1.963(19) 1_455 ?
N18 N19 1.23(3) . ?
N19 N20 1.37(3) . ?
N20 C9 1.34(3) . ?
N21 C11 1.36(3) . ?
N21 N22 1.41(3) . ?
N22 N23 1.30(3) . ?
N23 N24 1.39(3) . ?
N24 C11 1.36(3) . ?
N25 C14 1.50(3) . ?
N25 H25A 0.8900 . ?
N25 H25B 0.8900 . ?
N26 C17 1.43(4) . ?
N26 H26A 0.8900 . ?
N26 H26B 0.8900 . ?
C1 C2 1.50(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.48(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.56(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.49(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.49(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.39(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.48(3) . ?
C14 C15 1.515(13) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.59(4) . ?
C17 C18 1.525(13) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O5 C31 1.255(13) . ?
N27 C31 1.318(13) . ?
N27 C33 1.483(13) . ?
N27 C32 1.487(13) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O6 C34 1.249(12) . ?
N28 C34 1.313(13) . ?
N28 C36 1.493(13) . ?
N28 C35 1.495(13) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O1W H1WA 0.8461 . ?
O1W H1WB 0.8490 . ?

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
N9 Zn1 O2 114.8(8) . . ?
N9 Zn1 N4 111.0(8) . . ?
O2 Zn1 N4 114.5(8) . . ?
N9 Zn1 N5 105.3(8) . . ?
O2 Zn1 N5 99.3(9) . . ?
N4 Zn1 N5 111.0(9) . . ?
N25 Zn2 N24 110.9(9) . . ?
N25 Zn2 N20 130.1(9) . . ?
N24 Zn2 N20 114.9(9) . . ?
N25 Zn2 N8 96.1(9) . 2_446 ?
N24 Zn2 N8 99.3(8) . 2_446 ?
N20 Zn2 N8 95.0(8) . 2_446 ?
N25 Zn2 O1 74.4(9) . . ?
N24 Zn2 O1 86.7(8) . . ?
N20 Zn2 O1 89.4(8) . . ?
N8 Zn2 O1 170.2(8) 2_446 . ?
N1 Zn3 N12 117.0(8) 1_655 . ?
N1 Zn3 N26 123.3(10) 1_655 . ?
N12 Zn3 N26 116.6(10) . . ?
N1 Zn3 N16 92.8(9) 1_655 . ?
N12 Zn3 N16 98.7(8) . . ?
N26 Zn3 N16 96.3(10) . . ?
N1 Zn3 O3 87.2(8) 1_655 . ?
N12 Zn3 O3 89.4(8) . . ?
N26 Zn3 O3 76.2(9) . . ?
N16 Zn3 O3 170.9(7) . . ?
O4 Zn4 N17 116.0(9) . 1_655 ?
O4 Zn4 N13 99.1(9) . 2_547 ?
N17 Zn4 N13 107.9(9) 1_655 2_547 ?
O4 Zn4 N21 115.7(8) . . ?
N17 Zn4 N21 109.7(8) 1_655 . ?
N13 Zn4 N21 107.2(8) 2_547 . ?
C13 O1 Zn2 108.9(16) . . ?
C13 O2 Zn1 116.2(15) . . ?
C16 O3 Zn3 114.5(18) . . ?
C16 O4 Zn4 114.9(18) . . ?
C1 N1 N2 102(2) . . ?
C1 N1 Zn3 140.7(19) . 1_455 ?
N2 N1 Zn3 116.4(16) . 1_455 ?
N1 N2 N3 110(2) . . ?
N4 N3 N2 108.8(19) . . ?
N3 N4 C1 105.0(17) . . ?
N3 N4 Zn1 118.1(16) . . ?
C1 N4 Zn1 135.1(17) . . ?
N6 N5 C3 108(2) . . ?
N6 N5 Zn1 123.7(16) . . ?
C3 N5 Zn1 127.9(17) . . ?
N7 N6 N5 110.8(19) . . ?
N6 N7 N8 107(2) . . ?
C3 N8 N7 109(2) . . ?
C3 N8 Zn2 134.7(17) . 2_456 ?
N7 N8 Zn2 116.3(17) . 2_456 ?
C5 N9 N10 102.9(18) . . ?
C5 N9 Zn1 136.4(16) . . ?
N10 N9 Zn1 118.2(13) . . ?
N11 N10 N9 109.0(18) . . ?
