# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1025179'
_audit_update_record             
;
2015-02-07 deposited with the CCDC.
2015-02-11 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         'C21 H46 Cl2 N2 O14.50'
_chemical_formula_sum            'C21 H45.50 Cl2 N2 O14.50'
_chemical_formula_weight         628.99

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           11
_space_group_name_H-M_alt        'P 21/m'
_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'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.337(2)
_cell_length_b                   11.655(2)
_cell_length_c                   13.504(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.17(3)
_cell_angle_gamma                90
_cell_volume                     1545.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1784
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             671
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.276
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       'CCD profile fitting'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            8960
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.175
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2852
_reflns_number_gt                1784
_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       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       'CrystalClear  (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
"simu o11 cl2 o10, delu o11 cl2 o10, free c11 c11', free c6 c6'"
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1070P)²+2.7022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2852
_refine_ls_number_parameters     217
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0916
_refine_ls_wR_factor_ref         0.2601
_refine_ls_wR_factor_gt          0.2373
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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 0.6117(4) 0.1273(4) 0.2381(4) 0.0874(15) Uani 1 1 d . . . . .
O2 O 0.8654(5) 0.0305(4) 0.3401(3) 0.0741(12) Uani 1 1 d . . . . .
O3 O 1.1038(5) 0.1277(5) 0.3159(4) 0.0967(17) Uani 1 1 d . . . . .
C1 C 0.6292(9) 0.0463(9) 0.3163(7) 0.105(3) Uani 1 1 d . . . . .
H1A H 0.5453 0.0039 0.3066 0.126 Uiso 1 1 calc R U . . .
H1B H 0.6537 0.0836 0.3839 0.126 Uiso 1 1 calc R U . . .
C2 C 0.7386(10) -0.0322(6) 0.3109(5) 0.095(3) Uani 1 1 d . . . . .
H2A H 0.7449 -0.0963 0.3580 0.114 Uiso 1 1 calc R U . . .
H2B H 0.7192 -0.0619 0.2407 0.114 Uiso 1 1 calc R U . . .
C3 C 0.9806(11) -0.0355(7) 0.3381(6) 0.105(3) Uani 1 1 d . . . . .
H3A H 0.9720 -0.0574 0.2670 0.126 Uiso 1 1 calc R U . . .
H3B H 0.9863 -0.1048 0.3790 0.126 Uiso 1 1 calc R U . . .
C4 C 1.1026(9) 0.0332(9) 0.3811(6) 0.105(3) Uani 1 1 d . . . . .
H4A H 1.1063 0.0607 0.4497 0.126 Uiso 1 1 calc R U . . .
H4B H 1.1825 -0.0139 0.3885 0.126 Uiso 1 1 calc R U . . .
C6 C 1.2157(14) 0.2046(18) 0.3851(13) 0.104(10) Uani 0.5 1 d . . P . .
H6A H 1.3023 0.1664 0.4077 0.125 Uiso 0.5 1 d R U P . .
H6B H 1.1919 0.2284 0.4452 0.125 Uiso 0.5 1 d R U P . .
C6' C 1.2185(14) 0.1950(17) 0.3213(14) 0.103(8) Uani 0.5 1 d . . P . .
H6'A H 1.2136 0.2206 0.2527 0.124 Uiso 0.5 1 d R U P . .
H6'B H 1.3013 0.1524 0.3498 0.124 Uiso 0.5 1 d R U P . .
N1 N 0.8512(5) 0.2500 1.2281(4) 0.0432(14) Uani 1 2 d S T P . .
H1C H 0.8227 0.3136 1.2546 0.065 Uiso 0.5 1 d R U P . .
H1E H 0.9442 0.2500 1.2459 0.065 Uiso 1 2 d R U P . .
N2 N 0.7826(6) 0.2500 0.8999(4) 0.0379(13) Uani 1 2 d S T P . .
H2C H 0.7267 0.2500 0.8326 0.046 Uiso 1 2 d R U P . .
H2D H 0.8701 0.2500 0.8973 0.046 Uiso 1 2 d R U P . .
C13 C 0.7604(5) 0.1360(4) 0.9473(3) 0.0410(11) Uani 1 1 d . . . . .
C14 C 0.8313(5) 0.1431(4) 1.0653(3) 0.0383(11) Uani 1 1 d . . . . .
H14A H 0.8077 0.0761 1.0986 0.046 Uiso 1 1 calc R U . . .
H14B H 0.9291 0.1431 1.0791 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7904(6) 0.2500 1.1113(4) 0.0355(15) Uani 1 2 d S T P . .
H15A H 0.6911 0.2500 1.0942 0.043 Uiso 1 2 calc R U P . .
C18 C 0.8267(6) 0.0465(5) 0.8968(4) 0.0588(15) Uani 1 1 d . . . . .
H18A H 0.9216 0.0640 0.9118 0.088 Uiso 1 1 calc R U . . .
H18B H 0.7834 0.0471 0.8227 0.088 Uiso 1 1 calc R U . . .
H18C H 0.8169 -0.0280 0.9238 0.088 Uiso 1 1 calc R U . . .
C19 C 0.6081(5) 0.1102(5) 0.9211(4) 0.0597(15) Uani 1 1 d . . . . .
H19A H 0.5958 0.0311 0.9357 0.090 Uiso 1 1 calc R U . . .
H19B H 0.5633 0.1254 0.8486 0.090 Uiso 1 1 calc R U . . .
H19C H 0.5697 0.1581 0.9626 0.090 Uiso 1 1 calc R U . . .
Cl2 Cl 0.5961(3) 0.2500 0.60773(16) 0.0718(7) Uani 1 2 d S TU P . .
O11 O 0.696(3) 0.2500 0.6769(12) 0.401(15) Uani 1 2 d S TU P . .
O12 O 0.509(3) 0.2500 0.667(2) 0.322(13) Uani 1 2 d S T P . .
Cl1 Cl 0.81807(18) 0.7500 0.05870(15) 0.0485(5) Uani 1 2 d S T P . .
O7 O 0.7425(5) 0.6517(4) 0.0633(4) 0.0885(15) Uani 1 1 d . . . . .
O9 O 0.8507(8) 0.7500 -0.0364(5) 0.091(2) Uani 1 2 d S T P . .
O10 O 0.9409(7) 0.7500 0.1431(6) 0.120(3) Uani 1 2 d S T P . .
O13 O 0.5620(15) 0.1603(12) 0.5535(11) 0.296(7) Uani 1 1 d . . . . .
C11 C 0.4912(10) 0.2066(11) 0.1960(10) 0.067(5) Uani 0.5 1 d . . P . .
H11A H 0.4073 0.1682 0.1912 0.080 Uiso 0.5 1 d R U P . .
H11B H 0.4873 0.2333 0.1279 0.080 Uiso 0.5 1 d R U P . .
C11' C 0.5123(12) 0.1912(12) 0.2703(12) 0.074(4) Uani 0.5 1 d . . P . .
H11C H 0.5492 0.2159 0.3414 0.088 Uiso 0.5 1 d R U P . .
H11D H 0.4301 0.1485 0.2619 0.088 Uiso 0.5 1 d R U P . .
O1W O 0.909(4) 0.2500 0.476(3) 0.259(16) Uani 0.5 2 d S T P . .
H1WB H 0.8686 0.1899 0.4446 0.389 Uiso 0.5 1 d R U 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
O1 C1 1.386(10) . ?
O1 C11' 1.441(13) . ?
O1 C11 1.512(12) . ?
O2 C3 1.425(9) . ?
O2 C2 1.443(8) . ?
O3 C6' 1.404(17) . ?
O3 C4 1.412(10) . ?
O3 C6 1.530(18) . ?
