# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1405641'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H90 N2 O8 Zn2'
_chemical_formula_weight         1170.13

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   10.8810(16)
_cell_length_b                   19.554(3)
_cell_length_c                   29.442(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6264.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.820
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68597
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_av_R_equivalents  0.2037
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.383
_diffrn_reflns_theta_max         28.807
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7796
_reflns_number_gt                4206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+15.0702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7796
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.1631
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_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 0.45083(5) 0.57804(2) 0.51649(2) 0.02081(14) Uani 1 1 d . . . . .
O1 O 0.4545(3) 0.64997(14) 0.56778(10) 0.0221(7) Uani 1 1 d . . . . .
O2 O 0.2939(3) 0.55011(14) 0.55419(10) 0.0226(7) Uani 1 1 d . . . . .
O3 O 0.5539(3) 0.49294(14) 0.53775(10) 0.0206(7) Uani 1 1 d . . . . .
O4 O 0.6553(3) 0.37150(15) 0.53462(10) 0.0222(7) Uani 1 1 d . . . . .
N1 N 0.6116(3) 0.62931(18) 0.49236(12) 0.0218(9) Uani 1 1 d . . . . .
C1 C 0.3582(4) 0.6481(2) 0.59326(15) 0.0202(10) Uani 1 1 d . . . . .
C2 C 0.2691(4) 0.5933(2) 0.58586(15) 0.0187(10) Uani 1 1 d . . . . .
C3 C 0.1593(4) 0.5914(2) 0.61304(15) 0.0209(10) Uani 1 1 d . . . . .
C4 C 0.1424(4) 0.6436(2) 0.64386(16) 0.0229(10) Uani 1 1 d . . . . .
H4 H 0.0690 0.6437 0.6613 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2282(4) 0.6972(2) 0.65111(16) 0.0236(11) Uani 1 1 d . . . . .
C6 C 0.3352(4) 0.6980(2) 0.62688(15) 0.0219(10) Uani 1 1 d . . . . .
H6 H 0.3946 0.7325 0.6327 0.026 Uiso 1 1 calc R U . . .
C7 C 0.0678(4) 0.5322(2) 0.60824(15) 0.0239(10) Uani 1 1 d . . . . .
C8 C 0.1345(5) 0.4661(2) 0.62214(17) 0.0284(11) Uani 1 1 d . . . . .
H8A H 0.2079 0.4601 0.6032 0.043 Uiso 1 1 calc R U . . .
H8B H 0.0794 0.4269 0.6179 0.043 Uiso 1 1 calc R U . . .
H8C H 0.1588 0.4690 0.6541 0.043 Uiso 1 1 calc R U . . .
C9 C 0.0197(4) 0.5277(3) 0.55936(16) 0.0304(12) Uani 1 1 d . . . . .
H9A H -0.0251 0.5697 0.5519 0.046 Uiso 1 1 calc R U . . .
H9B H -0.0355 0.4883 0.5565 0.046 Uiso 1 1 calc R U . . .
H9C H 0.0891 0.5222 0.5384 0.046 Uiso 1 1 calc R U . . .
C10 C -0.0454(5) 0.5412(2) 0.63915(17) 0.0312(11) Uani 1 1 d . . . . .
H10A H -0.0190 0.5429 0.6710 0.047 Uiso 1 1 calc R U . . .
H10B H -0.1015 0.5025 0.6349 0.047 Uiso 1 1 calc R U . . .
H10C H -0.0878 0.5838 0.6313 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5887(4) 0.4665(2) 0.57594(15) 0.0202(10) Uani 1 1 d . . . . .
C16 C 0.6480(4) 0.3993(2) 0.57364(15) 0.0207(10) Uani 1 1 d . . . . .
C17 C 0.6959(4) 0.3696(2) 0.61520(16) 0.0224(10) Uani 1 1 d . . . . .
C18 C 0.6724(4) 0.4045(2) 0.65483(16) 0.0239(11) Uani 1 1 d . . . . .
H18 H 0.7007 0.3847 0.6824 0.029 Uiso 1 1 calc R U . . .
C19 C 0.6084(4) 0.4683(2) 0.65759(16) 0.0224(10) Uani 1 1 d . . . . .
C20 C 0.5687(4) 0.4989(2) 0.61812(16) 0.0234(10) Uani 1 1 d . . . . .
H20 H 0.5278 0.5418 0.6193 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7652(4) 0.3017(2) 0.61369(16) 0.0250(11) Uani 1 1 d . . . . .
C22 C 0.6831(5) 0.2443(2) 0.59514(17) 0.0308(12) Uani 1 1 d . . . . .
H22A H 0.6108 0.2391 0.6147 0.046 Uiso 1 1 calc R U . . .
H22B H 0.7294 0.2013 0.5946 0.046 Uiso 1 1 calc R U . . .
H22C H 0.6566 0.2557 0.5643 0.046 Uiso 1 1 calc R U . . .
C23 C 0.8781(4) 0.3100(2) 0.58253(17) 0.0281(11) Uani 1 1 d . . . . .
H23A H 0.8514 0.3261 0.5526 0.042 Uiso 1 1 calc R U . . .
H23B H 0.9198 0.2659 0.5793 0.042 Uiso 1 1 calc R U . . .
H23C H 0.9348 0.3434 0.5958 0.042 Uiso 1 1 calc R U . . .
C24 C 0.8125(5) 0.2805(3) 0.66079(17) 0.0371(13) Uani 1 1 d . . . . .
H24A H 0.8686 0.3156 0.6724 0.056 Uiso 1 1 calc R U . . .
H24B H 0.8562 0.2368 0.6584 0.056 Uiso 1 1 calc R U . . .
H24C H 0.7429 0.2756 0.6816 0.056 Uiso 1 1 calc R U . . .
C25 C 0.5850(4) 0.5001(2) 0.70457(16) 0.0249(11) Uani 1 1 d . . . . .
C26 C 0.7078(5) 0.5201(3) 0.72633(18) 0.0460(15) Uani 1 1 d . . . . .
H26A H 0.7481 0.5550 0.7076 0.069 Uiso 1 1 calc R U . . .
H26B H 0.7607 0.4797 0.7284 0.069 Uiso 1 1 calc R U . . .
H26C H 0.6930 0.5385 0.7568 0.069 Uiso 1 1 calc R U . . .
C27 C 0.5190(5) 0.4482(3) 0.73522(17) 0.0377(14) Uani 1 1 d . . . . .
H27A H 0.5057 0.4683 0.7653 0.057 Uiso 1 1 calc R U . . .
H27B H 0.5696 0.4069 0.7382 0.057 Uiso 1 1 calc R U . . .
H27C H 0.4396 0.4361 0.7217 0.057 Uiso 1 1 calc R U . . .
C28 C 0.5042(5) 0.5637(2) 0.70180(18) 0.0374(13) Uani 1 1 d . . . . .
H28A H 0.5491 0.6003 0.6863 0.056 Uiso 1 1 calc R U . . .
H28B H 0.4824 0.5786 0.7325 0.056 Uiso 1 1 calc R U . . .
H28C H 0.4292 0.5530 0.6848 0.056 Uiso 1 1 calc R U . . .
C29 C 0.7241(4) 0.6022(2) 0.49064(15) 0.0250(11) Uani 1 1 d . . . . .
H29 H 0.7340 0.5553 0.4980 0.030 Uiso 1 1 calc R U . . .
C30 C 0.8276(4) 0.6400(2) 0.47853(16) 0.0256(11) Uani 1 1 d . . . . .
H30 H 0.9063 0.6191 0.4776 0.031 Uiso 1 1 calc R U . . .
C31 C 0.8141(5) 0.7083(2) 0.46796(15) 0.0263(11) Uani 1 1 d . . . . .
H31 H 0.8834 0.7352 0.4597 0.032 Uiso 1 1 calc R U . . .
C32 C 0.6971(4) 0.7373(2) 0.46955(16) 0.0283(11) Uani 1 1 d . . . . .
H32 H 0.6845 0.7842 0.4625 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6000(4) 0.6955(2) 0.48175(16) 0.0256(10) Uani 1 1 d . . . . .
H33 H 0.5202 0.7151 0.4827 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1986(5) 0.7575(2) 0.68316(17) 0.0312(12) Uani 1 1 d . . . . .
C12 C 0.0904(5) 0.7433(3) 0.71493(19) 0.0400(14) Uani 1 1 d . . . . .
H12A H 0.1059 0.7010 0.7319 0.060 Uiso 1 1 calc R U . . .
H12B H 0.0151 0.7382 0.6970 0.060 Uiso 1 1 calc R U . . .
H12C H 0.0810 0.7814 0.7362 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1639(7) 0.8190(3) 0.6532(2) 0.065(2) Uani 1 1 d . . . . .
H13A H 0.1428 0.8581 0.6725 0.098 Uiso 1 1 calc R U . . .
H13B H 0.0931 0.8071 0.6342 0.098 Uiso 1 1 calc R U . . .
H13C H 0.2337 0.8311 0.6337 0.098 Uiso 1 1 calc R U . . .
C14 C 0.3092(6) 0.7768(4) 0.7115(2) 0.075(2) Uani 1 1 d . . . . .
H14A H 0.2865 0.8134 0.7327 0.112 Uiso 1 1 calc R U . . .
H14B H 0.3753 0.7928 0.6915 0.112 Uiso 1 1 calc R U . . .
H14C H 0.3373 0.7368 0.7286 0.112 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 O1 2.064(3) . ?
Zn1 O3 2.102(3) . ?
Zn1 O2 2.109(3) . ?
Zn1 O3 2.116(3) 5_666 ?
Zn1 N1 2.138(4) . ?
Zn1 O4 2.138(3) 5_666 ?
O1 C1 1.289(5) . ?
O2 C2 1.287(5) . ?
O3 C15 1.294(5) . ?
O3 Zn1 2.117(3) 5_666 ?
O4 C16 1.274(5) . ?
O4 Zn1 2.138(3) 5_666 ?
N1 C29 1.334(6) . ?
N1 C33 1.338(5) . ?
C1 C6 1.413(6) . ?
C1 C2 1.461(6) . ?
C2 C3 1.439(6) . ?
C3 C4 1.377(6) . ?
C3 C7 1.534(6) . ?
C4 C5 1.420(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.365(6) . ?
C5 C11 1.545(6) . ?
C6 H6 0.9500 . ?
C7 C9 1.534(6) . ?
C7 C8 1.538(6) . ?
C7 C10 1.542(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 C20 1.411(6) . ?
C15 C16 1.466(6) . ?
C16 C17 1.451(6) . ?
C17 C18 1.375(6) . ?
C17 C21 1.527(6) . ?
C18 C19 1.432(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(6) . ?
C19 C25 1.538(6) . ?
C20 H20 0.9500 . ?
C21 C24 1.536(6) . ?
C21 C22 1.536(6) . ?
C21 C23 1.542(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.525(7) . ?
C25 C26 1.532(7) . ?
C25 C27 1.537(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.394(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C11 C14 1.511(7) . ?
C11 C12 1.529(7) . ?
C11 C13 1.539(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 108.14(12) . . ?
O1 Zn1 O2 78.87(12) . . ?
O3 Zn1 O2 94.04(12) . . ?
O1 Zn1 O3 178.00(11) . 5_666 ?
O3 Zn1 O3 73.66(13) . 5_666 ?
O2 Zn1 O3 101.98(12) . 5_666 ?
O1 Zn1 N1 84.72(13) . . ?
O3 Zn1 N1 91.92(13) . . ?
O2 Zn1 N1 163.56(13) . . ?
O3 Zn1 N1 94.40(13) 5_666 . ?
O1 Zn1 O4 102.16(12) . 5_666 ?
O3 Zn1 O4 149.67(11) . 5_666 ?
O2 Zn1 O4 93.02(12) . 5_666 ?
O3 Zn1 O4 76.02(11) 5_666 5_666 ?
N1 Zn1 O4 89.51(13) . 5_666 ?
C1 O1 Zn1 113.0(3) . . ?
C2 O2 Zn1 112.4(3) . . ?
C15 O3 Zn1 136.9(3) . . ?
C15 O3 Zn1 113.7(3) . 5_666 ?
Zn1 O3 Zn1 106.34(13) . 5_666 ?
C16 O4 Zn1 113.8(3) . 5_666 ?
C29 N1 C33 117.5(4) . . ?
C29 N1 Zn1 125.3(3) . . ?
C33 N1 Zn1 117.0(3) . . ?
O1 C1 C6 122.2(4) . . ?
O1 C1 C2 118.3(4) . . ?
C6 C1 C2 119.6(4) . . ?
O2 C2 C3 124.0(4) . . ?
O2 C2 C1 116.8(4) . . ?
C3 C2 C1 119.2(4) . . ?
C4 C3 C2 117.2(4) . . ?
C4 C3 C7 122.3(4) . . ?
C2 C3 C7 120.5(4) . . ?
C3 C4 C5 123.9(4) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 C11 119.2(4) . . ?
C4 C5 C11 121.3(4) . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C3 C7 C9 110.5(4) . . ?
C3 C7 C8 107.7(4) . . ?
C9 C7 C8 111.3(4) . . ?
C3 C7 C10 112.2(4) . . ?
C9 C7 C10 106.7(4) . . ?
C8 C7 C10 108.4(4) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C15 C20 122.7(4) . . ?
O3 C15 C16 116.5(4) . . ?
C20 C15 C16 120.7(4) . . ?
O4 C16 C17 124.5(4) . . ?
O4 C16 C15 116.9(4) . . ?
C17 C16 C15 118.6(4) . . ?
C18 C17 C16 116.7(4) . . ?
C18 C17 C21 123.2(4) . . ?
C16 C17 C21 120.1(4) . . ?
C17 C18 C19 124.8(4) . . ?
C17 C18 H18 117.6 . . ?
C19 C18 H18 117.6 . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 C25 122.1(4) . . ?
C18 C19 C25 119.0(4) . . ?
C19 C20 C15 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C17 C21 C24 112.0(4) . . ?
C17 C21 C22 111.0(4) . . ?
C24 C21 C22 108.6(4) . . ?
C17 C21 C23 108.6(4) . . ?
C24 C21 C23 107.4(4) . . ?
C22 C21 C23 109.2(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C26 108.5(4) . . ?
C28 C25 C27 107.5(4) . . ?
C26 C25 C27 109.3(4) . . ?
C28 C25 C19 112.2(4) . . ?
C26 C25 C19 109.6(4) . . ?
C27 C25 C19 109.8(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 122.7(4) . . ?
N1 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
C31 C30 C29 119.0(4) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 118.9(4) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 117.8(4) . . ?
C33 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
N1 C33 C32 124.1(4) . . ?
N1 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
C14 C11 C12 108.7(5) . . ?
C14 C11 C13 108.5(5) . . ?
C12 C11 C13 107.7(5) . . ?
C14 C11 C5 111.2(4) . . ?
C12 C11 C5 113.2(4) . . ?
C13 C11 C5 107.3(4) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.100

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1405642'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H50 N2 O4 Zn'
_chemical_formula_weight         664.17

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.671(5)
_cell_length_b                   19.665(9)
_cell_length_c                   17.723(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.137(7)
_cell_angle_gamma                90
_cell_volume                     3690(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.704
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6599
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71082   10.707   19.709   17.797   90.020   97.260   89.981
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43417
_diffrn_reflns_av_unetI/netI     0.2798
_diffrn_reflns_av_R_equivalents  0.2969
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.553
_diffrn_reflns_theta_max         28.871
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8914
_reflns_number_gt                3107
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8914
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2969
_refine_ls_R_factor_gt           0.1078
_refine_ls_wR_factor_ref         0.1933
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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 0.62091(7) 0.83311(4) 0.15007(4) 0.0434(2) Uani 1 1 d . . . . .
O1 O 0.6330(4) 0.7266(2) 0.1344(2) 0.0503(13) Uani 1 1 d . . . . .
O2 O 0.4347(4) 0.8094(2) 0.1142(2) 0.0489(12) Uani 1 1 d . . . . .
O3 O 0.6827(4) 0.8497(2) 0.0419(2) 0.0487(12) Uani 1 1 d . . . . .
O4 O 0.8103(4) 0.8496(2) 0.1811(2) 0.0442(12) Uani 1 1 d . . . . .
N1 N 0.5642(5) 0.9389(3) 0.1529(3) 0.0474(15) Uani 1 1 d . . . . .
N2 N 0.6049(6) 0.8141(3) 0.2710(3) 0.0484(15) Uani 1 1 d . . . . .
C1 C 0.5246(6) 0.6995(3) 0.1196(3) 0.0396(17) Uani 1 1 d . . . . .
C2 C 0.4151(6) 0.7453(3) 0.1100(3) 0.0385(16) Uani 1 1 d . . . . .
C3 C 0.2918(6) 0.7174(3) 0.0949(3) 0.0426(17) Uani 1 1 d . . . . .
H3 H 0.2207 0.7469 0.0897 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2740(6) 0.6489(3) 0.0878(3) 0.0418(17) Uani 1 1 d . . . . .
C5 C 0.3824(6) 0.6060(3) 0.0977(3) 0.0425(17) Uani 1 1 d . . . . .
H5 H 0.3681 0.5584 0.0930 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5041(6) 0.6269(3) 0.1131(3) 0.0393(17) Uani 1 1 d . . . . .
C7 C 0.1413(7) 0.6181(4) 0.0710(4) 0.054(2) Uani 1 1 d . . . . .
C11 C 0.6168(6) 0.5782(3) 0.1213(4) 0.0477(18) Uani 1 1 d . . . . .
C12 C 0.6969(7) 0.5928(3) 0.0565(4) 0.068(2) Uani 1 1 d . . . . .
H12A H 0.7705 0.5626 0.0614 0.102 Uiso 1 1 calc R U . . .
H12B H 0.7253 0.6402 0.0594 0.102 Uiso 1 1 calc R U . . .
H12C H 0.6459 0.5848 0.0074 0.102 Uiso 1 1 calc R U . . .
C13 C 0.7011(6) 0.5894(3) 0.1980(4) 0.070(2) Uani 1 1 d . . . . .
H13A H 0.6509 0.5820 0.2400 0.106 Uiso 1 1 calc R U . . .
H13B H 0.7338 0.6360 0.2003 0.106 Uiso 1 1 calc R U . . .
H13C H 0.7717 0.5572 0.2023 0.106 Uiso 1 1 calc R U . . .
C14 C 0.5782(6) 0.5044(3) 0.1171(4) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.5343 0.4945 0.0664 0.099 Uiso 1 1 calc R U . . .
H14B H 0.5218 0.4951 0.1554 0.099 Uiso 1 1 calc R U . . .
H14C H 0.6535 0.4757 0.1267 0.099 Uiso 1 1 calc R U . . .
C15 C 0.8025(6) 0.8586(3) 0.0484(4) 0.0400(17) Uani 1 1 d . . . . .
C16 C 0.8725(6) 0.8594(3) 0.1251(4) 0.0360(16) Uani 1 1 d . . . . .
C17 C 1.0053(6) 0.8729(3) 0.1336(4) 0.0359(16) Uani 1 1 d . . . . .
C18 C 1.0632(6) 0.8788(3) 0.0701(4) 0.0377(16) Uani 1 1 d . . . . .
H18 H 1.1519 0.8857 0.0759 0.045 Uiso 1 1 calc R U . . .
C19 C 0.9969(6) 0.8749(3) -0.0062(4) 0.0406(17) Uani 1 1 d . . . . .
C20 C 0.8704(7) 0.8657(3) -0.0146(4) 0.0456(18) Uani 1 1 d . . . . .
H20 H 0.8258 0.8641 -0.0644 0.055 Uiso 1 1 calc R U . . .
C21 C 1.0799(6) 0.8795(3) 0.2133(3) 0.0397(17) Uani 1 1 d . . . . .
C22 C 1.0155(6) 0.9326(3) 0.2609(3) 0.0505(19) Uani 1 1 d . . . . .
H22A H 1.0098 0.9763 0.2342 0.076 Uiso 1 1 calc R U . . .
H22B H 1.0656 0.9380 0.3107 0.076 Uiso 1 1 calc R U . . .
H22C H 0.9305 0.9169 0.2677 0.076 Uiso 1 1 calc R U . . .
C23 C 1.0859(7) 0.8101(3) 0.2536(4) 0.067(2) Uani 1 1 d . . . . .
H23A H 1.0008 0.7906 0.2503 0.100 Uiso 1 1 calc R U . . .
H23B H 1.1199 0.8160 0.3072 0.100 Uiso 1 1 calc R U . . .
H23C H 1.1408 0.7794 0.2291 0.100 Uiso 1 1 calc R U . . .
C24 C 1.2160(6) 0.9044(4) 0.2098(4) 0.068(2) Uani 1 1 d . . . . .
H24A H 1.2618 0.8707 0.1830 0.102 Uiso 1 1 calc R U . . .
H24B H 1.2588 0.9106 0.2615 0.102 Uiso 1 1 calc R U . . .
H24C H 1.2138 0.9479 0.1825 0.102 Uiso 1 1 calc R U . . .
C25 C 1.0738(7) 0.8854(3) -0.0740(4) 0.0498(19) Uani 1 1 d . . . . .
C26 C 1.1341(7) 0.9551(3) -0.0684(4) 0.081(3) Uani 1 1 d . . . . .
H26A H 1.0682 0.9899 -0.0693 0.122 Uiso 1 1 calc R U . . .
H26B H 1.1821 0.9620 -0.1114 0.122 Uiso 1 1 calc R U . . .
H26C H 1.1911 0.9585 -0.0207 0.122 Uiso 1 1 calc R U . . .
C27 C 1.1779(7) 0.8300(4) -0.0718(4) 0.087(3) Uani 1 1 d . . . . .
H27A H 1.2295 0.8307 -0.0221 0.130 Uiso 1 1 calc R U . . .
H27B H 1.2315 0.8391 -0.1117 0.130 Uiso 1 1 calc R U . . .
H27C H 1.1383 0.7852 -0.0802 0.130 Uiso 1 1 calc R U . . .
C28 C 0.9882(8) 0.8786(4) -0.1502(4) 0.095(3) Uani 1 1 d . . . . .
H28A H 0.9497 0.8333 -0.1537 0.142 Uiso 1 1 calc R U . . .
H28B H 1.0387 0.8850 -0.1922 0.142 Uiso 1 1 calc R U . . .
H28C H 0.9217 0.9132 -0.1531 0.142 Uiso 1 1 calc R U . . .
C29 C 0.4784(7) 0.9635(4) 0.0995(4) 0.062(2) Uani 1 1 d . . . . .
H29 H 0.4343 0.9324 0.0648 0.074 Uiso 1 1 calc R U . . .
C30 C 0.4498(8) 1.0303(5) 0.0915(5) 0.083(3) Uani 1 1 d . . . . .
H30 H 0.3894 1.0457 0.0512 0.100 Uiso 1 1 calc R U . . .
C31 C 0.5103(9) 1.0752(4) 0.1429(6) 0.081(3) Uani 1 1 d . . . . .
H31 H 0.4911 1.1224 0.1394 0.098 Uiso 1 1 calc R U . . .
C32 C 0.5976(8) 1.0517(5) 0.1987(5) 0.076(3) Uani 1 1 d . . . . .
H32 H 0.6406 1.0818 0.2351 0.091 Uiso 1 1 calc R U . . .
C33 C 0.6221(7) 0.9840(4) 0.2013(4) 0.058(2) Uani 1 1 d . . . . .
H33 H 0.6843 0.9677 0.2402 0.070 Uiso 1 1 calc R U . . .
C34 C 0.7033(8) 0.7976(4) 0.3206(5) 0.079(3) Uani 1 1 d . . . . .
H34 H 0.7849 0.8001 0.3045 0.095 Uiso 1 1 calc R U . . .
C35 C 0.6949(9) 0.7773(5) 0.3932(5) 0.092(3) Uani 1 1 d . . . . .
H35 H 0.7692 0.7668 0.4265 0.111 Uiso 1 1 calc R U . . .
C36 C 0.5808(10) 0.7722(4) 0.4175(4) 0.077(3) Uani 1 1 d . . . . .
H36 H 0.5725 0.7570 0.4675 0.093 Uiso 1 1 calc R U . . .
C37 C 0.4787(9) 0.7892(5) 0.3687(5) 0.096(3) Uani 1 1 d . . . . .
H37 H 0.3967 0.7877 0.3843 0.115 Uiso 1 1 calc R U . . .
C38 C 0.4946(8) 0.8090(4) 0.2958(5) 0.081(3) Uani 1 1 d . . . . .
H38 H 0.4214 0.8195 0.2616 0.097 Uiso 1 1 calc R U . . .
C8 C 0.0378(7) 0.6702(5) 0.0736(7) 0.157(5) Uani 1 1 d . . . . .
H8A H -0.0441 0.6492 0.0566 0.235 Uiso 1 1 calc R U . . .
H8B H 0.0518 0.7083 0.0401 0.235 Uiso 1 1 calc R U . . .
H8C H 0.0387 0.6867 0.1258 0.235 Uiso 1 1 calc R U . . .
C9 C 0.1212(8) 0.5601(5) 0.1198(6) 0.174(6) Uani 1 1 d . . . . .
H9A H 0.1307 0.5748 0.1731 0.260 Uiso 1 1 calc R U . . .
H9B H 0.1834 0.5246 0.1133 0.260 Uiso 1 1 calc R U . . .
H9C H 0.0359 0.5420 0.1058 0.260 Uiso 1 1 calc R U . . .
C10 C 0.1263(8) 0.5939(5) -0.0109(5) 0.136(4) Uani 1 1 d . . . . .
H10A H 0.1928 0.5609 -0.0177 0.205 Uiso 1 1 calc R U . . .
H10B H 0.1329 0.6328 -0.0447 0.205 Uiso 1 1 calc R U . . .
H10C H 0.0434 0.5724 -0.0231 0.205 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 O4 2.053(4) . ?
Zn1 O2 2.063(4) . ?
Zn1 O1 2.119(4) . ?
Zn1 O3 2.128(4) . ?
Zn1 N1 2.169(5) . ?
Zn1 N2 2.204(5) . ?
O1 C1 1.271(6) . ?
O2 C2 1.279(6) . ?
O3 C15 1.281(7) . ?
O4 C16 1.274(6) . ?
N1 C29 1.324(8) . ?
N1 C33 1.331(8) . ?
N2 C38 1.310(8) . ?
N2 C34 1.323(8) . ?
C1 C6 1.447(8) . ?
C1 C2 1.468(8) . ?
C2 C3 1.420(8) . ?
C3 C4 1.365(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(8) . ?
C4 C7 1.535(8) . ?
C5 C6 1.358(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.529(8) . ?
C7 C9 1.464(9) . ?
C7 C8 1.511(9) . ?
C7 C10 1.515(10) . ?
C11 C14 1.508(8) . ?
C11 C12 1.541(8) . ?
C11 C13 1.550(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.412(8) . ?
C15 C16 1.468(8) . ?
C16 C17 1.432(8) . ?
C17 C18 1.355(7) . ?
C17 C21 1.537(8) . ?
C18 C19 1.448(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.352(8) . ?
C19 C25 1.550(8) . ?
C20 H20 0.9500 . ?
C21 C23 1.538(8) . ?
C21 C24 1.542(8) . ?
C21 C22 1.554(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.512(8) . ?
C25 C28 1.539(9) . ?
C25 C27 1.553(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.351(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.352(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.358(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.361(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.345(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.347(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(10) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O2 175.23(17) . . ?
O4 Zn1 O1 96.75(16) . . ?
O2 Zn1 O1 78.94(16) . . ?
O4 Zn1 O3 79.16(16) . . ?
O2 Zn1 O3 98.70(17) . . ?
O1 Zn1 O3 90.17(16) . . ?
O4 Zn1 N1 96.32(19) . . ?
O2 Zn1 N1 87.89(19) . . ?
O1 Zn1 N1 166.6(2) . . ?
O3 Zn1 N1 89.55(18) . . ?
O4 Zn1 N2 87.66(19) . . ?
O2 Zn1 N2 94.2(2) . . ?
O1 Zn1 N2 88.44(18) . . ?
O3 Zn1 N2 166.50(19) . . ?
N1 Zn1 N2 94.9(2) . . ?
C1 O1 Zn1 111.9(4) . . ?
C2 O2 Zn1 112.6(4) . . ?
C15 O3 Zn1 111.0(4) . . ?
C16 O4 Zn1 113.9(4) . . ?
C29 N1 C33 116.2(6) . . ?
C29 N1 Zn1 120.3(5) . . ?
C33 N1 Zn1 123.0(5) . . ?
C38 N2 C34 115.6(7) . . ?
C38 N2 Zn1 121.3(5) . . ?
C34 N2 Zn1 122.4(5) . . ?
O1 C1 C6 123.8(6) . . ?
O1 C1 C2 117.2(6) . . ?
C6 C1 C2 119.0(6) . . ?
O2 C2 C3 122.2(6) . . ?
O2 C2 C1 118.4(6) . . ?
C3 C2 C1 119.4(6) . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 118.2(6) . . ?
C3 C4 C7 121.4(6) . . ?
C5 C4 C7 120.4(6) . . ?
C6 C5 C4 126.0(6) . . ?
C6 C5 H5 117.0 . . ?
C4 C5 H5 117.0 . . ?
C5 C6 C1 116.5(6) . . ?
C5 C6 C11 123.5(6) . . ?
C1 C6 C11 120.0(6) . . ?
C9 C7 C8 110.4(8) . . ?
C9 C7 C10 108.4(8) . . ?
C8 C7 C10 104.6(7) . . ?
C9 C7 C4 113.1(6) . . ?
C8 C7 C4 112.8(6) . . ?
C10 C7 C4 107.2(6) . . ?
C14 C11 C6 113.0(6) . . ?
C14 C11 C12 108.4(6) . . ?
C6 C11 C12 108.4(5) . . ?
C14 C11 C13 107.7(5) . . ?
C6 C11 C13 111.0(6) . . ?
C12 C11 C13 108.2(6) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C20 123.2(6) . . ?
O3 C15 C16 118.1(6) . . ?
C20 C15 C16 118.7(6) . . ?
O4 C16 C17 123.4(6) . . ?
O4 C16 C15 117.7(6) . . ?
C17 C16 C15 118.8(6) . . ?
C18 C17 C16 118.4(6) . . ?
C18 C17 C21 121.3(6) . . ?
C16 C17 C21 120.3(6) . . ?
C17 C18 C19 123.5(6) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C20 C19 C18 118.3(6) . . ?
C20 C19 C25 123.3(6) . . ?
C18 C19 C25 118.2(6) . . ?
C19 C20 C15 122.0(6) . . ?
C19 C20 H20 119.0 . . ?
C15 C20 H20 119.0 . . ?
C17 C21 C23 109.8(5) . . ?
C17 C21 C24 111.8(5) . . ?
C23 C21 C24 108.4(5) . . ?
C17 C21 C22 109.9(5) . . ?
C23 C21 C22 109.9(5) . . ?
C24 C21 C22 106.9(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C28 109.8(6) . . ?
C26 C25 C19 109.3(5) . . ?
C28 C25 C19 110.8(6) . . ?
C26 C25 C27 109.7(6) . . ?
C28 C25 C27 107.8(6) . . ?
C19 C25 C27 109.4(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 123.9(8) . . ?
N1 C29 H29 118.0 . . ?
C30 C29 H29 118.0 . . ?
C29 C30 C31 118.3(8) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C32 C31 C30 119.4(8) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 118.2(8) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
N1 C33 C32 124.0(7) . . ?
N1 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
N2 C34 C35 124.0(8) . . ?
N2 C34 H34 118.0 . . ?
C35 C34 H34 118.0 . . ?
C36 C35 C34 119.6(8) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 117.9(8) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 H36 121.1 . . ?
C36 C37 C38 119.2(8) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
N2 C38 C37 123.7(8) . . ?
N2 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C6 -174.1(5) . . . . ?
Zn1 O1 C1 C2 4.7(7) . . . . ?
Zn1 O2 C2 C3 172.7(5) . . . . ?
Zn1 O2 C2 C1 -8.6(7) . . . . ?
O1 C1 C2 O2 2.6(9) . . . . ?
C6 C1 C2 O2 -178.5(6) . . . . ?
O1 C1 C2 C3 -178.7(6) . . . . ?
C6 C1 C2 C3 0.2(9) . . . . ?
O2 C2 C3 C4 177.4(6) . . . . ?
C1 C2 C3 C4 -1.2(9) . . . . ?
C2 C3 C4 C5 1.4(9) . . . . ?
C2 C3 C4 C7 -179.6(6) . . . . ?
C3 C4 C5 C6 -0.6(10) . . . . ?
C7 C4 C5 C6 -179.6(6) . . . . ?
C4 C5 C6 C1 -0.4(10) . . . . ?
C4 C5 C6 C11 -178.6(6) . . . . ?
O1 C1 C6 C5 179.4(6) . . . . ?
C2 C1 C6 C5 0.5(9) . . . . ?
O1 C1 C6 C11 -2.4(10) . . . . ?
C2 C1 C6 C11 178.8(5) . . . . ?
C3 C4 C7 C9 -133.4(8) . . . . ?
C5 C4 C7 C9 45.6(10) . . . . ?
C3 C4 C7 C8 -7.3(10) . . . . ?
C5 C4 C7 C8 171.7(7) . . . . ?
C3 C4 C7 C10 107.2(8) . . . . ?
C5 C4 C7 C10 -73.8(8) . . . . ?
C5 C6 C11 C14 -4.9(9) . . . . ?
C1 C6 C11 C14 177.0(6) . . . . ?
C5 C6 C11 C12 115.2(7) . . . . ?
C1 C6 C11 C12 -62.9(8) . . . . ?
C5 C6 C11 C13 -126.0(7) . . . . ?
C1 C6 C11 C13 55.8(8) . . . . ?
Zn1 O3 C15 C20 175.3(5) . . . . ?
Zn1 O3 C15 C16 -3.0(6) . . . . ?
Zn1 O4 C16 C17 179.0(4) . . . . ?
Zn1 O4 C16 C15 0.8(6) . . . . ?
O3 C15 C16 O4 1.7(8) . . . . ?
C20 C15 C16 O4 -176.7(5) . . . . ?
O3 C15 C16 C17 -176.6(5) . . . . ?
C20 C15 C16 C17 5.0(8) . . . . ?
O4 C16 C17 C18 176.3(5) . . . . ?
C15 C16 C17 C18 -5.5(8) . . . . ?
O4 C16 C17 C21 -2.7(9) . . . . ?
C15 C16 C17 C21 175.5(5) . . . . ?
C16 C17 C18 C19 2.7(9) . . . . ?
C21 C17 C18 C19 -178.3(5) . . . . ?
C17 C18 C19 C20 0.8(9) . . . . ?
C17 C18 C19 C25 177.5(5) . . . . ?
C18 C19 C20 C15 -1.3(9) . . . . ?
C25 C19 C20 C15 -177.9(5) . . . . ?
O3 C15 C20 C19 -179.8(6) . . . . ?
C16 C15 C20 C19 -1.5(9) . . . . ?
C18 C17 C21 C23 -111.0(7) . . . . ?
C16 C17 C21 C23 68.0(7) . . . . ?
C18 C17 C21 C24 9.5(8) . . . . ?
C16 C17 C21 C24 -171.5(5) . . . . ?
C18 C17 C21 C22 128.0(6) . . . . ?
C16 C17 C21 C22 -53.0(7) . . . . ?
C20 C19 C25 C26 116.9(7) . . . . ?
C18 C19 C25 C26 -59.6(7) . . . . ?
C20 C19 C25 C28 -4.2(9) . . . . ?
C18 C19 C25 C28 179.3(6) . . . . ?
C20 C19 C25 C27 -122.9(7) . . . . ?
C18 C19 C25 C27 60.5(7) . . . . ?
C33 N1 C29 C30 1.4(11) . . . . ?
Zn1 N1 C29 C30 -171.1(6) . . . . ?
N1 C29 C30 C31 -2.1(13) . . . . ?
C29 C30 C31 C32 1.2(13) . . . . ?
C30 C31 C32 C33 0.1(13) . . . . ?
C29 N1 C33 C32 0.2(10) . . . . ?
Zn1 N1 C33 C32 172.4(6) . . . . ?
C31 C32 C33 N1 -0.9(12) . . . . ?
C38 N2 C34 C35 -0.8(12) . . . . ?
Zn1 N2 C34 C35 -171.5(7) . . . . ?
N2 C34 C35 C36 1.0(14) . . . . ?
C34 C35 C36 C37 -1.6(14) . . . . ?
C35 C36 C37 C38 2.0(14) . . . . ?
C34 N2 C38 C37 1.2(12) . . . . ?
Zn1 N2 C38 C37 172.0(7) . . . . ?
C36 C37 C38 N2 -1.9(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C29 H29 O2 0.95 2.57 3.082(9) 113.9 .
C30 H30 O3 0.95 2.69 3.511(9) 145.2 3_675
C34 H34 O4 0.95 2.44 3.027(9) 119.8 .
C38 H38 O2 0.95 2.64 3.202(9) 118.3 .

