# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_H4L4
_database_code_depnum_ccdc_archive 'CCDC 2096973'
loop_
_audit_author_name
_audit_author_address
'Patrizia Rossi'
;University of Firenze
Italy
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H46 Cl4 N6 O20'
_chemical_formula_weight         928.51

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'
Cl Cl 0.1484 0.1585 '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                   14.6135(7)
_cell_length_b                   8.3808(4)
_cell_length_c                   31.8150(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.948(4)
_cell_angle_gamma                90
_cell_volume                     3894.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    4191
_cell_measurement_theta_min      4.3520
_cell_measurement_theta_max      26.1550


_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.393
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.73450
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.4547
_diffrn_reflns_number            22179
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         4.213
_diffrn_reflns_theta_max         29.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8976
_reflns_number_gt                5646
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR-2004 (altomare, 1999)'
_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)+(0.0234P)²+15.2015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8976
_refine_ls_number_parameters     593
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1541
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.1911
_refine_ls_wR_factor_gt          0.1695
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_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
Cl1 Cl 0.66321(9) 0.07339(16) 0.32962(4) 0.0287(3) Uani 1 1 d . . . . .
O11 O 0.6912(3) 0.2325(4) 0.32008(12) 0.0386(10) Uani 1 1 d . . . . .
O12 O 0.7174(3) -0.0379(4) 0.30631(12) 0.0377(10) Uani 1 1 d . . . . .
O13 O 0.5687(3) 0.0522(5) 0.31800(12) 0.0407(10) Uani 1 1 d . . . . .
O14 O 0.6779(3) 0.0438(5) 0.37378(11) 0.0406(10) Uani 1 1 d . . . . .
Cl2 Cl 0.41938(9) 0.88488(17) 0.43083(4) 0.0347(3) Uani 1 1 d . . . . .
O21 O 0.4339(3) 0.8638(6) 0.38660(13) 0.0601(14) Uani 1 1 d . . . . .
O22 O 0.4272(3) 0.7337(5) 0.45120(12) 0.0394(10) Uani 1 1 d . . . . .
O23 O 0.3302(3) 0.9495(6) 0.43718(14) 0.0540(12) Uani 1 1 d . . . . .
O24 O 0.4863(3) 0.9917(5) 0.44795(18) 0.0659(15) Uani 1 1 d . . . . .
Cl3 Cl 0.96919(10) 0.81007(18) 0.28567(4) 0.0368(3) Uani 1 1 d . . . . .
O31A O 0.9614(3) 0.8377(5) 0.33000(11) 0.0427(10) Uani 1 1 d . . . . .
O32A_a O 1.0505(6) 0.9023(9) 0.2735(3) 0.042(2) Uani 0.770(19) 1 d . . P A 1
O33A_a O 0.9949(7) 0.6451(7) 0.27917(19) 0.050(2) Uani 0.770(19) 1 d . . P A 1
O34A_a O 0.8916(7) 0.8504(14) 0.2621(3) 0.055(3) Uani 0.770(19) 1 d . . P A 1
O32B_b O 1.039(2) 0.818(8) 0.2647(10) 0.14(2) Uani 0.230(19) 1 d . . P A 2
O33B_b O 0.910(3) 0.671(3) 0.2776(6) 0.080(16) Uani 0.230(19) 1 d . . P A 2
O34B_b O 0.907(2) 0.938(5) 0.2660(10) 0.054(9) Uani 0.230(19) 1 d . . P A 2
Cl4 Cl 0.90487(11) 0.76748(18) 0.47758(4) 0.0407(4) Uani 1 1 d . . . . .
O41 O 0.8961(4) 0.8854(6) 0.50878(13) 0.0743(17) Uani 1 1 d . . . . .
O42 O 0.9173(3) 0.8340(5) 0.43745(13) 0.0553(13) Uani 1 1 d . . . . .
O43 O 0.9864(4) 0.6714(9) 0.4866(2) 0.109(2) Uani 1 1 d . . . . .
O44 O 0.8308(3) 0.6616(5) 0.47708(13) 0.0504(12) Uani 1 1 d . . . . .
