# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1857985'
_audit_update_record             
;
2018-10-12 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;
_audit_creation_date             2018-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(Cl O4), C6 H10 N2'
_chemical_formula_sum            'C6 H10 Cl2 N2 O8'
_chemical_formula_weight         309.06
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.868(7)
_cell_length_b                   15.208(9)
_cell_length_c                   13.240(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.470(9)
_cell_angle_gamma                90
_cell_volume                     2387(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17113
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.393
_diffrn_reflns_theta_min         1.718
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3894
_reflns_number_total             5393
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5393
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.2007
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
2. Restrained distances
 Cl4-O0AA \\sim Cl4-O0AB
 with sigma of 0.02
 Cl4-O4 \\sim Cl4-O4A
 with sigma of 0.02
 Cl4-O2AA \\sim Cl4-O2AB
 with sigma of 0.02
 Cl3-O3 \\sim Cl3-O3A
 with sigma of 0.02
 Cl3-O5 \\sim Cl3-O5A
 with sigma of 0.02
 Cl3-O6 \\sim Cl3-O6A
 with sigma of 0.02
 Cl3-O1AA \\sim Cl3-O1AB
 with sigma of 0.02
3. Others
 Sof(O4A)=Sof(O0AB)=Sof(O2AB)=1-FVAR(1)
 Sof(O0AA)=Sof(O4)=Sof(O2AA)=FVAR(1)
 Sof(O1AB)=Sof(O3A)=Sof(O6A)=Sof(O5A)=1-FVAR(2)
 Sof(O3)=Sof(O5)=Sof(O6)=Sof(O1AA)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C6(H6A,H6B)
4.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N9(H9), C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C23(H23),
 C24(H24), C26(H26)
4.c Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.32642(6) 0.11421(5) 0.60804(6) 0.0364(2) Uani 1 1 d . . . . .
Cl2 Cl 0.57840(8) 0.12966(5) 0.24944(6) 0.0445(3) Uani 1 1 d . . . . .
Cl3 Cl 0.15986(9) 0.12903(7) 0.28667(8) 0.0648(3) Uani 1 1 d D . . . .
O2 O 0.3894(2) 0.11572(16) 0.70401(18) 0.0506(6) Uani 1 1 d . . . . .
O10 O 0.3890(2) 0.0619(2) 0.5390(2) 0.0664(8) Uani 1 1 d . . . . .
O11 O 0.5325(3) 0.11996(16) 0.3475(2) 0.0623(8) Uani 1 1 d . . . . .
O12 O 0.2187(2) 0.0746(2) 0.6203(2) 0.0722(9) Uani 1 1 d . . . . .
O15 O 0.5397(3) 0.0591(2) 0.1857(2) 0.0823(10) Uani 1 1 d . . . . .
O18 O 0.5444(4) 0.2119(2) 0.2089(3) 0.1084(15) Uani 1 1 d . . . . .
O21 O 0.6984(3) 0.1263(2) 0.2558(3) 0.1003(13) Uani 1 1 d . . . . .
O22 O 0.3142(3) 0.20042(19) 0.5695(3) 0.0919(11) Uani 1 1 d . . . . .
Cl4 Cl 0.70415(8) 0.14437(7) 0.92991(7) 0.0546(3) Uani 1 1 d D . . . .
C1 C 0.3747(3) 0.1271(2) 0.9453(3) 0.0422(8) Uani 1 1 d . . . . .
H1A H 0.3887 0.1335 1.0176 0.051 Uiso 1 1 calc R . . . .
H1B H 0.4225 0.0802 0.9221 0.051 Uiso 1 1 calc R . . . .
N3 N 0.6195(2) 0.03589(17) 0.6523(2) 0.0452(7) Uani 1 1 d . . . . .
H3A H 0.6606 -0.0086 0.6303 0.054 Uiso 1 1 calc GR . . . .
H3B H 0.5468 0.0215 0.6476 0.054 Uiso 1 1 calc GR . . . .
H3C H 0.6396 0.0472 0.7165 0.054 Uiso 1 1 calc GR . . . .
N4 N 0.2279(2) 0.04113(18) 0.8555(2) 0.0444(7) Uani 1 1 d . . . . .
H4 H 0.2826 0.0159 0.8262 0.053 Uiso 1 1 calc R . . . .
N5 N 0.4038(2) 0.21076(18) 0.8938(2) 0.0463(7) Uani 1 1 d . . . . .
H5A H 0.3944 0.2041 0.8272 0.056 Uiso 1 1 calc GR . . . .
H5B H 0.4753 0.2246 0.9094 0.056 Uiso 1 1 calc GR . . . .