N10 N11 N12 110.8(18) . . ?
C5 N12 N11 101.3(15) . . ?
C5 N12 Zn3 136.2(14) . . ?
N11 N12 Zn3 122.5(15) . . ?
C7 N13 N14 104(2) . . ?
C7 N13 Zn4 136.6(19) . 2_557 ?
N14 N13 Zn4 119.1(16) . 2_557 ?
N15 N14 N13 106(2) . . ?
N14 N15 N16 112(2) . . ?
C7 N16 N15 103(2) . . ?
C7 N16 Zn3 137.7(17) . . ?
N15 N16 Zn3 119.0(16) . . ?
C9 N17 N18 106.5(18) . . ?
C9 N17 Zn4 135.5(17) . 1_455 ?
N18 N17 Zn4 117.8(17) . 1_455 ?
N19 N18 N17 109(2) . . ?
N18 N19 N20 108.7(18) . . ?
C9 N20 N19 109(2) . . ?
C9 N20 Zn2 132.9(18) . . ?
N19 N20 Zn2 116.8(15) . . ?
C11 N21 N22 110.4(19) . . ?
C11 N21 Zn4 127.4(17) . . ?
N22 N21 Zn4 120.3(16) . . ?
N23 N22 N21 108.0(19) . . ?
N22 N23 N24 106(2) . . ?
C11 N24 N23 113.1(18) . . ?
C11 N24 Zn2 130.3(16) . . ?
N23 N24 Zn2 115.7(16) . . ?
C14 N25 Zn2 113.4(15) . . ?
C14 N25 H25A 108.9 . . ?
Zn2 N25 H25A 108.9 . . ?
C14 N25 H25B 108.9 . . ?
Zn2 N25 H25B 108.9 . . ?
H25A N25 H25B 107.7 . . ?
C17 N26 Zn3 111.8(17) . . ?
C17 N26 H26A 109.3 . . ?
Zn3 N26 H26A 109.3 . . ?
C17 N26 H26B 109.3 . . ?
Zn3 N26 H26B 109.3 . . ?
H26A N26 H26B 107.9 . . ?
N1 C1 N4 114(2) . . ?
N1 C1 C2 123(2) . . ?
N4 C1 C2 123(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N8 C3 N5 105(2) . . ?
N8 C3 C4 128(2) . . ?
N5 C3 C4 126(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N9 C5 N12 115.9(18) . . ?
N9 C5 C6 122.4(19) . . ?
N12 C5 C6 121.5(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N16 C7 N13 114(2) . . ?
N16 C7 C8 125(2) . . ?
N13 C7 C8 121(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N17 C9 N20 107(2) . . ?
N17 C9 C10 126(2) . . ?
N20 C9 C10 126(2) . . ?
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 . . ?
N24 C11 N21 102(2) . . ?
N24 C11 C12 130(2) . . ?
N21 C11 C12 127(2) . . ?
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 . . ?
O1 C13 O2 121(2) . . ?
O1 C13 C14 123(2) . . ?
O2 C13 C14 114(2) . . ?
C13 C14 N25 102.8(19) . . ?
C13 C14 C15 111.1(18) . . ?
N25 C14 C15 112.1(18) . . ?
C13 C14 H14A 110.2 . . ?
N25 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 O3 131(3) . . ?
O4 C16 C17 115(3) . . ?
O3 C16 C17 114(3) . . ?
N26 C17 C18 105(2) . . ?
N26 C17 C16 114(2) . . ?
C18 C17 C16 110(2) . . ?
N26 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C31 N27 C33 117(3) . . ?
C31 N27 C32 118(3) . . ?
C33 N27 C32 121(3) . . ?
O5 C31 N27 124(3) . . ?
O5 C31 H31A 118.0 . . ?
N27 C31 H31A 118.0 . . ?
N27 C32 H32A 109.5 . . ?
N27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N27 C33 H33A 109.5 . . ?
N27 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N27 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 N28 C36 123(2) . . ?
C34 N28 C35 124(3) . . ?
C36 N28 C35 112(2) . . ?
O6 C34 N28 124(3) . . ?
O6 C34 H34A 117.8 . . ?
N28 C34 H34A 117.8 . . ?
N28 C35 H35A 109.5 . . ?
N28 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N28 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N28 C36 H36A 109.5 . . ?
N28 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N28 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H1WA O1W H1WB 106.3 . . ?

