# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3t

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H56 N6 O2'
_chemical_formula_sum            'C52 H56 N6 O2'
_chemical_formula_weight         797.03

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'

_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                   13.3440(8)
_cell_length_b                   11.0423(7)
_cell_length_c                   14.6607(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.571(3)
_cell_angle_gamma                90
_cell_volume                     2160.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      5.01
_cell_measurement_theta_max      67.77

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.589
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31623
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.014
_diffrn_reflns_theta_max         68.475
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3923
_reflns_number_gt                3425
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0569P)²+0.7187P] 
 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         3923
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
O1 O 0.30421(7) 0.02447(8) 0.55832(6) 0.0308(2) Uani 1 1 d . . . . .
N1 N 0.82639(10) -0.54031(12) 0.16791(9) 0.0434(3) Uani 1 1 d . . . . .
N2 N 0.66097(8) -0.47478(10) 0.47140(7) 0.0268(2) Uani 1 1 d . . . . .
N3 N 0.55798(9) -0.70443(11) 0.75353(8) 0.0353(3) Uani 1 1 d . . . . .
C1 C 0.78164(13) -0.43225(15) 0.16602(10) 0.0455(4) Uani 1 1 d . . . . .
H1A H 0.7823 -0.3881 0.1104 0.055 Uiso 1 1 calc R U . . .
C2 C 0.73419(12) -0.38033(14) 0.24004(10) 0.0407(4) Uani 1 1 d . . . . .
H2A H 0.7046 -0.3024 0.2347 0.049 Uiso 1 1 calc R U . . .
C3 C 0.73014(10) -0.44307(12) 0.32219(9) 0.0295(3) Uani 1 1 d . . . . .
C4 C 0.77593(10) -0.55594(13) 0.32462(10) 0.0338(3) Uani 1 1 d . . . . .
H4A H 0.7752 -0.6030 0.3788 0.041 Uiso 1 1 calc R U . . .
C5 C 0.82267(11) -0.59921(14) 0.24744(10) 0.0397(3) Uani 1 1 d . . . . .
H5A H 0.8543 -0.6761 0.2512 0.048 Uiso 1 1 calc R U . . .
C6 C 0.67661(9) -0.39503(12) 0.40363(8) 0.0268(3) Uani 1 1 d . . . . .
C7 C 0.64310(9) -0.27579(11) 0.40734(8) 0.0267(3) Uani 1 1 d . . . . .
H7A H 0.6572 -0.2213 0.3590 0.032 Uiso 1 1 calc R U . . .
C8 C 0.58879(9) -0.23717(11) 0.48238(8) 0.0261(3) Uani 1 1 d . . . . .
C9 C 0.57230(9) -0.32023(11) 0.55202(8) 0.0262(3) Uani 1 1 d . . . . .
H9A H 0.5356 -0.2971 0.6044 0.031 Uiso 1 1 calc R U . . .
C10 C 0.60993(9) -0.43723(11) 0.54452(8) 0.0254(3) Uani 1 1 d . . . . .
C11 C 0.61381(11) -0.72756(12) 0.68036(9) 0.0343(3) Uani 1 1 d . . . . .
H11A H 0.6415 -0.8064 0.6745 0.041 Uiso 1 1 calc R U . . .
C12 C 0.63388(10) -0.64412(12) 0.61253(9) 0.0301(3) Uani 1 1 d . . . . .
H12A H 0.6752 -0.6657 0.5627 0.036 Uiso 1 1 calc R U . . .
C13 C 0.59318(9) -0.52849(11) 0.61786(8) 0.0264(3) Uani 1 1 d . . . . .
C14 C 0.53502(10) -0.50310(12) 0.69408(9) 0.0298(3) Uani 1 1 d . . . . .
H14A H 0.5057 -0.4253 0.7015 0.036 Uiso 1 1 calc R U . . .
C15 C 0.52050(11) -0.59250(13) 0.75872(9) 0.0336(3) Uani 1 1 d . . . . .
H15A H 0.4812 -0.5729 0.8103 0.040 Uiso 1 1 calc R U . . .
C16 C 0.54468(10) -0.11404(11) 0.48908(8) 0.0258(3) Uani 1 1 d . . . . .
C17 C 0.44555(10) -0.10311(11) 0.51756(8) 0.0264(3) Uani 1 1 d . . . . .
H17A H 0.4079 -0.1744 0.5292 0.032 Uiso 1 1 calc R U . . .
