# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

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

data_180508_s1_wm
_database_code_depnum_ccdc_archive 'CCDC 1889111'
_audit_update_record             
;
2019-01-05 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2018-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H42 N6 O4, 2(H2 O)'
_chemical_formula_sum            'C30 H46 N6 O6'
_chemical_formula_weight         586.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   14.4699(9)
_cell_length_b                   8.9409(4)
_cell_length_c                   12.7644(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.940(7)
_cell_angle_gamma                90
_cell_volume                     1609.44(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7690
_cell_measurement_theta_min      3.6700
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7104
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.983
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -42.00   25.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.1231   77.0000  -60.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega   47.00   81.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       16.8419   77.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
  3 omega   -9.00   16.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       16.8419   77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -36.00   52.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.1231   77.0000   60.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0438190000
_diffrn_orient_matrix_UB_12      0.0382111000
_diffrn_orient_matrix_UB_13      -0.0060531000
_diffrn_orient_matrix_UB_21      -0.0193936000
_diffrn_orient_matrix_UB_22      -0.0442427000
_diffrn_orient_matrix_UB_23      -0.0457705000
_diffrn_orient_matrix_UB_31      -0.0152334000
_diffrn_orient_matrix_UB_32      -0.0535677000
_diffrn_orient_matrix_UB_33      0.0335317000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2284
_reflns_number_total             3281
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0597
_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)+(0.0811P)²+0.3770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B)
2.b Ternary CH refined with riding coordinates:
 C3(H3)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C12(H12A,H12B), C14(H14A,H14B)
2.d Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C8(H8), C10(H10), C11(H11)
2.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C)
2.f Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
O1 O 0.37381(11) 0.39246(17) 0.29769(12) 0.0562(4) Uani 1 1 d . . . . .
O2 O 0.20823(12) 0.74824(17) 0.20458(12) 0.0545(4) Uani 1 1 d . . . . .
H2 H 0.2395 0.6727 0.2012 0.082 Uiso 1 1 calc GR . . . .
N1 N 0.37249(12) 0.44310(18) 0.12462(13) 0.0427(4) Uani 1 1 d . . . . .
H1 H 0.3907 0.4175 0.0675 0.051 Uiso 1 1 calc R . . . .
N2 N 0.31806(11) 0.57013(17) 0.12452(13) 0.0406(4) Uani 1 1 d . . . . .
N3 N 0.08156(13) 1.17618(19) 0.00344(15) 0.0516(5) Uani 1 1 d . . . . .
C1 C 0.45617(16) -0.0585(2) 0.2047(2) 0.0584(6) Uani 1 1 d . . . . .
H1A H 0.4182 -0.1461 0.2109 0.070 Uiso 1 1 calc R . . . .
H1B H 0.4749 -0.0640 0.1365 0.070 Uiso 1 1 calc R . . . .
C2 C 0.39717(14) 0.0810(2) 0.20702(19) 0.0497(6) Uani 1 1 d . . . . .
H2A H 0.3727 0.0809 0.2719 0.060 Uiso 1 1 calc R . . . .
H2B H 0.3435 0.0801 0.1458 0.060 Uiso 1 1 calc R . . . .
C3 C 0.45507(13) 0.2231(2) 0.20382(15) 0.0361(4) Uani 1 1 d . . . . .
H3 H 0.4744 0.2271 0.1350 0.043 Uiso 1 1 calc R . . . .
C4 C 0.39675(13) 0.3601(2) 0.21369(15) 0.0373(4) Uani 1 1 d . . . . .
C5 C 0.30565(14) 0.6542(2) 0.04122(16) 0.0407(5) Uani 1 1 d . . . . .
H5 H 0.3339 0.6287 -0.0150 0.049 Uiso 1 1 calc R . . . .
C6 C 0.24874(13) 0.7872(2) 0.03329(15) 0.0358(4) Uani 1 1 d . . . . .
C7 C 0.20206(13) 0.8308(2) 0.11375(15) 0.0359(4) Uani 1 1 d . . . . .
C8 C 0.14870(13) 0.9590(2) 0.10399(16) 0.0394(5) Uani 1 1 d . . . . .
H8 H 0.1187 0.9848 0.1587 0.047 Uiso 1 1 calc R . . . .
C9 C 0.13824(13) 1.0519(2) 0.01397(16) 0.0391(5) Uani 1 1 d . . . . .
C10 C 0.18728(15) 1.0108(2) -0.06554(16) 0.0459(5) Uani 1 1 d . . . . .
H10 H 0.1844 1.0719 -0.1251 0.055 Uiso 1 1 calc R . . . .
C11 C 0.23895(15) 0.8818(2) -0.05532(16) 0.0440(5) Uani 1 1 d . . . . .
H11 H 0.2690 0.8558 -0.1100 0.053 Uiso 1 1 calc R . . . .
C12 C 0.0643(2) 1.2692(3) -0.0936(2) 0.0681(7) Uani 1 1 d . . . . .
H12A H 0.0006 1.3096 -0.1063 0.082 Uiso 1 1 calc R . . . .
H12B H 0.0685 1.2073 -0.1548 0.082 Uiso 1 1 calc R . . . .
C13 C 0.1322(3) 1.3929(3) -0.0851(3) 0.0939(10) Uani 1 1 d . . . . .
H13A H 0.1173 1.4521 -0.1495 0.141 Uiso 1 1 calc GR . . . .
H13B H 0.1952 1.3534 -0.0760 0.141 Uiso 1 1 calc GR . . . .
H13C H 0.1287 1.4542 -0.0244 0.141 Uiso 1 1 calc GR . . . .
C14 C 0.04214(17) 1.2280(3) 0.0919(2) 0.0577(6) Uani 1 1 d . . . . .
H14A H 0.0156 1.1430 0.1222 0.069 Uiso 1 1 calc R . . . .
H14B H -0.0093 1.2968 0.0640 0.069 Uiso 1 1 calc R . . . .
C15 C 0.1126(2) 1.3049(3) 0.1802(2) 0.0784(8) Uani 1 1 d . . . . .
H15A H 0.1329 1.3967 0.1533 0.118 Uiso 1 1 calc GR . . . .
H15B H 0.1665 1.2409 0.2044 0.118 Uiso 1 1 calc GR . . . .
H15C H 0.0835 1.3261 0.2391 0.118 Uiso 1 1 calc GR . . . .
O3 O 0.5943(2) 0.6518(3) 0.08146(16) 0.1049(8) Uani 1 1 d . . . . .
H3A H 0.6079 0.7322 0.1171 0.157 Uiso 1 1 d G . . . .
H3B H 0.6015 0.5834 0.1289 0.157 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
O1 C4 1.226(2) . ?
O2 C7 1.361(2) . ?
N1 N2 1.382(2) . ?
N1 C4 1.337(2) . ?
N2 C5 1.281(2) . ?
N3 C9 1.370(3) . ?
N3 C12 1.466(3) . ?
N3 C14 1.450(3) . ?
C1 C1 1.513(4) 2_655 ?
C1 C2 1.515(3) . ?
C2 C3 1.527(3) . ?
C3 C3 1.547(4) 2_655 ?
C3 C4 1.509(3) . ?
C5 C6 1.437(3) . ?
C6 C7 1.405(3) . ?
C6 C11 1.394(3) . ?
C7 C8 1.372(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.411(3) . ?
C10 C11 1.365(3) . ?
C12 C13 1.468(4) . ?
C14 C15 1.506(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 N2 119.86(16) . . ?
C5 N2 N1 117.16(16) . . ?
C9 N3 C12 121.86(19) . . ?
C9 N3 C14 120.93(18) . . ?
C14 N3 C12 117.03(18) . . ?
C1 C1 C2 111.41(17) 2_655 . ?
C1 C2 C3 111.67(17) . . ?
C2 C3 C3 110.61(13) . 2_655 ?
C4 C3 C2 110.66(16) . . ?
C4 C3 C3 109.07(13) . 2_655 ?
O1 C4 N1 122.81(18) . . ?
O1 C4 C3 122.05(17) . . ?
N1 C4 C3 115.14(16) . . ?
N2 C5 C6 121.01(18) . . ?
C7 C6 C5 122.69(18) . . ?
C11 C6 C5 120.78(17) . . ?
C11 C6 C7 116.52(17) . . ?
O2 C7 C6 121.44(17) . . ?
O2 C7 C8 117.32(17) . . ?
C8 C7 C6 121.24(17) . . ?
C7 C8 C9 121.73(18) . . ?
N3 C9 C8 120.98(19) . . ?
N3 C9 C10 121.81(19) . . ?
C8 C9 C10 117.20(18) . . ?
C11 C10 C9 120.28(19) . . ?
C10 C11 C6 122.97(18) . . ?
N3 C12 C13 112.4(2) . . ?
N3 C14 C15 114.2(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
O2 C7 C8 C9 179.73(18) . . . . ?
N1 N2 C5 C6 178.93(16) . . . . ?
N2 N1 C4 O1 -1.0(3) . . . . ?
N2 N1 C4 C3 179.21(16) . . . . ?
N2 C5 C6 C7 -1.5(3) . . . . ?
N2 C5 C6 C11 177.09(18) . . . . ?
N3 C9 C10 C11 -176.34(19) . . . . ?
C1 C1 C2 C3 55.9(3) 2_655 . . . ?
C1 C2 C3 C3 -55.2(3) . . . 2_655 ?
C1 C2 C3 C4 -176.19(18) . . . . ?
C2 C3 C4 O1 70.0(2) . . . . ?
C2 C3 C4 N1 -110.27(19) . . . . ?
C3 C3 C4 O1 -51.9(3) 2_655 . . . ?
C3 C3 C4 N1 127.8(2) 2_655 . . . ?
C4 N1 N2 C5 172.54(17) . . . . ?
C5 C6 C7 O2 -0.1(3) . . . . ?
C5 C6 C7 C8 179.61(17) . . . . ?
C5 C6 C11 C10 -178.65(19) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C7 C6 C11 C10 0.1(3) . . . . ?
C7 C8 C9 N3 177.28(18) . . . . ?
C7 C8 C9 C10 -1.8(3) . . . . ?
C8 C9 C10 C11 2.8(3) . . . . ?
C9 N3 C12 C13 -92.0(3) . . . . ?
C9 N3 C14 C15 74.9(3) . . . . ?
C9 C10 C11 C6 -2.0(3) . . . . ?
C11 C6 C7 O2 -178.80(18) . . . . ?
C11 C6 C7 C8 0.9(3) . . . . ?
C12 N3 C9 C8 -175.6(2) . . . . ?
C12 N3 C9 C10 3.4(3) . . . . ?
C12 N3 C14 C15 -100.3(3) . . . . ?
C14 N3 C9 C8 9.4(3) . . . . ?
C14 N3 C9 C10 -171.5(2) . . . . ?
C14 N3 C12 C13 83.2(3) . . . . ?

_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_zxg-wm
_database_code_depnum_ccdc_archive 'CCDC 1889115'
_audit_update_record             
;
2019-01-05 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2018-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 Cl2 N4 O4, 2(C3 H7 N O)'
_chemical_formula_sum            'C28 H36 Cl2 N6 O6'
_chemical_formula_weight         623.53
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   10.6600(3)
_cell_length_b                   10.6600(3)
_cell_length_c                   24.2225(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2383.78(13)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    295.84(16)
_cell_measurement_theta_max      71.0250
_cell_measurement_theta_min      3.6970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8846
_diffrn_reflns_point_group_measured_fraction_full 0.731
_diffrn_reflns_point_group_measured_fraction_max 0.705
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.980
_diffrn_reflns_theta_min         4.790
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.84(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  31.00   1.00    1.00    --  -36.17  57.00 150.00   84
  2  ω    -33.00 105.00   1.00    1.00    --   36.17   0.00 120.00  138
  3  ω     39.00 109.00   1.00    2.53    --  108.71 -94.00  90.00   70
  4  ω     41.00 135.00   1.00    2.53    --  108.71 -77.00  30.00   94
  5  ω     91.00 176.00   1.00    2.53    --  108.71  61.00-180.00   85
  6  ω     42.00 127.00   1.00    2.53    --  108.71 -61.00  60.00   85
  7  ω     91.00 176.00   1.00    2.53    --  108.71  61.00-145.00   85
  8  ω      1.00  75.00   1.00    1.00    --   36.17 -99.00   0.00   74
  9  ω     19.00 103.00   1.00    1.00    --   36.17  57.00-180.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0997397000
_diffrn_orient_matrix_UB_12      -0.0121928000
_diffrn_orient_matrix_UB_13      0.0431037000
_diffrn_orient_matrix_UB_21      -0.0672290000
_diffrn_orient_matrix_UB_22      -0.1623344000
_diffrn_orient_matrix_UB_23      -0.0133438000
_diffrn_orient_matrix_UB_31      0.1156970000
_diffrn_orient_matrix_UB_32      0.0365807000
_diffrn_orient_matrix_UB_33      -0.0448406000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.437
_reflns_Friedel_fraction_full    0.463
_reflns_Friedel_fraction_max     0.428
_reflns_number_gt                4047
_reflns_number_total             4469
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 1117 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4469
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.050
_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)+(0.1182P)²+0.1995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00I(H00I), C00L(H00L)
2.b Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C00R(H00C,H00E), C00T(H00F,H00H), C00Y(H00J,H00K)
2.c Aromatic/amide H refined with riding coordinates:
 N006(H006), N00D(H00D), C00G(H00G), C00O(H00O), C00Q(H00Q), C00S(H00S),
 C00V(H00V), C00X(H00X), C010(H010), C011(H011), C012(H012), C013(H013)
2.d Idealised Me refined as rotating group:
 C00Z(H00M,H00N,H00P), C014(H01D,H01E,H01F), C015(H01A,H01B,H01C), C016(H01G,
 H01H,H01I)
2.e Idealised tetrahedral OH refined as rotating group:
 O004(H004), O005(H005)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl00 Cl -0.0077(2) 0.6459(2) 0.58681(10) 0.1041(6) Uani 1 1 d . . . . .
Cl1 Cl 1.0982(2) 1.05219(19) 0.40447(10) 0.1155(7) Uani 1 1 d . . . . .
O003 O 0.3187(4) 0.2872(4) 0.49863(12) 0.0643(8) Uani 1 1 d . . . . .
O004 O 0.1461(4) 0.4888(4) 0.56919(13) 0.0670(9) Uani 1 1 d . . . . .
H004 H 0.2097 0.4674 0.5658 0.101 Uiso 1 1 calc GR . . . .
O005 O 0.9105(5) 0.7490(4) 0.42661(17) 0.0835(11) Uani 1 1 d . . . . .
H005 H 0.8575 0.6618 0.4317 0.125 Uiso 1 1 calc GR . . . .
N006 N 0.3264(4) 0.2607(4) 0.59072(13) 0.0527(8) Uani 1 1 d . . . . .
H006 H 0.3514 0.2245 0.6174 0.063 Uiso 1 1 calc R . . . .
O007 O 0.6721(5) 0.3932(4) 0.50465(14) 0.0827(12) Uani 1 1 d . . . . .
N008 N 0.7344(4) 0.4830(4) 0.39948(16) 0.0592(9) Uani 1 1 d . . . . .
N009 N 0.3592(4) -0.0367(5) 0.27146(16) 0.0666(10) Uani 1 1 d . . . . .
N00A N 0.2636(4) 0.3413(4) 0.60177(13) 0.0494(7) Uani 1 1 d . . . . .
O00B O 0.4803(6) 0.1166(5) 0.33919(16) 0.0927(13) Uani 1 1 d . . . . .
C00C C 0.3499(5) 0.2369(4) 0.53780(15) 0.0487(8) Uani 1 1 d . . . . .
N00D N 0.6349(4) 0.3447(4) 0.41320(15) 0.0580(9) Uani 1 1 d . . . . .
H00D H 0.5913 0.2807 0.3879 0.070 Uiso 1 1 calc R . . . .
C00E C 0.8467(5) 0.6672(6) 0.3323(2) 0.0624(11) Uani 1 1 d . . . . .
O00F O 0.3687(9) 0.1279(7) 0.6827(2) 0.129(2) Uani 1 1 d . . . . .
C00G C 0.2391(5) 0.3601(5) 0.65165(17) 0.0531(9) Uani 1 1 d . . . . .
H00G H 0.2652 0.3187 0.6799 0.064 Uiso 1 1 calc R . . . .
N00H N 0.3863(6) -0.0133(5) 0.74647(17) 0.0729(11) Uani 1 1 d . . . . .
C00I C 0.4138(5) 0.1385(5) 0.53278(15) 0.0521(9) Uani 1 1 d . . . . .
H00I H 0.4875 0.1657 0.5616 0.062 Uiso 1 1 calc R . . . .
C00J C 0.1265(5) 0.5044(5) 0.62305(19) 0.0557(9) Uani 1 1 d . . . . .
C00K C 0.6053(5) 0.3088(5) 0.46733(18) 0.0567(10) Uani 1 1 d . . . . .
C00L C 0.4869(5) 0.1549(5) 0.47678(15) 0.0524(9) Uani 1 1 d . . . . .
H00L H 0.4138 0.1290 0.4478 0.063 Uiso 1 1 calc R . . . .
C00M C 0.1719(5) 0.4444(5) 0.66502(17) 0.0543(9) Uani 1 1 d . . . . .
C00N C 0.2968(7) -0.0197(5) 0.5423(2) 0.0678(12) Uani 1 1 d . . . . .
H00A H 0.2537 -0.0290 0.5784 0.081 Uiso 1 1 calc R . . . .
H00B H 0.2210 -0.0479 0.5149 0.081 Uiso 1 1 calc R . . . .
C00O C 0.7504(5) 0.5176(6) 0.34842(19) 0.0608(11) Uani 1 1 d . . . . .
H00O H 0.7006 0.4474 0.3217 0.073 Uiso 1 1 calc R . . . .
C00P C 0.9200(5) 0.7769(6) 0.3729(2) 0.0672(12) Uani 1 1 d . . . . .
C00Q C 0.4523(6) 0.0905(6) 0.2910(2) 0.0654(11) Uani 1 1 d . . . . .
H00Q H 0.5002 0.1660 0.2660 0.078 Uiso 1 1 calc R . . . .
C00R C 0.5475(7) 0.0515(6) 0.4727(2) 0.0686(12) Uani 1 1 d . . . . .
H00C H 0.5902 0.0604 0.4366 0.082 Uiso 1 1 calc R . . . .
H00E H 0.6230 0.0781 0.5001 0.082 Uiso 1 1 calc R . . . .
C00S C 0.1478(6) 0.4664(7) 0.7200(2) 0.0721(14) Uani 1 1 d . . . . .
H00S H 0.1756 0.4256 0.7479 0.086 Uiso 1 1 calc R . . . .
C00T C 0.3592(8) -0.1200(6) 0.5386(3) 0.0820(17) Uani 1 1 d . . . . .
H00F H 0.2828 -0.2194 0.5443 0.098 Uiso 1 1 calc R . . . .
H00H H 0.4313 -0.0956 0.5673 0.098 Uiso 1 1 calc R . . . .
C00U C 0.0583(6) 0.5810(5) 0.6387(3) 0.0703(13) Uani 1 1 d . . . . .
C00V C 0.0389(6) 0.6047(7) 0.6926(3) 0.0839(18) Uani 1 1 d . . . . .
H00V H -0.0042 0.6592 0.7015 0.101 Uiso 1 1 calc R . . . .
C00W C 1.0047(6) 0.9186(7) 0.3546(3) 0.0783(15) Uani 1 1 d . . . . .
C00X C 0.8601(6) 0.7065(7) 0.2771(2) 0.0759(14) Uani 1 1 d . . . . .
H00X H 0.8124 0.6356 0.2503 0.091 Uiso 1 1 calc R . . . .
C00Y C 0.4285(8) -0.1051(6) 0.4821(3) 0.0826(17) Uani 1 1 d . . . . .
H00J H 0.4692 -0.1685 0.4799 0.099 Uiso 1 1 calc R . . . .
H00K H 0.3554 -0.1338 0.4535 0.099 Uiso 1 1 calc R . . . .
C00Z C 0.2831(7) -0.1599(7) 0.3072(3) 0.0872(17) Uani 1 1 d . . . . .
H00M H 0.3146 -0.1318 0.3446 0.131 Uiso 1 1 calc GR . . . .
H00N H 0.3030 -0.2348 0.2962 0.131 Uiso 1 1 calc GR . . . .
H00P H 0.1809 -0.1955 0.3047 0.131 Uiso 1 1 calc GR . . . .
C010 C 1.0163(7) 0.9549(8) 0.2998(4) 0.094(2) Uani 1 1 d . . . . .
H010 H 1.0736 1.0509 0.2889 0.113 Uiso 1 1 calc R . . . .
C011 C 0.0845(7) 0.5462(8) 0.7337(3) 0.0872(19) Uani 1 1 d . . . . .
H011 H 0.0719 0.5614 0.7707 0.105 Uiso 1 1 calc R . . . .
C012 C 0.9439(7) 0.8503(9) 0.2613(3) 0.0890(19) Uani 1 1 d . . . . .
H012 H 0.9506 0.8753 0.2242 0.107 Uiso 1 1 calc R . . . .
C013 C 0.3958(10) 0.0390(11) 0.6984(3) 0.106(2) Uani 1 1 d . . . . .
H013 H 0.4294 0.0013 0.6713 0.127 Uiso 1 1 calc R . . . .
C014 C 0.3296(15) 0.0348(13) 0.7924(3) 0.128(3) Uani 1 1 d . . . . .
H01D H 0.4021 0.0781 0.8207 0.192 Uiso 1 1 calc GR . . . .
H01E H 0.2447 -0.0469 0.8074 0.192 Uiso 1 1 calc GR . . . .
H01F H 0.3051 0.1047 0.7791 0.192 Uiso 1 1 calc GR . . . .
C015 C 0.3349(9) -0.0616(11) 0.2120(3) 0.119(3) Uani 1 1 d . . . . .
H01A H 0.2376 -0.0855 0.2033 0.178 Uiso 1 1 calc GR . . . .
H01B H 0.3495 -0.1400 0.2012 0.178 Uiso 1 1 calc GR . . . .
H01C H 0.4019 0.0246 0.1924 0.178 Uiso 1 1 calc GR . . . .
C016 C 0.4345(15) -0.1146(13) 0.7629(5) 0.146(4) Uani 1 1 d . . . . .
H01G H 0.4710 -0.1401 0.7312 0.220 Uiso 1 1 calc GR . . . .
H01H H 0.3543 -0.2003 0.7782 0.220 Uiso 1 1 calc GR . . . .
H01I H 0.5097 -0.0698 0.7901 0.220 Uiso 1 1 calc GR . . . .


_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
Cl00 C00U 1.744(7) . ?
Cl1 C00W 1.750(7) . ?
O003 C00C 1.215(5) . ?
O004 H004 0.8200 . ?
O004 C00J 1.345(5) . ?
O005 H005 0.8200 . ?
O005 C00P 1.328(7) . ?
N006 H006 0.8600 . ?
N006 N00A 1.354(5) . ?
N006 C00C 1.354(5) . ?
O007 C00K 1.222(6) . ?
N008 N00D 1.358(5) . ?
N008 C00O 1.278(6) . ?
N009 C00Q 1.304(7) . ?
N009 C00Z 1.438(8) . ?
N009 C015 1.465(8) . ?
N00A C00G 1.273(5) . ?
O00B C00Q 1.203(6) . ?
C00C C00I 1.514(6) . ?
N00D H00D 0.8600 . ?
N00D C00K 1.358(6) . ?
C00E C00O 1.453(7) . ?
C00E C00P 1.425(8) . ?
C00E C00X 1.389(8) . ?
O00F C013 1.183(11) . ?
C00G H00G 0.9300 . ?
C00G C00M 1.438(6) . ?
N00H C013 1.274(8) . ?
N00H C014 1.476(11) . ?
N00H C016 1.463(11) . ?
C00I H00I 0.9800 . ?
C00I C00L 1.530(5) . ?
C00I C00N 1.533(7) . ?
C00J C00M 1.410(7) . ?
C00J C00U 1.390(7) . ?
C00K C00L 1.505(6) . ?
C00L H00L 0.9800 . ?
C00L C00R 1.534(7) . ?
C00M C00S 1.398(6) . ?
C00N H00A 0.9700 . ?
C00N H00B 0.9700 . ?
C00N C00T 1.518(7) . ?
C00O H00O 0.9300 . ?
C00P C00W 1.389(8) . ?
C00Q H00Q 0.9300 . ?
C00R H00C 0.9700 . ?
C00R H00E 0.9700 . ?
C00R C00Y 1.527(9) . ?
C00S H00S 0.9300 . ?
C00S C011 1.366(8) . ?
C00T H00F 0.9700 . ?
C00T H00H 0.9700 . ?
C00T C00Y 1.527(8) . ?
C00U C00V 1.363(9) . ?
C00V H00V 0.9300 . ?
C00V C011 1.386(10) . ?
C00W C010 1.372(10) . ?
C00X H00X 0.9300 . ?
C00X C012 1.387(10) . ?
C00Y H00J 0.9700 . ?
C00Y H00K 0.9700 . ?
C00Z H00M 0.9600 . ?
C00Z H00N 0.9600 . ?
C00Z H00P 0.9600 . ?
C010 H010 0.9300 . ?
C010 C012 1.359(11) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C015 H01A 0.9600 . ?
C015 H01B 0.9600 . ?
C015 H01C 0.9600 . ?
