# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_x1855sqfin
_database_code_depnum_ccdc_archive 'CCDC 1409434'
_audit_update_record             
;
2015-06-29 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61.50 H64.50 N3.50 O13.50 Zn2'
_chemical_formula_weight         1199.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'

_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'
'y, -x, -z'
'-y, x, -z'
'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'

_cell_length_a                   15.6925(3)
_cell_length_b                   15.6925(3)
_cell_length_c                   19.1379(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4712.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3552
_cell_measurement_theta_min      3.0830
_cell_measurement_theta_max      21.6360

_exptl_crystal_description       prism
_exptl_crystal_colour            'fluorescent pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.845
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.551
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      130(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measurement_method       ω-scans
_diffrn_reflns_number            16639
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0627
_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       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.092
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             4162
_reflns_number_gt                3053
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.980

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_structure_solution    
;
 SHELXS-2013
 Program for Crystal Structure Analysis (Release 2013-1)
 G. M. Sheldrick, Institüt für Anorganische Chemie der Universität,
 Tammanstrasse 4, D-3400 Göttingen, Germany.
 G. M. Sheldrick, Acta. Cryst., 2008, A64, 112 - 122 
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0998P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4162
_refine_ls_number_parameters     122
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1603
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.020
_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 0.5000 0.5000 0.07550(4) 0.0374(3) Uani 1 2 d S T P . .
O1 O 0.3973(9) 0.4207(9) 0.0539(9) 0.056(3) Uani 0.5 1 d D . P . .
O2 O 0.4240(8) 0.3992(7) -0.0590(8) 0.044(3) Uani 0.5 1 d D . P . .
O3 O -0.3961(8) 0.4227(9) -0.0564(9) 0.056(3) Uani 0.5 1 d D . P . .
O4 O -0.4241(8) 0.3979(7) 0.0575(9) 0.044(3) Uani 0.5 1 d D . P . .
O5 O 0.5000 0.5000 0.1767(3) 0.090(2) Uani 1 2 d S T P . .
H1O5 H 0.4604 0.5435 0.1938 0.135 Uiso 0.3333 1 calc R U P . .
H2O5 H 0.5575 0.5125 0.1938 0.135 Uiso 0.3333 1 calc R U P . .
H3O5 H 0.4821 0.4439 0.1938 0.135 Uiso 0.3333 1 calc R U P . .
C1 C 0.3790(8) 0.3920(8) -0.0070(7) 0.0490(19) Uiso 0.5 1 d D . P . .
C2 C 0.3014(6) 0.3354(6) -0.0076(7) 0.042(3) Uiso 0.5 1 d D . P . .
C3 C 0.2481(8) 0.3327(9) -0.0633(6) 0.069(4) Uiso 0.5 1 d D . P . .
H3 H 0.2604 0.3665 -0.1033 0.083 Uiso 0.5 1 calc R U P . .
C4 C 0.1768(8) 0.2823(8) -0.0630(7) 0.074(5) Uiso 0.5 1 d D . P . .
H4 H 0.1398 0.2827 -0.1023 0.088 Uiso 0.5 1 calc R U P . .
C5 C 0.1582(6) 0.2315(6) -0.0072(7) 0.044(3) Uiso 0.5 1 d D . P . .
C6 C 0.2128(8) 0.2334(8) 0.0503(7) 0.058(4) Uiso 0.5 1 d D . P . .
H6 H 0.2014 0.1983 0.0896 0.070 Uiso 0.5 1 calc R U P . .
C7 C 0.2826(9) 0.2856(9) 0.0502(7) 0.067(8) Uiso 0.5 1 d D . P . .
H7 H 0.3184 0.2878 0.0902 0.081 Uiso 0.5 1 calc R U P . .
C8 C 0.0783(5) 0.1798(5) -0.0113(6) 0.035(3) Uiso 0.5 1 d D . P . .
C9 C 0.0002(5) 0.2235(5) -0.0133(5) 0.033(3) Uiso 0.5 1 d D . P . .
H9 H 0.0002 0.2839 -0.0166 0.040 Uiso 0.5 1 calc R U P . .
C10 C -0.0772(5) 0.1802(5) -0.0105(5) 0.035(3) Uiso 0.5 1 d D . P . .
C11 C -0.0789(6) 0.0901(6) -0.0082(8) 0.0265(16) Uiso 0.5 1 d D . P . .
