# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# 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 
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data_jm205_0m
_database_code_depnum_ccdc_archive 'CCDC 1053907'
_audit_update_record             
;
2015-03-31 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_audit_creation_date             2015-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H12 N, C21 H23 Cl N2 O3, H2 O, O'
_chemical_formula_sum            'C32 H37 Cl N3 O5'
_chemical_formula_weight         579.09
_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.4537(14)
_cell_length_b                   9.1572(8)
_cell_length_c                   43.467(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.602(4)
_cell_angle_gamma                90
_cell_volume                     6144.8(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4057
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            41706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.391
_diffrn_reflns_theta_min         0.938
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4167
_reflns_number_total             7443
_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, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7443
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.0937
_refine_ls_restrained_S_all      1.039
_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)+(0.1328P)²+17.2033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.2803
_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,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C27B-C32B
 1.39 with sigma of 0.01
 C32B-C31B
 1.39 with sigma of 0.01
 C31B-C30B
 1.39 with sigma of 0.01
 C30B-C29B
 1.39 with sigma of 0.01
 C21B-C26B
 1.39 with sigma of 0.01
 C26B-C25B
 1.39 with sigma of 0.01
 C25B-C24B
 1.39 with sigma of 0.01
 C24B-C23B
 1.39 with sigma of 0.01
 C21B-C22B
 1.39 with sigma of 0.01
 C23B-C22B
 1.39 with sigma of 0.01
 C27B-C28B
 1.39 with sigma of 0.01
 C29B-C28B
 1.39 with sigma of 0.01
 C21A-C22A
 1.39 with sigma of 0.01
 C22A-C23A
 1.39 with sigma of 0.01
 C23A-C24A
 1.39 with sigma of 0.01
 C24A-C25A
 1.39 with sigma of 0.01
 C27A-C28A
 1.39 with sigma of 0.01
 C28A-C29A
 1.39 with sigma of 0.01
 C29A-C30A
 1.39 with sigma of 0.01
 C30A-C31A
 1.39 with sigma of 0.01
 C27A-C32A
 1.39 with sigma of 0.01
 C31A-C32A
 1.39 with sigma of 0.01
 C21A-C26A
 1.39 with sigma of 0.01
 C25A-C26A
 1.39 with sigma of 0.01
3. Others
 Sof(H20A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=
 Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32A)=Sof(Cl1A)=1-FVAR(1)
 Sof(H20)=Sof(C21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=
 Sof(H24B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(C28B)=
 Sof(H28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(C31B)=Sof(H31B)=Sof(C32B)=
 Sof(H32B)=Sof(Cl1B)=FVAR(1)
4.a Free rotating group:
 O5(H5A,H5B)
4.b Ternary CH refined with riding coordinates:
 C20(H20), C20(H20A)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C14(H14A,H14B), C15(H15A,H15B), C16(H16B,H16A), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C22A(H22A), C22B(H22B), C23A(H23A), C23B(H23B), C24A(H24A), C24B(H24B),
 C25A(H25A), C25B(H25B), C26A(H26A), C26B(H26B), C28A(H28A), C28B(H28B),
 C29A(H29A), C29B(H29B), C31A(H31A), C31B(H31B), C32A(H32A), C32B(H32B)
4.e Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.4368(3) 0.4952(6) 0.05231(10) 0.0520(13) Uani 1 1 d . . . . .
H1D H 0.4997 0.5118 0.0506 0.062 Uiso 1 1 calc R . . . .
H1E H 0.4181 0.4245 0.0361 0.062 Uiso 1 1 calc R . . . .
C2 C 0.4211(3) 0.4304(4) 0.08328(10) 0.0382(10) Uani 1 1 d . . . . .
C3 C 0.3373(3) 0.4145(5) 0.09225(10) 0.0428(11) Uani 1 1 d . . . . .
H3 H 0.2906 0.4456 0.0789 0.051 Uiso 1 1 calc R . . . .
C4 C 0.3198(3) 0.3525(5) 0.12112(11) 0.0445(11) Uani 1 1 d . . . . .
H4 H 0.2618 0.3449 0.1273 0.053 Uiso 1 1 calc R . . . .
C5 C 0.3858(3) 0.3039(5) 0.14001(10) 0.0427(11) Uani 1 1 d . . . . .
H5 H 0.3733 0.2616 0.1593 0.051 Uiso 1 1 calc R . . . .
C6 C 0.4717(3) 0.3150(4) 0.13173(9) 0.0349(9) Uani 1 1 d . . . . .
C7 C 0.5416(3) 0.2592(5) 0.15126(11) 0.0429(11) Uani 1 1 d . . . . .
H7 H 0.5292 0.2156 0.1704 0.051 Uiso 1 1 calc R . . . .
C8 C 0.6260(3) 0.2678(5) 0.14269(12) 0.0458(11) Uani 1 1 d . . . . .
H8 H 0.6714 0.2272 0.1554 0.055 Uiso 1 1 calc R . . . .
C9 C 0.6442(3) 0.3372(5) 0.11502(12) 0.0469(11) Uani 1 1 d . . . . .
H9 H 0.7028 0.3467 0.1096 0.056 Uiso 1 1 calc R . . . .
C10 C 0.5804(3) 0.3915(5) 0.09560(11) 0.0421(10) Uani 1 1 d . . . . .
H10 H 0.5952 0.4368 0.0769 0.051 Uiso 1 1 calc R . . . .
C11 C 0.4907(3) 0.3809(4) 0.10311(9) 0.0316(9) Uani 1 1 d . . . . .
C12 C 0.1638(2) 0.6934(5) 0.02951(9) 0.0379(10) Uani 1 1 d . . . . .
C13 C 0.1875(2) 0.8506(5) 0.03523(9) 0.0389(10) Uani 1 1 d . . . . .
H13 H 0.1487 0.9305 0.0324 0.047 Uiso 1 1 calc R . . . .
C14 C 0.2972(3) 1.0068(5) 0.05562(11) 0.0429(11) Uani 1 1 d . . . . .
H14A H 0.2624 1.0339 0.0733 0.052 Uiso 1 1 calc R . . . .
H14B H 0.2852 1.0781 0.0388 0.052 Uiso 1 1 calc R . . . .
C15 C 0.3930(3) 1.0082(5) 0.06514(10) 0.0415(10) Uani 1 1 d . . . . .
H15A H 0.4269 0.9957 0.0465 0.050 Uiso 1 1 calc R . . . .
H15B H 0.4079 1.1048 0.0741 0.050 Uiso 1 1 calc R . . . .
C16 C 0.5115(2) 0.9136(4) 0.09648(9) 0.0326(9) Uani 1 1 d . . . . .
H16B H 0.5208 1.0132 0.1049 0.039 Uiso 1 1 calc R . . . .
H16A H 0.5462 0.9035 0.0780 0.039 Uiso 1 1 calc R . . . .
C17 C 0.5415(2) 0.8020(4) 0.12040(9) 0.0324(9) Uani 1 1 d . . . . .
H17A H 0.5355 0.7027 0.1116 0.039 Uiso 1 1 calc R . . . .
H17B H 0.6034 0.8185 0.1262 0.039 Uiso 1 1 calc R . . . .
C18 C 0.3992(2) 0.7868(5) 0.13851(9) 0.0355(9) Uani 1 1 d . . . . .
H18A H 0.3632 0.7910 0.1568 0.043 Uiso 1 1 calc R . . . .
H18B H 0.3931 0.6882 0.1293 0.043 Uiso 1 1 calc R . . . .
C19 C 0.3681(3) 0.9000(5) 0.11530(9) 0.0367(9) Uani 1 1 d . . . . .
H19A H 0.3062 0.8825 0.1095 0.044 Uiso 1 1 calc R . . . .
H19B H 0.3733 0.9985 0.1246 0.044 Uiso 1 1 calc R . . . .
C20 C 0.5197(2) 0.7091(4) 0.17157(8) 0.0291(8) Uani 1 1 d . . . . .