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.073

_shelxl_version_number           2014-3

_vrf_RINTA01_4                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: This was a small, poorly diffracting crystal
(each dimension is below 0.1 mm, leading to a large
amount of low intensity data)
;
_vrf_PLAT020_4                   
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.297 Report
RESPONSE: This was a small, poorly diffracting crystal
(each dimension is below 0.1 mm, leading to a large
amount of low intensity data)
;
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1405643'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            5
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H46 N2 O4 Zn'
_chemical_formula_weight         588.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   12.2437(8)
_cell_length_b                   18.3841(11)
_cell_length_c                   30.3846(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6839.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.752

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'SADABS-2012/1, G. Sheldrick'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72036
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  0.1411
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.340
_diffrn_reflns_theta_max         26.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7067
_reflns_number_gt                3668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+3.0639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7067
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.64636(3) 0.61048(2) 0.48458(2) 0.04390(13) Uani 1 1 d . . . . .
O1 O 0.7416(2) 0.52998(12) 0.50545(7) 0.0532(6) Uani 1 1 d . . . . .
O2 O 0.73723(19) 0.66614(12) 0.53330(7) 0.0471(6) Uani 1 1 d . . . . .
O3 O 0.69389(18) 0.67366(12) 0.43464(7) 0.0502(6) Uani 1 1 d . . . . .
O4 O 0.58089(18) 0.55176(12) 0.43151(7) 0.0479(6) Uani 1 1 d . . . . .
N1 N 0.5059(2) 0.64218(15) 0.51240(9) 0.0447(7) Uani 1 1 d . . . . .
N2 N 0.3343(2) 0.65867(16) 0.52912(9) 0.0488(8) Uani 1 1 d . . . . .
C1 C 0.8039(3) 0.54713(18) 0.53788(11) 0.0450(9) Uani 1 1 d . . . . .
C2 C 0.7994(3) 0.62242(18) 0.55406(10) 0.0395(8) Uani 1 1 d . . . . .
C3 C 0.8616(3) 0.64206(18) 0.59251(10) 0.0385(8) Uani 1 1 d . . . . .
C4 C 0.9262(3) 0.58927(19) 0.61016(11) 0.0468(9) Uani 1 1 d . . . . .
H4 H 0.9670 0.6014 0.6349 0.056 Uiso 1 1 calc R U . . .
C5 C 0.9363(3) 0.5165(2) 0.59369(12) 0.0499(9) Uani 1 1 d . . . . .
C6 C 0.8747(3) 0.49749(19) 0.55817(12) 0.0544(10) Uani 1 1 d . . . . .
H6 H 0.8798 0.4504 0.5471 0.065 Uiso 1 1 calc R U . . .
C7 C 0.8514(3) 0.71784(18) 0.61247(11) 0.0456(9) Uani 1 1 d . . . . .
C8 C 0.7333(3) 0.7300(2) 0.62703(13) 0.0724(12) Uani 1 1 d . . . . .
H8A H 0.6856 0.7246 0.6022 0.109 Uiso 1 1 calc R U . . .
H8B H 0.7259 0.7781 0.6389 0.109 Uiso 1 1 calc R U . . .
H8C H 0.7144 0.6949 0.6492 0.109 Uiso 1 1 calc R U . . .
C9 C 0.8853(4) 0.7750(2) 0.57894(13) 0.0842(14) Uani 1 1 d . . . . .
H9A H 0.9599 0.7671 0.5705 0.126 Uiso 1 1 calc R U . . .
H9B H 0.8781 0.8226 0.5917 0.126 Uiso 1 1 calc R U . . .
H9C H 0.8392 0.7715 0.5535 0.126 Uiso 1 1 calc R U . . .
C10 C 0.9243(3) 0.7270(2) 0.65288(12) 0.0679(12) Uani 1 1 d . . . . .
H10A H 0.9038 0.6921 0.6749 0.102 Uiso 1 1 calc R U . . .
H10B H 0.9159 0.7752 0.6645 0.102 Uiso 1 1 calc R U . . .
H10C H 0.9992 0.7193 0.6447 0.102 Uiso 1 1 calc R U . . .
C11 C 1.0120(3) 0.4636(2) 0.61770(14) 0.0645(11) Uani 1 1 d . . . . .
C12 C 1.1272(3) 0.4942(3) 0.62053(19) 0.1085(19) Uani 1 1 d . . . . .
H12A H 1.1564 0.4999 0.5914 0.163 Uiso 1 1 calc R U . . .
H12B H 1.1725 0.4615 0.6370 0.163 Uiso 1 1 calc R U . . .
H12C H 1.1253 0.5407 0.6349 0.163 Uiso 1 1 calc R U . . .
C13 C 0.9669(5) 0.4520(3) 0.66413(17) 0.132(2) Uani 1 1 d . . . . .
H13A H 0.9710 0.4968 0.6803 0.198 Uiso 1 1 calc R U . . .
H13B H 1.0093 0.4155 0.6789 0.198 Uiso 1 1 calc R U . . .
H13C H 0.8922 0.4365 0.6624 0.198 Uiso 1 1 calc R U . . .
C14 C 1.0182(4) 0.3903(3) 0.59473(19) 0.126(2) Uani 1 1 d . . . . .
H14A H 0.9467 0.3690 0.5935 0.189 Uiso 1 1 calc R U . . .
H14B H 1.0663 0.3587 0.6108 0.189 Uiso 1 1 calc R U . . .
H14C H 1.0456 0.3968 0.5654 0.189 Uiso 1 1 calc R U . . .
C15 C 0.6661(3) 0.64940(18) 0.39655(11) 0.0401(8) Uani 1 1 d . . . . .
C16 C 0.6019(3) 0.58235(18) 0.39493(11) 0.0408(8) Uani 1 1 d . . . . .
C17 C 0.5675(3) 0.55521(19) 0.35259(11) 0.0441(9) Uani 1 1 d . . . . .
C18 C 0.6011(3) 0.5937(2) 0.31654(11) 0.0515(10) Uani 1 1 d . . . . .
H18 H 0.5794 0.5766 0.2891 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6665(3) 0.6577(2) 0.31757(11) 0.0490(9) Uani 1 1 d . . . . .
C20 C 0.6974(3) 0.68487(19) 0.35750(11) 0.0476(9) Uani 1 1 d . . . . .
H20 H 0.7392 0.7270 0.3589 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4976(3) 0.4861(2) 0.34945(12) 0.0588(11) Uani 1 1 d . . . . .
C22 C 0.5623(4) 0.4224(2) 0.36794(14) 0.0901(15) Uani 1 1 d . . . . .
H22A H 0.6278 0.4159 0.3511 0.135 Uiso 1 1 calc R U . . .
H22B H 0.5188 0.3790 0.3664 0.135 Uiso 1 1 calc R U . . .
H22C H 0.5810 0.4321 0.3981 0.135 Uiso 1 1 calc R U . . .
C23 C 0.4680(4) 0.4678(2) 0.30162(12) 0.0923(16) Uani 1 1 d . . . . .
H23A H 0.5336 0.4604 0.2849 0.138 Uiso 1 1 calc R U . . .
H23B H 0.4272 0.5073 0.2891 0.138 Uiso 1 1 calc R U . . .
H23C H 0.4246 0.4243 0.3009 0.138 Uiso 1 1 calc R U . . .
C24 C 0.3918(3) 0.4973(3) 0.37547(16) 0.0923(16) Uani 1 1 d . . . . .
H24A H 0.3475 0.4544 0.3734 0.138 Uiso 1 1 calc R U . . .
H24B H 0.3525 0.5380 0.3635 0.138 Uiso 1 1 calc R U . . .
H24C H 0.4090 0.5067 0.4058 0.138 Uiso 1 1 calc R U . . .
C25 C 0.7002(3) 0.6928(2) 0.27413(12) 0.0629(11) Uani 1 1 d . . . . .
C26 C 0.7657(4) 0.6375(3) 0.24689(14) 0.0920(15) Uani 1 1 d . . . . .
H26A H 0.7851 0.6588 0.2191 0.138 Uiso 1 1 calc R U . . .
H26B H 0.7221 0.5949 0.2419 0.138 Uiso 1 1 calc R U . . .
H26C H 0.8308 0.6244 0.2626 0.138 Uiso 1 1 calc R U . . .
C27 C 0.5979(4) 0.7145(3) 0.24823(13) 0.0869(14) Uani 1 1 d . . . . .
H27A H 0.5581 0.7508 0.2644 0.130 Uiso 1 1 calc R U . . .
H27B H 0.5524 0.6725 0.2440 0.130 Uiso 1 1 calc R U . . .
H27C H 0.6190 0.7338 0.2201 0.130 Uiso 1 1 calc R U . . .
C28 C 0.7704(4) 0.7606(3) 0.28086(14) 0.1112(19) Uani 1 1 d . . . . .
H28A H 0.7302 0.7959 0.2976 0.167 Uiso 1 1 calc R U . . .
H28B H 0.7892 0.7809 0.2528 0.167 Uiso 1 1 calc R U . . .
H28C H 0.8358 0.7477 0.2964 0.167 Uiso 1 1 calc R U . . .
C29 C 0.4076(3) 0.61410(19) 0.51048(11) 0.0469(8) Uani 1 1 d . . . . .
H29 H 0.3910 0.5693 0.4979 0.056 Uiso 1 1 calc R U . . .
C30 C 0.3887(3) 0.7183(2) 0.54395(12) 0.0542(10) Uani 1 1 d . . . . .
H30 H 0.3589 0.7582 0.5583 0.065 Uiso 1 1 calc R U . . .
C31 C 0.4943(3) 0.70779(19) 0.53368(11) 0.0521(10) Uani 1 1 d . . . . .
H31 H 0.5508 0.7399 0.5400 0.062 Uiso 1 1 calc R U . . .
C32 C 0.2168(3) 0.6465(2) 0.53285(15) 0.0834(14) Uani 1 1 d . . . . .
H32A H 0.2011 0.5960 0.5280 0.125 Uiso 1 1 calc R U . . .
H32B H 0.1793 0.6753 0.5113 0.125 Uiso 1 1 calc R U . . .
H32C H 0.1928 0.6602 0.5618 0.125 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
Zn01 O1 1.988(2) . ?
Zn01 O3 1.998(2) . ?
Zn01 N1 2.003(3) . ?
Zn01 O4 2.100(2) . ?
Zn01 O2 2.116(2) . ?
O1 C1 1.286(4) . ?
O2 C2 1.274(4) . ?
O3 C15 1.286(4) . ?
O4 C16 1.272(4) . ?
N1 C29 1.311(4) . ?
N1 C31 1.376(4) . ?
N2 C29 1.341(4) . ?
N2 C30 1.359(4) . ?
N2 C32 1.460(4) . ?
C1 C6 1.401(5) . ?
C1 C2 1.470(4) . ?
C2 C3 1.441(4) . ?
C3 C4 1.362(4) . ?
C3 C7 1.524(4) . ?
C4 C5 1.434(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(5) . ?
C5 C11 1.529(5) . ?
C6 H6 0.9300 . ?
C7 C9 1.522(5) . ?
C7 C10 1.527(4) . ?
C7 C8 1.528(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C14 1.520(6) . ?
C11 C12 1.521(6) . ?
C11 C13 1.530(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.407(4) . ?
C15 C16 1.463(5) . ?
C16 C17 1.443(4) . ?
C17 C18 1.367(4) . ?
C17 C21 1.536(5) . ?
C18 C19 1.424(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.365(4) . ?
C19 C25 1.526(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.521(5) . ?
C21 C24 1.532(5) . ?
C21 C23 1.535(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C28 1.528(5) . ?
C25 C27 1.532(5) . ?
C25 C26 1.537(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9300 . ?
C30 C31 1.344(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
O1 Zn01 O3 120.29(10) . . ?
O1 Zn01 N1 125.84(11) . . ?
O3 Zn01 N1 113.67(10) . . ?
O1 Zn01 O4 94.94(9) . . ?
O3 Zn01 O4 80.03(9) . . ?
N1 Zn01 O4 98.40(10) . . ?
O1 Zn01 O2 80.12(9) . . ?
O3 Zn01 O2 95.57(9) . . ?
N1 Zn01 O2 90.88(10) . . ?
O4 Zn01 O2 170.69(9) . . ?
C1 O1 Zn01 114.2(2) . . ?
C2 O2 Zn01 110.82(19) . . ?
C15 O3 Zn01 113.9(2) . . ?
C16 O4 Zn01 111.5(2) . . ?
C29 N1 C31 105.7(3) . . ?
C29 N1 Zn01 130.9(2) . . ?
C31 N1 Zn01 122.8(2) . . ?
C29 N2 C30 107.7(3) . . ?
C29 N2 C32 126.8(3) . . ?
C30 N2 C32 125.5(3) . . ?
O1 C1 C6 123.0(3) . . ?
O1 C1 C2 117.7(3) . . ?
C6 C1 C2 119.3(3) . . ?
O2 C2 C3 124.0(3) . . ?
O2 C2 C1 116.8(3) . . ?
C3 C2 C1 119.2(3) . . ?
C4 C3 C2 116.6(3) . . ?
C4 C3 C7 122.8(3) . . ?
C2 C3 C7 120.5(3) . . ?
C3 C4 C5 125.3(3) . . ?
C3 C4 H4 117.4 . . ?
C5 C4 H4 117.4 . . ?
C6 C5 C4 117.9(3) . . ?
C6 C5 C11 123.4(3) . . ?
C4 C5 C11 118.6(3) . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C9 C7 C3 110.1(3) . . ?
C9 C7 C10 107.6(3) . . ?
C3 C7 C10 111.9(3) . . ?
C9 C7 C8 110.5(3) . . ?
C3 C7 C8 109.0(3) . . ?
C10 C7 C8 107.7(3) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 107.9(4) . . ?
C14 C11 C5 112.1(3) . . ?
C12 C11 C5 110.7(3) . . ?
C14 C11 C13 108.5(4) . . ?
C12 C11 C13 109.5(4) . . ?
C5 C11 C13 108.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C20 121.8(3) . . ?
O3 C15 C16 117.7(3) . . ?
C20 C15 C16 120.6(3) . . ?
O4 C16 C17 124.5(3) . . ?
O4 C16 C15 116.9(3) . . ?
C17 C16 C15 118.6(3) . . ?
C18 C17 C16 116.6(3) . . ?
C18 C17 C21 123.1(3) . . ?
C16 C17 C21 120.3(3) . . ?
C17 C18 C19 125.4(3) . . ?
C17 C18 H18 117.3 . . ?
C19 C18 H18 117.3 . . ?
C20 C19 C18 118.5(3) . . ?
C20 C19 C25 122.6(3) . . ?
C18 C19 C25 118.8(3) . . ?
C19 C20 C15 120.3(3) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C22 C21 C24 110.7(4) . . ?
C22 C21 C23 107.7(3) . . ?
C24 C21 C23 108.6(4) . . ?
C22 C21 C17 108.9(3) . . ?
C24 C21 C17 109.1(3) . . ?
C23 C21 C17 111.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 C28 112.4(3) . . ?
C19 C25 C27 109.5(3) . . ?
C28 C25 C27 108.4(4) . . ?
C19 C25 C26 109.1(3) . . ?
C28 C25 C26 108.5(4) . . ?
C27 C25 C26 108.8(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 N2 110.8(3) . . ?
N1 C29 H29 124.6 . . ?
N2 C29 H29 124.6 . . ?
C31 C30 N2 106.2(3) . . ?
C31 C30 H30 126.9 . . ?
N2 C30 H30 126.9 . . ?
C30 C31 N1 109.5(3) . . ?
C30 C31 H31 125.2 . . ?
N1 C31 H31 125.2 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.057

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1405644'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            6
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H52 N4 O4 Zn'
_chemical_formula_weight         670.18