C18 C 0.40052(10) 0.00884(11) 0.52936(8) 0.0259(3) Uani 1 1 d . . . . .
C19 C 0.24413(10) -0.08102(12) 0.57594(9) 0.0334(3) Uani 1 1 d . . . . .
H19A H 0.2828 -0.1409 0.6121 0.040 Uiso 1 1 calc R U . . .
H19B H 0.2227 -0.1194 0.5179 0.040 Uiso 1 1 calc R U . . .
C20 C 0.15419(11) -0.03822(14) 0.62859(10) 0.0376(3) Uani 1 1 d . . . . .
H20A H 0.1052 -0.1052 0.6329 0.045 Uiso 1 1 calc R U . . .
H20B H 0.1216 0.0292 0.5950 0.045 Uiso 1 1 calc R U . . .
C21 C 0.18237(11) 0.00456(16) 0.72460(11) 0.0429(4) Uani 1 1 d . . . . .
H21A H 0.2102 -0.0651 0.7590 0.051 Uiso 1 1 calc R U . . .
H21B H 0.2361 0.0660 0.7197 0.051 Uiso 1 1 calc R U . . .
C22 C 0.09780(12) 0.05788(18) 0.77827(11) 0.0496(4) Uani 1 1 d . . . . .
H22A H 0.0431 -0.0025 0.7814 0.060 Uiso 1 1 calc R U . . .
H22B H 0.0715 0.1293 0.7450 0.060 Uiso 1 1 calc R U . . .
C23 C 0.12564(12) 0.09623(16) 0.87449(11) 0.0467(4) Uani 1 1 d . . . . .
H23A H 0.1480 0.0239 0.9089 0.056 Uiso 1 1 calc R U . . .
H23B H 0.1830 0.1529 0.8716 0.056 Uiso 1 1 calc R U . . .
C24 C 0.04219(13) 0.15629(18) 0.92624(11) 0.0519(4) Uani 1 1 d . . . . .
H24A H 0.0244 0.2326 0.8945 0.062 Uiso 1 1 calc R U . . .
H24B H -0.0173 0.1028 0.9234 0.062 Uiso 1 1 calc R U . . .
C25 C 0.06378(13) 0.18515(19) 1.02438(12) 0.0556(5) Uani 1 1 d . . . . .
H25A H 0.1208 0.2425 1.0275 0.067 Uiso 1 1 calc R U . . .
H25B H 0.0847 0.1099 1.0559 0.067 Uiso 1 1 calc R U . . .
C26 C -0.02317(15) 0.2391(2) 1.07440(14) 0.0659(5) Uani 1 1 d . . . . .
H26A H -0.0384 0.3193 1.0492 0.099 Uiso 1 1 calc R U . . .
H26B H -0.0060 0.2468 1.1393 0.099 Uiso 1 1 calc R U . . .
H26C H -0.0819 0.1865 1.0673 0.099 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
O1 C18 1.3684(16) . ?
O1 C19 1.4390(16) . ?
N1 C1 1.335(2) . ?
N1 C5 1.336(2) . ?
N2 C10 1.3414(16) . ?
N2 C6 1.3455(17) . ?
N3 C15 1.3358(18) . ?
N3 C11 1.3368(19) . ?
C1 C2 1.386(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.391(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(2) . ?
C3 C6 1.4947(18) . ?
C4 C5 1.383(2) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.3918(18) . ?
C7 C8 1.3905(18) . ?
C7 H7A 0.9500 . ?
C8 C9 1.3915(18) . ?
C8 C16 1.4852(17) . ?
C9 C10 1.3908(18) . ?
C9 H9A 0.9500 . ?
C10 C13 1.4921(17) . ?
C11 C12 1.3838(19) . ?
C11 H11A 0.9500 . ?
C12 C13 1.3900(18) . ?
C12 H12A 0.9500 . ?
C13 C14 1.3954(18) . ?
C14 C15 1.3834(19) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.3964(18) . ?
C16 C18 1.4003(18) 3_656 ?
C17 C18 1.3861(18) . ?
C17 H17A 0.9500 . ?
C18 C16 1.4003(18) 3_656 ?
C19 C20 1.5093(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.528(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.502(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.516(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.507(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.499(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.502(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
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
C18 O1 C19 118.70(10) . . ?
C1 N1 C5 115.64(12) . . ?
C10 N2 C6 118.13(11) . . ?
C15 N3 C11 115.75(12) . . ?