C1 C2 1.474(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.454(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 C6 1.06(4) 4_565 ?
C6 C6' 1.46(2) 4_565 ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6'B 1.2819 . ?
C6' C6' 1.28(4) 4_565 ?
C6' C6 1.46(2) 4_565 ?
C6' H6A 1.2618 . ?
C6' H6'A 0.9599 . ?
C6' H6'B 0.9600 . ?
N1 C15 1.505(7) . ?
N1 H1C 0.9111 . ?
N1 H1E 0.9158 . ?
N2 C13 1.523(5) . ?
N2 C13 1.523(5) 4_565 ?
N2 H2C 0.9129 . ?
N2 H2D 0.9169 . ?
C13 C18 1.521(7) . ?
C13 C19 1.532(7) . ?
C13 C14 1.535(6) . ?
C14 C15 1.509(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C14 1.509(6) 4_565 ?
C15 H15A 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Cl2 O11 1.156(14) . ?
Cl2 O13 1.262(10) 4_565 ?
Cl2 O13 1.262(10) . ?
Cl2 O12 1.372(15) . ?
Cl1 O7 1.399(4) . ?
Cl1 O7 1.399(4) 4_575 ?
Cl1 O10 1.417(7) . ?
Cl1 O9 1.425(6) . ?
C11 C11 1.01(3) 4_565 ?
C11 C11' 1.528(16) 4_565 ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11' C11' 1.37(3) 4_565 ?
C11' C11 1.528(16) 4_565 ?
C11' H11A 1.2914 . ?
C11' H11C 0.9601 . ?
C11' H11D 0.9600 . ?
O1W H1WB 0.8594 . ?

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
C1 O1 C11' 93.3(8) . . ?
C1 O1 C11 126.8(7) . . ?
C11' O1 C11 38.4(6) . . ?
C3 O2 C2 114.5(7) . . ?
C6' O3 C4 125.1(9) . . ?
C6' O3 C6 34.5(7) . . ?
C4 O3 C6 103.2(8) . . ?
O1 C1 C2 107.7(6) . . ?
O1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
O2 C2 C1 108.6(6) . . ?
O2 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O2 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O2 C3 C4 108.7(7) . . ?
O2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
O2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O3 C4 C3 110.8(6) . . ?
O3 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
O3 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C6 C6' 36.7(8) 4_565 4_565 ?
C6 C6 O3 125.9(7) 4_565 . ?
C6' C6 O3 105.0(11) 4_565 . ?
C6 C6 H6A 117.6 4_565 . ?
C6' C6 H6A 111.8 4_565 . ?
O3 C6 H6A 112.0 . . ?
C6 C6 H6B 73.2 4_565 . ?
C6' C6 H6B 109.0 4_565 . ?
O3 C6 H6B 110.0 . . ?
H6A C6 H6B 109.0 . . ?
C6 C6 H6'B 118.3 4_565 . ?
C6' C6 H6'B 91.0 4_565 . ?
O3 C6 H6'B 88.4 . . ?
H6A C6 H6'B 38.3 . . ?
H6B C6 H6'B 147.2 . . ?
C6' C6' O3 124.0(7) 4_565 . ?
C6' C6' C6 36.7(8) 4_565 4_565 ?
O3 C6' C6 107.9(11) . 4_565 ?
C6' C6' H6A 105.3 4_565 . ?
O3 C6' H6A 103.0 . . ?
C6 C6' H6A 78.4 4_565 . ?
C6' C6' H6'A 71.9 4_565 . ?
O3 C6' H6'A 109.5 . . ?
C6 C6' H6'A 108.5 4_565 . ?
H6A C6' H6'A 142.1 . . ?
C6' C6' H6'B 121.1 4_565 . ?
O3 C6' H6'B 111.4 . . ?
C6 C6' H6'B 110.9 4_565 . ?
H6A C6' H6'B 39.1 . . ?
H6'A C6' H6'B 108.6 . . ?
C15 N1 H1C 109.4 . . ?
C15 N1 H1E 109.7 . . ?
H1C N1 H1E 109.7 . . ?
C13 N2 C13 121.5(5) . 4_565 ?
C13 N2 H2C 106.7 . . ?
C13 N2 H2C 106.7 4_565 . ?
C13 N2 H2D 107.2 . . ?
C13 N2 H2D 107.2 4_565 . ?
H2C N2 H2D 106.7 . . ?
N2 C13 C18 105.2(4) . . ?
N2 C13 C19 110.6(4) . . ?
C18 C13 C19 109.7(4) . . ?
N2 C13 C14 107.6(4) . . ?
C18 C13 C14 111.5(4) . . ?
C19 C13 C14 112.0(4) . . ?
C15 C14 C13 111.6(4) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C14 111.2(5) . 4_565 ?
C14 C15 N1 110.6(3) . . ?
C14 C15 N1 110.6(3) 4_565 . ?
C14 C15 H15A 108.1 . . ?
C14 C15 H15A 108.1 4_565 . ?
N1 C15 H15A 108.1 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O11 Cl2 O13 119.1(9) . 4_565 ?
O11 Cl2 O13 119.1(9) . . ?
O13 Cl2 O13 111.9(15) 4_565 . ?
O11 Cl2 O12 96.4(17) . . ?
O13 Cl2 O12 102.8(11) 4_565 . ?
O13 Cl2 O12 102.8(11) . . ?
O7 Cl1 O7 109.9(4) . 4_575 ?
O7 Cl1 O10 109.7(3) . . ?
O7 Cl1 O10 109.7(3) 4_575 . ?
O7 Cl1 O9 109.4(3) . . ?
O7 Cl1 O9 109.4(3) 4_575 . ?
O10 Cl1 O9 108.6(5) . . ?
C11 C11 O1 127.7(5) 4_565 . ?
C11 C11 C11' 38.8(6) 4_565 4_565 ?
O1 C11 C11' 107.3(8) . 4_565 ?
C11 C11 H11A 117.8 4_565 . ?
O1 C11 H11A 111.2 . . ?
C11' C11 H11A 110.4 4_565 . ?
C11 C11 H11B 71.1 4_565 . ?
O1 C11 H11B 110.0 . . ?
C11' C11 H11B 109.3 4_565 . ?
H11A C11 H11B 108.6 . . ?
C11 C11 H11D 118.7 4_565 . ?
O1 C11 H11D 87.0 . . ?
C11' C11 H11D 87.8 4_565 . ?
H11A C11 H11D 41.2 . . ?
H11B C11 H11D 149.8 . . ?
C11' C11' O1 121.1(6) 4_565 . ?
C11' C11' C11 38.8(6) 4_565 4_565 ?
O1 C11' C11 100.0(8) . 4_565 ?
C11' C11' H11A 102.0 4_565 . ?
O1 C11' H11A 97.9 . . ?
C11 C11' H11A 73.0 4_565 . ?
C11' C11' H11C 72.5 4_565 . ?
O1 C11' H11C 111.0 . . ?
C11 C11' H11C 110.7 4_565 . ?
H11A C11' H11C 149.2 . . ?
C11' C11' H11D 121.2 4_565 . ?
O1 C11' H11D 112.6 . . ?
C11 C11' H11D 112.7 4_565 . ?
H11A C11' H11D 46.4 . . ?
H11C C11' H11D 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11' O1 C1 C2 -175.5(7) . . . . ?
C11 O1 C1 C2 164.0(7) . . . . ?
C3 O2 C2 C1 -179.9(6) . . . . ?
O1 C1 C2 O2 67.7(7) . . . . ?
C2 O2 C3 C4 -173.0(6) . . . . ?
C6' O3 C4 C3 -164.6(10) . . . . ?
C6 O3 C4 C3 165.8(9) . . . . ?