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.6541(9)
_cell_length_b                   19.7432(17)
_cell_length_c                   17.8899(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.1930(10)
_cell_angle_gamma                90
_cell_volume                     3714.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.702
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37323
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.547
_diffrn_reflns_theta_max         25.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6828
_reflns_number_gt                4265
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²+3.1280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6828
_refine_ls_number_parameters     419
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1630
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.013
_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
C1 C 0.5801(4) 0.2414(2) 0.3862(2) 0.0436(9) Uani 1 1 d . . . . .
C2 C 0.4730(4) 0.1934(2) 0.3755(2) 0.0452(10) Uani 1 1 d . . . . .
C3 C 0.4997(4) 0.1219(2) 0.3834(2) 0.0444(9) Uani 1 1 d . . . . .
C4 C 0.6238(4) 0.1031(2) 0.3996(2) 0.0515(10) Uani 1 1 d . . . . .
H4 H 0.6419 0.0561 0.4053 0.062 Uiso 1 1 calc R U . . .
C5 C 0.7299(4) 0.1494(2) 0.4087(2) 0.0452(9) Uani 1 1 d . . . . .
C6 C 0.7056(4) 0.2164(2) 0.4019(2) 0.0468(10) Uani 1 1 d . . . . .
H6 H 0.7746 0.2474 0.4077 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3887(4) 0.0720(2) 0.3752(3) 0.0550(11) Uani 1 1 d . . . . .
C8 C 0.3071(5) 0.0799(3) 0.2963(3) 0.0848(16) Uani 1 1 d . . . . .
H8A H 0.2343 0.0489 0.2919 0.127 Uiso 1 1 calc R U . . .
H8B H 0.3587 0.0690 0.2571 0.127 Uiso 1 1 calc R U . . .
H8C H 0.2765 0.1266 0.2896 0.127 Uiso 1 1 calc R U . . .
C9 C 0.3072(4) 0.0863(3) 0.4360(3) 0.0751(14) Uani 1 1 d . . . . .
H9A H 0.3585 0.0803 0.4861 0.113 Uiso 1 1 calc R U . . .
H9B H 0.2352 0.0548 0.4302 0.113 Uiso 1 1 calc R U . . .
H9C H 0.2755 0.1329 0.4308 0.113 Uiso 1 1 calc R U . . .
C10 C 0.4333(5) -0.0011(2) 0.3834(3) 0.0754(15) Uani 1 1 d . . . . .
H10A H 0.4883 -0.0070 0.4323 0.113 Uiso 1 1 calc R U . . .
H10B H 0.4809 -0.0123 0.3425 0.113 Uiso 1 1 calc R U . . .
H10C H 0.3594 -0.0311 0.3806 0.113 Uiso 1 1 calc R U . . .
C11 C 0.8647(4) 0.1209(2) 0.4280(3) 0.0582(12) Uani 1 1 d . . . . .
C12A C 0.9654(17) 0.1787(9) 0.4542(12) 0.0866(16) Uani 0.394(13) 1 d . U P A 1
H12A H 0.9611 0.2131 0.4144 0.130 Uiso 0.394(13) 1 calc R U P A 1
H12B H 0.9465 0.1996 0.5008 0.130 Uiso 0.394(13) 1 calc R U P A 1
H12C H 1.0510 0.1590 0.4635 0.130 Uiso 0.394(13) 1 calc R U P A 1
C14A C 0.8992(14) 0.0883(10) 0.3569(11) 0.0866(16) Uani 0.394(13) 1 d . U P A 1
H14A H 0.8321 0.0565 0.3359 0.130 Uiso 0.394(13) 1 calc R U P A 1
H14B H 0.9799 0.0638 0.3697 0.130 Uiso 0.394(13) 1 calc R U P A 1
H14C H 0.9080 0.1235 0.3195 0.130 Uiso 0.394(13) 1 calc R U P A 1
C13A C 0.8797(15) 0.0716(10) 0.4924(11) 0.0866(16) Uani 0.394(13) 1 d . U P A 1
H13A H 0.8342 0.0885 0.5321 0.130 Uiso 0.394(13) 1 calc R U P A 1
H13B H 0.9701 0.0665 0.5129 0.130 Uiso 0.394(13) 1 calc R U P A 1
H13C H 0.8445 0.0277 0.4743 0.130 Uiso 0.394(13) 1 calc R U P A 1
C12B C 0.9639(11) 0.1720(6) 0.4179(8) 0.0866(16) Uani 0.606(13) 1 d . U P A 2
H12D H 0.9507 0.2130 0.4464 0.130 Uiso 0.606(13) 1 calc R U P A 2
H12E H 1.0483 0.1533 0.4366 0.130 Uiso 0.606(13) 1 calc R U P A 2
H12F H 0.9577 0.1831 0.3640 0.130 Uiso 0.606(13) 1 calc R U P A 2
C14B C 0.8820(9) 0.0567(6) 0.3846(7) 0.0866(16) Uani 0.606(13) 1 d . U P A 2
H14D H 0.8295 0.0206 0.4011 0.130 Uiso 0.606(13) 1 calc R U P A 2
H14E H 0.9716 0.0431 0.3944 0.130 Uiso 0.606(13) 1 calc R U P A 2
H14F H 0.8561 0.0648 0.3303 0.130 Uiso 0.606(13) 1 calc R U P A 2
C13B C 0.8819(10) 0.1010(7) 0.5135(7) 0.0866(16) Uani 0.606(13) 1 d . U P A 2
H13D H 0.8811 0.1420 0.5443 0.130 Uiso 0.606(13) 1 calc R U P A 2
H13E H 0.9631 0.0774 0.5276 0.130 Uiso 0.606(13) 1 calc R U P A 2
H13F H 0.8122 0.0711 0.5221 0.130 Uiso 0.606(13) 1 calc R U P A 2
C15 C 0.1085(4) 0.35012(19) 0.3719(2) 0.0408(9) Uani 1 1 d . . . . .
C16 C 0.1836(4) 0.3467(2) 0.4484(2) 0.0448(9) Uani 1 1 d . . . . .
C17 C 0.1206(4) 0.3569(2) 0.5118(2) 0.0490(10) Uani 1 1 d . . . . .
H17 H 0.1677 0.3530 0.5614 0.059 Uiso 1 1 calc R U . . .
C18 C -0.0044(4) 0.37210(19) 0.5032(2) 0.0449(10) Uani 1 1 d . . . . .
C19 C -0.0745(4) 0.37711(18) 0.4284(2) 0.0436(10) Uani 1 1 d . . . . .
H19 H -0.1622 0.3882 0.4232 0.052 Uiso 1 1 calc R U . . .
C20 C -0.0233(3) 0.36698(18) 0.3635(2) 0.0378(9) Uani 1 1 d . . . . .
C21 C -0.0748(4) 0.3859(2) 0.5698(2) 0.0595(12) Uani 1 1 d . . . . .
C22 C 0.0153(6) 0.3825(4) 0.6452(3) 0.112(2) Uani 1 1 d . . . . .
H22A H 0.0527 0.3371 0.6519 0.169 Uiso 1 1 calc R U . . .
H22B H -0.0321 0.3921 0.6867 0.169 Uiso 1 1 calc R U . . .
H22C H 0.0831 0.4161 0.6455 0.169 Uiso 1 1 calc R U . . .
C23 C -0.1325(6) 0.4564(3) 0.5626(3) 0.097(2) Uani 1 1 d . . . . .
H23A H -0.0657 0.4897 0.5586 0.146 Uiso 1 1 calc R U . . .
H23B H -0.1716 0.4663 0.6073 0.146 Uiso 1 1 calc R U . . .
H23C H -0.1973 0.4586 0.5171 0.146 Uiso 1 1 calc R U . . .
C24 C -0.1803(6) 0.3339(3) 0.5705(3) 0.103(2) Uani 1 1 d . . . . .
H24A H -0.2423 0.3382 0.5240 0.155 Uiso 1 1 calc R U . . .
H24B H -0.2227 0.3420 0.6145 0.155 Uiso 1 1 calc R U . . .
H24C H -0.1439 0.2883 0.5735 0.155 Uiso 1 1 calc R U . . .
C25 C -0.1011(4) 0.3748(2) 0.2847(2) 0.0479(10) Uani 1 1 d . . . . .
C26 C -0.1102(5) 0.3062(2) 0.2436(3) 0.0711(14) Uani 1 1 d . . . . .
H26A H -0.0246 0.2882 0.2434 0.107 Uiso 1 1 calc R U . . .
H26B H -0.1531 0.3122 0.1913 0.107 Uiso 1 1 calc R U . . .
H26C H -0.1588 0.2744 0.2698 0.107 Uiso 1 1 calc R U . . .
C27 C -0.0378(4) 0.4274(2) 0.2387(2) 0.0603(12) Uani 1 1 d . . . . .
H27A H -0.0301 0.4707 0.2658 0.091 Uiso 1 1 calc R U . . .
H27B H -0.0900 0.4334 0.1889 0.091 Uiso 1 1 calc R U . . .
H27C H 0.0470 0.4114 0.2324 0.091 Uiso 1 1 calc R U . . .
C28 C -0.2362(4) 0.3996(3) 0.2883(3) 0.0678(13) Uani 1 1 d . . . . .
H28A H -0.2802 0.3662 0.3153 0.102 Uiso 1 1 calc R U . . .
H28B H -0.2825 0.4054 0.2368 0.102 Uiso 1 1 calc R U . . .
H28C H -0.2323 0.4430 0.3151 0.102 Uiso 1 1 calc R U . . .
C29 C 0.4693(4) 0.3025(2) 0.1969(2) 0.0618(12) Uani 1 1 d . . . . .
H29 H 0.5533 0.3070 0.2238 0.074 Uiso 1 1 calc R U . . .
C30 C 0.3152(5) 0.2867(3) 0.1062(3) 0.0889(18) Uani 1 1 d . . . . .
H30 H 0.2664 0.2779 0.0580 0.107 Uiso 1 1 calc R U . . .
C31 C 0.2705(5) 0.2991(3) 0.1702(3) 0.0897(18) Uani 1 1 d . . . . .
H31 H 0.1829 0.3008 0.1748 0.108 Uiso 1 1 calc R U . . .
C32 C 0.5340(6) 0.2792(3) 0.0713(3) 0.099(2) Uani 1 1 d . . . . .
H32A H 0.5037 0.2432 0.0351 0.148 Uiso 1 1 calc R U . . .
H32B H 0.6167 0.2664 0.1001 0.148 Uiso 1 1 calc R U . . .
H32C H 0.5427 0.3214 0.0438 0.148 Uiso 1 1 calc R U . . .
C33 C 0.4893(6) 0.4600(3) 0.3879(4) 0.0870(17) Uani 1 1 d . . . . .
H33 H 0.5446 0.4404 0.4292 0.104 Uiso 1 1 calc R U . . .
C34 C 0.3997(7) 0.5353(4) 0.3073(4) 0.103(2) Uani 1 1 d . . . . .
H34 H 0.3775 0.5759 0.2799 0.123 Uiso 1 1 calc R U . . .
C35 C 0.3475(6) 0.4750(3) 0.2918(4) 0.0885(17) Uani 1 1 d . . . . .
H35 H 0.2803 0.4655 0.2515 0.106 Uiso 1 1 calc R U . . .
C36 C 0.5671(9) 0.5777(5) 0.4040(5) 0.186(4) Uani 1 1 d . . . . .
H36A H 0.6538 0.5700 0.3940 0.278 Uiso 1 1 calc R U . . .
H36B H 0.5661 0.5744 0.4586 0.278 Uiso 1 1 calc R U . . .
H36C H 0.5385 0.6229 0.3861 0.278 Uiso 1 1 calc R U . . .
N1 N 0.3681(3) 0.30893(19) 0.22816(19) 0.0581(10) Uani 1 1 d . . . . .
N2 N 0.4430(4) 0.2889(2) 0.12315(19) 0.0629(10) Uani 1 1 d . . . . .
N3 N 0.4049(4) 0.4288(2) 0.3423(2) 0.0626(10) Uani 1 1 d . . . . .
N4 N 0.4863(5) 0.5291(3) 0.3663(3) 0.0965(16) Uani 1 1 d . . . . .
O1 O 0.5545(3) 0.30466(14) 0.38205(16) 0.0528(7) Uani 1 1 d . . . . .
O2 O 0.3616(2) 0.21799(14) 0.36184(16) 0.0563(8) Uani 1 1 d . . . . .
O3 O 0.1663(2) 0.33802(15) 0.31645(14) 0.0534(7) Uani 1 1 d . . . . .
O4 O 0.3019(3) 0.33399(15) 0.45476(15) 0.0577(8) Uani 1 1 d . . . . .
Zn1 Zn 0.36095(4) 0.32450(3) 0.34557(3) 0.05029(19) Uani 1 1 d . . . . .


_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
C1 O1 1.278(5) . ?
C1 C6 1.411(5) . ?
C1 C2 1.472(5) . ?
C2 O2 1.269(4) . ?
C2 C3 1.443(5) . ?
C3 C4 1.359(5) . ?
C3 C7 1.528(5) . ?
C4 C5 1.443(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.349(5) . ?
C5 C11 1.530(5) . ?
C6 H6 0.9500 . ?
C7 C10 1.519(6) . ?
C7 C9 1.523(6) . ?
C7 C8 1.543(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12B 1.492(13) . ?
C11 C13A 1.496(18) . ?
C11 C14B 1.512(11) . ?
C11 C14A 1.521(17) . ?
C11 C13B 1.562(12) . ?
C11 C12A 1.58(2) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C15 O3 1.271(4) . ?
C15 C20 1.427(5) . ?
C15 C16 1.472(5) . ?
C16 O4 1.273(4) . ?
C16 C17 1.421(5) . ?
C17 C18 1.351(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.428(5) . ?
C18 C21 1.529(5) . ?
C19 C20 1.374(5) . ?
C19 H19 0.9500 . ?
C20 C25 1.525(5) . ?
C21 C23 1.519(7) . ?
C21 C24 1.523(6) . ?
C21 C22 1.528(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.531(5) . ?
C25 C26 1.537(6) . ?
C25 C27 1.545(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N1 1.298(5) . ?
C29 N2 1.332(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.331(7) . ?
C30 N2 1.348(6) . ?
C30 H30 0.9500 . ?
C31 N1 1.359(6) . ?
C31 H31 0.9500 . ?
C32 N2 1.457(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N3 1.273(7) . ?
C33 N4 1.416(7) . ?
C33 H33 0.9500 . ?
C34 N4 1.292(8) . ?
C34 C35 1.325(8) . ?
C34 H34 0.9500 . ?
C35 N3 1.357(6) . ?
C35 H35 0.9500 . ?
C36 N4 1.390(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 Zn1 2.136(3) . ?
N3 Zn1 2.115(4) . ?
O1 Zn1 2.098(3) . ?
O2 Zn1 2.123(3) . ?
O3 Zn1 2.073(3) . ?
O4 Zn1 2.154(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 122.7(4) . . ?
O1 C1 C2 117.9(3) . . ?
C6 C1 C2 119.4(4) . . ?
O2 C2 C3 123.8(4) . . ?
O2 C2 C1 117.4(4) . . ?
C3 C2 C1 118.7(4) . . ?
C4 C3 C2 117.3(4) . . ?
C4 C3 C7 123.7(4) . . ?
C2 C3 C7 119.0(3) . . ?
C3 C4 C5 124.6(4) . . ?
C3 C4 H4 117.7 . . ?
C5 C4 H4 117.7 . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 C11 122.7(4) . . ?
C4 C5 C11 118.9(4) . . ?
C5 C6 C1 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C10 C7 C9 108.2(4) . . ?
C10 C7 C3 112.2(4) . . ?
C9 C7 C3 109.4(4) . . ?
C10 C7 C8 107.8(4) . . ?
C9 C7 C8 109.5(4) . . ?
C3 C7 C8 109.7(4) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12B C11 C14B 111.0(6) . . ?
C13A C11 C14A 111.0(9) . . ?
C12B C11 C5 112.4(5) . . ?
C13A C11 C5 113.2(7) . . ?
C14B C11 C5 112.3(5) . . ?
C14A C11 C5 108.1(6) . . ?
C12B C11 C13B 108.3(6) . . ?
C14B C11 C13B 106.6(6) . . ?
C5 C11 C13B 105.8(5) . . ?
C13A C11 C12A 104.8(9) . . ?
C14A C11 C12A 108.0(9) . . ?
C5 C11 C12A 111.6(7) . . ?
C11 C12A H12A 109.5 . . ?
C11 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11 C14A H14A 109.5 . . ?
C11 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C11 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C11 C13A H13A 109.5 . . ?
C11 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11 C12B H12D 109.5 . . ?
C11 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11 C14B H14D 109.5 . . ?
C11 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C11 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C11 C13B H13D 109.5 . . ?
C11 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
O3 C15 C20 123.6(3) . . ?
O3 C15 C16 117.2(3) . . ?
C20 C15 C16 119.2(3) . . ?
O4 C16 C17 122.9(4) . . ?
O4 C16 C15 118.4(3) . . ?
C17 C16 C15 118.7(4) . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 118.7(3) . . ?
C17 C18 C21 123.3(4) . . ?
C19 C18 C21 118.0(4) . . ?
C20 C19 C18 124.3(4) . . ?
C20 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
C19 C20 C15 117.5(3) . . ?
C19 C20 C25 122.4(3) . . ?
C15 C20 C25 120.1(3) . . ?
C23 C21 C24 109.2(5) . . ?
C23 C21 C22 107.6(4) . . ?
C24 C21 C22 108.9(5) . . ?
C23 C21 C18 109.8(4) . . ?
C24 C21 C18 110.0(4) . . ?
C22 C21 C18 111.3(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C28 111.7(3) . . ?
C20 C25 C26 109.7(3) . . ?
C28 C25 C26 108.3(4) . . ?
C20 C25 C27 109.9(3) . . ?
C28 C25 C27 107.5(3) . . ?
C26 C25 C27 109.7(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 N2 112.9(4) . . ?
N1 C29 H29 123.6 . . ?
N2 C29 H29 123.6 . . ?
C31 C30 N2 106.8(4) . . ?
C31 C30 H30 126.6 . . ?
N2 C30 H30 126.6 . . ?
C30 C31 N1 110.3(5) . . ?
C30 C31 H31 124.8 . . ?
N1 C31 H31 124.8 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 N4 107.9(6) . . ?
N3 C33 H33 126.0 . . ?
N4 C33 H33 126.0 . . ?
N4 C34 C35 107.8(6) . . ?
N4 C34 H34 126.1 . . ?
C35 C34 H34 126.1 . . ?
C34 C35 N3 109.6(6) . . ?
C34 C35 H35 125.2 . . ?
N3 C35 H35 125.2 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 N1 C31 104.2(4) . . ?
C29 N1 Zn1 126.9(3) . . ?
C31 N1 Zn1 128.8(3) . . ?
C29 N2 C30 105.9(4) . . ?
C29 N2 C32 127.0(4) . . ?
C30 N2 C32 127.1(4) . . ?
C33 N3 C35 107.4(5) . . ?
C33 N3 Zn1 126.2(4) . . ?
C35 N3 Zn1 126.4(4) . . ?
C34 N4 C36 129.6(8) . . ?
C34 N4 C33 107.3(5) . . ?
C36 N4 C33 123.1(8) . . ?
C1 O1 Zn1 113.0(2) . . ?
C2 O2 Zn1 112.8(3) . . ?
C15 O3 Zn1 114.7(2) . . ?
C16 O4 Zn1 111.4(2) . . ?
O3 Zn1 O1 175.01(11) . . ?
O3 Zn1 N3 94.85(14) . . ?
O1 Zn1 N3 88.84(14) . . ?
O3 Zn1 O2 98.23(11) . . ?
O1 Zn1 O2 77.93(10) . . ?
N3 Zn1 O2 166.56(14) . . ?
O3 Zn1 N1 87.86(12) . . ?
O1 Zn1 N1 95.25(12) . . ?
N3 Zn1 N1 94.02(15) . . ?
O2 Zn1 N1 89.57(13) . . ?
O3 Zn1 O4 77.95(10) . . ?
O1 Zn1 O4 98.58(11) . . ?
N3 Zn1 O4 92.20(13) . . ?
O2 Zn1 O4 87.53(11) . . ?
N1 Zn1 O4 164.94(13) . . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.059

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1405645'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H56 N2 O4 Zn'
_chemical_formula_weight         778.30