_refine_diff_density_max         0.750
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_3L
_database_code_depnum_ccdc_archive 'CCDC 1511628'
_audit_update_record             
;
2016-12-24 deposited with the CCDC.
2017-01-03 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         'C22 H38 N26 O4 Zn4, 2(C3 H7 N O)'
_chemical_formula_sum            'C28 H52 N28 O6 Zn4'
_chemical_formula_weight         1138.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.2303(3)
_cell_length_b                   21.4402(6)
_cell_length_c                   11.1573(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.259(3)
_cell_angle_gamma                90
_cell_volume                     2446.65(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3938
_cell_measurement_theta_min      4.0930
_cell_measurement_theta_max      70.6510

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.810
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10123
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.124
_diffrn_reflns_theta_max         71.212
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7101
_reflns_number_gt                5580
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.993

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+1.5867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(7)
_chemical_absolute_configuration none
_refine_ls_number_reflns         7101
_refine_ls_number_parameters     596
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.065
_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 0.51612(14) 0.57718(7) 0.67946(15) 0.0500(4) Uani 1 1 d . . . . .
Zn2 Zn 0.48565(14) 0.34543(6) 0.53417(16) 0.0485(4) Uani 1 1 d . . . . .
Zn3 Zn 1.01999(14) 0.53238(7) 0.96499(16) 0.0498(4) Uani 1 1 d . . . . .
Zn4 Zn 0.99019(15) 0.30060(7) 0.82049(15) 0.0514(4) Uani 1 1 d . . . . .
O1 O 0.4812(9) 0.4445(4) 0.5903(9) 0.054(2) Uani 1 1 d . . . . .
O2 O 0.5481(9) 0.5366(5) 0.5289(9) 0.067(2) Uani 1 1 d . . . . .
O3 O 1.0181(10) 0.4324(5) 0.9087(9) 0.061(3) Uani 1 1 d . . . . .
O4 O 0.9868(14) 0.3386(5) 0.9788(10) 0.100(4) Uani 1 1 d . . . . .
O5 O 0.955(3) 0.5359(8) 1.3518(19) 0.312(14) Uani 1 1 d D U . . .
O6 O 0.499(2) 0.3407(9) 0.1257(16) 0.192(7) Uani 1 1 d . U . . .
N1 N 0.1608(9) 0.5496(5) 0.8451(9) 0.050(3) Uani 1 1 d . . . . .
N2 N 0.1407(10) 0.6025(6) 0.7727(12) 0.066(3) Uani 1 1 d . . . . .
N3 N 0.2443(8) 0.6131(6) 0.7112(12) 0.064(3) Uani 1 1 d . . . . .
N4 N 0.3379(9) 0.5660(6) 0.7407(10) 0.054(3) Uani 1 1 d . . . . .
N5 N 0.5399(10) 0.6664(6) 0.6300(10) 0.051(3) Uani 1 1 d . . . . .
N6 N 0.6290(11) 0.7031(6) 0.6950(13) 0.070(4) Uani 1 1 d . . . . .
N7 N 0.6240(12) 0.7589(6) 0.6482(13) 0.072(4) Uani 1 1 d . . . . .
N8 N 0.5385(10) 0.7603(5) 0.5562(11) 0.051(3) Uani 1 1 d . . . . .
N9 N 0.6544(9) 0.5525(5) 0.8014(9) 0.051(3) Uani 1 1 d . . . . .
N10 N 0.6343(10) 0.5628(8) 0.9256(10) 0.072(3) Uani 1 1 d . . . . .
N11 N 0.7408(9) 0.5531(7) 0.9795(9) 0.065(3) Uani 1 1 d . . . . .
N12 N 0.8335(9) 0.5408(6) 0.9029(10) 0.053(3) Uani 1 1 d . . . . .
N13 N 1.0429(9) 0.7110(6) 1.1352(11) 0.053(3) Uani 1 1 d . . . . .
N14 N 1.1281(11) 0.6770(6) 1.1952(11) 0.065(3) Uani 1 1 d . . . . .
N15 N 1.1307(11) 0.6221(6) 1.1466(13) 0.069(4) Uani 1 1 d . . . . .
N16 N 1.0420(10) 0.6207(5) 1.0509(11) 0.052(3) Uani 1 1 d . . . . .
N17 N 0.1681(8) 0.3086(5) 0.7532(10) 0.050(2) Uani 1 1 d . . . . .