N1 C1 C2 124.15(15) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C1 C2 C3 119.60(14) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4 C3 C2 116.64(12) . . ?
C4 C3 C6 120.79(12) . . ?
C2 C3 C6 122.54(12) . . ?
C5 C4 C3 119.42(13) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 124.53(14) . . ?
N1 C5 H5A 117.7 . . ?
C4 C5 H5A 117.7 . . ?
N2 C6 C7 122.55(11) . . ?
N2 C6 C3 115.88(11) . . ?
C7 C6 C3 121.55(11) . . ?
C8 C7 C6 119.42(12) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 C9 117.77(12) . . ?
C7 C8 C16 122.89(11) . . ?
C9 C8 C16 119.29(11) . . ?
C10 C9 C8 119.63(11) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
N2 C10 C9 122.48(11) . . ?
N2 C10 C13 116.61(11) . . ?
C9 C10 C13 120.90(11) . . ?
N3 C11 C12 124.25(13) . . ?
N3 C11 H11A 117.9 . . ?
C12 C11 H11A 117.9 . . ?
C11 C12 C13 119.52(12) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C14 116.77(12) . . ?
C12 C13 C10 121.23(12) . . ?
C14 C13 C10 122.00(11) . . ?
C15 C14 C13 119.21(12) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
N3 C15 C14 124.49(13) . . ?
N3 C15 H15A 117.8 . . ?
C14 C15 H15A 117.8 . . ?
C17 C16 C18 118.95(12) . 3_656 ?
C17 C16 C8 118.43(11) . . ?
C18 C16 C8 122.59(11) 3_656 . ?
C18 C17 C16 121.84(12) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
O1 C18 C17 124.12(11) . . ?
O1 C18 C16 116.68(11) . 3_656 ?
C17 C18 C16 119.20(12) . 3_656 ?
O1 C19 C20 106.60(11) . . ?
O1 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
O1 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C19 C20 C21 112.22(12) . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 115.11(13) . . ?
C22 C21 H21A 108.5 . . ?
C20 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C20 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 C23 114.75(14) . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 114.58(14) . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C23 116.16(14) . . ?
C25 C24 H24A 108.2 . . ?
C23 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
C23 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
C24 C25 C26 114.27(16) . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
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 . . ?

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.036

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 986027'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sv118

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H56 Cl4 N6 O2 Zn2, 4(H2 O)'
_chemical_formula_sum            'C52 H64 Cl4 N6 O6 Zn2'
_chemical_formula_weight         1141.64

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'
Cl Cl 0.3639 0.7018 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   20.6102(11)
_cell_length_b                   11.5999(6)
_cell_length_c                   23.8198(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.978(3)
_cell_angle_gamma                90
_cell_volume                     5693.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      67.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.169
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39090
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         4.291
_diffrn_reflns_theta_max         68.322
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5115
_reflns_number_gt                4828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0709P)²+27.0587P] 
 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         5115
_refine_ls_number_parameters     382
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1659
_refine_ls_wR_factor_gt          0.1643
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.204
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.21034(3) 0.31846(5) 0.33588(2) 0.03253(19) Uani 1 1 d . . . . .
Cl1 Cl 0.22128(6) 0.14818(10) 0.37734(5) 0.0490(3) Uani 1 1 d . . . . .
Cl2 Cl 0.11474(5) 0.40199(9) 0.31768(4) 0.0415(3) Uani 1 1 d . . . . .
N1 N 0.25631(15) 0.4303(3) 0.38919(12) 0.0307(7) Uani 1 1 d . . . . .
N2 N 0.30964(14) 0.6695(3) 0.55824(12) 0.0265(6) Uani 1 1 d . . . . .
N3 N 0.25621(16) 0.6931(3) 0.76106(13) 0.0318(7) Uani 1 1 d . . . . .
O1 O 0.51269(13) 0.7684(2) 0.47499(12) 0.0364(6) Uani 1 1 d . . . . .
C1 C 0.28624(19) 0.5248(4) 0.37117(16) 0.0348(9) Uani 1 1 d . . . . .
H1A H 0.2903 0.5360 0.3319 0.042 Uiso 1 1 calc R U . . .
C2 C 0.31139(19) 0.6067(4) 0.40705(16) 0.0333(8) Uani 1 1 d . . . . .
H2A H 0.3332 0.6722 0.3926 0.040 Uiso 1 1 calc R U . . .
C3 C 0.30477(17) 0.5933(3) 0.46507(15) 0.0279(8) Uani 1 1 d . . . . .