C016 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C016 H01I 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
C00J O004 H004 109.5 . . ?
C00P O005 H005 109.5 . . ?
N00A N006 H006 119.9 . . ?
N00A N006 C00C 120.1(3) . . ?
C00C N006 H006 119.9 . . ?
C00O N008 N00D 118.0(4) . . ?
C00Q N009 C00Z 121.3(5) . . ?
C00Q N009 C015 121.2(6) . . ?
C00Z N009 C015 117.4(6) . . ?
C00G N00A N006 119.5(4) . . ?
O003 C00C N006 122.6(4) . . ?
O003 C00C C00I 124.1(3) . . ?
N006 C00C C00I 113.3(3) . . ?
N008 N00D H00D 120.4 . . ?
N008 N00D C00K 119.2(4) . . ?
C00K N00D H00D 120.4 . . ?
C00P C00E C00O 120.8(4) . . ?
C00X C00E C00O 120.0(5) . . ?
C00X C00E C00P 119.1(5) . . ?
N00A C00G H00G 119.4 . . ?
N00A C00G C00M 121.2(4) . . ?
C00M C00G H00G 119.4 . . ?
C013 N00H C014 119.6(7) . . ?
C013 N00H C016 126.3(8) . . ?
C016 N00H C014 114.1(7) . . ?
C00C C00I H00I 108.0 . . ?
C00C C00I C00L 111.8(3) . . ?
C00C C00I C00N 110.5(4) . . ?
C00L C00I H00I 108.0 . . ?
C00L C00I C00N 110.3(3) . . ?
C00N C00I H00I 108.0 . . ?
O004 C00J C00M 122.3(4) . . ?
O004 C00J C00U 119.8(5) . . ?
C00U C00J C00M 117.9(4) . . ?
O007 C00K N00D 122.6(4) . . ?
O007 C00K C00L 123.5(4) . . ?
N00D C00K C00L 113.8(4) . . ?
C00I C00L H00L 108.3 . . ?
C00I C00L C00R 110.4(4) . . ?
C00K C00L C00I 111.2(3) . . ?
C00K C00L H00L 108.3 . . ?
C00K C00L C00R 110.4(4) . . ?
C00R C00L H00L 108.3 . . ?
C00J C00M C00G 120.8(4) . . ?
C00S C00M C00G 120.7(5) . . ?
C00S C00M C00J 118.5(4) . . ?
C00I C00N H00A 109.4 . . ?
C00I C00N H00B 109.4 . . ?
H00A C00N H00B 108.0 . . ?
C00T C00N C00I 111.3(5) . . ?
C00T C00N H00A 109.4 . . ?
C00T C00N H00B 109.4 . . ?
N008 C00O C00E 119.8(5) . . ?
N008 C00O H00O 120.1 . . ?
C00E C00O H00O 120.1 . . ?
O005 C00P C00E 122.9(5) . . ?
O005 C00P C00W 119.4(5) . . ?
C00W C00P C00E 117.7(5) . . ?
N009 C00Q H00Q 117.8 . . ?
O00B C00Q N009 124.4(5) . . ?
O00B C00Q H00Q 117.8 . . ?
C00L C00R H00C 109.4 . . ?
C00L C00R H00E 109.4 . . ?
H00C C00R H00E 108.0 . . ?
C00Y C00R C00L 111.0(5) . . ?
C00Y C00R H00C 109.4 . . ?
C00Y C00R H00E 109.4 . . ?
C00M C00S H00S 119.1 . . ?
C011 C00S C00M 121.8(6) . . ?
C011 C00S H00S 119.1 . . ?
C00N C00T H00F 109.7 . . ?
C00N C00T H00H 109.7 . . ?
C00N C00T C00Y 109.8(4) . . ?
H00F C00T H00H 108.2 . . ?
C00Y C00T H00F 109.7 . . ?
C00Y C00T H00H 109.7 . . ?
C00J C00U Cl00 117.9(5) . . ?
C00V C00U Cl00 119.2(5) . . ?
C00V C00U C00J 122.9(6) . . ?
C00U C00V H00V 120.5 . . ?
C00U C00V C011 119.0(5) . . ?
C011 C00V H00V 120.5 . . ?
C00P C00W Cl1 117.4(5) . . ?
C010 C00W Cl1 120.3(5) . . ?
C010 C00W C00P 122.2(6) . . ?
C00E C00X H00X 119.6 . . ?
C012 C00X C00E 120.7(6) . . ?
C012 C00X H00X 119.6 . . ?
C00R C00Y C00T 109.9(5) . . ?
C00R C00Y H00J 109.7 . . ?
C00R C00Y H00K 109.7 . . ?
C00T C00Y H00J 109.7 . . ?
C00T C00Y H00K 109.7 . . ?
H00J C00Y H00K 108.2 . . ?
N009 C00Z H00M 109.5 . . ?
N009 C00Z H00N 109.5 . . ?
N009 C00Z H00P 109.5 . . ?
H00M C00Z H00N 109.5 . . ?
H00M C00Z H00P 109.5 . . ?
H00N C00Z H00P 109.5 . . ?
C00W C010 H010 120.0 . . ?
C012 C010 C00W 119.9(6) . . ?
C012 C010 H010 120.0 . . ?
C00S C011 C00V 119.8(5) . . ?
C00S C011 H011 120.1 . . ?
C00V C011 H011 120.1 . . ?
C00X C012 H012 119.8 . . ?
C010 C012 C00X 120.4(6) . . ?
C010 C012 H012 119.8 . . ?
O00F C013 N00H 130.4(9) . . ?
O00F C013 H013 114.8 . . ?
N00H C013 H013 114.8 . . ?
N00H C014 H01D 109.5 . . ?
N00H C014 H01E 109.5 . . ?
N00H C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
N009 C015 H01A 109.5 . . ?
N009 C015 H01B 109.5 . . ?
N009 C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
N00H C016 H01G 109.5 . . ?
N00H C016 H01H 109.5 . . ?
N00H C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2018-12-04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.836
_oxdiff_exptl_absorpt_empirical_full_min 0.722
####################################################################### 
# 
# 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_181009_s4_wm
_database_code_depnum_ccdc_archive 'CCDC 1889113'
_audit_update_record             
;
2019-01-05 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2018-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H42 N6 O4'
_chemical_formula_sum            'C30 H42 N6 O4'
_chemical_formula_weight         550.69
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   20.730(2)
_cell_length_b                   4.8990(4)
_cell_length_c                   31.185(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.945(11)
_cell_angle_gamma                90
_cell_volume                     3013.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1582
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6320
_cell_measurement_theta_min      3.8740
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            6906
_diffrn_reflns_point_group_measured_fraction_full 0.753
_diffrn_reflns_point_group_measured_fraction_max 0.735
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.883
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -8.00   23.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega   15.00   84.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   57.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   60.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   57.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
  4 omega   30.00   84.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   57.0000   30.0000 54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0357216000
_diffrn_orient_matrix_UB_12      -0.0101772000
_diffrn_orient_matrix_UB_13      0.0052815000
_diffrn_orient_matrix_UB_21      -0.0027872000
_diffrn_orient_matrix_UB_22      0.0241407000
_diffrn_orient_matrix_UB_23      -0.0229196000
_diffrn_orient_matrix_UB_31      0.0029408000
_diffrn_orient_matrix_UB_32      0.1424659000
_diffrn_orient_matrix_UB_33      0.0042967000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.313
_reflns_Friedel_fraction_full    0.438
_reflns_Friedel_fraction_max     0.399
_reflns_number_gt                3146
_reflns_number_total             4512
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 663 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.2(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4512
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.007
_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)+(0.0543P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1A), C2(H2A)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4B,H4C), C5(H5A,H5B), C6(H6A,H6B), C15(H15A,H15B), C17(H17A,
 H17B), C27(H27A,H27B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4A), C8(H8), C11(H11), C13(H13), C14(H14), C20(H20), C23(H23),
 C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O1 O 0.01428(15) 0.9096(5) 0.40720(10) 0.0759(9) Uani 1 1 d . . . . .
O2 O 0.21014(14) 0.7875(7) 0.47152(9) 0.0727(8) Uani 1 1 d . . . . .
H2 H 0.1697 0.7589 0.4591 0.109 Uiso 1 1 calc GR . . . .
O3 O -0.02751(15) 0.3451(5) 0.29653(10) 0.0700(8) Uani 1 1 d . . . . .
O4 O 0.05115(14) 0.4207(6) 0.19045(9) 0.0721(8) Uani 1 1 d . . . . .
H4 H 0.0408 0.4426 0.2136 0.108 Uiso 1 1 calc GR . . . .
N1 N 0.03318(15) 0.4693(6) 0.42540(9) 0.0507(8) Uani 1 1 d . . . . .
H1 H 0.0177 0.3051 0.4229 0.061 Uiso 1 1 calc R . . . .
N2 N 0.09754(15) 0.5287(6) 0.45423(10) 0.0529(8) Uani 1 1 d . . . . .
N3 N 0.39212(19) 0.5366(11) 0.60075(12) 0.0890(14) Uani 1 1 d . . . . .
N4 N 0.00697(14) 0.7734(6) 0.28868(9) 0.0491(7) Uani 1 1 d . . . . .
H4A H 0.0082 0.9412 0.2970 0.059 Uiso 1 1 calc R . . . .
N5 N 0.04420(16) 0.6863(6) 0.26100(10) 0.0510(8) Uani 1 1 d . . . . .
N6 N 0.2150(2) 0.6857(13) 0.12060(18) 0.1107(17) Uani 1 1 d . . . . .
C1 C -0.07240(17) 0.5949(7) 0.37003(11) 0.0456(8) Uani 1 1 d . . . . .
H1A H -0.0758 0.3955 0.3679 0.055 Uiso 1 1 calc R . . . .
C2 C -0.08080(17) 0.7134(7) 0.32310(11) 0.0462(9) Uani 1 1 d . . . . .
H2A H -0.0732 0.9110 0.3259 0.055 Uiso 1 1 calc R . . . .
C3 C -0.1523(2) 0.6612(10) 0.29148(12) 0.0660(11) Uani 1 1 d . . . . .
H3A H -0.1573 0.7477 0.2627 0.079 Uiso 1 1 calc R . . . .
H3B H -0.1588 0.4664 0.2863 0.079 Uiso 1 1 calc R . . . .
C4 C -0.2066(2) 0.7702(12) 0.31049(15) 0.0784(13) Uani 1 1 d . . . . .
H4B H -0.2034 0.9676 0.3125 0.094 Uiso 1 1 calc R . . . .
H4C H -0.2510 0.7233 0.2903 0.094 Uiso 1 1 calc R . . . .
C5 C -0.1984(2) 0.6525(11) 0.35663(15) 0.0741(13) Uani 1 1 d . . . . .
H5A H -0.2067 0.4575 0.3540 0.089 Uiso 1 1 calc R . . . .
H5B H -0.2316 0.7341 0.3688 0.089 Uiso 1 1 calc R . . . .
C6 C -0.12790(19) 0.7043(10) 0.38850(13) 0.0634(11) Uani 1 1 d . . . . .
H6A H -0.1236 0.6177 0.4172 0.076 Uiso 1 1 calc R . . . .
H6B H -0.1216 0.8991 0.3937 0.076 Uiso 1 1 calc R . . . .
C7 C -0.0040(2) 0.6719(7) 0.40182(12) 0.0484(9) Uani 1 1 d . . . . .
C8 C 0.12571(19) 0.3568(8) 0.48507(12) 0.0557(10) Uani 1 1 d . . . . .
H8 H 0.1022 0.2012 0.4886 0.067 Uiso 1 1 calc R . . . .
C9 C 0.19314(19) 0.4011(8) 0.51427(12) 0.0527(10) Uani 1 1 d . . . . .
C10 C 0.23400(19) 0.6082(8) 0.50658(12) 0.0523(9) Uani 1 1 d . . . . .
C11 C 0.2995(2) 0.6467(10) 0.53382(13) 0.0653(12) Uani 1 1 d . . . . .
H11 H 0.3257 0.7829 0.5266 0.078 Uiso 1 1 calc R . . . .
C12 C 0.3278(2) 0.4861(10) 0.57212(14) 0.0653(11) Uani 1 1 d . . . . .
C13 C 0.2874(2) 0.2806(11) 0.58009(14) 0.0732(12) Uani 1 1 d . . . . .
H13 H 0.3042 0.1695 0.6053 0.088 Uiso 1 1 calc R . . . .
C14 C 0.2226(2) 0.2363(10) 0.55143(14) 0.0698(12) Uani 1 1 d . . . . .
H14 H 0.1977 0.0907 0.5573 0.084 Uiso 1 1 calc R . . . .
C15 C 0.4376(2) 0.7257(14) 0.58860(16) 0.0927(17) Uani 1 1 d . . . . .
H15A H 0.4689 0.8008 0.6159 0.111 Uiso 1 1 calc R . . . .
H15B H 0.4113 0.8755 0.5715 0.111 Uiso 1 1 calc R . . . .
C16 C 0.4768(3) 0.594(2) 0.5615(2) 0.153(3) Uani 1 1 d . . . . .
H16A H 0.4460 0.5258 0.5339 0.229 Uiso 1 1 calc GR . . . .
H16B H 0.5029 0.4458 0.5783 0.229 Uiso 1 1 calc GR . . . .
H16C H 0.5066 0.7257 0.5548 0.229 Uiso 1 1 calc GR . . . .
C17 C 0.4184(2) 0.3981(13) 0.64301(16) 0.0952(17) Uani 1 1 d . . . . .
H17A H 0.4676 0.4029 0.6522 0.114 Uiso 1 1 calc R . . . .
H17B H 0.4044 0.2083 0.6392 0.114 Uiso 1 1 calc R . . . .
C18 C 0.3948(3) 0.5220(17) 0.67909(16) 0.126(3) Uani 1 1 d . . . . .
H18A H 0.3473 0.5629 0.6673 0.188 Uiso 1 1 calc GR . . . .
H18B H 0.4196 0.6871 0.6895 0.188 Uiso 1 1 calc GR . . . .
H18C H 0.4022 0.3960 0.7037 0.188 Uiso 1 1 calc GR . . . .
C19 C -0.03091(19) 0.5910(7) 0.30214(11) 0.0463(8) Uani 1 1 d . . . . .
C20 C 0.0884(2) 0.8510(8) 0.25498(12) 0.0576(10) Uani 1 1 d . . . . .
H20 H 0.0980 1.0113 0.2717 0.069 Uiso 1 1 calc R . . . .
C21 C 0.12373(19) 0.7947(9) 0.22303(13) 0.0551(10) Uani 1 1 d . . . . .
C22 C 0.1026(2) 0.5906(9) 0.19072(13) 0.0569(10) Uani 1 1 d . . . . .
C23 C 0.1319(2) 0.5611(10) 0.15668(14) 0.0716(12) Uani 1 1 d . . . . .
H23 H 0.1151 0.4288 0.1347 0.086 Uiso 1 1 calc R . . . .
C24 C 0.1860(2) 0.7242(11) 0.15445(17) 0.0749(13) Uani 1 1 d . . . . .
C25 C 0.2092(2) 0.9214(12) 0.18787(18) 0.0836(15) Uani 1 1 d . . . . .
H25 H 0.2465 1.0285 0.1884 0.100 Uiso 1 1 calc R . . . .
C26 C 0.1773(2) 0.9585(10) 0.22018(16) 0.0785(13) Uani 1 1 d . . . . .
H26 H 0.1922 1.0987 0.2410 0.094 Uiso 1 1 calc R . . . .
C27 C 0.2693(3) 0.8606(17) 0.1158(2) 0.136(3) Uani 1 1 d . . . . .
H27A H 0.2668 1.0362 0.1296 0.163 Uiso 1 1 calc R . . . .
H27B H 0.2629 0.8912 0.0841 0.163 Uiso 1 1 calc R . . . .
C28 C 0.3372(3) 0.743(2) 0.1368(2) 0.163(4) Uani 1 1 d . . . . .
H28A H 0.3425 0.5832 0.1203 0.244 Uiso 1 1 calc GR . . . .
H28B H 0.3420 0.6935 0.1674 0.244 Uiso 1 1 calc GR . . . .
H28C H 0.3711 0.8747 0.1363 0.244 Uiso 1 1 calc GR . . . .
C29 C 0.1833(3) 0.5134(15) 0.0819(2) 0.121(2) Uani 1 1 d . . . . .
H29A H 0.1641 0.3541 0.0918 0.145 Uiso 1 1 calc R . . . .
H29B H 0.2177 0.4508 0.0690 0.145 Uiso 1 1 calc R . . . .
C30 C 0.1282(4) 0.659(2) 0.0459(2) 0.162(4) Uani 1 1 d . . . . .
H30A H 0.1087 0.5362 0.0213 0.243 Uiso 1 1 calc GR . . . .
H30B H 0.1472 0.8135 0.0351 0.243 Uiso 1 1 calc GR . . . .
H30C H 0.0937 0.7198 0.0583 0.243 Uiso 1 1 calc GR . . . .


_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 C7 1.220(4) . ?
O2 C10 1.370(5) . ?
O3 C19 1.222(4) . ?
O4 C22 1.351(5) . ?
N1 N2 1.391(4) . ?
N1 C7 1.331(5) . ?
N2 C8 1.276(4) . ?
N3 C12 1.379(5) . ?
N3 C15 1.452(7) . ?
N3 C17 1.432(6) . ?
N4 N5 1.391(4) . ?
N4 C19 1.340(4) . ?
N5 C20 1.278(5) . ?
N6 C24 1.379(6) . ?
N6 C27 1.459(8) . ?
N6 C29 1.454(8) . ?
C1 C2 1.533(4) . ?
C1 C6 1.533(5) . ?
C1 C7 1.506(5) . ?
C2 C3 1.529(5) . ?
C2 C19 1.508(5) . ?
C3 C4 1.520(5) . ?
C4 C5 1.510(5) . ?
C5 C6 1.514(6) . ?
C8 C9 1.430(5) . ?
C9 C10 1.389(5) . ?
C9 C14 1.390(5) . ?
C10 C11 1.375(5) . ?
C11 C12 1.399(6) . ?
C12 C13 1.380(6) . ?
C13 C14 1.383(6) . ?
C15 C16 1.488(7) . ?
C17 C18 1.488(7) . ?
C20 C21 1.433(5) . ?
C21 C22 1.391(6) . ?
C21 C26 1.396(6) . ?
C22 C23 1.384(5) . ?
C23 C24 1.396(6) . ?
C24 C25 1.393(7) . ?
C25 C26 1.377(6) . ?
C27 C28 1.474(8) . ?
C29 C30 1.511(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 N2 118.6(3) . . ?
C8 N2 N1 118.3(3) . . ?
C12 N3 C15 121.4(4) . . ?
C12 N3 C17 121.9(5) . . ?
C17 N3 C15 116.7(4) . . ?
C19 N4 N5 118.7(3) . . ?
C20 N5 N4 117.2(3) . . ?
C24 N6 C27 122.0(6) . . ?
C24 N6 C29 121.6(5) . . ?
C29 N6 C27 115.0(5) . . ?
C6 C1 C2 110.4(3) . . ?
C7 C1 C2 109.9(3) . . ?
C7 C1 C6 109.1(3) . . ?
C3 C2 C1 110.8(3) . . ?
C19 C2 C1 111.8(3) . . ?
C19 C2 C3 108.2(3) . . ?
C4 C3 C2 112.1(3) . . ?
C5 C4 C3 111.0(4) . . ?
C4 C5 C6 111.4(4) . . ?
C5 C6 C1 112.3(3) . . ?
O1 C7 N1 122.2(4) . . ?
O1 C7 C1 121.3(4) . . ?
N1 C7 C1 116.4(3) . . ?
N2 C8 C9 120.7(4) . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 C14 115.7(4) . . ?
C14 C9 C8 122.3(4) . . ?
O2 C10 C9 121.1(3) . . ?
O2 C10 C11 116.7(4) . . ?
C11 C10 C9 122.2(4) . . ?
C10 C11 C12 121.6(4) . . ?
N3 C12 C11 121.3(4) . . ?
N3 C12 C13 122.2(4) . . ?
C13 C12 C11 116.5(4) . . ?
C12 C13 C14 121.4(4) . . ?
C13 C14 C9 122.5(4) . . ?
N3 C15 C16 112.5(6) . . ?
N3 C17 C18 112.4(5) . . ?
O3 C19 N4 123.2(3) . . ?
O3 C19 C2 122.1(3) . . ?
N4 C19 C2 114.6(3) . . ?
N5 C20 C21 121.6(4) . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 C26 116.5(4) . . ?
C26 C21 C20 121.4(4) . . ?
O4 C22 C21 121.3(3) . . ?
O4 C22 C23 117.6(4) . . ?
C23 C22 C21 121.1(4) . . ?
C22 C23 C24 121.9(4) . . ?
N6 C24 C23 120.4(5) . . ?
N6 C24 C25 122.4(5) . . ?
C25 C24 C23 117.2(4) . . ?
C26 C25 C24 120.4(5) . . ?
C25 C26 C21 122.8(5) . . ?
N6 C27 C28 112.7(7) . . ?
N6 C29 C30 112.8(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
O2 C10 C11 C12 176.2(4) . . . . ?
O4 C22 C23 C24 -179.1(4) . . . . ?
N1 N2 C8 C9 177.0(3) . . . . ?
N2 N1 C7 O1 -5.7(5) . . . . ?
N2 N1 C7 C1 178.1(3) . . . . ?
N2 C8 C9 C10 -9.3(5) . . . . ?
N2 C8 C9 C14 172.3(4) . . . . ?
N3 C12 C13 C14 178.8(4) . . . . ?
N4 N5 C20 C21 -172.5(3) . . . . ?
N5 N4 C19 O3 10.3(5) . . . . ?
N5 N4 C19 C2 -167.1(3) . . . . ?
N5 C20 C21 C22 13.4(6) . . . . ?
N5 C20 C21 C26 -172.5(4) . . . . ?
N6 C24 C25 C26 177.9(5) . . . . ?
C1 C2 C3 C4 55.4(5) . . . . ?
C1 C2 C19 O3 56.9(5) . . . . ?
C1 C2 C19 N4 -125.6(3) . . . . ?
C2 C1 C6 C5 55.0(5) . . . . ?
C2 C1 C7 O1 54.4(5) . . . . ?
C2 C1 C7 N1 -129.4(3) . . . . ?
C2 C3 C4 C5 -55.7(5) . . . . ?
C3 C2 C19 O3 -65.3(5) . . . . ?
C3 C2 C19 N4 112.1(3) . . . . ?
C3 C4 C5 C6 55.3(5) . . . . ?
C4 C5 C6 C1 -55.7(5) . . . . ?
C6 C1 C2 C3 -54.1(4) . . . . ?
C6 C1 C2 C19 -174.9(3) . . . . ?
C6 C1 C7 O1 -66.8(5) . . . . ?
C6 C1 C7 N1 109.4(4) . . . . ?
C7 N1 N2 C8 161.8(3) . . . . ?
C7 C1 C2 C3 -174.6(3) . . . . ?
C7 C1 C2 C19 64.7(4) . . . . ?
C7 C1 C6 C5 175.9(4) . . . . ?
C8 C9 C10 O2 2.9(5) . . . . ?
C8 C9 C10 C11 -178.1(4) . . . . ?
C8 C9 C14 C13 -179.1(4) . . . . ?
C9 C10 C11 C12 -2.8(6) . . . . ?
C10 C9 C14 C13 2.4(6) . . . . ?
C10 C11 C12 N3 -176.1(4) . . . . ?
C10 C11 C12 C13 2.4(6) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C12 N3 C15 C16 -85.8(6) . . . . ?
C12 N3 C17 C18 -81.4(7) . . . . ?
C12 C13 C14 C9 -2.8(7) . . . . ?
C14 C9 C10 O2 -178.6(4) . . . . ?
C14 C9 C10 C11 0.4(5) . . . . ?
C15 N3 C12 C11 -10.8(7) . . . . ?
C15 N3 C12 C13 170.8(5) . . . . ?
C15 N3 C17 C18 101.0(6) . . . . ?
C17 N3 C12 C11 171.7(5) . . . . ?
C17 N3 C12 C13 -6.7(7) . . . . ?
C17 N3 C15 C16 91.8(6) . . . . ?
C19 N4 N5 C20 -168.4(3) . . . . ?
C19 C2 C3 C4 178.3(4) . . . . ?
C20 C21 C22 O4 -5.7(6) . . . . ?
C20 C21 C22 C23 171.9(4) . . . . ?
C20 C21 C26 C25 -175.4(4) . . . . ?
C21 C22 C23 C24 3.3(6) . . . . ?
C22 C21 C26 C25 -1.0(7) . . . . ?
C22 C23 C24 N6 178.7(4) . . . . ?
C22 C23 C24 C25 -0.5(7) . . . . ?
C23 C24 C25 C26 -2.9(7) . . . . ?
C24 N6 C27 C28 96.7(8) . . . . ?
C24 N6 C29 C30 82.2(7) . . . . ?
C24 C25 C26 C21 3.8(7) . . . . ?
C26 C21 C22 O4 180.0(4) . . . . ?
C26 C21 C22 C23 -2.5(6) . . . . ?
C27 N6 C24 C23 176.9(5) . . . . ?
C27 N6 C24 C25 -3.9(8) . . . . ?
C27 N6 C29 C30 -84.1(7) . . . . ?
C29 N6 C24 C23 11.6(7) . . . . ?
C29 N6 C24 C25 -169.3(5) . . . . ?
