# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1431844'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H78 N8 O28 Zn3'
_chemical_formula_weight         1651.49

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   I-42d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   28.2219(17)
_cell_length_b                   28.2219(17)
_cell_length_c                   9.7266(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7747.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3424
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7591
_exptl_absorpt_correction_T_max  0.8804
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19329
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.19
_reflns_number_total             3499
_reflns_number_gt                3157
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0950P)²+3.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_number_reflns         3499
_refine_ls_number_parameters     292
_refine_ls_number_restraints     212
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1461
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.005

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.0000 0.7500 0.0238(3) Uani 1 4 d S . 4
Zn2 Zn 0.37941(3) 0.2500 0.1250 0.0276(2) Uani 1 2 d S . 4
O1 O 0.45655(18) 0.05487(16) 0.5112(6) 0.0655(15) Uani 1 1 d . . 4
O2 O 0.51445(13) 0.06124(13) 0.6640(4) 0.0386(10) Uani 1 1 d . . 4
O3 O 0.40542(14) 0.19938(14) 0.2537(5) 0.0443(10) Uani 1 1 d . . 4
O4 O 0.44225(19) 0.26567(16) 0.2861(7) 0.0749(18) Uani 1 1 d . . 4
O5 O 0.70629(13) 0.16301(14) 0.4795(5) 0.0421(10) Uani 1 1 d . . 4
O6 O 0.75537(17) 0.21480(17) 0.5599(7) 0.0754(17) Uani 1 1 d . . 4
H6 H 0.752(4) 0.2500 0.6250 0.090 Uiso 1 2 d S A 4
C1 C 0.48771(18) 0.07823(19) 0.5722(6) 0.0324(13) Uani 1 1 d . . 4
C2 C 0.49495(18) 0.12885(17) 0.5325(5) 0.0270(11) Uani 1 1 d . . 4
C3 C 0.53396(19) 0.15410(19) 0.5838(6) 0.0312(12) Uani 1 1 d . . 4
H3 H 0.5556 0.1389 0.6408 0.037 Uiso 1 1 calc R . 4
C4 C 0.54074(17) 0.20151(18) 0.5506(5) 0.0261(11) Uani 1 1 d . . 4
C5 C 0.50817(18) 0.22366(17) 0.4659(6) 0.0305(12) Uani 1 1 d . . 4
H5 H 0.5117 0.2557 0.4463 0.037 Uiso 1 1 calc R . 4
C6 C 0.47045(19) 0.19900(19) 0.4099(6) 0.0336(13) Uani 1 1 d . . 4
C7 C 0.46371(19) 0.15068(19) 0.4446(6) 0.0310(12) Uani 1 1 d . . 4
H7 H 0.4383 0.1339 0.4082 0.037 Uiso 1 1 calc R . 4
C8 C 0.58489(17) 0.22824(17) 0.5959(5) 0.0252(11) Uani 1 1 d . . 4
C9 C 0.4375(2) 0.2238(2) 0.3108(7) 0.0430(15) Uani 1 1 d . . 4
C10 C 0.62823(19) 0.20690(17) 0.5652(6) 0.0292(11) Uani 1 1 d . . 4
H13 H 0.6278 0.1771 0.5244 0.035 Uiso 1 1 calc R . 4
C11 C 0.67152(18) 0.22723(17) 0.5918(6) 0.0307(12) Uani 1 1 d . . 4