C12 C -0.0001(6) 0.0451(4) -0.0090(5) 0.033(2) Uiso 0.5 1 d D . P . .
C13 C 0.0786(6) 0.0898(6) -0.0111(7) 0.0265(16) Uiso 0.5 1 d D . P . .
C14 C 0.1572(7) 0.0438(7) -0.0096(7) 0.041(3) Uiso 0.5 1 d . . P . .
H14 H 0.2095 0.0742 -0.0090 0.049 Uiso 0.5 1 calc R U P . .
C15 C 0.1580(6) -0.0435(6) -0.0090(7) 0.039(3) Uiso 0.5 1 d . . P . .
H15 H 0.2107 -0.0733 -0.0090 0.047 Uiso 0.5 1 calc R U P . .
C16 C -0.1585(6) 0.2314(6) -0.0071(7) 0.044(3) Uiso 0.5 1 d D . P . .
C17 C -0.2115(8) 0.2308(8) 0.0513(6) 0.052(4) Uiso 0.5 1 d D . P . .
H17 H -0.1994 0.1936 0.0892 0.063 Uiso 0.5 1 calc R U P . .
C18 C -0.2815(7) 0.2838(8) 0.0545(6) 0.041(5) Uiso 0.5 1 d D . P . .
H18 H -0.3158 0.2855 0.0953 0.049 Uiso 0.5 1 calc R U P . .
C19 C -0.3015(6) 0.3351(6) -0.0030(8) 0.046(2) Uiso 0.5 1 d D . P . .
C20 C -0.2496(8) 0.3344(9) -0.0613(6) 0.072(5) Uiso 0.5 1 d D . P . .
H20 H -0.2638 0.3680 -0.1009 0.086 Uiso 0.5 1 calc R U P . .
C21 C -0.1770(8) 0.2846(8) -0.0619(6) 0.070(4) Uiso 0.5 1 d D . P . .
H21 H -0.1393 0.2874 -0.1007 0.084 Uiso 0.5 1 calc R U P . .
C22 C -0.3789(7) 0.3912(7) 0.0014(8) 0.0490(19) Uiso 0.5 1 d D . P . .


_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 O5 1.937(6) . ?
Zn1 O2 2.006(12) 3_565 ?
Zn1 O2 2.006(12) 4_655 ?
Zn1 O4 2.026(11) 1_655 ?
Zn1 O4 2.026(11) 2_565 ?
Zn1 O3 2.066(13) 3 ?
Zn1 O3 2.066(13) 4_665 ?
Zn1 O1 2.078(14) 2_665 ?
Zn1 O1 2.078(14) . ?
Zn1 Zn1 2.8896(16) 3_565 ?
O1 O3 0.56(2) 3 ?
O1 C22 1.25(2) 3 ?
O1 C1 1.281(16) . ?
O2 O4 0.567(17) 3 ?
O2 C1 1.227(14) . ?
O2 C22 1.26(2) 3 ?
O2 Zn1 2.006(12) 3_565 ?
O3 O1 0.56(2) 4 ?
O3 C22 1.241(16) . ?
O3 C1 1.39(2) 4 ?
O3 Zn1 2.065(13) 3_465 ?
O4 O2 0.567(17) 4 ?
O4 C1 1.13(2) 4 ?
O4 C22 1.291(15) . ?
O4 Zn1 2.026(11) 1_455 ?
C1 C22 0.30(2) 3 ?
C1 O4 1.13(2) 3 ?
C1 O3 1.39(2) 3 ?
C1 C2 1.506(11) . ?
C1 C19 1.590(15) 3 ?
C2 C19 0.777(11) 3 ?
C2 C18 1.263(15) 3 ?
C2 C3 1.356(13) . ?
C2 C7 1.387(14) . ?
C2 C22 1.570(14) 3 ?
C2 C20 1.955(16) 3 ?
C3 C4 1.370(14) . ?
C3 C17 1.935(18) 3 ?
C4 C5 1.365(14) . ?
C4 C18 1.688(16) 3 ?
C5 C6 1.393(14) . ?
C5 C17 1.452(16) 3 ?
C5 C8 1.496(12) . ?
C5 C16 1.645(12) 3 ?
C6 C7 1.368(14) . ?
C6 C20 1.937(18) 3 ?
C6 C17 1.994(14) 3 ?
C7 C21 1.720(18) 3 ?