C29 N6 C27 C28 -97.1(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_180710_s2_wm
_database_code_depnum_ccdc_archive 'CCDC 1889114'
_audit_update_record             
;
2019-01-05 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2018-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H22 Cl2 N4 O4, C2 H6 O S, O2 S'
_chemical_formula_sum            'C24 H28 Cl2 N4 O7 S2'
_chemical_formula_weight         619.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3cl1
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'
S S 0.1246 0.1234 '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                   10.7942(8)
_cell_length_b                   11.0971(9)
_cell_length_c                   15.1654(9)
_cell_angle_alpha                95.790(6)
_cell_angle_beta                 104.335(6)
_cell_angle_gamma                114.902(8)
_cell_volume                     1552.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2470
_cell_measurement_theta_min      3.7090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13646
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.401
_diffrn_reflns_theta_min         2.979
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   22.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   19.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -41.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   77.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   19.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   20.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
  5 omega  -83.00   12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
  6 omega   58.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8419   57.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   -1.00   80.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       16.8419   38.0000 -180.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0192654000
_diffrn_orient_matrix_UB_12      0.0531525000
_diffrn_orient_matrix_UB_13      0.0066861000
_diffrn_orient_matrix_UB_21      0.0166645000
_diffrn_orient_matrix_UB_22      0.0023963000
_diffrn_orient_matrix_UB_23      0.0486217000
_diffrn_orient_matrix_UB_31      0.0721423000
_diffrn_orient_matrix_UB_32      0.0492056000
_diffrn_orient_matrix_UB_33      0.0074783000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4389
_reflns_number_total             7165
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.008
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.381
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.1115
_refine_ls_restrained_S_all      1.381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3510
_refine_ls_wR_factor_ref         0.3966
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(S37) = Uiso(S37A)
Uiso(O26) = Uiso(O3A)
3. Others
 Sof(S37A)=Sof(O3A)=1-FVAR(1)
 Sof(S37)=Sof(O26)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C4(H4A), C5(H5), C6(H6), C7(H7), C16(H16), C20(H20), C21(H21),
  C22(H22)
4.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
4.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.31253(15) 0.49965(17) 0.47203(14) 0.0765(5) Uani 1 1 d . . . . .
Cl2 Cl 0.12382(17) 1.41666(16) 0.10475(11) 0.0694(5) Uani 1 1 d . . . . .
O1 O -0.0639(4) 0.6129(4) 0.4069(3) 0.0574(9) Uani 1 1 d . . . . .
H1 H -0.0566 0.6798 0.3856 0.086 Uiso 1 1 calc GR . . . .
O2 O 0.1915(4) 0.6891(4) 0.2485(2) 0.0547(9) Uani 1 1 d . . . . .
O3 O 0.4441(4) 1.0301(4) 0.2476(3) 0.0631(10) Uani 1 1 d . . . . .
O4 O 0.2451(4) 1.2281(4) 0.1323(2) 0.0593(10) Uani 1 1 d . . . . .
H4 H 0.2777 1.1735 0.1373 0.089 Uiso 1 1 calc GR . . . .
N1 N 0.2100(4) 0.7402(4) 0.4310(3) 0.0441(9) Uani 1 1 d . . . . .
N2 N 0.3271(4) 0.7809(4) 0.4013(3) 0.0466(9) Uani 1 1 d . . . . .
H2 H 0.4122 0.8265 0.4413 0.056 Uiso 1 1 calc R . . . .
N3 N 0.3324(4) 0.9275(4) 0.0928(3) 0.0489(10) Uani 1 1 d . . . . .
H3 H 0.3156 0.8635 0.0476 0.059 Uiso 1 1 calc R . . . .
N4 N 0.2846(4) 1.0227(4) 0.0758(3) 0.0476(10) Uani 1 1 d . . . . .
C1 C -0.1340(5) 0.6005(5) 0.5435(4) 0.0519(12) Uani 1 1 d . . . . .
C2 C -0.0269(5) 0.6477(5) 0.5005(3) 0.0446(11) Uani 1 1 d . . . . .
C3 C 0.1142(5) 0.7283(5) 0.5583(3) 0.0452(11) Uani 1 1 d . . . . .
C4 C 0.1467(6) 0.7615(6) 0.6559(4) 0.0570(13) Uani 1 1 d . . . . .
H4A H 0.2418 0.8161 0.6938 0.068 Uiso 1 1 calc R . . . .
C5 C 0.0389(8) 0.7140(7) 0.6958(4) 0.0670(16) Uani 1 1 d . . . . .
H5 H 0.0604 0.7380 0.7603 0.080 Uiso 1 1 calc R . . . .
C6 C -0.1013(7) 0.6305(6) 0.6391(5) 0.0651(16) Uani 1 1 d . . . . .
H6 H -0.1741 0.5942 0.6657 0.078 Uiso 1 1 calc R . . . .
C7 C 0.2348(5) 0.7748(5) 0.5193(3) 0.0447(10) Uani 1 1 d . . . . .
H7 H 0.3288 0.8293 0.5590 0.054 Uiso 1 1 calc R . . . .
C8 C 0.3105(5) 0.7501(5) 0.3087(3) 0.0419(10) Uani 1 1 d . . . . .
C9 C 0.4515(5) 0.7902(5) 0.2894(3) 0.0435(10) Uani 1 1 d . . . . .
H9 H 0.5255 0.8745 0.3352 0.052 Uiso 1 1 calc R . . . .
C10 C 0.4387(5) 0.8167(5) 0.1905(4) 0.0453(11) Uani 1 1 d . . . . .
H10 H 0.3602 0.7348 0.1445 0.054 Uiso 1 1 calc R . . . .
C11 C 0.5821(6) 0.8479(6) 0.1701(5) 0.0617(14) Uani 1 1 d . . . . .
H11A H 0.5728 0.8624 0.1072 0.074 Uiso 1 1 calc R . . . .
H11B H 0.6595 0.9311 0.2136 0.074 Uiso 1 1 calc R . . . .
C12 C 0.6187(8) 0.7320(8) 0.1792(6) 0.082(2) Uani 1 1 d . . . . .
H12A H 0.7076 0.7528 0.1652 0.098 Uiso 1 1 calc R . . . .
H12B H 0.5425 0.6491 0.1347 0.098 Uiso 1 1 calc R . . . .
C13 C 0.6367(7) 0.7099(8) 0.2799(5) 0.079(2) Uani 1 1 d . . . . .
H13A H 0.6613 0.6358 0.2857 0.094 Uiso 1 1 calc R . . . .
H13B H 0.7143 0.7921 0.3243 0.094 Uiso 1 1 calc R . . . .
C14 C 0.4967(6) 0.6757(6) 0.3011(4) 0.0565(13) Uani 1 1 d . . . . .
H14A H 0.5091 0.6643 0.3648 0.068 Uiso 1 1 calc R . . . .
H14B H 0.4210 0.5902 0.2593 0.068 Uiso 1 1 calc R . . . .
C15 C 0.4063(5) 0.9357(5) 0.1819(3) 0.0444(10) Uani 1 1 d . . . . .
C16 C 0.2077(5) 1.0059(5) -0.0072(4) 0.0499(11) Uani 1 1 d . . . . .
H16 H 0.1916 0.9356 -0.0545 0.060 Uiso 1 1 calc R . . . .
C17 C 0.1442(5) 1.0977(5) -0.0284(3) 0.0453(11) Uani 1 1 d . . . . .
C18 C 0.1645(5) 1.2034(5) 0.0418(3) 0.0456(11) Uani 1 1 d . . . . .
C19 C 0.0992(5) 1.2846(5) 0.0180(4) 0.0494(11) Uani 1 1 d . . . . .
C20 C 0.0129(6) 1.2625(6) -0.0722(4) 0.0580(14) Uani 1 1 d . . . . .
H20 H -0.0318 1.3171 -0.0860 0.070 Uiso 1 1 calc R . . . .
C21 C -0.0072(6) 1.1594(6) -0.1418(4) 0.0608(14) Uani 1 1 d . . . . .
H21 H -0.0642 1.1447 -0.2029 0.073 Uiso 1 1 calc R . . . .
C22 C 0.0598(6) 1.0769(6) -0.1192(4) 0.0570(13) Uani 1 1 d . . . . .
H22 H 0.0473 1.0075 -0.1658 0.068 Uiso 1 1 calc R . . . .
S5 S 0.26942(15) 0.05239(15) 0.39394(11) 0.0630(5) Uani 1 1 d . . . . .
O0AA O 0.3823(4) 0.0780(4) 0.4826(3) 0.0719(12) Uani 1 1 d . . . . .
C23 C 0.1211(9) 0.0525(11) 0.4243(8) 0.113(3) Uani 1 1 d . . . . .
H23A H 0.0633 -0.0359 0.4330 0.169 Uiso 1 1 calc GR . . . .
H23B H 0.0638 0.0734 0.3750 0.169 Uiso 1 1 calc GR . . . .
H23C H 0.1560 0.1201 0.4812 0.169 Uiso 1 1 calc GR . . . .
C24 C 0.3193(9) 0.2044(8) 0.3527(6) 0.085(2) Uani 1 1 d . . . . .
H24A H 0.3346 0.2778 0.4003 0.127 Uiso 1 1 calc GR . . . .
H24B H 0.2437 0.1912 0.2976 0.127 Uiso 1 1 calc GR . . . .
H24C H 0.4066 0.2264 0.3378 0.127 Uiso 1 1 calc GR . . . .
O25 O 0.7166(7) 0.2454(7) 0.0735(5) 0.123(2) Uiso 1 1 d . . . . .
S37 S 0.7189(3) 0.3910(3) 0.0819(2) 0.0879(8) Uiso 0.652(3) 1 d . . P A 1
O26 O 0.8348(11) 0.4930(10) 0.1912(7) 0.116(3) Uiso 0.652(3) 1 d . . P A 1
S37A S 0.6255(7) 0.3128(6) 0.1027(4) 0.0879(8) Uiso 0.348(3) 1 d . . P A 2
O3A O 0.619(2) 0.3452(19) 0.2093(14) 0.116(3) Uiso 0.348(3) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.745(6) . ?
Cl2 C19 1.748(6) . ?
O1 C2 1.342(6) . ?
O2 C8 1.226(6) . ?
O3 C15 1.218(6) . ?
O4 C18 1.359(6) . ?
N1 N2 1.359(5) . ?
N1 C7 1.283(6) . ?
N2 C8 1.359(6) . ?
N3 N4 1.377(5) . ?
N3 C15 1.360(6) . ?
N4 C16 1.270(6) . ?
C1 C2 1.402(7) . ?
C1 C6 1.374(8) . ?
C2 C3 1.386(7) . ?
C3 C4 1.405(7) . ?
C3 C7 1.479(6) . ?
C4 C5 1.377(8) . ?
C5 C6 1.380(10) . ?
C8 C9 1.509(6) . ?
C9 C10 1.541(6) . ?
C9 C14 1.553(6) . ?
C10 C11 1.555(7) . ?
C10 C15 1.511(6) . ?
C11 C12 1.506(8) . ?
C12 C13 1.549(9) . ?
C13 C14 1.521(7) . ?
C16 C17 1.468(7) . ?
C17 C18 1.404(7) . ?
C17 C22 1.384(7) . ?
C18 C19 1.384(7) . ?
C19 C20 1.382(7) . ?
C20 C21 1.380(8) . ?
C21 C22 1.406(8) . ?
S5 O0AA 1.481(4) . ?
S5 C23 1.772(8) . ?
S5 C24 1.772(7) . ?
O25 S37 1.597(7) . ?
O25 S37A 1.578(9) . ?
S37 O26 1.730(11) . ?
S37A O3A 1.65(2) . ?

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
C7 N1 N2 116.6(4) . . ?
N1 N2 C8 120.4(4) . . ?
C15 N3 N4 119.4(4) . . ?
C16 N4 N3 117.3(4) . . ?
C2 C1 Cl1 118.1(4) . . ?
C6 C1 Cl1 120.0(4) . . ?
C6 C1 C2 121.8(5) . . ?
O1 C2 C1 119.6(5) . . ?
O1 C2 C3 123.0(4) . . ?
C3 C2 C1 117.4(5) . . ?
C2 C3 C4 120.6(5) . . ?
C2 C3 C7 120.9(4) . . ?
C4 C3 C7 118.3(5) . . ?
C5 C4 C3 120.5(6) . . ?
C4 C5 C6 119.2(6) . . ?
C1 C6 C5 120.3(5) . . ?
N1 C7 C3 120.1(4) . . ?
O2 C8 N2 122.4(4) . . ?
O2 C8 C9 124.2(4) . . ?
N2 C8 C9 113.2(4) . . ?
C8 C9 C10 110.9(4) . . ?
C8 C9 C14 109.2(4) . . ?
C10 C9 C14 110.9(4) . . ?
C9 C10 C11 109.7(4) . . ?
C15 C10 C9 110.6(4) . . ?
C15 C10 C11 109.5(4) . . ?
C12 C11 C10 110.9(4) . . ?
C11 C12 C13 109.9(5) . . ?
C14 C13 C12 109.6(5) . . ?
C13 C14 C9 111.2(4) . . ?
O3 C15 N3 123.5(4) . . ?
O3 C15 C10 123.6(4) . . ?
N3 C15 C10 112.9(4) . . ?
N4 C16 C17 119.9(5) . . ?
C18 C17 C16 121.3(4) . . ?
C22 C17 C16 118.9(5) . . ?
C22 C17 C18 119.7(5) . . ?
O4 C18 C17 122.4(4) . . ?
O4 C18 C19 118.8(5) . . ?
C19 C18 C17 118.8(4) . . ?
C18 C19 Cl2 119.2(4) . . ?
C20 C19 Cl2 119.2(4) . . ?
C20 C19 C18 121.6(5) . . ?
C21 C20 C19 120.1(5) . . ?
C20 C21 C22 119.1(5) . . ?
C17 C22 C21 120.7(6) . . ?
O0AA S5 C23 106.8(4) . . ?
O0AA S5 C24 108.6(3) . . ?
C23 S5 C24 97.3(4) . . ?
O25 S37 O26 108.4(4) . . ?
O25 S37A O3A 125.2(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_181017_s1_wm_s
_database_code_depnum_ccdc_archive 'CCDC 1889112'
_audit_update_record             
;
2019-01-05 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2018-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H42 N6 O4'
_chemical_formula_sum            'C30 H42 N6 O4'
_chemical_formula_weight         550.69
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   20.776(4)
_cell_length_b                   4.8989(6)
_cell_length_c                   31.193(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.04(2)
_cell_angle_gamma                90
_cell_volume                     3018.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1550
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.7760
_cell_measurement_theta_min      3.3550
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            7119
_diffrn_reflns_point_group_measured_fraction_full 0.787
_diffrn_reflns_point_group_measured_fraction_max 0.769
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         2.954
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -8.00   19.30   0.7000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   84.30   0.7000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   57.0000  -60.0000 119

#__ type_ start__ end____ width___ exp.time_
  3 omega   16.00   84.60   0.7000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   38.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   29.90   0.7000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   19.0000 -120.0000 57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0087021000
_diffrn_orient_matrix_UB_12      0.0028117000
_diffrn_orient_matrix_UB_13      -0.0238281000
_diffrn_orient_matrix_UB_21      -0.0341349000
_diffrn_orient_matrix_UB_22      0.0286091000
_diffrn_orient_matrix_UB_23      -0.0015255000
_diffrn_orient_matrix_UB_31      0.0070134000
_diffrn_orient_matrix_UB_32      0.1419584000
_diffrn_orient_matrix_UB_33      0.0007741000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.375
_reflns_Friedel_fraction_full    0.517
_reflns_Friedel_fraction_max     0.478
_reflns_number_gt                3188
_reflns_number_total             4728
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 766 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4728
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+0.2629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1443
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1A), C2(H2A)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4B,H4C), C5(H5A,H5B), C6(H6A,H6B), C15(H15A,H15B), C17(H17A,
 H17B), C27(H27A,H27B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C13(H13), C14(H14), C20(H20), C23(H23), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_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
O1 O 0.47254(16) 0.6884(5) 0.29647(11) 0.0702(9) Uani 1 1 d . . . . .
O2 O 0.55122(15) 0.6126(7) 0.19054(11) 0.0702(9) Uani 1 1 d . . . . .
H2 H 0.5374 0.5756 0.2118 0.105 Uiso 1 1 calc GR . . . .
O3 O 0.51457(16) 0.1231(6) 0.40732(12) 0.0757(10) Uani 1 1 d . . . . .
O4 O 0.71053(14) 0.2479(7) 0.47148(10) 0.0695(9) Uani 1 1 d . . . . .
H4 H 0.6704 0.2791 0.4586 0.104 Uiso 1 1 calc GR . . . .
N1 N 0.50740(18) 0.2611(8) 0.28890(11) 0.0492(8) Uani 1 1 d . . . . .
H1 H 0.5007(18) 0.100(9) 0.2931(12) 0.042(12) Uiso 1 1 d . . . . .
N2 N 0.54434(17) 0.3468(7) 0.26101(11) 0.0512(8) Uani 1 1 d . . . . .
N3 N 0.7145(3) 0.3476(13) 0.1207(2) 0.1091(18) Uani 1 1 d . . . . .
N4 N 0.53310(17) 0.5661(8) 0.42578(12) 0.0505(9) Uani 1 1 d . . . . .
H4A H 0.5229(18) 0.733(10) 0.4182(13) 0.052(12) Uiso 1 1 d . . . . .
N5 N 0.59743(17) 0.5066(6) 0.45436(12) 0.0525(9) Uani 1 1 d . . . . .
N6 N 0.8918(2) 0.4959(11) 0.60080(14) 0.0839(14) Uani 1 1 d . . . . .
C1 C 0.41960(19) 0.3207(8) 0.32309(13) 0.0472(10) Uani 1 1 d . . . . .
H1A H 0.4270 0.1231 0.3259 0.057 Uiso 1 1 calc R . . . .
C2 C 0.42816(18) 0.4385(8) 0.36981(13) 0.0460(9) Uani 1 1 d . . . . .
H2A H 0.4247 0.6378 0.3676 0.055 Uiso 1 1 calc R . . . .
C3 C 0.3727(2) 0.3294(10) 0.38856(15) 0.0617(12) Uani 1 1 d . . . . .
H3A H 0.3789 0.1346 0.3938 0.074 Uiso 1 1 calc R . . . .
H3B H 0.3773 0.4163 0.4173 0.074 Uiso 1 1 calc R . . . .
C4 C 0.3022(2) 0.3822(12) 0.35665(17) 0.0753(14) Uani 1 1 d . . . . .
H4B H 0.2690 0.3018 0.3689 0.090 Uiso 1 1 calc R . . . .
H4C H 0.2941 0.5774 0.3540 0.090 Uiso 1 1 calc R . . . .
C5 C 0.2936(2) 0.2629(13) 0.31039(17) 0.0790(15) Uani 1 1 d . . . . .
H5A H 0.2492 0.3092 0.2902 0.095 Uiso 1 1 calc R . . . .
H5B H 0.2970 0.0656 0.3125 0.095 Uiso 1 1 calc R . . . .
C6 C 0.3479(2) 0.3736(10) 0.29135(15) 0.0657(12) Uani 1 1 d . . . . .
H6A H 0.3414 0.5685 0.2864 0.079 Uiso 1 1 calc R . . . .
H6B H 0.3430 0.2880 0.2625 0.079 Uiso 1 1 calc R . . . .
C7 C 0.4693(2) 0.4417(8) 0.30226(13) 0.0459(9) Uani 1 1 d . . . . .
C8 C 0.5887(2) 0.1812(9) 0.25506(14) 0.0562(11) Uani 1 1 d . . . . .
H8 H 0.5984 0.0212 0.2719 0.067 Uiso 1 1 calc R . . . .
C9 C 0.6236(2) 0.2382(10) 0.22298(14) 0.0534(10) Uani 1 1 d . . . . .
C10 C 0.6023(2) 0.4408(9) 0.19057(15) 0.0553(11) Uani 1 1 d . . . . .
C11 C 0.6316(2) 0.4724(11) 0.15683(17) 0.0706(14) Uani 1 1 d . . . . .
H11 H 0.6151 0.6060 0.1350 0.085 Uiso 1 1 calc R . . . .
C12 C 0.6856(3) 0.3080(12) 0.15471(19) 0.0740(14) Uani 1 1 d . . . . .
C13 C 0.7088(2) 0.1138(12) 0.1877(2) 0.0845(17) Uani 1 1 d . . . . .
H13 H 0.7459 0.0069 0.1880 0.101 Uiso 1 1 calc R . . . .
C14 C 0.6777(3) 0.0762(11) 0.22015(19) 0.0776(14) Uani 1 1 d . . . . .
H14 H 0.6932 -0.0627 0.2412 0.093 Uiso 1 1 calc R . . . .
C15 C 0.6826(4) 0.5205(16) 0.0819(3) 0.118(2) Uani 1 1 d . . . . .
H15A H 0.7169 0.5855 0.0692 0.142 Uiso 1 1 calc R . . . .
H15B H 0.6629 0.6783 0.0918 0.142 Uiso 1 1 calc R . . . .
C16 C 0.6285(4) 0.373(2) 0.0459(2) 0.153(3) Uani 1 1 d . . . . .
H16A H 0.6091 0.4947 0.0212 0.230 Uiso 1 1 calc GR . . . .
H16B H 0.5939 0.3120 0.0582 0.230 Uiso 1 1 calc GR . . . .
H16C H 0.6479 0.2188 0.0356 0.230 Uiso 1 1 calc GR . . . .
C17 C 0.7686(4) 0.1774(17) 0.1159(3) 0.134(3) Uani 1 1 d . . . . .
H17A H 0.7621 0.1497 0.0840 0.161 Uiso 1 1 calc R . . . .
H17B H 0.7658 0.0004 0.1291 0.161 Uiso 1 1 calc R . . . .
C18 C 0.8364(3) 0.289(2) 0.1368(3) 0.158(4) Uani 1 1 d . . . . .
H18A H 0.8402 0.4620 0.1234 0.237 Uiso 1 1 calc GR . . . .
H18B H 0.8695 0.1651 0.1322 0.237 Uiso 1 1 calc GR . . . .
H18C H 0.8439 0.3121 0.1685 0.237 Uiso 1 1 calc GR . . . .
C19 C 0.4962(2) 0.3632(8) 0.40184(14) 0.0483(10) Uani 1 1 d . . . . .
C20 C 0.6257(2) 0.6783(9) 0.48502(14) 0.0549(11) Uani 1 1 d . . . . .
H20 H 0.6026 0.8351 0.4884 0.066 Uiso 1 1 calc R . . . .
C21 C 0.6933(2) 0.6308(8) 0.51436(13) 0.0509(10) Uani 1 1 d . . . . .
C22 C 0.7341(2) 0.4246(9) 0.50621(14) 0.0516(10) Uani 1 1 d . . . . .
C23 C 0.7991(2) 0.3856(10) 0.53385(14) 0.0616(12) Uani 1 1 d . . . . .
H23 H 0.8252 0.2477 0.5270 0.074 Uiso 1 1 calc R . . . .
C24 C 0.8274(2) 0.5477(11) 0.57207(15) 0.0624(12) Uani 1 1 d . . . . .
C25 C 0.7873(2) 0.7545(11) 0.58039(16) 0.0721(13) Uani 1 1 d . . . . .
H25 H 0.8041 0.8659 0.6055 0.087 Uiso 1 1 calc R . . . .
C26 C 0.7226(2) 0.7962(10) 0.55164(16) 0.0683(13) Uani 1 1 d . . . . .
H26 H 0.6976 0.9410 0.5574 0.082 Uiso 1 1 calc R . . . .
C27 C 0.9379(2) 0.3092(14) 0.58862(18) 0.0904(18) Uani 1 1 d . . . . .
H27A H 0.9120 0.1584 0.5716 0.108 Uiso 1 1 calc R . . . .
H27B H 0.9693 0.2349 0.6159 0.108 Uiso 1 1 calc R . . . .
C28 C 0.9767(3) 0.440(2) 0.5617(3) 0.146(3) Uani 1 1 d . . . . .
H28A H 0.9459 0.5190 0.5350 0.219 Uiso 1 1 calc GR . . . .
H28B H 1.0041 0.3050 0.5532 0.219 Uiso 1 1 calc GR . . . .
H28C H 1.0052 0.5796 0.5792 0.219 Uiso 1 1 calc GR . . . .
C29 C 0.9182(2) 0.6356(14) 0.64327(18) 0.0944(19) Uani 1 1 d . . . . .
H29A H 0.9044 0.8255 0.6393 0.113 Uiso 1 1 calc R . . . .
H29B H 0.9672 0.6301 0.6525 0.113 Uiso 1 1 calc R . . . .
C30 C 0.8944(3) 0.5139(19) 0.67960(19) 0.125(3) Uani 1 1 d . . . . .
H30A H 0.8462 0.5331 0.6718 0.187 Uiso 1 1 calc GR . . . .
H30B H 0.9157 0.6065 0.7075 0.187 Uiso 1 1 calc GR . . . .
H30C H 0.9062 0.3238 0.6828 0.187 Uiso 1 1 calc GR . . . .


_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 C7 1.227(4) . ?
O2 C10 1.354(5) . ?
O3 C19 1.232(4) . ?
O4 C22 1.354(5) . ?
N1 N2 1.391(4) . ?
N1 C7 1.336(5) . ?
N2 C8 1.284(5) . ?