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.404(3)
_cell_length_b                   32.256(8)
_cell_length_c                   13.672(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.664(4)
_cell_angle_gamma                90
_cell_volume                     4263.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.620
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5648
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71041   10.404   32.249   13.671   90.024  111.604   89.945
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46660
_diffrn_reflns_av_unetI/netI     0.4293
_diffrn_reflns_av_R_equivalents  0.2806
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.723
_diffrn_reflns_theta_max         28.857
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             9902
_reflns_number_gt                2973
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9902
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2885
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.2965
_refine_ls_wR_factor_gt          0.1753
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_restrained_S_all      0.818
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.30227(9) 0.33961(2) 0.87945(7) 0.0438(3) Uani 1 1 d . . . A 1
O1 O 0.4906(5) 0.34236(15) 0.8604(4) 0.0528(13) Uani 1 1 d . . . A 1
O2 O 0.2571(5) 0.38350(14) 0.7578(4) 0.0496(12) Uani 1 1 d . . . A 1
O3 O 0.1167(5) 0.34700(15) 0.9025(4) 0.0508(12) Uani 1 1 d . . . A 1
O4 O 0.3652(4) 0.37923(14) 1.0086(4) 0.0495(12) Uani 1 1 d . . . A 1
N1 N 0.3644(6) 0.2830(2) 0.9711(5) 0.0554(16) Uani 1 1 d . . . A 1
N2 N 0.2210(6) 0.29020(18) 0.7650(5) 0.0520(15) Uani 1 1 d . . . A 1
C1 C 0.4890(7) 0.3665(2) 0.7872(5) 0.0385(15) Uani 1 1 d . . . A 1
C2 C 0.3610(7) 0.38905(19) 0.7302(5) 0.0411(16) Uani 1 1 d . . . A 1
C3 C 0.3585(7) 0.4162(2) 0.6455(5) 0.0428(16) Uani 1 1 d . . . A 1
C4 C 0.4744(7) 0.4194(2) 0.6225(5) 0.0442(17) Uani 1 1 d . . . A 1
H4 H 0.4726 0.4379 0.5679 0.053 Uiso 1 1 calc R U . A 1
C5 C 0.5991(7) 0.3967(2) 0.6755(5) 0.0454(17) Uani 1 1 d . . . A 1
C6 C 0.6047(7) 0.3712(2) 0.7564(5) 0.0425(16) Uani 1 1 d . . . A 1
H6 H 0.6873 0.3563 0.7928 0.051 Uiso 1 1 calc R U . A 1
C7 C 0.2253(7) 0.4408(2) 0.5852(6) 0.0547(19) Uani 1 1 d . . . A 1
C8 C 0.1872(9) 0.4686(3) 0.6596(7) 0.073(3) Uani 1 1 d . . . A 1
H8A H 0.1730 0.4516 0.7142 0.110 Uiso 1 1 calc R U . A 1
H8B H 0.1019 0.4836 0.6203 0.110 Uiso 1 1 calc R U . A 1
H8C H 0.2621 0.4884 0.6924 0.110 Uiso 1 1 calc R U . A 1
C9 C 0.1040(8) 0.4102(3) 0.5321(7) 0.073(2) Uani 1 1 d . . . A 1
H9A H 0.1297 0.3910 0.4868 0.109 Uiso 1 1 calc R U . A 1
H9B H 0.0214 0.4258 0.4897 0.109 Uiso 1 1 calc R U . A 1
H9C H 0.0846 0.3945 0.5865 0.109 Uiso 1 1 calc R U . A 1
C10 C 0.2405(9) 0.4671(3) 0.4982(7) 0.084(3) Uani 1 1 d . . . A 1
H10A H 0.3201 0.4856 0.5279 0.126 Uiso 1 1 calc R U . A 1
H10B H 0.1564 0.4836 0.4650 0.126 Uiso 1 1 calc R U . A 1
H10C H 0.2548 0.4490 0.4455 0.126 Uiso 1 1 calc R U . A 1
C11 C 0.7252(7) 0.4014(2) 0.6420(6) 0.0512(19) Uani 1 1 d . . . A 1
C15 C 0.1269(7) 0.3742(2) 0.9737(6) 0.0466(17) Uani 1 1 d . . . A 1
C16 C 0.2651(7) 0.3918(2) 1.0324(5) 0.0418(16) Uani 1 1 d . . . A 1
C17 C 0.2785(7) 0.4221(2) 1.1133(5) 0.0431(17) Uani 1 1 d . . . A 1
C18 C 0.1625(7) 0.4321(2) 1.1315(6) 0.0521(19) Uani 1 1 d . . . A 1
H18 H 0.1715 0.4516 1.1856 0.063 Uiso 1 1 calc R U . A 1
C19 C 0.0291(7) 0.4157(2) 1.0762(6) 0.0525(19) Uani 1 1 d . . . A 1
C20 C 0.0136(7) 0.3866(2) 0.9992(5) 0.0460(17) Uani 1 1 d . . . A 1
H20 H -0.0749 0.3748 0.9627 0.055 Uiso 1 1 calc R U . A 1
C21 C 0.4225(8) 0.4415(3) 1.1736(6) 0.061(2) Uani 1 1 d . . . A 1
C22 C 0.4683(9) 0.4655(3) 1.0951(7) 0.074(2) Uani 1 1 d . . . A 1
H22A H 0.4024 0.4879 1.0636 0.111 Uiso 1 1 calc R U . A 1
H22B H 0.4713 0.4467 1.0398 0.111 Uiso 1 1 calc R U . A 1
H22C H 0.5605 0.4773 1.1320 0.111 Uiso 1 1 calc R U . A 1
C23 C 0.5262(8) 0.4074(3) 1.2262(6) 0.071(2) Uani 1 1 d . . . A 1
H23A H 0.5376 0.3894 1.1723 0.106 Uiso 1 1 calc R U . A 1
H23B H 0.4923 0.3910 1.2721 0.106 Uiso 1 1 calc R U . A 1
H23C H 0.6154 0.4199 1.2683 0.106 Uiso 1 1 calc R U . A 1
C24 C 0.4155(9) 0.4716(3) 1.2585(8) 0.102(4) Uani 1 1 d . . . A 1
H24A H 0.5078 0.4828 1.2973 0.152 Uiso 1 1 calc R U . A 1
H24B H 0.3824 0.4568 1.3073 0.152 Uiso 1 1 calc R U . A 1
H24C H 0.3518 0.4943 1.2252 0.152 Uiso 1 1 calc R U . A 1
C25 C -0.0928(8) 0.4306(3) 1.1030(7) 0.068(2) Uani 1 1 d . . . A 1
C29 C 0.4341(9) 0.2794(3) 1.0726(7) 0.078(3) Uani 1 1 d . . . A 1
H29 H 0.4611 0.3041 1.1128 0.094 Uiso 1 1 calc R U . A 1
C30 C 0.4721(12) 0.2408(5) 1.1264(9) 0.104(4) Uani 1 1 d . . . A 1
H30 H 0.5221 0.2394 1.2001 0.124 Uiso 1 1 calc R U . A 1
C31 C 0.4321(13) 0.2058(4) 1.0654(13) 0.113(5) Uani 1 1 d . . . A 1
H31 H 0.4560 0.1794 1.0982 0.135 Uiso 1 1 calc R U . A 1
C32 C 0.3567(10) 0.2075(3) 0.9557(10) 0.082(3) Uani 1 1 d . . . A 1
C33 C 0.3270(8) 0.2474(3) 0.9140(8) 0.062(2) Uani 1 1 d . . . A 1
C34 C 0.2512(8) 0.2515(2) 0.8033(7) 0.060(2) Uani 1 1 d . . . A 1
C35 C 0.2092(10) 0.2160(3) 0.7352(10) 0.080(3) Uani 1 1 d . . . A 1
C36 C 0.1392(12) 0.2233(4) 0.6288(10) 0.098(3) Uani 1 1 d . . . A 1
H36 H 0.1121 0.2005 0.5815 0.118 Uiso 1 1 calc R U . A 1
C37 C 0.1098(11) 0.2611(4) 0.5926(9) 0.095(3) Uani 1 1 d . . . A 1
H37 H 0.0601 0.2657 0.5197 0.114 Uiso 1 1 calc R U . A 1
C38 C 0.1519(9) 0.2943(3) 0.6615(7) 0.067(2) Uani 1 1 d . . . A 1
H38 H 0.1303 0.3215 0.6336 0.080 Uiso 1 1 calc R U . A 1
C39 C 0.3148(13) 0.1723(3) 0.8875(13) 0.101(4) Uani 1 1 d . . . A 1
H39 H 0.3365 0.1452 0.9162 0.121 Uiso 1 1 calc R U . A 1
C40 C 0.2448(14) 0.1769(4) 0.7830(14) 0.111(4) Uani 1 1 d . . . A 1
H40 H 0.2187 0.1528 0.7402 0.133 Uiso 1 1 calc R U . A 1
C41 C 0.2759(19) 0.7337(8) 0.0254(15) 0.241(13) Uani 1 1 d . . . B 1
H41A H 0.2823 0.7035 0.0330 0.362 Uiso 1 1 calc R U . B 1
H41B H 0.3676 0.7452 0.0372 0.362 Uiso 1 1 calc R U . B 1
H41C H 0.2124 0.7408 -0.0458 0.362 Uiso 1 1 calc R U . B 1
C42 C 0.2310(14) 0.7487(8) 0.0920(11) 0.156(8) Uani 1 1 d . . . B 1
C43 C 0.1568(12) 0.7303(4) 0.1415(10) 0.096(3) Uani 1 1 d . . . B 1
H43 H 0.1346 0.7017 0.1311 0.115 Uiso 1 1 calc R U . B 1
C44 C 0.1145(14) 0.7530(6) 0.2062(14) 0.130(5) Uani 1 1 d . . . B 1
H44 H 0.0578 0.7398 0.2377 0.156 Uiso 1 1 calc R U . B 1
C45 C 0.146(3) 0.7925(9) 0.229(2) 0.235(11) Uani 1 1 d . . . B 1
H45 H 0.1185 0.8074 0.2783 0.283 Uiso 1 1 calc R U . B 1
C46 C 0.216(3) 0.8088(10) 0.180(3) 0.262(19) Uani 1 1 d . . . B 1
H46 H 0.2321 0.8376 0.1939 0.315 Uiso 1 1 calc R U . B 1
C47 C 0.269(3) 0.7947(10) 0.115(2) 0.202(13) Uani 1 1 d . . . B 1
H47 H 0.3241 0.8103 0.0861 0.243 Uiso 1 1 calc R U . B 1
C26 C -0.0592(11) 0.4233(4) 1.2206(8) 0.110(4) Uani 1 1 d . . . . .
H26A H -0.0412 0.3938 1.2365 0.166 Uiso 1 1 calc R U . A 1
H26B H -0.1377 0.4321 1.2389 0.166 Uiso 1 1 calc R U . A 1
H26C H 0.0229 0.4394 1.2617 0.166 Uiso 1 1 calc R U . A 1
C27 C -0.2261(9) 0.4100(5) 1.0397(10) 0.136(6) Uani 1 1 d . . . . .
H27A H -0.2183 0.3801 1.0535 0.204 Uiso 1 1 calc R U . A 1
H27B H -0.2471 0.4150 0.9647 0.204 Uiso 1 1 calc R U . A 1
H27C H -0.3006 0.4214 1.0594 0.204 Uiso 1 1 calc R U . A 1
C28 C -0.1077(11) 0.4776(3) 1.0872(10) 0.111(4) Uani 1 1 d . . . . .
H28A H -0.1852 0.4874 1.1054 0.166 Uiso 1 1 calc R U . A 1
H28B H -0.1250 0.4843 1.0135 0.166 Uiso 1 1 calc R U . A 1
H28C H -0.0223 0.4912 1.1327 0.166 Uiso 1 1 calc R U . A 1
C12 C 0.6777(10) 0.4057(4) 0.5224(7) 0.099(4) Uani 1 1 d . . . . .
H12A H 0.6274 0.4319 0.5003 0.149 Uiso 1 1 calc R U . A 1
H12B H 0.6167 0.3825 0.4886 0.149 Uiso 1 1 calc R U . A 1
H12C H 0.7584 0.4055 0.5018 0.149 Uiso 1 1 calc R U . A 1
C13 C 0.8199(9) 0.3645(3) 0.6741(9) 0.101(4) Uani 1 1 d . . . . .
H13A H 0.8938 0.3674 0.6462 0.152 Uiso 1 1 calc R U . A 1
H13B H 0.7671 0.3392 0.6459 0.152 Uiso 1 1 calc R U . A 1
H13C H 0.8605 0.3628 0.7510 0.152 Uiso 1 1 calc R U . A 1
C14 C 0.8039(11) 0.4393(3) 0.6932(9) 0.107(4) Uani 1 1 d . . . . .
H14A H 0.8423 0.4355 0.7697 0.160 Uiso 1 1 calc R U . A 1
H14B H 0.7417 0.4633 0.6757 0.160 Uiso 1 1 calc R U . A 1
H14C H 0.8794 0.4441 0.6679 0.160 Uiso 1 1 calc R U . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.071(5) . ?
Zn1 O4 2.079(5) . ?
Zn1 O3 2.082(5) . ?
Zn1 O2 2.101(5) . ?
Zn1 N2 2.174(6) . ?
Zn1 N1 2.174(6) . ?
O1 C1 1.265(7) . ?
O2 C2 1.282(8) . ?
O3 C15 1.285(8) . ?
O4 C16 1.267(7) . ?
N1 C29 1.312(10) . ?
N1 C33 1.361(10) . ?
N2 C38 1.335(10) . ?
N2 C34 1.344(9) . ?
C1 C6 1.422(9) . ?
C1 C2 1.464(9) . ?
C2 C3 1.444(9) . ?
C3 C4 1.357(9) . ?
C3 C7 1.545(10) . ?
C4 C5 1.433(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.362(9) . ?
C5 C11 1.549(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.512(11) . ?
C7 C10 1.515(10) . ?
C7 C9 1.556(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.494(12) . ?
C11 C13 1.504(11) . ?
C11 C12 1.529(11) . ?
C15 C20 1.406(9) . ?
C15 C16 1.477(10) . ?
C16 C17 1.444(9) . ?
C17 C18 1.357(9) . ?
C17 C21 1.550(10) . ?
C18 C19 1.415(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(10) . ?
C19 C25 1.524(10) . ?
C20 H20 0.9500 . ?
C21 C23 1.522(11) . ?
C21 C22 1.534(11) . ?
C21 C24 1.536(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.493(12) . ?
C25 C26 1.533(12) . ?
C25 C28 1.531(13) . ?
C29 C30 1.425(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.414(16) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(12) . ?
C32 C39 1.431(15) . ?
C33 C34 1.431(13) . ?
C34 C35 1.438(12) . ?
C35 C36 1.385(14) . ?
C35 C40 1.406(16) . ?
C36 C37 1.309(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(12) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.351(16) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.26(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.339(19) . ?
C42 C47 1.54(3) . ?
C43 C44 1.342(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.32(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.27(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.29(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 93.70(18) . . ?
O1 Zn1 O3 170.86(18) . . ?
O4 Zn1 O3 79.62(18) . . ?
O1 Zn1 O2 79.48(18) . . ?
O4 Zn1 O2 99.58(19) . . ?
O3 Zn1 O2 95.39(18) . . ?
O1 Zn1 N2 94.3(2) . . ?
O4 Zn1 N2 168.1(2) . . ?
O3 Zn1 N2 93.3(2) . . ?
O2 Zn1 N2 90.6(2) . . ?
O1 Zn1 N1 90.8(2) . . ?
O4 Zn1 N1 95.4(2) . . ?
O3 Zn1 N1 95.9(2) . . ?
O2 Zn1 N1 162.6(2) . . ?
N2 Zn1 N1 75.7(3) . . ?
C1 O1 Zn1 112.9(4) . . ?
C2 O2 Zn1 111.2(4) . . ?
C15 O3 Zn1 111.8(4) . . ?
C16 O4 Zn1 112.6(4) . . ?
C29 N1 C33 117.6(8) . . ?
C29 N1 Zn1 127.9(7) . . ?
C33 N1 Zn1 114.6(5) . . ?
C38 N2 C34 117.5(7) . . ?
C38 N2 Zn1 127.2(5) . . ?
C34 N2 Zn1 115.2(5) . . ?
O1 C1 C6 122.4(6) . . ?
O1 C1 C2 118.1(6) . . ?
C6 C1 C2 119.5(6) . . ?
O2 C2 C3 123.6(6) . . ?
O2 C2 C1 118.3(6) . . ?
C3 C2 C1 118.1(6) . . ?
C4 C3 C2 118.5(6) . . ?
C4 C3 C7 122.4(6) . . ?
C2 C3 C7 119.1(6) . . ?
C3 C4 C5 124.0(6) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
C6 C5 C4 118.6(6) . . ?
C6 C5 C11 120.8(6) . . ?
C4 C5 C11 120.5(6) . . ?
C5 C6 C1 121.1(6) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C10 109.0(7) . . ?
C8 C7 C3 110.6(7) . . ?
C10 C7 C3 111.9(6) . . ?
C8 C7 C9 108.7(7) . . ?
C10 C7 C9 106.9(7) . . ?
C3 C7 C9 109.6(6) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C13 109.0(9) . . ?
C14 C11 C12 109.4(8) . . ?
C13 C11 C12 107.6(8) . . ?
C14 C11 C5 108.6(6) . . ?
C13 C11 C5 111.7(6) . . ?
C12 C11 C5 110.5(6) . . ?
O3 C15 C20 122.7(7) . . ?
O3 C15 C16 117.8(6) . . ?
C20 C15 C16 119.5(7) . . ?
O4 C16 C17 123.9(6) . . ?
O4 C16 C15 117.6(6) . . ?
C17 C16 C15 118.4(6) . . ?
C18 C17 C16 117.3(6) . . ?
C18 C17 C21 123.9(6) . . ?
C16 C17 C21 118.7(6) . . ?
C17 C18 C19 125.2(7) . . ?
C17 C18 H18 117.4 . . ?
C19 C18 H18 117.4 . . ?
C20 C19 C18 118.6(6) . . ?
C20 C19 C25 121.9(7) . . ?
C18 C19 C25 119.5(7) . . ?
C19 C20 C15 120.9(7) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C23 C21 C22 110.3(7) . . ?
C23 C21 C24 108.8(7) . . ?
C22 C21 C24 108.8(7) . . ?
C23 C21 C17 109.8(7) . . ?
C22 C21 C17 108.7(6) . . ?
C24 C21 C17 110.5(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C19 113.4(7) . . ?
C27 C25 C26 110.1(9) . . ?
C19 C25 C26 108.4(7) . . ?
C27 C25 C28 109.6(9) . . ?
C19 C25 C28 109.2(7) . . ?
C26 C25 C28 105.8(9) . . ?
N1 C29 C30 124.2(11) . . ?
N1 C29 H29 117.9 . . ?
C30 C29 H29 117.9 . . ?
C31 C30 C29 116.2(11) . . ?
C31 C30 H30 121.9 . . ?
C29 C30 H30 121.9 . . ?
C30 C31 C32 122.4(10) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C33 C32 C31 114.9(11) . . ?
C33 C32 C39 119.8(11) . . ?
C31 C32 C39 125.2(11) . . ?
N1 C33 C32 124.7(9) . . ?
N1 C33 C34 117.3(7) . . ?
C32 C33 C34 118.0(9) . . ?
N2 C34 C33 117.1(8) . . ?
N2 C34 C35 121.0(9) . . ?
C33 C34 C35 121.9(9) . . ?
C36 C35 C40 125.8(12) . . ?
C36 C35 C34 117.5(9) . . ?
C40 C35 C34 116.7(12) . . ?
C37 C36 C35 120.8(11) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.5(11) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
N2 C38 C37 123.7(9) . . ?
N2 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
C40 C39 C32 121.2(11) . . ?
C40 C39 H39 119.4 . . ?
C32 C39 H39 119.4 . . ?
C39 C40 C35 122.4(12) . . ?
C39 C40 H40 118.8 . . ?
C35 C40 H40 118.8 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 C43 129(3) . . ?
C41 C42 C47 112(2) . . ?
C43 C42 C47 118.5(17) . . ?
C44 C43 C42 118.8(17) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C45 C44 C43 125(2) . . ?
C45 C44 H44 117.6 . . ?
C43 C44 H44 117.6 . . ?
C46 C45 C44 114(3) . . ?
C46 C45 H45 122.9 . . ?
C44 C45 H45 122.9 . . ?
C45 C46 C47 134(4) . . ?
C45 C46 H46 113.1 . . ?
C47 C46 H46 113.1 . . ?
C46 C47 C42 110(2) . . ?
C46 C47 H47 125.2 . . ?
C42 C47 H47 125.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1_a O1_a C1_a C6_a -176.1(5) . . . . ?
Zn1 O1 C1 C2 1.4(7) . . . . ?
Zn1 O2 C2 C3 177.4(5) . . . . ?
Zn1 O2 C2 C1 -2.3(7) . . . . ?
O1 C1 C2 O2 0.7(9) . . . . ?
C6 C1 C2 O2 178.3(6) . . . . ?
O1 C1 C2 C3 -179.1(6) . . . . ?
C6 C1 C2 C3 -1.5(9) . . . . ?
O2 C2 C3 C4 -179.5(6) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
O2 C2 C3 C7 1.2(10) . . . . ?
C1 C2 C3 C7 -179.0(6) . . . . ?
C2 C3 C4 C5 1.6(10) . . . . ?
C7 C3 C4 C5 -179.1(7) . . . . ?
C3 C4 C5 C6 -2.3(10) . . . . ?
C3 C4 C5 C11 178.3(7) . . . . ?
C4 C5 C6 C1 0.9(10) . . . . ?
C11 C5 C6 C1 -179.6(6) . . . . ?
O1 C1 C6 C5 178.4(6) . . . . ?
C2 C1 C6 C5 0.9(10) . . . . ?
C4 C3 C7 C8 -120.1(8) . . . . ?
C2 C3 C7 C8 59.1(9) . . . . ?
C4 C3 C7 C10 1.6(11) . . . . ?
C2 C3 C7 C10 -179.1(6) . . . . ?
C4 C3 C7 C9 120.0(8) . . . . ?
C2 C3 C7 C9 -60.7(9) . . . . ?
C6 C5 C11 C14 -96.9(9) . . . . ?
C4 C5 C11 C14 82.5(9) . . . . ?
C6 C5 C11 C13 23.3(10) . . . . ?
C4 C5 C11 C13 -157.3(8) . . . . ?
C6 C5 C11 C12 143.1(8) . . . . ?
C4 C5 C11 C12 -37.5(9) . . . . ?
Zn1 O3 C15 C20 175.9(5) . . . . ?
Zn1 O3 C15 C16 -5.8(7) . . . . ?
Zn1 O4 C16 C17 -174.8(5) . . . . ?
Zn1 O4 C16 C15 5.3(7) . . . . ?
O3 C15 C16 O4 0.4(9) . . . . ?
C20 C15 C16 O4 178.7(6) . . . . ?
O3 C15 C16 C17 -179.5(6) . . . . ?
C20 C15 C16 C17 -1.2(10) . . . . ?
O4 C16 C17 C18 -178.9(7) . . . . ?
C15 C16 C17 C18 1.1(10) . . . . ?
O4 C16 C17 C21 1.4(11) . . . . ?
C15 C16 C17 C21 -178.7(6) . . . . ?
C16 C17 C18 C19 -1.2(12) . . . . ?
C21 C17 C18 C19 178.5(7) . . . . ?
C17 C18 C19 C20 1.5(12) . . . . ?
C17 C18 C19 C25 -178.3(7) . . . . ?
C18 C19 C20 C15 -1.6(11) . . . . ?
C25 C19 C20 C15 178.2(7) . . . . ?
O3 C15 C20 C19 179.7(7) . . . . ?
C16 C15 C20 C19 1.5(10) . . . . ?
C18 C17 C21 C23 122.4(8) . . . . ?
C16 C17 C21 C23 -57.9(9) . . . . ?
C18 C17 C21 C22 -116.9(8) . . . . ?
C16 C17 C21 C22 62.8(9) . . . . ?
C18 C17 C21 C24 2.4(11) . . . . ?
C16 C17 C21 C24 -177.8(7) . . . . ?
C20 C19 C25 C27 1.3(13) . . . . ?
C18 C19 C25 C27 -178.9(9) . . . . ?
C20 C19 C25 C26 123.9(9) . . . . ?
C18 C19 C25 C26 -56.3(10) . . . . ?
C20 C19 C25 C28 -121.3(9) . . . . ?
C18 C19 C25 C28 58.5(10) . . . . ?
C33 N1 C29 C30 -0.5(12) . . . . ?
Zn1 N1 C29 C30 -179.2(7) . . . . ?
N1 C29 C30 C31 0.5(15) . . . . ?
C29 C30 C31 C32 -0.5(16) . . . . ?
C30 C31 C32 C33 0.5(15) . . . . ?
C30 C31 C32 C39 178.5(10) . . . . ?
C29 N1 C33 C32 0.5(11) . . . . ?
Zn1 N1 C33 C32 179.4(6) . . . . ?
C29 N1 C33 C34 -179.8(7) . . . . ?
Zn1 N1 C33 C34 -0.9(8) . . . . ?
C31 C32 C33 N1 -0.5(12) . . . . ?
C39 C32 C33 N1 -178.6(8) . . . . ?
C31 C32 C33 C34 179.8(8) . . . . ?
C39 C32 C33 C34 1.7(12) . . . . ?
C38 N2 C34 C33 179.2(7) . . . . ?
Zn1 N2 C34 C33 2.5(8) . . . . ?
C38 N2 C34 C35 -0.5(10) . . . . ?
Zn1 N2 C34 C35 -177.2(5) . . . . ?
N1 C33 C34 N2 -1.1(10) . . . . ?
C32 C33 C34 N2 178.7(6) . . . . ?
N1 C33 C34 C35 178.6(6) . . . . ?
C32 C33 C34 C35 -1.7(11) . . . . ?
N2 C34 C35 C36 1.2(12) . . . . ?
C33 C34 C35 C36 -178.5(8) . . . . ?
N2 C34 C35 C40 -179.6(8) . . . . ?
C33 C34 C35 C40 0.8(12) . . . . ?
C40 C35 C36 C37 179.2(10) . . . . ?
C34 C35 C36 C37 -1.6(15) . . . . ?
C35 C36 C37 C38 1.3(17) . . . . ?
C34 N2 C38 C37 0.2(12) . . . . ?
Zn1 N2 C38 C37 176.4(7) . . . . ?
C36 C37 C38 N2 -0.6(16) . . . . ?
C33 C32 C39 C40 -0.9(16) . . . . ?
C31 C32 C39 C40 -178.9(11) . . . . ?
C32 C39 C40 C35 0.0(19) . . . . ?
C36 C35 C40 C39 179.2(11) . . . . ?
C34 C35 C40 C39 0.1(16) . . . . ?
C41 C42 C43 C44 -176.9(15) . . . . ?
C47 C42 C43 C44 3(2) . . . . ?
C42 C43 C44 C45 -3(2) . . . . ?
C43 C44 C45 C46 4(4) . . . . ?
C44 C45 C46 C47 -4(6) . . . . ?
C45 C46 C47 C42 3(6) . . . . ?
C41 C42 C47 C46 177(2) . . . . ?
C43 C42 C47 C46 -2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C38 H38 O2 0.95 2.64 3.185(10) 116.9 .
C38 H38 O2 0.95 2.64 3.185(10) 116.9 .

_refine_diff_density_max         0.253
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.056

_shelxl_version_number           2014-3

_vrf_RINTA01_7                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: This was a small, poorly diffracting crystal
(maximum dimension is 0.1 mm, leading to a large
amount of low intensity data)
;
_vrf_PLAT020_7                   
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.281 Report
RESPONSE: This was a small, poorly diffracting crystal
(maximum dimension is 0.1 mm, leading to a large
amount of low intensity data)
;
_vrf_PLAT029_7                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.939 Note  
RESPONSE: This was a small, poorly diffracting crystal
(maximum dimension is 0.1 mm, leading to a large
amount of low intensity data)
;
_vrf_PLAT331_7                   
;
PROBLEM: Small Average Phenyl   C-C Dist. C42    -C47           1.35 Ang.  
RESPONSE: These distances correspond to an included toluene 
molecule exhibiting high thermal motion.
;
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1405647'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            10
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H36 N O2 Zn0.50'
_chemical_formula_weight         487.29

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   7.6947(9)
_cell_length_b                   13.1945(15)
_cell_length_c                   27.271(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.507(2)
_cell_angle_gamma                90
_cell_volume                     2756.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.493
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31961
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.500
_diffrn_reflns_theta_max         28.828
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6683
_reflns_number_gt                3753
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0062(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6683
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.0000 0.5000 0.5000 0.02031(15) Uani 1 2 d S . P . .
O1 O 0.1487(2) 0.41258(14) 0.55258(7) 0.0232(5) Uani 1 1 d . . . . .
O2 O -0.1054(2) 0.54897(14) 0.56296(7) 0.0216(5) Uani 1 1 d . . . . .
N1 N 0.1988(3) 0.61717(17) 0.51031(9) 0.0217(6) Uani 1 1 d . . . . .
C1 C 0.1124(4) 0.4362(2) 0.59625(11) 0.0219(7) Uani 1 1 d . . . . .
C2 C -0.0286(3) 0.5087(2) 0.60198(10) 0.0196(6) Uani 1 1 d . . . . .
C3 C -0.0781(4) 0.5307(2) 0.65051(11) 0.0214(7) Uani 1 1 d . . . . .
C4 C 0.0178(4) 0.4842(2) 0.68974(11) 0.0247(7) Uani 1 1 d . . . . .
H4 H -0.0133 0.4981 0.7219 0.030 Uiso 1 1 calc R U . . .
C5 C 0.1609(4) 0.4165(2) 0.68504(12) 0.0262(7) Uani 1 1 d . . . . .
C6 C 0.2055(4) 0.3938(2) 0.63901(11) 0.0252(7) Uani 1 1 d . . . . .
H6 H 0.3001 0.3490 0.6355 0.030 Uiso 1 1 calc R U . . .
C7 C -0.2299(4) 0.6024(2) 0.65746(11) 0.0251(7) Uani 1 1 d . . . . .
C8 C -0.1861(4) 0.7092(2) 0.63864(12) 0.0350(8) Uani 1 1 d . . . . .
H8A H -0.0783 0.7337 0.6568 0.053 Uiso 1 1 calc R U . . .
H8B H -0.2820 0.7557 0.6437 0.053 Uiso 1 1 calc R U . . .
H8C H -0.1704 0.7057 0.6034 0.053 Uiso 1 1 calc R U . . .
C9 C -0.3993(4) 0.5644(3) 0.62912(12) 0.0333(8) Uani 1 1 d . . . . .
H9A H -0.3855 0.5632 0.5938 0.050 Uiso 1 1 calc R U . . .
H9B H -0.4956 0.6098 0.6353 0.050 Uiso 1 1 calc R U . . .
H9C H -0.4249 0.4958 0.6402 0.050 Uiso 1 1 calc R U . . .
C10 C -0.2634(4) 0.6115(2) 0.71168(12) 0.0345(8) Uani 1 1 d . . . . .
H10A H -0.2906 0.5444 0.7244 0.052 Uiso 1 1 calc R U . . .
H10B H -0.3620 0.6573 0.7147 0.052 Uiso 1 1 calc R U . . .
H10C H -0.1590 0.6385 0.7307 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2560(4) 0.3729(3) 0.73233(12) 0.0318(8) Uani 1 1 d . . . . .
C12 C 0.1293(5) 0.3015(3) 0.75584(13) 0.0403(9) Uani 1 1 d . . . . .
H12A H 0.1870 0.2733 0.7864 0.060 Uiso 1 1 calc R U . . .
H12B H 0.0948 0.2462 0.7329 0.060 Uiso 1 1 calc R U . . .
H12C H 0.0254 0.3395 0.7631 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3142(5) 0.4583(3) 0.76823(13) 0.0419(9) Uani 1 1 d . . . . .
H13A H 0.2118 0.4967 0.7764 0.063 Uiso 1 1 calc R U . . .
H13B H 0.3942 0.5036 0.7529 0.063 Uiso 1 1 calc R U . . .
H13C H 0.3737 0.4293 0.7984 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4174(5) 0.3118(3) 0.72197(13) 0.0543(11) Uani 1 1 d . . . . .
H14A H 0.4951 0.3544 0.7043 0.081 Uiso 1 1 calc R U . . .
H14B H 0.3815 0.2526 0.7018 0.081 Uiso 1 1 calc R U . . .
H14C H 0.4791 0.2893 0.7532 0.081 Uiso 1 1 calc R U . . .
C15 C 0.3537(4) 0.6016(2) 0.49254(11) 0.0223(7) Uani 1 1 d . . . . .
H15 H 0.3712 0.5392 0.4763 0.027 Uiso 1 1 calc R U . . .
C16 C 0.4880(4) 0.6705(2) 0.49645(11) 0.0237(7) Uani 1 1 d . . . . .
H16 H 0.5958 0.6547 0.4839 0.028 Uiso 1 1 calc R U . . .
C17 C 0.4650(4) 0.7637(2) 0.51893(11) 0.0215(6) Uani 1 1 d . . . . .
C18 C 0.3058(4) 0.7797(2) 0.53778(11) 0.0263(7) Uani 1 1 d . . . . .
H18 H 0.2844 0.8415 0.5540 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1781(4) 0.7054(2) 0.53292(11) 0.0266(7) Uani 1 1 d . . . . .
H19 H 0.0706 0.7178 0.5463 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5976(4) 0.8435(2) 0.52177(11) 0.0240(7) Uani 1 1 d . . . . .
H20 H 0.5756 0.9024 0.5402 0.029 Uiso 1 1 calc R U . . .
C21 C 0.7464(4) 0.8403(2) 0.50072(11) 0.0255(7) Uani 1 1 d . . . . .
H21 H 0.7710 0.7799 0.4838 0.031 Uiso 1 1 calc R U . . .
C22 C 0.8756(4) 0.9221(2) 0.50146(11) 0.0227(7) Uani 1 1 d . . . . .
C23 C 0.8812(4) 1.0020(2) 0.53488(11) 0.0272(7) Uani 1 1 d . . . . .
H23 H 0.8003 1.0038 0.5591 0.033 Uiso 1 1 calc R U . . .
C24 C 1.0024(4) 1.0784(2) 0.53327(12) 0.0281(7) Uani 1 1 d . . . . .
H24 H 1.0031 1.1325 0.5563 0.034 Uiso 1 1 calc R U . . .
C25T C 0.7237(5) 0.7640(3) 0.87218(14) 0.0504(10) Uani 1 1 d . . . . .
H25A H 0.6344 0.7754 0.8446 0.076 Uiso 1 1 calc R U . . .
H25B H 0.8134 0.8167 0.8722 0.076 Uiso 1 1 calc R U . . .
H25C H 0.6697 0.7664 0.9033 0.076 Uiso 1 1 calc R U . . .
C26T C 0.8062(4) 0.6617(2) 0.86672(12) 0.0316(8) Uani 1 1 d . . . . .
C27T C 0.7170(4) 0.5843(2) 0.84095(12) 0.0321(8) Uani 1 1 d . . . . .
H27T H 0.6020 0.5964 0.8262 0.039 Uiso 1 1 calc R U . . .
C28T C 0.7908(4) 0.4898(2) 0.83616(12) 0.0354(8) Uani 1 1 d . . . . .
H28T H 0.7266 0.4376 0.8186 0.043 Uiso 1 1 calc R U . . .
C29T C 0.9592(4) 0.4717(2) 0.85705(12) 0.0336(8) Uani 1 1 d . . . . .
H29T H 1.0111 0.4070 0.8539 0.040 Uiso 1 1 calc R U . . .
C30T C 1.0511(5) 0.5482(3) 0.88244(13) 0.0376(8) Uani 1 1 d . . . . .
H30T H 1.1671 0.5365 0.8966 0.045 Uiso 1 1 calc R U . . .
C31T C 0.9736(4) 0.6422(2) 0.88728(12) 0.0338(8) Uani 1 1 d . . . . .
H31T H 1.0373 0.6942 0.9051 0.041 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 2.0714(19) 3_566 ?
Zn1 O2 2.0715(19) . ?
Zn1 O1 2.093(2) 3_566 ?
Zn1 O1 2.093(2) . ?
Zn1 N1 2.174(2) 3_566 ?
Zn1 N1 2.174(2) . ?
O1 C1 1.288(3) . ?
O2 C2 1.282(3) . ?
N1 C19 1.334(4) . ?
N1 C15 1.345(3) . ?
C1 C6 1.423(4) . ?
C1 C2 1.466(4) . ?
C2 C3 1.441(4) . ?
C3 C4 1.383(4) . ?
C3 C7 1.529(4) . ?
C4 C5 1.434(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.366(4) . ?
C5 C11 1.532(4) . ?
C6 H6 0.9500 . ?
C7 C10 1.530(4) . ?
C7 C9 1.534(4) . ?
C7 C8 1.548(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.530(4) . ?
C11 C13 1.531(5) . ?
C11 C12 1.539(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.373(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(4) . ?
C17 C20 1.463(4) . ?
C18 C19 1.386(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.329(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.466(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(4) . ?
C22 C24 1.396(4) 3_776 ?
C23 C24 1.378(4) . ?
C23 H23 0.9500 . ?
C24 C22 1.396(4) 3_776 ?
C24 H24 0.9500 . ?
C25T C26T 1.505(4) . ?
C25T H25A 0.9800 . ?
C25T H25B 0.9800 . ?
C25T H25C 0.9800 . ?
C26T C31T 1.379(5) . ?
C26T C27T 1.384(4) . ?
C27T C28T 1.381(4) . ?
C27T H27T 0.9500 . ?
C28T C29T 1.385(5) . ?
C28T H28T 0.9500 . ?
C29T C30T 1.380(5) . ?
C29T H29T 0.9500 . ?
C30T C31T 1.388(4) . ?
C30T H30T 0.9500 . ?
C31T H31T 0.9500 . ?