C12 C 0.7139(2) 0.1998(2) 0.5432(6) 0.0334(13) Uani 1 1 d . . 4
N1 N 0.6056(2) 0.0216(2) 0.5224(9) 0.075(2) Uani 1 1 d . B 4
H1A H 0.5786 0.0057 0.5393 0.090 Uiso 1 1 calc R B 4
H1B H 0.6108 0.0412 0.5938 0.090 Uiso 1 1 calc R B 4
C14 C 0.6447(3) -0.0122(4) 0.5135(17) 0.126(5) Uani 1 1 d . B 4
H14A H 0.6358 -0.0379 0.4544 0.189 Uiso 1 1 calc R B 4
H14B H 0.6517 -0.0242 0.6036 0.189 Uiso 1 1 calc R B 4
H14C H 0.6722 0.0034 0.4768 0.189 Uiso 1 1 calc R B 4
C13 C 0.5996(6) 0.0492(4) 0.4012(15) 0.183(9) Uani 1 1 d . B 4
H13A H 0.5749 0.0720 0.4156 0.275 Uiso 1 1 calc R B 4
H13B H 0.5912 0.0288 0.3260 0.275 Uiso 1 1 calc R B 4
H13C H 0.6287 0.0653 0.3801 0.275 Uiso 1 1 calc R B 4
O7 O 0.6332(3) 0.0891(3) 0.7135(10) 0.074(3) Uani 0.611(7) 1 d PDU C 1
N2 N 0.6869(5) 0.1310(5) 0.8448(14) 0.096(3) Uani 0.611(7) 1 d PDU C 1
C15 C 0.6692(6) 0.0975(6) 0.7519(18) 0.103(4) Uani 0.611(7) 1 d PDU C 1
H15A H 0.6934 0.0777 0.7128 0.123 Uiso 0.611(7) 1 d PR C 1
C16 C 0.7342(6) 0.1381(6) 0.874(3) 0.125(5) Uani 0.611(7) 1 d PDU . 1
H16A H 0.7561 0.1207 0.8181 0.187 Uiso 0.611(7) 1 d PR C 1
H16B H 0.7392 0.1714 0.8618 0.187 Uiso 0.611(7) 1 d PR C 1
H16C H 0.7390 0.1300 0.9691 0.187 Uiso 0.611(7) 1 d PR C 1
C17 C 0.6529(8) 0.1576(8) 0.919(2) 0.105(5) Uani 0.611(7) 1 d PDU C 1
H17A H 0.6216 0.1489 0.8905 0.157 Uiso 0.611(7) 1 d PR C 1
H17B H 0.6571 0.1496 1.0144 0.157 Uiso 0.611(7) 1 d PR C 1
H17C H 0.6573 0.1910 0.9071 0.157 Uiso 0.611(7) 1 d PR C 1
O8 O 0.6314(9) 0.1650(9) 0.871(2) 0.122(6) Uani 0.389(7) 1 d PDU . 2
N3 N 0.6241(7) 0.2040(7) 1.0710(16) 0.079(4) Uani 0.389(7) 1 d PDU . 2
C18 C 0.6407(11) 0.1646(10) 0.998(3) 0.106(5) Uani 0.389(7) 1 d PDU . 2
H18A H 0.6572 0.1401 1.0465 0.128 Uiso 0.389(7) 1 d PR C 2
C19 C 0.6263(11) 0.1982(11) 1.217(2) 0.102(5) Uani 0.389(7) 1 d PDU . 2
H19A H 0.6415 0.1680 1.2279 0.153 Uiso 0.389(7) 1 d PR C 2
H19B H 0.6421 0.2212 1.2738 0.153 Uiso 0.389(7) 1 d PR C 2
H19C H 0.5937 0.1958 1.2453 0.153 Uiso 0.389(7) 1 d PR C 2
C20 C 0.6068(10) 0.2451(10) 1.015(3) 0.109(6) Uani 0.389(7) 1 d PDU . 2
H20A H 0.6131 0.2459 0.9178 0.164 Uiso 0.389(7) 1 d PR C 2
H20B H 0.5732 0.2463 1.0299 0.164 Uiso 0.389(7) 1 d PR C 2
H20C H 0.6216 0.2718 1.0583 0.164 Uiso 0.389(7) 1 d PR C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.963(4) 2_655 ?
Zn1 O2 1.963(4) 11_556 ?
Zn1 O2 1.963(4) . ?
Zn1 O2 1.963(4) 12_546 ?
Zn2 O5 1.997(4) 7_564 ?
Zn2 O5 1.997(4) 12_545 ?
Zn2 O3 2.036(4) . ?
Zn2 O3 2.037(4) 14_454 ?
Zn2 O4 2.408(5) 14_454 ?
Zn2 O4 2.408(5) . ?
Zn2 C9 2.549(6) . ?
Zn2 C9 2.549(6) 14_454 ?
O1 C1 1.249(7) . ?
O2 C1 1.264(7) . ?
O3 C9 1.266(8) . ?
O4 C9 1.213(7) . ?
O5 C12 1.228(7) . ?
O5 Zn2 1.997(4) 11 ?
O6 C12 1.255(7) . ?
O6 H6 1.182(11) . ?