H20 H 0.5109 0.6082 0.1632 0.035 Uiso 0.654(3) 1 calc R . P A 1
H20A H 0.5196 0.6090 0.1623 0.035 Uiso 0.346(3) 1 calc R . P A 2
C21A C 0.6153(10) 0.7509(15) 0.1818(4) 0.025(5) Uiso 0.346(3) 1 d D . P A 2
C21B C 0.4651(6) 0.7249(9) 0.2011(2) 0.026(3) Uiso 0.654(3) 1 d D . P A 1
C22A C 0.6556(9) 0.8866(17) 0.1846(4) 0.042(6) Uiso 0.346(3) 1 d D . P A 2
H22A H 0.6342 0.9759 0.1762 0.050 Uiso 0.346(3) 1 calc R . P A 2
C22B C 0.4526(8) 0.5892(11) 0.2150(2) 0.034(3) Uiso 0.654(3) 1 d D . P A 1
H22B H 0.4708 0.5016 0.2056 0.041 Uiso 0.654(3) 1 calc R . P A 1
C23A C 0.7341(8) 0.8684(13) 0.2022(3) 0.019(3) Uiso 0.346(3) 1 d D . P A 2
H23A H 0.7605 0.9556 0.2099 0.022 Uiso 0.346(3) 1 calc R . P A 2
C23B C 0.4126(5) 0.5857(9) 0.24327(17) 0.034(2) Uiso 0.654(3) 1 d D . P A 1
H23B H 0.4055 0.4964 0.2540 0.041 Uiso 0.654(3) 1 calc R . P A 1
C24A C 0.7777(6) 0.7393(11) 0.2098(2) 0.010(2) Uiso 0.346(3) 1 d D . P A 2
H24A H 0.8337 0.7442 0.2197 0.013 Uiso 0.346(3) 1 calc R . P A 2
C24B C 0.3838(5) 0.7163(8) 0.25507(17) 0.034(2) Uiso 0.654(3) 1 d D . P A 1
H24B H 0.3541 0.7158 0.2738 0.041 Uiso 0.654(3) 1 calc R . P A 1
C25A C 0.7416(7) 0.6047(13) 0.2032(3) 0.016(3) Uiso 0.346(3) 1 d D . P A 2
H25A H 0.7683 0.5133 0.2077 0.019 Uiso 0.346(3) 1 calc R . P A 2
C25B C 0.3971(7) 0.8482(10) 0.2403(2) 0.038(3) Uiso 0.654(3) 1 d D . P A 1
H25B H 0.3755 0.9348 0.2492 0.046 Uiso 0.654(3) 1 calc R . P A 1
C26A C 0.6601(11) 0.623(2) 0.1889(6) 0.048(8) Uiso 0.346(3) 1 d D . P A 2
H26A H 0.6309 0.5354 0.1831 0.057 Uiso 0.346(3) 1 calc R . P A 2
C26B C 0.4408(7) 0.8601(10) 0.2127(2) 0.032(3) Uiso 0.654(3) 1 d D . P A 1
H26B H 0.4526 0.9506 0.2031 0.039 Uiso 0.654(3) 1 calc R . P A 1
C27A C 0.4724(11) 0.7055(15) 0.1987(4) 0.024(5) Uiso 0.346(3) 1 d D . P A 2
C27B C 0.6137(5) 0.7243(8) 0.1825(2) 0.020(2) Uiso 0.654(3) 1 d D . P A 1
C28A C 0.4416(13) 0.8349(19) 0.2112(4) 0.035(6) Uiso 0.346(3) 1 d D . P A 2
H28A H 0.4508 0.9162 0.1981 0.042 Uiso 0.346(3) 1 calc R . P A 2
C28B C 0.6646(5) 0.6054(10) 0.1912(2) 0.024(3) Uiso 0.654(3) 1 d D . P A 1
H28B H 0.6451 0.5079 0.1879 0.029 Uiso 0.654(3) 1 calc R . P A 1
C29A C 0.4004(12) 0.8764(18) 0.2380(3) 0.037(5) Uiso 0.346(3) 1 d D . P A 2
H29A H 0.3886 0.9747 0.2434 0.045 Uiso 0.346(3) 1 calc R . P A 2
C29B C 0.7468(5) 0.6365(9) 0.2050(2) 0.036(3) Uiso 0.654(3) 1 d D . P A 1
H29B H 0.7815 0.5569 0.2123 0.044 Uiso 0.654(3) 1 calc R . P A 1
C30A C 0.3792(8) 0.7571(14) 0.2556(3) 0.027(3) Uiso 0.346(3) 1 d D . P A 2
C30B C 0.7802(5) 0.7771(8) 0.20874(18) 0.032(2) Uiso 0.654(3) 1 d D . P A 1
C31A C 0.4038(9) 0.6200(15) 0.2456(3) 0.028(4) Uiso 0.346(3) 1 d D . P A 2
H31A H 0.3898 0.5373 0.2576 0.034 Uiso 0.346(3) 1 calc R . P A 2
C31B C 0.7316(5) 0.8956(9) 0.1990(2) 0.032(2) Uiso 0.654(3) 1 d D . P A 1
H31B H 0.7536 0.9925 0.1999 0.038 Uiso 0.654(3) 1 calc R . P A 1
C32A C 0.4478(13) 0.5981(19) 0.2190(4) 0.030(6) Uiso 0.346(3) 1 d D . P A 2
H32A H 0.4625 0.5003 0.2141 0.036 Uiso 0.346(3) 1 calc R . P A 2
C32B C 0.6479(4) 0.8642(8) 0.18753(18) 0.022(2) Uiso 0.654(3) 1 d D . P A 1
H32B H 0.6110 0.9447 0.1827 0.026 Uiso 0.654(3) 1 calc R . P A 1
Cl1A Cl 0.32214(18) 0.7393(3) 0.28485(6) 0.0343(9) Uani 0.346(3) 1 d . . P A 2
Cl1B Cl 0.88408(9) 0.77306(16) 0.22566(3) 0.0320(5) Uani 0.654(3) 1 d . . P A 1
N1 N 0.3904(2) 0.6353(4) 0.04672(7) 0.0335(8) Uani 1 1 d . . . . .
H1A H 0.4065 0.7003 0.0617 0.040 Uiso 1 1 calc GR . . . .
H1B H 0.3322 0.6197 0.0469 0.040 Uiso 1 1 calc GR . . . .
H1C H 0.4039 0.6717 0.0281 0.040 Uiso 1 1 calc GR . . . .
N2 N 0.4192(2) 0.8935(3) 0.08774(7) 0.0321(8) Uani 1 1 d . . . . .
N3 N 0.4901(2) 0.8131(4) 0.14797(7) 0.0302(7) Uani 1 1 d . . . . .
O1 O 0.21503(18) 0.5947(4) 0.03768(7) 0.0460(8) Uani 1 1 d . . . . .
O2 O 0.08953(17) 0.6723(4) 0.01675(7) 0.0499(9) Uani 1 1 d . . . . .
O3 O 0.27525(17) 0.8632(3) 0.04536(6) 0.0370(7) Uani 1 1 d . . . . .
O5 O 0.0303(2) 0.1413(4) 0.00741(8) 0.0566(9) Uani 1 1 d . . . . .
H5A H -0.0075 0.2059 0.0009 0.085 Uiso 1 1 d G . . . .
H5B H 0.0756 0.1855 0.0156 0.085 Uiso 1 1 d G . . . .
O6 O 0.1810(2) 0.3032(4) 0.01916(11) 0.0766(13) 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
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C1 C2 1.501(6) . ?
C1 N1 1.485(5) . ?
C2 C3 1.377(6) . ?
C2 C11 1.422(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.355(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(6) . ?
C6 C7 1.436(6) . ?
C6 C11 1.425(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.362(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.441(6) . ?
C12 C13 1.504(7) . ?
C12 O1 1.243(5) . ?
C12 O2 1.267(5) . ?
C13 H13 0.9500 . ?
C13 O3 1.412(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.519(6) . ?
C14 O3 1.425(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 N2 1.482(5) . ?
C16 H16B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 C17 1.515(5) . ?
C16 N2 1.471(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 N3 1.471(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.510(6) . ?
C18 N3 1.465(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 N2 1.466(5) . ?
C20 H20 1.0000 . ?
C20 H20A 1.0000 . ?
C20 C21A 1.570(16) . ?
C20 C21B 1.576(10) . ?
C20 C27A 1.415(16) . ?
C20 C27B 1.513(8) . ?
C20 N3 1.459(5) . ?
C21A C22A 1.394(10) . ?
C21A C26A 1.387(9) . ?
C21B C22B 1.400(7) . ?
C21B C26B 1.395(8) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.414(9) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.399(8) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.393(9) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.383(8) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.378(9) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.388(8) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.388(9) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.404(7) . ?
C26A H26A 0.9500 . ?
C26B H26B 0.9500 . ?
C27A C28A 1.397(9) . ?
C27A C32A 1.386(9) . ?
C27B C28B 1.385(8) . ?
C27B C32B 1.400(7) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.407(9) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.410(7) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.382(9) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.394(8) . ?
C30A C31A 1.387(9) . ?
C30A Cl1A 1.587(13) . ?
C30B C31B 1.376(8) . ?
C30B Cl1B 1.736(7) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.386(9) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.394(7) . ?
C32A H32A 0.9500 . ?
C32B H32B 0.9500 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
O5 H5A 0.8701 . ?
O5 H5B 0.8699 . ?

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
H1D C1 H1E 107.8 . . ?
C2 C1 H1D 109.0 . . ?
C2 C1 H1E 109.0 . . ?
N1 C1 H1D 109.0 . . ?
N1 C1 H1E 109.0 . . ?
N1 C1 C2 113.0(3) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 C11 119.4(4) . . ?
C11 C2 C1 121.4(4) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(4) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 C11 119.5(4) . . ?
C11 C6 C7 119.2(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.3(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(4) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.7(4) . . ?
C11 C10 H10 119.6 . . ?
C2 C11 C6 118.9(4) . . ?
C2 C11 C10 123.4(4) . . ?
C6 C11 C10 117.7(4) . . ?
O1 C12 C13 120.1(3) . . ?
O1 C12 O2 124.6(4) . . ?
O2 C12 C13 115.3(4) . . ?
C12 C13 H13 124.7 . . ?
O3 C13 C12 110.7(3) . . ?
O3 C13 H13 124.7 . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
O3 C14 H14A 110.1 . . ?
O3 C14 H14B 110.1 . . ?
O3 C14 C15 108.0(3) . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N2 C15 C14 114.1(3) . . ?
N2 C15 H15A 108.7 . . ?
N2 C15 H15B 108.7 . . ?
H16B C16 H16A 108.1 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 C17 110.8(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N3 C17 C16 110.7(3) . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
N3 C18 H18A 109.6 . . ?
N3 C18 H18B 109.6 . . ?
N3 C18 C19 110.3(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N2 C19 C18 110.5(3) . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
C21A C20 H20A 108.8 . . ?
C21B C20 H20 108.2 . . ?
C27A C20 H20A 108.8 . . ?
C27A C20 C21A 106.5(10) . . ?
C27A C20 N3 116.3(7) . . ?
C27B C20 H20 108.2 . . ?
C27B C20 C21B 106.1(5) . . ?
N3 C20 H20 108.2 . . ?
N3 C20 H20A 108.8 . . ?
N3 C20 C21A 107.5(6) . . ?
N3 C20 C21B 110.5(4) . . ?
N3 C20 C27B 115.3(4) . . ?
C22A C21A C20 130.8(11) . . ?