N3 C12 1.386(7) . ?
N3 C15 1.457(9) . ?
N3 C17 1.444(8) . ?
N4 N5 1.389(4) . ?
N4 C19 1.334(5) . ?
N5 C20 1.272(5) . ?
N6 C24 1.385(5) . ?
N6 C27 1.456(7) . ?
N6 C29 1.440(7) . ?
C1 C2 1.526(5) . ?
C1 C6 1.534(5) . ?
C1 C7 1.503(5) . ?
C2 C3 1.540(5) . ?
C2 C19 1.502(5) . ?
C3 C4 1.517(6) . ?
C4 C5 1.516(6) . ?
C5 C6 1.528(6) . ?
C8 C9 1.433(5) . ?
C9 C10 1.388(6) . ?
C9 C14 1.401(6) . ?
C10 C11 1.378(6) . ?
C11 C12 1.399(7) . ?
C12 C13 1.375(8) . ?
C13 C14 1.370(7) . ?
C15 C16 1.505(9) . ?
C17 C18 1.461(8) . ?
C20 C21 1.437(5) . ?
C21 C22 1.392(6) . ?
C21 C26 1.393(6) . ?
C22 C23 1.373(5) . ?
C23 C24 1.401(6) . ?
C24 C25 1.385(7) . ?
C25 C26 1.380(6) . ?
C27 C28 1.478(8) . ?
C29 C30 1.493(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 N2 119.3(4) . . ?
C8 N2 N1 117.4(4) . . ?
C12 N3 C15 121.6(5) . . ?
C12 N3 C17 122.3(7) . . ?
C17 N3 C15 114.7(6) . . ?
C19 N4 N5 118.4(3) . . ?
C20 N5 N4 118.2(3) . . ?
C24 N6 C27 121.9(4) . . ?
C24 N6 C29 121.6(5) . . ?
C29 N6 C27 116.5(4) . . ?
C2 C1 C6 110.8(3) . . ?
C7 C1 C2 111.8(3) . . ?
C7 C1 C6 108.3(3) . . ?
C1 C2 C3 110.6(3) . . ?
C19 C2 C1 110.5(3) . . ?
C19 C2 C3 108.8(3) . . ?
C4 C3 C2 112.1(4) . . ?
C5 C4 C3 111.3(4) . . ?
C4 C5 C6 110.5(4) . . ?
C5 C6 C1 112.0(4) . . ?
O1 C7 N1 122.8(4) . . ?
O1 C7 C1 121.9(4) . . ?
N1 C7 C1 115.2(3) . . ?
N2 C8 C9 121.3(4) . . ?
C10 C9 C8 122.1(4) . . ?
C10 C9 C14 116.1(4) . . ?
C14 C9 C8 121.5(4) . . ?
O2 C10 C9 121.2(4) . . ?
O2 C10 C11 117.5(4) . . ?
C11 C10 C9 121.4(4) . . ?
C10 C11 C12 121.4(5) . . ?
N3 C12 C11 120.0(6) . . ?
C13 C12 N3 122.4(6) . . ?
C13 C12 C11 117.6(5) . . ?
C14 C13 C12 120.7(5) . . ?
C13 C14 C9 122.7(5) . . ?
N3 C15 C16 112.5(7) . . ?
N3 C17 C18 114.3(7) . . ?
O3 C19 N4 122.3(4) . . ?
O3 C19 C2 120.9(4) . . ?
N4 C19 C2 116.7(3) . . ?
N5 C20 C21 120.3(4) . . ?
C22 C21 C20 122.1(4) . . ?
C22 C21 C26 116.1(4) . . ?
C26 C21 C20 121.8(4) . . ?
O4 C22 C21 121.3(4) . . ?
O4 C22 C23 117.1(4) . . ?
C23 C22 C21 121.6(4) . . ?
C22 C23 C24 121.8(4) . . ?
N6 C24 C23 120.8(5) . . ?
N6 C24 C25 122.0(5) . . ?
C25 C24 C23 117.2(4) . . ?
C26 C25 C24 120.4(4) . . ?
C25 C26 C21 122.9(4) . . ?
N6 C27 C28 113.3(6) . . ?
N6 C29 C30 112.8(5) . . ?

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
O2 C10 C11 C12 178.7(4) . . . . ?
O4 C22 C23 C24 -176.7(4) . . . . ?
N1 N2 C8 C9 172.8(3) . . . . ?
N2 N1 C7 O1 -10.7(6) . . . . ?
N2 N1 C7 C1 166.6(3) . . . . ?
N2 C8 C9 C10 -13.5(6) . . . . ?
N2 C8 C9 C14 172.1(4) . . . . ?
N3 C12 C13 C14 -178.3(5) . . . . ?
N4 N5 C20 C21 -177.7(3) . . . . ?
N5 N4 C19 O3 6.8(6) . . . . ?
N5 N4 C19 C2 -177.4(3) . . . . ?
N5 C20 C21 C22 10.7(6) . . . . ?
N5 C20 C21 C26 -172.0(4) . . . . ?
N6 C24 C25 C26 -178.4(5) . . . . ?
C1 C2 C3 C4 -55.0(5) . . . . ?
C1 C2 C19 O3 -54.3(5) . . . . ?
C1 C2 C19 N4 129.8(4) . . . . ?
C2 C1 C6 C5 -55.7(5) . . . . ?
C2 C1 C7 O1 -57.5(5) . . . . ?
C2 C1 C7 N1 125.3(4) . . . . ?
C2 C3 C4 C5 55.9(6) . . . . ?
C3 C2 C19 O3 67.3(5) . . . . ?
C3 C2 C19 N4 -108.6(4) . . . . ?
C3 C4 C5 C6 -55.7(6) . . . . ?
C4 C5 C6 C1 56.0(6) . . . . ?
C6 C1 C2 C3 54.2(4) . . . . ?
C6 C1 C2 C19 174.7(3) . . . . ?
C6 C1 C7 O1 64.9(5) . . . . ?
C6 C1 C7 N1 -112.3(4) . . . . ?
C7 N1 N2 C8 168.6(4) . . . . ?
C7 C1 C2 C3 175.1(3) . . . . ?
C7 C1 C2 C19 -64.3(4) . . . . ?
C7 C1 C6 C5 -178.7(4) . . . . ?
C8 C9 C10 O2 6.5(6) . . . . ?
C8 C9 C10 C11 -172.5(4) . . . . ?
C8 C9 C14 C13 175.1(5) . . . . ?
C9 C10 C11 C12 -2.3(7) . . . . ?
C10 C9 C14 C13 0.5(7) . . . . ?
C10 C11 C12 N3 -179.1(4) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C11 C12 C13 C14 2.9(8) . . . . ?
C12 N3 C15 C16 -82.9(7) . . . . ?
C12 N3 C17 C18 -95.6(8) . . . . ?
C12 C13 C14 C9 -3.1(8) . . . . ?
C14 C9 C10 O2 -178.8(4) . . . . ?
C14 C9 C10 C11 2.2(6) . . . . ?
C15 N3 C12 C11 -11.7(8) . . . . ?
C15 N3 C12 C13 169.5(6) . . . . ?
C15 N3 C17 C18 97.6(8) . . . . ?
C17 N3 C12 C11 -177.6(5) . . . . ?
C17 N3 C12 C13 3.6(8) . . . . ?
C17 N3 C15 C16 84.0(7) . . . . ?
C19 N4 N5 C20 -162.7(4) . . . . ?
C19 C2 C3 C4 -176.5(4) . . . . ?
C20 C21 C22 O4 -3.9(6) . . . . ?
C20 C21 C22 C23 178.4(4) . . . . ?
C20 C21 C26 C25 179.8(4) . . . . ?
C21 C22 C23 C24 1.1(6) . . . . ?
C22 C21 C26 C25 -2.7(6) . . . . ?
C22 C23 C24 N6 176.6(4) . . . . ?
C22 C23 C24 C25 -1.4(7) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C24 N6 C27 C28 85.1(6) . . . . ?
C24 N6 C29 C30 81.3(7) . . . . ?
C24 C25 C26 C21 2.5(7) . . . . ?
C26 C21 C22 O4 178.6(4) . . . . ?
C26 C21 C22 C23 0.9(6) . . . . ?
C27 N6 C24 C23 12.0(7) . . . . ?
C27 N6 C24 C25 -170.0(5) . . . . ?
C27 N6 C29 C30 -102.1(6) . . . . ?
C29 N6 C24 C23 -171.5(5) . . . . ?
C29 N6 C24 C25 6.5(7) . . . . ?
C29 N6 C27 C28 -91.6(6) . . . . ?

_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 
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data_zxg-wm-5_sq
_database_code_depnum_ccdc_archive 'CCDC 1900302'
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.67(C22 H22 Cl2 N4 O4), 0.33(C22 H21 Cl2 N4 O4), 0.17(C2 H6 O), 0.17(H2 O)'
_chemical_formula_sum            'C22.33 H23 Cl2 N4 O4.33'
_chemical_formula_weight         487.68
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.6849(3)
_cell_length_b                   17.9849(6)
_cell_length_c                   20.2503(5)
_cell_angle_alpha                91.331(2)
_cell_angle_beta                 97.757(2)
_cell_angle_gamma                93.114(3)
_cell_volume                     3848.3(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    13859
_cell_measurement_temperature    291.9(4)
_cell_measurement_theta_max      72.8180
_cell_measurement_theta_min      4.4160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40048
_diffrn_reflns_point_group_measured_fraction_full 0.675
_diffrn_reflns_point_group_measured_fraction_max 0.651
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.207
_diffrn_reflns_theta_min         4.183
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -19.00   1.00    1.04    --  -36.04 -57.00-150.00   84
  2  ω    -55.00  33.00   1.00    1.04    --  -36.04  38.00   0.00   88
  3  ω      9.00 104.00   1.00    1.04    --   36.04  77.00-180.00   95
  4  ω     17.00 105.00   1.00    1.04    --   36.04  38.00 -60.00   88
  5  ω     19.00 103.00   1.00    1.04    --   36.04  57.00  60.00   84
  6  ω    -31.00  53.00   1.00    1.04    --   36.04 -57.00 120.00   84
  7  ω      1.00  75.00   1.00    1.04    --   36.04 -99.00 -30.00   74
  8  ω     23.00  89.00   1.00    1.04    --   36.04-125.00-150.00   66
  9  ω      1.00  75.00   1.00    1.04    --   36.04 -99.00  90.00   74
 10  ω     39.00 115.00   1.00    4.16    --  108.71-111.00  90.00   76
 11  ω     40.00 126.00   1.00    4.16    --  108.71 -45.00  60.00   86
 12  ω     91.00 176.00   1.00    4.16    --  108.71  61.00   0.00   85
 13  ω     39.00 178.00   1.00    4.16    --  108.71   0.00  60.00  139
 14  ω     40.00 126.00   1.00    4.16    --  108.71 -45.00 150.00   86
 15  ω     40.00 126.00   1.00    4.16    --  108.71 -45.00 -90.00   86
 16  ω     42.00 127.00   1.00    4.16    --  108.71 -61.00   0.00   85
 17  ω     39.00 109.00   1.00    4.16    --  108.71 -94.00   0.00   70
 18  ω     39.00 130.00   1.00    4.16    --  108.71 -30.00   0.00   91
 19  ω     57.00 151.00   1.00    4.16    --  108.71 178.00   0.00   94
 20  ω     91.00 177.00   1.00    4.16    --  108.71  45.00  60.00   86
 21  ω     91.00 176.00   1.00    4.16    --  108.71  61.00  90.00   85
 22  ω     41.00 135.00   1.00    4.16    --  108.71 -77.00 120.00   94
 23  ω     39.00 109.00   1.00    4.16    --  108.71 -94.00-180.00   70
 24  ω     39.00 115.00   1.00    4.16    --  108.71-111.00 -30.00   76
 25  ω      9.00 104.00   1.00    1.04    --   36.04  77.00  90.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0538832000
_diffrn_orient_matrix_UB_12      0.0809907000
_diffrn_orient_matrix_UB_13      0.0131110000
_diffrn_orient_matrix_UB_21      0.1351320000
_diffrn_orient_matrix_UB_22      -0.0261923000
_diffrn_orient_matrix_UB_23      0.0010276000
_diffrn_orient_matrix_UB_31      -0.0090206000
_diffrn_orient_matrix_UB_32      0.0109839000
_diffrn_orient_matrix_UB_33      -0.0756811000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.331
_reflns_Friedel_fraction_full    0.350
_reflns_Friedel_fraction_max     0.324
_reflns_number_gt                18339
_reflns_number_total             20115
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 4246 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1782
_refine_ls_number_reflns         20115
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0881P)²+0.3031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O03D(H1AA,H)
2.b Ternary CH refined with riding coordinates:
 C021(H021), C025(H025), C02D(H02D), C02F(H02F), C02I(H02I), C02J(H02J),
 C02O(H02O), C02Q(H02Q), C02S(H02S), C035(H035), C042(H042), C04I(H04I)
2.c Secondary CH2 refined with riding coordinates:
 C038(H03F,H03G), C03B(H03O,H03R), C03E(H03H,H03J), C03F(H03A,H03B), C03G(H03T,
 H03U), C03N(H03C,H03D), C03O(H03Y,HA), C03T(H03K,H03L), C03V(H03M,H03N),
 C03W(H03,HB), C045(H04Z,HC), C048(H04J,H04K), C04K(H04A,H04B), C04P(H04T,H04U),
  C04R(H0AA,HD), C04U(H04V,H04W), C04V(H04F,H04H), C04W(H04C,H04D), C051(H05I,
 H05J), C052(H05A,H05B), C057(H05Q,H05R), C05A(H05K,H05L), C05D(H05D,H05E),
 C05H(H05O,H05P), C05K(H05F,H05G)
2.d Aromatic/amide H refined with riding coordinates:
 N00M(H00M), N00X(H00X), N013(H013), N014(H014), N016(H016), N017(H017),
 N01H(H01H), N01I(H01I), N01M(H01M), N01N(H01N), N027(H027), C02C(H02C),
 C02L(H02L), C02M(H02M), C02R(H02R), C02T(H02T), C02W(H02W), C02X(H02X),
 C02Y(H02Y), C02Z(H02Z), C03A(H03E), C03C(H03X), C03I(H03I), C03J(H03V),
 C03K(H03W), C03P(H03P), C03Q(H03Q), C03S(H03S), C03Z(H03Z), C040(H040),
 C044(H044), C046(H046), C047(H047), C049(H049), C04A(H04L), C04B(H04P),
 C04C(H04M), C04E(H04E), C04G(H04G), C04H(H04O), C04J(H04R), C04N(H04N),
 C04O(H04), C04Q(H04Q), C04S(H04S), C04X(H04X), C04Y(H04Y), C050(H050),
 C053(H053), C055(H055), C058(H058), C059(H059), C05B(H05M), C05C(H05C),
 C05E(H05S), C05F(H05H), C05G(H05N), C05I(H05T)
2.e Idealised Me refined as rotating group:
 C054(H05U,H05V,H05W)
2.f Idealised tetrahedral OH refined as rotating group:
 O00F(H00F), O00G(H00G), O00J(H00J), O00L(H00L), O00Q(H00Q), O00R(H00R),
 O00Y(H00Y), O010(H010), O011(H011), O019(H019), O01C(H01C), O01E(H01E),
 O01T(H01T)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cl01 Cl 0.18866(11) 0.48594(8) 1.06421(7) 0.0721(3) Uani 1 1 d . . . . .
Cl02 Cl 0.88080(11) 0.49973(7) 0.18655(9) 0.0764(4) Uani 1 1 d . . . . .
Cl03 Cl 0.56491(15) 1.15788(9) 1.20685(8) 0.0818(4) Uani 1 1 d . . . . .
Cl04 Cl 0.51496(16) -0.20082(8) -0.06359(7) 0.0797(4) Uani 1 1 d . . . . .
Cl05 Cl 0.47156(15) 1.20130(8) 0.83691(8) 0.0816(4) Uani 1 1 d . . . . .
Cl06 Cl 0.74515(16) 0.47534(11) -0.19088(9) 0.0909(4) Uani 1 1 d . . . . .
Cl07 Cl 0.14059(17) 0.51449(13) 0.69239(8) 0.1053(6) Uani 1 1 d . . . . .
Cl08 Cl 0.84959(16) 0.06328(14) 0.53697(9) 0.1023(6) Uani 1 1 d . . . . .
Cl09 Cl 0.2645(2) 1.05011(13) 0.61104(10) 0.1082(6) Uani 1 1 d . . . . .
Cl0A Cl 0.5907(2) 0.68971(11) 0.42322(9) 0.1032(6) Uani 1 1 d . . . . .
Cl0B Cl 0.4813(3) -0.18724(11) 0.30082(8) 0.1335(10) Uani 1 1 d . . . . .
Cl0C Cl 0.5398(3) 0.32949(11) 0.46597(12) 0.1335(9) Uani 1 1 d . . . . .
O00D O 0.3016(3) 0.30811(17) 0.11939(16) 0.0533(7) Uani 1 1 d . . . . .
O00E O 0.7454(3) 0.68359(19) 1.01242(16) 0.0589(7) Uani 1 1 d . . . . .
O00F O 0.4400(3) 0.5574(2) 1.06508(17) 0.0633(8) Uani 1 1 d . . . . .
H00F H 0.5137 0.5739 1.0680 0.095 Uiso 1 1 calc GR . . . .
O00G O 0.6129(3) 1.06616(17) 0.83578(16) 0.0572(7) Uani 1 1 d . . . . .
H00G H 0.6500 1.0279 0.8322 0.086 Uiso 1 1 calc GR . . . .
O00H O 0.2182(3) 0.13709(18) 0.23322(15) 0.0583(7) Uani 1 1 d . . . . .
O00I O 0.8123(3) 0.88162(18) 0.88315(15) 0.0584(7) Uani 1 1 d . . . . .
O00J O 0.6898(3) 1.03672(19) 1.15135(16) 0.0602(7) Uani 1 1 d . . . . .
H00J H 0.7219 1.0021 1.1341 0.090 Uiso 1 1 calc GR . . . .
O00K O 0.7111(3) 0.69240(19) 0.75637(15) 0.0553(7) Uani 1 1 d . . . . .
O00L O 0.6378(3) 0.4174(2) 0.18184(18) 0.0617(8) Uani 1 1 d . . . . .
H00L H 0.5815 0.3851 0.1845 0.093 Uiso 1 1 calc GR . . . .
N00M N 0.2993(3) 0.1724(2) 0.37277(18) 0.0522(8) Uani 1 1 d . . . . .
H00M H 0.2759 0.1700 0.3304 0.063 Uiso 1 1 calc R . . . .
O00N O 0.2151(4) 0.3705(2) 0.35549(19) 0.0695(9) Uani 1 1 d . . . . .
O00O O 0.8547(4) 0.8578(2) 1.13230(17) 0.0705(9) Uani 1 1 d . . . . .
O00P O 0.7694(3) 0.8487(2) 0.63384(16) 0.0666(9) Uani 1 1 d . . . . .
O00Q O 0.5267(3) 0.4041(2) -0.14296(18) 0.0675(8) Uani 1 1 d . . . . .
H00Q H 0.4667 0.3838 -0.1277 0.101 Uiso 1 1 calc GR . . . .
O00R O 0.3713(4) -0.0687(2) -0.06549(16) 0.0671(9) Uani 1 1 d . . . . .
H00R H 0.3355 -0.0295 -0.0676 0.101 Uiso 1 1 calc GR . . . .
O00S O 0.2534(3) 0.2108(2) 0.47313(17) 0.0669(8) Uani 1 1 d . . . . .
N00T N 0.5610(3) 0.63293(18) 0.83940(17) 0.0435(7) Uani 1 1 d . . . . .
N00U N 0.2258(3) 0.09311(18) 0.12887(17) 0.0458(7) Uani 1 1 d . . . . .
N00V N 0.4126(3) 0.1442(2) 0.39859(19) 0.0524(8) Uani 1 1 d . . . . .
N00W N 0.2890(3) 0.03286(18) 0.15274(17) 0.0445(7) Uani 1 1 d . . . . .
N00X N 0.6768(3) 0.66780(18) 0.86150(17) 0.0421(6) Uani 1 1 d . . . . .
H00X H 0.7042 0.6720 0.9034 0.050 Uiso 1 1 calc R . . . .
O00Y O 0.3482(4) -0.0594(2) 0.24636(16) 0.0725(10) Uani 1 1 d . . . . .
H00Y H 0.3187 -0.0218 0.2300 0.109 Uiso 1 1 calc GR . . . .
O00Z O 0.1676(3) 0.1072(2) -0.01614(17) 0.0643(8) Uani 1 1 d . . . . .
O010 O 0.4729(4) 0.9566(3) 0.59607(16) 0.0768(11) Uani 1 1 d . . . . .
H010 H 0.5352 0.9344 0.5894 0.115 Uiso 1 1 calc GR . . . .
O011 O 0.6083(4) 0.1256(3) 0.48929(18) 0.0742(10) Uani 1 1 d . . . . .
H011 H 0.5406 0.1419 0.4740 0.111 Uiso 1 1 calc GR . . . .
N012 N 0.7518(3) 0.95819(19) 1.05190(18) 0.0499(7) Uani 1 1 d . . . . .
N013 N 0.7912(4) 0.90021(19) 0.77280(18) 0.0510(8) Uani 1 1 d . . . . .
H013 H 0.8035 0.8829 0.7344 0.061 Uiso 1 1 calc R . . . .
N014 N 0.8153(3) 0.90120(19) 1.02833(19) 0.0496(7) Uani 1 1 d . . . . .
H014 H 0.8208 0.8954 0.9866 0.059 Uiso 1 1 calc R . . . .
O015 O 0.8751(4) 0.6450(2) 0.53153(19) 0.0779(11) Uani 1 1 d . . . . .
N016 N 0.7307(3) 0.8540(2) 0.52280(17) 0.0489(7) Uani 1 1 d . . . . .
H016 H 0.7537 0.8436 0.4847 0.059 Uiso 1 1 calc R . . . .
N017 N 0.7625(3) 0.6657(2) 1.12396(19) 0.0509(8) Uani 1 1 d . . . . .
H017 H 0.8099 0.6721 1.1617 0.061 Uiso 1 1 calc R . . . .
O018 O 0.2198(4) 0.2948(3) -0.1354(2) 0.0761(10) Uani 1 1 d . . . . .
O019 O 0.3802(4) 0.5926(3) 0.74487(17) 0.0734(10) Uani 1 1 d . . . . .
H019 H 0.4363 0.6228 0.7618 0.110 Uiso 1 1 calc GR . . . .
N01A N 0.7302(3) 0.9650(2) 0.77699(19) 0.0514(8) Uani 1 1 d . . . . .
N01B N 0.6193(3) 0.8878(2) 0.52722(17) 0.0487(7) Uani 1 1 d . . . . .
O01C O 0.4154(4) 0.5595(2) 0.41439(18) 0.0769(10) Uani 1 1 d . . . . .
H01C H 0.3643 0.5237 0.4138 0.115 Uiso 1 1 calc GR . . . .
N01D N 0.6438(3) 0.63104(19) 1.12194(19) 0.0487(7) Uani 1 1 d . . . . .
O01E O 0.8991(5) 0.8592(2) 1.26636(19) 0.0824(12) Uani 1 1 d . . . . .
H01E H 0.8745 0.8519 1.2265 0.124 Uiso 1 1 calc GR . . . .
C01G C 0.1881(4) 0.1411(2) 0.1731(2) 0.0434(8) Uani 1 1 d . . . . .
N01H N 0.1823(4) 0.1012(2) -0.1266(2) 0.0587(9) Uani 1 1 d . . . . .
H01H H 0.1648 0.1224 -0.1641 0.070 Uiso 1 1 calc R . . . .
N01I N 0.3187(3) 0.3363(2) 0.22971(19) 0.0518(8) Uani 1 1 d . . . . .
H01I H 0.2834 0.3337 0.2654 0.062 Uiso 1 1 calc R . . . .
N01J N 0.2549(4) 0.0400(2) -0.12356(19) 0.0527(8) Uani 1 1 d . . . . .
C01K C 0.8689(4) 0.8547(2) 1.0735(2) 0.0467(8) Uani 1 1 d . . . . .
N01L N 0.4372(3) 0.3704(2) 0.2326(2) 0.0513(8) Uani 1 1 d . . . . .
N01M N 0.7937(4) 0.6395(2) 0.62777(19) 0.0563(8) Uani 1 1 d . . . . .
H01M H 0.7878 0.6597 0.6660 0.068 Uiso 1 1 calc R . . . .
N01N N 0.2947(3) 0.3233(2) -0.0288(2) 0.0512(8) Uani 1 1 d . . . . .
H01N H 0.2853 0.3208 0.0127 0.061 Uiso 1 1 calc R . . . .
N01O N 0.7266(4) 0.5738(2) 0.60664(19) 0.0559(8) Uani 1 1 d . . . . .
C01P C 0.2567(3) 0.3067(2) 0.1720(2) 0.0442(8) Uani 1 1 d . . . . .
C01Q C 0.4075(3) -0.0716(2) 0.1356(2) 0.0423(7) Uani 1 1 d . . . . .
N01R N 0.2537(4) 0.4693(2) 0.4602(2) 0.0588(9) Uani 1 1 d . . . . .
N01S N 0.4008(3) 0.3572(2) -0.0485(2) 0.0528(8) Uani 1 1 d . . . . .