N18 N 0.2605(12) 0.2699(7) 0.7857(13) 0.076(4) Uani 1 1 d . . . . .
N19 N 0.3627(11) 0.2789(7) 0.7280(14) 0.078(4) Uani 1 1 d . . . . .
N20 N 0.3438(8) 0.3266(5) 0.6544(10) 0.051(3) Uani 1 1 d . . . . .
N21 N 0.8539(9) 0.3237(5) 0.7007(11) 0.059(3) Uani 1 1 d . . . . .
N22 N 0.8769(10) 0.3154(8) 0.5901(11) 0.073(4) Uani 1 1 d . . . . .
N23 N 0.7669(11) 0.3209(8) 0.5237(11) 0.081(4) Uani 1 1 d . . . . .
N24 N 0.6685(9) 0.3368(6) 0.6027(10) 0.054(3) Uani 1 1 d . . . . .
N25 N 0.4700(14) 0.3964(5) 0.3721(10) 0.083(4) Uani 1 1 d . . . . .
H25A H 0.5075 0.3750 0.3137 0.100 Uiso 1 1 calc R U . . .
H25B H 0.3860 0.4016 0.3521 0.100 Uiso 1 1 calc R U . . .
N26 N 1.0296(13) 0.4898(6) 1.1185(11) 0.093(5) Uani 1 1 d . . . . .
H26A H 1.0952 0.5066 1.1610 0.111 Uiso 1 1 calc DR U . . .
H26B H 0.9564 0.4982 1.1570 0.111 Uiso 1 1 calc DR U . . .
N27 N 0.9164(14) 0.6295(6) 1.4316(13) 0.116(6) Uani 1 1 d D U . . .
N28 N 0.5698(18) 0.2502(8) 0.0683(14) 0.113(5) Uani 1 1 d . U . . .
C1 C 0.2821(9) 0.5304(6) 0.8245(11) 0.046(3) Uani 1 1 d . . . . .
C2 C 0.3477(13) 0.4739(7) 0.8852(15) 0.071(4) Uani 1 1 d . . . . .
H2A H 0.4348 0.4693 0.8562 0.107 Uiso 1 1 calc R U . . .
H2B H 0.3512 0.4801 0.9704 0.107 Uiso 1 1 calc R U . . .
H2C H 0.2981 0.4370 0.8668 0.107 Uiso 1 1 calc R U . . .
C3 C 0.4925(11) 0.7018(6) 0.5491(12) 0.047(3) Uani 1 1 d . . . . .
C4 C 0.3898(13) 0.6816(8) 0.4541(16) 0.079(5) Uani 1 1 d . . . . .
H4A H 0.3688 0.7163 0.4027 0.119 Uiso 1 1 calc R U . . .
H4B H 0.4241 0.6481 0.4072 0.119 Uiso 1 1 calc R U . . .
H4C H 0.3122 0.6679 0.4932 0.119 Uiso 1 1 calc R U . . .
C5 C 0.7794(10) 0.5398(7) 0.7919(12) 0.051(3) Uani 1 1 d . . . . .
C6 C 0.8458(12) 0.5283(11) 0.6815(13) 0.103(7) Uani 1 1 d . . . . .
H6A H 0.9366 0.5201 0.6986 0.155 Uiso 1 1 calc R U . . .
H6B H 0.8073 0.4928 0.6419 0.155 Uiso 1 1 calc R U . . .
H6C H 0.8377 0.5642 0.6305 0.155 Uiso 1 1 calc R U . . .
C7 C 0.9844(12) 0.6752(7) 1.0452(13) 0.053(4) Uani 1 1 d . . . . .
C8 C 0.8889(15) 0.6974(8) 0.9611(17) 0.088(6) Uani 1 1 d . . . . .
H8A H 0.8656 0.7394 0.9809 0.131 Uiso 1 1 calc R U . . .
H8B H 0.9239 0.6963 0.8820 0.131 Uiso 1 1 calc R U . . .
H8C H 0.8126 0.6714 0.9637 0.131 Uiso 1 1 calc R U . . .
C9 C 0.2248(11) 0.3456(6) 0.6726(11) 0.052(3) Uani 1 1 d . . . . .
C10 C 0.1624(13) 0.3981(8) 0.6197(16) 0.078(5) Uani 1 1 d . . . . .
H10A H 0.0750 0.4014 0.6487 0.117 Uiso 1 1 calc R U . . .