H5C H 0.3590 0.2536 0.9142 0.056 Uiso 1 1 calc GR . . . .
C6 C 0.6390(3) 0.1154(2) 0.5896(3) 0.0432(8) Uani 1 1 d . . . . .
H6A H 0.5963 0.1643 0.6153 0.052 Uiso 1 1 calc R . . . .
H6B H 0.6123 0.1043 0.5205 0.052 Uiso 1 1 calc R . . . .
C7 C 0.7614(3) 0.13928(19) 0.5909(2) 0.0342(6) Uani 1 1 d . . . . .
C8 C 0.2525(3) 0.1031(2) 0.9237(2) 0.0364(7) Uani 1 1 d . . . . .
N9 N 0.7969(3) 0.1997(2) 0.6589(2) 0.0643(9) Uani 1 1 d . . . . .
H9 H 0.7474 0.2227 0.6964 0.077 Uiso 1 1 calc R . . . .
C14 C 0.1224(3) 0.0160(3) 0.8300(3) 0.0584(10) Uani 1 1 d . . . . .
H14 H 0.1101 -0.0280 0.7821 0.070 Uiso 1 1 calc R . . . .
C16 C 0.9804(4) 0.1902(3) 0.6175(4) 0.0709(12) Uani 1 1 d . . . . .
H16 H 1.0556 0.2054 0.6300 0.085 Uiso 1 1 calc R . . . .
C17 C 0.0551(4) 0.1183(3) 0.9442(5) 0.0890(18) Uani 1 1 d . . . . .
H17 H -0.0048 0.1458 0.9745 0.107 Uiso 1 1 calc R . . . .
C19 C 0.0343(3) 0.0537(3) 0.8729(4) 0.0668(12) Uani 1 1 d . . . . .
H19 H -0.0391 0.0367 0.8550 0.080 Uiso 1 1 calc R . . . .
C20 C 0.1643(3) 0.1423(3) 0.9708(4) 0.0732(14) Uani 1 1 d . . . . .
H20 H 0.1784 0.1847 1.0203 0.088 Uiso 1 1 calc R . . . .
C23 C 0.9038(4) 0.2269(4) 0.6728(4) 0.0907(17) Uani 1 1 d . . . . .
H23 H 0.9232 0.2703 0.7199 0.109 Uiso 1 1 calc R . . . .
C24 C 0.9547(5) 0.1311(3) 0.5431(5) 0.0927(18) Uani 1 1 d . . . . .
H24 H 1.0101 0.1081 0.5031 0.111 Uiso 1 1 calc R . . . .
C26 C 0.8355(5) 0.1048(3) 0.5284(4) 0.0840(16) Uani 1 1 d . . . . .
H26 H 0.8126 0.0657 0.4775 0.101 Uiso 1 1 calc R . . . .
O1 O 0.6349(2) 0.2071(2) 0.9761(2) 0.0777(9) Uani 1 1 d . . . . .
O0AA O 0.6411(5) 0.1239(4) 0.8389(4) 0.087(3) Uani 0.588(8) 1 d D . P A 1
O3 O 0.2249(6) 0.1215(5) 0.3745(5) 0.089(2) Uani 0.637(9) 1 d D . P B 1
O4 O 0.7989(4) 0.2003(5) 0.8979(6) 0.094(3) Uani 0.588(8) 1 d D . P A 1
O5 O 0.2007(7) 0.0630(6) 0.2189(6) 0.155(4) Uani 0.637(9) 1 d D . P B 1
O6 O 0.0456(5) 0.1229(4) 0.2924(8) 0.110(3) Uani 0.637(9) 1 d D . P B 1
O1AA O 0.1908(7) 0.2160(5) 0.2557(8) 0.148(4) Uani 0.637(9) 1 d D . P B 1
O2AA O 0.7429(13) 0.0760(7) 0.9823(10) 0.171(7) Uani 0.588(8) 1 d D . P A 1
O4A O 0.7558(19) 0.1470(13) 0.8412(9) 0.215(11) Uani 0.412(8) 1 d D . P A 2
O0AB O 0.6344(8) 0.0603(5) 0.9480(11) 0.120(5) Uani 0.412(8) 1 d D . P A 2
O2AB O 0.7871(8) 0.1250(8) 1.0071(9) 0.089(4) Uani 0.412(8) 1 d D . P A 2
O1AB O 0.2721(10) 0.1395(12) 0.290(2) 0.209(12) Uani 0.363(9) 1 d D . P B 2
O3A O 0.1038(15) 0.1292(7) 0.1981(9) 0.123(7) Uani 0.363(9) 1 d D . P B 2
O6A O 0.1481(14) 0.0510(10) 0.3430(13) 0.171(10) Uani 0.363(9) 1 d D . P B 2
O5A O 0.083(3) 0.1817(19) 0.3433(13) 0.260(17) Uani 0.363(9) 1 d D . P B 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
Cl1 O2 1.446(3) . ?