O01T O 0.6736(6) 0.4666(2) 0.5191(2) 0.0904(14) Uani 1 1 d . . . . .
H01T H 0.7026 0.5081 0.5326 0.136 Uiso 1 1 calc GR . . . .
C01U C 0.4021(4) 0.9674(3) 0.5380(2) 0.0574(10) Uani 1 1 d . . . . .
C01V C 0.5818(4) 0.0694(2) 0.3796(2) 0.0529(9) Uani 1 1 d . . . . .
C01W C 0.7470(3) 0.6954(2) 0.8163(2) 0.0415(7) Uani 1 1 d . . . . .
C01X C 0.4982(3) 0.6045(2) 0.8827(2) 0.0441(8) Uani 1 1 d . . . . .
C01Y C 0.2242(4) 0.2040(2) 0.4133(2) 0.0511(9) Uani 1 1 d . . . . .
C020 C 0.5587(4) 1.1354(3) 1.1228(3) 0.0562(10) Uani 1 1 d . . . . .
C021 C 0.8775(3) 0.7264(2) 0.84586(19) 0.0407(7) Uani 1 1 d . . . . .
H021 H 0.8799 0.7348 0.8940 0.049 Uiso 1 1 calc R . . . .
C022 C 0.3743(3) 0.5658(2) 0.8600(2) 0.0439(8) Uani 1 1 d . . . . .
C023 C 0.8063(4) 0.6897(2) 1.0688(2) 0.0489(9) Uani 1 1 d . . . . .
C024 C 0.4099(4) -0.0946(2) 0.2015(2) 0.0527(9) Uani 1 1 d . . . . .
C025 C 0.0997(4) 0.1976(2) 0.1420(2) 0.0476(8) Uani 1 1 d . . . . .
H025 H 0.1096 0.2019 0.0948 0.057 Uiso 1 1 calc R . . . .
C026 C 0.4295(4) 0.9377(2) 0.4781(2) 0.0514(9) Uani 1 1 d . . . . .
N027 N 0.1726(4) 0.4074(2) 0.4564(2) 0.0631(10) Uani 1 1 d . . . . .
H027 H 0.1307 0.3977 0.4889 0.076 Uiso 1 1 calc R . . . .
C028 C 0.5960(4) 1.0992(3) 0.7762(2) 0.0539(9) Uani 1 1 d . . . . .
C029 C 0.8321(3) 0.8636(2) 0.8280(2) 0.0439(8) Uani 1 1 d . . . . .
C02A C 0.1580(4) 0.3616(2) 0.4022(2) 0.0557(10) Uani 1 1 d . . . . .
C02B C 0.6256(3) 1.0751(2) 1.1041(2) 0.0482(8) Uani 1 1 d . . . . .
C02C C 0.4910(4) 1.1775(3) 1.0772(3) 0.0634(12) Uani 1 1 d . . . . .
H02C H 0.4482 1.2172 1.0915 0.076 Uiso 1 1 calc R . . . .
C02D C 0.1244(4) 0.2746(2) 0.1771(2) 0.0471(8) Uani 1 1 d . . . . .
H02D H 0.1159 0.2692 0.2243 0.057 Uiso 1 1 calc R . . . .
C02E C 0.4041(4) 0.5561(2) 1.1257(2) 0.0487(8) Uani 1 1 d . . . . .
C02F C 0.9150(4) 0.7999(2) 0.8141(2) 0.0464(8) Uani 1 1 d . . . . .
H02F H 0.9085 0.7914 0.7658 0.056 Uiso 1 1 calc R . . . .
C02G C 0.8026(4) 0.8376(2) 0.5798(2) 0.0484(8) Uani 1 1 d . . . . .
C02H C 0.6797(4) 0.4463(2) 0.2422(3) 0.0538(10) Uani 1 1 d . . . . .
C02I C 0.9294(4) 0.8068(3) 0.5721(2) 0.0534(9) Uani 1 1 d . . . . .
H02I H 0.9302 0.7919 0.5253 0.064 Uiso 1 1 calc R . . . .
C02J C 0.9512(4) 0.7387(3) 0.6157(2) 0.0539(9) Uani 1 1 d . . . . .
H02J H 0.9305 0.7505 0.6603 0.065 Uiso 1 1 calc R . . . .
C02K C 0.6133(4) 0.4313(2) -0.0927(3) 0.0535(10) Uani 1 1 d . . . . .
C02L C 0.6888(4) 0.9989(2) 1.0103(2) 0.0502(9) Uani 1 1 d . . . . .
H02L H 0.6856 0.9899 0.9647 0.060 Uiso 1 1 calc R . . . .
C02M C 0.5448(4) 0.8980(2) 0.4744(2) 0.0509(9) Uani 1 1 d . . . . .
H02M H 0.5632 0.8804 0.4334 0.061 Uiso 1 1 calc R . . . .
C02N C 0.3992(4) -0.0880(2) -0.1259(2) 0.0481(8) Uani 1 1 d . . . . .
C02O C 0.0999(4) 0.2263(2) 0.3757(2) 0.0510(9) Uani 1 1 d . . . . .
H02O H 0.1113 0.2345 0.3292 0.061 Uiso 1 1 calc R . . . .
C02P C 0.2954(5) 1.0088(3) 0.5364(3) 0.0675(12) Uani 1 1 d . . . . .
C02Q C 0.9407(4) 0.7239(2) 1.0816(2) 0.0486(9) Uani 1 1 d . . . . .
H02Q H 0.9630 0.7328 1.1298 0.058 Uiso 1 1 calc R . . . .
C02R C 0.3409(3) -0.0071(2) 0.1121(2) 0.0428(7) Uani 1 1 d . . . . .
H02R H 0.3360 0.0053 0.0675 0.051 Uiso 1 1 calc R . . . .
C02S C 0.9532(4) 0.7987(2) 1.0475(2) 0.0480(8) Uani 1 1 d . . . . .
H02S H 0.9302 0.7913 0.9992 0.058 Uiso 1 1 calc R . . . .
C02T C 0.4629(4) 0.1028(3) 0.3588(2) 0.0521(9) Uani 1 1 d . . . . .
H02T H 0.4224 0.0939 0.3155 0.063 Uiso 1 1 calc R . . . .
C02U C 0.4800(4) 0.5861(2) 1.1824(2) 0.0494(9) Uani 1 1 d . . . . .
C02V C 0.6218(4) 1.0597(2) 1.0355(2) 0.0474(8) Uani 1 1 d . . . . .
C02W C 0.3074(4) 0.5337(3) 0.9081(2) 0.0556(10) Uani 1 1 d . . . . .
H02W H 0.3409 0.5378 0.9530 0.067 Uiso 1 1 calc R . . . .
C02X C 0.2912(4) 0.0192(3) -0.1783(2) 0.0553(10) Uani 1 1 d . . . . .
H02X H 0.2722 0.0469 -0.2162 0.066 Uiso 1 1 calc R . . . .
C02Y C 0.6929(5) 0.4559(3) 0.0235(3) 0.0640(11) Uani 1 1 d . . . . .
H02Y H 0.6835 0.4519 0.0683 0.077 Uiso 1 1 calc R . . . .
C02Z C 0.7021(5) 0.9989(3) 0.7222(2) 0.0595(11) Uani 1 1 d . . . . .
H02Z H 0.7224 0.9780 0.6829 0.071 Uiso 1 1 calc R . . . .
C030 C 0.5980(4) 0.4252(2) -0.0255(3) 0.0528(10) Uani 1 1 d . . . . .
C031 C 0.4244(5) 0.5967(3) 0.4736(2) 0.0568(10) Uani 1 1 d . . . . .
C032 C 0.7230(4) 0.4682(3) -0.1079(3) 0.0613(11) Uani 1 1 d . . . . .
C033 C 0.3223(4) 0.5611(2) 0.7929(2) 0.0492(9) Uani 1 1 d . . . . .
C034 C 0.5786(5) 0.4762(3) 0.6199(3) 0.0602(10) Uani 1 1 d . . . . .
C035 C 0.0435(4) 0.1877(2) -0.0896(3) 0.0538(10) Uani 1 1 d . . . . .
H035 H 0.0350 0.1948 -0.1378 0.065 Uiso 1 1 calc R . . . .
C036 C 0.3624(4) -0.0475(2) -0.1819(2) 0.0486(8) Uani 1 1 d . . . . .
C037 C 0.2053(4) 0.2938(2) -0.0775(2) 0.0514(9) Uani 1 1 d . . . . .
C038 C -0.1295(4) 0.1848(3) 0.3405(3) 0.0688(13) Uani 1 1 d . . . . .
H03F H -0.1936 0.1453 0.3437 0.083 Uiso 1 1 calc R . . . .
H03G H -0.1218 0.1907 0.2937 0.083 Uiso 1 1 calc R . . . .
C039 C 0.7966(4) 0.4868(2) 0.2538(3) 0.0604(11) Uani 1 1 d . . . . .
C03A C 0.4866(4) 0.3875(2) -0.0040(3) 0.0539(10) Uani 1 1 d . . . . .
H03E H 0.4779 0.3855 0.0411 0.065 Uiso 1 1 calc R . . . .
C03B C -0.0358(4) 0.1667(3) 0.1478(3) 0.0682(13) Uani 1 1 d . . . . .
H03O H -0.0519 0.1194 0.1232 0.082 Uiso 1 1 calc R . . . .
H03R H -0.0429 0.1578 0.1942 0.082 Uiso 1 1 calc R . . . .
C03C C 0.1913(5) 0.4958(3) 0.8888(3) 0.0666(12) Uani 1 1 d . . . . .
H03X H 0.1470 0.4748 0.9209 0.080 Uiso 1 1 calc R . . . .
O03D O 0.8720(6) 0.7035(3) 1.2612(2) 0.1035(17) Uani 1 1 d . . . . .
H1AA H 0.9389 0.7175 1.2453 0.155 Uiso 1 1 d G . . . .
H H 0.8896 0.6979 1.3029 0.155 Uiso 1 1 d G . . . .
C03E C -0.0033(4) 0.1634(3) 0.3775(3) 0.0619(11) Uani 1 1 d . . . . .
H03H H 0.0222 0.1183 0.3571 0.074 Uiso 1 1 calc R . . . .
H03J H -0.0129 0.1533 0.4234 0.074 Uiso 1 1 calc R . . . .
C03F C 1.0318(4) 0.6690(3) 1.0587(4) 0.0722(15) Uani 1 1 d . . . . .
H03A H 1.0100 0.6582 1.0112 0.087 Uiso 1 1 calc R . . . .
H03B H 1.0238 0.6227 1.0817 0.087 Uiso 1 1 calc R . . . .
C03G C 0.0269(4) 0.3274(2) 0.1473(3) 0.0626(12) Uani 1 1 d . . . . .
H03T H 0.0352 0.3340 0.1006 0.075 Uiso 1 1 calc R . . . .
H03U H 0.0430 0.3757 0.1701 0.075 Uiso 1 1 calc R . . . .
C03H C 0.6491(4) 0.0826(3) 0.4433(2) 0.0567(10) Uani 1 1 d . . . . .
C03I C 0.6062(4) 0.6197(2) 1.1780(2) 0.0512(9) Uani 1 1 d . . . . .
H03I H 0.6600 0.6330 1.2169 0.061 Uiso 1 1 calc R . . . .
C03J C 0.4722(4) -0.1104(2) 0.0923(2) 0.0493(8) Uani 1 1 d . . . . .
H03V H 0.4699 -0.0954 0.0485 0.059 Uiso 1 1 calc R . . . .
C03K C 0.4874(4) 0.3995(3) 0.2883(3) 0.0591(10) Uani 1 1 d . . . . .
H03W H 0.4435 0.3958 0.3248 0.071 Uiso 1 1 calc R . . . .
C03L C 0.7620(4) 0.0474(3) 0.4592(3) 0.0630(11) Uani 1 1 d . . . . .
C03M C 0.3555(4) 0.5734(2) 0.5237(2) 0.0549(9) Uani 1 1 d . . . . .
C03N C 1.0911(4) 0.8308(3) 1.0630(3) 0.0659(12) Uani 1 1 d . . . . .
H03C H 1.1002 0.8767 1.0395 0.079 Uiso 1 1 calc R . . . .
H03D H 1.1107 0.8425 1.1104 0.079 Uiso 1 1 calc R . . . .
C03O C 0.9715(4) 0.6673(2) 0.8332(3) 0.0579(11) Uani 1 1 d . . . . .
H03Y H 0.9485 0.6215 0.8541 0.069 Uiso 1 1 calc R . . . .
HA H 0.9655 0.6570 0.7856 0.069 Uiso 1 1 calc R . . . .
C03P C 0.5515(4) 1.1032(3) 0.9895(3) 0.0581(10) Uani 1 1 d . . . . .
H03P H 0.5488 1.0926 0.9441 0.070 Uiso 1 1 calc R . . . .
C03Q C 0.4356(5) 0.5844(3) 1.2441(3) 0.0693(13) Uani 1 1 d . . . . .
H03Q H 0.4865 0.6045 1.2818 0.083 Uiso 1 1 calc R . . . .
C03R C 0.8688(5) 0.6710(3) 0.5865(2) 0.0561(10) Uani 1 1 d . . . . .
C03S C 0.6497(5) 0.5443(3) 0.6425(2) 0.0590(10) Uani 1 1 d . . . . .
H03S H 0.6395 0.5666 0.6831 0.071 Uiso 1 1 calc R . . . .
C03T C -0.0682(5) 0.3198(3) 0.3689(4) 0.0800(17) Uani 1 1 d . . . . .
H03K H -0.0585 0.3308 0.3231 0.096 Uiso 1 1 calc R . . . .
H03L H -0.0939 0.3645 0.3899 0.096 Uiso 1 1 calc R . . . .
C03U C 0.1382(4) 0.1284(2) -0.0724(2) 0.0501(9) Uani 1 1 d . . . . .
C03V C 1.0312(5) 0.8694(3) 0.5920(3) 0.0712(13) Uani 1 1 d . . . . .
H03M H 1.0200 0.9088 0.5602 0.085 Uiso 1 1 calc R . . . .
H03N H 1.0205 0.8900 0.6354 0.085 Uiso 1 1 calc R . . . .
C03W C 1.0524(4) 0.8253(3) 0.8411(4) 0.0735(15) Uani 1 1 d . . . . .
H03 H 1.0767 0.8697 0.8185 0.088 Uiso 1 1 calc R . . . .
HB H 1.0584 0.8380 0.8883 0.088 Uiso 1 1 calc R . . . .
C03X C 0.6115(4) 0.4384(3) 0.2966(3) 0.0589(10) Uani 1 1 d . . . . .
C03Y C 0.4787(7) -0.1554(3) 0.2201(3) 0.0726(14) Uani 1 1 d . . . . .
C03Z C 0.4859(5) 1.1614(3) 1.0101(3) 0.0718(14) Uani 1 1 d . . . . .
H03Z H 0.4387 1.1895 0.9790 0.086 Uiso 1 1 calc R . . . .
C040 C 0.3928(5) -0.0706(3) -0.2441(2) 0.0591(10) Uani 1 1 d . . . . .
H040 H 0.3685 -0.0432 -0.2816 0.071 Uiso 1 1 calc R . . . .
C041 C 0.4666(4) -0.1503(2) -0.1332(2) 0.0529(9) Uani 1 1 d . . . . .
C042 C 0.0580(4) 0.2981(2) 0.4056(3) 0.0569(10) Uani 1 1 d . . . . .
H042 H 0.0485 0.2903 0.4524 0.068 Uiso 1 1 calc R . . . .
C043 C 0.5331(5) 1.1637(3) 0.7690(3) 0.0635(11) Uani 1 1 d . . . . .
C044 C 0.3176(6) 0.5535(4) 1.2496(3) 0.0768(15) Uani 1 1 d . . . . .
H044 H 0.2888 0.5531 1.2909 0.092 Uiso 1 1 calc R . . . .
C045 C 1.1070(4) 0.6925(3) 0.8603(3) 0.0703(14) Uani 1 1 d . . . . .
H04Z H 1.1153 0.6985 0.9085 0.084 Uiso 1 1 calc R . . . .
HC H 1.1634 0.6549 0.8496 0.084 Uiso 1 1 calc R . . . .
C046 C 0.3459(5) 0.9472(3) 0.4192(3) 0.0658(12) Uani 1 1 d . . . . .
H046 H 0.3619 0.9266 0.3789 0.079 Uiso 1 1 calc R . . . .
C047 C 0.2692(5) 0.5079(2) 0.5146(2) 0.0586(10) Uani 1 1 d . . . . .
H047 H 0.2243 0.4938 0.5490 0.070 Uiso 1 1 calc R . . . .
C048 C -0.1705(5) 0.2575(4) 0.3695(4) 0.0851(18) Uani 1 1 d . . . . .
H04J H -0.2483 0.2714 0.3436 0.102 Uiso 1 1 calc R . . . .
H04K H -0.1868 0.2501 0.4150 0.102 Uiso 1 1 calc R . . . .
C049 C 0.6602(6) 0.4709(4) 0.3583(3) 0.0755(14) Uani 1 1 d . . . . .
H049 H 0.6140 0.4659 0.3938 0.091 Uiso 1 1 calc R . . . .
C04A C 0.6284(5) 0.0212(3) 0.3350(3) 0.0620(11) Uani 1 1 d . . . . .
H04L H 0.5833 0.0120 0.2928 0.074 Uiso 1 1 calc R . . . .
C04B C 0.8422(5) 0.5182(3) 0.3149(4) 0.0766(15) Uani 1 1 d . . . . .
H04P H 0.9197 0.5453 0.3207 0.092 Uiso 1 1 calc R . . . .
C04C C 0.3696(5) 0.6138(3) 0.5845(3) 0.0661(12) Uani 1 1 d . . . . .
H04M H 0.3231 0.5985 0.6179 0.079 Uiso 1 1 calc R . . . .
C04D C 0.5193(7) 0.3755(3) 0.5399(3) 0.0802(16) Uani 1 1 d . . . . .
C04E C 0.8000(5) 0.4919(3) 0.0061(3) 0.0747(14) Uani 1 1 d . . . . .
H04E H 0.8619 0.5127 0.0390 0.090 Uiso 1 1 calc R . . . .
C04F C 0.5060(5) 0.6599(3) 0.4856(3) 0.0672(12) Uani 1 1 d . . . . .
C04G C 0.8155(5) 0.4970(3) -0.0598(3) 0.0702(14) Uani 1 1 d . . . . .
H04G H 0.8889 0.5201 -0.0716 0.084 Uiso 1 1 calc R . . . .
C04H C 0.2159(5) 1.0185(3) 0.4800(3) 0.0694(13) Uani 1 1 d . . . . .
H04O H 0.1453 1.0463 0.4810 0.083 Uiso 1 1 calc R . . . .
C04I C 0.0845(4) 0.2628(2) -0.0541(2) 0.0511(9) Uani 1 1 d . . . . .
H04I H 0.0972 0.2573 -0.0057 0.061 Uiso 1 1 calc R . . . .
C04J C 0.7756(6) 0.5104(4) 0.3677(3) 0.0808(16) Uani 1 1 d . . . . .
H04R H 0.8078 0.5314 0.4094 0.097 Uiso 1 1 calc R . . . .
C04K C 1.1847(5) 0.7766(3) 1.0427(4) 0.0842(18) Uani 1 1 d . . . . .
H04A H 1.1728 0.7704 0.9945 0.101 Uiso 1 1 calc R . . . .
H04B H 1.2701 0.7974 1.0565 0.101 Uiso 1 1 calc R . . . .
C04L C 0.2855(4) 0.5242(2) 1.1339(2) 0.0540(9) Uani 1 1 d . . . . .
C04M C 0.6401(5) 1.0683(3) 0.7198(3) 0.0611(11) Uani 1 1 d . . . . .
C04N C 0.4954(4) -0.1737(3) -0.1946(2) 0.0560(10) Uani 1 1 d . . . . .
H04N H 0.5395 -0.2164 -0.1986 0.067 Uiso 1 1 calc R . . . .
C04O C 0.1417(4) 0.4893(3) 0.8230(3) 0.0638(12) Uani 1 1 d . . . . .
H04 H 0.0646 0.4630 0.8100 0.077 Uiso 1 1 calc R . . . .
C04P C -0.1073(4) 0.2979(3) 0.1533(4) 0.0756(16) Uani 1 1 d . . . . .
H04T H -0.1671 0.3315 0.1319 0.091 Uiso 1 1 calc R . . . .
H04U H -0.1182 0.2960 0.2000 0.091 Uiso 1 1 calc R . . . .
C04Q C 0.4905(6) 0.4446(3) 0.6576(3) 0.0745(14) Uani 1 1 d . . . . .
H04Q H 0.4803 0.4671 0.6982 0.089 Uiso 1 1 calc R . . . .
C04R C 1.0176(7) 0.8986(4) 1.2745(4) 0.093(2) Uani 1 1 d . . . . .
H0AA H 1.0755 0.8710 1.2518 0.112 Uiso 1 1 calc R . . . .
HD H 1.0507 0.9017 1.3216 0.112 Uiso 1 1 calc R . . . .
C04S C 0.4580(4) -0.1331(3) -0.2498(3) 0.0613(11) Uani 1 1 d . . . . .
H04S H 0.4771 -0.1484 -0.2913 0.074 Uiso 1 1 calc R . . . .
C04T C 0.5927(6) 0.4407(3) 0.5591(3) 0.0693(13) Uani 1 1 d . . . . .
C04U C -0.1346(5) 0.2201(3) 0.1208(4) 0.089(2) Uani 1 1 d . . . . .
H04V H -0.2175 0.2008 0.1291 0.107 Uiso 1 1 calc R . . . .
H04W H -0.1360 0.2233 0.0730 0.107 Uiso 1 1 calc R . . . .
C04V C -0.0861(4) 0.1588(3) -0.0719(4) 0.0748(16) Uani 1 1 d . . . . .
H04F H -0.1105 0.1109 -0.0943 0.090 Uiso 1 1 calc R . . . .
H04H H -0.0801 0.1520 -0.0242 0.090 Uiso 1 1 calc R . . . .
C04W C 1.1693(5) 0.7015(3) 1.0730(4) 0.090(2) Uani 1 1 d . . . . .
H04C H 1.1943 0.7062 1.1208 0.108 Uiso 1 1 calc R . . . .
H04D H 1.2246 0.6675 1.0550 0.108 Uiso 1 1 calc R . . . .
C04X C 0.7392(5) -0.0127(3) 0.3523(3) 0.0696(13) Uani 1 1 d . . . . .
H04X H 0.7691 -0.0444 0.3218 0.083 Uiso 1 1 calc R . . . .
C04Y C 0.8067(5) 0.0004(3) 0.4152(3) 0.0676(13) Uani 1 1 d . . . . .
H04Y H 0.8817 -0.0228 0.4274 0.081 Uiso 1 1 calc R . . . .
C04Z C 0.2069(4) 0.5220(3) 0.7761(3) 0.0614(11) Uani 1 1 d . . . . .
C050 C 0.5177(6) 0.6993(3) 0.5455(3) 0.0732(14) Uani 1 1 d . . . . .
H050 H 0.5710 0.7422 0.5522 0.088 Uiso 1 1 calc R . . . .
C051 C 1.1646(6) 0.8431(4) 0.5947(4) 0.0861(17) Uani 1 1 d . . . . .
H05I H 1.1782 0.8258 0.5506 0.103 Uiso 1 1 calc R . . . .
H05J H 1.2255 0.8843 0.6086 0.103 Uiso 1 1 calc R . . . .
C052 C -0.0180(5) 0.3186(3) -0.0739(4) 0.0703(14) Uani 1 1 d . . . . .
H05A H 0.0048 0.3651 -0.0488 0.084 Uiso 1 1 calc R . . . .
H05B H -0.0208 0.3288 -0.1208 0.084 Uiso 1 1 calc R . . . .
C053 C 0.5430(6) -0.1928(3) 0.1778(3) 0.0760(15) Uani 1 1 d . . . . .
H053 H 0.5889 -0.2331 0.1924 0.091 Uiso 1 1 calc R . . . .
C054 C 1.0139(7) 0.9755(4) 1.2486(4) 0.0908(19) Uani 1 1 d . . . . .
H05U H 0.9423 0.9990 1.2618 0.136 Uiso 1 1 calc GR . . . .
H05V H 1.0069 0.9731 1.2008 0.136 Uiso 1 1 calc GR . . . .
H05W H 1.0902 1.0038 1.2664 0.136 Uiso 1 1 calc GR . . . .
C055 C 0.5394(5) -0.1704(3) 0.1129(3) 0.0628(11) Uani 1 1 d . . . . .
H055 H 0.5825 -0.1958 0.0833 0.075 Uiso 1 1 calc R . . . .
C057 C 1.1434(5) 0.7648(3) 0.8310(4) 0.088(2) Uani 1 1 d . . . . .
H05Q H 1.1453 0.7568 0.7836 0.106 Uiso 1 1 calc R . . . .
H05R H 1.2279 0.7817 0.8512 0.106 Uiso 1 1 calc R . . . .
C058 C 0.4339(6) 0.3459(3) 0.5768(4) 0.0850(18) Uani 1 1 d . . . . .
H058 H 0.3861 0.3024 0.5624 0.102 Uiso 1 1 calc R . . . .
C059 C 0.5177(7) 1.1996(4) 0.7098(4) 0.092(2) Uani 1 1 d . . . . .
H059 H 0.4760 1.2437 0.7068 0.111 Uiso 1 1 calc R . . . .