C26A C21A C20 108.2(11) . . ?
C26A C21A C22A 121.0(16) . . ?
C22B C21B C20 111.1(7) . . ?
C26B C21B C20 122.7(7) . . ?
C26B C21B C22B 126.0(9) . . ?
C21A C22A H22A 125.9 . . ?
C21A C22A C23A 108.2(14) . . ?
C23A C22A H22A 125.9 . . ?
C21B C22B H22B 120.9 . . ?
C23B C22B C21B 118.3(9) . . ?
C23B C22B H22B 120.9 . . ?
C22A C23A H23A 115.8 . . ?
C24A C23A C22A 128.4(12) . . ?
C24A C23A H23A 115.8 . . ?
C22B C23B H23B 121.0 . . ?
C24B C23B C22B 117.9(8) . . ?
C24B C23B H23B 121.0 . . ?
C23A C24A H24A 119.2 . . ?
C25A C24A C23A 121.5(10) . . ?
C25A C24A H24A 119.2 . . ?
C23B C24B H24B 119.2 . . ?
C23B C24B C25B 121.5(7) . . ?
C25B C24B H24B 119.2 . . ?
C24A C25A H25A 125.2 . . ?
C24A C25A C26A 109.6(13) . . ?
C26A C25A H25A 125.2 . . ?
C24B C25B H25B 118.3 . . ?
C24B C25B C26B 123.4(9) . . ?
C26B C25B H25B 118.3 . . ?
C21A C26A C25A 129.5(18) . . ?
C21A C26A H26A 115.3 . . ?
C25A C26A H26A 115.3 . . ?
C21B C26B C25B 112.7(9) . . ?
C21B C26B H26B 123.6 . . ?
C25B C26B H26B 123.6 . . ?
C28A C27A C20 120.2(12) . . ?
C32A C27A C20 135.5(13) . . ?
C32A C27A C28A 104.3(16) . . ?
C28B C27B C20 122.5(6) . . ?
C28B C27B C32B 118.1(7) . . ?
C32B C27B C20 118.9(6) . . ?
C27A C28A H28A 111.7 . . ?
C27A C28A C29A 136.6(18) . . ?
C29A C28A H28A 111.7 . . ?
C27B C28B H28B 121.7 . . ?
C27B C28B C29B 116.5(8) . . ?
C29B C28B H28B 121.7 . . ?
C28A C29A H29A 124.0 . . ?
C30A C29A C28A 111.9(15) . . ?
C30A C29A H29A 124.0 . . ?
C28B C29B H29B 118.1 . . ?
C30B C29B C28B 123.9(8) . . ?
C30B C29B H29B 118.1 . . ?
C29A C30A C31A 117.9(13) . . ?
C29A C30A Cl1A 132.7(11) . . ?
C31A C30A Cl1A 109.1(10) . . ?
C29B C30B Cl1B 111.1(6) . . ?
C31B C30B C29B 119.9(7) . . ?
C31B C30B Cl1B 129.0(6) . . ?
C30A C31A H31A 118.5 . . ?
C32A C31A C30A 123.0(13) . . ?
C32A C31A H31A 118.5 . . ?
C30B C31B H31B 122.2 . . ?
C30B C31B C32B 115.6(7) . . ?
C32B C31B H31B 122.2 . . ?
C27A C32A C31A 126.1(16) . . ?
C27A C32A H32A 116.9 . . ?
C31A C32A H32A 116.9 . . ?
C27B C32B H32B 117.2 . . ?
C31B C32B C27B 125.6(7) . . ?
C31B C32B H32B 117.2 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C16 N2 C15 108.3(3) . . ?
C19 N2 C15 111.8(3) . . ?
C19 N2 C16 109.6(3) . . ?
C18 N3 C17 107.8(3) . . ?
C20 N3 C17 111.4(3) . . ?
C20 N3 C18 110.9(3) . . ?
C13 O3 C14 112.7(3) . . ?
H5A O5 H5B 109.5 . . ?

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 H1B O1 0.91 1.85 2.745(4) 166.8 .
N1 H1C O2 0.91 1.96 2.811(4) 156.0 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
C1 C2 C3 C4 179.3(4) . . . . ?
C1 C2 C11 C6 -177.5(4) . . . . ?
C1 C2 C11 C10 1.4(6) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C3 C2 C11 C6 0.5(6) . . . . ?
C3 C2 C11 C10 179.3(4) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C5 C6 C7 -177.9(4) . . . . ?
C4 C5 C6 C11 1.1(6) . . . . ?
C5 C6 C7 C8 178.7(4) . . . . ?
C5 C6 C11 C2 -1.7(6) . . . . ?
C5 C6 C11 C10 179.4(4) . . . . ?
C6 C7 C8 C9 2.5(7) . . . . ?
C7 C6 C11 C2 177.4(4) . . . . ?
C7 C6 C11 C10 -1.6(5) . . . . ?
C7 C8 C9 C10 -2.7(7) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C9 C10 C11 C2 -177.5(4) . . . . ?
C9 C10 C11 C6 1.4(6) . . . . ?
C11 C2 C3 C4 1.3(6) . . . . ?
C11 C6 C7 C8 -0.3(6) . . . . ?
C12 C13 O3 C14 -170.9(3) . . . . ?
C14 C15 N2 C16 -176.2(4) . . . . ?
C14 C15 N2 C19 -55.3(5) . . . . ?
C15 C14 O3 C13 -178.6(3) . . . . ?
C16 C17 N3 C18 59.7(4) . . . . ?
C16 C17 N3 C20 -178.5(3) . . . . ?
C17 C16 N2 C15 178.2(3) . . . . ?
C17 C16 N2 C19 55.9(4) . . . . ?
C18 C19 N2 C15 -177.1(3) . . . . ?
C18 C19 N2 C16 -57.0(4) . . . . ?
C19 C18 N3 C17 -60.8(4) . . . . ?
C19 C18 N3 C20 177.1(3) . . . . ?
C20 C21A C22A C23A 164.6(15) . . . . ?
C20 C21A C26A C25A -169(2) . . . . ?
C20 C21B C22B C23B 173.9(8) . . . . ?
C20 C21B C26B C25B -176.4(8) . . . . ?
C20 C27A C28A C29A -173(2) . . . . ?
C20 C27A C32A C31A 176.7(17) . . . . ?
C20 C27B C28B C29B -171.2(8) . . . . ?
C20 C27B C32B C31B 176.7(8) . . . . ?
C21A C20 C27A C28A 81.2(17) . . . . ?
C21A C20 C27A C32A -96(2) . . . . ?
C21A C20 N3 C17 63.4(7) . . . . ?
C21A C20 N3 C18 -176.5(7) . . . . ?
C21A C22A C23A C24A 15(2) . . . . ?
C21B C20 C27B C28B 91.5(9) . . . . ?
C21B C20 C27B C32B -80.9(8) . . . . ?
C21B C20 N3 C17 178.8(4) . . . . ?
C21B C20 N3 C18 -61.1(5) . . . . ?
C21B C22B C23B C24B 3.2(15) . . . . ?
C22A C21A C26A C25A 10(4) . . . . ?
C22A C23A C24A C25A -8(2) . . . . ?
C22B C21B C26B C25B -2.7(16) . . . . ?
C22B C23B C24B C25B -2.8(13) . . . . ?
C23A C24A C25A C26A 0(2) . . . . ?
C23B C24B C25B C26B -0.6(14) . . . . ?
C24A C25A C26A C21A -1(3) . . . . ?
C24B C25B C26B C21B 3.2(15) . . . . ?
C26A C21A C22A C23A -15(3) . . . . ?
C26B C21B C22B C23B -0.4(17) . . . . ?
C27A C20 C21A C22A -91(2) . . . . ?
C27A C20 C21A C26A 88.7(17) . . . . ?
C27A C20 N3 C17 -177.3(8) . . . . ?
C27A C20 N3 C18 -57.3(8) . . . . ?
C27A C28A C29A C30A -6(3) . . . . ?
C27B C20 C21B C22B -89.8(9) . . . . ?
C27B C20 C21B C26B 84.7(10) . . . . ?
C27B C20 N3 C17 58.6(5) . . . . ?
C27B C20 N3 C18 178.7(4) . . . . ?
C27B C28B C29B C30B -3.7(15) . . . . ?
C28A C27A C32A C31A -1(3) . . . . ?
C28A C29A C30A C31A 3(2) . . . . ?
C28A C29A C30A Cl1A -170.3(14) . . . . ?
C28B C27B C32B C31B 4.0(14) . . . . ?
C28B C29B C30B C31B 0.9(14) . . . . ?
C28B C29B C30B Cl1B -178.2(8) . . . . ?
C29A C30A C31A C32A 0(2) . . . . ?
C29B C30B C31B C32B 4.0(12) . . . . ?
C30A C31A C32A C27A -1(3) . . . . ?
C30B C31B C32B C27B -6.7(13) . . . . ?
C32A C27A C28A C29A 5(3) . . . . ?
C32B C27B C28B C29B 1.3(13) . . . . ?
Cl1A C30A C31A C32A 174.3(15) . . . . ?
Cl1B C30B C31B C32B -177.0(7) . . . . ?
N1 C1 C2 C3 50.8(6) . . . . ?
N1 C1 C2 C11 -131.2(4) . . . . ?
N2 C16 C17 N3 -58.3(4) . . . . ?
N3 C18 C19 N2 60.6(4) . . . . ?
N3 C20 C21A C22A 35(2) . . . . ?
N3 C20 C21A C26A -145.9(15) . . . . ?
N3 C20 C21B C22B 144.6(8) . . . . ?
N3 C20 C21B C26B -40.9(10) . . . . ?
N3 C20 C27A C28A -38.6(19) . . . . ?
N3 C20 C27A C32A 144(2) . . . . ?