Cl1 O10 1.442(2) . ?
Cl1 O12 1.429(3) . ?
Cl1 O22 1.412(3) . ?
Cl2 O11 1.437(3) . ?
Cl2 O15 1.429(3) . ?
Cl2 O18 1.413(3) . ?
Cl2 O21 1.424(4) . ?
Cl3 O3 1.372(5) . ?
Cl3 O5 1.444(6) . ?
Cl3 O6 1.365(6) . ?
Cl3 O1AA 1.437(6) . ?
Cl3 O1AB 1.340(12) . ?
Cl3 O3A 1.324(9) . ?
Cl3 O6A 1.411(10) . ?
Cl3 O5A 1.444(13) . ?
Cl4 O1 1.415(3) . ?
Cl4 O0AA 1.425(5) . ?
Cl4 O4 1.487(6) . ?
Cl4 O2AA 1.321(7) . ?
Cl4 O4A 1.348(9) . ?
Cl4 O0AB 1.547(8) . ?
Cl4 O2AB 1.419(8) . ?
C1 N5 1.491(4) . ?
C1 C8 1.511(4) . ?
N3 C6 1.490(4) . ?
N4 C8 1.329(4) . ?
N4 C14 1.338(4) . ?
C6 C7 1.496(4) . ?
C7 N9 1.341(4) . ?
C7 C26 1.341(5) . ?
C8 C20 1.376(5) . ?
N9 C23 1.339(5) . ?
C14 C19 1.340(6) . ?
C16 C23 1.315(7) . ?
C16 C24 1.358(7) . ?
C17 C19 1.377(6) . ?
C17 C20 1.378(6) . ?
C24 C26 1.475(8) . ?

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
O10 Cl1 O2 107.77(16) . . ?
O12 Cl1 O2 109.78(17) . . ?
O12 Cl1 O10 109.07(18) . . ?
O22 Cl1 O2 110.11(19) . . ?
O22 Cl1 O10 109.3(2) . . ?
O22 Cl1 O12 110.7(2) . . ?
O15 Cl2 O11 109.39(17) . . ?
O18 Cl2 O11 108.72(17) . . ?
O18 Cl2 O15 111.1(3) . . ?
O18 Cl2 O21 108.8(2) . . ?
O21 Cl2 O11 111.1(2) . . ?
O21 Cl2 O15 107.6(2) . . ?
O3 Cl3 O5 106.1(4) . . ?
O3 Cl3 O1AA 100.2(5) . . ?
O6 Cl3 O3 118.1(6) . . ?
O6 Cl3 O5 110.3(5) . . ?
O6 Cl3 O1AA 110.2(5) . . ?
O1AA Cl3 O5 111.5(6) . . ?
O1AB Cl3 O6A 101.8(11) . . ?
O1AB Cl3 O5A 124.3(18) . . ?
O3A Cl3 O1AB 119.3(15) . . ?
O3A Cl3 O6A 114.4(11) . . ?
O3A Cl3 O5A 99.0(11) . . ?
O6A Cl3 O5A 96.5(14) . . ?
O1 Cl4 O0AA 102.6(3) . . ?
O1 Cl4 O4 101.4(3) . . ?
O1 Cl4 O0AB 99.6(4) . . ?
O1 Cl4 O2AB 103.1(5) . . ?
O0AA Cl4 O4 105.1(4) . . ?
O2AA Cl4 O1 120.0(6) . . ?
O2AA Cl4 O0AA 115.5(7) . . ?
O2AA Cl4 O4 110.5(8) . . ?
O4A Cl4 O1 130.6(7) . . ?
O4A Cl4 O0AB 115.1(11) . . ?
O4A Cl4 O2AB 107.8(10) . . ?
O2AB Cl4 O0AB 94.4(6) . . ?
N5 C1 C8 111.0(3) . . ?
C8 N4 C14 123.2(3) . . ?
N3 C6 C7 111.4(3) . . ?
N9 C7 C6 116.8(3) . . ?
C26 C7 C6 124.0(4) . . ?
C26 C7 N9 119.2(4) . . ?
N4 C8 C1 118.7(3) . . ?
N4 C8 C20 117.8(3) . . ?
C20 C8 C1 123.5(3) . . ?
C23 N9 C7 124.9(4) . . ?
N4 C14 C19 120.7(4) . . ?
C23 C16 C24 123.0(5) . . ?
C19 C17 C20 120.2(4) . . ?