C05A C 1.1834(6) 0.7824(4) 0.6418(4) 0.093(2) Uani 1 1 d . . . . .
H05K H 1.1731 0.8006 0.6861 0.112 Uiso 1 1 calc R . . . .
H05L H 1.2689 0.7663 0.6433 0.112 Uiso 1 1 calc R . . . .
C05B C 0.2400(5) 0.9874(4) 0.4218(3) 0.0754(15) Uani 1 1 d . . . . .
H05M H 0.1845 0.9933 0.3830 0.090 Uiso 1 1 calc R . . . .
C05C C 0.2414(5) 0.5230(3) 1.1944(3) 0.0681(13) Uani 1 1 d . . . . .
H05C H 0.1613 0.5020 1.1981 0.082 Uiso 1 1 calc R . . . .
C05D C -0.1490(5) 0.2896(3) -0.0608(5) 0.093(2) Uani 1 1 d . . . . .
H05D H -0.1498 0.2866 -0.0131 0.112 Uiso 1 1 calc R . . . .
H05E H -0.2108 0.3245 -0.0776 0.112 Uiso 1 1 calc R . . . .
C05E C 0.6218(7) 1.1055(4) 0.6599(3) 0.0826(17) Uani 1 1 d . . . . .
H05S H 0.6504 1.0849 0.6225 0.099 Uiso 1 1 calc R . . . .
C05F C 0.4514(5) 0.6756(3) 0.5952(3) 0.0746(14) Uani 1 1 d . . . . .
H05H H 0.4618 0.7015 0.6360 0.090 Uiso 1 1 calc R . . . .
C05G C 0.4188(7) 0.3812(4) 0.6359(4) 0.0906(19) Uani 1 1 d . . . . .
H05N H 0.3593 0.3618 0.6614 0.109 Uiso 1 1 calc R . . . .
C05H C 1.0903(5) 0.7171(4) 0.6217(4) 0.0804(16) Uani 1 1 d . . . . .
H05O H 1.1035 0.6789 0.6545 0.097 Uiso 1 1 calc R . . . .
H05P H 1.1062 0.6964 0.5792 0.097 Uiso 1 1 calc R . . . .
C05I C 0.5635(9) 1.1709(4) 0.6544(4) 0.102(3) Uani 1 1 d . . . . .
H05T H 0.5546 1.1956 0.6144 0.123 Uiso 1 1 calc R . . . .
C05K C -0.1865(5) 0.2141(4) -0.0932(5) 0.105(3) Uani 1 1 d . . . . .
H05F H -0.1967 0.2181 -0.1412 0.126 Uiso 1 1 calc R . . . .
H05G H -0.2669 0.1961 -0.0806 0.126 Uiso 1 1 calc R . . . .


_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
Cl01 C04L 1.737(5) . ?
Cl02 C039 1.745(6) . ?
Cl03 C020 1.731(5) . ?
Cl04 C041 1.730(5) . ?
Cl05 C043 1.740(5) . ?
Cl06 C032 1.735(6) . ?
Cl07 C04Z 1.746(5) . ?
Cl08 C03L 1.730(5) . ?
Cl09 C02P 1.748(6) . ?
Cl0A C04F 1.729(6) . ?
Cl0B C03Y 1.741(6) . ?
Cl0C C04D 1.739(7) . ?
O00D C01P 1.227(5) . ?
O00E C023 1.234(5) . ?
O00F H00F 0.8200 . ?
O00F C02E 1.335(5) . ?
O00G H00G 0.8200 . ?
O00G C028 1.353(6) . ?
O00H C01G 1.222(5) . ?
O00I C029 1.205(5) . ?
O00J H00J 0.8200 . ?
O00J C02B 1.329(5) . ?
O00K C01W 1.221(5) . ?
O00L H00L 0.8200 . ?
O00L C02H 1.329(6) . ?
N00M H00M 0.8600 . ?
N00M N00V 1.380(5) . ?
N00M C01Y 1.359(5) . ?
O00N C02A 1.203(6) . ?
O00O C01K 1.220(5) . ?
O00P C02G 1.211(5) . ?
O00Q H00Q 0.8200 . ?
O00Q C02K 1.344(6) . ?
O00R H00R 0.8200 . ?
O00R C02N 1.340(5) . ?
O00S C01Y 1.211(6) . ?
N00T N00X 1.370(4) . ?
N00T C01X 1.274(5) . ?
N00U N00W 1.371(5) . ?
N00U C01G 1.345(5) . ?
N00V C02T 1.274(6) . ?
N00W C02R 1.281(5) . ?
N00X H00X 0.8600 . ?
N00X C01W 1.346(5) . ?
O00Y H00Y 0.8200 . ?
O00Y C024 1.357(5) . ?
O00Z C03U 1.216(6) . ?
O010 H010 0.8200 . ?
O010 C01U 1.333(6) . ?
O011 H011 0.8200 . ?
O011 C03H 1.330(6) . ?
N012 N014 1.371(5) . ?
N012 C02L 1.275(6) . ?
N013 H013 0.8600 . ?
N013 N01A 1.373(5) . ?
N013 C029 1.344(5) . ?
N014 H014 0.8600 . ?
N014 C01K 1.346(6) . ?
O015 C03R 1.209(6) . ?
N016 H016 0.8600 . ?
N016 N01B 1.379(5) . ?
N016 C02G 1.345(6) . ?
N017 H017 0.8600 . ?
N017 N01D 1.377(5) . ?
N017 C023 1.340(6) . ?
O018 C037 1.202(6) . ?
O019 H019 0.8200 . ?
O019 C033 1.342(5) . ?
N01A C02Z 1.285(6) . ?
N01B C02M 1.268(6) . ?
O01C H01C 0.8200 . ?
O01C C031 1.349(6) . ?
N01D C03I 1.271(6) . ?
O01E H01E 0.8200 . ?
O01E C04R 1.405(8) . ?
C01G C025 1.515(6) . ?
N01H H01H 0.8600 . ?
N01H N01J 1.378(5) . ?
N01H C03U 1.344(6) . ?
N01I H01I 0.8600 . ?
N01I N01L 1.369(5) . ?
N01I C01P 1.346(6) . ?
N01J C02X 1.276(6) . ?
C01K C02S 1.517(5) . ?
N01L C03K 1.270(6) . ?
N01M H01M 0.8600 . ?
N01M N01O 1.375(5) . ?
N01M C03R 1.349(6) . ?
N01N H01N 0.8600 . ?
N01N N01S 1.369(5) . ?
N01N C037 1.354(6) . ?
N01O C03S 1.271(6) . ?
C01P C02D 1.514(5) . ?
C01Q C024 1.403(6) . ?
C01Q C02R 1.451(5) . ?
C01Q C03J 1.385(5) . ?
N01R N027 1.367(5) . ?
N01R C047 1.274(6) . ?
N01S C03A 1.284(6) . ?
O01T H01T 0.8200 . ?
O01T C04T 1.336(8) . ?
C01U C026 1.388(7) . ?
C01U C02P 1.391(7) . ?
C01V C02T 1.450(6) . ?
C01V C03H 1.398(7) . ?
C01V C04A 1.395(7) . ?
C01W C021 1.514(5) . ?
C01X C022 1.472(5) . ?
C01Y C02O 1.518(6) . ?
C020 C02B 1.404(6) . ?
C020 C02C 1.364(7) . ?
C021 H021 0.9800 . ?
C021 C02F 1.540(5) . ?
C021 C03O 1.541(5) . ?
C022 C02W 1.401(6) . ?
C022 C033 1.396(6) . ?
C023 C02Q 1.518(5) . ?
C024 C03Y 1.382(7) . ?
C025 H025 0.9800 . ?
C025 C02D 1.535(5) . ?
C025 C03B 1.542(6) . ?
C026 C02M 1.466(6) . ?
C026 C046 1.411(6) . ?
N027 H027 0.8600 . ?
N027 C02A 1.343(6) . ?
C028 C043 1.371(6) . ?
C028 C04M 1.407(7) . ?
C029 C02F 1.529(5) . ?
C02A C042 1.530(6) . ?
C02B C02V 1.405(6) . ?
C02C H02C 0.9300 . ?
C02C C03Z 1.375(8) . ?
C02D H02D 0.9800 . ?
C02D C03G 1.523(6) . ?
C02E C02U 1.393(6) . ?
C02E C04L 1.394(6) . ?
C02F H02F 0.9800 . ?
C02F C03W 1.537(6) . ?
C02G C02I 1.517(6) . ?
C02H C039 1.400(6) . ?
C02H C03X 1.406(7) . ?
C02I H02I 0.9800 . ?
C02I C02J 1.537(6) . ?
C02I C03V 1.529(7) . ?
C02J H02J 0.9800 . ?
C02J C03R 1.521(6) . ?
C02J C05H 1.546(7) . ?
C02K C030 1.398(7) . ?
C02K C032 1.390(6) . ?
C02L H02L 0.9300 . ?
C02L C02V 1.458(5) . ?
C02M H02M 0.9300 . ?
C02N C036 1.385(6) . ?
C02N C041 1.380(6) . ?
C02O H02O 0.9800 . ?
C02O C03E 1.541(6) . ?
C02O C042 1.526(6) . ?
C02P C04H 1.350(8) . ?
C02Q H02Q 0.9800 . ?
C02Q C02S 1.534(6) . ?
C02Q C03F 1.530(6) . ?
C02R H02R 0.9300 . ?
C02S H02S 0.9800 . ?
C02S C03N 1.542(6) . ?
C02T H02T 0.9300 . ?
C02U C03I 1.461(6) . ?
C02U C03Q 1.395(7) . ?
C02V C03P 1.398(6) . ?
C02W H02W 0.9300 . ?
C02W C03C 1.385(7) . ?
C02X H02X 0.9300 . ?
C02X C036 1.461(6) . ?
C02Y H02Y 0.9300 . ?
C02Y C030 1.400(7) . ?
C02Y C04E 1.376(7) . ?
C02Z H02Z 0.9300 . ?
C02Z C04M 1.444(6) . ?
C030 C03A 1.460(6) . ?
C031 C03M 1.391(7) . ?
C031 C04F 1.390(7) . ?
C032 C04G 1.362(8) . ?
C033 C04Z 1.383(6) . ?
C034 C03S 1.437(7) . ?
C034 C04Q 1.394(8) . ?
C034 C04T 1.404(8) . ?
C035 H035 0.9800 . ?
C035 C03U 1.523(5) . ?
C035 C04I 1.530(6) . ?
C035 C04V 1.543(7) . ?
C036 C040 1.402(6) . ?
C037 C04I 1.517(5) . ?
C038 H03F 0.9700 . ?
C038 H03G 0.9700 . ?
C038 C03E 1.525(7) . ?
C038 C048 1.530(8) . ?
C039 C04B 1.363(8) . ?
C03A H03E 0.9300 . ?
C03B H03O 0.9700 . ?
C03B H03R 0.9700 . ?
C03B C04U 1.521(8) . ?
C03C H03X 0.9300 . ?
C03C C04O 1.366(8) . ?
O03D H1AA 0.8506 . ?
O03D H 0.8492 . ?
C03E H03H 0.9700 . ?
C03E H03J 0.9700 . ?
C03F H03A 0.9700 . ?
C03F H03B 0.9700 . ?
C03F C04W 1.538(7) . ?
C03G H03T 0.9700 . ?
C03G H03U 0.9700 . ?
C03G C04P 1.523(6) . ?
C03H C03L 1.395(7) . ?
C03I H03I 0.9300 . ?
C03J H03V 0.9300 . ?
C03J C055 1.371(6) . ?
C03K H03W 0.9300 . ?
C03K C03X 1.453(6) . ?
C03L C04Y 1.365(8) . ?
C03M C047 1.449(6) . ?
C03M C04C 1.400(7) . ?
C03N H03C 0.9700 . ?
C03N H03D 0.9700 . ?
C03N C04K 1.523(8) . ?
C03O H03Y 0.9700 . ?
C03O HA 0.9700 . ?
C03O C045 1.519(7) . ?
C03P H03P 0.9300 . ?
C03P C03Z 1.379(7) . ?
C03Q H03Q 0.9300 . ?
C03Q C044 1.370(8) . ?
C03S H03S 0.9300 . ?
C03T H03K 0.9700 . ?
C03T H03L 0.9700 . ?
C03T C042 1.524(8) . ?
C03T C048 1.524(8) . ?
C03V H03M 0.9700 . ?
C03V H03N 0.9700 . ?
C03V C051 1.520(8) . ?
C03W H03 0.9700 . ?
C03W HB 0.9700 . ?
C03W C057 1.527(8) . ?
C03X C049 1.389(8) . ?
C03Y C053 1.356(8) . ?
C03Z H03Z 0.9300 . ?
C040 H040 0.9300 . ?
C040 C04S 1.365(7) . ?
C041 C04N 1.382(6) . ?
C042 H042 0.9800 . ?
C043 C059 1.371(8) . ?
C044 H044 0.9300 . ?
C044 C05C 1.374(9) . ?
C045 H04Z 0.9700 . ?
C045 HC 0.9700 . ?
C045 C057 1.496(9) . ?
C046 H046 0.9300 . ?
C046 C05B 1.381(8) . ?
C047 H047 0.9300 . ?
C048 H04J 0.9700 . ?
C048 H04K 0.9700 . ?
C049 H049 0.9300 . ?
C049 C04J 1.377(8) . ?
C04A H04L 0.9300 . ?
C04A C04X 1.369(7) . ?
C04B H04P 0.9300 . ?
C04B C04J 1.369(9) . ?
C04C H04M 0.9300 . ?
C04C C05F 1.371(8) . ?
C04D C04T 1.391(8) . ?
C04D C058 1.350(10) . ?
C04E H04E 0.9300 . ?
C04E C04G 1.371(9) . ?
C04F C050 1.378(8) . ?
C04G H04G 0.9300 . ?
C04H H04O 0.9300 . ?
C04H C05B 1.354(9) . ?
C04I H04I 0.9800 . ?
C04I C052 1.545(6) . ?
C04J H04R 0.9300 . ?
C04K H04A 0.9700 . ?
C04K H04B 0.9700 . ?
C04K C04W 1.507(9) . ?
C04L C05C 1.372(7) . ?
C04M C05E 1.394(7) . ?
C04N H04N 0.9300 . ?
C04N C04S 1.375(8) . ?
C04O H04 0.9300 . ?
C04O C04Z 1.376(7) . ?
C04P H04T 0.9700 . ?
C04P H04U 0.9700 . ?
C04P C04U 1.528(8) . ?
C04Q H04Q 0.9300 . ?
C04Q C05G 1.367(9) . ?
C04R H0AA 0.9700 . ?
C04R HD 0.9700 . ?
C04R C054 1.490(10) . ?
C04S H04S 0.9300 . ?
C04U H04V 0.9700 . ?
C04U H04W 0.9700 . ?
C04V H04F 0.9700 . ?
C04V H04H 0.9700 . ?
C04V C05K 1.529(8) . ?
C04W H04C 0.9700 . ?
C04W H04D 0.9700 . ?
C04X H04X 0.9300 . ?
C04X C04Y 1.385(9) . ?
C04Y H04Y 0.9300 . ?
C050 H050 0.9300 . ?
C050 C05F 1.368(9) . ?
C051 H05I 0.9700 . ?
C051 H05J 0.9700 . ?
C051 C05A 1.471(11) . ?
C052 H05A 0.9700 . ?
C052 H05B 0.9700 . ?
C052 C05D 1.526(7) . ?
C053 H053 0.9300 . ?
C053 C055 1.380(8) . ?
C054 H05U 0.9600 . ?
C054 H05V 0.9600 . ?
C054 H05W 0.9600 . ?
C055 H055 0.9300 . ?
C057 H05Q 0.9700 . ?
C057 H05R 0.9700 . ?
C058 H058 0.9300 . ?
C058 C05G 1.375(11) . ?
C059 H059 0.9300 . ?
C059 C05I 1.383(10) . ?
C05A H05K 0.9700 . ?
C05A H05L 0.9700 . ?
C05A C05H 1.509(9) . ?
C05B H05M 0.9300 . ?
C05C H05C 0.9300 . ?
C05D H05D 0.9700 . ?
C05D H05E 0.9700 . ?
C05D C05K 1.503(10) . ?
C05E H05S 0.9300 . ?
C05E C05I 1.360(9) . ?
C05F H05H 0.9300 . ?
C05G H05N 0.9300 . ?
C05H H05O 0.9700 . ?
C05H H05P 0.9700 . ?
C05I H05T 0.9300 . ?
C05K H05F 0.9700 . ?
C05K H05G 0.9700 . ?

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
C02E O00F H00F 109.5 . . ?
C028 O00G H00G 109.5 . . ?
C02B O00J H00J 109.5 . . ?
C02H O00L H00L 109.5 . . ?
N00V N00M H00M 119.5 . . ?
C01Y N00M H00M 119.5 . . ?
C01Y N00M N00V 121.0(4) . . ?
C02K O00Q H00Q 109.5 . . ?
C02N O00R H00R 109.5 . . ?
C01X N00T N00X 117.8(3) . . ?
C01G N00U N00W 118.2(3) . . ?
C02T N00V N00M 115.7(4) . . ?
C02R N00W N00U 118.6(3) . . ?
N00T N00X H00X 120.7 . . ?
C01W N00X N00T 118.7(3) . . ?
C01W N00X H00X 120.7 . . ?
C024 O00Y H00Y 109.5 . . ?
C01U O010 H010 109.5 . . ?
C03H O011 H011 109.5 . . ?
C02L N012 N014 119.0(4) . . ?
N01A N013 H013 119.6 . . ?
C029 N013 H013 119.6 . . ?
C029 N013 N01A 120.8(3) . . ?
N012 N014 H014 121.5 . . ?
C01K N014 N012 117.0(3) . . ?
C01K N014 H014 121.5 . . ?
N01B N016 H016 120.9 . . ?
C02G N016 H016 120.9 . . ?
C02G N016 N01B 118.1(3) . . ?
N01D N017 H017 119.1 . . ?
C023 N017 H017 119.1 . . ?
C023 N017 N01D 121.9(4) . . ?
C033 O019 H019 109.5 . . ?
C02Z N01A N013 116.5(4) . . ?
C02M N01B N016 119.3(3) . . ?
C031 O01C H01C 109.5 . . ?
C03I N01D N017 116.2(4) . . ?
C04R O01E H01E 109.5 . . ?
O00H C01G N00U 122.7(4) . . ?
O00H C01G C025 123.2(4) . . ?
N00U C01G C025 114.1(4) . . ?
N01J N01H H01H 119.2 . . ?
C03U N01H H01H 119.2 . . ?
C03U N01H N01J 121.6(4) . . ?
N01L N01I H01I 119.4 . . ?
C01P N01I H01I 119.4 . . ?
C01P N01I N01L 121.1(3) . . ?
C02X N01J N01H 115.9(4) . . ?
O00O C01K N014 123.0(4) . . ?
O00O C01K C02S 121.2(4) . . ?
N014 C01K C02S 115.8(4) . . ?
C03K N01L N01I 117.3(4) . . ?
N01O N01M H01M 121.1 . . ?
C03R N01M H01M 121.1 . . ?
C03R N01M N01O 117.8(4) . . ?
N01S N01N H01N 121.5 . . ?
C037 N01N H01N 121.5 . . ?
C037 N01N N01S 116.9(4) . . ?
C03S N01O N01M 119.8(4) . . ?
O00D C01P N01I 122.8(4) . . ?
O00D C01P C02D 122.9(4) . . ?
N01I C01P C02D 114.2(3) . . ?
C024 C01Q C02R 121.4(3) . . ?
C03J C01Q C024 119.4(4) . . ?
C03J C01Q C02R 119.1(4) . . ?
C047 N01R N027 117.3(4) . . ?
C03A N01S N01N 119.0(4) . . ?
C04T O01T H01T 109.5 . . ?
O010 C01U C026 122.3(4) . . ?
O010 C01U C02P 119.8(5) . . ?
C026 C01U C02P 117.9(5) . . ?
C03H C01V C02T 122.0(4) . . ?
C04A C01V C02T 118.7(4) . . ?
C04A C01V C03H 119.2(4) . . ?
O00K C01W N00X 123.1(3) . . ?
O00K C01W C021 122.7(3) . . ?
N00X C01W C021 114.1(3) . . ?
N00T C01X C022 118.8(4) . . ?
N00M C01Y C02O 112.7(4) . . ?
O00S C01Y N00M 122.6(4) . . ?
O00S C01Y C02O 124.6(4) . . ?
C02B C020 Cl03 118.6(4) . . ?
C02C C020 Cl03 119.1(4) . . ?
C02C C020 C02B 122.3(4) . . ?
C01W C021 H021 109.3 . . ?
C01W C021 C02F 112.1(3) . . ?
C01W C021 C03O 107.2(3) . . ?
C02F C021 H021 109.3 . . ?
C02F C021 C03O 109.6(3) . . ?
C03O C021 H021 109.3 . . ?
C02W C022 C01X 118.1(4) . . ?
C033 C022 C01X 122.1(4) . . ?
C033 C022 C02W 119.8(4) . . ?
O00E C023 N017 124.0(4) . . ?
O00E C023 C02Q 122.5(4) . . ?
N017 C023 C02Q 113.5(4) . . ?
O00Y C024 C01Q 122.5(4) . . ?
O00Y C024 C03Y 120.0(4) . . ?
C03Y C024 C01Q 117.5(4) . . ?
C01G C025 H025 109.3 . . ?
C01G C025 C02D 112.3(3) . . ?
C01G C025 C03B 106.5(3) . . ?
C02D C025 H025 109.3 . . ?
C02D C025 C03B 110.0(3) . . ?
C03B C025 H025 109.3 . . ?
C01U C026 C02M 121.6(4) . . ?
C01U C026 C046 119.2(4) . . ?
C046 C026 C02M 119.2(4) . . ?
N01R N027 H027 119.8 . . ?
C02A N027 N01R 120.4(4) . . ?
C02A N027 H027 119.8 . . ?
O00G C028 C043 120.4(4) . . ?
O00G C028 C04M 121.4(4) . . ?
C043 C028 C04M 118.2(4) . . ?
O00I C029 N013 123.8(4) . . ?
O00I C029 C02F 123.3(4) . . ?
N013 C029 C02F 112.8(3) . . ?
O00N C02A N027 123.6(4) . . ?
O00N C02A C042 123.7(4) . . ?
N027 C02A C042 112.6(4) . . ?
O00J C02B C020 118.9(4) . . ?
O00J C02B C02V 123.8(4) . . ?
C020 C02B C02V 117.2(4) . . ?
C020 C02C H02C 119.9 . . ?
C020 C02C C03Z 120.2(4) . . ?
C03Z C02C H02C 119.9 . . ?
C01P C02D C025 111.4(3) . . ?
C01P C02D H02D 108.4 . . ?
C01P C02D C03G 110.1(3) . . ?
C025 C02D H02D 108.4 . . ?
C03G C02D C025 110.1(4) . . ?
C03G C02D H02D 108.4 . . ?
O00F C02E C02U 122.8(4) . . ?
O00F C02E C04L 119.7(4) . . ?
C02U C02E C04L 117.4(4) . . ?
C021 C02F H02F 108.6 . . ?
C029 C02F C021 113.4(3) . . ?
C029 C02F H02F 108.6 . . ?
C029 C02F C03W 107.3(4) . . ?
C03W C02F C021 110.1(4) . . ?
C03W C02F H02F 108.6 . . ?
O00P C02G N016 122.0(4) . . ?
O00P C02G C02I 122.3(4) . . ?
N016 C02G C02I 115.7(4) . . ?
O00L C02H C039 120.0(4) . . ?
O00L C02H C03X 122.9(4) . . ?
C039 C02H C03X 117.1(5) . . ?
C02G C02I H02I 109.2 . . ?
C02G C02I C02J 110.1(4) . . ?
C02G C02I C03V 107.5(4) . . ?
C02J C02I H02I 109.2 . . ?
C03V C02I H02I 109.2 . . ?
C03V C02I C02J 111.6(4) . . ?
C02I C02J H02J 109.0 . . ?
C02I C02J C05H 111.3(4) . . ?
C03R C02J C02I 111.4(4) . . ?
C03R C02J H02J 109.0 . . ?
C03R C02J C05H 107.2(4) . . ?
C05H C02J H02J 109.0 . . ?
O00Q C02K C030 123.3(4) . . ?
O00Q C02K C032 118.7(5) . . ?
C032 C02K C030 118.1(4) . . ?
N012 C02L H02L 120.5 . . ?
N012 C02L C02V 118.9(4) . . ?
C02V C02L H02L 120.5 . . ?
N01B C02M C026 119.7(4) . . ?
N01B C02M H02M 120.1 . . ?
C026 C02M H02M 120.1 . . ?
O00R C02N C036 122.2(4) . . ?
O00R C02N C041 119.4(4) . . ?
C041 C02N C036 118.4(4) . . ?
C01Y C02O H02O 108.7 . . ?
C01Y C02O C03E 109.9(4) . . ?
C01Y C02O C042 111.2(4) . . ?
C03E C02O H02O 108.7 . . ?
C042 C02O H02O 108.7 . . ?
C042 C02O C03E 109.6(3) . . ?
C01U C02P Cl09 118.1(4) . . ?
C04H C02P Cl09 119.0(4) . . ?
C04H C02P C01U 122.9(5) . . ?
C023 C02Q H02Q 108.1 . . ?