O2 C3 C4 O3 -66.5(8) . . . . ?
C6' O3 C6 C6 80.5(18) . . . 4_565 ?
C4 O3 C6 C6 -145.0(5) . . . 4_565 ?
C6' O3 C6 C6' 46.6(18) . . . 4_565 ?
C4 O3 C6 C6' -178.8(9) . . . 4_565 ?
C4 O3 C6' C6' -132.5(7) . . . 4_565 ?
C6 O3 C6' C6' -74.5(17) . . . 4_565 ?
C4 O3 C6' C6 -95.5(12) . . . 4_565 ?
C6 O3 C6' C6 -37.5(17) . . . 4_565 ?
C13 N2 C13 C18 -165.8(4) 4_565 . . . ?
C13 N2 C13 C19 75.9(6) 4_565 . . . ?
C13 N2 C13 C14 -46.8(7) 4_565 . . . ?
N2 C13 C14 C15 50.7(5) . . . . ?
C18 C13 C14 C15 165.6(4) . . . . ?
C19 C13 C14 C15 -71.1(5) . . . . ?
C13 C14 C15 C14 -61.7(6) . . . 4_565 ?
C13 C14 C15 N1 175.0(4) . . . . ?
C1 O1 C11 C11 119.9(6) . . . 4_565 ?
C11' O1 C11 C11 85.6(11) . . . 4_565 ?
C1 O1 C11 C11' 82.1(10) . . . 4_565 ?
C11' O1 C11 C11' 47.9(12) . . . 4_565 ?
C1 O1 C11' C11' 139.7(5) . . . 4_565 ?
C11 O1 C11' C11' -67.2(10) . . . 4_565 ?
C1 O1 C11' C11 174.8(7) . . . 4_565 ?
C11 O1 C11' C11 -32.0(10) . . . 4_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1C O2 0.91 2.12 2.952(5) 150.7 4_566
N1 H1C O1 0.91 2.23 2.898(6) 129.6 4_566
N1 H1E O3 0.92 2.16 2.886(6) 135.3 4_566
N1 H1E O3 0.92 2.16 2.886(6) 135.3 1_556
N2 H2D O10 0.92 2.19 3.089(10) 168.4 3_766
N2 H2C O12 0.91 2.63 3.51(3) 162.8 .
O1W H1WB O2 0.86 2.33 3.102(19) 150.2 .

_refine_diff_density_max         1.150
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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 1025180'
_audit_update_record             
;
2015-02-07 deposited with the CCDC.
2015-02-11 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         'C21 H46 Cl2 N2 O14.50'
_chemical_formula_sum            'C21 H46 Cl2 N2 O14.50'
_chemical_formula_weight         629.50

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           11
_space_group_name_H-M_alt        'P 21/m'
_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'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.432(13)
_cell_length_b                   11.734(14)
_cell_length_c                   13.639(16)
_cell_angle_alpha                90
_cell_angle_beta                 108.53(2)
_cell_angle_gamma                90
_cell_volume                     1583(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    368(2)
_cell_measurement_reflns_used    1911
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.270
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      368(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       'CCD profile fitting'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            9517
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.575
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             2868
_reflns_number_gt                1919
_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       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       'CrystalClear  (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
"dfix1.45cl2o11simucl2 o12 o13 o14 o3 c6 c6'c3delu o3 c6 c6 c3freec11 c11freec6 c6"
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1070P)²+2.7022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2868
_refine_ls_number_parameters     227
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_ref         0.2532
_refine_ls_wR_factor_gt          0.2177
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.009

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 0.61783(14) 0.12720(13) 0.24009(11) 0.1016(6) Uani 1 1 d D U . . .
O2 O 0.86786(16) 0.03053(14) 0.33942(11) 0.0900(6) Uani 1 1 d . . . . .
O3 O 1.10582(8) 0.12611(8) 0.31626(10) 0.1197(7) Uani 1 1 d D U . . .
C1 C 0.6368(3) 0.04448(17) 0.31758(13) 0.1232(10) Uani 1 1 d D U . . .
H1A H 0.5534 0.0028 0.3081 0.148 Uiso 1 1 calc R U . . .
H1B H 0.6630 0.0806 0.3850 0.148 Uiso 1 1 calc R U . . .
C2 C 0.7418(3) -0.0325(2) 0.31093(19) 0.1112(10) Uani 1 1 d . . . . .
H2A H 0.7209 -0.0617 0.2411 0.133 Uiso 1 1 calc R U . . .
H2B H 0.7489 -0.0964 0.3575 0.133 Uiso 1 1 calc R U . . .
C3 C 0.9799(3) -0.0347(3) 0.3391(2) 0.1271(12) Uani 1 1 d . . . . .
H3A H 0.9707 -0.0584 0.2691 0.152 Uiso 1 1 calc R U . . .
H3B H 0.9852 -0.1025 0.3810 0.152 Uiso 1 1 calc R U . . .
C4 C 1.1047(3) 0.0339(3) 0.3813(2) 0.1274(11) Uani 1 1 d . . . . .
H4A H 1.1100 0.0621 0.4494 0.153 Uiso 1 1 calc R U . . .
H4B H 1.1830 -0.0139 0.3885 0.153 Uiso 1 1 calc R U . . .
C6 C 1.22169(15) 0.20191(13) 0.39388(14) 0.146(3) Uani 0.5 1 d D U P . .
H6A H 1.3078 0.1642 0.4121 0.175 Uiso 0.5 1 d R U P . .
H6B H 1.2007 0.2203 0.4557 0.175 Uiso 0.5 1 d R U P . .
C6' C 1.21942(10) 0.19505(13) 0.3287(3) 0.136(2) Uani 0.5 1 d D U P . .
H6C H 1.2216 0.2188 0.2619 0.164 Uiso 0.5 1 d R U P . .
H6D H 1.2993 0.1508 0.3603 0.164 Uiso 0.5 1 d R U P . .
N1 N 0.85334(19) 0.2500 1.22782(13) 0.0514(6) Uani 1 2 d S T P . .
H1C H 0.8249 0.3136 1.2543 0.077 Uiso 0.5 1 d R U P . .
H1E H 0.9464 0.2500 1.2457 0.077 Uiso 1 2 d R U P . .
N2 N 0.78237(19) 0.2500 0.89995(13) 0.0472(6) Uani 1 2 d S T P . .
H2C H 0.7265 0.2500 0.8326 0.057 Uiso 1 2 d R U P . .
H2D H 0.8699 0.2500 0.8973 0.057 Uiso 1 2 d R U P . .
C13 C 0.75875(17) 0.13632(14) 0.94776(12) 0.0510(5) Uani 1 1 d . . . . .
C14 C 0.83040(16) 0.14320(14) 1.06460(11) 0.0472(5) Uani 1 1 d . . . . .
H14A H 0.8072 0.0767 1.0977 0.057 Uiso 1 1 calc R U . . .
H14B H 0.9274 0.1427 1.0780 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7911(2) 0.2500 1.11079(15) 0.0437(7) Uani 1 2 d S T P . .
H15A H 0.6925 0.2500 1.0943 0.052 Uiso 1 2 calc R U P . .
C18 C 0.8244(2) 0.04647(16) 0.89676(14) 0.0715(7) Uani 1 1 d . . . . .
H18A H 0.9189 0.0629 0.9126 0.107 Uiso 1 1 calc R U . . .
H18B H 0.7817 0.0481 0.8232 0.107 Uiso 1 1 calc R U . . .
H18C H 0.8134 -0.0277 0.9227 0.107 Uiso 1 1 calc R U . . .
C19 C 0.60710(19) 0.1108(2) 0.92173(15) 0.0745(7) Uani 1 1 d . . . . .