N3 C20 C27B C28B -145.9(8) . . . . ?
N3 C20 C27B C32B 41.7(9) . . . . ?
O1 C12 C13 O3 9.7(5) . . . . ?
O2 C12 C13 O3 -171.6(3) . . . . ?
O3 C14 C15 N2 -53.3(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_jm0206ln_0m
_database_code_depnum_ccdc_archive 'CCDC 1053908'
_audit_update_record             
;
2015-03-13 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_audit_creation_date             2014-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H24 Cl N2 O3), 2(C4 H12 N O3), 5(H2 O)'
_chemical_formula_sum            'C50 H82 Cl2 N6 O17'
_chemical_formula_weight         1110.11
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.900(11)
_cell_length_b                   11.786(12)
_cell_length_c                   24.64(3)
_cell_angle_alpha                102.078(12)
_cell_angle_beta                 90.025(13)
_cell_angle_gamma                113.655(12)
_cell_volume                     2823(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7447
_exptl_transmission_factor_min   0.6785
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_unetI/netI     0.1753
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36556
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        26.498
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         1.698
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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                5158
_reflns_number_total             11364
_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-2014/7
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0141(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         11364
_refine_ls_number_restraints     946
_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      0.890
_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)+(0.0831P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1891
_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,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 C1A-C6A
 1.39 with sigma of 0.01
 C6A-C5A
 1.39 with sigma of 0.01
 C5A-C4A
 1.39 with sigma of 0.01
 C4A-C3A
 1.39 with sigma of 0.01
 C1A-C2A
 1.39 with sigma of 0.01
 C3A-C2A
 1.39 with sigma of 0.01
 C10B-C9B
 1.39 with sigma of 0.01
 C9B-C8B
 1.39 with sigma of 0.01
 C8B-C13B
 1.39 with sigma of 0.01
 C13B-C12B
 1.39 with sigma of 0.01
 C10B-C11B
 1.39 with sigma of 0.01
 C12B-C11B
 1.39 with sigma of 0.01
 C8A-C9A
 1.39 with sigma of 0.01
 C9A-C10A
 1.39 with sigma of 0.01
 C10A-C11A
 1.39 with sigma of 0.01
 C11A-C12A
 1.39 with sigma of 0.01
 C8A-C13A
 1.39 with sigma of 0.01
 C12A-C13A
 1.39 with sigma of 0.01
 C25A-C24A
 1.39 with sigma of 0.01
 C24A-C23A
 1.39 with sigma of 0.01
 C23A-C22A
 1.39 with sigma of 0.01
 C22A-C27A
 1.39 with sigma of 0.01
 C25A-C26A
 1.39 with sigma of 0.01
 C27A-C26A
 1.39 with sigma of 0.01
 C29A-C30A
 1.39 with sigma of 0.01
 C30A-C31A
 1.39 with sigma of 0.01
 C31A-C32A
 1.39 with sigma of 0.01
 C32A-C33A
 1.39 with sigma of 0.01
 C29A-C34A
 1.39 with sigma of 0.01
 C33A-C34A
 1.39 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C6B) = Uanis(C10A)
Uanis(C5B) = Uanis(C9A)
Uanis(C13A) = Uanis(C3B)
Uanis(C1A) = Uanis(C11B)
Uanis(C9B) = Uanis(C5A)
5. Others
 Sof(Cl1B)=Sof(C4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C1B)=Sof(C2B)=
 Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(H7B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=
 Sof(C8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=1-FVAR(1)
 Sof(Cl1A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(H7A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=
 Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=FVAR(1)
6.a Free rotating group:
 O13(O16,H16D,O15,H15C,H15D,O17,H17C,H17D,O14,H14D,H13C,H13D)
6.b Ternary CH refined with riding coordinates:
 C7(H7B), C28(H28)
6.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C20(H20A,H20B), C35(H35A,H35B), C36(H36A,H36B),
 C37(H37A,H37B), C38(H38A,H38B), C43(H43A,H43B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B), C39(H39A,H39B), C40(H40A,
 H40B), C41(H41A,H41B)
6.d Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C5B(H5B), C6B(H6B), C2B(H2B), C3B(H3B), C5A(H5A),
 C6A(H6A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C12B(H12B), C13B(H13B),
  C9B(H9B), C10B(H10B), C11B(H11B), C13A(H13A), C23A(H23A), C24A(H24A),
 C25A(H25A), C26A(H26A), C27A(H27A), C30A(H30A), C31A(H31A), C33A(H33A),
 C34A(H34A)
6.e Fitted hexagon refined as free rotating group:
 C4B(C5B,C6B,C1B,C2B,C3B), C12B(C13B,C8B,C9B,C10B,C11B)
6.f Idealised Me refined as rotating group:
 N5(H5C,H5D,H5E), N6(H6C,H6D,H6E)
6.g Idealised tetrahedral OH refined as rotating group:
 O7(H7), O8(H8), O9(H9), O11(H11), O12(H12)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl1A Cl 0.67127(14) 0.22349(14) 0.50425(6) 0.0398(5) Uani 0.759(3) 1 d . U P A
1
Cl1B Cl -0.0656(6) 0.4822(5) 0.6167(2) 0.0537(18) Uani 0.241(3) 1 d . U P A 2
Cl2A Cl 0.33319(14) -0.17074(11) 0.34724(6) 0.0577(4) Uani 1 1 d . U . . .
O1 O -0.3114(2) -0.1514(2) 0.21184(11) 0.0261(7) Uani 1 1 d . U . . .
O2 O -0.2520(3) -0.0145(2) 0.13691(12) 0.0331(7) Uani 1 1 d . U . . .
O3 O -0.4676(3) -0.0610(2) 0.11253(12) 0.0290(7) Uani 1 1 d . U . . .
N1 N 0.0508(3) 0.1102(3) 0.40397(15) 0.0367(9) Uani 1 1 d . U . . .
N2 N -0.1205(3) -0.0724(3) 0.30834(14) 0.0331(9) Uani 1 1 d . U . . .
N3 N 0.7217(3) 0.3663(3) 0.26576(16) 0.0358(9) Uani 1 1 d . U . . .
N4 N 0.9756(3) 0.4570(3) 0.21857(14) 0.0252(8) Uani 1 1 d . U . . .
C1A C 0.5206(6) 0.2291(6) 0.4856(3) 0.0264(15) Uani 0.759(3) 1 d D U P A 1
C2A C 0.4022(7) 0.1315(8) 0.4937(4) 0.032(2) Uani 0.759(3) 1 d D U P A 1
H2A H 0.4034 0.0658 0.5101 0.039 Uiso 0.759(3) 1 calc R . P A 1
C3A C 0.2810(7) 0.1343(11) 0.4765(5) 0.035(2) Uani 0.759(3) 1 d D U P A 1
H3A H 0.1987 0.0705 0.4828 0.042 Uiso 0.759(3) 1 calc R . P A 1
C4A C 0.2766(8) 0.2267(11) 0.4505(5) 0.031(2) Uani 0.759(3) 1 d D U P A 1
C4B C 0.086(5) 0.281(4) 0.4844(15) 0.035(6) Uani 0.241(3) 1 d . U P A 2
C5B C 0.020(5) 0.224(3) 0.5261(17) 0.041(2) Uani 0.241(3) 1 d G U P A 2
H5B H -0.0053 0.1355 0.5232 0.049 Uiso 0.241(3) 1 calc R . P A 2
C6B C -0.010(4) 0.296(3) 0.5721(14) 0.046(2) Uani 0.241(3) 1 d G U P A 2
H6B H -0.0558 0.2569 0.6006 0.055 Uiso 0.241(3) 1 calc R . P A 2
C1B C 0.026(5) 0.425(3) 0.5764(15) 0.051(7) Uani 0.241(3) 1 d G U P A 2
C2B C 0.093(5) 0.482(3) 0.5347(15) 0.040(6) Uani 0.241(3) 1 d G U P A 2
H2B H 0.1177 0.5703 0.5376 0.048 Uiso 0.241(3) 1 calc R . P A 2
C3B C 0.123(4) 0.410(4) 0.4887(13) 0.039(2) Uani 0.241(3) 1 d G U P A 2
H3B H 0.1681 0.4489 0.4602 0.047 Uiso 0.241(3) 1 calc R . P A 2
C5A C 0.3983(7) 0.3218(9) 0.4428(4) 0.0358(15) Uani 0.759(3) 1 d D U P A 1
H5A H 0.3983 0.3869 0.4257 0.043 Uiso 0.759(3) 1 calc R . P A 1
C6A C 0.5188(7) 0.3216(8) 0.4601(4) 0.0317(18) Uani 0.759(3) 1 d D U P A 1
H6A H 0.6013 0.3861 0.4544 0.038 Uiso 0.759(3) 1 calc R . P A 1
C7 C 0.1516(5) 0.2341(4) 0.4339(2) 0.0389(11) Uani 1 1 d . U . . .