H10B H 0.2104 0.4351 0.6404 0.117 Uiso 1 1 calc R U . . .
H10C H 0.1593 0.3933 0.5341 0.117 Uiso 1 1 calc R U . . .
C11 C 0.7274(10) 0.3388(7) 0.7080(13) 0.053(3) Uani 1 1 d . . . . .
C12 C 0.6626(12) 0.3605(9) 0.8226(14) 0.084(4) Uani 1 1 d . . . . .
H12A H 0.7243 0.3580 0.8885 0.125 Uiso 1 1 calc R U . . .
H12B H 0.6338 0.4029 0.8130 0.125 Uiso 1 1 calc R U . . .
H12C H 0.5888 0.3343 0.8384 0.125 Uiso 1 1 calc R U . . .
C13 C 0.5151(14) 0.4812(7) 0.5127(15) 0.058(3) Uani 1 1 d . . . . .
C14 C 0.5338(11) 0.4582(4) 0.3843(9) 0.061(2) Uani 1 1 d D U . . .
H14A H 0.6266 0.4560 0.3649 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4592(13) 0.4991(6) 0.2967(13) 0.103(4) Uani 1 1 d D U . . .
H15A H 0.4438 0.4712 0.2282 0.124 Uiso 1 1 calc R U . . .
C16 C 0.505(2) 0.5566(8) 0.2396(18) 0.155(6) Uani 1 1 d D U . . .
H16A H 0.4375 0.5730 0.1878 0.233 Uiso 1 1 calc R U . . .
H16B H 0.5275 0.5868 0.3002 0.233 Uiso 1 1 calc R U . . .
H16C H 0.5811 0.5476 0.1934 0.233 Uiso 1 1 calc R U . . .
C17 C 0.3213(11) 0.5162(5) 0.3330(12) 0.100(4) Uani 1 1 d D U . . .
H17A H 0.2818 0.4812 0.3718 0.149 Uiso 1 1 calc R U . . .
H17B H 0.3248 0.5510 0.3872 0.149 Uiso 1 1 calc R U . . .
H17C H 0.2703 0.5273 0.2629 0.149 Uiso 1 1 calc R U . . .
C18 C 1.0054(18) 0.3972(7) 0.9917(16) 0.070(4) Uani 1 1 d . . . . .
C19 C 1.048(2) 0.4183(6) 1.1201(12) 0.124(5) Uani 1 1 d D U . . .
H19A H 1.1426 0.4106 1.1280 0.148 Uiso 1 1 calc DR U . . .
C20 C 0.9847(18) 0.3795(9) 1.2113(12) 0.136(5) Uani 1 1 d D U . . .
H20A H 0.9950 0.3353 1.1915 0.163 Uiso 1 1 calc R U . . .
C21 C 0.8409(19) 0.3944(11) 1.227(2) 0.204(9) Uani 1 1 d D U . . .
H21A H 0.7948 0.3899 1.1519 0.307 Uiso 1 1 calc R U . . .
H21B H 0.8048 0.3661 1.2846 0.307 Uiso 1 1 calc R U . . .
H21C H 0.8321 0.4364 1.2556 0.307 Uiso 1 1 calc DR U . . .
C22 C 1.023(2) 0.3900(9) 1.3334(11) 0.144(6) Uani 1 1 d D U . . .
H22A H 0.9753 0.3622 1.3840 0.215 Uiso 1 1 calc R U . . .
H22B H 1.1149 0.3823 1.3436 0.215 Uiso 1 1 calc R U . . .
H22C H 1.0040 0.4323 1.3547 0.215 Uiso 1 1 calc R U . . .
C31 C 0.9976(17) 0.5817(8) 1.4197(18) 0.163(9) Uani 1 1 d D U . . .
H31A H 1.0796 0.5808 1.4573 0.196 Uiso 1 1 calc R U . . .
C32 C 0.793(2) 0.6159(16) 1.364(2) 0.228(14) Uani 1 1 d D U . . .
H32A H 0.7338 0.6503 1.3722 0.342 Uiso 1 1 calc R U . . .
H32B H 0.8116 0.6100 1.2808 0.342 Uiso 1 1 calc R U . . .
H32C H 0.7540 0.5788 1.3952 0.342 Uiso 1 1 calc R U . . .
C33 C 0.930(3) 0.6880(10) 1.501(2) 0.190(12) Uani 1 1 d D U . . .
H33A H 0.8524 0.7127 1.4896 0.286 Uiso 1 1 calc R U . . .