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 O2 180.0 3_566 . ?
O2 Zn1 O1 80.56(8) 3_566 3_566 ?
O2 Zn1 O1 99.44(8) . 3_566 ?
O2 Zn1 O1 99.44(8) 3_566 . ?
O2 Zn1 O1 80.56(8) . . ?
O1 Zn1 O1 180.0 3_566 . ?
O2 Zn1 N1 89.87(8) 3_566 3_566 ?
O2 Zn1 N1 90.13(8) . 3_566 ?
O1 Zn1 N1 88.38(8) 3_566 3_566 ?
O1 Zn1 N1 91.62(8) . 3_566 ?
O2 Zn1 N1 90.13(8) 3_566 . ?
O2 Zn1 N1 89.87(8) . . ?
O1 Zn1 N1 91.62(8) 3_566 . ?
O1 Zn1 N1 88.38(8) . . ?
N1 Zn1 N1 180.0 3_566 . ?
C1 O1 Zn1 110.31(17) . . ?
C2 O2 Zn1 111.87(17) . . ?
C19 N1 C15 116.7(2) . . ?
C19 N1 Zn1 124.48(19) . . ?
C15 N1 Zn1 118.78(19) . . ?
O1 C1 C6 121.7(3) . . ?
O1 C1 C2 119.0(3) . . ?
C6 C1 C2 119.3(3) . . ?
O2 C2 C3 122.5(3) . . ?
O2 C2 C1 118.0(3) . . ?
C3 C2 C1 119.5(3) . . ?
C4 C3 C2 116.9(3) . . ?
C4 C3 C7 122.4(3) . . ?
C2 C3 C7 120.7(3) . . ?
C3 C4 C5 124.4(3) . . ?
C3 C4 H4 117.8 . . ?
C5 C4 H4 117.8 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C11 123.3(3) . . ?
C4 C5 C11 117.9(3) . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C3 C7 C10 111.7(2) . . ?
C3 C7 C9 110.9(2) . . ?
C10 C7 C9 107.4(3) . . ?
C3 C7 C8 109.2(2) . . ?
C10 C7 C8 108.1(2) . . ?
C9 C7 C8 109.4(3) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C13 108.2(3) . . ?
C14 C11 C5 111.9(3) . . ?
C13 C11 C5 110.4(3) . . ?
C14 C11 C12 108.2(3) . . ?
C13 C11 C12 110.0(3) . . ?
C5 C11 C12 108.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 123.9(3) . . ?
N1 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 116.8(3) . . ?
C18 C17 C20 120.4(3) . . ?
C16 C17 C20 122.8(3) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N1 C19 C18 123.1(3) . . ?
N1 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C21 C20 C17 125.4(3) . . ?
C21 C20 H20 117.3 . . ?
C17 C20 H20 117.3 . . ?
C20 C21 C22 125.6(3) . . ?
C20 C21 H21 117.2 . . ?
C22 C21 H21 117.2 . . ?
C23 C22 C24 117.9(3) . 3_776 ?
C23 C22 C21 123.0(3) . . ?
C24 C22 C21 119.1(3) 3_776 . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C22 121.3(3) . 3_776 ?
C23 C24 H24 119.3 . . ?
C22 C24 H24 119.3 3_776 . ?
C26T C25T H25A 109.5 . . ?
C26T C25T H25B 109.5 . . ?
H25A C25T H25B 109.5 . . ?
C26T C25T H25C 109.5 . . ?
H25A C25T H25C 109.5 . . ?
H25B C25T H25C 109.5 . . ?
C31T C26T C27T 117.8(3) . . ?
C31T C26T C25T 120.9(3) . . ?
C27T C26T C25T 121.3(3) . . ?
C28T C27T C26T 121.7(3) . . ?
C28T C27T H27T 119.2 . . ?
C26T C27T H27T 119.2 . . ?
C27T C28T C29T 119.6(3) . . ?
C27T C28T H28T 120.2 . . ?
C29T C28T H28T 120.2 . . ?
C30T C29T C28T 119.7(3) . . ?
C30T C29T H29T 120.2 . . ?
C28T C29T H29T 120.2 . . ?
C29T C30T C31T 119.8(3) . . ?
C29T C30T H30T 120.1 . . ?
C31T C30T H30T 120.1 . . ?
C26T C31T C30T 121.4(3) . . ?
C26T C31T H31T 119.3 . . ?
C30T C31T H31T 119.3 . . ?

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.081

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1405648'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            11
_chemical_melting_point          ?
_chemical_formula_moiety         'C111 H141 N3 O12 Zn3, 2.4(C7 H8)'
_chemical_formula_sum            'C127.8 H160.2 N3 O12 Zn3'
_chemical_formula_weight         2123.94

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4724(16)
_cell_length_b                   15.4781(16)
_cell_length_c                   28.908(3)
_cell_angle_alpha                78.730(4)
_cell_angle_beta                 88.358(4)
_cell_angle_gamma                60.122(3)
_cell_volume                     5867.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30461
_cell_measurement_theta_min      4.464
_cell_measurement_theta_max      63.070

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             2127
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.664
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5558
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'SADABS-2012/1, G. Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59629
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.238
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             20548
_reflns_number_gt                15246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX 2, Bruker-AXS'
_computing_cell_refinement       'SAINT v. 8.34A, Bruker-AXS'
_computing_data_reduction        'SAINT v. 8.34A, Bruker-AXS'
_computing_structure_solution    'SHELXS-Version 2013/1, G. Sheldrick'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-SEED, L. Barbour (1999)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+98.0969P] 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     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.0058(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         20548
_refine_ls_number_parameters     1579
_refine_ls_number_restraints     3826
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_gt           0.1496
_refine_ls_wR_factor_ref         0.3344
_refine_ls_wR_factor_gt          0.3209
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.038
_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 1.68566(9) -0.60525(10) 0.24916(5) 0.0307(3) Uani 1 1 d . U . . .
Zn2 Zn 1.04720(10) -1.25852(9) 0.24741(5) 0.0299(3) Uani 1 1 d . U . . .
Zn3 Zn 0.39531(9) 0.02939(9) 0.24739(5) 0.0313(3) Uani 1 1 d . U . . .
O1A O 1.6128(5) -0.4487(6) 0.2288(3) 0.0340(16) Uani 1 1 d . U . . .
O1B O 1.7484(5) -0.6178(5) 0.3114(3) 0.0299(15) Uani 1 1 d . U . . .
O1C O 1.1933(5) -1.3277(5) 0.2271(3) 0.0330(16) Uani 1 1 d . U . . .
O1D O 1.0742(5) -1.3536(5) 0.3096(3) 0.0300(11) Uani 1 1 d . U . . .
O1E O 0.3125(6) -0.0300(6) 0.2275(3) 0.0378(17) Uani 1 1 d . U . . .
O1F O 0.3373(5) 0.0528(5) 0.3096(3) 0.0327(16) Uani 1 1 d . U . . .
O2A O 1.7424(5) -0.5954(5) 0.1869(2) 0.0278(15) Uani 1 1 d . U . . .
O2B O 1.7678(6) -0.7617(6) 0.2682(3) 0.0367(17) Uani 1 1 d . U . . .
O2C O 1.0202(5) -1.2834(5) 0.1858(2) 0.0274(14) Uani 1 1 d . U . . .
O2D O 0.9058(5) -1.2055(5) 0.2677(3) 0.0300(11) Uani 1 1 d . U . . .
O2E O 0.3337(5) 0.1252(5) 0.1859(3) 0.0283(15) Uani 1 1 d . U . . .
O2F O 0.4664(5) 0.1019(6) 0.2669(3) 0.0337(16) Uani 1 1 d . U . . .
C1 C 1.1380(8) -0.6220(11) 0.2479(8) 0.016(3) Uani 0.574(7) 1 d G U P A 1
C2 C 1.1265(8) -0.7054(9) 0.2477(8) 0.017(3) Uani 0.574(7) 1 d G U P A 1
H2 H 1.1834 -0.7700 0.2472 0.021 Uiso 0.574(7) 1 calc R U P A 1
C3 C 1.0317(9) -0.6944(8) 0.2482(8) 0.017(3) Uani 0.574(7) 1 d G U P A 1
C4 C 0.9484(7) -0.6000(10) 0.2490(8) 0.017(3) Uani 0.574(7) 1 d G U P A 1
H4 H 0.8836 -0.5924 0.2493 0.020 Uiso 0.574(7) 1 calc R U P A 1
C5 C 0.9599(8) -0.5165(8) 0.2492(8) 0.017(3) Uani 0.574(7) 1 d G U P A 1
C6 C 1.0548(10) -0.5276(9) 0.2487(8) 0.018(3) Uani 0.574(7) 1 d G U P A 1
H6 H 1.0626 -0.4705 0.2488 0.021 Uiso 0.574(7) 1 calc R U P A 1
C11 C 1.1271(11) -0.6017(15) 0.2515(11) 0.016(3) Uani 0.426(7) 1 d G U P A 2
C12 C 1.1390(10) -0.6965(13) 0.2508(11) 0.015(3) Uani 0.426(7) 1 d G U P A 2
H12 H 1.2041 -0.7535 0.2514 0.018 Uiso 0.426(7) 1 calc R U P A 2
C13 C 1.0556(13) -0.7081(12) 0.2493(11) 0.018(3) Uani 0.426(7) 1 d G U P A 2
C14 C 0.9604(11) -0.6248(14) 0.2485(11) 0.018(4) Uani 0.426(7) 1 d G U P A 2
H14 H 0.9034 -0.6326 0.2475 0.021 Uiso 0.426(7) 1 calc R U P A 2
C15 C 0.9485(10) -0.5299(12) 0.2492(11) 0.016(3) Uani 0.426(7) 1 d G U P A 2
C16 C 1.0318(14) -0.5184(12) 0.2507(11) 0.019(4) Uani 0.426(7) 1 d G U P A 2
H16 H 1.0237 -0.4535 0.2512 0.022 Uiso 0.426(7) 1 calc R U P A 2
C7 C 0.7032(9) -0.9323(9) 0.2194(5) 0.050(3) Uani 1 1 d . U . . .
H7A H 0.7482 -1.0055 0.2310 0.076 Uiso 1 1 calc R U . . .
H7B H 0.6371 -0.9126 0.2310 0.076 Uiso 1 1 calc R U . . .
H7C H 0.7302 -0.8944 0.2310 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6940(7) -0.9077(7) 0.1652(5) 0.045(2) Uani 1 1 d . U . . .
C8A C 1.6312(7) -0.4222(8) 0.1865(4) 0.0291(19) Uani 1 1 d . U . . .
C8B C 1.8000(8) -0.7096(8) 0.3334(4) 0.030(2) Uani 1 1 d . U . . .
C8C C 1.1928(8) -1.3431(8) 0.1848(4) 0.0292(19) Uani 1 1 d . U . . .
C8D C 0.9961(7) -1.3296(7) 0.3325(4) 0.0254(18) Uani 1 1 d . U . . .
C8E C 0.2713(7) 0.0150(7) 0.1846(4) 0.0277(19) Uani 1 1 d . U . . .
C8F C 0.3732(7) 0.0912(7) 0.3323(4) 0.0276(19) Uani 1 1 d . U . . .
C9 C 0.6772(10) -0.8628(10) 0.0667(5) 0.057(3) Uani 1 1 d . U . . .
H9 H 0.6659 -0.8448 0.0332 0.068 Uiso 1 1 calc R U . B 3
C9A C 1.5832(7) -0.3183(8) 0.1605(4) 0.028(2) Uani 1 1 d . U . . .
H9A H 1.5346 -0.2654 0.1746 0.033 Uiso 1 1 calc R U . . .
C9B C 1.8492(9) -0.7413(9) 0.3806(4) 0.038(2) Uani 1 1 d . U . . .
C9C C 1.2774(8) -1.3791(8) 0.1599(4) 0.029(2) Uani 1 1 d . U . . .
H9C H 1.3388 -1.3935 0.1743 0.035 Uiso 1 1 calc R U . . .
C9D C 0.9984(8) -1.3826(8) 0.3791(4) 0.035(2) Uani 1 1 d . U . . .
C9E C 0.2182(7) -0.0164(8) 0.1591(4) 0.029(2) Uani 1 1 d . U . . .
H9E H 0.2118 -0.0735 0.1733 0.035 Uiso 1 1 calc R U . . .
C9F C 0.3478(8) 0.1102(9) 0.3783(4) 0.036(2) Uani 1 1 d . U . . .
C10A C 1.6068(7) -0.2955(8) 0.1160(4) 0.0268(19) Uani 1 1 d . U . . .
C10B C 1.8974(9) -0.8421(9) 0.4003(4) 0.037(2) Uani 1 1 d . U . . .
H10B H 1.9295 -0.8624 0.4311 0.044 Uiso 1 1 calc R U . . .
C10C C 1.2749(8) -1.3941(8) 0.1158(4) 0.0264(19) Uani 1 1 d . U . . .
C10D C 0.9099(9) -1.3484(8) 0.4000(4) 0.036(2) Uani 1 1 d . U . . .
H10D H 0.9100 -1.3835 0.4309 0.043 Uiso 1 1 calc R U . . .
C10E C 0.1774(8) 0.0342(8) 0.1154(4) 0.030(2) Uani 1 1 d . U . . .
C10F C 0.3975(8) 0.1482(8) 0.3996(4) 0.037(2) Uani 1 1 d . U . . .
H10F H 0.3806 0.1616 0.4303 0.045 Uiso 1 1 calc R U . . .
C11A C 1.6792(8) -0.3749(8) 0.0956(4) 0.031(2) Uani 1 1 d . U . . .
H11A H 1.6937 -0.3566 0.0642 0.037 Uiso 1 1 calc R U . . .
C11B C 1.9042(8) -0.9216(8) 0.3785(4) 0.033(2) Uani 1 1 d . U . . .
C11C C 1.1836(8) -1.3762(8) 0.0954(4) 0.030(2) Uani 1 1 d . U . . .
H11C H 1.1836 -1.3904 0.0649 0.036 Uiso 1 1 calc R U . . .
C11D C 0.8153(9) -1.2609(8) 0.3774(4) 0.035(2) Uani 1 1 d . U . . .
C11E C 0.1806(8) 0.1238(7) 0.0944(4) 0.028(2) Uani 1 1 d . U . . .
H11E H 0.1453 0.1616 0.0645 0.034 Uiso 1 1 calc R U . . .
C11F C 0.4736(8) 0.1691(8) 0.3782(4) 0.037(2) Uani 1 1 d . U . . .
C12A C 1.7305(8) -0.4762(8) 0.1170(4) 0.032(2) Uani 1 1 d . U . . .
C12B C 1.8605(8) -0.8940(8) 0.3344(4) 0.032(2) Uani 1 1 d . U . . .
H12B H 1.8644 -0.9448 0.3191 0.038 Uiso 1 1 calc R U . . .
C12C C 1.0962(8) -1.3401(8) 0.1164(4) 0.029(2) Uani 1 1 d . U . . .
C12D C 0.8136(8) -1.2124(7) 0.3336(4) 0.031(2) Uani 1 1 d . U . . .
H12D H 0.7525 -1.1556 0.3186 0.037 Uiso 1 1 calc R U . . .
C12E C 0.2336(8) 0.1582(8) 0.1161(4) 0.028(2) Uani 1 1 d . U . . .
C12F C 0.4941(7) 0.1537(8) 0.3340(4) 0.031(2) Uani 1 1 d . U . . .
H12F H 0.5412 0.1697 0.3189 0.037 Uiso 1 1 calc R U . . .
C13A C 1.7040(7) -0.5012(8) 0.1635(4) 0.0236(18) Uani 1 1 d . U . . .
C13B C 1.8084(7) -0.7899(8) 0.3103(4) 0.0280(19) Uani 1 1 d . U . . .
C13C C 1.0965(8) -1.3191(7) 0.1631(4) 0.0239(18) Uani 1 1 d . U . . .
C13D C 0.8984(8) -1.2429(7) 0.3097(4) 0.0271(19) Uani 1 1 d . U . . .
C13E C 0.2818(7) 0.1018(7) 0.1628(4) 0.0258(18) Uani 1 1 d . U . . .
C13F C 0.4487(7) 0.1149(8) 0.3091(4) 0.0297(19) Uani 1 1 d . U . . .
C14A C 1.5567(8) -0.1869(8) 0.0865(4) 0.035(2) Uani 1 1 d . U . . .
C14B C 1.8438(10) -0.6597(9) 0.4062(4) 0.044(2) Uani 1 1 d . U . . .
C14C C 1.3668(8) -1.4342(9) 0.0865(4) 0.037(2) Uani 1 1 d . U . . .
C14D C 1.0955(9) -1.4747(9) 0.4045(4) 0.041(2) Uani 1 1 d . U . . .
C14E C 0.1169(9) 0.0040(9) 0.0860(4) 0.040(2) Uani 1 1 d . U . . .
C14F C 0.2715(9) 0.0870(10) 0.4032(4) 0.043(2) Uani 1 1 d . U . . .
C15A C 1.6352(9) -0.1547(10) 0.0743(5) 0.049(3) Uani 1 1 d . U . . .
H15A H 1.6828 -0.1981 0.0544 0.073 Uiso 1 1 calc R U . . .
H15B H 1.6711 -0.1620 0.1035 0.073 Uiso 1 1 calc R U . . .
H15C H 1.6020 -0.0834 0.0573 0.073 Uiso 1 1 calc R U . . .
C15B C 1.8877(10) -0.6001(9) 0.3764(5) 0.044(3) Uani 1 1 d . U . . .
H15D H 1.8973 -0.5590 0.3953 0.066 Uiso 1 1 calc R U . . .
H15E H 1.8417 -0.5552 0.3485 0.066 Uiso 1 1 calc R U . . .
H15F H 1.9522 -0.6477 0.3662 0.066 Uiso 1 1 calc R U . . .
C15C C 1.3911(10) -1.5346(10) 0.0752(5) 0.049(3) Uani 1 1 d . U . . .
H15G H 1.4043 -1.5845 0.1047 0.074 Uiso 1 1 calc R U . . .
H15H H 1.4504 -1.5592 0.0572 0.074 Uiso 1 1 calc R U . . .
H15I H 1.3344 -1.5255 0.0563 0.074 Uiso 1 1 calc R U . . .
C15D C 1.1362(9) -1.5565(9) 0.3754(4) 0.046(3) Uani 1 1 d . U . . .
H15J H 1.1485 -1.5291 0.3440 0.069 Uiso 1 1 calc R U . . .
H15K H 1.0875 -1.5783 0.3722 0.069 Uiso 1 1 calc R U . . .
H15L H 1.1990 -1.6149 0.3913 0.069 Uiso 1 1 calc R U . . .
C15E C 0.0094(10) 0.0910(9) 0.0748(5) 0.050(3) Uani 1 1 d . U . . .
H15M H -0.0283 0.0708 0.0571 0.074 Uiso 1 1 calc R U . . .
H15N H 0.0086 0.1512 0.0557 0.074 Uiso 1 1 calc R U . . .
H15O H -0.0213 0.1072 0.1043 0.074 Uiso 1 1 calc R U . . .
C15F C 0.1719(9) 0.1467(11) 0.3728(5) 0.051(3) Uani 1 1 d . U . . .
H15P H 0.1533 0.2185 0.3635 0.076 Uiso 1 1 calc R U . . .
H15Q H 0.1199 0.1410 0.3910 0.076 Uiso 1 1 calc R U . . .
H15R H 0.1787 0.1187 0.3444 0.076 Uiso 1 1 calc R U . . .
C16A C 1.4763(9) -0.1087(9) 0.1127(5) 0.048(3) Uani 1 1 d . U . . .
H16A H 1.4404 -0.0421 0.0911 0.071 Uiso 1 1 calc R U . . .
H16B H 1.5085 -0.1031 0.1398 0.071 Uiso 1 1 calc R U . . .
H16C H 1.4290 -0.1313 0.1239 0.071 Uiso 1 1 calc R U . . .
C16B C 1.7367(11) -0.5899(11) 0.4128(5) 0.055(3) Uani 1 1 d . U . . .
H16D H 1.7072 -0.6300 0.4286 0.083 Uiso 1 1 calc R U . . .
H16E H 1.7002 -0.5507 0.3820 0.083 Uiso 1 1 calc R U . . .
H16F H 1.7325 -0.5430 0.4324 0.083 Uiso 1 1 calc R U . . .
C16C C 1.4598(8) -1.4501(10) 0.1135(4) 0.044(3) Uani 1 1 d . U . . .
H16G H 1.4739 -1.4982 0.1437 0.067 Uiso 1 1 calc R U . . .
H16H H 1.4472 -1.3847 0.1194 0.067 Uiso 1 1 calc R U . . .
H16I H 1.5173 -1.4774 0.0945 0.067 Uiso 1 1 calc R U . . .
C16D C 1.1687(9) -1.4394(10) 0.4100(5) 0.054(3) Uani 1 1 d . U . . .
H16J H 1.2314 -1.4970 0.4264 0.082 Uiso 1 1 calc R U . . .
H16K H 1.1406 -1.3859 0.4285 0.082 Uiso 1 1 calc R U . . .
H16L H 1.1817 -1.4123 0.3787 0.082 Uiso 1 1 calc R U . . .
C16E C 0.1681(10) -0.0175(9) 0.0396(4) 0.046(3) Uani 1 1 d . U . . .
H16M H 0.2394 -0.0676 0.0471 0.069 Uiso 1 1 calc R U . . .
H16N H 0.1605 0.0459 0.0204 0.069 Uiso 1 1 calc R U . . .
H16O H 0.1371 -0.0444 0.0220 0.069 Uiso 1 1 calc R U . . .
C16F C 0.3110(10) -0.0298(11) 0.4099(5) 0.055(3) Uani 1 1 d . U . . .
H16P H 0.3297 -0.0504 0.3795 0.082 Uiso 1 1 calc R U . . .
H16Q H 0.2584 -0.0443 0.4215 0.082 Uiso 1 1 calc R U . . .
H16R H 0.3696 -0.0679 0.4329 0.082 Uiso 1 1 calc R U . . .
C17A C 1.5080(9) -0.1826(9) 0.0408(4) 0.044(3) Uani 1 1 d . U . . .
H17A H 1.4565 -0.2014 0.0480 0.067 Uiso 1 1 calc R U . . .
H17B H 1.5587 -0.2303 0.0234 0.067 Uiso 1 1 calc R U . . .
H17C H 1.4773 -0.1133 0.0215 0.067 Uiso 1 1 calc R U . . .
C17B C 1.9017(12) -0.7063(11) 0.4536(5) 0.059(3) Uani 1 1 d . U . . .
H17D H 1.8946 -0.6522 0.4689 0.088 Uiso 1 1 calc R U . . .
H17E H 1.9725 -0.7508 0.4495 0.088 Uiso 1 1 calc R U . . .
H17F H 1.8760 -0.7462 0.4733 0.088 Uiso 1 1 calc R U . . .
C17C C 1.3439(8) -1.3537(10) 0.0407(4) 0.045(3) Uani 1 1 d . U . . .
H17G H 1.4014 -1.3780 0.0215 0.067 Uiso 1 1 calc R U . . .
H17H H 1.3307 -1.2898 0.0487 0.067 Uiso 1 1 calc R U . . .
H17I H 1.2850 -1.3421 0.0227 0.067 Uiso 1 1 calc R U . . .
C17D C 1.0824(10) -1.5176(11) 0.4538(5) 0.063(4) Uani 1 1 d . U . . .
H17J H 1.1472 -1.5742 0.4688 0.094 Uiso 1 1 calc R U . . .
H17K H 1.0355 -1.5424 0.4525 0.094 Uiso 1 1 calc R U . . .
H17L H 1.0561 -1.4643 0.4724 0.094 Uiso 1 1 calc R U . . .
C17E C 0.1158(10) -0.0901(9) 0.1122(4) 0.045(3) Uani 1 1 d . U . . .
H17M H 0.0909 -0.0798 0.1434 0.067 Uiso 1 1 calc R U . . .
H17N H 0.1838 -0.1488 0.1161 0.067 Uiso 1 1 calc R U . . .
H17O H 0.0721 -0.1025 0.0941 0.067 Uiso 1 1 calc R U . . .
C17F C 0.2551(10) 0.1133(11) 0.4508(5) 0.053(3) Uani 1 1 d . U . . .
H17P H 0.3179 0.0724 0.4710 0.080 Uiso 1 1 calc R U . . .
H17Q H 0.2042 0.0990 0.4651 0.080 Uiso 1 1 calc R U . . .
H17R H 0.2325 0.1858 0.4476 0.080 Uiso 1 1 calc R U . . .
C18A C 1.8061(8) -0.5599(9) 0.0934(4) 0.039(2) Uani 1 1 d . U . . .
C18B C 1.9593(9) -1.0325(9) 0.4066(4) 0.037(2) Uani 1 1 d . U . . .
C18C C 0.9988(9) -1.3189(10) 0.0931(4) 0.041(2) Uani 1 1 d . U . . .
C18D C 0.7228(10) -1.2302(10) 0.4062(5) 0.046(2) Uani 1 1 d . U . . .
C18E C 0.2398(10) 0.2501(9) 0.0930(4) 0.042(2) Uani 1 1 d . U . . .
C18F C 0.5207(9) 0.2108(10) 0.4063(5) 0.048(2) Uani 1 1 d . U . . .
C19A C 1.8252(10) -0.5142(9) 0.0451(4) 0.055(3) Uani 1 1 d . U . . .
H19A H 1.7636 -0.4783 0.0241 0.083 Uiso 1 1 calc R U . . .
H19B H 1.8776 -0.5687 0.0313 0.083 Uiso 1 1 calc R U . . .
H19C H 1.8469 -0.4661 0.0490 0.083 Uiso 1 1 calc R U . . .
C19B C 2.0677(9) -1.0633(10) 0.4182(5) 0.051(3) Uani 1 1 d . U . . .
H19D H 2.0697 -1.0208 0.4388 0.076 Uiso 1 1 calc R U . . .
H19E H 2.0982 -1.0538 0.3889 0.076 Uiso 1 1 calc R U . . .
H19F H 2.1048 -1.1350 0.4345 0.076 Uiso 1 1 calc R U . . .
C19C C 1.0145(10) -1.3512(12) 0.0448(4) 0.056(3) Uani 1 1 d . U . . .
H19G H 1.0339 -1.3083 0.0227 0.084 Uiso 1 1 calc R U . . .
H19H H 0.9522 -1.3430 0.0322 0.084 Uiso 1 1 calc R U . . .
H19I H 1.0674 -1.4227 0.0490 0.084 Uiso 1 1 calc R U . . .
C19D C 0.6295(10) -1.1386(11) 0.3781(5) 0.058(3) Uani 1 1 d . U . . .
H19J H 0.6059 -1.1602 0.3540 0.087 Uiso 1 1 calc R U . . .
H19K H 0.6457 -1.0866 0.3628 0.087 Uiso 1 1 calc R U . . .
H19L H 0.5770 -1.1101 0.3996 0.087 Uiso 1 1 calc R U . . .
C19E C 0.1813(12) 0.3022(10) 0.0451(4) 0.055(3) Uani 1 1 d . U . . .
H19M H 0.2080 0.2548 0.0235 0.083 Uiso 1 1 calc R U . . .
H19N H 0.1872 0.3623 0.0322 0.083 Uiso 1 1 calc R U . . .
H19O H 0.1107 0.3232 0.0485 0.083 Uiso 1 1 calc R U . . .
C19F C 0.4414(10) 0.3106(11) 0.4169(6) 0.065(4) Uani 1 1 d . U . . .
H19P H 0.4727 0.3384 0.4338 0.098 Uiso 1 1 calc R U . . .
H19Q H 0.3937 0.2997 0.4366 0.098 Uiso 1 1 calc R U . . .
H19R H 0.4062 0.3587 0.3872 0.098 Uiso 1 1 calc R U . . .
C20A C 1.7659(10) -0.6310(10) 0.0868(5) 0.051(3) Uani 1 1 d . U . . .
H20A H 1.7504 -0.6578 0.1175 0.077 Uiso 1 1 calc R U . . .
H20B H 1.8168 -0.6877 0.0736 0.077 Uiso 1 1 calc R U . . .
H20C H 1.7052 -0.5925 0.0651 0.077 Uiso 1 1 calc R U . . .
C20B C 1.9110(11) -1.0383(11) 0.4513(5) 0.054(3) Uani 1 1 d . U . . .
H20D H 1.9459 -1.1085 0.4696 0.081 Uiso 1 1 calc R U . . .
H20E H 1.8409 -1.0170 0.4440 0.081 Uiso 1 1 calc R U . . .
H20F H 1.9144 -0.9932 0.4698 0.081 Uiso 1 1 calc R U . . .
C20C C 0.9226(9) -1.2044(10) 0.0850(5) 0.050(3) Uani 1 1 d . U . . .
H20G H 0.9080 -1.1838 0.1156 0.075 Uiso 1 1 calc R U . . .
H20H H 0.8609 -1.1903 0.0687 0.075 Uiso 1 1 calc R U . . .
H20I H 0.9504 -1.1661 0.0656 0.075 Uiso 1 1 calc R U . . .
C20D C 0.7412(11) -1.1995(11) 0.4488(5) 0.055(3) Uani 1 1 d . U . . .
H20J H 0.6851 -1.1842 0.4687 0.083 Uiso 1 1 calc R U . . .
H20K H 0.7477 -1.1388 0.4391 0.083 Uiso 1 1 calc R U . . .
H20L H 0.8031 -1.2553 0.4668 0.083 Uiso 1 1 calc R U . . .
C20E C 0.3509(11) 0.2154(11) 0.0846(5) 0.055(3) Uani 1 1 d . U . . .
H20M H 0.3924 0.1763 0.1144 0.082 Uiso 1 1 calc R U . . .
H20N H 0.3579 0.2754 0.0733 0.082 Uiso 1 1 calc R U . . .
H20O H 0.3725 0.1727 0.0610 0.082 Uiso 1 1 calc R U . . .
C20F C 0.5977(10) 0.2290(11) 0.3789(5) 0.058(3) Uani 1 1 d . U . . .
H20P H 0.6547 0.1636 0.3754 0.088 Uiso 1 1 calc R U . . .
H20Q H 0.6206 0.2634 0.3962 0.088 Uiso 1 1 calc R U . . .
H20R H 0.5673 0.2719 0.3476 0.088 Uiso 1 1 calc R U . . .
C21A C 1.9070(8) -0.6214(9) 0.1226(5) 0.046(3) Uani 1 1 d . U . . .
H21A H 1.9328 -0.5762 0.1256 0.069 Uiso 1 1 calc R U . . .
H21B H 1.9544 -0.6752 0.1068 0.069 Uiso 1 1 calc R U . . .
H21C H 1.8986 -0.6523 0.1541 0.069 Uiso 1 1 calc R U . . .
C21B C 1.9582(11) -1.1047(9) 0.3780(5) 0.052(3) Uani 1 1 d . U . . .
H21D H 1.9969 -1.1059 0.3505 0.079 Uiso 1 1 calc R U . . .
H21E H 1.8890 -1.0813 0.3673 0.079 Uiso 1 1 calc R U . . .
H21F H 1.9878 -1.1734 0.3978 0.079 Uiso 1 1 calc R U . . .
C21C C 0.9559(10) -1.3798(11) 0.1241(4) 0.048(3) Uani 1 1 d . U . . .
H21G H 1.0060 -1.4525 0.1305 0.071 Uiso 1 1 calc R U . . .
H21H H 0.8958 -1.3686 0.1075 0.071 Uiso 1 1 calc R U . . .
H21I H 0.9386 -1.3568 0.1541 0.071 Uiso 1 1 calc R U . . .
C21D C 0.7010(10) -1.3160(10) 0.4176(5) 0.055(3) Uani 1 1 d . U . . .
H21J H 0.6897 -1.3327 0.3882 0.083 Uiso 1 1 calc R U . . .
H21K H 0.6411 -1.2954 0.4352 0.083 Uiso 1 1 calc R U . . .
H21L H 0.7579 -1.3760 0.4369 0.083 Uiso 1 1 calc R U . . .
C21E C 0.2028(10) 0.3316(9) 0.1238(4) 0.046(3) Uani 1 1 d . U . . .
H21M H 0.1342 0.3511 0.1314 0.068 Uiso 1 1 calc R U . . .
H21N H 0.2045 0.3917 0.1063 0.068 Uiso 1 1 calc R U . . .
H21O H 0.2464 0.3036 0.1532 0.068 Uiso 1 1 calc R U . . .
C21F C 0.5756(10) 0.1309(11) 0.4516(5) 0.057(3) Uani 1 1 d . U . . .
H21P H 0.6210 0.0650 0.4434 0.085 Uiso 1 1 calc R U . . .
H21Q H 0.5268 0.1247 0.4723 0.085 Uiso 1 1 calc R U . . .
H21R H 0.6142 0.1520 0.4681 0.085 Uiso 1 1 calc R U . . .
N1D N 1.0583(11) -1.1323(10) 0.2528(7) 0.023(3) Uani 0.574(7) 1 d D U P A 1
C5D C 0.9812(12) -1.0421(10) 0.2371(7) 0.027(3) Uani 0.574(7) 1 d D U P A 1
H5D H 0.9204 -1.0357 0.2264 0.032 Uiso 0.574(7) 1 calc R U P A 1
C4D C 0.9876(12) -0.9549(11) 0.2360(7) 0.027(3) Uani 0.574(7) 1 d D U P A 1
H4D H 0.9336 -0.8896 0.2220 0.033 Uiso 0.574(7) 1 calc R U P A 1
C3D C 1.0729(11) -0.9645(11) 0.2555(6) 0.022(3) Uani 0.574(7) 1 d D U P A 1
C7D C 1.1485(12) -1.0603(11) 0.2751(6) 0.026(3) Uani 0.574(7) 1 d D U P A 1
H7D H 1.2070 -1.0702 0.2907 0.031 Uiso 0.574(7) 1 calc R U P A 1
C6D C 1.1376(12) -1.1430(11) 0.2718(7) 0.025(3) Uani 0.574(7) 1 d D U P A 1
H6D H 1.1911 -1.2099 0.2841 0.030 Uiso 0.574(7) 1 calc R U P A 1
C1D C 1.0149(15) -0.7820(13) 0.2474(6) 0.019(3) Uani 0.574(7) 1 d . U P A 1
H1D H 0.9478 -0.7650 0.2409 0.023 Uiso 0.574(7) 1 calc R U P A 1
C2D C 1.0813(13) -0.8774(12) 0.2547(6) 0.021(3) Uani 0.574(7) 1 d . U P A 1
H2D H 1.1478 -0.8918 0.2604 0.025 Uiso 0.574(7) 1 calc R U P A 1
N1A N 1.5582(16) -0.613(2) 0.2436(12) 0.029(4) Uani 0.426(7) 1 d D U P A 2
C5A C 1.4779(15) -0.555(2) 0.2627(11) 0.031(4) Uani 0.426(7) 1 d D U P A 2
H5A H 1.4794 -0.5075 0.2787 0.037 Uiso 0.426(7) 1 calc R U P A 2
C4A C 1.3902(14) -0.5585(18) 0.2607(10) 0.031(4) Uani 0.426(7) 1 d D U P A 2
H4A H 1.3315 -0.5094 0.2720 0.037 Uiso 0.426(7) 1 calc R U P A 2
C3A C 1.3884(14) -0.6333(18) 0.2423(9) 0.027(3) Uani 0.426(7) 1 d D U P A 2
C7A C 1.4717(15) -0.6926(18) 0.2206(10) 0.035(4) Uani 0.426(7) 1 d D U P A 2
H7A1 H 1.4724 -0.7394 0.2035 0.042 Uiso 0.426(7) 1 calc R U P A 2
C6A C 1.5547(16) -0.681(2) 0.2248(11) 0.033(4) Uani 0.426(7) 1 d D U P A 2
H6A H 1.6142 -0.7278 0.2129 0.040 Uiso 0.426(7) 1 calc R U P A 2
C1A C 1.2140(18) -0.583(2) 0.2500(9) 0.023(3) Uani 0.426(7) 1 d . U P A 2
H1A H 1.2030 -0.5205 0.2568 0.027 Uiso 0.426(7) 1 calc R U P A 2
C2A C 1.3027(17) -0.6461(17) 0.2399(8) 0.022(3) Uani 0.426(7) 1 d . U P A 2
H2A H 1.3119 -0.7051 0.2302 0.027 Uiso 0.426(7) 1 calc R U P A 2
N1B N 1.5513(12) -0.5974(15) 0.2546(8) 0.027(3) Uani 0.574(7) 1 d D U P A 1
C5B C 1.4779(11) -0.5289(15) 0.2735(9) 0.031(3) Uani 0.574(7) 1 d D U P A 1
H5B H 1.4900 -0.4845 0.2871 0.037 Uiso 0.574(7) 1 calc R U P A 1
C4B C 1.3842(11) -0.5179(14) 0.2746(7) 0.033(3) Uani 0.574(7) 1 d D U P A 1
H4B H 1.3328 -0.4653 0.2878 0.040 Uiso 0.574(7) 1 calc R U P A 1
C3B C 1.3643(11) -0.5829(13) 0.2565(7) 0.029(3) Uani 0.574(7) 1 d D U P A 1
C7B C 1.4429(12) -0.6585(14) 0.2386(8) 0.033(3) Uani 0.574(7) 1 d D U P A 1
H7B1 H 1.4344 -0.7064 0.2261 0.039 Uiso 0.574(7) 1 calc R U P A 1
C6B C 1.5353(12) -0.6631(15) 0.2392(8) 0.030(3) Uani 0.574(7) 1 d D U P A 1
H6B H 1.5898 -0.7168 0.2278 0.036 Uiso 0.574(7) 1 calc R U P A 1
C1B C 1.2411(14) -0.6377(15) 0.2483(6) 0.022(3) Uani 0.574(7) 1 d . U P A 1
H1B H 1.2931 -0.6985 0.2405 0.026 Uiso 0.574(7) 1 calc R U P A 1
C2B C 1.2646(13) -0.5726(13) 0.2589(7) 0.026(3) Uani 0.574(7) 1 d . U P A 1
H2B H 1.2131 -0.5144 0.2689 0.031 Uiso 0.574(7) 1 calc R U P A 1
N1C N 1.0312(15) -1.1167(13) 0.2418(9) 0.022(3) Uani 0.426(7) 1 d D U P A 2
C5C C 0.9532(16) -1.0324(13) 0.2203(10) 0.027(4) Uani 0.426(7) 1 d D U P A 2
H5C H 0.9035 -1.0366 0.2039 0.033 Uiso 0.426(7) 1 calc R U P A 2
C4C C 0.9398(15) -0.9370(13) 0.2204(9) 0.027(4) Uani 0.426(7) 1 d D U P A 2
H4C H 0.8789 -0.8775 0.2070 0.032 Uiso 0.426(7) 1 calc R U P A 2
C3C C 1.0149(15) -0.9280(13) 0.2399(8) 0.021(3) Uani 0.426(7) 1 d D U P A 2
C7C C 1.0976(15) -1.0170(14) 0.2625(8) 0.020(3) Uani 0.426(7) 1 d D U P A 2
H7C1 H 1.1497 -1.0168 0.2790 0.024 Uiso 0.426(7) 1 calc R U P A 2
C6C C 1.1004(16) -1.1076(14) 0.2597(9) 0.021(3) Uani 0.426(7) 1 d D U P A 2
H6C H 1.1602 -1.1691 0.2725 0.025 Uiso 0.426(7) 1 calc R U P A 2
C1C C 1.0702(19) -0.8128(19) 0.2481(8) 0.016(3) Uani 0.426(7) 1 d . U P A 2
H1C H 1.1369 -0.8685 0.2528 0.019 Uiso 0.426(7) 1 calc R U P A 2
C2C C 1.0046(16) -0.8315(17) 0.2417(8) 0.017(3) Uani 0.426(7) 1 d . U P A 2
H2C H 0.9382 -0.7752 0.2374 0.021 Uiso 0.426(7) 1 calc R U P A 2
N1E N 0.5222(11) -0.1102(11) 0.2529(8) 0.030(3) Uani 0.574(7) 1 d D U P A 1
C5E C 0.5259(12) -0.1946(11) 0.2740(8) 0.035(4) Uani 0.574(7) 1 d D U P A 1
H5E H 0.4679 -0.1905 0.2878 0.042 Uiso 0.574(7) 1 calc R U P A 1
C4E C 0.6107(12) -0.2907(11) 0.2774(7) 0.037(4) Uani 0.574(7) 1 d D U P A 1
H4E H 0.6104 -0.3504 0.2933 0.044 Uiso 0.574(7) 1 calc R U P A 1
C3E C 0.6954(11) -0.2971(11) 0.2569(6) 0.026(3) Uani 0.574(7) 1 d D U P A 1
C7E C 0.6921(11) -0.2073(12) 0.2366(7) 0.029(3) Uani 0.574(7) 1 d D U P A 1
H7E H 0.7491 -0.2076 0.2233 0.035 Uiso 0.574(7) 1 calc R U P A 1
C6E C 0.6033(11) -0.1156(12) 0.2360(7) 0.033(4) Uani 0.574(7) 1 d D U P A 1
H6E H 0.6020 -0.0538 0.2225 0.039 Uiso 0.574(7) 1 calc R U P A 1
C1E C 0.8799(15) -0.4155(14) 0.2484(7) 0.025(3) Uani 0.574(7) 1 d . U P A 1
H1E H 0.8915 -0.3598 0.2405 0.030 Uiso 0.574(7) 1 calc R U P A 1
C2E C 0.7777(13) -0.3964(13) 0.2599(6) 0.027(3) Uani 0.574(7) 1 d . U P A 1
H2E H 0.7679 -0.4530 0.2696 0.033 Uiso 0.574(7) 1 calc R U P A 1
N1F N 0.5332(15) -0.0922(14) 0.2428(11) 0.030(4) Uani 0.426(7) 1 d D U P A 2
C5F C 0.5538(15) -0.1854(15) 0.2603(10) 0.033(4) Uani 0.426(7) 1 d D U P A 2
H5F H 0.5006 -0.1952 0.2720 0.040 Uiso 0.426(7) 1 calc R U P A 2
C4F C 0.6482(15) -0.2718(14) 0.2631(9) 0.031(4) Uani 0.426(7) 1 d D U P A 2
H4F H 0.6606 -0.3368 0.2796 0.037 Uiso 0.426(7) 1 calc R U P A 2
C3F C 0.7230(14) -0.2597(15) 0.2411(9) 0.027(4) Uani 0.426(7) 1 d D U P A 2
C7F C 0.6972(14) -0.1626(15) 0.2179(9) 0.032(4) Uani 0.426(7) 1 d D U P A 2
H7F H 0.7444 -0.1511 0.2001 0.039 Uiso 0.426(7) 1 calc R U P A 2
C6F C 0.6018(14) -0.0808(15) 0.2204(10) 0.032(4) Uani 0.426(7) 1 d D U P A 2
H6F H 0.5867 -0.0142 0.2051 0.039 Uiso 0.426(7) 1 calc R U P A 2
C1F C 0.8508(18) -0.4391(19) 0.2507(9) 0.023(4) Uani 0.426(7) 1 d . U P A 2
H1F H 0.8004 -0.4537 0.2623 0.028 Uiso 0.426(7) 1 calc R U P A 2
C2F C 0.8245(16) -0.3527(18) 0.2403(8) 0.020(3) Uani 0.426(7) 1 d . U P A 2
H2F H 0.8751 -0.3378 0.2294 0.024 Uiso 0.426(7) 1 calc R U P A 2
C1G C 0.674(2) -0.815(3) 0.1386(15) 0.054(4) Uani 0.352(3) 1 d . U P C 3
H1G H 0.6631 -0.7627 0.1541 0.065 Uiso 0.352(3) 1 calc R U P C 3
C2G C 0.668(3) -0.797(3) 0.0899(15) 0.059(4) Uani 0.352(3) 1 d . U P C 3
H2G H 0.6573 -0.7324 0.0730 0.070 Uiso 0.352(3) 1 calc R U P C 3
C3G C 0.705(3) -0.965(3) 0.0914(15) 0.056(4) Uani 0.352(3) 1 d . U P C 3
C4G C 0.707(3) -0.981(3) 0.1402(14) 0.053(4) Uani 0.352(3) 1 d . U P C 3
H4G H 0.7187 -1.0449 0.1575 0.063 Uiso 0.352(3) 1 calc R U P C 3
C1I C 0.610(3) -0.829(3) 0.1403(14) 0.058(5) Uani 0.382(3) 1 d . U P C 4
H1I H 0.5551 -0.7866 0.1563 0.069 Uiso 0.382(3) 1 calc R U P C 4
C2I C 0.604(3) -0.809(3) 0.0887(14) 0.060(5) Uani 0.382(3) 1 d . U P C 4
H2I H 0.5443 -0.7552 0.0713 0.071 Uiso 0.382(3) 1 calc R U P C 4
C3I C 0.764(3) -0.949(3) 0.0908(14) 0.063(6) Uani 0.382(3) 1 d . U P C 4
H3I H 0.8144 -0.9950 0.0741 0.075 Uiso 0.382(3) 1 calc R U P C 4
C4I C 0.774(3) -0.965(3) 0.1399(14) 0.064(6) Uani 0.382(3) 1 d . U P C 4
H4I H 0.8367 -1.0155 0.1566 0.076 Uiso 0.382(3) 1 calc R U P C 4
C1H C 0.753(3) -0.881(3) 0.1401(19) 0.052(4) Uani 0.266(3) 1 d . U P C 5
H1H H 0.8035 -0.8784 0.1568 0.062 Uiso 0.266(3) 1 calc R U P C 5
C2H C 0.746(4) -0.856(3) 0.091(2) 0.056(4) Uani 0.266(3) 1 d . U P C 5
H2H H 0.7890 -0.8343 0.0750 0.068 Uiso 0.266(3) 1 calc R U P C 5
C3H C 0.609(4) -0.886(3) 0.090(2) 0.056(4) Uani 0.266(3) 1 d . U P C 5
H3H H 0.5571 -0.8884 0.0743 0.067 Uiso 0.266(3) 1 calc R U P C 5
C4H C 0.624(4) -0.906(3) 0.1379(19) 0.052(4) Uani 0.266(3) 1 d . U P C 5
H4H H 0.5777 -0.9207 0.1549 0.062 Uiso 0.266(3) 1 calc R U P C 5