C14 C19 C17 118.4(4) . . ?
C8 C20 C17 119.7(4) . . ?
C16 C23 N9 117.7(5) . . ?
C16 C24 C26 117.4(4) . . ?
C7 C26 C24 117.6(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1857987'
_audit_update_record             
;
2018-10-12 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H40 Cl8 N8 O32'
_chemical_formula_weight         1236.24

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   11.7656(6)
_cell_length_b                   15.0880(8)
_cell_length_c                   13.1523(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.7930(6)
_cell_angle_gamma                90
_cell_volume                     2333.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.593
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17225
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.549
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             9911
_reflns_number_gt                7544
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_max     0.856
_reflns_Friedel_fraction_full    0.899

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0738P)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 
;
 Flack x determined using 2419 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.55(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9911
_refine_ls_number_parameters     640
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.2118
_refine_ls_wR_factor_gt          0.1919
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_restrained_S_all      1.354
_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 0.17185(17) 0.2096(4) 0.63900(15) 0.0234(5) Uani 1 1 d . . . . .
O2 O 0.1094(5) 0.2074(6) 0.5427(4) 0.0309(15) Uani 1 1 d . . . . .
O16 O 0.1080(6) 0.2613(6) 0.7079(5) 0.043(2) Uani 1 1 d . . . . .
O23 O 0.2805(6) 0.2496(6) 0.6292(6) 0.045(2) Uani 1 1 d . . . . .
O41 O 0.1873(7) 0.1236(6) 0.6745(6) 0.054(2) Uani 1 1 d . . . . .
Cl2 Cl 0.07743(19) 0.4531(4) 0.49777(18) 0.0316(6) Uani 1 1 d . . . . .
Cl4 Cl -0.17280(18) 0.4360(4) 0.85978(17) 0.0259(5) Uani 1 1 d . . . . .
N4 N -0.1185(6) 0.2891(6) 0.5994(6) 0.0318(19) Uani 1 1 d . . . . .
H H -0.1532 0.2829 0.5369 0.038 Uiso 1 1 calc R U . . .
HA H -0.0425 0.2967 0.5922 0.038 Uiso 1 1 calc R U . . .
HB H -0.1476 0.3371 0.6313 0.038 Uiso 1 1 calc R U . . .
O9 O 0.0302(6) 0.4403(6) 0.5954(5) 0.0406(18) Uani 1 1 d . . . . .
C12 C -0.1393(7) 0.2053(8) 0.6632(8) 0.033(2) Uani 1 1 d . . . . .
HC H -0.0963 0.1547 0.6359 0.039 Uiso 1 1 calc R U . . .
HD H -0.1133 0.2153 0.7346 0.039 Uiso 1 1 calc R U . . .
C17 C -0.2653(7) 0.1852(7) 0.6585(7) 0.026(2) Uani 1 1 d D . . . .
N21 N -0.2979(7) 0.1210(7) 0.5921(7) 0.041(2) Uani 1 1 d . . . . .
HE H -0.2452 0.0929 0.5588 0.049 Uiso 1 1 calc R U . . .
C28 C -0.4534(8) 0.1961(9) 0.7028(10) 0.050(3) Uani 1 1 d . . . . .
HF H -0.5086 0.2238 0.7433 0.060 Uiso 1 1 calc R U . . .
O33 O 0.0339(8) 0.3852(6) 0.4305(6) 0.056(2) Uani 1 1 d . . . . .
C34 C -0.4881(9) 0.1358(9) 0.6345(10) 0.051(3) Uani 1 1 d . . . . .
HG H -0.5658 0.1193 0.6270 0.061 Uiso 1 1 calc R U . . .
C36 C -0.3433(7) 0.2197(8) 0.7171(8) 0.047(2) Uani 1 1 d D . . . .
HH H -0.3220 0.2608 0.7690 0.056 Uiso 1 1 calc R U . . .
O38 O 0.2029(7) 0.4367(6) 0.5115(7) 0.0710(10) Uani 1 1 d . . . . .
C46 C -0.4060(10) 0.0985(11) 0.5751(10) 0.068(4) Uani 1 1 d . . . . .
HI H -0.4265 0.0575 0.5229 0.082 Uiso 1 1 calc R U . . .
O52 O 0.0594(7) 0.5384(6) 0.4650(7) 0.0710(10) Uani 1 1 d . . . . .
Cl3 Cl 0.92246(18) 0.1925(4) 0.00266(18) 0.0315(6) Uani 1 1 d . . . . .
O8 O 0.9679(5) 0.2019(6) -0.0960(5) 0.0398(17) Uani 1 1 d . . . . .