C7 C18 2.005(13) 3 ?
C8 C15 0.753(13) 4 ?
C8 C9 1.404(10) . ?
C8 C13 1.413(12) . ?
C8 C11 1.638(14) 3 ?
C8 C14 1.989(13) 4 ?
C9 C10 1.392(10) . ?
C10 C14 0.744(13) 4 ?
C10 C11 1.415(12) . ?
C10 C16 1.508(12) . ?
C10 C13 1.660(14) 4 ?
C10 C15 1.961(13) 4 ?
C11 C13 0.446(16) 4 ?
C11 C14 1.236(13) 4 ?
C11 C12 1.425(11) . ?
C11 C15 1.441(13) 2 ?
C11 C12 1.547(15) 4 ?
C11 C8 1.638(14) 4 ?
C12 C12 1.059(11) 3 ?
C12 C12 1.059(11) 4 ?
C12 C12 1.416(14) 2 ?
C12 C13 1.419(12) . ?
C12 C11 1.546(15) 3 ?
C12 C13 1.551(15) 4 ?
C12 C14 1.921(13) 4 ?
C12 C15 1.929(12) 4 ?
C13 C11 0.446(16) 3 ?
C13 C15 1.264(14) 4 ?
C13 C14 1.430(14) . ?
C13 C12 1.551(15) 3 ?
C13 C10 1.660(14) 3 ?
C14 C15 1.370(14) . ?
C14 C12 1.921(13) 3 ?
C14 C8 1.989(13) 3 ?
C15 C11 1.441(13) 2 ?
C15 C12 1.929(12) 3 ?
C15 C10 1.961(13) 3 ?
C16 C21 1.371(13) . ?
C16 C17 1.394(13) . ?
C16 C6 1.467(16) 4 ?
C16 C5 1.645(12) 4 ?
C17 C18 1.379(13) . ?
C17 C3 1.935(18) 4 ?
C17 C6 1.994(14) 4 ?
C18 C19 1.399(14) . ?
C18 C4 1.688(16) 4 ?
C18 C7 2.005(13) 4 ?
C19 C2 0.777(11) 4 ?
C19 C7 1.248(16) 4 ?
C19 C20 1.381(14) . ?
C19 C22 1.502(11) . ?
C19 C1 1.590(15) 4 ?
C19 C3 1.927(16) 4 ?
C20 C21 1.382(14) . ?
C20 C6 1.937(18) 4 ?
C20 C2 1.955(16) 4 ?
C21 C7 1.720(18) 4 ?
C22 C1 0.30(2) 4 ?
C22 O1 1.25(2) 4 ?
C22 O2 1.26(2) 4 ?
C22 C2 1.570(14) 4 ?

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
O5 Zn1 O2 99.0(5) . 3_565 ?
O5 Zn1 O2 99.0(5) . 4_655 ?
O2 Zn1 O2 161.9(9) 3_565 4_655 ?
O5 Zn1 O4 99.8(5) . 1_655 ?
O2 Zn1 O4 155.1(5) 3_565 1_655 ?
O2 Zn1 O4 16.1(5) 4_655 1_655 ?
O5 Zn1 O4 99.8(5) . 2_565 ?
O2 Zn1 O4 16.1(5) 3_565 2_565 ?
O2 Zn1 O4 155.1(5) 4_655 2_565 ?
O4 Zn1 O4 160.4(9) 1_655 2_565 ?
O5 Zn1 O3 100.2(5) . 3 ?
O2 Zn1 O3 88.8(7) 3_565 3 ?
O2 Zn1 O3 88.0(7) 4_655 3 ?
O4 Zn1 O3 72.0(6) 1_655 3 ?
O4 Zn1 O3 104.4(5) 2_565 3 ?
O5 Zn1 O3 100.2(5) . 4_665 ?
O2 Zn1 O3 88.0(7) 3_565 4_665 ?
O2 Zn1 O3 88.8(7) 4_655 4_665 ?
O4 Zn1 O3 104.4(5) 1_655 4_665 ?
O4 Zn1 O3 72.0(6) 2_565 4_665 ?
O3 Zn1 O3 159.6(10) 3 4_665 ?
O5 Zn1 O1 101.5(5) . 2_665 ?
O2 Zn1 O1 103.0(4) 3_565 2_665 ?
O2 Zn1 O1 73.3(5) 4_655 2_665 ?