C4 C 0.27333(19) 0.4948(4) 0.48354(15) 0.0336(8) Uani 1 1 d . . . . .
H4A H 0.2676 0.4821 0.5225 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2506(2) 0.4159(4) 0.44496(16) 0.0360(9) Uani 1 1 d . . . . .
H5A H 0.2300 0.3482 0.4582 0.043 Uiso 1 1 calc R U . . .
C6 C 0.33119(17) 0.6781(3) 0.50573(15) 0.0266(8) Uani 1 1 d . . . . .
C7 C 0.37761(17) 0.7590(3) 0.49041(15) 0.0286(8) Uani 1 1 d . . . . .
H7A H 0.3924 0.7617 0.4529 0.034 Uiso 1 1 calc R U . . .
C8 C 0.40203(17) 0.8352(3) 0.52990(15) 0.0274(8) Uani 1 1 d . . . . .
C9 C 0.37843(18) 0.8289(3) 0.58457(15) 0.0276(8) Uani 1 1 d . . . . .
H9A H 0.3930 0.8812 0.6127 0.033 Uiso 1 1 calc R U . . .
C10 C 0.33310(17) 0.7441(3) 0.59667(14) 0.0267(7) Uani 1 1 d . . . . .
C11 C 0.2368(2) 0.6292(4) 0.71733(17) 0.0439(11) Uani 1 1 d . . . . .
H11A H 0.2051 0.5711 0.7232 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2607(2) 0.6437(4) 0.66388(17) 0.0404(10) Uani 1 1 d . . . . .
H12A H 0.2451 0.5970 0.6338 0.049 Uiso 1 1 calc R U . . .
C13 C 0.30775(18) 0.7271(3) 0.65463(15) 0.0274(8) Uani 1 1 d . . . . .
C14 C 0.32802(19) 0.7932(4) 0.69991(16) 0.0345(9) Uani 1 1 d . . . . .
H14A H 0.3600 0.8513 0.6954 0.041 Uiso 1 1 calc R U . . .
C15 C 0.30102(19) 0.7737(4) 0.75236(15) 0.0345(9) Uani 1 1 d . . . . .
H15A H 0.3152 0.8198 0.7832 0.041 Uiso 1 1 calc R U . . .
C16 C 0.45259(18) 0.9201(3) 0.51474(15) 0.0290(8) Uani 1 1 d . . . . .
C17 C 0.50774(18) 0.8838(3) 0.48527(15) 0.0306(8) Uani 1 1 d . . . . .
C18 C 0.55408(18) 0.9648(3) 0.47071(15) 0.0310(8) Uani 1 1 d . . . . .
H18A H 0.5910 0.9410 0.4504 0.037 Uiso 1 1 calc R U . . .
C19 C 0.5701(2) 0.7251(4) 0.4493(2) 0.0423(10) Uani 1 1 d . . . . .
H19A H 0.6089 0.7455 0.4724 0.051 Uiso 1 1 calc R U . . .
H19B H 0.5749 0.7593 0.4115 0.051 Uiso 1 1 calc R U . . .
C20 C 0.5639(2) 0.5961(4) 0.4448(2) 0.0420(10) Uani 1 1 d . . . . .
H20A H 0.6031 0.5653 0.4266 0.050 Uiso 1 1 calc R U . . .
H20B H 0.5625 0.5633 0.4831 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5051(3) 0.5557(4) 0.4123(2) 0.0549(12) Uani 1 1 d . . . . .