O32 O 0.9541(8) 0.2631(7) 0.0664(7) 0.065(3) Uani 1 1 d . . . . .
O44 O 0.8050(7) 0.1834(6) 0.0043(6) 0.0710(10) Uani 1 1 d . . . . .
O54 O 0.9715(7) 0.1110(7) 0.0475(7) 0.0710(10) Uani 1 1 d . . . . .
Cl5 Cl 0.3377(2) 0.1947(4) 0.9620(2) 0.0454(7) Uani 1 1 d . . . . .
O30 O 0.2784(8) 0.2082(8) 0.8704(7) 0.087(3) Uani 1 1 d . . . . .
O49 O 0.2947(13) 0.2565(13) 1.0275(11) 0.182(8) Uani 1 1 d . . . . .
O60 O 0.4546(7) 0.1997(9) 0.9484(9) 0.101(4) Uani 1 1 d . . . . .
O63 O 0.3140(13) 0.1106(11) 1.0063(12) 0.165(7) Uani 1 1 d . . . . .
Cl6 Cl 0.7955(2) 0.1750(4) 0.32117(18) 0.0358(6) Uani 1 1 d D . . . .
N1 N 0.0980(6) 0.1089(7) 0.3542(6) 0.0309(19) Uani 1 1 d . . . . .
HJ H 0.0312 0.0882 0.3267 0.037 Uiso 1 1 calc R U . . .
HK H 0.0908 0.1173 0.4222 0.037 Uiso 1 1 calc R U . . .
HL H 0.1542 0.0688 0.3437 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2747(8) 0.2801(7) 0.3938(7) 0.025(2) Uani 1 1 d . . . . .
HM H 0.2133 0.3084 0.4259 0.029 Uiso 1 1 calc R U . . .
C15 C 0.2490(7) 0.2188(8) 0.3269(7) 0.029(2) Uani 1 1 d . . . . .
C19 C 0.1279(7) 0.1970(8) 0.3039(7) 0.027(2) Uani 1 1 d . . . . .
HN H 0.1146 0.1925 0.2294 0.032 Uiso 1 1 calc R U . . .
HO H 0.0787 0.2447 0.3297 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3789(7) 0.3064(7) 0.4208(6) 0.0338(18) Uani 1 1 d . . . . .
HP H 0.3899 0.3515 0.4705 0.041 Uiso 1 1 calc R U . . .
C40 C 0.4697(9) 0.2681(9) 0.3769(10) 0.054(3) Uani 1 1 d . . . . .
HQ H 0.5449 0.2863 0.3952 0.065 Uiso 1 1 calc R U . . .
C48 C 0.4512(10) 0.2038(11) 0.3066(14) 0.085(6) Uani 1 1 d . . . . .
HR H 0.5142 0.1767 0.2757 0.102 Uiso 1 1 calc R U . . .
N59 N 0.3395(7) 0.1762(8) 0.2784(10) 0.084(4) Uani 1 1 d . . . . .
HS H 0.3271 0.1344 0.2327 0.100 Uiso 1 1 calc R U . . .
Cl7 Cl 0.2036(2) 0.4703(4) 0.1782(2) 0.0417(7) Uani 1 1 d . . . . .
O26 O 0.1351(6) 0.5305(6) 0.2299(6) 0.055(2) Uani 1 1 d . . . . .
O47 O 0.2571(8) 0.4131(6) 0.2418(7) 0.0710(10) Uani 1 1 d . . . . .
O55 O 0.2948(10) 0.5253(10) 0.1433(10) 0.132(6) Uani 1 1 d . . . . .
O65 O 0.1455(8) 0.4388(11) 0.0940(9) 0.134(6) Uani 1 1 d . . . . .
Cl8 Cl 0.6619(2) 0.4526(3) 0.5364(2) 0.0444(7) Uani 1 1 d D . . . .
O37 O 0.7284(7) 0.4451(8) 0.6286(7) 0.050(3) Uani 0.794(7) 1 d D . P A 1
O43 O 0.6909(9) 0.5401(8) 0.5093(11) 0.086(4) Uani 0.794(7) 1 d D . P A 1
O53 O 0.5426(7) 0.4427(8) 0.5439(10) 0.075(4) Uani 0.794(7) 1 d D . P A 1
O62 O 0.6994(10) 0.3880(10) 0.4637(8) 0.083(4) Uani 0.794(7) 1 d D . P A 1
N5 N 0.1195(6) 0.3580(6) 0.8996(6) 0.0303(19) Uani 1 1 d . . . . .
HT H 0.1721 0.3158 0.8858 0.036 Uiso 1 1 calc R U . . .
HU H 0.0486 0.3364 0.8851 0.036 Uiso 1 1 calc R U . . .