C023 C02Q C02S 111.7(3) . . ?
C023 C02Q C03F 109.8(3) . . ?
C02S C02Q H02Q 108.1 . . ?
C03F C02Q H02Q 108.1 . . ?
C03F C02Q C02S 111.1(4) . . ?
N00W C02R C01Q 120.0(4) . . ?
N00W C02R H02R 120.0 . . ?
C01Q C02R H02R 120.0 . . ?
C01K C02S C02Q 111.0(4) . . ?
C01K C02S H02S 109.6 . . ?
C01K C02S C03N 107.8(3) . . ?
C02Q C02S H02S 109.6 . . ?
C02Q C02S C03N 109.2(4) . . ?
C03N C02S H02S 109.6 . . ?
N00V C02T C01V 121.4(4) . . ?
N00V C02T H02T 119.3 . . ?
C01V C02T H02T 119.3 . . ?
C02E C02U C03I 120.6(4) . . ?
C02E C02U C03Q 119.9(4) . . ?
C03Q C02U C03I 119.5(4) . . ?
C02B C02V C02L 121.9(4) . . ?
C03P C02V C02B 119.7(4) . . ?
C03P C02V C02L 118.4(4) . . ?
C022 C02W H02W 120.0 . . ?
C03C C02W C022 120.0(5) . . ?
C03C C02W H02W 120.0 . . ?
N01J C02X H02X 119.7 . . ?
N01J C02X C036 120.7(4) . . ?
C036 C02X H02X 119.7 . . ?
C030 C02Y H02Y 119.7 . . ?
C04E C02Y H02Y 119.7 . . ?
C04E C02Y C030 120.6(5) . . ?
N01A C02Z H02Z 118.9 . . ?
N01A C02Z C04M 122.2(4) . . ?
C04M C02Z H02Z 118.9 . . ?
C02K C030 C02Y 119.2(4) . . ?
C02K C030 C03A 122.6(4) . . ?
C02Y C030 C03A 118.2(5) . . ?
O01C C031 C03M 122.1(4) . . ?
O01C C031 C04F 119.4(5) . . ?
C04F C031 C03M 118.6(5) . . ?
C02K C032 Cl06 118.9(4) . . ?
C04G C032 Cl06 118.8(4) . . ?
C04G C032 C02K 122.2(5) . . ?
O019 C033 C022 122.5(4) . . ?
O019 C033 C04Z 119.5(4) . . ?
C04Z C033 C022 118.0(4) . . ?
C04Q C034 C03S 120.3(5) . . ?
C04Q C034 C04T 118.1(5) . . ?
C04T C034 C03S 121.5(5) . . ?
C03U C035 H035 108.3 . . ?
C03U C035 C04I 113.0(3) . . ?
C03U C035 C04V 108.5(4) . . ?
C04I C035 H035 108.3 . . ?
C04I C035 C04V 110.5(4) . . ?
C04V C035 H035 108.3 . . ?
C02N C036 C02X 121.7(4) . . ?
C02N C036 C040 119.9(4) . . ?
C040 C036 C02X 118.4(4) . . ?
O018 C037 N01N 121.9(4) . . ?
O018 C037 C04I 122.8(4) . . ?
N01N C037 C04I 115.3(4) . . ?
H03F C038 H03G 108.0 . . ?
C03E C038 H03F 109.4 . . ?
C03E C038 H03G 109.4 . . ?
C03E C038 C048 111.0(5) . . ?
C048 C038 H03F 109.4 . . ?
C048 C038 H03G 109.4 . . ?
C02H C039 Cl02 117.9(4) . . ?
C04B C039 Cl02 120.2(4) . . ?
C04B C039 C02H 121.8(5) . . ?
N01S C03A C030 118.7(4) . . ?
N01S C03A H03E 120.7 . . ?
C030 C03A H03E 120.7 . . ?
C025 C03B H03O 109.2 . . ?
C025 C03B H03R 109.2 . . ?
H03O C03B H03R 107.9 . . ?
C04U C03B C025 111.9(4) . . ?
C04U C03B H03O 109.2 . . ?
C04U C03B H03R 109.2 . . ?
C02W C03C H03X 119.8 . . ?
C04O C03C C02W 120.4(5) . . ?
C04O C03C H03X 119.8 . . ?
H1AA O03D H 109.4 . . ?
C02O C03E H03H 109.5 . . ?
C02O C03E H03J 109.5 . . ?
C038 C03E C02O 110.9(4) . . ?
C038 C03E H03H 109.5 . . ?
C038 C03E H03J 109.5 . . ?
H03H C03E H03J 108.0 . . ?
C02Q C03F H03A 109.5 . . ?
C02Q C03F H03B 109.5 . . ?
C02Q C03F C04W 110.8(4) . . ?
H03A C03F H03B 108.1 . . ?
C04W C03F H03A 109.5 . . ?
C04W C03F H03B 109.5 . . ?
C02D C03G H03T 109.3 . . ?
C02D C03G H03U 109.3 . . ?
C02D C03G C04P 111.5(4) . . ?
H03T C03G H03U 108.0 . . ?
C04P C03G H03T 109.3 . . ?
C04P C03G H03U 109.3 . . ?
O011 C03H C01V 122.7(4) . . ?
O011 C03H C03L 119.2(5) . . ?
C03L C03H C01V 118.1(4) . . ?
N01D C03I C02U 121.4(4) . . ?
N01D C03I H03I 119.3 . . ?
C02U C03I H03I 119.3 . . ?
C01Q C03J H03V 119.4 . . ?
C055 C03J C01Q 121.1(4) . . ?
C055 C03J H03V 119.4 . . ?
N01L C03K H03W 119.0 . . ?
N01L C03K C03X 122.0(4) . . ?
C03X C03K H03W 119.0 . . ?
C03H C03L Cl08 119.6(4) . . ?
C04Y C03L Cl08 118.2(4) . . ?
C04Y C03L C03H 122.2(5) . . ?
C031 C03M C047 121.4(4) . . ?
C031 C03M C04C 119.7(4) . . ?
C04C C03M C047 119.0(5) . . ?
C02S C03N H03C 109.2 . . ?
C02S C03N H03D 109.2 . . ?
H03C C03N H03D 107.9 . . ?
C04K C03N C02S 112.0(4) . . ?
C04K C03N H03C 109.2 . . ?
C04K C03N H03D 109.2 . . ?
C021 C03O H03Y 109.2 . . ?
C021 C03O HA 109.2 . . ?
H03Y C03O HA 107.9 . . ?
C045 C03O C021 112.1(4) . . ?
C045 C03O H03Y 109.2 . . ?
C045 C03O HA 109.2 . . ?
C02V C03P H03P 119.4 . . ?
C03Z C03P C02V 121.2(5) . . ?
C03Z C03P H03P 119.4 . . ?
C02U C03Q H03Q 119.7 . . ?
C044 C03Q C02U 120.7(5) . . ?
C044 C03Q H03Q 119.7 . . ?
O015 C03R N01M 122.2(5) . . ?
O015 C03R C02J 122.4(4) . . ?
N01M C03R C02J 115.2(4) . . ?
N01O C03S C034 119.8(4) . . ?
N01O C03S H03S 120.1 . . ?
C034 C03S H03S 120.1 . . ?
H03K C03T H03L 108.0 . . ?
C042 C03T H03K 109.4 . . ?
C042 C03T H03L 109.4 . . ?
C042 C03T C048 111.2(5) . . ?
C048 C03T H03K 109.4 . . ?
C048 C03T H03L 109.4 . . ?
O00Z C03U N01H 124.2(4) . . ?
O00Z C03U C035 123.5(4) . . ?
N01H C03U C035 112.3(4) . . ?
C02I C03V H03M 109.0 . . ?
C02I C03V H03N 109.0 . . ?
H03M C03V H03N 107.8 . . ?
C051 C03V C02I 112.8(5) . . ?
C051 C03V H03M 109.0 . . ?
C051 C03V H03N 109.0 . . ?
C02F C03W H03 109.3 . . ?
C02F C03W HB 109.3 . . ?
H03 C03W HB 108.0 . . ?
C057 C03W C02F 111.6(5) . . ?
C057 C03W H03 109.3 . . ?
C057 C03W HB 109.3 . . ?
C02H C03X C03K 120.6(4) . . ?
C049 C03X C02H 120.0(5) . . ?
C049 C03X C03K 119.4(5) . . ?
C024 C03Y Cl0B 119.1(4) . . ?
C053 C03Y Cl0B 117.9(4) . . ?
C053 C03Y C024 122.9(5) . . ?
C02C C03Z C03P 119.4(5) . . ?
C02C C03Z H03Z 120.3 . . ?
C03P C03Z H03Z 120.3 . . ?
C036 C040 H040 119.9 . . ?
C04S C040 C036 120.3(5) . . ?
C04S C040 H040 119.9 . . ?
C02N C041 Cl04 118.9(4) . . ?
C02N C041 C04N 121.8(4) . . ?
C04N C041 Cl04 119.3(3) . . ?
C02A C042 H042 108.7 . . ?
C02O C042 C02A 110.1(3) . . ?
C02O C042 H042 108.7 . . ?
C03T C042 C02A 109.3(4) . . ?
C03T C042 C02O 111.3(4) . . ?
C03T C042 H042 108.7 . . ?
C028 C043 Cl05 119.4(4) . . ?
C059 C043 Cl05 118.9(4) . . ?
C059 C043 C028 121.7(5) . . ?
C03Q C044 H044 119.8 . . ?
C03Q C044 C05C 120.5(5) . . ?
C05C C044 H044 119.8 . . ?
C03O C045 H04Z 109.6 . . ?
C03O C045 HC 109.6 . . ?
H04Z C045 HC 108.1 . . ?
C057 C045 C03O 110.4(5) . . ?
C057 C045 H04Z 109.6 . . ?
C057 C045 HC 109.6 . . ?
C026 C046 H046 120.2 . . ?
C05B C046 C026 119.6(5) . . ?
C05B C046 H046 120.2 . . ?
N01R C047 C03M 121.2(4) . . ?
N01R C047 H047 119.4 . . ?
C03M C047 H047 119.4 . . ?
C038 C048 H04J 109.5 . . ?
C038 C048 H04K 109.5 . . ?
C03T C048 C038 110.7(4) . . ?
C03T C048 H04J 109.5 . . ?
C03T C048 H04K 109.5 . . ?
H04J C048 H04K 108.1 . . ?
C03X C049 H049 119.4 . . ?
C04J C049 C03X 121.2(6) . . ?
C04J C049 H049 119.4 . . ?
C01V C04A H04L 119.4 . . ?
C04X C04A C01V 121.2(5) . . ?
C04X C04A H04L 119.4 . . ?
C039 C04B H04P 119.5 . . ?
C039 C04B C04J 121.0(5) . . ?
C04J C04B H04P 119.5 . . ?
C03M C04C H04M 119.7 . . ?
C05F C04C C03M 120.5(5) . . ?
C05F C04C H04M 119.7 . . ?
C04T C04D Cl0C 118.8(5) . . ?
C058 C04D Cl0C 118.6(5) . . ?
C058 C04D C04T 122.7(6) . . ?
C02Y C04E H04E 120.0 . . ?
C04G C04E C02Y 120.0(6) . . ?
C04G C04E H04E 120.0 . . ?
C031 C04F Cl0A 118.9(4) . . ?
C050 C04F Cl0A 120.2(4) . . ?
C050 C04F C031 120.9(5) . . ?
C032 C04G C04E 119.8(5) . . ?
C032 C04G H04G 120.1 . . ?
C04E C04G H04G 120.1 . . ?
C02P C04H H04O 120.3 . . ?
C02P C04H C05B 119.4(5) . . ?
C05B C04H H04O 120.3 . . ?
C035 C04I H04I 110.3 . . ?
C035 C04I C052 109.1(4) . . ?
C037 C04I C035 109.6(3) . . ?
C037 C04I H04I 110.3 . . ?
C037 C04I C052 107.0(4) . . ?
C052 C04I H04I 110.3 . . ?
C049 C04J H04R 120.5 . . ?
C04B C04J C049 118.9(5) . . ?
C04B C04J H04R 120.5 . . ?
C03N C04K H04A 109.1 . . ?
C03N C04K H04B 109.1 . . ?
H04A C04K H04B 107.9 . . ?
C04W C04K C03N 112.4(5) . . ?
C04W C04K H04A 109.1 . . ?
C04W C04K H04B 109.1 . . ?
C02E C04L Cl01 118.6(4) . . ?
C05C C04L Cl01 118.7(4) . . ?
C05C C04L C02E 122.7(5) . . ?
C028 C04M C02Z 121.7(4) . . ?
C05E C04M C028 118.9(5) . . ?
C05E C04M C02Z 119.4(5) . . ?
C041 C04N H04N 120.4 . . ?
C04S C04N C041 119.3(4) . . ?
C04S C04N H04N 120.4 . . ?
C03C C04O H04 120.3 . . ?
C03C C04O C04Z 119.4(4) . . ?
C04Z C04O H04 120.3 . . ?
C03G C04P H04T 109.4 . . ?
C03G C04P H04U 109.4 . . ?
C03G C04P C04U 111.1(4) . . ?
H04T C04P H04U 108.0 . . ?
C04U C04P H04T 109.4 . . ?
C04U C04P H04U 109.4 . . ?
C034 C04Q H04Q 119.4 . . ?
C05G C04Q C034 121.3(6) . . ?
C05G C04Q H04Q 119.4 . . ?
O01E C04R H0AA 108.8 . . ?
O01E C04R HD 108.8 . . ?
O01E C04R C054 113.8(6) . . ?
H0AA C04R HD 107.7 . . ?
C054 C04R H0AA 108.8 . . ?
C054 C04R HD 108.8 . . ?
C040 C04S C04N 120.4(4) . . ?
C040 C04S H04S 119.8 . . ?
C04N C04S H04S 119.8 . . ?
O01T C04T C034 122.9(5) . . ?
O01T C04T C04D 118.7(5) . . ?
C04D C04T C034 118.4(6) . . ?
C03B C04U C04P 111.7(5) . . ?
C03B C04U H04V 109.3 . . ?
C03B C04U H04W 109.3 . . ?
C04P C04U H04V 109.3 . . ?
C04P C04U H04W 109.3 . . ?
H04V C04U H04W 107.9 . . ?
C035 C04V H04F 109.6 . . ?
C035 C04V H04H 109.6 . . ?
H04F C04V H04H 108.1 . . ?
C05K C04V C035 110.2(5) . . ?
C05K C04V H04F 109.6 . . ?
C05K C04V H04H 109.6 . . ?
C03F C04W H04C 109.3 . . ?
C03F C04W H04D 109.3 . . ?
C04K C04W C03F 111.6(5) . . ?
C04K C04W H04C 109.3 . . ?
C04K C04W H04D 109.3 . . ?
H04C C04W H04D 108.0 . . ?
C04A C04X H04X 120.1 . . ?
C04A C04X C04Y 119.8(5) . . ?
C04Y C04X H04X 120.1 . . ?
C03L C04Y C04X 119.4(5) . . ?
C03L C04Y H04Y 120.3 . . ?
C04X C04Y H04Y 120.3 . . ?
C033 C04Z Cl07 118.9(4) . . ?
C04O C04Z Cl07 118.7(4) . . ?
C04O C04Z C033 122.4(5) . . ?
C04F C050 H050 119.8 . . ?
C05F C050 C04F 120.4(5) . . ?
C05F C050 H050 119.8 . . ?
C03V C051 H05I 109.6 . . ?
C03V C051 H05J 109.6 . . ?
H05I C051 H05J 108.2 . . ?
C05A C051 C03V 110.1(5) . . ?
C05A C051 H05I 109.6 . . ?
C05A C051 H05J 109.6 . . ?
C04I C052 H05A 109.1 . . ?
C04I C052 H05B 109.1 . . ?
H05A C052 H05B 107.8 . . ?
C05D C052 C04I 112.5(4) . . ?
C05D C052 H05A 109.1 . . ?
C05D C052 H05B 109.1 . . ?
C03Y C053 H053 120.3 . . ?
C03Y C053 C055 119.3(5) . . ?
C055 C053 H053 120.3 . . ?
C04R C054 H05U 109.5 . . ?
C04R C054 H05V 109.5 . . ?
C04R C054 H05W 109.5 . . ?
H05U C054 H05V 109.5 . . ?
H05U C054 H05W 109.5 . . ?
H05V C054 H05W 109.5 . . ?
C03J C055 C053 119.7(4) . . ?
C03J C055 H055 120.2 . . ?
C053 C055 H055 120.2 . . ?
C03W C057 H05Q 109.1 . . ?
C03W C057 H05R 109.1 . . ?
C045 C057 C03W 112.7(4) . . ?
C045 C057 H05Q 109.1 . . ?
C045 C057 H05R 109.1 . . ?
H05Q C057 H05R 107.8 . . ?
C04D C058 H058 120.5 . . ?
C04D C058 C05G 118.9(6) . . ?
C05G C058 H058 120.5 . . ?
C043 C059 H059 119.7 . . ?
C043 C059 C05I 120.7(5) . . ?
C05I C059 H059 119.7 . . ?
C051 C05A H05K 109.4 . . ?
C051 C05A H05L 109.4 . . ?
C051 C05A C05H 111.2(6) . . ?
H05K C05A H05L 108.0 . . ?
C05H C05A H05K 109.4 . . ?
C05H C05A H05L 109.4 . . ?
C046 C05B H05M 119.5 . . ?
C04H C05B C046 121.0(5) . . ?
C04H C05B H05M 119.5 . . ?
C044 C05C H05C 120.6 . . ?
C04L C05C C044 118.9(5) . . ?
C04L C05C H05C 120.6 . . ?
C052 C05D H05D 109.1 . . ?
C052 C05D H05E 109.1 . . ?
H05D C05D H05E 107.9 . . ?
C05K C05D C052 112.3(5) . . ?
C05K C05D H05D 109.1 . . ?
C05K C05D H05E 109.1 . . ?
C04M C05E H05S 119.0 . . ?
C05I C05E C04M 122.1(6) . . ?
C05I C05E H05S 119.0 . . ?
C04C C05F H05H 120.1 . . ?
C050 C05F C04C 119.8(5) . . ?
C050 C05F H05H 120.1 . . ?
C04Q C05G C058 120.6(7) . . ?
C04Q C05G H05N 119.7 . . ?
C058 C05G H05N 119.7 . . ?
C02J C05H H05O 109.0 . . ?
C02J C05H H05P 109.0 . . ?
C05A C05H C02J 112.7(5) . . ?
C05A C05H H05O 109.0 . . ?
C05A C05H H05P 109.0 . . ?
H05O C05H H05P 107.8 . . ?
C059 C05I H05T 120.8 . . ?
C05E C05I C059 118.4(6) . . ?
C05E C05I H05T 120.8 . . ?
C04V C05K H05F 109.5 . . ?
C04V C05K H05G 109.5 . . ?
C05D C05K C04V 110.7(6) . . ?
C05D C05K H05F 109.5 . . ?
C05D C05K H05G 109.5 . . ?
H05F C05K H05G 108.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.158
_oxdiff_exptl_absorpt_empirical_full_min 0.675
####################################################################### 
# 
# 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_zxg-wm-2
_database_code_depnum_ccdc_archive 'CCDC 1900301'
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 Cl2 N4 O4, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C23.50 H25.50 Cl2 N4.50 O4.50'
_chemical_formula_weight         513.88
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7597(4)
_cell_length_b                   13.1892(3)
_cell_length_c                   25.4130(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.013(2)
_cell_angle_gamma                90
_cell_volume                     4935.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    290.4(4)
_cell_measurement_theta_max      72.4000
_cell_measurement_theta_min      4.3880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26531
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.666
_diffrn_reflns_theta_min         4.501
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.4(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   19.00  103.00   1.0000    1.9000
omega____ theta____ kappa____ phi______ frames
    -       36.1671   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   19.00  103.00   1.0000    1.9000
omega____ theta____ kappa____ phi______ frames
    -       36.1671   57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   26.00   1.0000    1.9000
omega____ theta____ kappa____ phi______ frames
    -       36.1671   94.0000 -131.4194 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00   53.00   1.0000    1.9000
omega____ theta____ kappa____ phi______ frames
    -       36.1671  -57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   75.00   1.0000    1.9000
omega____ theta____ kappa____ phi______ frames
    -       36.1671  -99.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   75.00   1.0000    1.9000
omega____ theta____ kappa____ phi______ frames
    -       36.1671  -99.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega  -31.00   53.00   1.0000    1.9000
omega____ theta____ kappa____ phi______ frames
    -       36.1671  -57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   91.00   1.0000    7.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   98.00   1.0000    7.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 10 omega   87.00  178.00   1.0000    7.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00  116.00   1.0000    7.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
 12 omega  100.00  178.00   1.0000    7.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000    7.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00  116.00   1.0000    7.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   98.00   1.0000    7.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   91.00   1.0000    7.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00  115.00   1.0000    7.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0068014000
_diffrn_orient_matrix_UB_12      0.1007488000
_diffrn_orient_matrix_UB_13      -0.0307235000
_diffrn_orient_matrix_UB_21      0.0101238000
_diffrn_orient_matrix_UB_22      -0.0581221000
_diffrn_orient_matrix_UB_23      -0.0519171000
_diffrn_orient_matrix_UB_31      -0.1037864000
_diffrn_orient_matrix_UB_32      -0.0122564000
_diffrn_orient_matrix_UB_33      -0.0072896000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8179
_reflns_number_total             9654
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1216P)²+1.3263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1853
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00U(H00U), C00W(H00W), C00Z(H00Z), C016(H016)
2.b Secondary CH2 refined with riding coordinates:
 C01I(H01A,H01D), C01K(H01E,H01F), C01O(H01T,H01U), C01R(H01V,H01W), C01S(H01G,
 H01I), C01T(H01X,H01Y), C01V(H01Z,HB), C01W(H01K,H01M)
2.c Aromatic/amide H refined with riding coordinates:
 N00D(H00D), N00G(H00G), N00I(H00I), N00J(H00J), C00T(H00T), C00V(H00V),
 C00X(H00X), C012(H012), C013(H013), C01A(H01O), C01B(H01B), C01C(H01C),
 C01E(H01Q), C01F(H01R), C01G(H01S), C01H(H01H), C01J(H01J), C01L(H01L),
 C01N(H01N), C01P(H01P), C01Q(H01)
2.d Idealised Me refined as rotating group:
 C01U(H0AA,H,HA), C01X(H1AA,HC,HD)
2.e Idealised tetrahedral OH refined as rotating group:
 O005(H005), O006(H006), O008(H008), O009(H009)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl01 Cl 0.66984(5) 0.66222(7) 0.54522(3) 0.0697(2) Uani 1 1 d . . . . .
Cl02 Cl 0.22169(5) 0.70105(7) 0.67110(3) 0.0660(2) Uani 1 1 d . . . . .
Cl03 Cl 0.61442(6) -0.12284(7) 0.41987(4) 0.0778(3) Uani 1 1 d . . . . .
Cl04 Cl 0.13541(6) -0.18195(6) 0.43372(4) 0.0759(2) Uani 1 1 d . . . . .
O005 O 0.18056(10) 0.64528(14) 0.56155(7) 0.0478(4) Uani 1 1 d . . . . .
H005 H 0.1718 0.6238 0.5313 0.072 Uiso 1 1 calc GR . . . .
O006 O 0.10340(12) 0.02790(14) 0.40311(8) 0.0530(4) Uani 1 1 d . . . . .
H006 H 0.0936 0.0884 0.3980 0.079 Uiso 1 1 calc GR . . . .
O007 O 0.34855(11) 0.51654(15) 0.34776(6) 0.0498(4) Uani 1 1 d . . . . .
O008 O 0.55579(11) 0.61985(16) 0.44989(7) 0.0520(4) Uani 1 1 d . . . . .
H008 H 0.5265 0.6008 0.4231 0.078 Uiso 1 1 calc GR . . . .
O009 O 0.51102(13) 0.04059(15) 0.36812(8) 0.0576(5) Uani 1 1 d . . . . .
H009 H 0.4765 0.0781 0.3505 0.086 Uiso 1 1 calc GR . . . .
O00A O 0.43036(12) 0.26513(16) 0.27463(8) 0.0604(5) Uani 1 1 d . . . . .
O00B O 0.12709(12) 0.31049(15) 0.34926(9) 0.0628(5) Uani 1 1 d . . . . .
O00C O 0.05546(12) 0.5611(2) 0.43359(8) 0.0666(6) Uani 1 1 d . . . . .
N00D N 0.20337(12) 0.56325(15) 0.41732(7) 0.0399(4) Uani 1 1 d . . . . .
H00D H 0.2443 0.5528 0.3955 0.048 Uiso 1 1 calc R . . . .
N00E N 0.22633(12) 0.59301(14) 0.46808(7) 0.0379(4) Uani 1 1 d . . . . .
N00F N 0.00678(13) 0.19276(14) 0.39703(8) 0.0424(4) Uani 1 1 d . . . . .
N00G N 0.31793(13) 0.23308(16) 0.32819(7) 0.0448(4) Uani 1 1 d . . . . .
H00G H 0.2648 0.2489 0.3374 0.054 Uiso 1 1 calc R . . . .
N00H N 0.36603(13) 0.15563(15) 0.35289(8) 0.0436(4) Uani 1 1 d . . . . .
N00I N -0.00748(13) 0.29328(15) 0.38503(9) 0.0465(4) Uani 1 1 d . . . . .