H21A H 0.5029 0.5970 0.3759 0.066 Uiso 1 1 calc R U . A 1
H21B H 0.4658 0.5759 0.4334 0.066 Uiso 1 1 calc R U . A 1
C22 C 0.5050(3) 0.4260(4) 0.4011(3) 0.0584(13) Uani 0.541(11) 1 d . . P B 1
H22A H 0.5228 0.3857 0.4346 0.070 Uiso 0.541(11) 1 calc R U P B 1
H22B H 0.5338 0.4095 0.3693 0.070 Uiso 0.541(11) 1 calc R U P B 1
C23 C 0.4354(4) 0.3773(7) 0.3871(3) 0.039(2) Uani 0.541(11) 1 d . . P B 1
H23A H 0.4068 0.3929 0.4192 0.047 Uiso 0.541(11) 1 calc R U P B 1
H23B H 0.4174 0.4188 0.3541 0.047 Uiso 0.541(11) 1 calc R U P B 1
C24 C 0.4347(8) 0.2487(11) 0.3749(7) 0.076(4) Uani 0.541(11) 1 d . U P B 1
H24A H 0.3892 0.2218 0.3725 0.092 Uiso 0.541(11) 1 calc R U P B 1
H24B H 0.4563 0.2075 0.4065 0.092 Uiso 0.541(11) 1 calc R U P B 1
C25 C 0.4696(9) 0.2176(15) 0.3192(7) 0.098(4) Uani 0.541(11) 1 d . U P B 1
H25A H 0.4484 0.2609 0.2881 0.118 Uiso 0.541(11) 1 calc R U P B 1
H25B H 0.5151 0.2443 0.3222 0.118 Uiso 0.541(11) 1 calc R U P B 1
C26 C 0.4696(8) 0.0933(14) 0.3044(8) 0.113(5) Uani 0.541(11) 1 d . U P B 1
H26A H 0.4799 0.0475 0.3380 0.169 Uiso 0.541(11) 1 calc R U P B 1
H26B H 0.5023 0.0789 0.2758 0.169 Uiso 0.541(11) 1 calc R U P B 1
H26C H 0.4267 0.0714 0.2896 0.169 Uiso 0.541(11) 1 calc R U P B 1
C22' C 0.5050(3) 0.4260(4) 0.4011(3) 0.0584(13) Uani 0.459(11) 1 d . . P B 2
H22C H 0.4878 0.3851 0.4341 0.070 Uiso 0.459(11) 1 calc R U P B 2
H22D H 0.5500 0.3994 0.3954 0.070 Uiso 0.459(11) 1 calc R U P B 2
C23' C 0.4628(10) 0.3964(15) 0.3485(9) 0.103(4) Uani 0.459(11) 1 d . U P B 2
H23C H 0.4181 0.4246 0.3541 0.124 Uiso 0.459(11) 1 calc R U P B 2
H23D H 0.4805 0.4369 0.3155 0.124 Uiso 0.459(11) 1 calc R U P B 2
C24' C 0.4608(12) 0.2660(19) 0.3364(11) 0.105(4) Uani 0.459(11) 1 d . U P B 2
H24C H 0.4425 0.2530 0.2982 0.126 Uiso 0.459(11) 1 calc R U P B 2
H24D H 0.5055 0.2349 0.3375 0.126 Uiso 0.459(11) 1 calc R U P B 2
C25' C 0.4210(14) 0.204(2) 0.3777(12) 0.107(4) Uani 0.459(11) 1 d . U P B 2
H25C H 0.3763 0.2349 0.3768 0.129 Uiso 0.459(11) 1 calc R U P B 2
H25D H 0.4395 0.2158 0.4159 0.129 Uiso 0.459(11) 1 calc R U P B 2
C26' C 0.4191(11) 0.0658(17) 0.3637(9) 0.115(5) Uani 0.459(11) 1 d . U P B 2
H26D H 0.4133 0.0546 0.3232 0.173 Uiso 0.459(11) 1 calc R U P B 2
H26E H 0.3828 0.0301 0.3833 0.173 Uiso 0.459(11) 1 calc R U P B 2
H26F H 0.4599 0.0301 0.3763 0.173 Uiso 0.459(11) 1 calc R U P B 2
O101 O 0.3473(5) 0.5752(10) 0.2462(3) 0.088(3) Uani 0.5 1 d . . P C 1
O102 O 0.3986(4) 0.5797(12) 0.2411(5) 0.124(5) Uani 0.5 1 d . . P D 2
O103 O 0.4409(7) 0.7949(13) 0.3211(5) 0.128(5) Uani 0.5 1 d . . P E 3
O201 O 0.4672(11) 0.630(2) 0.2321(12) 0.114(8) Uani 0.25 1 d . . P F 4
O202 O 0.3916(10) 0.761(2) 0.3241(11) 0.103(7) Uani 0.25 1 d . . P G 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 N3 2.036(3) 6_565 ?
Zn1 N1 2.037(3) . ?
Zn1 Cl1 2.2182(12) . ?
Zn1 Cl2 2.2315(11) . ?
N1 C1 1.333(5) . ?
N1 C5 1.346(5) . ?
N2 C6 1.338(5) . ?
N2 C10 1.343(5) . ?
N3 C15 1.333(5) . ?
N3 C11 1.335(5) . ?
N3 Zn1 2.036(3) 6_566 ?
O1 C17 1.365(5) . ?
O1 C19 1.433(5) . ?