H7B H 0.1782 0.2957 0.4091 0.047 Uiso 0.241(3) 1 calc R . P A 2
H7A H 0.177(5) 0.289(5) 0.409(2) 0.047 Uiso 0.759(3) 1 d R . P A 1
C8A C 0.1001(17) 0.2933(11) 0.4849(5) 0.033(2) Uani 0.759(3) 1 d D U P A 1
C9A C 0.0135(17) 0.2130(10) 0.5151(5) 0.041(2) Uani 0.759(3) 1 d D U P A 1
H9A H -0.0131 0.1237 0.5036 0.049 Uiso 0.759(3) 1 calc R . P A 1
C10A C -0.0346(12) 0.2636(8) 0.5624(4) 0.046(2) Uani 0.759(3) 1 d D U P A 1
H10A H -0.0932 0.2090 0.5836 0.055 Uiso 0.759(3) 1 calc R . P A 1
C11A C 0.0039(14) 0.3943(9) 0.5784(5) 0.056(3) Uani 0.759(3) 1 d D U P A 1
H11A H -0.0310 0.4290 0.6098 0.068 Uiso 0.759(3) 1 calc R . P A 1
C12A C 0.0918(16) 0.4734(10) 0.5491(5) 0.054(4) Uani 0.759(3) 1 d D U P A 1
H12A H 0.1205 0.5629 0.5610 0.065 Uiso 0.759(3) 1 calc R . P A 1
C12B C 0.378(2) 0.110(2) 0.5084(12) 0.035(5) Uani 0.241(3) 1 d D U P A 2
H12B H 0.3632 0.0435 0.5268 0.041 Uiso 0.241(3) 1 calc R . P A 2
C13B C 0.2684(16) 0.127(3) 0.4884(16) 0.033(5) Uani 0.241(3) 1 d DG U P A 2
H13B H 0.1794 0.0723 0.4932 0.040 Uiso 0.241(3) 1 calc R . P A 2
C8B C 0.289(2) 0.225(4) 0.4614(17) 0.032(5) Uani 0.241(3) 1 d DG U P A 2
C9B C 0.419(3) 0.306(3) 0.4544(14) 0.0358(15) Uani 0.241(3) 1 d DG U P A 2
H9B H 0.4337 0.3727 0.4359 0.043 Uiso 0.241(3) 1 calc R . P A 2
C10B C 0.5286(18) 0.2888(19) 0.4744(9) 0.032(5) Uani 0.241(3) 1 d DG U P A 2
H10B H 0.6175 0.3440 0.4696 0.039 Uiso 0.241(3) 1 calc R . P A 2
C11B C 0.5076(18) 0.1910(19) 0.5014(8) 0.0264(15) Uani 0.241(3) 1 d DG U P A 2
H11B H 0.5822 0.1794 0.5150 0.032 Uiso 0.241(3) 1 calc R . P A 2
C13A C 0.1388(12) 0.4236(10) 0.5022(3) 0.039(2) Uani 0.759(3) 1 d D U P A 1
H13A H 0.1982 0.4789 0.4817 0.047 Uiso 0.759(3) 1 calc R . P A 1
C14 C -0.0672(4) 0.1212(4) 0.3822(2) 0.0418(12) Uani 1 1 d . U . . .
H14A H -0.0416 0.1741 0.3543 0.050 Uiso 1 1 calc R . . . .
H14B H -0.1042 0.1629 0.4128 0.050 Uiso 1 1 calc R . . . .
C15 C -0.1728(4) -0.0104(4) 0.35527(19) 0.0391(11) Uani 1 1 d . U . . .
H15A H -0.1983 -0.0631 0.3833 0.047 Uiso 1 1 calc R . . . .
H15B H -0.2543 -0.0033 0.3416 0.047 Uiso 1 1 calc R . . . .
C16 C 0.0037(4) -0.0757(4) 0.32832(19) 0.0380(11) Uani 1 1 d . U . . .
H16A H 0.0414 -0.1134 0.2966 0.046 Uiso 1 1 calc R . . . .
H16B H -0.0164 -0.1305 0.3555 0.046 Uiso 1 1 calc R . . . .
C17 C 0.1062(4) 0.0553(4) 0.35565(19) 0.0424(12) Uani 1 1 d . U . . .
H17A H 0.1898 0.0503 0.3682 0.051 Uiso 1 1 calc R . . . .
H17B H 0.1282 0.1104 0.3286 0.051 Uiso 1 1 calc R . . . .
C18 C -0.2202(4) -0.2042(4) 0.28456(18) 0.0350(11) Uani 1 1 d . U . . .
H18A H -0.2439 -0.2505 0.3149 0.042 Uiso 1 1 calc R . . . .
H18B H -0.1774 -0.2475 0.2572 0.042 Uiso 1 1 calc R . . . .
C19 C -0.3467(4) -0.2141(4) 0.25656(17) 0.0297(10) Uani 1 1 d . U . . .
H19A H -0.4082 -0.3046 0.2422 0.036 Uiso 1 1 calc R . . . .
H19B H -0.3929 -0.1736 0.2834 0.036 Uiso 1 1 calc R . . . .
C20 C -0.4221(4) -0.1488(4) 0.18316(18) 0.0282(10) Uani 1 1 d . U . . .
H20A H -0.4724 -0.1138 0.2102 0.034 Uiso 1 1 calc R . . . .
H20B H -0.4836 -0.2365 0.1640 0.034 Uiso 1 1 calc R . . . .
C21 C -0.3752(4) -0.0678(3) 0.14072(17) 0.0246(10) Uani 1 1 d . U . . .
C22A C 0.5368(4) 0.4132(4) 0.30610(19) 0.0365(11) Uani 1 1 d D U . . .
C23A C 0.4140(5) 0.4165(5) 0.2940(2) 0.0528(13) Uani 1 1 d D U . . .
H23A H 0.3564 0.3601 0.2620 0.063 Uiso 1 1 calc R . . . .
C24A C 0.3761(5) 0.5030(5) 0.3291(2) 0.0597(15) Uani 1 1 d D U . . .
H24A H 0.2903 0.5025 0.3218 0.072 Uiso 1 1 calc R . . . .
C25A C 0.4593(5) 0.5885(5) 0.3739(2) 0.0575(14) Uani 1 1 d D U . . .
H25A H 0.4339 0.6504 0.3960 0.069 Uiso 1 1 calc R . . . .
C26A C 0.5796(5) 0.5851(4) 0.38683(19) 0.0407(12) Uani 1 1 d D U . . .
H26A H 0.6363 0.6427 0.4188 0.049 Uiso 1 1 calc R . . . .
C27A C 0.6191(5) 0.4970(4) 0.35317(18) 0.0380(11) Uani 1 1 d D U . . .
H27A H 0.7023 0.4944 0.3624 0.046 Uiso 1 1 calc R . . . .
C28 C 0.5762(4) 0.3148(4) 0.26755(19) 0.0380(11) Uani 1 1 d . U . . .
H28 H 0.5332 0.2970 0.2291 0.046 Uiso 1 1 calc R . . . .
C29A C 0.5234(4) 0.1913(4) 0.28774(18) 0.0343(11) Uani 1 1 d D U . . .
C30A C 0.5826(4) 0.1771(4) 0.33484(18) 0.0358(11) Uani 1 1 d D U . . .
H30A H 0.6631 0.2441 0.3539 0.043 Uiso 1 1 calc R . . . .
C31A C 0.5246(4) 0.0658(4) 0.35389(19) 0.0357(11) Uani 1 1 d D U . . .
H31A H 0.5641 0.0564 0.3861 0.043 Uiso 1 1 calc R . . . .
C32A C 0.4076(4) -0.0317(4) 0.32483(19) 0.0347(11) Uani 1 1 d D U . . .
C33A C 0.3505(5) -0.0167(4) 0.27874(19) 0.0397(12) Uani 1 1 d D U . . .
H33A H 0.2705 -0.0837 0.2594 0.048 Uiso 1 1 calc R . . . .
C34A C 0.4071(4) 0.0933(4) 0.26018(18) 0.0392(12) Uani 1 1 d D U . . .
H34A H 0.3659 0.1021 0.2282 0.047 Uiso 1 1 calc R . . . .
C35 C 0.7749(4) 0.2770(4) 0.23513(19) 0.0351(11) Uani 1 1 d . U . . .
H35A H 0.7406 0.2511 0.1953 0.042 Uiso 1 1 calc R . . . .
H35B H 0.7447 0.1998 0.2504 0.042 Uiso 1 1 calc R . . . .
C36 C 0.9261(4) 0.3407(4) 0.24082(18) 0.0308(10) Uani 1 1 d . U . . .
H36A H 0.9598 0.3634 0.2806 0.037 Uiso 1 1 calc R . . . .
H36B H 0.9620 0.2806 0.2205 0.037 Uiso 1 1 calc R . . . .
C37 C 0.9143(4) 0.5426(4) 0.24572(18) 0.0286(10) Uani 1 1 d . U . . .
H37A H 0.9420 0.6175 0.2289 0.034 Uiso 1 1 calc R . . . .
H37B H 0.9463 0.5732 0.2859 0.034 Uiso 1 1 calc R . . . .
C38 C 0.7644(4) 0.4744(4) 0.23891(19) 0.0324(11) Uani 1 1 d . U . . .
H38A H 0.7241 0.5337 0.2559 0.039 Uiso 1 1 calc R . . . .
H38B H 0.7324 0.4436 0.1988 0.039 Uiso 1 1 calc R . . . .
O7 O 0.5197(2) 0.5149(2) 0.08318(12) 0.0265(7) Uani 1 1 d . U . . .
H7 H 0.4484 0.5026 0.0652 0.040 Uiso 1 1 calc GR . . . .
O8 O 0.2810(3) 0.1873(3) 0.03948(13) 0.0398(8) Uani 1 1 d . U . . .
H8 H 0.2198 0.1932 0.0211 0.060 Uiso 1 1 calc GR . . . .
O9 O 0.5577(3) 0.1177(2) 0.05508(12) 0.0334(7) Uani 1 1 d . U . . .
H9 H 0.5612 0.0607 0.0698 0.050 Uiso 1 1 calc GR . . . .
N5 N 0.6476(3) 0.3582(3) 0.04174(13) 0.0202(8) Uani 1 1 d . U . . .
H5C H 0.6503 0.3022 0.0106 0.024 Uiso 1 1 calc GR . . . .
H5D H 0.7159 0.3743 0.0675 0.024 Uiso 1 1 calc GR . . . .
H5E H 0.6567 0.4320 0.0327 0.024 Uiso 1 1 calc GR . . . .