H33B H 0.9424 0.6784 1.5841 0.286 Uiso 1 1 calc R U . . .
H33C H 1.0041 0.7109 1.4730 0.286 Uiso 1 1 calc R U . . .
C34 C 0.473(2) 0.2895(12) 0.0638(18) 0.123(6) Uani 1 1 d . U . . .
H34A H 0.3949 0.2823 0.0219 0.148 Uiso 1 1 calc R U . . .
C35 C 0.671(3) 0.2614(17) 0.144(2) 0.210(13) Uani 1 1 d . U . . .
H35A H 0.7343 0.2287 0.1376 0.315 Uiso 1 1 calc R U . . .
H35B H 0.7104 0.3006 0.1245 0.315 Uiso 1 1 calc R U . . .
H35C H 0.6401 0.2629 0.2248 0.315 Uiso 1 1 calc R U . . .
C36 C 0.537(3) 0.2001(11) -0.002(3) 0.171(10) Uani 1 1 d . U . . .
H36A H 0.6070 0.1704 -0.0005 0.257 Uiso 1 1 calc R U . . .
H36B H 0.4591 0.1810 0.0272 0.257 Uiso 1 1 calc R U . . .
H36C H 0.5214 0.2139 -0.0833 0.257 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 O2 1.926(10) . ?
Zn1 N4 1.975(9) . ?
Zn1 N5 2.006(12) . ?
Zn1 N9 2.012(10) . ?
Zn2 N24 2.014(10) . ?
Zn2 N20 2.038(10) . ?
Zn2 N8 2.097(12) 2_646 ?
Zn2 N25 2.117(12) . ?
Zn2 O1 2.215(9) . ?
Zn3 N26 1.942(12) . ?
Zn3 N1 2.021(10) 1_655 ?
Zn3 N12 2.024(10) . ?
Zn3 N16 2.133(11) . ?
Zn3 O3 2.234(11) . ?
Zn4 O4 1.946(11) . ?
Zn4 N21 1.973(12) . ?
Zn4 N17 1.991(9) 1_655 ?
Zn4 N13 2.014(13) 2_747 ?
O1 C13 1.226(18) . ?
O2 C13 1.248(19) . ?
O3 C18 1.204(19) . ?
O4 C18 1.278(17) . ?
O5 C31 1.307(12) . ?
O6 C34 1.32(3) . ?
N1 C1 1.332(14) . ?
N1 N2 1.405(15) . ?
N1 Zn3 2.021(9) 1_455 ?
N2 N3 1.295(14) . ?
N3 N4 1.426(14) . ?
N4 C1 1.344(16) . ?
N5 C3 1.268(18) . ?
N5 N6 1.395(17) . ?
N6 N7 1.306(18) . ?
N7 N8 1.334(17) . ?
N8 C3 1.340(17) . ?
N8 Zn2 2.097(12) 2_656 ?
N9 C5 1.314(14) . ?
N9 N10 1.422(14) . ?
N10 N11 1.250(14) . ?
N11 N12 1.317(13) . ?
N12 C5 1.345(16) . ?
N13 N14 1.309(15) . ?
N13 C7 1.390(18) . ?
N13 Zn4 2.014(13) 2_757 ?
N14 N15 1.297(18) . ?
N15 N16 1.386(17) . ?
N16 C7 1.308(18) . ?
N17 N18 1.303(16) . ?
N17 C9 1.341(16) . ?
N17 Zn4 1.991(8) 1_455 ?
N18 N19 1.255(16) . ?
N19 N20 1.323(15) . ?
N20 C9 1.304(14) . ?
N21 N22 1.274(16) . ?
N21 C11 1.338(14) . ?
N22 N23 1.339(16) . ?
N23 N24 1.394(14) . ?
N24 C11 1.310(16) . ?
N25 C14 1.482(15) . ?
N25 H25A 0.8900 . ?
N25 H25B 0.8900 . ?
N26 C19 1.544(11) . ?
N26 H26A 0.8900 . ?
N26 H26B 0.8900 . ?
N27 C31 1.327(12) . ?
N27 C33 1.477(12) . ?
N27 C32 1.485(12) . ?
N28 C34 1.30(2) . ?
N28 C35 1.34(2) . ?
N28 C36 1.37(3) . ?
C1 C2 1.535(18) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.538(18) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.441(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.422(19) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.417(19) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.526(19) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.530(19) . ?