O1W O 0.4541(3) 0.5852(6) 0.29867(14) 0.0519(12) Uani 1 1 d D . . . .
H1WA H 0.472(5) 0.680(3) 0.296(2) 0.078 Uiso 1 1 d D U . . .
H1WB H 0.473(5) 0.526(6) 0.2798(17) 0.078 Uiso 1 1 d D U . . .
O2W O 0.9418(3) 0.3112(5) 0.24924(13) 0.0384(10) Uani 1 1 d D . . . .
H2WA H 0.896(3) 0.255(6) 0.244(2) 0.058 Uiso 1 1 d D U . . .
H2WB H 0.933(4) 0.399(4) 0.2377(19) 0.058 Uiso 1 1 d D U . . .
O3W O 0.7223(3) 0.6422(6) 0.26589(13) 0.0468(11) Uani 1 1 d D . . . .
H3WA H 0.775(2) 0.679(8) 0.263(2) 0.070 Uiso 1 1 d D U . . .
H3WB H 0.712(4) 0.570(6) 0.2485(17) 0.070 Uiso 1 1 d D U . . .
O4W O 0.6691(3) -0.0685(6) 0.47505(16) 0.0537(12) Uani 1 1 d D . . . .
H4WA H 0.673(4) -0.044(10) 0.5013(9) 0.081 Uiso 1 1 d D U . . .
H4WB H 0.6109(17) -0.067(9) 0.469(2) 0.081 Uiso 1 1 d D U . . .
N1 N 0.6070(3) 0.4043(5) 0.41183(13) 0.0276(10) Uani 1 1 d . . . . .
N2 N 0.7221(3) 0.5484(6) 0.35125(14) 0.0298(11) Uani 1 1 d . . . . .
H2N1 H 0.724(4) 0.549(7) 0.3237(19) 0.045 Uiso 1 1 d . U . . .
H2N2 H 0.719(4) 0.437(8) 0.3559(18) 0.045 Uiso 1 1 d . U . . .
N3 N 0.8686(3) 0.3252(5) 0.38198(13) 0.0259(10) Uani 1 1 d . . . . .
N4 N 0.7570(3) 0.2034(6) 0.44662(14) 0.0291(10) Uani 1 1 d . . . . .
H4N1 H 0.734(4) 0.108(7) 0.4535(18) 0.044 Uiso 1 1 d . U . . .
H4N2 H 0.739(4) 0.215(7) 0.4185(19) 0.044 Uiso 1 1 d . U . . .
N5 N 0.3877(3) 0.4939(5) 0.37450(14) 0.0284(10) Uani 1 1 d . . . . .
H5N H 0.413(4) 0.534(7) 0.3484(18) 0.043 Uiso 1 1 d . U . . .
N6 N 1.0436(3) 0.2420(6) 0.32217(14) 0.0279(10) Uani 1 1 d . . . . .
H6N H 1.014(4) 0.272(7) 0.3014(18) 0.042 Uiso 1 1 d . U . . .
C1 C 0.6175(4) 0.5775(6) 0.41083(18) 0.0340(13) Uani 1 1 d . . . . .
H1A H 0.6655 0.6090 0.4309 0.041 Uiso 1 1 calc R U . . .
H1B H 0.5610 0.6273 0.4191 0.041 Uiso 1 1 calc R U . . .
C2 C 0.6411(4) 0.6356(7) 0.36778(19) 0.0380(14) Uani 1 1 d . . . . .
H2A H 0.5887 0.6204 0.3486 0.046 Uiso 1 1 calc R U . . .
H2B H 0.6544 0.7489 0.3691 0.046 Uiso 1 1 calc R U . . .
C3 C 0.8110(3) 0.5995(7) 0.36964(16) 0.0309(13) Uani 1 1 d . . . . .
H3A H 0.8069 0.6094 0.3999 0.037 Uiso 1 1 calc R U . . .
H3B H 0.8272 0.7030 0.3584 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8836(4) 0.4790(7) 0.35947(17) 0.0327(13) Uani 1 1 d . . . . .