H19A H 0.5950 0.0328 0.9380 0.112 Uiso 1 1 calc R U . . .
H19B H 0.5625 0.1238 0.8494 0.112 Uiso 1 1 calc R U . . .
H19C H 0.5690 0.1599 0.9615 0.112 Uiso 1 1 calc R U . . .
Cl2 Cl 0.59432(9) 0.2500 0.60836(6) 0.0877(3) Uani 1 2 d DS TU P . .
O11 O 0.7274(6) 0.2500 0.6807(5) 0.0877(3) Uani 0.3 2 d DS T P . .
O12 O 0.4598(7) 0.2500 0.6291(6) 0.322(4) Uani 1 2 d S TU P . .
O13 O 0.5509(5) 0.1521(4) 0.5511(3) 0.1948(17) Uani 0.65 1 d . U P . .
O14 O 0.6255(3) 0.2500 0.5272(3) 0.226(4) Uani 0.5 2 d DS TU P . .
O15 O 0.6444(11) 0.1653(10) 0.6808(7) 0.0877(3) Uani 0.15 1 d . . P . .
O16 O 0.5571(8) 0.2500 0.6973(5) 0.0877(3) Uani 0.3 2 d S T P . .
O17 O 0.7358(10) 0.2500 0.6132(12) 0.198(7) Uani 0.3 2 d S T P . .
Cl1 Cl 0.81829(6) 0.7500 0.05861(5) 0.06026(19) Uani 1 2 d S T P . .
O7 O 0.74371(18) 0.65167(15) 0.06486(13) 0.1105(6) Uani 1 1 d . . . . .
O9 O 0.8489(3) 0.7500 -0.03639(17) 0.1174(9) Uani 1 2 d S T P . .
O10 O 0.9405(3) 0.7500 0.1431(3) 0.1562(16) Uani 1 2 d S T P . .
O1W O 0.7390(3) 0.2500 0.4818(3) 0.30(5) Uiso 0.5 2 d DS . P . .
H1WA H 0.7810 0.1898 0.4896 0.506 Uiso 0.25 1 d R U P . .
C11 C 0.5083(4) 0.2069(7) 0.2034(3) 0.169(3) Uani 0.5 1 d D . P . .
H11A H 0.4260 0.1667 0.1974 0.202 Uiso 0.5 1 d R U P . .
H11D H 0.5045 0.2288 0.1347 0.202 Uiso 0.5 1 d R U P . .
C11' C 0.5103(3) 0.1926(4) 0.2624(3) 0.1102(18) Uani 0.5 1 d D . P . .
H11B H 0.5294 0.2079 0.3348 0.132 Uiso 0.5 1 d R U P . .
H11C H 0.4247 0.1546 0.2366 0.132 Uiso 0.5 1 d R U 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
O1 C1 1.402(2) . ?
O1 C11 1.438(6) . ?
O1 C11' 1.468(5) . ?
O2 C3 1.398(4) . ?
O2 C2 1.450(3) . ?
O3 C6' 1.4000(19) . ?
O3 C4 1.402(4) . ?
O3 C6 1.5998(18) . ?
C1 C2 1.444(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.482(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 C6' 0.886(4) . ?
C6 C6 1.129(3) 4_565 ?
C6 C6' 1.497(3) 4_565 ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6D 1.2090 . ?
C6' C6' 1.290(3) 4_565 ?
C6' C6 1.497(3) 4_565 ?
C6' H6A 1.2679 . ?
C6' H6C 0.9600 . ?
C6' H6D 0.9600 . ?
N1 C15 1.520(3) . ?
N1 H1C 0.9189 . ?
N1 H1E 0.9226 . ?
N2 C13 1.539(2) . ?
N2 C13 1.539(2) 4_565 ?
N2 H2C 0.9183 . ?
N2 H2D 0.9256 . ?
C13 C14 1.532(3) . ?
C13 C18 1.538(3) . ?
C13 C19 1.537(3) . ?
C14 C15 1.517(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C14 1.517(3) 4_565 ?
C15 H15A 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Cl2 O14 1.249(4) . ?
Cl2 O16 1.386(8) . ?
Cl2 O15 1.382(10) 4_565 ?
Cl2 O15 1.382(10) . ?
Cl2 O13 1.382(4) . ?
Cl2 O13 1.382(4) 4_565 ?
Cl2 O11 1.425(6) . ?
Cl2 O17 1.456(11) . ?
Cl2 O12 1.518(9) . ?
O11 O17 0.952(18) . ?
O11 O15 1.319(12) . ?
O11 O15 1.319(12) 4_565 ?
O12 O16 1.138(9) . ?
O13 O14 1.481(5) . ?
O13 O15 1.734(9) . ?
O14 O17 1.356(12) . ?
O14 O13 1.481(5) 4_565 ?
O14 O1W 1.501(5) . ?
O15 O16 1.413(13) . ?
O15 O17 1.818(17) . ?
O16 O15 1.413(13) 4_565 ?
O17 O1W 1.803(17) . ?
O17 O15 1.818(17) 4_565 ?
Cl1 O7 1.409(2) . ?
Cl1 O7 1.409(2) 4_575 ?
Cl1 O10 1.421(3) . ?
Cl1 O9 1.430(3) . ?
O1W H1WA 0.8200 . ?
C11 C11' 0.816(6) . ?
C11 C11 1.011(15) 4_565 ?
C11 C11' 1.423(8) 4_565 ?
C11 H11A 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11C 1.2631 . ?
C11' C11' 1.346(10) 4_565 ?
C11' C11 1.423(8) 4_565 ?
C11' H11A 1.0755 . ?
C11' H11B 0.9599 . ?
C11' H11C 0.9600 . ?

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
C1 O1 C11 128.3(3) . . ?
C1 O1 C11' 98.1(2) . . ?
C11 O1 C11' 32.6(2) . . ?
C3 O2 C2 114.1(2) . . ?
C6' O3 C4 123.14(17) . . ?
C6' O3 C6 33.51(18) . . ?
C4 O3 C6 99.60(16) . . ?
O1 C1 C2 108.3(2) . . ?
O1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 O2 107.8(2) . . ?
C1 C2 H2A 110.1 . . ?
O2 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
O2 C2 H2B 110.1 . . ?
H2A C2 H2B 108.5 . . ?
O2 C3 C4 109.5(3) . . ?
O2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
O2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
O3 C4 C3 110.9(2) . . ?
O3 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
O3 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6' C6 C6 95.21(14) . 4_565 ?
C6' C6 C6' 59.1(2) . 4_565 ?
C6 C6 C6' 36.11(14) 4_565 4_565 ?
C6' C6 O3 60.77(12) . . ?
C6 C6 O3 123.77(8) 4_565 . ?
C6' C6 O3 100.95(15) 4_565 . ?
C6' C6 H6A 86.7 . . ?
C6 C6 H6A 117.4 4_565 . ?
C6' C6 H6A 111.2 4_565 . ?
O3 C6 H6A 111.3 . . ?
C6' C6 H6B 163.9 . . ?
C6 C6 H6B 77.0 4_565 . ?
C6' C6 H6B 112.0 4_565 . ?
O3 C6 H6B 111.8 . . ?
H6A C6 H6B 109.4 . . ?
C6' C6 H6D 51.8 . . ?
C6 C6 H6D 119.7 4_565 . ?
C6' C6 H6D 93.5 4_565 . ?
O3 C6 H6D 86.0 . . ?
H6A C6 H6D 35.5 . . ?
H6B C6 H6D 144.2 . . ?
C6 C6' C6' 84.79(14) . 4_565 ?
C6 C6' O3 85.7(2) . . ?
C6' C6' O3 125.30(9) 4_565 . ?