C1 C2 1.494(7) . ?
C2 C7 1.374(7) . ?
C2 C3 1.403(7) . ?
C3 C4 1.390(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(7) . ?
C4 C8 1.522(6) . ?
C5 C6 1.383(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.418(8) . ?
C6 C9 1.512(8) . ?
C7 H7 0.9300 . ?
C8 C8 1.353(10) 14_455 ?
C8 C10 1.395(7) . ?
C10 C11 1.374(7) . ?
C10 H13 0.9300 . ?
C11 C11 1.438(10) 14_455 ?
C11 C12 1.501(7) . ?
N1 C13 1.423(15) . ?
N1 C14 1.460(13) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O7 C15 1.108(14) . ?
N2 C16 1.378(15) . ?
N2 C15 1.400(15) . ?
N2 C17 1.416(15) . ?
C15 H15A 0.9600 . ?
C16 C16 0.89(3) 5_656 ?
C16 H16A 0.9600 . ?
C16 H16B 0.9598 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9599 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9599 . ?
O8 C18 1.262(18) . ?
O8 H17A 0.5676 . ?
O8 H17C 1.0934 . ?
N3 C20 1.371(17) . ?
N3 C18 1.402(18) . ?
N3 C19 1.435(17) . ?
C18 H17A 1.2554 . ?
C18 H17B 0.6477 . ?
C18 H17C 1.2454 . ?
C18 H18A 0.9600 . ?
C19 C20 1.70(4) 14_456 ?
C19 H19A 0.9600 . ?
C19 H19B 0.9601 . ?
C19 H19C 0.9600 . ?
C20 C19 1.70(4) 14_456 ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9599 . ?

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 100.45(9) 2_655 11_556 ?
O2 Zn1 O2 129.6(2) 2_655 . ?
O2 Zn1 O2 100.46(9) 11_556 . ?
O2 Zn1 O2 100.46(9) 2_655 12_546 ?
O2 Zn1 O2 129.6(2) 11_556 12_546 ?
O2 Zn1 O2 100.45(9) . 12_546 ?
O5 Zn2 O5 106.3(2) 7_564 12_545 ?
O5 Zn2 O3 109.67(19) 7_564 . ?
O5 Zn2 O3 95.48(17) 12_545 . ?
O5 Zn2 O3 95.49(17) 7_564 14_454 ?
O5 Zn2 O3 109.67(19) 12_545 14_454 ?
O3 Zn2 O3 137.7(2) . 14_454 ?
O5 Zn2 O4 152.42(15) 7_564 14_454 ?
O5 Zn2 O4 89.8(2) 12_545 14_454 ?
O3 Zn2 O4 90.33(18) . 14_454 ?
O3 Zn2 O4 57.53(16) 14_454 14_454 ?
O5 Zn2 O4 89.8(2) 7_564 . ?
O5 Zn2 O4 152.42(15) 12_545 . ?
O3 Zn2 O4 57.54(16) . . ?
O3 Zn2 O4 90.33(18) 14_454 . ?
O4 Zn2 O4 85.1(3) 14_454 . ?
O5 Zn2 C9 101.8(2) 7_564 . ?
O5 Zn2 C9 124.56(19) 12_545 . ?
O3 Zn2 C9 29.44(18) . . ?
O3 Zn2 C9 114.0(2) 14_454 . ?
O4 Zn2 C9 86.2(2) 14_454 . ?
O4 Zn2 C9 28.13(17) . . ?
O5 Zn2 C9 124.56(19) 7_564 14_454 ?
O5 Zn2 C9 101.8(2) 12_545 14_454 ?
O3 Zn2 C9 114.0(2) . 14_454 ?
O3 Zn2 C9 29.44(18) 14_454 14_454 ?
O4 Zn2 C9 28.13(17) 14_454 14_454 ?
O4 Zn2 C9 86.2(2) . 14_454 ?
C9 Zn2 C9 100.0(3) . 14_454 ?
C1 O2 Zn1 120.7(3) . . ?
C9 O3 Zn2 98.3(4) . . ?
C9 O4 Zn2 82.4(4) . . ?
C12 O5 Zn2 131.0(4) . 11 ?
C12 O6 H6 106(6) . . ?
O1 C1 O2 123.8(5) . . ?
O1 C1 C2 118.6(5) . . ?