O4 Zn1 O1 89.1(7) 1_655 2_665 ?
O4 Zn1 O1 87.1(7) 2_565 2_665 ?
O3 Zn1 O1 153.3(5) 3 2_665 ?
O3 Zn1 O1 15.5(5) 4_665 2_665 ?
O5 Zn1 O1 101.5(5) . . ?
O2 Zn1 O1 73.3(5) 3_565 . ?
O2 Zn1 O1 103.0(4) 4_655 . ?
O4 Zn1 O1 87.1(7) 1_655 . ?
O4 Zn1 O1 89.1(7) 2_565 . ?
O3 Zn1 O1 15.5(5) 3 . ?
O3 Zn1 O1 153.3(5) 4_665 . ?
O1 Zn1 O1 157.0(10) 2_665 . ?
O5 Zn1 Zn1 180.0 . 3_565 ?
O2 Zn1 Zn1 81.0(5) 3_565 3_565 ?
O2 Zn1 Zn1 81.0(5) 4_655 3_565 ?
O4 Zn1 Zn1 80.2(5) 1_655 3_565 ?
O4 Zn1 Zn1 80.2(5) 2_565 3_565 ?
O3 Zn1 Zn1 79.8(5) 3 3_565 ?
O3 Zn1 Zn1 79.8(5) 4_665 3_565 ?
O1 Zn1 Zn1 78.5(5) 2_665 3_565 ?
O1 Zn1 Zn1 78.5(5) . 3_565 ?
O3 O1 C22 76(3) 3 3 ?
O3 O1 C1 90(3) 3 . ?
C22 O1 C1 13.6(11) 3 . ?
O3 O1 Zn1 81(2) 3 . ?
C22 O1 Zn1 122.9(11) 3 . ?
C1 O1 Zn1 124.4(12) . . ?
O4 O2 C1 67(2) 3 . ?
O4 O2 C22 80(2) 3 3 ?
C1 O2 C22 13.8(12) . 3 ?
O4 O2 Zn1 84.0(19) 3 3_565 ?
C1 O2 Zn1 122.9(10) . 3_565 ?
C22 O2 Zn1 125.6(11) 3 3_565 ?
O1 O3 C22 78(3) 4 . ?
O1 O3 C1 67(2) 4 4 ?
C22 O3 C1 11.3(11) . 4 ?
O1 O3 Zn1 84(2) 4 3_465 ?
C22 O3 Zn1 124.3(11) . 3_465 ?
C1 O3 Zn1 118.6(10) 4 3_465 ?
O2 O4 C1 86(2) 4 4 ?
O2 O4 C22 74(2) 4 . ?
C1 O4 C22 12.1(12) 4 . ?
O2 O4 Zn1 79.9(19) 4 1_455 ?
C1 O4 Zn1 128.0(12) 4 1_455 ?
C22 O4 Zn1 121.9(10) . 1_455 ?
C22 C1 O4 116(4) 3 3 ?
C22 C1 O2 89(4) 3 . ?
O4 C1 O2 27.4(9) 3 . ?
C22 C1 O1 77(4) 3 . ?
O4 C1 O1 124.2(11) 3 . ?
O2 C1 O1 125.2(14) . . ?
C22 C1 O3 54(4) 3 3 ?
O4 C1 O3 126.4(13) 3 3 ?
O2 C1 O3 114.7(11) . 3 ?
O1 C1 O3 23.6(9) . 3 ?
C22 C1 C2 97(3) 3 . ?
O4 C1 C2 117.9(13) 3 . ?
O2 C1 C2 120.9(11) . . ?
O1 C1 C2 113.3(11) . . ?
O3 C1 C2 115.6(11) 3 . ?
C22 C1 C19 68(3) 3 3 ?
O4 C1 C19 127.9(14) 3 3 ?
O2 C1 C19 115.5(11) . 3 ?
O1 C1 C19 107.6(12) . 3 ?
O3 C1 C19 98.6(11) 3 3 ?
C2 C1 C19 28.9(4) . 3 ?
C19 C2 C18 82.9(13) 3 3 ?
C19 C2 C3 127.2(15) 3 . ?
C18 C2 C3 44.5(8) 3 . ?
C19 C2 C7 63.3(13) 3 . ?
C18 C2 C7 98.2(8) 3 . ?
C3 C2 C7 118.6(8) . . ?
C19 C2 C1 81.5(11) 3 . ?