H4A H 0.8824 0.4599 0.3294 0.039 Uiso 1 1 calc R U . . .
H4B H 0.9434 0.5212 0.3676 0.039 Uiso 1 1 calc R U . . .
C5 C 0.9003(4) 0.3338(7) 0.42635(16) 0.0342(13) Uani 1 1 d . . . . .
H5A H 0.8841 0.4369 0.4378 0.041 Uiso 1 1 calc R U . . .
H5B H 0.9664 0.3241 0.4281 0.041 Uiso 1 1 calc R U . . .
C6 C 0.8587(4) 0.2049(7) 0.45199(17) 0.0352(13) Uani 1 1 d . . . . .
H6A H 0.8829 0.1024 0.4436 0.042 Uiso 1 1 calc R U . . .
H6B H 0.8756 0.2212 0.4814 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7097(4) 0.3258(7) 0.47115(16) 0.0333(13) Uani 1 1 d . . . . .
H7A H 0.7417 0.4267 0.4690 0.040 Uiso 1 1 calc R U . . .
H7B H 0.7108 0.2950 0.5006 0.040 Uiso 1 1 calc R U . . .
C8 C 0.6124(4) 0.3463(7) 0.45569(16) 0.0318(13) Uani 1 1 d . . . . .
H8A H 0.5807 0.2450 0.4574 0.038 Uiso 1 1 calc R U . . .
H8B H 0.5820 0.4218 0.4736 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5281(3) 0.3418(6) 0.38797(16) 0.0286(12) Uani 1 1 d . . . . .
H9A H 0.5298 0.2263 0.3899 0.034 Uiso 1 1 calc R U . . .
H9B H 0.5350 0.3696 0.3587 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4342(4) 0.3964(6) 0.40056(16) 0.0279(12) Uani 1 1 d . . . . .
C11 C 0.3913(4) 0.3424(7) 0.43671(16) 0.0305(13) Uani 1 1 d . . . . .
H11 H 0.4222 0.2741 0.4553 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3045(4) 0.3901(7) 0.44453(17) 0.0326(13) Uani 1 1 d . . . . .
H12 H 0.2764 0.3528 0.4684 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2566(4) 0.4942(7) 0.41727(16) 0.0303(12) Uani 1 1 d . . . . .
C14 C 0.1668(4) 0.5514(7) 0.42411(18) 0.0339(13) Uani 1 1 d . . . . .
H14 H 0.1361 0.5189 0.4478 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1256(4) 0.6535(7) 0.3962(2) 0.0418(15) Uani 1 1 d . . . . .
H15 H 0.0674 0.6922 0.4012 0.050 Uiso 1 1 calc R U . . .
C16 C 0.1704(4) 0.7014(8) 0.35957(19) 0.0401(15) Uani 1 1 d . . . . .
H16 H 0.1408 0.7695 0.3405 0.048 Uiso 1 1 calc R U . . .
C17 C 0.2559(4) 0.6492(7) 0.35202(17) 0.0356(14) Uani 1 1 d . . . . .
H17 H 0.2851 0.6811 0.3279 0.043 Uiso 1 1 calc R U . . .
C18 C 0.2999(3) 0.5468(7) 0.38087(16) 0.0289(12) Uani 1 1 d . . . . .
C19 C 0.9037(3) 0.1867(6) 0.35912(16) 0.0279(12) Uani 1 1 d . . . . .
H19A H 0.8764 0.1872 0.3309 0.034 Uiso 1 1 calc R U . . .
H19B H 0.8833 0.0904 0.3729 0.034 Uiso 1 1 calc R U . . .
C20 C 1.0063(4) 0.1792(6) 0.35594(16) 0.0277(12) Uani 1 1 d . . . . .
C21 C 1.0633(4) 0.1064(7) 0.38663(17) 0.0318(13) Uani 1 1 d . . . . .
H21 H 1.0384 0.0638 0.4107 0.038 Uiso 1 1 calc R U . . .
C22 C 1.1551(4) 0.0980(7) 0.38118(18) 0.0353(13) Uani 1 1 d . . . . .