C6 C6' C6 48.68(19) . 4_565 ?
C6' C6' C6 36.11(14) 4_565 4_565 ?
O3 C6' C6 113.1(2) . 4_565 ?
C6 C6' H6A 49.1 . . ?
C6' C6' H6A 106.6 4_565 . ?
O3 C6' H6A 106.8 . . ?
C6 C6' H6A 80.1 4_565 . ?
C6 C6' H6C 157.7 . . ?
C6' C6' H6C 73.1 4_565 . ?
O3 C6' H6C 109.1 . . ?
C6 C6' H6C 109.2 4_565 . ?
H6A C6' H6C 134.8 . . ?
C6 C6' H6D 81.7 . . ?
C6' C6' H6D 122.7 4_565 . ?
O3 C6' H6D 108.8 . . ?
C6 C6' H6D 108.8 4_565 . ?
H6A C6' H6D 33.2 . . ?
H6C C6' H6D 107.7 . . ?
C15 N1 H1C 109.3 . . ?
C15 N1 H1E 109.9 . . ?
H1C N1 H1E 109.9 . . ?
C13 N2 C13 120.2(2) . 4_565 ?
C13 N2 H2C 106.7 . . ?
C13 N2 H2C 106.7 4_565 . ?
C13 N2 H2D 108.0 . . ?
C13 N2 H2D 108.0 4_565 . ?
H2C N2 H2D 106.4 . . ?
C14 C13 C18 111.49(15) . . ?
C14 C13 C19 112.12(16) . . ?
C18 C13 C19 109.60(16) . . ?
C14 C13 N2 107.71(14) . . ?
C18 C13 N2 104.38(17) . . ?
C19 C13 N2 111.26(15) . . ?
C15 C14 C13 111.63(14) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C14 111.5(2) 4_565 . ?
C14 C15 N1 110.76(11) 4_565 . ?
C14 C15 N1 110.76(11) . . ?
C14 C15 H15A 107.9 4_565 . ?
C14 C15 H15A 107.9 . . ?
N1 C15 H15A 107.9 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O14 Cl2 O16 178.9(3) . . ?
O14 Cl2 O15 119.2(5) . 4_565 ?
O16 Cl2 O15 61.4(5) . 4_565 ?
O14 Cl2 O15 119.2(5) . . ?
O16 Cl2 O15 61.4(5) . . ?
O15 Cl2 O15 92.0(8) 4_565 . ?
O14 Cl2 O13 68.3(2) . . ?
O16 Cl2 O13 111.2(3) . . ?
O15 Cl2 O13 169.6(5) 4_565 . ?
O15 Cl2 O13 77.7(5) . . ?
O14 Cl2 O13 68.3(2) . 4_565 ?
O16 Cl2 O13 111.2(3) . 4_565 ?
O15 Cl2 O13 77.7(5) 4_565 4_565 ?
O15 Cl2 O13 169.6(5) . 4_565 ?
O13 Cl2 O13 112.5(3) . 4_565 ?
O14 Cl2 O11 98.2(3) . . ?
O16 Cl2 O11 82.9(4) . . ?
O15 Cl2 O11 56.0(5) 4_565 . ?
O15 Cl2 O11 56.0(5) . . ?
O13 Cl2 O11 117.6(2) . . ?
O13 Cl2 O11 117.6(2) 4_565 . ?
O14 Cl2 O17 59.6(6) . . ?
O16 Cl2 O17 121.5(7) . . ?
O15 Cl2 O17 79.6(6) 4_565 . ?
O15 Cl2 O17 79.6(6) . . ?
O13 Cl2 O17 99.9(4) . . ?
O13 Cl2 O17 99.9(4) 4_565 . ?
O11 Cl2 O17 38.6(7) . . ?
O14 Cl2 O12 133.0(3) . . ?
O16 Cl2 O12 45.9(4) . . ?
O15 Cl2 O12 91.6(5) 4_565 . ?
O15 Cl2 O12 91.6(5) . . ?
O13 Cl2 O12 87.1(3) . . ?
O13 Cl2 O12 87.1(3) 4_565 . ?
O11 Cl2 O12 128.8(4) . . ?
O17 Cl2 O12 167.4(7) . . ?
O17 O11 O15 105.2(6) . . ?
O17 O11 O15 105.2(6) . 4_565 ?
O15 O11 O15 97.9(11) . 4_565 ?
O17 O11 Cl2 72.5(7) . . ?
O15 O11 Cl2 60.3(5) . . ?
O15 O11 Cl2 60.3(5) 4_565 . ?
O16 O12 Cl2 60.9(6) . . ?
Cl2 O13 O14 51.6(2) . . ?
Cl2 O13 O15 51.1(4) . . ?
O14 O13 O15 89.4(5) . . ?
Cl2 O14 O17 67.8(7) . . ?
Cl2 O14 O13 60.1(2) . . ?
O17 O14 O13 99.8(5) . . ?
Cl2 O14 O13 60.1(2) . 4_565 ?
O17 O14 O13 99.8(5) . 4_565 ?
O13 O14 O13 101.7(4) . 4_565 ?
Cl2 O14 O1W 145.9(3) . . ?
O17 O14 O1W 78.1(7) . . ?
O13 O14 O1W 129.0(2) . . ?
O13 O14 O1W 129.0(2) 4_565 . ?
O11 O15 Cl2 63.7(6) . . ?
O11 O15 O16 85.8(8) . . ?
Cl2 O15 O16 59.4(5) . . ?
O11 O15 O13 102.9(7) . . ?
Cl2 O15 O13 51.1(3) . . ?
O16 O15 O13 92.4(6) . . ?
O11 O15 O17 30.3(5) . . ?
Cl2 O15 O17 52.0(5) . . ?
O16 O15 O17 99.4(7) . . ?
O13 O15 O17 75.4(6) . . ?
O12 O16 Cl2 73.2(6) . . ?
O12 O16 O15 108.9(6) . 4_565 ?
Cl2 O16 O15 59.2(5) . 4_565 ?
O12 O16 O15 108.9(6) . . ?
Cl2 O16 O15 59.2(5) . . ?
O15 O16 O15 89.4(11) 4_565 . ?
O11 O17 O14 121.5(11) . . ?
O11 O17 Cl2 69.0(9) . . ?
O14 O17 Cl2 52.6(4) . . ?
O11 O17 O1W 176.1(10) . . ?
O14 O17 O1W 54.5(6) . . ?
Cl2 O17 O1W 107.1(7) . . ?
O11 O17 O15 44.4(6) . 4_565 ?
O14 O17 O15 90.1(6) . 4_565 ?
Cl2 O17 O15 48.4(5) . 4_565 ?
O1W O17 O15 133.1(6) . 4_565 ?
O11 O17 O15 44.4(6) . . ?
O14 O17 O15 90.1(6) . . ?
Cl2 O17 O15 48.4(5) . . ?
O1W O17 O15 133.1(6) . . ?
O15 O17 O15 66.3(9) 4_565 . ?
O7 Cl1 O7 109.92(19) . 4_575 ?
O7 Cl1 O10 108.73(12) . . ?
O7 Cl1 O10 108.73(12) 4_575 . ?
O7 Cl1 O9 109.97(10) . . ?
O7 Cl1 O9 109.97(10) 4_575 . ?
O10 Cl1 O9 109.5(2) . . ?
O14 O1W O17 47.4(4) . . ?
O14 O1W H1WA 113.9 . . ?
O17 O1W H1WA 92.8 . . ?
C11' C11 C11 101.9(7) . 4_565 ?
C11' C11 C11' 67.8(7) . 4_565 ?
C11 C11 C11' 34.1(3) 4_565 4_565 ?