HV H 0.1255 0.3728 0.9666 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2607(7) 0.4636(7) 0.8409(6) 0.0229(19) Uani 1 1 d . . . . .
C18 C 0.1394(7) 0.4365(7) 0.8374(6) 0.024(2) Uani 1 1 d . . . . .
HW H 0.0923 0.4860 0.8619 0.029 Uiso 1 1 calc R U . . .
HX H 0.1153 0.4239 0.7661 0.029 Uiso 1 1 calc R U . . .
N24 N 0.2957(7) 0.5216(7) 0.9111(7) 0.040(2) Uani 1 1 d . . . . .
HY H 0.2447 0.5428 0.9523 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4847(9) 0.5142(9) 0.8721(9) 0.046(3) Uani 1 1 d . . . . .
HZ H 0.5615 0.5302 0.8874 0.055 Uiso 1 1 calc R U . . .
C35 C 0.3432(12) 0.4240(9) 0.7813(11) 0.0710(10) Uani 1 1 d . . . . .
H0AA H 0.3229 0.3796 0.7328 0.085 Uiso 1 1 calc R U . . .
C45 C 0.4054(9) 0.5507(9) 0.9240(10) 0.059(4) Uani 1 1 d . . . . .
H1AA H 0.4232 0.5972 0.9705 0.070 Uiso 1 1 calc R U . . .
C51 C 0.4629(9) 0.4531(11) 0.7957(11) 0.062(4) Uani 1 1 d . . . . .
H2AA H 0.5215 0.4310 0.7547 0.075 Uiso 1 1 calc R U . . .
N7 N 0.0946(6) 0.0345(6) 0.8564(6) 0.0301(18) Uani 1 1 d . . . . .
H3AA H 0.1416 0.0791 0.8376 0.036 Uiso 1 1 calc R U . . .
H4AA H 0.1027 0.0255 0.9247 0.036 Uiso 1 1 calc R U . . .
H5AA H 0.0213 0.0495 0.8405 0.036 Uiso 1 1 calc R U . . .
N10 N 0.2719(7) -0.1369(6) 0.8927(6) 0.0272(18) Uani 1 1 d D . . . .
H6AA H 0.2143 -0.1628 0.9218 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1235(8) -0.0457(8) 0.8033(7) 0.031(2) Uani 1 1 d . . . . .
H7AA H 0.1095 -0.0370 0.7293 0.038 Uiso 1 1 calc R U . . .
H8AA H 0.0741 -0.0946 0.8256 0.038 Uiso 1 1 calc R U . . .
C20 C 0.2505(7) -0.0717(7) 0.8236(7) 0.024(2) Uani 1 1 d D . . . .
C25 C 0.3766(8) -0.1626(10) 0.9177(11) 0.0710(10) Uani 1 1 d D . . . .
H9AA H 0.3876 -0.2088 0.9661 0.085 Uiso 1 1 calc R U . . .
C39 C 0.4700(10) -0.1242(9) 0.8751(9) 0.050(3) Uani 1 1 d . . . . .
H0BA H 0.5456 -0.1419 0.8926 0.059 Uiso 1 1 calc R U . . .
C50 C 0.4456(8) -0.0568(11) 0.8039(11) 0.073(5) Uani 1 1 d D . . . .
H1BA H 0.5060 -0.0265 0.7728 0.088 Uiso 1 1 calc R U . . .
C58 C 0.3389(7) -0.0354(9) 0.7798(10) 0.0710(10) Uani 1 1 d D . . . .
H2BA H 0.3253 0.0081 0.7287 0.085 Uiso 1 1 calc R U . . .
O1 O -0.1103(5) 0.4354(6) 0.9571(5) 0.0358(17) Uani 1 1 d . . . . .
O0AA O -0.1098(6) 0.3825(6) 0.7894(5) 0.0381(19) Uani 1 1 d . . . . .
O3 O -0.1786(9) 0.5258(7) 0.8200(6) 0.062(3) Uani 1 1 d . . . . .
O4 O -0.2819(6) 0.3971(7) 0.8754(6) 0.053(2) Uani 1 1 d . . . . .
O3AA O 0.8635(9) 0.1914(10) 0.4162(7) 0.047(3) Uani 0.607(8) 1 d D . P B 1
O1AA O 0.8694(6) 0.1136(7) 0.2714(6) 0.055(2) Uani 1 1 d . . . . .