H22 H 1.1927 0.0509 0.4019 0.042 Uiso 1 1 calc R U . . .
C23 C 1.1942(3) 0.1597(7) 0.34456(16) 0.0287(12) Uani 1 1 d . . . . .
C24 C 1.2879(4) 0.1458(7) 0.33575(18) 0.0369(14) Uani 1 1 d . . . . .
H24 H 1.3277 0.0928 0.3545 0.044 Uiso 1 1 calc R U . . .
C25 C 1.3204(4) 0.2108(8) 0.29946(19) 0.0426(15) Uani 1 1 d . . . . .
H25 H 1.3820 0.2005 0.2935 0.051 Uiso 1 1 calc R U . . .
C26 C 1.2614(4) 0.2922(8) 0.27149(17) 0.0416(15) Uani 1 1 d . . . . .
H26 H 1.2847 0.3366 0.2473 0.050 Uiso 1 1 calc R U . . .
C27 C 1.1696(4) 0.3087(8) 0.27872(17) 0.0386(14) Uani 1 1 d . . . . .
H27 H 1.1311 0.3644 0.2601 0.046 Uiso 1 1 calc R U . . .
C28 C 1.1358(3) 0.2385(7) 0.31528(16) 0.0275(12) 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
Cl1 O13 1.429(4) . ?
Cl1 O11 1.430(4) . ?
Cl1 O14 1.436(4) . ?
Cl1 O12 1.444(4) . ?
Cl2 O24 1.420(4) . ?
Cl2 O22 1.426(4) . ?
Cl2 O23 1.432(4) . ?
Cl2 O21 1.441(4) . ?
Cl3 O32B_b 1.23(3) . ?
Cl3 O34A_a 1.380(10) . ?
Cl3 O31A 1.438(4) . ?
Cl3 O33A_a 1.450(6) . ?
Cl3 O32A_a 1.480(8) . ?
Cl3 O33B_b 1.47(3) . ?
Cl3 O34B_b 1.52(3) . ?
Cl4 O44 1.399(4) . ?
Cl4 O41 1.410(5) . ?
Cl4 O42 1.410(4) . ?
Cl4 O43 1.458(6) . ?
N1 C9 1.456(6) . ?
N1 C1 1.461(6) . ?
N1 C8 1.477(6) . ?
N2 C3 1.470(7) . ?
N2 C2 1.502(7) . ?
N3 C19 1.471(6) . ?
N3 C5 1.472(6) . ?
N3 C4 1.494(7) . ?
N4 C7 1.476(6) . ?
N4 C6 1.491(7) . ?
N5 C10 1.333(7) . ?
N5 C18 1.379(6) . ?
N6 C20 1.330(6) . ?
N6 C28 1.374(6) . ?
C1 C2 1.504(7) . ?
C3 C4 1.509(7) . ?
C5 C6 1.495(7) . ?
C7 C8 1.497(7) . ?
C9 C10 1.513(7) . ?
C10 C11 1.404(7) . ?
C11 C12 1.360(7) . ?
C12 C13 1.401(8) . ?
C13 C18 1.409(7) . ?
C13 C14 1.421(7) . ?
C14 C15 1.359(8) . ?
C15 C16 1.414(8) . ?
C16 C17 1.353(8) . ?
C17 C18 1.397(8) . ?
C19 C20 1.508(7) . ?
C20 C21 1.402(7) . ?
C21 C22 1.361(7) . ?
C22 C23 1.413(7) . ?
C23 C28 1.406(7) . ?
C23 C24 1.412(7) . ?
C24 C25 1.375(8) . ?
C25 C26 1.396(8) . ?
C26 C27 1.375(7) . ?
C27 C28 1.407(7) . ?

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
O13 Cl1 O11 110.0(3) . . ?
O13 Cl1 O14 110.1(2) . . ?
O11 Cl1 O14 109.5(2) . . ?
O13 Cl1 O12 109.2(2) . . ?
O11 Cl1 O12 109.1(2) . . ?