C1 C2 1.374(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.400(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(6) . ?
C3 C6 1.478(5) . ?
C4 C5 1.374(6) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(5) . ?
C7 C8 1.380(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.400(5) . ?
C8 C16 1.483(5) . ?
C9 C10 1.390(5) . ?
C9 H9A 0.9500 . ?
C10 C13 1.497(5) . ?
C11 C12 1.383(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(5) . ?
C14 C15 1.395(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C18 1.386(6) 5_676 ?
C16 C17 1.411(5) . ?
C17 C18 1.388(5) . ?
C18 C16 1.386(6) 5_676 ?
C18 H18A 0.9500 . ?
C19 C20 1.506(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.502(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.527(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.571(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.56(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.48(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23' C24' 1.54(3) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.48(4) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26' 1.63(3) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
O201 O201 1.59(4) 2_655 ?

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
N3 Zn1 N1 111.69(13) 6_565 . ?
N3 Zn1 Cl1 106.61(10) 6_565 . ?
N1 Zn1 Cl1 104.28(10) . . ?
N3 Zn1 Cl2 106.27(10) 6_565 . ?
N1 Zn1 Cl2 104.15(9) . . ?
Cl1 Zn1 Cl2 123.77(5) . . ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Zn1 122.4(3) . . ?
C5 N1 Zn1 119.3(3) . . ?
C6 N2 C10 117.9(3) . . ?
C15 N3 C11 117.9(3) . . ?
C15 N3 Zn1 121.0(3) . 6_566 ?
C11 N3 Zn1 120.6(3) . 6_566 ?
C17 O1 C19 119.1(3) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4 C3 C2 117.3(4) . . ?
C4 C3 C6 120.6(3) . . ?
C2 C3 C6 122.1(3) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
N2 C6 C7 122.4(3) . . ?
N2 C6 C3 116.0(3) . . ?
C7 C6 C3 121.6(3) . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C7 C8 C9 118.2(3) . . ?
C7 C8 C16 120.6(3) . . ?
C9 C8 C16 121.2(3) . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 H9A 120.8 . . ?
C8 C9 H9A 120.8 . . ?
N2 C10 C9 123.3(3) . . ?
N2 C10 C13 114.6(3) . . ?
C9 C10 C13 122.0(3) . . ?
N3 C11 C12 123.0(4) . . ?
N3 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C14 C13 C12 117.7(3) . . ?
C14 C13 C10 122.8(3) . . ?
C12 C13 C10 119.5(3) . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14A 120.4 . . ?
C15 C14 H14A 120.4 . . ?
N3 C15 C14 122.8(4) . . ?
N3 C15 H15A 118.6 . . ?
C14 C15 H15A 118.6 . . ?
C18 C16 C17 119.7(3) 5_676 . ?
C18 C16 C8 120.4(3) 5_676 . ?
C17 C16 C8 119.9(3) . . ?
O1 C17 C18 124.4(3) . . ?
O1 C17 C16 116.5(3) . . ?
C18 C17 C16 119.1(4) . . ?
C16 C18 C17 121.2(3) 5_676 . ?
C16 C18 H18A 119.4 5_676 . ?
C17 C18 H18A 119.4 . . ?
O1 C19 C20 108.0(3) . . ?
O1 C19 H19A 110.1 . . ?
C20 C19 H19A 110.1 . . ?
O1 C19 H19B 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C21 C20 C19 114.4(4) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 C22 113.3(4) . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 112.9(5) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 113.5(8) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 112.7(16) . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 115.3(18) . . ?
C26 C25 H25A 108.4 . . ?
C24 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C24 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
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 . . ?
C24' C23' H23C 109.1 . . ?
C24' C23' H23D 109.1 . . ?
H23C C23' H23D 107.8 . . ?
C25' C24' C23' 112(3) . . ?
C25' C24' H24C 109.3 . . ?
C23' C24' H24C 109.3 . . ?
C25' C24' H24D 109.3 . . ?
C23' C24' H24D 109.3 . . ?
H24C C24' H24D 107.9 . . ?
C24' C25' C26' 111(2) . . ?
C24' C25' H25C 109.5 . . ?
C26' C25' H25C 109.5 . . ?
C24' C25' H25D 109.5 . . ?
C26' C25' H25D 109.5 . . ?
H25C C25' H25D 108.1 . . ?
C25' C26' H26D 109.5 . . ?
C25' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C25' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?



_database_code_depnum_ccdc_archive 'CCDC 986028'