C11' C11 O1 75.8(5) . . ?
C11 C11 O1 130.6(3) 4_565 . ?
C11' C11 O1 118.3(3) 4_565 . ?
C11' C11 H11A 74.1 . . ?
C11 C11 H11A 119.4 4_565 . ?
C11' C11 H11A 107.9 4_565 . ?
O1 C11 H11A 107.5 . . ?
C11' C11 H11D 176.3 . . ?
C11 C11 H11D 74.5 4_565 . ?
C11' C11 H11D 108.6 4_565 . ?
O1 C11 H11D 107.2 . . ?
H11A C11 H11D 106.9 . . ?
C11' C11 H11C 49.5 . . ?
C11 C11 H11C 119.1 4_565 . ?
C11' C11 H11C 95.0 4_565 . ?
O1 C11 H11C 97.0 . . ?
H11A C11 H11C 24.6 . . ?
H11D C11 H11C 131.4 . . ?
C11 C11' C11' 78.1(7) . 4_565 ?
C11 C11' C11 44.0(8) . 4_565 ?
C11' C11' C11 34.1(3) 4_565 4_565 ?
C11 C11' O1 71.7(5) . . ?
C11' C11' O1 121.5(2) 4_565 . ?
C11 C11' O1 101.0(3) 4_565 . ?
C11 C11' H11A 59.1 . . ?
C11' C11' H11A 106.4 4_565 . ?
C11 C11' H11A 84.6 4_565 . ?
O1 C11' H11A 99.2 . . ?
C11 C11' H11B 155.2 . . ?
C11' C11' H11B 79.2 4_565 . ?
C11 C11' H11B 112.8 4_565 . ?
O1 C11' H11B 112.8 . . ?
H11A C11' H11B 138.5 . . ?
C11 C11' H11C 90.3 . . ?
C11' C11' H11C 117.7 4_565 . ?
C11 C11' H11C 109.5 4_565 . ?
O1 C11' H11C 111.4 . . ?
H11A C11' H11C 31.2 . . ?
H11B C11' H11C 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 O1 C1 C2 166.5(3) . . . . ?
C11' O1 C1 C2 -180.0(2) . . . . ?
O1 C1 C2 O2 67.4(2) . . . . ?
C3 O2 C2 C1 178.34(19) . . . . ?
C2 O2 C3 C4 -173.2(2) . . . . ?
C6' O3 C4 C3 -170.2(2) . . . . ?
C6 O3 C4 C3 163.9(2) . . . . ?
O2 C3 C4 O3 -65.6(3) . . . . ?
C4 O3 C6 C6' 138.5(2) . . . . ?
C6' O3 C6 C6 75.58(15) . . . 4_565 ?
C4 O3 C6 C6 -145.94(14) . . . 4_565 ?
C6' O3 C6 C6' 44.95(17) . . . 4_565 ?
C4 O3 C6 C6' -176.57(18) . . . 4_565 ?
C6 C6 C6' C6' 0.002(1) 4_565 . . 4_565 ?
O3 C6 C6' C6' 126.06(8) . . . 4_565 ?
C6 C6 C6' O3 -126.06(8) 4_565 . . . ?
C6' C6 C6' O3 -126.06(8) 4_565 . . . ?
C6' C6 C6' C6 -0.002(1) 4_565 . . 4_565 ?
O3 C6 C6' C6 126.06(8) . . . 4_565 ?
C4 O3 C6' C6 -51.3(3) . . . . ?
C4 O3 C6' C6' -131.84(18) . . . 4_565 ?
C6 O3 C6' C6' -80.53(17) . . . 4_565 ?
C4 O3 C6' C6 -92.6(2) . . . 4_565 ?
C6 O3 C6' C6 -41.3(2) . . . 4_565 ?
C13 N2 C13 C14 -48.2(2) 4_565 . . . ?
C13 N2 C13 C18 -166.81(13) 4_565 . . . ?
C13 N2 C13 C19 75.1(2) 4_565 . . . ?
C18 C13 C14 C15 165.42(16) . . . . ?
C19 C13 C14 C15 -71.3(2) . . . . ?
N2 C13 C14 C15 51.5(2) . . . . ?
C13 C14 C15 C14 -61.2(2) . . . 4_565 ?
C13 C14 C15 N1 174.97(15) . . . . ?
O14 Cl2 O11 O17 0.000(4) . . . . ?
O16 Cl2 O11 O17 180.000(4) . . . . ?
O15 Cl2 O11 O17 -119.8(6) 4_565 . . . ?
O15 Cl2 O11 O17 119.8(6) . . . . ?
O13 Cl2 O11 O17 69.8(3) . . . . ?
O13 Cl2 O11 O17 -69.8(3) 4_565 . . . ?
O12 Cl2 O11 O17 180.000(4) . . . . ?
O14 Cl2 O11 O15 -119.8(6) . . . . ?
O16 Cl2 O11 O15 60.2(6) . . . . ?
O15 Cl2 O11 O15 120.3(12) 4_565 . . . ?
O13 Cl2 O11 O15 -50.1(7) . . . . ?
O13 Cl2 O11 O15 170.4(6) 4_565 . . . ?
O17 Cl2 O11 O15 -119.8(6) . . . . ?
O12 Cl2 O11 O15 60.2(6) . . . . ?
O14 Cl2 O11 O15 119.8(6) . . . 4_565 ?
O16 Cl2 O11 O15 -60.2(6) . . . 4_565 ?
O15 Cl2 O11 O15 -120.3(12) . . . 4_565 ?
O13 Cl2 O11 O15 -170.4(6) . . . 4_565 ?
O13 Cl2 O11 O15 50.1(7) 4_565 . . 4_565 ?
O17 Cl2 O11 O15 119.8(6) . . . 4_565 ?
O12 Cl2 O11 O15 -60.2(6) . . . 4_565 ?
O14 Cl2 O12 O16 180.000(3) . . . . ?
O15 Cl2 O12 O16 -46.0(4) 4_565 . . . ?
O15 Cl2 O12 O16 46.0(4) . . . . ?
O13 Cl2 O12 O16 123.64(18) . . . . ?
O13 Cl2 O12 O16 -123.64(18) 4_565 . . . ?
O11 Cl2 O12 O16 0.000(2) . . . . ?
O17 Cl2 O12 O16 0.000(6) . . . . ?
O16 Cl2 O13 O14 179.0(3) . . . . ?
O15 Cl2 O13 O14 -138(3) 4_565 . . . ?
O15 Cl2 O13 O14 -128.6(5) . . . . ?
O13 Cl2 O13 O14 53.5(4) 4_565 . . . ?
O11 Cl2 O13 O14 -88.0(4) . . . . ?
O17 Cl2 O13 O14 -51.6(6) . . . . ?
O12 Cl2 O13 O14 139.1(3) . . . . ?
O14 Cl2 O13 O15 128.6(5) . . . . ?
O16 Cl2 O13 O15 -52.5(6) . . . . ?
O15 Cl2 O13 O15 -9(2) 4_565 . . . ?
O13 Cl2 O13 O15 -177.9(6) 4_565 . . . ?
O11 Cl2 O13 O15 40.6(6) . . . . ?
O17 Cl2 O13 O15 77.0(7) . . . . ?
O12 Cl2 O13 O15 -92.3(6) . . . . ?
O15 Cl2 O14 O17 55.5(5) 4_565 . . . ?
O15 Cl2 O14 O17 -55.5(5) . . . . ?
O13 Cl2 O14 O17 -116.5(2) . . . . ?
O13 Cl2 O14 O17 116.5(2) 4_565 . . . ?
O11 Cl2 O14 O17 0.000(3) . . . . ?
O12 Cl2 O14 O17 180.000(3) . . . . ?