O2AA O 0.7104(10) 0.1967(13) 0.2468(11) 0.089(6) Uani 0.607(8) 1 d D . P B 2
O5 O 0.6991(8) 0.1168(8) 0.3583(9) 0.039(3) Uani 0.607(8) 1 d D . P B 1
O37A O 0.660(3) 0.378(2) 0.604(3) 0.0710(10) Uani 0.206(7) 1 d D . P A 2
O62A O 0.591(3) 0.446(2) 0.450(2) 0.0710(10) Uani 0.206(7) 1 d D . P A 2
O43A O 0.782(2) 0.460(2) 0.546(3) 0.0710(10) Uani 0.206(7) 1 d D . P A 2
O53A O 0.5656(9) 0.4914(9) 0.5831(13) 0.0710(10) Uani 0.206(7) 1 d D . P A 2
O3AB O 0.8585(16) 0.2642(9) 0.2946(16) 0.057(5) Uani 0.393(8) 1 d D . P B 2
O5A O 0.771(2) 0.2619(14) 0.2789(17) 0.0710(10) Uani 0.393(8) 1 d D . P B 1
O2AB O 0.7475(19) 0.1827(13) 0.4136(14) 0.0710(10) Uani 0.393(8) 1 d D . P B 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
Cl1 O41 1.389(7) . ?
Cl1 O23 1.423(7) . ?
Cl1 O16 1.426(7) . ?
Cl1 O2 1.444(6) . ?
Cl2 O52 1.371(8) . ?
Cl2 O9 1.429(6) . ?
Cl2 O33 1.437(8) . ?
Cl2 O38 1.502(9) . ?
Cl4 O4 1.432(8) . ?
Cl4 O0AA 1.450(7) . ?
Cl4 O3 1.454(9) . ?
Cl4 O1 1.456(6) . ?
N4 C12 1.541(12) . ?
C12 C17 1.512(10) . ?
C17 C36 1.323(3) . ?
C17 N21 1.352(12) . ?
N21 C46 1.329(13) . ?
C28 C34 1.334(16) . ?
C28 C36 1.350(12) . ?
C34 C46 1.381(18) . ?
Cl3 O44 1.389(9) . ?
Cl3 O32 1.400(8) . ?
Cl3 O8 1.425(6) . ?
Cl3 O54 1.473(8) . ?
Cl5 O49 1.377(12) . ?
Cl5 O30 1.389(8) . ?
Cl5 O60 1.394(9) . ?
Cl5 O63 1.427(13) . ?
Cl6 O2AB 1.362(16) . ?
Cl6 O2AA 1.416(12) . ?
Cl6 O1AA 1.441(8) . ?
Cl6 O5A 1.449(17) . ?
Cl6 O3AA 1.484(9) . ?
Cl6 O5 1.526(10) . ?
Cl6 O3AB 1.581(14) . ?
N1 C19 1.531(13) . ?
C11 C15 1.306(12) . ?
C11 C29 1.326(10) . ?
C15 N59 1.413(11) . ?
C15 C19 1.485(11) . ?
C29 C40 1.359(15) . ?
C40 C48 1.354(19) . ?
C48 N59 1.417(13) . ?
Cl7 O47 1.344(9) . ?
Cl7 O65 1.369(10) . ?
Cl7 O26 1.405(7) . ?
Cl7 O55 1.443(12) . ?
Cl8 O62A 1.39(2) . ?
Cl8 O43 1.412(10) . ?
Cl8 O53 1.417(9) . ?
Cl8 O43A 1.42(2) . ?
Cl8 O37 1.428(8) . ?
Cl8 O53A 1.4300(3) . ?
Cl8 O37A 1.44(2) . ?
Cl8 O62 1.445(10) . ?
N5 C18 1.463(10) . ?
C14 N24 1.328(12) . ?
C14 C35 1.400(14) . ?
C14 C18 1.484(11) . ?
N24 C45 1.369(12) . ?
C31 C45 1.295(16) . ?
C31 C51 1.382(18) . ?
C35 C51 1.482(17) . ?
N7 C13 1.443(13) . ?
N10 C25 1.324(3) . ?
N10 C20 1.357(12) . ?
C13 C20 1.560(12) . ?
C20 C58 1.323(3) . ?
C25 C39 1.376(17) . ?
C39 C50 1.406(16) . ?
C50 C58 1.324(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 Cl1 O23 108.6(5) . . ?
O41 Cl1 O16 111.3(5) . . ?
O23 Cl1 O16 108.5(5) . . ?
O41 Cl1 O2 109.4(5) . . ?
O23 Cl1 O2 111.3(4) . . ?
O16 Cl1 O2 107.8(4) . . ?
O52 Cl2 O9 110.4(5) . . ?
O52 Cl2 O33 115.3(5) . . ?
O9 Cl2 O33 108.4(5) . . ?
O52 Cl2 O38 109.5(5) . . ?
O9 Cl2 O38 106.1(5) . . ?