_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 O2A 1.993(7) . ?
Zn1 O1B 1.997(7) . ?
Zn1 N1B 2.025(14) . ?
Zn1 N1A 2.046(19) . ?
Zn1 O2B 2.058(8) . ?
Zn1 O1A 2.061(8) . ?
Zn2 O2C 1.990(7) . ?
Zn2 O1D 1.993(7) . ?
Zn2 O2D 2.033(7) . ?
Zn2 N1D 2.079(14) . ?
Zn2 N1C 2.056(17) . ?
Zn2 O1C 2.088(7) . ?
Zn3 O2E 1.981(7) . ?
Zn3 O1F 2.003(8) . ?
Zn3 N1F 2.047(18) . ?
Zn3 N1E 2.050(14) . ?
Zn3 O1E 2.059(8) . ?
Zn3 O2F 2.074(8) . ?
O1A C8A 1.285(13) . ?
O1B C8B 1.268(13) . ?
O1C C8C 1.292(12) . ?
O1D C8D 1.279(12) . ?
O1E C8E 1.303(12) . ?
O1F C8F 1.263(12) . ?
O2A C13A 1.308(12) . ?
O2B C13B 1.274(13) . ?
O2C C13C 1.256(12) . ?
O2D C13D 1.266(12) . ?
O2E C13E 1.277(12) . ?
O2F C13F 1.274(13) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C1B 1.49(2) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 C1D 1.507(19) . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 C1E 1.43(2) . ?
C6 H6 0.9500 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C11 C1A 1.51(3) . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 C1C 1.53(3) . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 C1F 1.47(3) . ?
C16 H16 0.9500 . ?
C7 C8 1.534(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C1H 1.33(5) . ?
C8 C4H 1.34(5) . ?
C8 C1I 1.35(4) . ?
C8 C1G 1.37(4) . ?
C8 C4G 1.39(4) . ?
C8 C4I 1.40(4) . ?
C8A C9A 1.439(15) . ?
C8A C13A 1.451(15) . ?
C8B C9B 1.451(16) . ?
C8B C13B 1.473(15) . ?
C8C C9C 1.384(15) . ?
C8C C13C 1.470(14) . ?
C8D C9D 1.426(15) . ?
C8D C13D 1.486(14) . ?
C8E C9E 1.422(15) . ?
C8E C13E 1.452(14) . ?
C8F C9F 1.420(16) . ?
C8F C13F 1.494(15) . ?
C9 C2I 1.26(4) . ?
C9 C2G 1.28(4) . ?
C9 C2H 1.36(5) . ?
C9 C3H 1.40(6) . ?
C9 C3I 1.41(4) . ?
C9 C3G 1.45(4) . ?
C9 H9 0.9500 . ?
C9A C10A 1.354(15) . ?
C9A H9A 0.9500 . ?
C9B C10B 1.353(16) . ?
C9B C14B 1.550(16) . ?
C9C C10C 1.346(15) . ?
C9C H9C 0.9500 . ?
C9D C10D 1.370(16) . ?
C9D C14D 1.532(15) . ?
C9E C10E 1.332(15) . ?
C9E H9E 0.9500 . ?
C9F C10F 1.391(16) . ?
C9F C14F 1.522(16) . ?
C10A C11A 1.410(14) . ?
C10A C14A 1.528(15) . ?
C10B C11B 1.445(15) . ?
C10B H10B 0.9500 . ?
C10C C11C 1.418(14) . ?
C10C C14C 1.543(15) . ?
C10D C11D 1.462(15) . ?
C10D H10D 0.9500 . ?
C10E C11E 1.426(14) . ?
C10E C14E 1.566(15) . ?
C10F C11F 1.461(16) . ?
C10F H10F 0.9500 . ?
C11A C12A 1.371(15) . ?
C11A H11A 0.9500 . ?
C11B C12B 1.348(15) . ?
C11B C18B 1.540(15) . ?
C11C C12C 1.357(15) . ?
C11C H11C 0.9500 . ?
C11D C12D 1.336(15) . ?
C11D C18D 1.540(17) . ?
C11E C12E 1.393(14) . ?
C11E H11E 0.9500 . ?
C11F C12F 1.346(16) . ?
C11F C18F 1.520(17) . ?
C12A C13A 1.431(14) . ?
C12A C18A 1.518(15) . ?
C12B C13B 1.426(15) . ?
C12B H12B 0.9500 . ?
C12C C13C 1.450(14) . ?
C12C C18C 1.521(14) . ?
C12D C13D 1.370(15) . ?
C12D H12D 0.9500 . ?
C12E C13E 1.446(14) . ?
C12E C18E 1.497(15) . ?
C12F C13F 1.411(15) . ?
C12F H12F 0.9500 . ?
C14A C17A 1.514(16) . ?
C14A C15A 1.537(17) . ?
C14A C16A 1.546(15) . ?
C14B C16B 1.493(19) . ?
C14B C17B 1.498(18) . ?
C14B C15B 1.528(17) . ?
C14C C15C 1.507(17) . ?
C14C C17C 1.540(16) . ?
C14C C16C 1.543(15) . ?
C14D C17D 1.506(18) . ?
C14D C16D 1.507(18) . ?
C14D C15D 1.515(16) . ?
C14E C17E 1.511(16) . ?
C14E C15E 1.521(17) . ?
C14E C16E 1.546(17) . ?
C14F C17F 1.488(18) . ?
C14F C15F 1.531(16) . ?
C14F C16F 1.566(19) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C15D H15J 0.9800 . ?
C15D H15K 0.9800 . ?
C15D H15L 0.9800 . ?
C15E H15M 0.9800 . ?
C15E H15N 0.9800 . ?
C15E H15O 0.9800 . ?
C15F H15P 0.9800 . ?
C15F H15Q 0.9800 . ?
C15F H15R 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C16D H16J 0.9800 . ?
C16D H16K 0.9800 . ?
C16D H16L 0.9800 . ?
C16E H16M 0.9800 . ?
C16E H16N 0.9800 . ?
C16E H16O 0.9800 . ?
C16F H16P 0.9800 . ?
C16F H16Q 0.9800 . ?
C16F H16R 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C17D H17J 0.9800 . ?
C17D H17K 0.9800 . ?
C17D H17L 0.9800 . ?
C17E H17M 0.9800 . ?
C17E H17N 0.9800 . ?
C17E H17O 0.9800 . ?
C17F H17P 0.9800 . ?
C17F H17Q 0.9800 . ?
C17F H17R 0.9800 . ?
C18A C19A 1.528(17) . ?
C18A C21A 1.529(16) . ?
C18A C20A 1.550(18) . ?
C18B C20B 1.484(17) . ?
C18B C21B 1.521(17) . ?
C18B C19B 1.525(16) . ?
C18C C20C 1.535(18) . ?
C18C C19C 1.545(17) . ?
C18C C21C 1.547(16) . ?
C18D C20D 1.486(18) . ?
C18D C21D 1.502(18) . ?
C18D C19D 1.527(18) . ?
C18E C19E 1.517(17) . ?
C18E C21E 1.550(16) . ?
C18E C20E 1.552(19) . ?
C18F C19F 1.504(19) . ?
C18F C20F 1.522(19) . ?
C18F C21F 1.533(18) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
C19D H19J 0.9800 . ?
C19D H19K 0.9800 . ?
C19D H19L 0.9800 . ?
C19E H19M 0.9800 . ?
C19E H19N 0.9800 . ?
C19E H19O 0.9800 . ?
C19F H19P 0.9800 . ?
C19F H19Q 0.9800 . ?
C19F H19R 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
C20D H20J 0.9800 . ?
C20D H20K 0.9800 . ?
C20D H20L 0.9800 . ?
C20E H20M 0.9800 . ?
C20E H20N 0.9800 . ?
C20E H20O 0.9800 . ?
C20F H20P 0.9800 . ?
C20F H20Q 0.9800 . ?
C20F H20R 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
C21D H21J 0.9800 . ?
C21D H21K 0.9800 . ?
C21D H21L 0.9800 . ?
C21E H21M 0.9800 . ?
C21E H21N 0.9800 . ?
C21E H21O 0.9800 . ?
C21F H21P 0.9800 . ?
C21F H21Q 0.9800 . ?
C21F H21R 0.9800 . ?
N1D C6D 1.279(13) . ?
N1D C5D 1.305(13) . ?
C5D C4D 1.394(14) . ?
C5D H5D 0.9500 . ?
C4D C3D 1.377(14) . ?
C4D H4D 0.9500 . ?
C3D C7D 1.367(14) . ?
C3D C2D 1.41(2) . ?
C7D C6D 1.393(13) . ?
C7D H7D 0.9500 . ?
C6D H6D 0.9500 . ?
C1D C2D 1.29(2) . ?
C1D H1D 0.9500 . ?
C2D H2D 0.9500 . ?
N1A C5A 1.303(14) . ?
N1A C6A 1.308(14) . ?
C5A C4A 1.390(15) . ?
C5A H5A 0.9500 . ?
C4A C3A 1.378(15) . ?
C4A H4A 0.9500 . ?
C3A C7A 1.378(15) . ?
C3A C2A 1.44(3) . ?
C7A C6A 1.390(14) . ?
C7A H7A1 0.9500 . ?
C6A H6A 0.9500 . ?
C1A C2A 1.30(3) . ?
C1A H1A 0.9500 . ?
C2A H2A 0.9500 . ?
N1B C5B 1.304(13) . ?
N1B C6B 1.314(13) . ?
C5B C4B 1.374(13) . ?
C5B H5B 0.9500 . ?
C4B C3B 1.379(14) . ?
C4B H4B 0.9500 . ?
C3B C7B 1.378(14) . ?
C3B C2B 1.47(2) . ?
C7B C6B 1.397(14) . ?
C7B H7B1 0.9500 . ?
C6B H6B 0.9500 . ?
C1B C2B 1.32(3) . ?
C1B H1B 0.9500 . ?
C2B H2B 0.9500 . ?
N1C C6C 1.283(14) . ?
N1C C5C 1.304(14) . ?
C5C C4C 1.387(14) . ?
C5C H5C 0.9500 . ?
C4C C3C 1.385(15) . ?
C4C H4C 0.9500 . ?
C3C C7C 1.379(15) . ?
C3C C2C 1.43(3) . ?
C7C C6C 1.400(14) . ?
C7C H7C1 0.9500 . ?
C6C H6C 0.9500 . ?
C1C C2C 1.21(3) . ?
C1C H1C 0.9500 . ?
C2C H2C 0.9500 . ?
N1E C6E 1.302(13) . ?
N1E C5E 1.304(13) . ?
C5E C4E 1.397(14) . ?
C5E H5E 0.9500 . ?
C4E C3E 1.389(14) . ?
C4E H4E 0.9500 . ?
C3E C7E 1.374(14) . ?
C3E C2E 1.41(2) . ?
C7E C6E 1.397(14) . ?
C7E H7E 0.9500 . ?
C6E H6E 0.9500 . ?
C1E C2E 1.50(3) . ?
C1E H1E 0.9500 . ?
C2E H2E 0.9500 . ?
N1F C6F 1.297(14) . ?
N1F C5F 1.307(14) . ?
C5F C4F 1.395(15) . ?
C5F H5F 0.9500 . ?
C4F C3F 1.379(15) . ?
C4F H4F 0.9500 . ?
C3F C7F 1.376(15) . ?
C3F C2F 1.52(3) . ?
C7F C6F 1.398(14) . ?
C7F H7F 0.9500 . ?
C6F H6F 0.9500 . ?
C1F C2F 1.16(3) . ?
C1F H1F 0.9500 . ?
C2F H2F 0.9500 . ?
C1G C2G 1.38(6) . ?
C1G H1G 0.9500 . ?
C2G H2G 0.9500 . ?
C3G C4G 1.38(5) . ?
C4G H4G 0.9500 . ?
C1I C2I 1.46(5) . ?
C1I H1I 0.9500 . ?
C2I H2I 0.9500 . ?
C3I C4I 1.39(5) . ?
C3I H3I 0.9500 . ?
C4I H4I 0.9500 . ?
C1H C2H 1.38(7) . ?
C1H H1H 0.9500 . ?
C2H H2H 0.9500 . ?
C3H C4H 1.36(7) . ?
C3H H3H 0.9500 . ?
C4H H4H 0.9500 . ?