O15 Cl2 O14 O13 172.0(5) 4_565 . . . ?
O15 Cl2 O14 O13 61.1(5) . . . . ?
O13 Cl2 O14 O13 -126.9(4) 4_565 . . . ?
O11 Cl2 O14 O13 116.5(2) . . . . ?
O17 Cl2 O14 O13 116.5(2) . . . . ?
O12 Cl2 O14 O13 -63.5(2) . . . . ?
O15 Cl2 O14 O13 -61.1(5) 4_565 . . 4_565 ?
O15 Cl2 O14 O13 -172.0(5) . . . 4_565 ?
O13 Cl2 O14 O13 126.9(4) . . . 4_565 ?
O11 Cl2 O14 O13 -116.5(2) . . . 4_565 ?
O17 Cl2 O14 O13 -116.5(2) . . . 4_565 ?
O12 Cl2 O14 O13 63.5(2) . . . 4_565 ?
O15 Cl2 O14 O1W 55.5(5) 4_565 . . . ?
O15 Cl2 O14 O1W -55.5(5) . . . . ?
O13 Cl2 O14 O1W -116.5(2) . . . . ?
O13 Cl2 O14 O1W 116.5(2) 4_565 . . . ?
O11 Cl2 O14 O1W 0.000(2) . . . . ?
O17 Cl2 O14 O1W 0.000(1) . . . . ?
O12 Cl2 O14 O1W 180.000(1) . . . . ?
O15 O13 O14 Cl2 -37.5(4) . . . . ?
Cl2 O13 O14 O17 57.2(6) . . . . ?
O15 O13 O14 O17 19.7(7) . . . . ?
Cl2 O13 O14 O13 -45.1(3) . . . 4_565 ?
O15 O13 O14 O13 -82.6(5) . . . 4_565 ?
Cl2 O13 O14 O1W 139.8(4) . . . . ?
O15 O13 O14 O1W 102.3(5) . . . . ?
O17 O11 O15 Cl2 -59.0(7) . . . . ?
O15 O11 O15 Cl2 49.2(7) 4_565 . . . ?
O17 O11 O15 O16 -116.8(7) . . . . ?
O15 O11 O15 O16 -8.6(8) 4_565 . . . ?
Cl2 O11 O15 O16 -57.8(4) . . . . ?
O17 O11 O15 O13 -25.3(9) . . . . ?
O15 O11 O15 O13 82.9(8) 4_565 . . . ?
Cl2 O11 O15 O13 33.7(4) . . . . ?
O15 O11 O15 O17 108.2(8) 4_565 . . . ?
Cl2 O11 O15 O17 59.0(7) . . . . ?
O14 Cl2 O15 O11 79.6(5) . . . . ?
O16 Cl2 O15 O11 -101.4(6) . . . . ?
O15 Cl2 O15 O11 -45.7(8) 4_565 . . . ?
O13 Cl2 O15 O11 136.0(5) . . . . ?
O13 Cl2 O15 O11 -55(3) 4_565 . . . ?
O17 Cl2 O15 O11 33.4(6) . . . . ?
O12 Cl2 O15 O11 -137.4(5) . . . . ?
O14 Cl2 O15 O16 -179.0(3) . . . . ?
O15 Cl2 O15 O16 55.7(7) 4_565 . . . ?
O13 Cl2 O15 O16 -122.7(5) . . . . ?
O13 Cl2 O15 O16 47(3) 4_565 . . . ?
O11 Cl2 O15 O16 101.4(6) . . . . ?
O17 Cl2 O15 O16 134.7(6) . . . . ?
O12 Cl2 O15 O16 -36.0(4) . . . . ?
O14 Cl2 O15 O13 -56.3(4) . . . . ?
O16 Cl2 O15 O13 122.7(5) . . . . ?
O15 Cl2 O15 O13 178.3(5) 4_565 . . . ?
O13 Cl2 O15 O13 169(3) 4_565 . . . ?
O11 Cl2 O15 O13 -136.0(5) . . . . ?
O17 Cl2 O15 O13 -102.6(5) . . . . ?
O12 Cl2 O15 O13 86.6(3) . . . . ?
O14 Cl2 O15 O17 46.3(6) . . . . ?
O16 Cl2 O15 O17 -134.7(6) . . . . ?
O15 Cl2 O15 O17 -79.1(7) 4_565 . . . ?
O13 Cl2 O15 O17 102.6(5) . . . . ?
O13 Cl2 O15 O17 -88(3) 4_565 . . . ?
O11 Cl2 O15 O17 -33.4(6) . . . . ?
O12 Cl2 O15 O17 -170.8(5) . . . . ?
Cl2 O13 O15 O11 -39.7(5) . . . . ?
O14 O13 O15 O11 -2.0(7) . . . . ?
O14 O13 O15 Cl2 37.8(3) . . . . ?
Cl2 O13 O15 O16 46.5(5) . . . . ?
O14 O13 O15 O16 84.3(6) . . . . ?
Cl2 O13 O15 O17 -52.6(4) . . . . ?
O14 O13 O15 O17 -14.9(4) . . . . ?
Cl2 O12 O16 O15 48.0(6) . . . 4_565 ?
Cl2 O12 O16 O15 -48.0(6) . . . . ?
O15 Cl2 O16 O12 125.0(5) 4_565 . . . ?
O15 Cl2 O16 O12 -125.0(5) . . . . ?
O13 Cl2 O16 O12 -63.1(2) . . . . ?
O13 Cl2 O16 O12 63.1(2) 4_565 . . . ?
O11 Cl2 O16 O12 180.000(2) . . . . ?
O17 Cl2 O16 O12 180.000(2) . . . . ?
O15 Cl2 O16 O15 110.0(10) . . . 4_565 ?
O13 Cl2 O16 O15 171.9(5) . . . 4_565 ?
O13 Cl2 O16 O15 -61.9(6) 4_565 . . 4_565 ?
O11 Cl2 O16 O15 55.0(5) . . . 4_565 ?
O17 Cl2 O16 O15 55.0(5) . . . 4_565 ?
O12 Cl2 O16 O15 -125.0(5) . . . 4_565 ?
O15 Cl2 O16 O15 -110.0(10) 4_565 . . . ?
O13 Cl2 O16 O15 61.9(6) . . . . ?
O13 Cl2 O16 O15 -171.9(5) 4_565 . . . ?
O11 Cl2 O16 O15 -55.0(5) . . . . ?
O17 Cl2 O16 O15 -55.0(5) . . . . ?
O12 Cl2 O16 O15 125.0(5) . . . . ?
O11 O15 O16 O12 117.7(7) . . . . ?
Cl2 O15 O16 O12 56.0(6) . . . . ?
O13 O15 O16 O12 15.0(8) . . . . ?
O17 O15 O16 O12 90.5(8) . . . . ?
O11 O15 O16 Cl2 61.7(5) . . . . ?
O13 O15 O16 Cl2 -41.0(3) . . . . ?
O17 O15 O16 Cl2 34.6(5) . . . . ?
O11 O15 O16 O15 7.9(7) . . . 4_565 ?
Cl2 O15 O16 O15 -53.8(5) . . . 4_565 ?
O13 O15 O16 O15 -94.8(6) . . . 4_565 ?
O17 O15 O16 O15 -19.2(8) . . . 4_565 ?
O15 O11 O17 O14 51.4(6) . . . . ?
O15 O11 O17 O14 -51.4(6) 4_565 . . . ?
Cl2 O11 O17 O14 0.000(2) . . . . ?
O15 O11 O17 Cl2 51.4(6) . . . . ?
O15 O11 O17 Cl2 -51.4(6) 4_565 . . . ?