O33 Cl2 O38 106.7(5) . . ?
O4 Cl4 O0AA 110.0(5) . . ?
O4 Cl4 O3 113.6(6) . . ?
O0AA Cl4 O3 108.0(5) . . ?
O4 Cl4 O1 107.5(4) . . ?
O0AA Cl4 O1 107.7(4) . . ?
O3 Cl4 O1 109.8(5) . . ?
C17 C12 N4 108.3(8) . . ?
C36 C17 N21 118.0(8) . . ?
C36 C17 C12 126.5(8) . . ?
N21 C17 C12 115.4(7) . . ?
C46 N21 C17 122.9(10) . . ?
C34 C28 C36 123.1(10) . . ?
C28 C34 C46 117.0(10) . . ?
C17 C36 C28 119.7(9) . . ?
N21 C46 C34 118.9(12) . . ?
O44 Cl3 O32 108.2(6) . . ?
O44 Cl3 O8 115.1(5) . . ?
O32 Cl3 O8 111.6(5) . . ?
O44 Cl3 O54 106.8(5) . . ?
O32 Cl3 O54 107.6(5) . . ?
O8 Cl3 O54 107.2(5) . . ?
O49 Cl5 O30 105.0(8) . . ?
O49 Cl5 O60 115.3(9) . . ?
O30 Cl5 O60 110.5(7) . . ?
O49 Cl5 O63 105.4(11) . . ?
O30 Cl5 O63 112.7(8) . . ?
O60 Cl5 O63 107.8(8) . . ?
O2AB Cl6 O2AA 107.0(11) . . ?
O2AB Cl6 O1AA 137.2(9) . . ?
O2AA Cl6 O1AA 105.0(8) . . ?
O1AA Cl6 O5A 121.3(9) . . ?
O1AA Cl6 O3AA 100.0(6) . . ?
O5A Cl6 O3AA 105.4(13) . . ?
O1AA Cl6 O5 104.0(6) . . ?
O5A Cl6 O5 120.3(11) . . ?
O3AA Cl6 O5 102.3(6) . . ?
O2AB Cl6 O3AB 109.5(11) . . ?
O2AA Cl6 O3AB 88.7(10) . . ?
O1AA Cl6 O3AB 98.8(7) . . ?
C15 C11 C29 125.8(9) . . ?
C11 C15 N59 117.7(8) . . ?
C11 C15 C19 119.6(9) . . ?
N59 C15 C19 122.7(9) . . ?
C15 C19 N1 109.6(8) . . ?
C11 C29 C40 119.4(10) . . ?
C48 C40 C29 118.9(11) . . ?
C40 C48 N59 121.2(11) . . ?
C15 N59 C48 117.0(9) . . ?
O47 Cl7 O65 119.6(8) . . ?
O47 Cl7 O26 112.3(5) . . ?
O65 Cl7 O26 109.7(6) . . ?
O47 Cl7 O55 103.2(7) . . ?
O65 Cl7 O55 107.4(8) . . ?
O26 Cl7 O55 103.0(7) . . ?
O43 Cl8 O53 111.4(7) . . ?
O62A Cl8 O43A 130(2) . . ?
O43 Cl8 O37 99.1(7) . . ?
O53 Cl8 O37 116.8(7) . . ?
O62A Cl8 O53A 85.5(17) . . ?
O43A Cl8 O53A 136.7(18) . . ?
O62A Cl8 O37A 115(2) . . ?
O43A Cl8 O37A 92(2) . . ?
O53A Cl8 O37A 91.5(17) . . ?
O43 Cl8 O62 112.5(9) . . ?
O53 Cl8 O62 107.4(7) . . ?
O37 Cl8 O62 109.7(6) . . ?
N24 C14 C35 117.7(10) . . ?
N24 C14 C18 118.7(8) . . ?
C35 C14 C18 123.2(10) . . ?
N5 C18 C14 112.1(7) . . ?
C14 N24 C45 124.6(9) . . ?
C45 C31 C51 123.0(11) . . ?
C14 C35 C51 118.3(13) . . ?
C31 C45 N24 119.4(11) . . ?
C31 C51 C35 116.4(11) . . ?
C25 N10 C20 122.0(9) . . ?
N7 C13 C20 111.5(8) . . ?
C58 C20 N10 117.4(9) . . ?
C58 C20 C13 125.7(9) . . ?
N10 C20 C13 116.9(7) . . ?
N10 C25 C39 121.6(11) . . ?
C25 C39 C50 115.2(9) . . ?
C58 C50 C39 120.6(11) . . ?
C20 C58 C50 123.1(11) . . ?

_refine_diff_density_max         1.182
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.129