O2 C1 C2 117.6(5) . . ?
C7 C2 C3 119.8(5) . . ?
C7 C2 C1 120.1(5) . . ?
C3 C2 C1 120.1(5) . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 C8 119.5(4) . . ?
C3 C4 C8 121.5(5) . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 C9 119.4(5) . . ?
C7 C6 C9 121.0(5) . . ?
C2 C7 C6 119.6(5) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C8 C8 C10 118.8(3) 14_455 . ?
C8 C8 C4 124.8(3) 14_455 . ?
C10 C8 C4 116.2(4) . . ?
O4 C9 O3 121.5(6) . . ?
O4 C9 C6 120.6(6) . . ?
O3 C9 C6 117.8(5) . . ?
O4 C9 Zn2 69.4(4) . . ?
O3 C9 Zn2 52.2(3) . . ?
C6 C9 Zn2 169.1(5) . . ?
C11 C10 C8 124.0(4) . . ?
C11 C10 H13 118.0 . . ?
C8 C10 H13 118.0 . . ?
C10 C11 C11 117.2(3) . 14_455 ?
C10 C11 C12 115.7(5) . . ?
C11 C11 C12 127.0(3) 14_455 . ?
O5 C12 O6 120.9(5) . . ?
O5 C12 C11 117.1(5) . . ?
O6 C12 C11 121.9(5) . . ?
C13 N1 C14 113.5(10) . . ?
C13 N1 H1A 108.9 . . ?
C14 N1 H1A 108.9 . . ?
C13 N1 H1B 108.9 . . ?
C14 N1 H1B 108.9 . . ?
H1A N1 H1B 107.7 . . ?
C16 N2 C15 125.2(17) . . ?
C16 N2 C17 118.2(19) . . ?
C15 N2 C17 116.4(16) . . ?
O7 C15 N2 133.6(18) . . ?
O7 C15 H15A 113.2 . . ?
N2 C15 H15A 113.3 . . ?
C16 C16 N2 166(4) 5_656 . ?
C16 C16 H16A 50.5 5_656 . ?
N2 C16 H16A 115.6 . . ?
C16 C16 H16B 81.6 5_656 . ?
N2 C16 H16B 105.0 . . ?
H16A C16 H16B 109.5 . . ?
C16 C16 H16C 80.9 5_656 . ?
N2 C16 H16C 107.6 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 110.0 . . ?
N2 C17 H17B 106.6 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 111.8 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C17 H18A 102.5 . . ?
H17A C17 H18A 105.0 . . ?
H17B C17 H18A 8.2 . . ?
H17C C17 H18A 117.7 . . ?
C18 O8 H17A 76.3 . . ?
C18 O8 H17C 63.4 . . ?
H17A O8 H17C 139.2 . . ?
C20 N3 C18 126(2) . . ?
C20 N3 C19 121(2) . . ?
C18 N3 C19 114(2) . . ?
O8 C18 N3 115(2) . . ?
O8 C18 H17A 26.1 . . ?
N3 C18 H17A 123.9 . . ?
O8 C18 H17B 113.5 . . ?
N3 C18 H17B 129.1 . . ?
H17A C18 H17B 106.5 . . ?
O8 C18 H17C 51.7 . . ?
N3 C18 H17C 90.6 . . ?
H17A C18 H17C 77.6 . . ?
H17B C18 H17C 107.6 . . ?
O8 C18 H18A 126.2 . . ?
N3 C18 H18A 118.9 . . ?
H17A C18 H18A 111.4 . . ?
H17B C18 H18A 19.6 . . ?
H17C C18 H18A 126.9 . . ?
N3 C19 C20 88.8(19) . 14_456 ?
N3 C19 H19A 103.0 . . ?
C20 C19 H19A 165.8 14_456 . ?
N3 C19 H19B 120.6 . . ?
C20 C19 H19B 57.0 14_456 . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 104.3 . . ?
C20 C19 H19C 74.3 14_456 . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C19 130(2) . 14_456 ?
N3 C20 H20A 110.3 . . ?
C19 C20 H20A 91.0 14_456 . ?
N3 C20 H20B 108.7 . . ?
C19 C20 H20B 105.6 14_456 . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.4 . . ?
C19 C20 H20C 22.5 14_456 . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.19
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.076