C43 C 0.5217(4) 0.2020(3) 0.09416(17) 0.0243(9) Uani 1 1 d . U . . .
H43A H 0.5895 0.2428 0.1269 0.029 Uiso 1 1 calc R . . . .
H43B H 0.4333 0.1554 0.1071 0.029 Uiso 1 1 calc R . . . .
C44 C 0.5148(3) 0.3020(3) 0.06562(16) 0.0211(9) Uani 1 1 d . U . . .
C45 C 0.4983(4) 0.4100(3) 0.10701(17) 0.0245(9) Uani 1 1 d . U . . .
H45A H 0.4065 0.3785 0.1193 0.029 Uiso 1 1 calc R . . . .
H45B H 0.5632 0.4379 0.1403 0.029 Uiso 1 1 calc R . . . .
C46 C 0.4057(3) 0.2431(3) 0.01676(17) 0.0246(10) Uani 1 1 d . U . . .
H46A H 0.4047 0.3092 -0.0021 0.029 Uiso 1 1 calc R . . . .
H46B H 0.4221 0.1775 -0.0107 0.029 Uiso 1 1 calc R . . . .
O10 O 0.0773(3) 0.8630(3) 0.18010(12) 0.0257(7) Uani 1 1 d . U . . .
O11 O 0.2979(2) 0.7739(2) 0.05582(11) 0.0224(6) Uani 1 1 d . U . . .
H11 H 0.3691 0.8242 0.0758 0.034 Uiso 1 1 calc GR . . . .
O12 O -0.0466(2) 0.8363(2) 0.00980(10) 0.0225(6) Uani 1 1 d . U . . .
H12 H 0.0043 0.8490 -0.0159 0.034 Uiso 1 1 calc GR . . . .
N6 N 0.0216(3) 0.6998(2) 0.07592(13) 0.0187(7) Uani 1 1 d . U . . .
H6C H -0.0090 0.6605 0.0396 0.022 Uiso 1 1 calc GR . . . .
H6D H -0.0493 0.6951 0.0962 0.022 Uiso 1 1 calc GR . . . .
H6E H 0.0678 0.6608 0.0895 0.022 Uiso 1 1 calc GR . . . .
C47 C 0.1734(4) 0.8977(3) 0.14056(16) 0.0223(9) Uani 1 1 d . U . . .
H47A H 0.2466 0.8717 0.1478 0.027 Uiso 1 1 calc R . . . .
H47B H 0.2135 0.9914 0.1460 0.027 Uiso 1 1 calc R . . . .
C48 C 0.1133(3) 0.8372(3) 0.07993(15) 0.0181(9) Uani 1 1 d . U . . .
C49 C 0.0295(4) 0.9026(3) 0.06194(16) 0.0208(9) Uani 1 1 d . U . . .
H49A H -0.0323 0.9094 0.0906 0.025 Uiso 1 1 calc R . . . .
H49B H 0.0902 0.9900 0.0595 0.025 Uiso 1 1 calc R . . . .
C50 C 0.2250(3) 0.8438(3) 0.04257(16) 0.0194(9) Uani 1 1 d . U . . .
H50A H 0.1860 0.8091 0.0033 0.023 Uiso 1 1 calc R . . . .
H50B H 0.2879 0.9338 0.0465 0.023 Uiso 1 1 calc R . . . .
H10 H 0.046(4) 0.911(4) 0.1854(17) 0.020(13) Uiso 1 1 d . . . . .
O4 O 1.1553(2) 0.5845(2) 0.13962(10) 0.0209(6) Uani 1 1 d . U . . .
O5 O 1.2928(2) 0.4652(2) 0.02402(11) 0.0238(6) Uani 1 1 d . U . . .
O6 O 1.0855(2) 0.4574(2) 0.03266(11) 0.0230(6) Uani 1 1 d . U . . .
C39 C 1.1232(4) 0.5204(3) 0.22846(17) 0.0240(9) Uani 1 1 d . U . . .
H39A H 1.1609 0.4566 0.2159 0.029 Uiso 1 1 calc R . . . .
H39B H 1.1488 0.5548 0.2690 0.029 Uiso 1 1 calc R . . . .
C40 C 1.1840(4) 0.6265(3) 0.19896(16) 0.0252(10) Uani 1 1 d . U . . .
H40A H 1.1492 0.6920 0.2126 0.030 Uiso 1 1 calc R . . . .
H40B H 1.2827 0.6665 0.2082 0.030 Uiso 1 1 calc R . . . .
C41 C 1.2336(4) 0.5198(4) 0.11470(16) 0.0251(9) Uani 1 1 d . U . . .
H41A H 1.2157 0.4444 0.1303 0.030 Uiso 1 1 calc R . . . .
H41B H 1.3303 0.5768 0.1235 0.030 Uiso 1 1 calc R . . . .
C42 C 1.2005(4) 0.4782(3) 0.05209(17) 0.0212(9) Uani 1 1 d . U . . .
H16C H 0.063(3) 0.592(3) 0.9167(16) 0.016(11) Uiso 1 1 d . . . . .
H14C H -0.063(4) 0.020(4) 0.2399(18) 0.044(15) Uiso 1 1 d . . . . .
O13 O 0.19155(16) 0.22165(18) 0.17098(6) 0.0642(11) Uani 1 1 d . U . . .
O16 O 0.1192(2) 0.61524(19) 0.89789(6) 0.0265(7) Uani 1 1 d G U . . .
H16D H 0.0945 0.5946 0.8623 0.040 Uiso 1 1 d G . . . .
O15 O -0.07148(19) 0.15928(17) 0.08649(6) 0.0294(7) Uani 1 1 d G U . . .
H15C H -0.0896 0.2256 0.0892 0.044 Uiso 1 1 d G . . . .
H15D H -0.1388 0.0988 0.0963 0.044 Uiso 1 1 d G . . . .
O17 O 0.2202(2) 0.31874(18) 0.87131(6) 0.0333(7) Uani 1 1 d G U . . .
H17C H 0.2225 0.2540 0.8474 0.050 Uiso 1 1 d G . . . .
H17D H 0.2917 0.3530 0.8949 0.050 Uiso 1 1 d G . . . .
O14 O -0.03636(17) 0.03384(13) 0.21084(6) 0.0300(8) Uani 1 1 d G U . . .
H14D H -0.1039 0.0218 0.1882 0.045 Uiso 1 1 d G . . . .
H13C H 0.1296 0.1712 0.1877 0.045 Uiso 1 1 d G . . . .
H13D H 0.1563 0.2222 0.1394 0.045 Uiso 1 1 d G . . . .


_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
Cl1A C1A 1.736(6) . ?
Cl1B C1B 1.64(3) . ?
Cl2A C32A 1.721(4) . ?
O1 C19 1.422(4) . ?
O1 C20 1.412(5) . ?
O2 C21 1.247(5) . ?
O3 C21 1.261(5) . ?
N1 C7 1.464(5) . ?
N1 C14 1.457(5) . ?
N1 C17 1.480(6) . ?
N2 C15 1.475(5) . ?
N2 C16 1.458(5) . ?
N2 C18 1.484(5) . ?
N3 C28 1.457(5) . ?
N3 C35 1.474(5) . ?
N3 C38 1.468(5) . ?
N4 C36 1.480(5) . ?
N4 C37 1.474(5) . ?
N4 C39 1.471(5) . ?
C1A C2A 1.391(7) . ?
C1A C6A 1.372(7) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.402(7) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.390(7) . ?
C4A C5A 1.395(6) . ?
C4A C7 1.463(9) . ?
C4B C5B 1.3900 . ?
C4B C3B 1.3900 . ?
C4B C7 1.55(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C6B C1B 1.3900 . ?
C1B C2B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.382(7) . ?
C6A H6A 0.9500 . ?
C7 H7B 1.0000 . ?
C7 H7A 0.94(6) . ?
C7 C8A 1.525(11) . ?
C7 C8B 1.696(17) . ?
C8A C9A 1.386(6) . ?
C8A C13A 1.387(6) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.397(7) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.390(7) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.369(7) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.377(7) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.3900 . ?
C12B C11B 1.3900 . ?
C13B H13B 0.9500 . ?
C13B C8B 1.3900 . ?
C8B C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.3900 . ?
C11B H11B 0.9500 . ?
C13A H13A 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.519(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.505(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.492(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.514(5) . ?
C22A C23A 1.389(6) . ?
C22A C27A 1.390(5) . ?
C22A C28 1.539(6) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.388(6) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.362(6) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.367(6) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.396(5) . ?
C27A H27A 0.9500 . ?
C28 H28 1.0000 . ?
C28 C29A 1.527(6) . ?
C29A C30A 1.399(5) . ?
C29A C34A 1.378(5) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.391(5) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.392(5) . ?
C32A C33A 1.371(5) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.370(5) . ?
C34A H34A 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.505(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.495(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O7 H7 0.8400 . ?
O7 C45 1.414(4) . ?
O8 H8 0.8400 . ?
O8 C46 1.425(4) . ?
O9 H9 0.8400 . ?
O9 C43 1.408(5) . ?
N5 H5C 0.9100 . ?
N5 H5D 0.9100 . ?
N5 H5E 0.9100 . ?
N5 C44 1.508(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.519(5) . ?
C44 C45 1.528(5) . ?
C44 C46 1.528(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O10 C47 1.427(4) . ?
O10 H10 0.76(4) . ?
O11 H11 0.8400 . ?
O11 C50 1.433(4) . ?
O12 H12 0.8400 . ?
O12 C49 1.417(4) . ?
N6 H6C 0.9100 . ?
N6 H6D 0.9100 . ?
N6 H6E 0.9100 . ?
N6 C48 1.505(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.532(5) . ?
C48 C49 1.527(5) . ?