O15 O11 O17 O15 102.8(12) . . . 4_565 ?
Cl2 O11 O17 O15 51.4(6) . . . 4_565 ?
O15 O11 O17 O15 -102.8(12) 4_565 . . . ?
Cl2 O11 O17 O15 -51.4(6) . . . . ?
Cl2 O14 O17 O11 0.000(2) . . . . ?
O13 O14 O17 O11 -51.9(3) . . . . ?
O13 O14 O17 O11 51.9(3) 4_565 . . . ?
O1W O14 O17 O11 180.000(3) . . . . ?
O13 O14 O17 Cl2 -51.9(3) . . . . ?
O13 O14 O17 Cl2 51.9(3) 4_565 . . . ?
O1W O14 O17 Cl2 180.000(1) . . . . ?
Cl2 O14 O17 O1W 180.000(1) . . . . ?
O13 O14 O17 O1W 128.1(3) . . . . ?
O13 O14 O17 O1W -128.1(3) 4_565 . . . ?
Cl2 O14 O17 O15 -33.1(5) . . . 4_565 ?
O13 O14 O17 O15 -85.1(5) . . . 4_565 ?
O13 O14 O17 O15 18.8(6) 4_565 . . 4_565 ?
O1W O14 O17 O15 146.9(5) . . . 4_565 ?
Cl2 O14 O17 O15 33.1(5) . . . . ?
O13 O14 O17 O15 -18.8(6) . . . . ?
O13 O14 O17 O15 85.1(5) 4_565 . . . ?
O1W O14 O17 O15 -146.9(5) . . . . ?
O14 Cl2 O17 O11 180.000(2) . . . . ?
O16 Cl2 O17 O11 0.000(2) . . . . ?
O15 Cl2 O17 O11 47.0(4) 4_565 . . . ?
O15 Cl2 O17 O11 -47.0(4) . . . . ?
O13 Cl2 O17 O11 -122.4(2) . . . . ?
O13 Cl2 O17 O11 122.4(2) 4_565 . . . ?
O12 Cl2 O17 O11 0.000(9) . . . . ?
O16 Cl2 O17 O14 180.000(3) . . . . ?
O15 Cl2 O17 O14 -133.0(4) 4_565 . . . ?
O15 Cl2 O17 O14 133.0(4) . . . . ?
O13 Cl2 O17 O14 57.6(2) . . . . ?
O13 Cl2 O17 O14 -57.6(2) 4_565 . . . ?
O11 Cl2 O17 O14 180.000(2) . . . . ?
O12 Cl2 O17 O14 180.000(11) . . . . ?
O14 Cl2 O17 O1W 0.000(1) . . . . ?
O16 Cl2 O17 O1W 180.000(1) . . . . ?
O15 Cl2 O17 O1W -133.0(4) 4_565 . . . ?
O15 Cl2 O17 O1W 133.0(4) . . . . ?
O13 Cl2 O17 O1W 57.6(2) . . . . ?
O13 Cl2 O17 O1W -57.6(2) 4_565 . . . ?
O11 Cl2 O17 O1W 180.000(4) . . . . ?
O12 Cl2 O17 O1W 180.000(10) . . . . ?
O14 Cl2 O17 O15 133.0(4) . . . 4_565 ?
O16 Cl2 O17 O15 -47.0(4) . . . 4_565 ?
O15 Cl2 O17 O15 -94.0(9) . . . 4_565 ?
O13 Cl2 O17 O15 -169.4(5) . . . 4_565 ?
O13 Cl2 O17 O15 75.5(5) 4_565 . . 4_565 ?
O11 Cl2 O17 O15 -47.0(4) . . . 4_565 ?
O12 Cl2 O17 O15 -47.0(4) . . . 4_565 ?
O14 Cl2 O17 O15 -133.0(4) . . . . ?
O16 Cl2 O17 O15 47.0(4) . . . . ?
O15 Cl2 O17 O15 94.0(9) 4_565 . . . ?
O13 Cl2 O17 O15 -75.5(5) . . . . ?
O13 Cl2 O17 O15 169.4(5) 4_565 . . . ?
O11 Cl2 O17 O15 47.0(4) . . . . ?
O12 Cl2 O17 O15 47.0(4) . . . . ?
Cl2 O15 O17 O11 102.7(8) . . . . ?
O16 O15 O17 O11 64.4(8) . . . . ?
O13 O15 O17 O11 154.5(9) . . . . ?
O11 O15 O17 O14 -138.2(8) . . . . ?
Cl2 O15 O17 O14 -35.5(4) . . . . ?
O16 O15 O17 O14 -73.8(6) . . . . ?
O13 O15 O17 O14 16.3(5) . . . . ?
O11 O15 O17 Cl2 -102.7(8) . . . . ?
O16 O15 O17 Cl2 -38.3(5) . . . . ?
O13 O15 O17 Cl2 51.8(4) . . . . ?
O11 O15 O17 O1W -175.8(10) . . . . ?
Cl2 O15 O17 O1W -73.1(8) . . . . ?
O16 O15 O17 O1W -111.4(7) . . . . ?
O13 O15 O17 O1W -21.3(8) . . . . ?
O11 O15 O17 O15 -48.2(7) . . . 4_565 ?
Cl2 O15 O17 O15 54.6(4) . . . 4_565 ?
O16 O15 O17 O15 16.3(7) . . . 4_565 ?
O13 O15 O17 O15 106.3(4) . . . 4_565 ?
Cl2 O14 O1W O17 0.000(3) . . . . ?
O13 O14 O1W O17 -93.0(3) . . . . ?
O13 O14 O1W O17 93.0(3) 4_565 . . . ?
Cl2 O17 O1W O14 0.000(3) . . . . ?
O15 O17 O1W O14 -48.4(7) 4_565 . . . ?
O15 O17 O1W O14 48.4(7) . . . . ?
C1 O1 C11 C11' 25.5(7) . . . . ?
C1 O1 C11 C11 119.1(2) . . . 4_565 ?
C11' O1 C11 C11 93.6(5) . . . 4_565 ?
C1 O1 C11 C11' 80.0(5) . . . 4_565 ?
C11' O1 C11 C11' 54.5(5) . . . 4_565 ?
C11 C11 C11' C11' 0.000(1) 4_565 . . 4_565 ?
O1 C11 C11' C11' 129.2(2) . . . 4_565 ?
C11' C11 C11' C11 0.000(2) 4_565 . . 4_565 ?
O1 C11 C11' C11 129.2(2) . . . 4_565 ?
C11 C11 C11' O1 -129.2(2) 4_565 . . . ?
C11' C11 C11' O1 -129.2(2) 4_565 . . . ?
C1 O1 C11' C11 -160.0(5) . . . . ?
C1 O1 C11' C11' 137.18(13) . . . 4_565 ?
C11 O1 C11' C11' -62.8(5) . . . 4_565 ?
C1 O1 C11' C11 166.7(3) . . . 4_565 ?
C11 O1 C11' C11 -33.3(6) . . . 4_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O2 0.82 3.11 3.724(5) 133.4 .
N1 H1C O2 0.92 2.14 2.971(3) 150.6 4_566
N1 H1C O1 0.92 2.22 2.899(4) 130.3 4_566
N1 H1E O3 0.92 2.19 2.913(3) 134.8 4_566
N1 H1E O3 0.92 2.19 2.913(3) 134.8 1_556
N2 H2C O15 0.92 2.21 3.042(9) 150.6 4_565
N2 H2C O11 0.92 2.07 2.860(7) 142.7 .
N2 H2C O16 0.92 2.11 3.006(7) 164.5 .
N2 H2C O15 0.92 2.21 3.042(9) 150.6 .

_refine_diff_density_max         0.567
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.077