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
O2A Zn1 O1B 125.5(3) . . ?
O2A Zn1 N1B 121.7(7) . . ?
O1B Zn1 N1B 112.8(7) . . ?
O2A Zn1 N1A 112.0(9) . . ?
O1B Zn1 N1A 122.3(9) . . ?
O2A Zn1 O2B 95.5(3) . . ?
O1B Zn1 O2B 81.4(3) . . ?
N1B Zn1 O2B 94.9(6) . . ?
N1A Zn1 O2B 89.7(9) . . ?
O2A Zn1 O1A 81.8(3) . . ?
O1B Zn1 O1A 97.6(3) . . ?
N1B Zn1 O1A 89.2(6) . . ?
N1A Zn1 O1A 94.2(9) . . ?
O2B Zn1 O1A 175.9(3) . . ?
O2C Zn2 O1D 124.5(3) . . ?
O2C Zn2 O2D 96.0(3) . . ?
O1D Zn2 O2D 79.7(3) . . ?
O2C Zn2 N1D 122.8(6) . . ?
O1D Zn2 N1D 112.6(6) . . ?
O2D Zn2 N1D 96.8(5) . . ?
O2C Zn2 N1C 113.0(7) . . ?
O1D Zn2 N1C 122.2(8) . . ?
O2D Zn2 N1C 90.2(7) . . ?
O2C Zn2 O1C 81.5(3) . . ?
O1D Zn2 O1C 97.1(3) . . ?
O2D Zn2 O1C 174.0(3) . . ?
N1D Zn2 O1C 89.1(5) . . ?
N1C Zn2 O1C 95.8(7) . . ?
O2E Zn3 O1F 124.5(3) . . ?
O2E Zn3 N1F 113.4(8) . . ?
O1F Zn3 N1F 121.9(8) . . ?
O2E Zn3 N1E 122.6(6) . . ?
O1F Zn3 N1E 112.8(6) . . ?
O2E Zn3 O1E 81.5(3) . . ?
O1F Zn3 O1E 96.3(3) . . ?
N1F Zn3 O1E 96.8(8) . . ?
N1E Zn3 O1E 89.5(6) . . ?
O2E Zn3 O2F 95.7(3) . . ?
O1F Zn3 O2F 81.6(3) . . ?
N1F Zn3 O2F 88.4(8) . . ?
N1E Zn3 O2F 95.8(6) . . ?
O1E Zn3 O2F 174.7(3) . . ?
C8A O1A Zn1 110.2(7) . . ?
C8B O1B Zn1 112.5(7) . . ?
C8C O1C Zn2 109.4(6) . . ?
C8D O1D Zn2 112.8(6) . . ?
C8E O1E Zn3 110.5(7) . . ?
C8F O1F Zn3 113.2(7) . . ?
C13A O2A Zn1 112.3(6) . . ?
C13B O2B Zn1 110.6(7) . . ?
C13C O2C Zn2 112.8(6) . . ?
C13D O2D Zn2 115.9(6) . . ?
C13E O2E Zn3 112.9(6) . . ?
C13F O2F Zn3 109.7(7) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C1B 118.2(11) . . ?
C6 C1 C1B 121.8(11) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C1D 117.9(10) . . ?
C2 C3 C1D 122.1(10) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C1E 124.9(12) . . ?
C6 C5 C1E 115.0(12) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C1A 122.5(15) . . ?
C16 C11 C1A 117.4(15) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 C1C 120.8(14) . . ?
C12 C13 C1C 119.2(14) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C1F 123.4(16) . . ?
C16 C15 C1F 116.6(15) . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1H C8 C4H 113(3) . . ?
C1G C8 C4G 116(3) . . ?
C1I C8 C4I 118(3) . . ?
C1H C8 C7 122(2) . . ?
C4H C8 C7 125(2) . . ?
C1I C8 C7 121.3(19) . . ?
C1G C8 C7 123.5(19) . . ?
C4G C8 C7 120.5(19) . . ?
C4I C8 C7 120.6(18) . . ?
O1A C8A C9A 123.4(10) . . ?
O1A C8A C13A 118.2(10) . . ?
C9A C8A C13A 118.3(9) . . ?
O1B C8B C9B 124.7(10) . . ?
O1B C8B C13B 117.9(10) . . ?
C9B C8B C13B 117.4(10) . . ?
O1C C8C C9C 122.8(9) . . ?
O1C C8C C13C 116.8(9) . . ?
C9C C8C C13C 120.4(9) . . ?
O1D C8D C9D 122.8(9) . . ?
O1D C8D C13D 119.0(9) . . ?
C9D C8D C13D 118.2(10) . . ?
O1E C8E C9E 123.7(10) . . ?
O1E C8E C13E 116.2(9) . . ?
C9E C8E C13E 120.1(9) . . ?
O1F C8F C9F 123.8(10) . . ?
O1F C8F C13F 116.9(10) . . ?
C9F C8F C13F 119.2(10) . . ?
C2H C9 C3H 121(4) . . ?
C2I C9 C3I 122(3) . . ?
C2G C9 C3G 120(3) . . ?
C2G C9 H9 119.8 . . ?
C3G C9 H9 119.8 . . ?
C10A C9A C8A 120.4(10) . . ?
C10A C9A H9A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
C10B C9B C8B 117.5(10) . . ?
C10B C9B C14B 123.2(11) . . ?
C8B C9B C14B 119.3(10) . . ?
C10C C9C C8C 121.7(9) . . ?
C10C C9C H9C 119.2 . . ?
C8C C9C H9C 119.2 . . ?
C10D C9D C8D 117.1(10) . . ?
C10D C9D C14D 121.5(11) . . ?
C8D C9D C14D 121.4(10) . . ?
C10E C9E C8E 120.2(10) . . ?
C10E C9E H9E 119.9 . . ?
C8E C9E H9E 119.9 . . ?
C10F C9F C8F 117.0(10) . . ?
C10F C9F C14F 122.0(11) . . ?
C8F C9F C14F 121.0(10) . . ?
C9A C10A C11A 119.1(10) . . ?
C9A C10A C14A 122.6(9) . . ?
C11A C10A C14A 118.3(9) . . ?
C9B C10B C11B 125.8(11) . . ?
C9B C10B H10B 117.1 . . ?
C11B C10B H10B 117.1 . . ?
C9C C10C C11C 118.4(10) . . ?
C9C C10C C14C 123.9(9) . . ?
C11C C10C C14C 117.6(9) . . ?
C9D C10D C11D 123.7(11) . . ?
C9D C10D H10D 118.1 . . ?
C11D C10D H10D 118.1 . . ?
C9E C10E C11E 121.0(10) . . ?
C9E C10E C14E 122.3(10) . . ?
C11E C10E C14E 116.6(9) . . ?
C9F C10F C11F 124.8(11) . . ?
C9F C10F H10F 117.6 . . ?
C11F C10F H10F 117.6 . . ?
C12A C11A C10A 125.7(10) . . ?
C12A C11A H11A 117.2 . . ?
C10A C11A H11A 117.2 . . ?
C12B C11B C10B 117.7(10) . . ?
C12B C11B C18B 123.2(10) . . ?
C10B C11B C18B 119.1(10) . . ?
C12C C11C C10C 124.7(10) . . ?
C12C C11C H11C 117.6 . . ?
C10C C11C H11C 117.6 . . ?
C12D C11D C10D 118.7(11) . . ?
C12D C11D C18D 123.9(10) . . ?
C10D C11D C18D 117.4(10) . . ?
C12E C11E C10E 122.6(10) . . ?
C12E C11E H11E 118.7 . . ?
C10E C11E H11E 118.7 . . ?
C12F C11F C10F 117.1(11) . . ?
C12F C11F C18F 124.7(11) . . ?
C10F C11F C18F 118.2(11) . . ?
C11A C12A C13A 115.6(10) . . ?
C11A C12A C18A 124.2(10) . . ?
C13A C12A C18A 120.2(9) . . ?
C11B C12B C13B 121.1(10) . . ?
C11B C12B H12B 119.5 . . ?
C13B C12B H12B 119.5 . . ?
C11C C12C C13C 117.6(9) . . ?
C11C C12C C18C 123.4(10) . . ?
C13C C12C C18C 119.0(9) . . ?
C11D C12D C13D 121.3(10) . . ?
C11D C12D H12D 119.3 . . ?
C13D C12D H12D 119.3 . . ?
C11E C12E C13E 117.0(9) . . ?
C11E C12E C18E 122.3(10) . . ?
C13E C12E C18E 120.7(9) . . ?
C11F C12F C13F 123.0(11) . . ?
C11F C12F H12F 118.5 . . ?
C13F C12F H12F 118.5 . . ?
O2A C13A C12A 122.1(9) . . ?
O2A C13A C8A 117.0(9) . . ?
C12A C13A C8A 120.9(9) . . ?
O2B C13B C12B 122.5(10) . . ?
O2B C13B C8B 117.0(9) . . ?
C12B C13B C8B 120.5(10) . . ?
O2C C13C C12C 123.8(9) . . ?
O2C C13C C8C 119.1(9) . . ?
C12C C13C C8C 117.1(9) . . ?
O2D C13D C12D 127.3(10) . . ?
O2D C13D C8D 111.9(9) . . ?
C12D C13D C8D 120.9(10) . . ?
O2E C13E C12E 122.7(9) . . ?
O2E C13E C8E 118.4(9) . . ?
C12E C13E C8E 118.9(9) . . ?
O2F C13F C12F 123.2(10) . . ?
O2F C13F C8F 117.9(9) . . ?
C12F C13F C8F 118.8(10) . . ?
C17A C14A C10A 109.4(9) . . ?
C17A C14A C15A 108.4(10) . . ?
C10A C14A C15A 109.9(9) . . ?
C17A C14A C16A 108.7(9) . . ?
C10A C14A C16A 112.5(10) . . ?
C15A C14A C16A 107.7(10) . . ?
C16B C14B C17B 108.7(12) . . ?
C16B C14B C15B 110.3(11) . . ?
C17B C14B C15B 107.7(11) . . ?
C16B C14B C9B 108.4(10) . . ?
C17B C14B C9B 112.1(10) . . ?
C15B C14B C9B 109.7(10) . . ?
C15C C14C C17C 110.7(10) . . ?
C15C C14C C16C 108.0(10) . . ?
C17C C14C C16C 107.6(10) . . ?
C15C C14C C10C 111.0(9) . . ?
C17C C14C C10C 108.3(9) . . ?
C16C C14C C10C 111.2(9) . . ?
C17D C14D C16D 105.8(11) . . ?
C17D C14D C15D 110.0(11) . . ?
C16D C14D C15D 110.8(11) . . ?
C17D C14D C9D 113.0(10) . . ?
C16D C14D C9D 107.9(10) . . ?
C15D C14D C9D 109.4(10) . . ?
C17E C14E C15E 108.5(11) . . ?
C17E C14E C16E 109.1(10) . . ?
C15E C14E C16E 109.8(10) . . ?
C17E C14E C10E 112.1(10) . . ?
C15E C14E C10E 110.1(9) . . ?
C16E C14E C10E 107.2(10) . . ?
C17F C14F C9F 112.3(11) . . ?
C17F C14F C15F 109.2(11) . . ?
C9F C14F C15F 109.5(10) . . ?
C17F C14F C16F 108.1(11) . . ?
C9F C14F C16F 108.5(10) . . ?
C15F C14F C16F 109.2(11) . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14C C15C H15G 109.5 . . ?
C14C C15C H15H 109.5 . . ?
H15G C15C H15H 109.5 . . ?
C14C C15C H15I 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C14D C15D H15J 109.5 . . ?
C14D C15D H15K 109.5 . . ?
H15J C15D H15K 109.5 . . ?
C14D C15D H15L 109.5 . . ?
H15J C15D H15L 109.5 . . ?
H15K C15D H15L 109.5 . . ?
C14E C15E H15M 109.5 . . ?
C14E C15E H15N 109.5 . . ?
H15M C15E H15N 109.5 . . ?
C14E C15E H15O 109.5 . . ?
H15M C15E H15O 109.5 . . ?
H15N C15E H15O 109.5 . . ?
C14F C15F H15P 109.5 . . ?
C14F C15F H15Q 109.5 . . ?
H15P C15F H15Q 109.5 . . ?
C14F C15F H15R 109.5 . . ?
H15P C15F H15R 109.5 . . ?
H15Q C15F H15R 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14C C16C H16G 109.5 . . ?
C14C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C14C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C14D C16D H16J 109.5 . . ?
C14D C16D H16K 109.5 . . ?
H16J C16D H16K 109.5 . . ?
C14D C16D H16L 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 109.5 . . ?
C14E C16E H16M 109.5 . . ?
C14E C16E H16N 109.5 . . ?
H16M C16E H16N 109.5 . . ?
C14E C16E H16O 109.5 . . ?
H16M C16E H16O 109.5 . . ?
H16N C16E H16O 109.5 . . ?
C14F C16F H16P 109.5 . . ?
C14F C16F H16Q 109.5 . . ?
H16P C16F H16Q 109.5 . . ?
C14F C16F H16R 109.5 . . ?
H16P C16F H16R 109.5 . . ?
H16Q C16F H16R 109.5 . . ?
C14A C17A H17A 109.5 . . ?
C14A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C14A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C14B C17B H17D 109.5 . . ?
C14B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C14B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C14C C17C H17G 109.5 . . ?
C14C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
C14C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C14D C17D H17J 109.5 . . ?
C14D C17D H17K 109.5 . . ?
H17J C17D H17K 109.5 . . ?
C14D C17D H17L 109.5 . . ?
H17J C17D H17L 109.5 . . ?
H17K C17D H17L 109.5 . . ?
C14E C17E H17M 109.5 . . ?
C14E C17E H17N 109.5 . . ?
H17M C17E H17N 109.5 . . ?
C14E C17E H17O 109.5 . . ?
H17M C17E H17O 109.5 . . ?
H17N C17E H17O 109.5 . . ?
C14F C17F H17P 109.5 . . ?
C14F C17F H17Q 109.5 . . ?
H17P C17F H17Q 109.5 . . ?
C14F C17F H17R 109.5 . . ?
H17P C17F H17R 109.5 . . ?
H17Q C17F H17R 109.5 . . ?
C12A C18A C19A 110.4(9) . . ?
C12A C18A C21A 111.0(10) . . ?
C19A C18A C21A 106.4(10) . . ?
C12A C18A C20A 109.6(10) . . ?
C19A C18A C20A 109.3(11) . . ?
C21A C18A C20A 110.1(10) . . ?
C20B C18B C21B 110.5(10) . . ?
C20B C18B C19B 109.1(11) . . ?
C21B C18B C19B 108.6(11) . . ?
C20B C18B C11B 108.7(10) . . ?
C21B C18B C11B 111.4(10) . . ?
C19B C18B C11B 108.4(9) . . ?
C12C C18C C20C 109.4(10) . . ?
C12C C18C C19C 111.4(10) . . ?
C20C C18C C19C 108.5(11) . . ?
C12C C18C C21C 110.9(10) . . ?
C20C C18C C21C 109.7(10) . . ?
C19C C18C C21C 106.8(10) . . ?
C20D C18D C21D 113.4(12) . . ?
C20D C18D C19D 107.1(11) . . ?
C21D C18D C19D 106.5(11) . . ?
C20D C18D C11D 108.3(11) . . ?
C21D C18D C11D 109.9(10) . . ?
C19D C18D C11D 111.6(11) . . ?
C12E C18E C19E 113.5(10) . . ?
C12E C18E C21E 112.8(10) . . ?
C19E C18E C21E 107.3(10) . . ?
C12E C18E C20E 108.2(10) . . ?
C19E C18E C20E 106.7(11) . . ?
C21E C18E C20E 108.1(10) . . ?
C19F C18F C11F 110.0(10) . . ?
C19F C18F C20F 108.0(12) . . ?
C11F C18F C20F 111.5(11) . . ?
C19F C18F C21F 111.8(12) . . ?
C11F C18F C21F 108.2(11) . . ?
C20F C18F C21F 107.4(11) . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18C C19C H19G 109.5 . . ?
C18C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C18C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C18D C19D H19J 109.5 . . ?
C18D C19D H19K 109.5 . . ?
H19J C19D H19K 109.5 . . ?
C18D C19D H19L 109.5 . . ?
H19J C19D H19L 109.5 . . ?
H19K C19D H19L 109.5 . . ?
C18E C19E H19M 109.5 . . ?
C18E C19E H19N 109.5 . . ?
H19M C19E H19N 109.5 . . ?
C18E C19E H19O 109.5 . . ?
H19M C19E H19O 109.5 . . ?
H19N C19E H19O 109.5 . . ?
C18F C19F H19P 109.5 . . ?
C18F C19F H19Q 109.5 . . ?
H19P C19F H19Q 109.5 . . ?
C18F C19F H19R 109.5 . . ?
H19P C19F H19R 109.5 . . ?
H19Q C19F H19R 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18C C20C H20G 109.5 . . ?
C18C C20C H20H 109.5 . . ?
H20G C20C H20H 109.5 . . ?
C18C C20C H20I 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C18D C20D H20J 109.5 . . ?
C18D C20D H20K 109.5 . . ?
H20J C20D H20K 109.5 . . ?
C18D C20D H20L 109.5 . . ?
H20J C20D H20L 109.5 . . ?
H20K C20D H20L 109.5 . . ?
C18E C20E H20M 109.5 . . ?
C18E C20E H20N 109.5 . . ?
H20M C20E H20N 109.5 . . ?
C18E C20E H20O 109.5 . . ?
H20M C20E H20O 109.5 . . ?
H20N C20E H20O 109.5 . . ?
C18F C20F H20P 109.5 . . ?
C18F C20F H20Q 109.5 . . ?
H20P C20F H20Q 109.5 . . ?
C18F C20F H20R 109.5 . . ?
H20P C20F H20R 109.5 . . ?
H20Q C20F H20R 109.5 . . ?
C18A C21A H21A 109.5 . . ?
C18A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C18A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C18B C21B H21D 109.5 . . ?
C18B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C18B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C18C C21C H21G 109.5 . . ?
C18C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
C18C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C18D C21D H21J 109.5 . . ?
C18D C21D H21K 109.5 . . ?
H21J C21D H21K 109.5 . . ?
C18D C21D H21L 109.5 . . ?
H21J C21D H21L 109.5 . . ?
H21K C21D H21L 109.5 . . ?
C18E C21E H21M 109.5 . . ?
C18E C21E H21N 109.5 . . ?
H21M C21E H21N 109.5 . . ?
C18E C21E H21O 109.5 . . ?
H21M C21E H21O 109.5 . . ?
H21N C21E H21O 109.5 . . ?
C18F C21F H21P 109.5 . . ?
C18F C21F H21Q 109.5 . . ?
H21P C21F H21Q 109.5 . . ?
C18F C21F H21R 109.5 . . ?
H21P C21F H21R 109.5 . . ?
H21Q C21F H21R 109.5 . . ?
C6D N1D C5D 121.0(13) . . ?
C6D N1D Zn2 120.9(10) . . ?
C5D N1D Zn2 118.0(10) . . ?
N1D C5D C4D 120.4(13) . . ?
N1D C5D H5D 119.8 . . ?
C4D C5D H5D 119.8 . . ?
C3D C4D C5D 119.3(13) . . ?
C3D C4D H4D 120.3 . . ?
C5D C4D H4D 120.3 . . ?
C7D C3D C4D 118.0(13) . . ?
C7D C3D C2D 121.6(13) . . ?
C4D C3D C2D 120.4(14) . . ?
C3D C7D C6D 118.4(13) . . ?
C3D C7D H7D 120.8 . . ?
C6D C7D H7D 120.8 . . ?
N1D C6D C7D 122.5(14) . . ?
N1D C6D H6D 118.7 . . ?
C7D C6D H6D 118.7 . . ?
C2D C1D C3 127.4(18) . . ?
C2D C1D H1D 116.3 . . ?
C3 C1D H1D 116.3 . . ?
C1D C2D C3D 131.5(17) . . ?
C1D C2D H2D 114.2 . . ?
C3D C2D H2D 114.2 . . ?
C5A N1A C6A 115.9(16) . . ?
C5A N1A Zn1 121.2(14) . . ?
C6A N1A Zn1 122.6(14) . . ?
N1A C5A C4A 123.4(17) . . ?
N1A C5A H5A 118.3 . . ?
C4A C5A H5A 118.3 . . ?
C3A C4A C5A 120.0(16) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C7A C3A C4A 116.5(15) . . ?
C7A C3A C2A 118.4(18) . . ?
C4A C3A C2A 124.7(18) . . ?
C3A C7A C6A 117.5(16) . . ?
C3A C7A H7A1 121.3 . . ?
C6A C7A H7A1 121.3 . . ?
N1A C6A C7A 125.9(17) . . ?
N1A C6A H6A 117.0 . . ?
C7A C6A H6A 117.0 . . ?
C2A C1A C11 124(2) . . ?
C2A C1A H1A 118.0 . . ?
C11 C1A H1A 118.0 . . ?
C1A C2A C3A 125(2) . . ?
C1A C2A H2A 117.7 . . ?
C3A C2A H2A 117.7 . . ?
C5B N1B C6B 117.3(13) . . ?
C5B N1B Zn1 122.4(10) . . ?
C6B N1B Zn1 120.3(10) . . ?
N1B C5B C4B 123.2(14) . . ?
N1B C5B H5B 118.4 . . ?
C4B C5B H5B 118.4 . . ?
C3B C4B C5B 120.3(14) . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B H4B 119.8 . . ?
C4B C3B C7B 116.6(13) . . ?
C4B C3B C2B 120.1(14) . . ?
C7B C3B C2B 123.2(14) . . ?
C3B C7B C6B 118.5(14) . . ?
C3B C7B H7B1 120.7 . . ?
C6B C7B H7B1 120.7 . . ?
N1B C6B C7B 123.7(14) . . ?
N1B C6B H6B 118.1 . . ?
C7B C6B H6B 118.1 . . ?
C2B C1B C1 124.0(18) . . ?
C2B C1B H1B 118.0 . . ?
C1 C1B H1B 118.0 . . ?
C1B C2B C3B 125.1(17) . . ?
C1B C2B H2B 117.4 . . ?
C3B C2B H2B 117.4 . . ?
C6C N1C C5C 116.3(15) . . ?
C6C N1C Zn2 120.1(12) . . ?
C5C N1C Zn2 123.6(12) . . ?
N1C C5C C4C 122.7(16) . . ?
N1C C5C H5C 118.6 . . ?
C4C C5C H5C 118.6 . . ?
C3C C4C C5C 120.2(15) . . ?
C3C C4C H4C 119.9 . . ?
C5C C4C H4C 119.9 . . ?
C7C C3C C4C 116.8(14) . . ?
C7C C3C C2C 120.2(17) . . ?
C4C C3C C2C 122.7(16) . . ?
C3C C7C C6C 116.2(15) . . ?
C3C C7C H7C1 121.9 . . ?
C6C C7C H7C1 121.9 . . ?
N1C C6C C7C 127.1(16) . . ?
N1C C6C H6C 116.4 . . ?
C7C C6C H6C 116.4 . . ?
C2C C1C C13 126(2) . . ?
C2C C1C H1C 116.9 . . ?
C13 C1C H1C 116.9 . . ?
C1C C2C C3C 128(2) . . ?
C1C C2C H2C 116.0 . . ?
C3C C2C H2C 116.0 . . ?
C6E N1E C5E 118.1(14) . . ?
C6E N1E Zn3 119.6(11) . . ?
C5E N1E Zn3 122.3(11) . . ?
N1E C5E C4E 123.5(15) . . ?
N1E C5E H5E 118.3 . . ?
C4E C5E H5E 118.3 . . ?
C3E C4E C5E 118.4(14) . . ?
C3E C4E H4E 120.8 . . ?
C5E C4E H4E 120.8 . . ?
C7E C3E C4E 117.5(13) . . ?
C7E C3E C2E 126.5(15) . . ?
C4E C3E C2E 116.0(14) . . ?
C3E C7E C6E 118.7(14) . . ?
C3E C7E H7E 120.6 . . ?
C6E C7E H7E 120.6 . . ?
N1E C6E C7E 123.6(14) . . ?
N1E C6E H6E 118.2 . . ?
C7E C6E H6E 118.2 . . ?
C5 C1E C2E 120.6(17) . . ?
C5 C1E H1E 119.7 . . ?
C2E C1E H1E 119.7 . . ?
C3E C2E C1E 122.2(17) . . ?
C3E C2E H2E 118.9 . . ?
C1E C2E H2E 118.9 . . ?
C6F N1F C5F 117.0(16) . . ?
C6F N1F Zn3 121.9(13) . . ?
C5F N1F Zn3 121.0(14) . . ?
N1F C5F C4F 124.8(17) . . ?
N1F C5F H5F 117.6 . . ?
C4F C5F H5F 117.6 . . ?
C3F C4F C5F 117.9(16) . . ?
C3F C4F H4F 121.0 . . ?
C5F C4F H4F 121.0 . . ?
C7F C3F C4F 116.6(15) . . ?
C7F C3F C2F 123.7(17) . . ?
C4F C3F C2F 119.5(18) . . ?
C3F C7F C6F 120.2(16) . . ?
C3F C7F H7F 119.9 . . ?
C6F C7F H7F 119.9 . . ?
N1F C6F C7F 122.7(17) . . ?
N1F C6F H6F 118.6 . . ?
C7F C6F H6F 118.6 . . ?
C2F C1F C15 131(3) . . ?
C2F C1F H1F 114.3 . . ?
C15 C1F H1F 114.3 . . ?
C1F C2F C3F 131(2) . . ?
C1F C2F H2F 114.6 . . ?
C3F C2F H2F 114.6 . . ?
C8 C1G C2G 122(4) . . ?
C8 C1G H1G 119.0 . . ?
C2G C1G H1G 119.0 . . ?
C9 C2G C1G 122(4) . . ?
C9 C2G H2G 119.0 . . ?
C1G C2G H2G 119.0 . . ?
C4G C3G C9 116(3) . . ?
C3G C4G C8 123(3) . . ?
C3G C4G H4G 118.3 . . ?
C8 C4G H4G 118.3 . . ?
C8 C1I C2I 119(3) . . ?
C8 C1I H1I 120.3 . . ?
C2I C1I H1I 120.3 . . ?
C9 C2I C1I 121(3) . . ?
C9 C2I H2I 119.3 . . ?
C1I C2I H2I 119.3 . . ?
C4I C3I C9 118(3) . . ?
C4I C3I H3I 121.2 . . ?
C9 C3I H3I 121.2 . . ?
C3I C4I C8 121(3) . . ?
C3I C4I H4I 119.4 . . ?
C8 C4I H4I 119.4 . . ?
C8 C1H C2H 125(5) . . ?
C8 C1H H1H 117.7 . . ?
C2H C1H H1H 117.7 . . ?
C9 C2H C1H 118(5) . . ?
C9 C2H H2H 120.9 . . ?
C1H C2H H2H 120.9 . . ?
C4H C3H C9 113(4) . . ?
C4H C3H H3H 123.6 . . ?
C9 C3H H3H 123.6 . . ?
C8 C4H C3H 130(5) . . ?
C8 C4H H4H 114.8 . . ?
C3H C4H H4H 114.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4A H4A O1C 0.95 2.63 3.31(2) 129.0 1_565
C4B H4B O1C 0.95 2.54 3.044(19) 113.3 1_565