C18 C2 C1 125.3(10) 3 . ?
C3 C2 C1 121.6(9) . . ?
C7 C2 C1 119.8(9) . . ?
C19 C2 C22 70.6(10) 3 3 ?
C18 C2 C22 122.7(11) 3 3 ?
C3 C2 C22 128.8(11) . 3 ?
C7 C2 C22 112.1(10) . 3 ?
C1 C2 C22 11.0(9) . 3 ?
C19 C2 C20 34.1(11) 3 3 ?
C18 C2 C20 94.3(8) 3 3 ?
C3 C2 C20 132.3(8) . 3 ?
C7 C2 C20 29.5(7) . 3 ?
C1 C2 C20 100.8(8) . 3 ?
C22 C2 C20 90.6(7) 3 3 ?
C2 C3 C4 121.3(9) . . ?
C2 C3 C17 91.4(8) . 3 ?
C4 C3 C17 47.0(7) . 3 ?
C5 C4 C3 120.9(9) . . ?
C5 C4 C18 97.6(8) . 3 ?
C3 C4 C18 36.1(7) . 3 ?
C4 C5 C6 118.4(8) . . ?
C4 C5 C17 60.2(8) . 3 ?
C6 C5 C17 89.0(7) . 3 ?
C4 C5 C8 117.0(10) . . ?
C6 C5 C8 124.6(10) . . ?
C17 C5 C8 120.6(10) 3 . ?
C4 C5 C16 112.9(9) . 3 ?
C6 C5 C16 57.0(7) . 3 ?
C17 C5 C16 53.0(6) 3 3 ?
C8 C5 C16 102.5(7) . 3 ?
C7 C6 C5 120.2(9) . . ?
C7 C6 C20 29.8(7) . 3 ?
C5 C6 C20 133.9(9) . 3 ?
C7 C6 C17 89.3(8) . 3 ?
C5 C6 C17 46.7(6) . 3 ?
C20 C6 C17 89.4(8) 3 3 ?
C6 C7 C2 120.6(9) . . ?
C6 C7 C21 54.6(8) . 3 ?
C2 C7 C21 131.1(12) . 3 ?
C6 C7 C18 89.4(8) . 3 ?
C2 C7 C18 38.6(6) . 3 ?
C21 C7 C18 95.6(10) 3 3 ?
C15 C8 C9 66.6(11) 4 . ?
C15 C8 C13 63.0(11) 4 . ?
C9 C8 C13 119.4(7) . . ?
C15 C8 C5 145.8(16) 4 . ?
C9 C8 C5 118.0(7) . . ?
C13 C8 C5 122.7(8) . . ?
C15 C8 C11 61.6(11) 4 3 ?
C9 C8 C11 125.2(8) . 3 ?
C13 C8 C11 14.6(6) . 3 ?
C5 C8 C11 114.7(7) . 3 ?
C15 C8 C14 27.9(10) 4 4 ?
C9 C8 C14 41.6(5) . 4 ?
C13 C8 C14 79.8(6) . 4 ?
C5 C8 C14 153.3(8) . 4 ?
C11 C8 C14 83.7(6) 3 4 ?
C10 C9 C8 121.5(7) . . ?
C14 C10 C9 69.0(11) 4 . ?
C14 C10 C11 60.7(11) 4 . ?
C9 C10 C11 120.3(7) . . ?
C14 C10 C16 146.3(13) 4 . ?
C9 C10 C16 118.7(7) . . ?
C11 C10 C16 120.9(7) . . ?
C14 C10 C13 59.2(11) 4 4 ?
C9 C10 C13 125.6(8) . 4 ?
C11 C10 C13 14.0(6) . 4 ?
C16 C10 C13 113.6(7) . 4 ?
C14 C10 C15 30.1(11) 4 4 ?
C9 C10 C15 41.5(5) . 4 ?
C11 C10 C15 80.5(6) . 4 ?
C16 C10 C15 154.6(7) . 4 ?
C13 C10 C15 84.1(6) 4 4 ?
C13 C11 C14 107(2) 4 4 ?
C13 C11 C10 116(2) 4 . ?
C14 C11 C10 31.7(6) 4 . ?
C13 C11 C12 98(3) 4 . ?
C14 C11 C12 92.1(8) 4 . ?
C10 C11 C12 118.6(7) . . ?
C13 C11 C15 58(2) 4 2 ?