C48 C50 1.514(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
O4 C40 1.433(5) . ?
O4 C41 1.419(4) . ?
O5 C42 1.263(4) . ?
O6 C42 1.252(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.499(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.514(6) . ?
O13 H13C 0.8711 . ?
O13 H13D 0.8700 . ?
O16 H16C 0.77(3) . ?
O16 H16D 0.8709 . ?
O15 H15C 0.8693 . ?
O15 H15D 0.8699 . ?
O17 H17C 0.8701 . ?
O17 H17D 0.8698 . ?
O14 H14C 0.80(4) . ?
O14 H14D 0.8693 . ?

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
C20 O1 C19 113.7(3) . . ?
C7 N1 C17 110.6(3) . . ?
C14 N1 C7 111.4(4) . . ?
C14 N1 C17 106.9(4) . . ?
C15 N2 C18 110.4(3) . . ?
C16 N2 C15 109.1(3) . . ?
C16 N2 C18 109.3(3) . . ?
C28 N3 C35 115.7(3) . . ?
C28 N3 C38 109.5(3) . . ?
C38 N3 C35 106.5(3) . . ?
C37 N4 C36 109.5(3) . . ?
C39 N4 C36 109.5(3) . . ?
C39 N4 C37 110.7(3) . . ?
C2A C1A Cl1A 117.5(5) . . ?
C6A C1A Cl1A 120.9(5) . . ?
C6A C1A C2A 121.4(6) . . ?
C1A C2A H2A 121.5 . . ?
C1A C2A C3A 117.0(6) . . ?
C3A C2A H2A 121.5 . . ?
C2A C3A H3A 118.7 . . ?
C4A C3A C2A 122.5(6) . . ?
C4A C3A H3A 118.7 . . ?
C3A C4A C5A 118.1(6) . . ?
C3A C4A C7 123.5(7) . . ?
C5A C4A C7 118.3(7) . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C7 132(3) . . ?
C3B C4B C7 107(2) . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B C5B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C6B C1B Cl1B 113(2) . . ?
C6B C1B C2B 120.0 . . ?
C2B C1B Cl1B 122(2) . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A C4A 120.2(6) . . ?
C6A C5A H5A 119.9 . . ?
C1A C6A C5A 120.7(6) . . ?
C1A C6A H6A 119.7 . . ?
C5A C6A H6A 119.7 . . ?
N1 C7 C4B 106.6(17) . . ?
N1 C7 H7B 110.5 . . ?
N1 C7 H7A 109(3) . . ?
N1 C7 C8A 112.6(6) . . ?
N1 C7 C8B 113.0(14) . . ?
C4A C7 N1 111.9(6) . . ?
C4A C7 H7A 104(4) . . ?
C4A C7 C8A 109.6(9) . . ?
C4B C7 H7B 110.5 . . ?
C4B C7 C8B 105(3) . . ?
C8A C7 H7A 109(4) . . ?
C8B C7 H7B 110.5 . . ?
C9A C8A C7 118.1(7) . . ?
C9A C8A C13A 119.4(6) . . ?
C13A C8A C7 122.5(8) . . ?
C8A C9A H9A 120.1 . . ?
C8A C9A C10A 119.9(6) . . ?
C10A C9A H9A 120.1 . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A C9A 119.5(6) . . ?
C11A C10A H10A 120.3 . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A C10A 120.3(7) . . ?
C12A C11A H11A 119.8 . . ?
C11A C12A H12A 119.9 . . ?
C11A C12A C13A 120.2(7) . . ?
C13A C12A H12A 119.9 . . ?
C13B C12B H12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C8B C13B C12B 120.0 . . ?
C8B C13B H13B 120.0 . . ?
C13B C8B C7 117.5(18) . . ?
C13B C8B C9B 120.0 . . ?
C9B C8B C7 122.3(18) . . ?
C8B C9B H9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C8A C13A H13A 119.7 . . ?
C12A C13A C8A 120.6(6) . . ?
C12A C13A H13A 119.7 . . ?
N1 C14 H14A 109.8 . . ?
N1 C14 H14B 109.8 . . ?
N1 C14 C15 109.5(4) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
N2 C15 C14 110.4(4) . . ?
N2 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N2 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
N2 C16 C17 111.6(4) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
N1 C17 C16 109.2(4) . . ?
N1 C17 H17A 109.8 . . ?
N1 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
N2 C18 H18A 108.5 . . ?
N2 C18 H18B 108.5 . . ?
N2 C18 C19 115.0(3) . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
O1 C19 C18 107.8(3) . . ?
O1 C19 H19A 110.1 . . ?
O1 C19 H19B 110.1 . . ?
C18 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.5 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 C21 110.7(3) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
O2 C21 O3 126.4(4) . . ?
O2 C21 C20 118.4(4) . . ?
O3 C21 C20 115.2(3) . . ?
C23A C22A C27A 119.0(4) . . ?
C23A C22A C28 118.9(4) . . ?
C27A C22A C28 122.1(4) . . ?
C22A C23A H23A 120.3 . . ?
C24A C23A C22A 119.4(5) . . ?
C24A C23A H23A 120.3 . . ?
C23A C24A H24A 119.3 . . ?
C25A C24A C23A 121.4(5) . . ?
C25A C24A H24A 119.3 . . ?
C24A C25A H25A 120.1 . . ?
C24A C25A C26A 119.9(5) . . ?
C26A C25A H25A 120.1 . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C27A 120.1(5) . . ?
C27A C26A H26A 120.0 . . ?
C22A C27A C26A 120.2(4) . . ?
C22A C27A H27A 119.9 . . ?
C26A C27A H27A 119.9 . . ?
N3 C28 C22A 109.9(3) . . ?
N3 C28 H28 108.5 . . ?
N3 C28 C29A 111.9(4) . . ?
C22A C28 H28 108.5 . . ?
C29A C28 C22A 109.4(4) . . ?
C29A C28 H28 108.5 . . ?
C30A C29A C28 122.8(4) . . ?
C34A C29A C28 117.7(4) . . ?
C34A C29A C30A 119.3(4) . . ?
C29A C30A H30A 119.8 . . ?
C31A C30A C29A 120.5(4) . . ?
C31A C30A H30A 119.8 . . ?
C30A C31A H31A 120.6 . . ?
C30A C31A C32A 118.7(4) . . ?
C32A C31A H31A 120.6 . . ?
C31A C32A Cl2A 119.9(4) . . ?
C33A C32A Cl2A 119.8(3) . . ?
C33A C32A C31A 120.2(4) . . ?
C32A C33A H33A 119.4 . . ?
C34A C33A C32A 121.1(4) . . ?
C34A C33A H33A 119.4 . . ?
C29A C34A H34A 119.9 . . ?
C33A C34A C29A 120.2(4) . . ?
C33A C34A H34A 119.9 . . ?
N3 C35 H35A 109.8 . . ?
N3 C35 H35B 109.8 . . ?
N3 C35 C36 109.3(3) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
N4 C36 C35 111.5(3) . . ?
N4 C36 H36A 109.3 . . ?
N4 C36 H36B 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
N4 C37 H37A 109.6 . . ?
N4 C37 H37B 109.6 . . ?
N4 C37 C38 110.2(3) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
N3 C38 C37 110.2(3) . . ?
N3 C38 H38A 109.6 . . ?
N3 C38 H38B 109.6 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C45 O7 H7 109.5 . . ?
C46 O8 H8 109.5 . . ?
C43 O9 H9 109.5 . . ?
H5C N5 H5D 109.5 . . ?
H5C N5 H5E 109.5 . . ?
H5D N5 H5E 109.5 . . ?
C44 N5 H5C 109.5 . . ?
C44 N5 H5D 109.5 . . ?
C44 N5 H5E 109.5 . . ?
O9 C43 H43A 110.2 . . ?
O9 C43 H43B 110.2 . . ?
O9 C43 C44 107.6(3) . . ?
H43A C43 H43B 108.5 . . ?
C44 C43 H43A 110.2 . . ?
C44 C43 H43B 110.2 . . ?
N5 C44 C43 106.9(3) . . ?
N5 C44 C45 107.5(3) . . ?
N5 C44 C46 107.0(3) . . ?
C43 C44 C45 111.6(3) . . ?
C43 C44 C46 111.6(3) . . ?
C46 C44 C45 111.9(3) . . ?
O7 C45 C44 111.6(3) . . ?
O7 C45 H45A 109.3 . . ?
O7 C45 H45B 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
O8 C46 C44 106.6(3) . . ?
O8 C46 H46A 110.4 . . ?
O8 C46 H46B 110.4 . . ?
C44 C46 H46A 110.4 . . ?
C44 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
C47 O10 H10 108(3) . . ?
C50 O11 H11 109.5 . . ?
C49 O12 H12 109.5 . . ?
H6C N6 H6D 109.5 . . ?
H6C N6 H6E 109.5 . . ?
H6D N6 H6E 109.5 . . ?
C48 N6 H6C 109.5 . . ?
C48 N6 H6D 109.5 . . ?
C48 N6 H6E 109.5 . . ?
O10 C47 H47A 108.9 . . ?
O10 C47 H47B 108.9 . . ?
O10 C47 C48 113.4(3) . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
N6 C48 C47 108.3(3) . . ?
N6 C48 C49 108.0(3) . . ?
N6 C48 C50 108.9(3) . . ?
C49 C48 C47 110.7(3) . . ?
C50 C48 C47 109.6(3) . . ?
C50 C48 C49 111.3(3) . . ?
O12 C49 C48 112.5(3) . . ?
O12 C49 H49A 109.1 . . ?
O12 C49 H49B 109.1 . . ?
C48 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
O11 C50 C48 112.2(3) . . ?
O11 C50 H50A 109.2 . . ?
O11 C50 H50B 109.2 . . ?