_refine_diff_density_max         1.879
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.172


####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1429643'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            9
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H48 N2 O3 Zn'
_chemical_formula_weight         646.15

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.61640(10)
_cell_length_b                   18.4537(2)
_cell_length_c                   15.3934(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.5380(10)
_cell_angle_gamma                90
_cell_volume                     3484.30(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    1.262
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6518
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-DUO diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52351
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.803
_diffrn_reflns_theta_max         68.383
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6325
_reflns_number_gt                5329
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.7951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6325
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_restrained_S_all      0.854
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.79509(2) 0.94028(2) 0.75553(2) 0.02368(11) Uani 1 1 d . . . . .
O1 O 0.69644(11) 0.98749(7) 0.64949(9) 0.0279(3) Uani 1 1 d . . . . .
O2 O 0.70429(10) 1.00563(7) 0.82246(9) 0.0242(3) Uani 1 1 d . . . . .
O3 O 0.90949(11) 0.88557(7) 0.70357(9) 0.0285(3) Uani 1 1 d . . . . .
O4 O 0.92741(11) 0.99969(7) 0.80992(10) 0.0313(3) Uani 1 1 d . . . . .
N1 N 0.73794(12) 0.84593(8) 0.79734(10) 0.0225(3) Uani 1 1 d . . . . .
C1 C 0.63718(15) 1.03749(10) 0.67233(13) 0.0251(4) Uani 1 1 d . . . . .
C2 C 0.64439(15) 1.04908(9) 0.76762(13) 0.0215(4) Uani 1 1 d . . . . .
C3 C 0.58613(14) 1.10894(9) 0.79536(13) 0.0237(4) Uani 1 1 d . . . . .
C4 C 0.52163(15) 1.14945(10) 0.72905(14) 0.0284(4) Uani 1 1 d . . . . .
H4 H 0.4821 1.1886 0.7463 0.034 Uiso 1 1 calc R U . . .
C5 C 0.50958(16) 1.13693(11) 0.63555(14) 0.0313(4) Uani 1 1 d . . . . .
C11 C 0.43394(19) 1.18715(12) 0.56959(16) 0.0392(5) Uani 1 1 d . . . . .
C12 C 0.4289(3) 1.16656(16) 0.47257(19) 0.0777(11) Uani 1 1 d . . . . .
H12A H 0.5029 1.1657 0.4626 0.116 Uiso 1 1 calc R U . . .
H12B H 0.3849 1.2023 0.4326 0.116 Uiso 1 1 calc R U . . .
H12C H 0.3959 1.1185 0.4602 0.116 Uiso 1 1 calc R U . . .
C13 C 0.4765(2) 1.26491(12) 0.58377(17) 0.0453(6) Uani 1 1 d . . . . .
H13A H 0.4776 1.2802 0.6450 0.068 Uiso 1 1 calc R U . . .
H13B H 0.4286 1.2971 0.5414 0.068 Uiso 1 1 calc R U . . .
H13C H 0.5504 1.2672 0.5741 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3197(2) 1.18326(18) 0.5873(3) 0.0753(11) Uani 1 1 d . . . . .
H14A H 0.2958 1.1326 0.5851 0.113 Uiso 1 1 calc R U . . .
H14B H 0.2689 1.2113 0.5417 0.113 Uiso 1 1 calc R U . . .
H14C H 0.3212 1.2034 0.6465 0.113 Uiso 1 1 calc R U . . .
C6 C 0.56725(17) 1.08147(11) 0.60820(14) 0.0305(4) Uani 1 1 d . . . . .
H6 H 0.5601 1.0727 0.5463 0.037 Uiso 1 1 calc R U . . .
C7 C 0.60089(16) 1.12500(10) 0.89442(13) 0.0266(4) Uani 1 1 d . . . . .
C8 C 0.72206(17) 1.13796(11) 0.93832(14) 0.0325(4) Uani 1 1 d . . . . .
H8A H 0.7651 1.0965 0.9265 0.049 Uiso 1 1 calc R U . . .
H8B H 0.7314 1.1437 1.0030 0.049 Uiso 1 1 calc R U . . .
H8C H 0.7469 1.1820 0.9135 0.049 Uiso 1 1 calc R U . . .
C10 C 0.53818(19) 1.19316(11) 0.91119(16) 0.0373(5) Uani 1 1 d . . . . .
H10A H 0.5647 1.2352 0.8836 0.056 Uiso 1 1 calc R U . . .
H10B H 0.5497 1.2012 0.9757 0.056 Uiso 1 1 calc R U . . .
H10C H 0.4602 1.1864 0.8850 0.056 Uiso 1 1 calc R U . . .
C9 C 0.55907(19) 1.06020(11) 0.94046(16) 0.0353(5) Uani 1 1 d . . . . .
H9A H 0.4825 1.0509 0.9115 0.053 Uiso 1 1 calc R U . . .
H9B H 0.5656 1.0715 1.0037 0.053 Uiso 1 1 calc R U . . .
H9C H 0.6026 1.0171 0.9354 0.053 Uiso 1 1 calc R U . . .
C33 C 0.68320(16) 0.84436(10) 0.86212(13) 0.0275(4) Uani 1 1 d . . . . .
H33 H 0.6677 0.8889 0.8875 0.033 Uiso 1 1 calc R U . . .
C32 C 0.64838(16) 0.78101(10) 0.89355(14) 0.0282(4) Uani 1 1 d . . . . .
H32 H 0.6110 0.7824 0.9404 0.034 Uiso 1 1 calc R U . . .
C31 C 0.66789(15) 0.71497(10) 0.85680(13) 0.0242(4) Uani 1 1 d . . . . .
C30 C 0.72312(16) 0.71722(10) 0.78844(14) 0.0281(4) Uani 1 1 d . . . . .
H30 H 0.7376 0.6736 0.7605 0.034 Uiso 1 1 calc R U . . .
C29 C 0.75667(16) 0.78243(10) 0.76140(13) 0.0261(4) Uani 1 1 d . . . . .
H29 H 0.7949 0.7826 0.7151 0.031 Uiso 1 1 calc R U . . .
C34 C 0.63526(17) 0.64495(10) 0.88668(13) 0.0280(4) Uani 1 1 d . . . . .
H34 H 0.6677 0.6028 0.8687 0.034 Uiso 1 1 calc R U . . .
C35 C 0.56414(16) 0.63542(10) 0.93678(14) 0.0283(4) Uani 1 1 d . . . . .
H35 H 0.5309 0.6776 0.9539 0.034 Uiso 1 1 calc R U . . .
C36 C 0.53232(16) 0.56575(10) 0.96798(14) 0.0269(4) Uani 1 1 d . . . . .
C38 C 0.58949(17) 0.50168(11) 0.96180(14) 0.0295(4) Uani 1 1 d . . . . .
H38 H 0.6510 0.5026 0.9361 0.035 Uiso 1 1 calc R U . . .
C37 C 0.44313(18) 0.56284(11) 1.00708(15) 0.0305(4) Uani 1 1 d . . . . .
H37 H 0.4041 0.6060 1.0124 0.037 Uiso 1 1 calc R U . . .
C16 C 1.01406(15) 0.97834(10) 0.78766(13) 0.0264(4) Uani 1 1 d . . . . .
C15 C 1.00421(16) 0.91413(10) 0.73021(13) 0.0265(4) Uani 1 1 d . . . . .
C20 C 1.09779(17) 0.88634(11) 0.70606(14) 0.0301(4) Uani 1 1 d . . . . .
H20 H 1.0919 0.8439 0.6703 0.036 Uiso 1 1 calc R U . . .
C19 C 1.19619(16) 0.91970(12) 0.73353(14) 0.0296(4) Uani 1 1 d . . . . .
C18 C 1.20344(16) 0.98387(11) 0.78807(14) 0.0311(4) Uani 1 1 d . . . . .
H18 H 1.2725 1.0067 0.8064 0.037 Uiso 1 1 calc R U . . .
C17 C 1.11750(16) 1.01402(10) 0.81512(14) 0.0277(4) Uani 1 1 d . . . . .
C21 C 1.12819(16) 1.08224(11) 0.87326(14) 0.0292(4) Uani 1 1 d . . . . .
C24 C 1.24341(17) 1.11342(12) 0.89170(16) 0.0375(5) Uani 1 1 d . . . . .
H24A H 1.2952 1.0778 0.9247 0.056 Uiso 1 1 calc R U . . .
H24B H 1.2468 1.1577 0.9273 0.056 Uiso 1 1 calc R U . . .
H24C H 1.2622 1.1247 0.8349 0.056 Uiso 1 1 calc R U . . .
C22 C 1.10182(19) 1.06436(12) 0.96305(15) 0.0370(5) Uani 1 1 d . . . . .
H22A H 1.0270 1.0460 0.9528 0.056 Uiso 1 1 calc R U . . .
H22B H 1.1089 1.1083 0.9998 0.056 Uiso 1 1 calc R U . . .
H22C H 1.1527 1.0274 0.9940 0.056 Uiso 1 1 calc R U . . .
C23 C 1.04937(19) 1.14141(11) 0.82531(16) 0.0397(5) Uani 1 1 d . . . . .
H23A H 1.0695 1.1554 0.7699 0.060 Uiso 1 1 calc R U . . .
H23B H 1.0539 1.1838 0.8643 0.060 Uiso 1 1 calc R U . . .
H23C H 0.9747 1.1226 0.8112 0.060 Uiso 1 1 calc R U . . .
C25 C 1.30036(17) 0.89276(13) 0.70885(16) 0.0366(5) Uani 1 1 d . . . . .
C28 C 1.3453(2) 0.95227(15) 0.6575(2) 0.0550(7) Uani 1 1 d . . . . .
H28A H 1.4134 0.9356 0.6438 0.083 Uiso 1 1 calc R U . . .
H28B H 1.3595 0.9962 0.6942 0.083 Uiso 1 1 calc R U . . .
H28C H 1.2919 0.9630 0.6017 0.083 Uiso 1 1 calc R U . . .
C27 C 1.3852(2) 0.87425(18) 0.7944(2) 0.0621(8) Uani 1 1 d . . . . .
H27A H 1.3591 0.8334 0.8245 0.093 Uiso 1 1 calc R U . . .
H27B H 1.3968 0.9164 0.8342 0.093 Uiso 1 1 calc R U . . .
H27C H 1.4540 0.8610 0.7795 0.093 Uiso 1 1 calc R U . . .
C26 C 1.2797(2) 0.82519(14) 0.64999(18) 0.0467(6) Uani 1 1 d . . . . .
H26A H 1.2501 0.7866 0.6812 0.070 Uiso 1 1 calc R U . . .
H26B H 1.3484 0.8089 0.6372 0.070 Uiso 1 1 calc R U . . .
H26C H 1.2274 0.8366 0.5938 0.070 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 O1 2.0054(14) . ?
Zn1 O4 2.0088(14) . ?
Zn1 N1 2.0452(15) . ?
Zn1 O3 2.0695(13) . ?
Zn1 O2 2.0930(13) . ?
O1 C1 1.287(2) . ?
O2 C2 1.276(2) . ?
O3 C15 1.282(2) . ?
O4 C16 1.282(2) . ?
N1 C33 1.340(3) . ?
N1 C29 1.340(2) . ?
C1 C6 1.416(3) . ?
C1 C2 1.464(3) . ?
C2 C3 1.446(3) . ?
C3 C4 1.369(3) . ?
C3 C7 1.521(3) . ?
C4 C5 1.430(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(3) . ?
C5 C11 1.532(3) . ?
C11 C12 1.528(4) . ?
C11 C13 1.530(3) . ?
C11 C14 1.530(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C6 H6 0.9500 . ?
C7 C8 1.539(3) . ?
C7 C10 1.540(3) . ?
C7 C9 1.545(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C33 C32 1.376(3) . ?
C33 H33 0.9500 . ?
C32 C31 1.390(3) . ?
C32 H32 0.9500 . ?
C31 C30 1.392(3) . ?
C31 C34 1.463(3) . ?
C30 C29 1.372(3) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
C34 C35 1.325(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.461(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(3) . ?
C36 C38 1.400(3) . ?
C38 C37 1.382(3) 3_667 ?
C38 H38 0.9500 . ?
C37 C38 1.382(3) 3_667 ?
C37 H37 0.9500 . ?
C16 C17 1.434(3) . ?
C16 C15 1.466(3) . ?
C15 C20 1.414(3) . ?
C20 C19 1.361(3) . ?
C20 H20 0.9500 . ?
C19 C18 1.442(3) . ?
C19 C25 1.534(3) . ?
C18 C17 1.367(3) . ?
C18 H18 0.9500 . ?
C17 C21 1.532(3) . ?
C21 C24 1.527(3) . ?
C21 C22 1.531(3) . ?
C21 C23 1.543(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C26 1.527(3) . ?
C25 C27 1.529(3) . ?
C25 C28 1.537(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 113.52(6) . . ?
O1 Zn1 N1 115.38(6) . . ?
O4 Zn1 N1 130.79(6) . . ?
O1 Zn1 O3 104.68(6) . . ?
O4 Zn1 O3 80.83(5) . . ?
N1 Zn1 O3 92.03(6) . . ?
O1 Zn1 O2 80.99(5) . . ?
O4 Zn1 O2 88.71(5) . . ?
N1 Zn1 O2 93.54(5) . . ?
O3 Zn1 O2 169.40(5) . . ?
C1 O1 Zn1 112.24(12) . . ?
C2 O2 Zn1 110.13(12) . . ?
C15 O3 Zn1 110.98(12) . . ?
C16 O4 Zn1 113.48(12) . . ?
C33 N1 C29 117.38(16) . . ?
C33 N1 Zn1 122.26(12) . . ?
C29 N1 Zn1 120.34(12) . . ?
O1 C1 C6 121.83(18) . . ?
O1 C1 C2 118.33(17) . . ?
C6 C1 C2 119.83(17) . . ?
O2 C2 C3 123.24(17) . . ?
O2 C2 C1 117.34(16) . . ?
C3 C2 C1 119.41(16) . . ?
C4 C3 C2 116.84(18) . . ?
C4 C3 C7 123.56(17) . . ?
C2 C3 C7 119.57(16) . . ?
C3 C4 C5 124.52(18) . . ?
C3 C4 H4 117.7 . . ?
C5 C4 H4 117.7 . . ?
C6 C5 C4 119.23(18) . . ?
C6 C5 C11 122.6(2) . . ?
C4 C5 C11 118.18(19) . . ?
C12 C11 C13 107.8(2) . . ?
C12 C11 C14 109.7(3) . . ?
C13 C11 C14 109.4(2) . . ?
C12 C11 C5 112.0(2) . . ?
C13 C11 C5 109.25(18) . . ?
C14 C11 C5 108.7(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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C6 C1 120.02(19) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C3 C7 C8 110.27(15) . . ?
C3 C7 C10 112.34(17) . . ?
C8 C7 C10 107.22(17) . . ?
C3 C7 C9 109.53(16) . . ?
C8 C7 C9 109.26(17) . . ?
C10 C7 C9 108.14(16) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C33 C32 122.86(17) . . ?
N1 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C33 C32 C31 120.03(18) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 C30 116.71(17) . . ?
C32 C31 C34 123.85(17) . . ?
C30 C31 C34 119.44(17) . . ?
C29 C30 C31 120.00(18) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
N1 C29 C30 123.01(17) . . ?
N1 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C35 C34 C31 125.40(18) . . ?
C35 C34 H34 117.3 . . ?
C31 C34 H34 117.3 . . ?
C34 C35 C36 125.72(19) . . ?
C34 C35 H35 117.1 . . ?
C36 C35 H35 117.1 . . ?
C37 C36 C38 118.49(18) . . ?
C37 C36 C35 119.14(18) . . ?
C38 C36 C35 122.36(18) . . ?
C37 C38 C36 120.28(19) 3_667 . ?
C37 C38 H38 119.9 3_667 . ?
C36 C38 H38 119.9 . . ?
C38 C37 C36 121.22(18) 3_667 . ?
C38 C37 H37 119.4 3_667 . ?
C36 C37 H37 119.4 . . ?
O4 C16 C17 123.66(18) . . ?
O4 C16 C15 116.90(17) . . ?
C17 C16 C15 119.44(17) . . ?
O3 C15 C20 122.66(18) . . ?
O3 C15 C16 117.77(17) . . ?
C20 C15 C16 119.56(17) . . ?
C19 C20 C15 120.73(19) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C20 C19 C18 118.76(18) . . ?
C20 C19 C25 123.26(19) . . ?
C18 C19 C25 117.98(18) . . ?
C17 C18 C19 124.38(18) . . ?
C17 C18 H18 117.8 . . ?
C19 C18 H18 117.8 . . ?
C18 C17 C16 117.07(18) . . ?
C18 C17 C21 123.00(18) . . ?
C16 C17 C21 119.93(17) . . ?
C24 C21 C22 108.18(17) . . ?
C24 C21 C17 111.59(17) . . ?
C22 C21 C17 110.01(17) . . ?
C24 C21 C23 107.52(17) . . ?
C22 C21 C23 109.41(18) . . ?
C17 C21 C23 110.07(17) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C25 C27 108.5(2) . . ?
C26 C25 C19 111.99(18) . . ?
C27 C25 C19 109.06(19) . . ?
C26 C25 C28 108.1(2) . . ?
C27 C25 C28 109.5(2) . . ?
C19 C25 C28 109.68(19) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C6 175.40(15) . . . . ?
Zn1 O1 C1 C2 -3.8(2) . . . . ?
Zn1 O2 C2 C3 -169.36(13) . . . . ?
Zn1 O2 C2 C1 9.47(19) . . . . ?
O1 C1 C2 O2 -4.3(2) . . . . ?
C6 C1 C2 O2 176.50(17) . . . . ?
O1 C1 C2 C3 174.58(16) . . . . ?
C6 C1 C2 C3 -4.6(3) . . . . ?
O2 C2 C3 C4 -177.58(17) . . . . ?
C1 C2 C3 C4 3.6(2) . . . . ?
O2 C2 C3 C7 3.9(3) . . . . ?
C1 C2 C3 C7 -174.90(16) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C7 C3 C4 C5 177.67(18) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C3 C4 C5 C11 179.90(19) . . . . ?
C6 C5 C11 C12 1.6(3) . . . . ?
C4 C5 C11 C12 -179.5(2) . . . . ?
C6 C5 C11 C13 -117.8(2) . . . . ?
C4 C5 C11 C13 61.1(3) . . . . ?
C6 C5 C11 C14 122.9(3) . . . . ?
C4 C5 C11 C14 -58.2(3) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C11 C5 C6 C1 179.06(19) . . . . ?
O1 C1 C6 C5 -176.52(18) . . . . ?
C2 C1 C6 C5 2.7(3) . . . . ?
C4 C3 C7 C8 -121.39(19) . . . . ?
C2 C3 C7 C8 57.0(2) . . . . ?
C4 C3 C7 C10 -1.8(3) . . . . ?
C2 C3 C7 C10 176.56(16) . . . . ?
C4 C3 C7 C9 118.3(2) . . . . ?
C2 C3 C7 C9 -63.2(2) . . . . ?
C29 N1 C33 C32 1.4(3) . . . . ?
Zn1 N1 C33 C32 -177.13(16) . . . . ?
N1 C33 C32 C31 -1.2(3) . . . . ?
C33 C32 C31 C30 0.0(3) . . . . ?
C33 C32 C31 C34 179.15(19) . . . . ?
C32 C31 C30 C29 0.9(3) . . . . ?
C34 C31 C30 C29 -178.31(19) . . . . ?
C33 N1 C29 C30 -0.4(3) . . . . ?
Zn1 N1 C29 C30 178.10(15) . . . . ?
C31 C30 C29 N1 -0.7(3) . . . . ?
C32 C31 C34 C35 15.6(3) . . . . ?
C30 C31 C34 C35 -165.2(2) . . . . ?
C31 C34 C35 C36 -179.04(19) . . . . ?
C34 C35 C36 C37 -169.0(2) . . . . ?
C34 C35 C36 C38 12.3(3) . . . . ?
C37 C36 C38 C37 0.8(3) . . . 3_667 ?
C35 C36 C38 C37 179.45(19) . . . 3_667 ?
C38 C36 C37 C38 -0.8(4) . . . 3_667 ?
C35 C36 C37 C38 -179.50(19) . . . 3_667 ?
Zn1 O4 C16 C17 177.33(15) . . . . ?
Zn1 O4 C16 C15 -2.1(2) . . . . ?
Zn1 O3 C15 C20 178.65(16) . . . . ?
Zn1 O3 C15 C16 -1.6(2) . . . . ?
O4 C16 C15 O3 2.6(3) . . . . ?
C17 C16 C15 O3 -176.86(17) . . . . ?
O4 C16 C15 C20 -177.67(18) . . . . ?
C17 C16 C15 C20 2.9(3) . . . . ?
O3 C15 C20 C19 177.90(19) . . . . ?
C16 C15 C20 C19 -1.8(3) . . . . ?
C15 C20 C19 C18 0.2(3) . . . . ?
C15 C20 C19 C25 -179.4(2) . . . . ?
C20 C19 C18 C17 0.4(3) . . . . ?
C25 C19 C18 C17 180.0(2) . . . . ?
C19 C18 C17 C16 0.7(3) . . . . ?
C19 C18 C17 C21 179.9(2) . . . . ?
O4 C16 C17 C18 178.32(19) . . . . ?
C15 C16 C17 C18 -2.3(3) . . . . ?
O4 C16 C17 C21 -0.9(3) . . . . ?
C15 C16 C17 C21 178.51(18) . . . . ?
C18 C17 C21 C24 3.2(3) . . . . ?
C16 C17 C21 C24 -177.63(18) . . . . ?
C18 C17 C21 C22 -116.9(2) . . . . ?
C16 C17 C21 C22 62.3(2) . . . . ?
C18 C17 C21 C23 122.5(2) . . . . ?
C16 C17 C21 C23 -58.3(2) . . . . ?
C20 C19 C25 C26 0.4(3) . . . . ?
C18 C19 C25 C26 -179.2(2) . . . . ?
C20 C19 C25 C27 -119.6(3) . . . . ?
C18 C19 C25 C27 60.8(3) . . . . ?
C20 C19 C25 C28 120.4(2) . . . . ?
C18 C19 C25 C28 -59.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C29 H29 O3 0.95 2.42 2.989(2) 118.3 .
C33 H33 O2 0.95 2.46 3.062(2) 120.9 .
C29 H29 O3 0.95 2.42 2.989(2) 118.3 .
C33 H33 O2 0.95 2.46 3.062(2) 120.9 .
C29 H29 O3 0.95 2.42 2.989(2) 118.3 .
C33 H33 O2 0.95 2.46 3.062(2) 120.9 .

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.046

_shelxl_version_number           2014-3