C14 C11 C15 145.0(11) 4 2 ?
C10 C11 C15 121.6(9) . 2 ?
C12 C11 C15 119.8(9) . 2 ?
C13 C11 C12 65(2) 4 4 ?
C14 C11 C12 124.6(10) 4 4 ?
C10 C11 C12 156.1(9) . 4 ?
C12 C11 C12 41.5(6) . 4 ?
C15 C11 C12 80.4(7) 2 4 ?
C13 C11 C8 53(2) 4 4 ?
C14 C11 C8 117.7(9) 4 4 ?
C10 C11 C8 98.0(7) . 4 ?
C12 C11 C8 141.8(9) . 4 ?
C15 C11 C8 27.4(5) 2 4 ?
C12 C11 C8 100.3(8) 4 4 ?
C12 C12 C12 83.9(7) 3 4 ?
C12 C12 C12 48.0(3) 3 2 ?
C12 C12 C12 48.0(3) 4 2 ?
C12 C12 C13 76.0(10) 3 . ?
C12 C12 C13 157.0(14) 4 . ?
C12 C12 C13 119.5(10) 2 . ?
C12 C12 C11 155.4(13) 3 . ?
C12 C12 C11 75.4(10) 4 . ?
C12 C12 C11 119.8(10) 2 . ?
C13 C12 C11 120.7(7) . . ?
C12 C12 C11 63.1(9) 3 3 ?
C12 C12 C11 140.5(14) 4 3 ?
C12 C12 C11 110.0(9) 2 3 ?
C13 C12 C11 16.6(6) . 3 ?
C11 C12 C11 128.5(6) . 3 ?
C12 C12 C13 138.9(13) 3 4 ?
C12 C12 C13 62.6(9) 4 4 ?
C12 C12 C13 109.8(9) 2 4 ?
C13 C12 C13 129.0(6) . 4 ?
C11 C12 C13 16.5(7) . 4 ?
C11 C12 C13 131.4(9) 3 4 ?
C12 C12 C14 142.2(13) 3 4 ?
C12 C12 C14 108.3(10) 4 4 ?
C12 C12 C14 156.3(9) 2 4 ?
C13 C12 C14 82.2(5) . 4 ?
C11 C12 C14 40.0(5) . 4 ?
C11 C12 C14 88.5(6) 3 4 ?
C13 C12 C14 47.2(5) 4 4 ?
C12 C12 C15 108.6(10) 3 4 ?
C12 C12 C15 142.5(13) 4 4 ?
C12 C12 C15 156.6(9) 2 4 ?
C13 C12 C15 40.9(5) . 4 ?
C11 C12 C15 81.4(5) . 4 ?
C11 C12 C15 47.4(5) 3 4 ?
C13 C12 C15 88.1(6) 4 4 ?
C14 C12 C15 41.7(4) 4 4 ?
C11 C13 C15 104(2) 3 4 ?
C11 C13 C8 113(2) 3 . ?
C15 C13 C8 32.1(6) 4 . ?
C11 C13 C12 98(2) 3 . ?
C15 C13 C12 91.8(8) 4 . ?
C8 C13 C12 119.4(7) . . ?
C11 C13 C14 56(2) 3 . ?
C15 C13 C14 142.9(11) 4 . ?
C8 C13 C14 120.5(9) . . ?
C12 C13 C14 120.0(9) . . ?
C11 C13 C12 65(2) 3 3 ?
C15 C13 C12 123.1(10) 4 3 ?
C8 C13 C12 155.2(9) . 3 ?
C12 C13 C12 41.5(6) . 3 ?
C14 C13 C12 80.1(8) . 3 ?
C11 C13 C10 50(2) 3 3 ?
C15 C13 C10 116.4(9) 4 3 ?
C8 C13 C10 97.1(7) . 3 ?
C12 C13 C10 140.3(9) . 3 ?
C14 C13 C10 26.5(5) . 3 ?
C12 C13 C10 98.9(8) 3 3 ?
C15 C14 C13 120.9(10) . . ?
C15 C14 C12 69.5(7) . 3 ?
C13 C14 C12 52.7(6) . 3 ?
C15 C14 C8 14.9(6) . 3 ?
C13 C14 C8 130.1(9) . 3 ?
C12 C14 C8 77.4(5) 3 3 ?
C14 C15 C11 120.0(10) . 2 ?
C14 C15 C12 68.8(7) . 3 ?