C14 C15 1.508(10) . ?
C14 H14A 0.9800 . ?
C15 C16 1.471(11) . ?
C15 C17 1.521(11) . ?
C15 H15A 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.56(2) . ?
C19 C20 1.477(11) . ?
C19 H19A 0.9800 . ?
C20 C22 1.427(11) . ?
C20 C21 1.520(12) . ?
C20 H20A 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
O2 Zn1 N4 115.0(5) . . ?
O2 Zn1 N5 99.6(5) . . ?
N4 Zn1 N5 109.3(5) . . ?
O2 Zn1 N9 109.9(4) . . ?
N4 Zn1 N9 112.0(4) . . ?
N5 Zn1 N9 110.4(4) . . ?
N24 Zn2 N20 113.6(4) . . ?
N24 Zn2 N8 101.6(5) . 2_646 ?
N20 Zn2 N8 93.8(5) . 2_646 ?
N24 Zn2 N25 115.1(5) . . ?
N20 Zn2 N25 128.6(5) . . ?
N8 Zn2 N25 91.9(5) 2_646 . ?
N24 Zn2 O1 90.3(5) . . ?
N20 Zn2 O1 89.1(4) . . ?
N8 Zn2 O1 165.4(4) 2_646 . ?
N25 Zn2 O1 75.2(4) . . ?
N26 Zn3 N1 130.3(5) . 1_655 ?
N26 Zn3 N12 111.9(5) . . ?
N1 Zn3 N12 116.0(4) 1_655 . ?
N26 Zn3 N16 91.1(5) . . ?
N1 Zn3 N16 93.8(5) 1_655 . ?
N12 Zn3 N16 99.4(5) . . ?
N26 Zn3 O3 78.2(4) . . ?
N1 Zn3 O3 89.5(4) 1_655 . ?
N12 Zn3 O3 89.3(5) . . ?
N16 Zn3 O3 168.2(4) . . ?
O4 Zn4 N21 118.9(5) . . ?
O4 Zn4 N17 109.9(5) . 1_655 ?
N21 Zn4 N17 111.2(4) . 1_655 ?
O4 Zn4 N13 99.8(5) . 2_747 ?
N21 Zn4 N13 106.6(5) . 2_747 ?
N17 Zn4 N13 109.5(4) 1_655 2_747 ?
C13 O1 Zn2 114.0(10) . . ?
C13 O2 Zn1 120.4(10) . . ?
C18 O3 Zn3 112.7(10) . . ?
C18 O4 Zn4 120.5(11) . . ?
C1 N1 N2 105.9(10) . . ?
C1 N1 Zn3 137.6(9) . 1_455 ?
N2 N1 Zn3 115.5(8) . 1_455 ?
N3 N2 N1 109.6(10) . . ?
N2 N3 N4 107.9(10) . . ?
C1 N4 N3 105.6(9) . . ?
C1 N4 Zn1 136.0(8) . . ?
N3 N4 Zn1 117.0(8) . . ?
C3 N5 N6 105.4(11) . . ?
C3 N5 Zn1 136.1(10) . . ?
N6 N5 Zn1 118.5(9) . . ?
N7 N6 N5 106.9(12) . . ?
N6 N7 N8 110.3(12) . . ?
N7 N8 C3 104.3(12) . . ?
N7 N8 Zn2 117.2(8) . 2_656 ?
C3 N8 Zn2 138.4(10) . 2_656 ?
C5 N9 N10 105.8(10) . . ?
C5 N9 Zn1 132.1(9) . . ?
N10 N9 Zn1 120.2(8) . . ?
N11 N10 N9 107.4(10) . . ?
N10 N11 N12 110.7(11) . . ?
N11 N12 C5 108.3(10) . . ?
N11 N12 Zn3 118.9(9) . . ?
C5 N12 Zn3 132.8(7) . . ?
N14 N13 C7 109.4(12) . . ?
N14 N13 Zn4 121.3(10) . 2_757 ?
C7 N13 Zn4 129.2(9) . 2_757 ?
N15 N14 N13 108.2(12) . . ?
N14 N15 N16 108.7(11) . . ?
C7 N16 N15 107.8(12) . . ?
C7 N16 Zn3 136.7(10) . . ?
N15 N16 Zn3 115.2(8) . . ?
N18 N17 C9 103.9(9) . . ?
N18 N17 Zn4 120.3(9) . 1_455 ?