C48 C50 H50A 109.2 . . ?
C48 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C41 O4 C40 112.7(3) . . ?
N4 C39 H39A 108.9 . . ?
N4 C39 H39B 108.9 . . ?
N4 C39 C40 113.2(3) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
O4 C40 C39 112.8(3) . . ?
O4 C40 H40A 109.0 . . ?
O4 C40 H40B 109.0 . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
O4 C41 H41A 109.5 . . ?
O4 C41 H41B 109.5 . . ?
O4 C41 C42 110.8(3) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
O5 C42 C41 115.9(3) . . ?
O6 C42 O5 125.7(4) . . ?
O6 C42 C41 118.3(4) . . ?
H13C O13 H13D 109.5 . . ?
H16C O16 H16D 115.9 . . ?
H15C O15 H15D 109.5 . . ?
H17C O17 H17D 109.5 . . ?
H14C O14 H14D 108.6 . . ?

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
Cl1A C1A C2A C3A -177.6(7) . . . . ?
Cl1A C1A C6A C5A 176.7(6) . . . . ?
Cl1B C1B C2B C3B -154(4) . . . . ?
Cl2A C32A C33A C34A 179.6(3) . . . . ?
O1 C20 C21 O2 -1.1(5) . . . . ?
O1 C20 C21 O3 179.3(3) . . . . ?
N1 C7 C8A C9A 35.3(11) . . . . ?
N1 C7 C8A C13A -145.9(9) . . . . ?
N1 C7 C8B C13B -44(2) . . . . ?
N1 C7 C8B C9B 131.5(17) . . . . ?
N1 C14 C15 N2 -61.2(5) . . . . ?
N2 C16 C17 N1 60.4(5) . . . . ?
N2 C18 C19 O1 60.4(5) . . . . ?
N3 C28 C29A C30A 47.1(6) . . . . ?
N3 C28 C29A C34A -137.4(4) . . . . ?
N3 C35 C36 N4 -59.4(5) . . . . ?
N4 C37 C38 N3 61.6(5) . . . . ?
N4 C39 C40 O4 -60.4(4) . . . . ?
C1A C2A C3A C4A 2.4(10) . . . . ?
C2A C1A C6A C5A 1.4(13) . . . . ?
C2A C3A C4A C5A -1.8(10) . . . . ?
C2A C3A C4A C7 -177.9(11) . . . . ?
C3A C4A C5A C6A 0.9(10) . . . . ?
C3A C4A C7 N1 -47.6(10) . . . . ?
C3A C4A C7 C8A 78.1(10) . . . . ?
C4A C5A C6A C1A -0.7(11) . . . . ?
C4A C7 C8A C9A -90.0(10) . . . . ?
C4A C7 C8A C13A 88.8(12) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C7 C8B C13B 72(2) . . . . ?
C4B C7 C8B C9B -112(2) . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C5B C4B C7 N1 51(3) . . . . ?
C5B C4B C7 C8B -69(3) . . . . ?
C5B C6B C1B Cl1B 156(4) . . . . ?
C5B C6B C1B C2B 0.0 . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C7 N1 -138.5(19) . . . . ?
C3B C4B C7 C8B 101(3) . . . . ?
C5A C4A C7 N1 136.3(7) . . . . ?
C5A C4A C7 C8A -98.0(9) . . . . ?
C6A C1A C2A C3A -2.2(11) . . . . ?
C7 N1 C14 C15 -175.8(4) . . . . ?
C7 N1 C17 C16 176.0(4) . . . . ?
C7 C4A C5A C6A 177.2(10) . . . . ?
C7 C4B C5B C6B 169(5) . . . . ?
C7 C4B C3B C2B -172(4) . . . . ?
C7 C8A C9A C10A 179.2(13) . . . . ?
C7 C8A C13A C12A -178.9(14) . . . . ?
C7 C8B C9B C10B -175(3) . . . . ?
C8A C9A C10A C11A 0.7(10) . . . . ?
C9A C8A C13A C12A -0.1(10) . . . . ?
C9A C10A C11A C12A -2.2(12) . . . . ?
C10A C11A C12A C13A 2.5(13) . . . . ?
C11A C12A C13A C8A -1.4(12) . . . . ?
C12B C13B C8B C7 176(3) . . . . ?
C12B C13B C8B C9B 0.0 . . . . ?
C13B C12B C11B C10B 0.0 . . . . ?
C13B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C11B C12B C13B C8B 0.0 . . . . ?
C13A C8A C9A C10A 0.4(10) . . . . ?
C14 N1 C7 C4A -173.5(6) . . . . ?
C14 N1 C7 C4B 63(2) . . . . ?
C14 N1 C7 C8A 62.4(8) . . . . ?
C14 N1 C7 C8B 178.6(14) . . . . ?
C14 N1 C17 C16 -62.5(5) . . . . ?
C15 N2 C16 C17 -56.2(5) . . . . ?
C15 N2 C18 C19 66.7(5) . . . . ?
C16 N2 C15 C14 56.0(5) . . . . ?
C16 N2 C18 C19 -173.3(4) . . . . ?
C17 N1 C7 C4A -54.7(7) . . . . ?
C17 N1 C7 C4B -178(2) . . . . ?
C17 N1 C7 C8A -178.8(7) . . . . ?
C17 N1 C7 C8B -62.6(15) . . . . ?
C17 N1 C14 C15 63.2(5) . . . . ?
C18 N2 C15 C14 176.1(4) . . . . ?
C18 N2 C16 C17 -177.0(4) . . . . ?
C19 O1 C20 C21 173.5(3) . . . . ?
C20 O1 C19 C18 -177.3(3) . . . . ?
C22A C23A C24A C25A 2.9(8) . . . . ?
C22A C28 C29A C30A -75.0(5) . . . . ?
C22A C28 C29A C34A 100.6(5) . . . . ?
C23A C22A C27A C26A -1.6(6) . . . . ?
C23A C22A C28 N3 148.1(4) . . . . ?
C23A C22A C28 C29A -88.7(5) . . . . ?
C23A C24A C25A C26A -4.0(8) . . . . ?
C24A C25A C26A C27A 2.2(7) . . . . ?
C25A C26A C27A C22A 0.5(7) . . . . ?
C27A C22A C23A C24A -0.1(7) . . . . ?
C27A C22A C28 N3 -33.2(5) . . . . ?
C27A C22A C28 C29A 90.0(5) . . . . ?
C28 N3 C35 C36 -175.6(4) . . . . ?
C28 N3 C38 C37 169.9(4) . . . . ?
C28 C22A C23A C24A 178.7(4) . . . . ?
C28 C22A C27A C26A 179.7(4) . . . . ?
C28 C29A C30A C31A 175.1(4) . . . . ?
C28 C29A C34A C33A -175.9(4) . . . . ?
C29A C30A C31A C32A 0.8(6) . . . . ?
C30A C29A C34A C33A -0.2(7) . . . . ?
C30A C31A C32A Cl2A 180.0(3) . . . . ?
C30A C31A C32A C33A -0.7(6) . . . . ?
C31A C32A C33A C34A 0.3(7) . . . . ?
C32A C33A C34A C29A 0.2(7) . . . . ?
C34A C29A C30A C31A -0.3(6) . . . . ?
C35 N3 C28 C22A 173.7(4) . . . . ?
C35 N3 C28 C29A 51.9(5) . . . . ?
C35 N3 C38 C37 -64.3(4) . . . . ?
C36 N4 C37 C38 -55.1(4) . . . . ?
C36 N4 C39 C40 170.3(3) . . . . ?
C37 N4 C36 C35 54.7(4) . . . . ?
C37 N4 C39 C40 -68.9(4) . . . . ?
C38 N3 C28 C22A -66.0(5) . . . . ?
C38 N3 C28 C29A 172.2(3) . . . . ?
C38 N3 C35 C36 62.5(4) . . . . ?
O9 C43 C44 N5 -53.7(4) . . . . ?
O9 C43 C44 C45 -171.0(3) . . . . ?
O9 C43 C44 C46 63.0(4) . . . . ?
N5 C44 C45 O7 50.9(4) . . . . ?
N5 C44 C46 O8 178.5(3) . . . . ?
C43 C44 C45 O7 167.8(3) . . . . ?
C43 C44 C46 O8 61.9(4) . . . . ?
C45 C44 C46 O8 -63.9(4) . . . . ?
C46 C44 C45 O7 -66.3(4) . . . . ?
O10 C47 C48 N6 -43.6(4) . . . . ?
O10 C47 C48 C49 74.7(4) . . . . ?
O10 C47 C48 C50 -162.2(3) . . . . ?
N6 C48 C49 O12 -51.3(4) . . . . ?
N6 C48 C50 O11 -56.2(4) . . . . ?
C47 C48 C49 O12 -169.7(3) . . . . ?
C47 C48 C50 O11 62.1(4) . . . . ?
C49 C48 C50 O11 -175.1(3) . . . . ?
C50 C48 C49 O12 68.2(4) . . . . ?
O4 C41 C42 O5 153.9(3) . . . . ?
O4 C41 C42 O6 -27.4(4) . . . . ?
C39 N4 C36 C35 176.2(3) . . . . ?
C39 N4 C37 C38 -176.0(3) . . . . ?
C40 O4 C41 C42 -179.6(3) . . . . ?
C41 O4 C40 C39 -75.9(4) . . . . ?

#
_vrf_PLAT417_jm0206ln_0m         
;
PROBLEM: Short Inter D-H..H-D  H15C   ..  H16C .. 2.09 Ang
RESPONSE: The H atoms bonded to the O atoms of the solvent 
water atoms were based on the most likely location for 
these atoms to be involved in O-H...O hydrogen bonding. 
The idealized positions for the H atoms is reflected in 
the close intermolecular distances.
;
# end validation reply form