C11 C15 C12 52.2(6) 2 3 ?
C14 C15 C10 15.8(6) . 3 ?
C11 C15 C10 129.9(8) 2 3 ?
C12 C15 C10 77.7(5) 3 3 ?
C21 C16 C17 119.3(8) . . ?
C21 C16 C6 61.4(8) . 4 ?
C17 C16 C6 88.4(8) . 4 ?
C21 C16 C10 118.1(9) . . ?
C17 C16 C10 122.4(9) . . ?
C6 C16 C10 123.2(9) 4 . ?
C21 C16 C5 113.9(9) . 4 ?
C17 C16 C5 56.4(7) . 4 ?
C6 C16 C5 52.8(6) 4 4 ?
C10 C16 C5 103.0(7) . 4 ?
C18 C17 C16 120.5(8) . . ?
C18 C17 C3 29.2(7) . 4 ?
C16 C17 C3 133.0(9) . 4 ?
C18 C17 C6 89.5(8) . 4 ?
C16 C17 C6 47.3(6) . 4 ?
C3 C17 C6 88.1(7) 4 4 ?
C17 C18 C19 119.4(9) . . ?
C17 C18 C4 53.8(7) . 4 ?
C19 C18 C4 130.3(10) . 4 ?
C17 C18 C7 88.6(8) . 4 ?
C19 C18 C7 38.0(6) . 4 ?
C4 C18 C7 95.0(9) 4 4 ?
C2 C19 C7 83.0(13) 4 4 ?
C2 C19 C20 127.6(16) 4 . ?
C7 C19 C20 44.9(10) 4 . ?
C2 C19 C18 63.7(13) 4 . ?
C7 C19 C18 98.3(8) 4 . ?
C20 C19 C18 119.9(8) . . ?
C2 C19 C22 80.2(11) 4 . ?
C7 C19 C22 126.1(12) 4 . ?
C20 C19 C22 121.8(10) . . ?
C18 C19 C22 118.3(9) . . ?
C2 C19 C1 69.6(10) 4 4 ?
C7 C19 C1 123.4(12) 4 4 ?
C20 C19 C1 128.8(11) . 4 ?
C18 C19 C1 110.8(10) . 4 ?
C22 C19 C1 10.7(9) . 4 ?
C2 C19 C3 34.1(11) 4 4 ?
C7 C19 C3 93.4(9) 4 4 ?
C20 C19 C3 132.5(8) . 4 ?
C18 C19 C3 29.7(7) . 4 ?
C22 C19 C3 99.9(8) . 4 ?
C1 C19 C3 90.0(8) 4 4 ?
C19 C20 C21 119.8(9) . . ?
C19 C20 C6 89.8(8) . 4 ?
C21 C20 C6 48.4(7) . 4 ?
C19 C20 C2 18.4(5) . 4 ?
C21 C20 C2 115.1(8) . 4 ?
C6 C20 C2 75.9(7) 4 4 ?
C16 C21 C20 120.9(9) . . ?
C16 C21 C7 95.7(8) . 4 ?
C20 C21 C7 36.1(7) . 4 ?
C1 C22 O3 115(4) 4 . ?
C1 C22 O1 89(4) 4 4 ?
O3 C22 O1 25.9(10) . 4 ?
C1 C22 O2 77(4) 4 4 ?
O3 C22 O2 124.2(10) . 4 ?
O1 C22 O2 125.3(13) 4 4 ?
C1 C22 O4 52(4) 4 . ?
O3 C22 O4 126.1(13) . . ?
O1 C22 O4 114.2(10) 4 . ?
O2 C22 O4 25.6(8) 4 . ?
C1 C22 C19 101(3) 4 . ?
O3 C22 C19 111.0(11) . . ?
O1 C22 C19 115.0(12) 4 . ?
O2 C22 C19 119.6(13) 4 . ?
O4 C22 C19 122.6(11) . . ?
C1 C22 C2 72(3) 4 4 ?
O3 C22 C2 121.3(13) . 4 ?
O1 C22 C2 111.2(13) 4 4 ?
O2 C22 C2 114.3(13) 4 4 ?
O4 C22 C2 104.4(11) . 4 ?
C19 C22 C2 29.2(5) . 4 ?

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-4






#------------------------------------------------------------------------------#
#                            END OF DATA BLOCK                                 #
#------------------------------------------------------------------------------#