H00I H -0.0554 0.3233 0.3946 0.056 Uiso 1 1 calc R . . . .
N00J N 0.48011(13) 0.52863(18) 0.30757(8) 0.0487(5) Uani 1 1 d . . . . .
H00J H 0.5062 0.5215 0.2786 0.058 Uiso 1 1 calc R . . . .
N00K N 0.52979(13) 0.56448(16) 0.35169(8) 0.0447(4) Uani 1 1 d . . . . .
O00L O 0.60190(16) 0.4567(2) 0.23889(9) 0.0816(7) Uani 1 1 d . . . . .
N00M N 0.66650(16) 0.34825(19) 0.18497(9) 0.0559(5) Uani 1 1 d . . . . .
C00N C -0.05003(15) 0.03846(17) 0.43014(8) 0.0387(4) Uani 1 1 d . . . . .
C00O C 0.03023(15) -0.01532(17) 0.42300(8) 0.0407(4) Uani 1 1 d . . . . .
C00P C 0.33577(14) 0.63506(16) 0.53714(8) 0.0381(4) Uani 1 1 d . . . . .
C00Q C 0.27063(14) 0.65384(16) 0.57384(9) 0.0387(4) Uani 1 1 d . . . . .
C00R C 0.64458(14) 0.62032(16) 0.44148(9) 0.0405(4) Uani 1 1 d . . . . .
C00S C 0.35582(15) 0.28452(18) 0.28881(9) 0.0427(5) Uani 1 1 d . . . . .
C00T C -0.05840(15) 0.14567(18) 0.41730(9) 0.0413(5) Uani 1 1 d . . . . .
H00T H -0.1113 0.1803 0.4238 0.050 Uiso 1 1 calc R . . . .
C00U C 0.29565(15) 0.36766(18) 0.26409(8) 0.0416(5) Uani 1 1 d . . . . .
H00U H 0.2467 0.3821 0.2871 0.050 Uiso 1 1 calc R . . . .
C00V C 0.30990(14) 0.60363(17) 0.48313(9) 0.0398(4) Uani 1 1 d . . . . .
H00V H 0.3544 0.5914 0.4597 0.048 Uiso 1 1 calc R . . . .
C00W C 0.35044(15) 0.46466(18) 0.25675(8) 0.0417(5) Uani 1 1 d . . . . .
H00W H 0.3997 0.4488 0.2342 0.050 Uiso 1 1 calc R . . . .
C00X C 0.33006(16) 0.10887(18) 0.39009(9) 0.0448(5) Uani 1 1 d . . . . .
H00X H 0.2724 0.1271 0.3993 0.054 Uiso 1 1 calc R . . . .
C00Y C 0.05334(15) 0.34536(17) 0.35828(9) 0.0422(5) Uani 1 1 d . . . . .
C00Z C 0.01874(14) 0.44700(17) 0.33784(9) 0.0409(5) Uani 1 1 d . . . . .
H00Z H -0.0331 0.4670 0.3576 0.049 Uiso 1 1 calc R . . . .
C010 C 0.67690(15) 0.59995(17) 0.39204(10) 0.0432(5) Uani 1 1 d . . . . .
C011 C 0.39228(15) 0.50475(17) 0.30898(8) 0.0398(4) Uani 1 1 d . . . . .
C012 C 0.42767(15) 0.6460(2) 0.55300(10) 0.0479(5) Uani 1 1 d . . . . .
H012 H 0.4711 0.6326 0.5291 0.058 Uiso 1 1 calc R . . . .
C013 C -0.12324(16) -0.0113(2) 0.45052(9) 0.0465(5) Uani 1 1 d . . . . .
H013 H -0.1765 0.0244 0.4552 0.056 Uiso 1 1 calc R . . . .
C014 C 0.37883(16) 0.02706(18) 0.41832(9) 0.0441(5) Uani 1 1 d . . . . .
C015 C 0.30112(16) 0.68242(19) 0.62447(9) 0.0453(5) Uani 1 1 d . . . . .
C016 C 0.09173(15) 0.52973(18) 0.34452(9) 0.0425(5) Uani 1 1 d . . . . .
H016 H 0.1466 0.5075 0.3283 0.051 Uiso 1 1 calc R . . . .
C017 C 0.46584(16) -0.00328(18) 0.40625(9) 0.0452(5) Uani 1 1 d . . . . .
C018 C 0.11412(14) 0.55077(17) 0.40264(9) 0.0418(5) Uani 1 1 d . . . . .
C019 C 0.03448(17) -0.11654(18) 0.43785(9) 0.0474(5) Uani 1 1 d . . . . .
C01A C -0.03836(19) -0.16507(19) 0.45773(10) 0.0532(6) Uani 1 1 d . . . . .
H01O H -0.0341 -0.2332 0.4670 0.064 Uiso 1 1 calc R . . . .
C01B C 0.61545(16) 0.5725(2) 0.34755(10) 0.0488(5) Uani 1 1 d . . . . .
H01B H 0.6387 0.5603 0.3151 0.059 Uiso 1 1 calc R . . . .
C01C C 0.80030(16) 0.63635(19) 0.47744(11) 0.0520(6) Uani 1 1 d . . . . .
H01C H 0.8414 0.6482 0.5062 0.062 Uiso 1 1 calc R . . . .
C01D C 0.70825(16) 0.63966(17) 0.48354(10) 0.0458(5) Uani 1 1 d . . . . .
C01E C 0.39169(18) 0.6952(2) 0.63977(10) 0.0533(6) Uani 1 1 d . . . . .
H01Q H 0.4098 0.7161 0.6738 0.064 Uiso 1 1 calc R . . . .
C01F C -0.11790(18) -0.1123(2) 0.46389(10) 0.0530(6) Uani 1 1 d . . . . .
H01R H -0.1675 -0.1449 0.4770 0.064 Uiso 1 1 calc R . . . .
C01G C 0.45518(16) 0.6764(2) 0.60348(10) 0.0548(6) Uani 1 1 d . . . . .
H01S H 0.5167 0.6843 0.6132 0.066 Uiso 1 1 calc R . . . .
C01H C 0.76978(17) 0.5981(2) 0.38660(12) 0.0546(6) Uani 1 1 d . . . . .
H01H H 0.7908 0.5848 0.3536 0.066 Uiso 1 1 calc R . . . .
C01I C 0.2539(2) 0.3307(2) 0.21017(10) 0.0586(6) Uani 1 1 d . . . . .
H01A H 0.3021 0.3112 0.1882 0.070 Uiso 1 1 calc R . . . .
H01D H 0.2166 0.2714 0.2153 0.070 Uiso 1 1 calc R . . . .
C01J C 0.33746(19) -0.0221(2) 0.45903(11) 0.0552(6) Uani 1 1 d . . . . .
H01J H 0.2798 -0.0019 0.4674 0.066 Uiso 1 1 calc R . . . .
C01K C 0.29111(19) 0.5471(2) 0.22963(10) 0.0532(6) Uani 1 1 d . . . . .
H01E H 0.2438 0.5664 0.2523 0.064 Uiso 1 1 calc R . . . .
H01F H 0.3279 0.6066 0.2241 0.064 Uiso 1 1 calc R . . . .
C01L C 0.83138(17) 0.6154(2) 0.42856(13) 0.0600(7) Uani 1 1 d . . . . .
H01L H 0.8934 0.6130 0.4242 0.072 Uiso 1 1 calc R . . . .
C01M C 0.50724(19) -0.0828(2) 0.43502(11) 0.0538(6) Uani 1 1 d . . . . .
C01N C 0.4662(2) -0.1300(2) 0.47514(11) 0.0593(7) Uani 1 1 d . . . . .
H01N H 0.4960 -0.1818 0.4942 0.071 Uiso 1 1 calc R . . . .
C01O C -0.01411(19) 0.4336(2) 0.27937(10) 0.0554(6) Uani 1 1 d . . . . .
H01T H 0.0353 0.4072 0.2602 0.066 Uiso 1 1 calc R . . . .
H01U H -0.0631 0.3844 0.2766 0.066 Uiso 1 1 calc R . . . .
C01P C 0.3803(2) -0.0999(2) 0.48708(12) 0.0637(7) Uani 1 1 d . . . . .
H01P H 0.3516 -0.1320 0.5139 0.076 Uiso 1 1 calc R . . . .
C01Q C 0.5981(2) 0.3827(3) 0.21010(11) 0.0634(7) Uani 1 1 d . . . . .
H01 H 0.5431 0.3483 0.2057 0.076 Uiso 1 1 calc R . . . .
C01R C 0.0569(2) 0.6288(2) 0.31858(12) 0.0584(6) Uani 1 1 d . . . . .
H01V H 0.0072 0.6548 0.3376 0.070 Uiso 1 1 calc R . . . .
H01W H 0.1053 0.6788 0.3211 0.070 Uiso 1 1 calc R . . . .
C01S C 0.2479(2) 0.5111(3) 0.17706(10) 0.0640(7) Uani 1 1 d . . . . .
H01G H 0.2949 0.5015 0.1527 0.077 Uiso 1 1 calc R . . . .
H01I H 0.2066 0.5627 0.1626 0.077 Uiso 1 1 calc R . . . .
C01T C 0.0245(2) 0.6142(2) 0.26069(12) 0.0666(8) Uani 1 1 d . . . . .
H01X H -0.0003 0.6776 0.2466 0.080 Uiso 1 1 calc R . . . .
H01Y H 0.0757 0.5959 0.2407 0.080 Uiso 1 1 calc R . . . .
C01U C 0.7532(2) 0.3988(3) 0.19022(13) 0.0703(8) Uani 1 1 d . . . . .
H0AA H 0.7696 0.4206 0.1561 0.105 Uiso 1 1 calc GR . . . .
H H 0.7985 0.3528 0.2051 0.105 Uiso 1 1 calc GR . . . .
HA H 0.7494 0.4566 0.2129 0.105 Uiso 1 1 calc GR . . . .
C01V C -0.0471(2) 0.5325(3) 0.25436(12) 0.0671(8) Uani 1 1 d . . . . .
H01Z H -0.0632 0.5217 0.2171 0.080 Uiso 1 1 calc R . . . .
HB H -0.1013 0.5547 0.2706 0.080 Uiso 1 1 calc R . . . .
C01W C 0.1963(2) 0.4122(3) 0.18231(11) 0.0668(8) Uani 1 1 d . . . . .
H01K H 0.1432 0.4247 0.2018 0.080 Uiso 1 1 calc R . . . .
H01M H 0.1755 0.3883 0.1475 0.080 Uiso 1 1 calc R . . . .
C01X C 0.6581(3) 0.2629(3) 0.14941(18) 0.0885(11) Uani 1 1 d . . . . .
H1AA H 0.5986 0.2339 0.1503 0.133 Uiso 1 1 calc GR . . . .
HC H 0.7029 0.2128 0.1600 0.133 Uiso 1 1 calc GR . . . .
HD H 0.6673 0.2851 0.1142 0.133 Uiso 1 1 calc GR . . . .


_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
Cl01 C01D 1.729(3) . ?
Cl02 C015 1.742(2) . ?
Cl03 C01M 1.736(3) . ?
Cl04 C019 1.731(3) . ?
O005 H005 0.8200 . ?
O005 C00Q 1.349(3) . ?
O006 H006 0.8200 . ?
O006 C00O 1.350(3) . ?
O007 C011 1.225(3) . ?
O008 H008 0.8200 . ?
O008 C00R 1.342(3) . ?
O009 H009 0.8200 . ?
O009 C017 1.345(3) . ?
O00A C00S 1.209(3) . ?
O00B C00Y 1.218(3) . ?
O00C C018 1.218(3) . ?
N00D H00D 0.8600 . ?
N00D N00E 1.368(3) . ?
N00D C018 1.354(3) . ?
N00E C00V 1.273(3) . ?
N00F N00I 1.373(3) . ?
N00F C00T 1.283(3) . ?
N00G H00G 0.8600 . ?
N00G N00H 1.371(3) . ?
N00G C00S 1.361(3) . ?
N00H C00X 1.275(3) . ?
N00I H00I 0.8600 . ?
N00I C00Y 1.351(3) . ?
N00J H00J 0.8600 . ?
N00J N00K 1.379(3) . ?
N00J C011 1.337(3) . ?
N00K C01B 1.280(3) . ?
O00L C01Q 1.220(4) . ?
N00M C01Q 1.313(4) . ?
N00M C01U 1.441(4) . ?
N00M C01X 1.444(4) . ?
C00N C00O 1.403(3) . ?
C00N C00T 1.455(3) . ?
C00N C013 1.394(3) . ?
C00O C019 1.387(3) . ?
C00P C00Q 1.408(3) . ?
C00P C00V 1.459(3) . ?
C00P C012 1.395(3) . ?
C00Q C015 1.385(3) . ?
C00R C010 1.401(3) . ?
C00R C01D 1.397(3) . ?
C00S C00U 1.519(3) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9800 . ?
C00U C00W 1.532(3) . ?
C00U C01I 1.542(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9800 . ?
C00W C011 1.519(3) . ?
C00W C01K 1.530(3) . ?
C00X H00X 0.9300 . ?
C00X C014 1.458(3) . ?
C00Y C00Z 1.513(3) . ?
C00Z H00Z 0.9800 . ?
C00Z C016 1.534(3) . ?
C00Z C01O 1.541(3) . ?
C010 C01B 1.445(3) . ?
C010 C01H 1.388(3) . ?
C012 H012 0.9300 . ?
C012 C01G 1.378(4) . ?
C013 H013 0.9300 . ?
C013 C01F 1.376(4) . ?
C014 C017 1.400(3) . ?
C014 C01J 1.397(3) . ?
C015 C01E 1.376(4) . ?
C016 H016 0.9800 . ?
C016 C018 1.516(3) . ?
C016 C01R 1.536(3) . ?
C017 C01M 1.395(4) . ?
C019 C01A 1.377(4) . ?
C01A H01O 0.9300 . ?
C01A C01F 1.383(4) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01D 1.379(3) . ?
C01C C01L 1.382(4) . ?
C01E H01Q 0.9300 . ?
C01E C01G 1.382(4) . ?
C01F H01R 0.9300 . ?
C01G H01S 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01L 1.371(4) . ?
C01I H01A 0.9700 . ?
C01I H01D 0.9700 . ?
C01I C01W 1.514(4) . ?
C01J H01J 0.9300 . ?
C01J C01P 1.377(4) . ?
C01K H01E 0.9700 . ?
C01K H01F 0.9700 . ?
C01K C01S 1.516(4) . ?
C01L H01L 0.9300 . ?
C01M C01N 1.371(4) . ?
C01N H01N 0.9300 . ?
C01N C01P 1.383(4) . ?
C01O H01T 0.9700 . ?
C01O H01U 0.9700 . ?
C01O C01V 1.517(4) . ?
C01P H01P 0.9300 . ?
C01Q H01 0.9300 . ?
C01R H01V 0.9700 . ?
C01R H01W 0.9700 . ?
C01R C01T 1.527(4) . ?
C01S H01G 0.9700 . ?
C01S H01I 0.9700 . ?
C01S C01W 1.521(5) . ?
C01T H01X 0.9700 . ?
C01T H01Y 0.9700 . ?
C01T C01V 1.510(4) . ?
C01U H0AA 0.9600 . ?
C01U H 0.9600 . ?
C01U HA 0.9600 . ?
C01V H01Z 0.9700 . ?
C01V HB 0.9700 . ?
C01W H01K 0.9700 . ?
C01W H01M 0.9700 . ?
C01X H1AA 0.9600 . ?
C01X HC 0.9600 . ?
C01X HD 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
C00Q O005 H005 109.5 . . ?
C00O O006 H006 109.5 . . ?
C00R O008 H008 109.5 . . ?
C017 O009 H009 109.5 . . ?
N00E N00D H00D 121.1 . . ?
C018 N00D H00D 121.1 . . ?
C018 N00D N00E 117.82(18) . . ?
C00V N00E N00D 119.05(18) . . ?
C00T N00F N00I 116.67(19) . . ?
N00H N00G H00G 120.6 . . ?
C00S N00G H00G 120.6 . . ?
C00S N00G N00H 118.81(19) . . ?
C00X N00H N00G 118.1(2) . . ?
N00F N00I H00I 119.8 . . ?
C00Y N00I N00F 120.37(19) . . ?
C00Y N00I H00I 119.8 . . ?
N00K N00J H00J 119.3 . . ?
C011 N00J H00J 119.3 . . ?
C011 N00J N00K 121.35(18) . . ?
C01B N00K N00J 115.67(19) . . ?
C01Q N00M C01U 120.2(3) . . ?
C01Q N00M C01X 122.6(3) . . ?
C01U N00M C01X 117.1(3) . . ?
C00O C00N C00T 121.44(19) . . ?
C013 C00N C00O 119.6(2) . . ?
C013 C00N C00T 119.0(2) . . ?
O006 C00O C00N 122.7(2) . . ?
O006 C00O C019 119.1(2) . . ?
C019 C00O C00N 118.3(2) . . ?
C00Q C00P C00V 121.84(19) . . ?
C012 C00P C00Q 119.1(2) . . ?
C012 C00P C00V 119.1(2) . . ?
O005 C00Q C00P 122.7(2) . . ?
O005 C00Q C015 119.3(2) . . ?
C015 C00Q C00P 118.1(2) . . ?
O008 C00R C010 122.6(2) . . ?
O008 C00R C01D 119.4(2) . . ?
C01D C00R C010 117.9(2) . . ?
O00A C00S N00G 122.9(2) . . ?
O00A C00S C00U 123.2(2) . . ?
N00G C00S C00U 113.92(19) . . ?
N00F C00T C00N 120.4(2) . . ?
N00F C00T H00T 119.8 . . ?
C00N C00T H00T 119.8 . . ?
C00S C00U H00U 109.1 . . ?
C00S C00U C00W 110.78(18) . . ?
C00S C00U C01I 109.0(2) . . ?
C00W C00U H00U 109.1 . . ?
C00W C00U C01I 109.72(19) . . ?
C01I C00U H00U 109.1 . . ?
N00E C00V C00P 119.87(19) . . ?
N00E C00V H00V 120.1 . . ?
C00P C00V H00V 120.1 . . ?
C00U C00W H00W 108.2 . . ?
C011 C00W C00U 111.72(17) . . ?
C011 C00W H00W 108.2 . . ?
C011 C00W C01K 109.3(2) . . ?
C01K C00W C00U 110.98(19) . . ?
C01K C00W H00W 108.2 . . ?
N00H C00X H00X 119.8 . . ?
N00H C00X C014 120.4(2) . . ?
C014 C00X H00X 119.8 . . ?
O00B C00Y N00I 122.5(2) . . ?
O00B C00Y C00Z 123.7(2) . . ?
N00I C00Y C00Z 113.76(19) . . ?
C00Y C00Z H00Z 108.6 . . ?
C00Y C00Z C016 111.99(18) . . ?
C00Y C00Z C01O 107.8(2) . . ?
C016 C00Z H00Z 108.6 . . ?
C016 C00Z C01O 111.08(19) . . ?
C01O C00Z H00Z 108.6 . . ?
C00R C010 C01B 121.0(2) . . ?
C01H C010 C00R 119.6(2) . . ?
C01H C010 C01B 119.2(2) . . ?
O007 C011 N00J 123.9(2) . . ?
O007 C011 C00W 122.8(2) . . ?
N00J C011 C00W 113.22(18) . . ?
C00P C012 H012 119.5 . . ?
C01G C012 C00P 121.1(2) . . ?
C01G C012 H012 119.5 . . ?
C00N C013 H013 119.5 . . ?
C01F C013 C00N 121.0(2) . . ?
C01F C013 H013 119.5 . . ?
C017 C014 C00X 122.2(2) . . ?
C01J C014 C00X 118.8(2) . . ?
C01J C014 C017 119.0(2) . . ?
C00Q C015 Cl02 118.69(18) . . ?
C01E C015 Cl02 118.50(19) . . ?
C01E C015 C00Q 122.8(2) . . ?
C00Z C016 H016 109.6 . . ?
C00Z C016 C01R 110.28(19) . . ?
C018 C016 C00Z 109.97(18) . . ?
C018 C016 H016 109.6 . . ?
C018 C016 C01R 107.8(2) . . ?
C01R C016 H016 109.6 . . ?
O009 C017 C014 122.9(2) . . ?
O009 C017 C01M 118.7(2) . . ?
C01M C017 C014 118.4(2) . . ?
O00C C018 N00D 122.0(2) . . ?
O00C C018 C016 122.2(2) . . ?
N00D C018 C016 115.61(19) . . ?
C00O C019 Cl04 119.06(19) . . ?
C01A C019 Cl04 119.2(2) . . ?
C01A C019 C00O 121.7(2) . . ?
C019 C01A H01O 120.1 . . ?
C019 C01A C01F 119.9(2) . . ?
C01F C01A H01O 120.1 . . ?
N00K C01B C010 121.7(2) . . ?
N00K C01B H01B 119.1 . . ?
C010 C01B H01B 119.1 . . ?
C01D C01C H01C 120.0 . . ?
C01D C01C C01L 119.9(2) . . ?
C01L C01C H01C 120.0 . . ?
C00R C01D Cl01 118.65(18) . . ?
C01C C01D Cl01 119.7(2) . . ?
C01C C01D C00R 121.6(2) . . ?
C015 C01E H01Q 120.7 . . ?
C015 C01E C01G 118.7(2) . . ?
C01G C01E H01Q 120.7 . . ?
C013 C01F C01A 119.6(2) . . ?
C013 C01F H01R 120.2 . . ?
C01A C01F H01R 120.2 . . ?
C012 C01G C01E 120.3(2) . . ?
C012 C01G H01S 119.9 . . ?
C01E C01G H01S 119.9 . . ?
C010 C01H H01H 119.1 . . ?
C01L C01H C010 121.7(3) . . ?
C01L C01H H01H 119.1 . . ?
C00U C01I H01A 109.3 . . ?
C00U C01I H01D 109.3 . . ?
H01A C01I H01D 108.0 . . ?
C01W C01I C00U 111.6(2) . . ?
C01W C01I H01A 109.3 . . ?
C01W C01I H01D 109.3 . . ?
C014 C01J H01J 119.3 . . ?
C01P C01J C014 121.4(2) . . ?
C01P C01J H01J 119.3 . . ?
C00W C01K H01E 109.3 . . ?
C00W C01K H01F 109.3 . . ?
H01E C01K H01F 108.0 . . ?
C01S C01K C00W 111.5(2) . . ?
C01S C01K H01E 109.3 . . ?
C01S C01K H01F 109.3 . . ?
C01C C01L H01L 120.4 . . ?
C01H C01L C01C 119.2(2) . . ?
C01H C01L H01L 120.4 . . ?
C017 C01M Cl03 119.0(2) . . ?
C01N C01M Cl03 118.9(2) . . ?
C01N C01M C017 122.1(2) . . ?
C01M C01N H01N 120.2 . . ?
C01M C01N C01P 119.5(2) . . ?
C01P C01N H01N 120.2 . . ?
C00Z C01O H01T 109.2 . . ?
C00Z C01O H01U 109.2 . . ?
H01T C01O H01U 107.9 . . ?
C01V C01O C00Z 112.0(2) . . ?
C01V C01O H01T 109.2 . . ?
C01V C01O H01U 109.2 . . ?
C01J C01P C01N 119.7(2) . . ?
C01J C01P H01P 120.2 . . ?
C01N C01P H01P 120.2 . . ?
O00L C01Q N00M 124.4(3) . . ?
O00L C01Q H01 117.8 . . ?
N00M C01Q H01 117.8 . . ?
C016 C01R H01V 109.1 . . ?
C016 C01R H01W 109.1 . . ?
H01V C01R H01W 107.9 . . ?
C01T C01R C016 112.3(2) . . ?
C01T C01R H01V 109.1 . . ?
C01T C01R H01W 109.1 . . ?
C01K C01S H01G 109.2 . . ?
C01K C01S H01I 109.2 . . ?
C01K C01S C01W 112.0(2) . . ?
H01G C01S H01I 107.9 . . ?
C01W C01S H01G 109.2 . . ?
C01W C01S H01I 109.2 . . ?
C01R C01T H01X 109.4 . . ?
C01R C01T H01Y 109.4 . . ?
H01X C01T H01Y 108.0 . . ?
C01V C01T C01R 111.3(2) . . ?
C01V C01T H01X 109.4 . . ?
C01V C01T H01Y 109.4 . . ?
N00M C01U H0AA 109.5 . . ?
N00M C01U H 109.5 . . ?
N00M C01U HA 109.5 . . ?
H0AA C01U H 109.5 . . ?
H0AA C01U HA 109.5 . . ?
H C01U HA 109.5 . . ?
C01O C01V H01Z 109.3 . . ?
C01O C01V HB 109.3 . . ?
C01T C01V C01O 111.5(2) . . ?
C01T C01V H01Z 109.3 . . ?
C01T C01V HB 109.3 . . ?
H01Z C01V HB 108.0 . . ?
C01I C01W C01S 112.4(2) . . ?
C01I C01W H01K 109.1 . . ?
C01I C01W H01M 109.1 . . ?
C01S C01W H01K 109.1 . . ?
C01S C01W H01M 109.1 . . ?
H01K C01W H01M 107.9 . . ?
N00M C01X H1AA 109.5 . . ?
N00M C01X HC 109.5 . . ?
N00M C01X HD 109.5 . . ?
H1AA C01X HC 109.5 . . ?
H1AA C01X HD 109.5 . . ?
HC C01X HD 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