O14 Cl1 O12 108.9(2) . . ?
O24 Cl2 O22 110.0(3) . . ?
O24 Cl2 O23 109.0(3) . . ?
O22 Cl2 O23 109.3(3) . . ?
O24 Cl2 O21 109.2(3) . . ?
O22 Cl2 O21 108.8(3) . . ?
O23 Cl2 O21 110.4(3) . . ?
O32B_b Cl3 O31A 128.0(15) . . ?
O34A_a Cl3 O31A 113.7(5) . . ?
O34A_a Cl3 O33A_a 111.6(5) . . ?
O31A Cl3 O33A_a 108.9(3) . . ?
O34A_a Cl3 O32A_a 112.5(6) . . ?
O31A Cl3 O32A_a 105.3(4) . . ?
O33A_a Cl3 O32A_a 104.3(4) . . ?
O32B_b Cl3 O33B_b 116(2) . . ?
O31A Cl3 O33B_b 103.5(9) . . ?
O32B_b Cl3 O34B_b 103(3) . . ?
O31A Cl3 O34B_b 102.9(13) . . ?
O33B_b Cl3 O34B_b 98.6(16) . . ?
O44 Cl4 O41 111.3(3) . . ?
O44 Cl4 O42 111.3(3) . . ?
O41 Cl4 O42 112.2(3) . . ?
O44 Cl4 O43 106.2(4) . . ?
O41 Cl4 O43 110.0(4) . . ?
O42 Cl4 O43 105.5(4) . . ?
C9 N1 C1 115.3(4) . . ?
C9 N1 C8 113.0(4) . . ?
C1 N1 C8 110.2(4) . . ?
C3 N2 C2 114.6(4) . . ?
C19 N3 C5 114.2(4) . . ?
C19 N3 C4 112.6(4) . . ?
C5 N3 C4 111.7(4) . . ?
C7 N4 C6 114.6(4) . . ?
C10 N5 C18 124.2(4) . . ?
C20 N6 C28 123.5(5) . . ?
N1 C1 C2 111.6(5) . . ?
N2 C2 C1 111.7(4) . . ?
N2 C3 C4 109.8(4) . . ?
N3 C4 C3 111.0(4) . . ?
N3 C5 C6 111.6(5) . . ?
N4 C6 C5 111.4(5) . . ?
N4 C7 C8 111.3(5) . . ?
N1 C8 C7 111.6(4) . . ?
N1 C9 C10 117.5(4) . . ?
N5 C10 C11 118.3(5) . . ?
N5 C10 C9 117.9(4) . . ?
C11 C10 C9 123.7(5) . . ?
C12 C11 C10 120.1(5) . . ?
C11 C12 C13 121.2(5) . . ?
C12 C13 C18 118.4(5) . . ?
C12 C13 C14 124.0(5) . . ?
C18 C13 C14 117.6(5) . . ?
C15 C14 C13 120.2(5) . . ?
C14 C15 C16 120.7(5) . . ?
C17 C16 C15 120.7(6) . . ?
C16 C17 C18 119.3(5) . . ?
N5 C18 C17 120.7(5) . . ?
N5 C18 C13 117.7(5) . . ?
C17 C18 C13 121.5(5) . . ?
N3 C19 C20 115.5(4) . . ?
N6 C20 C21 119.0(5) . . ?
N6 C20 C19 118.3(5) . . ?
C21 C20 C19 122.7(5) . . ?
C22 C21 C20 119.9(5) . . ?
C21 C22 C23 121.0(5) . . ?
C28 C23 C24 118.6(5) . . ?
C28 C23 C22 117.7(5) . . ?
C24 C23 C22 123.8(5) . . ?
C25 C24 C23 119.9(5) . . ?
C24 C25 C26 120.4(5) . . ?
C27 C26 C25 121.8(5) . . ?
C26 C27 C28 117.9(5) . . ?
N6 C28 C23 118.8(5) . . ?
N6 C28 C27 119.8(5) . . ?
C23 C28 C27 121.4(5) . . ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.087

_shelxl_version_number           2014-1