C9 N17 Zn4 135.8(9) . 1_455 ?
N19 N18 N17 111.5(12) . . ?
N18 N19 N20 109.0(12) . . ?
C9 N20 N19 105.5(11) . . ?
C9 N20 Zn2 136.2(9) . . ?
N19 N20 Zn2 117.7(8) . . ?
N22 N21 C11 107.0(12) . . ?
N22 N21 Zn4 118.6(8) . . ?
C11 N21 Zn4 133.6(10) . . ?
N21 N22 N23 110.7(10) . . ?
N22 N23 N24 106.4(11) . . ?
C11 N24 N23 104.5(10) . . ?
C11 N24 Zn2 138.0(8) . . ?
N23 N24 Zn2 117.4(9) . . ?
C14 N25 Zn2 111.0(7) . . ?
C14 N25 H25A 109.4 . . ?
Zn2 N25 H25A 109.4 . . ?
C14 N25 H25B 109.4 . . ?
Zn2 N25 H25B 109.4 . . ?
H25A N25 H25B 108.0 . . ?
C19 N26 Zn3 118.8(9) . . ?
C19 N26 H26A 107.6 . . ?
Zn3 N26 H26A 107.6 . . ?
C19 N26 H26B 107.6 . . ?
Zn3 N26 H26B 107.6 . . ?
H26A N26 H26B 107.1 . . ?
C31 N27 C33 131.0(19) . . ?
C31 N27 C32 109.0(17) . . ?
C33 N27 C32 120.0(16) . . ?
C34 N28 C35 119(2) . . ?
C34 N28 C36 108(2) . . ?
C35 N28 C36 133(2) . . ?
N1 C1 N4 111.0(11) . . ?
N1 C1 C2 124.5(11) . . ?
N4 C1 C2 124.5(10) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N5 C3 N8 113.0(12) . . ?
N5 C3 C4 124.5(13) . . ?
N8 C3 C4 122.5(13) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N9 C5 N12 107.7(10) . . ?
N9 C5 C6 125.6(12) . . ?
N12 C5 C6 126.7(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N16 C7 N13 105.7(12) . . ?
N16 C7 C8 129.3(14) . . ?
N13 C7 C8 124.8(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N20 C9 N17 109.9(11) . . ?
N20 C9 C10 126.6(12) . . ?
N17 C9 C10 123.4(11) . . ?
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 . . ?
N24 C11 N21 111.4(11) . . ?
N24 C11 C12 124.2(10) . . ?
N21 C11 C12 124.3(13) . . ?
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 . . ?
O1 C13 O2 126.1(15) . . ?
O1 C13 C14 119.9(13) . . ?
O2 C13 C14 113.8(13) . . ?
N25 C14 C15 104.1(10) . . ?
N25 C14 C13 108.1(10) . . ?
C15 C14 C13 110.4(11) . . ?
N25 C14 H14A 111.3 . . ?
C15 C14 H14A 111.3 . . ?
C13 C14 H14A 111.3 . . ?
C16 C15 C14 127.3(14) . . ?
C16 C15 C17 102.8(12) . . ?
C14 C15 C17 115.3(10) . . ?
C16 C15 H15A 102.8 . . ?
C14 C15 H15A 102.8 . . ?
C17 C15 H15A 102.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 O4 123.2(16) . . ?
O3 C18 C19 119.5(13) . . ?
O4 C18 C19 115.3(14) . . ?
C20 C19 N26 120.7(14) . . ?
C20 C19 C18 110.4(13) . . ?
N26 C19 C18 104.2(12) . . ?
C20 C19 H19A 106.9 . . ?
N26 C19 H19A 106.9 . . ?
C18 C19 H19A 106.9 . . ?
C22 C20 C19 117.0(13) . . ?
C22 C20 C21 95.7(17) . . ?
C19 C20 C21 114.0(16) . . ?
C22 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C31 N27 116.0(15) . . ?
O5 C31 H31A 122.0 . . ?
N27 C31 H31A 122.0 . . ?
N27 C32 H32A 109.5 . . ?
N27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N27 C33 H33A 109.5 . . ?
N27 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N27 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N28 C34 O6 112(2) . . ?
N28 C34 H34A 124.0 . . ?
O6 C34 H34A 124.0 . . ?
N28 C35 H35A 109.5 . . ?
N28 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N28 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N28 C36 H36A 109.5 . . ?
N28 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N28 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.444
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.070

