# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_mo_wlx_rhx1_0m
_database_code_depnum_ccdc_archive 'CCDC 1550592'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2018-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H35 Cl N2 O8'
_chemical_formula_sum            'C37 H35 Cl N2 O8'
_chemical_formula_weight         671.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0500(15)
_cell_length_b                   15.9438(16)
_cell_length_c                   15.0274(15)
_cell_angle_alpha                90
_cell_angle_beta                 113.382(2)
_cell_angle_gamma                90
_cell_volume                     3309.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30.67

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   0.2933
_exptl_transmission_factor_max   0.3375
_exptl_crystal_size_max          1.080
_exptl_crystal_size_mid          0.510
_exptl_crystal_size_min          0.310
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36531
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.474
_diffrn_reflns_theta_max         31.087
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9809
_reflns_number_gt                8213
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+1.6448P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9809
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.45475(3) 0.21237(3) 0.46238(3) 0.03594(10) Uani 1 1 d . . . . .
O1 O 1.16900(6) 0.37130(5) 0.47192(7) 0.02110(18) Uani 1 1 d . . . . .
O2 O 0.69213(6) -0.00541(5) 0.31520(6) 0.01802(17) Uani 1 1 d . . . . .
O3 O 1.25295(7) 0.25570(6) 0.46320(8) 0.0252(2) Uani 1 1 d . . . . .
O4 O 0.98281(6) 0.36923(5) 0.38672(6) 0.01592(16) Uani 1 1 d . . . . .
O5 O 0.81142(7) -0.06108(5) 0.44858(6) 0.02106(18) Uani 1 1 d . . . . .
O6 O 0.75173(6) 0.11999(5) 0.23626(6) 0.01727(17) Uani 1 1 d . . . . .
O7 O 0.65096(7) 0.41766(6) 0.22975(7) 0.0243(2) Uani 1 1 d . . . . .
C4 C 1.32265(11) 0.43882(10) 0.49402(12) 0.0312(3) Uani 1 1 d . . . . .
H4A H 1.3529 0.3868 0.4854 0.047 Uiso 1 1 calc R U . . .
H4B H 1.3727 0.4771 0.5358 0.047 Uiso 1 1 calc R U . . .
H4C H 1.2878 0.4652 0.4308 0.047 Uiso 1 1 calc R U . . .
N1 N 0.82389(7) 0.07200(6) 0.39607(7) 0.01290(18) Uani 1 1 d . . . . .
O8 O 0.70214(7) 0.39725(6) 0.10933(7) 0.02327(19) Uani 1 1 d . . . . .
C1 C 1.29856(12) 0.37175(9) 0.63565(10) 0.0297(3) Uani 1 1 d . . . . .
H31 H 1.2481 0.3528 0.6568 0.044 Uiso 1 1 calc R U . . .
H30 H 1.3437 0.4088 0.6850 0.044 Uiso 1 1 calc R U . . .
H1 H 1.3337 0.3230 0.6264 0.044 Uiso 1 1 calc R U . . .
C2 C 1.25232(9) 0.41923(8) 0.54055(9) 0.0181(2) Uani 1 1 d . . . . .
C3 C 1.17970(8) 0.29488(7) 0.44331(8) 0.0157(2) Uani 1 1 d . . . . .
N2 N 1.08819(7) 0.26257(6) 0.38219(7) 0.01268(17) Uani 1 1 d . . . . .
C5 C 0.99784(8) 0.30113(7) 0.36119(8) 0.01196(19) Uani 1 1 d . . . . .
C6 C 0.91803(8) 0.23849(6) 0.30033(8) 0.01132(19) Uani 1 1 d . . . . .
C7 C 0.86157(8) 0.21131(6) 0.36474(8) 0.01106(18) Uani 1 1 d . . . . .
C8 C 0.80323(8) 0.13086(7) 0.32044(8) 0.01241(19) Uani 1 1 d . . . . .
C9 C 0.77693(8) -0.00625(7) 0.39022(8) 0.0144(2) Uani 1 1 d . . . . .
C10 C 0.63486(8) -0.08381(7) 0.28220(8) 0.0160(2) Uani 1 1 d . . . . .
C11 C 0.59932(9) -0.11430(8) 0.35815(9) 0.0211(2) Uani 1 1 d . . . . .
H7 H 0.6549 -0.1304 0.4170 0.032 Uiso 1 1 calc R U . . .
H8 H 0.5568 -0.1629 0.3330 0.032 Uiso 1 1 calc R U . . .
H2 H 0.5633 -0.0693 0.3734 0.032 Uiso 1 1 calc R U . . .
C12 C 1.20285(10) 0.49863(8) 0.55423(10) 0.0242(3) Uani 1 1 d . . . . .
H33 H 1.1706 0.5268 0.4916 0.036 Uiso 1 1 calc R U . . .
H32 H 1.2513 0.5363 0.5994 0.036 Uiso 1 1 calc R U . . .
H3 H 1.1548 0.4839 0.5805 0.036 Uiso 1 1 calc R U . . .
C13 C 1.07465(8) 0.18549(7) 0.32959(8) 0.0131(2) Uani 1 1 d . . . . .
C14 C 1.14491(9) 0.13300(7) 0.32171(9) 0.0177(2) Uani 1 1 d . . . . .
H28 H 1.2119 0.1423 0.3588 0.021 Uiso 1 1 calc R U . . .
C15 C 1.11252(10) 0.06583(8) 0.25663(9) 0.0204(2) Uani 1 1 d . . . . .
H4 H 1.1586 0.0283 0.2502 0.024 Uiso 1 1 calc R U . . .
C16 C 1.01479(10) 0.05264(7) 0.20122(9) 0.0197(2) Uani 1 1 d . . . . .
H5 H 0.9951 0.0077 0.1560 0.024 Uiso 1 1 calc R U . . .
C17 C 0.94537(9) 0.10516(7) 0.21171(8) 0.0164(2) Uani 1 1 d . . . . .
H6 H 0.8784 0.0959 0.1747 0.020 Uiso 1 1 calc R U . . .
C18 C 0.97584(8) 0.17131(7) 0.27719(8) 0.01251(19) Uani 1 1 d . . . . .
C19 C 0.84178(8) 0.28789(7) 0.22052(8) 0.0131(2) Uani 1 1 d . . . . .
H27 H 0.8419 0.2973 0.1581 0.016 Uiso 1 1 calc R U . . .
C20 C 0.77410(8) 0.31668(7) 0.24949(8) 0.01302(19) Uani 1 1 d . . . . .
C21 C 0.79053(8) 0.28717(7) 0.35142(8) 0.01216(19) Uani 1 1 d . . . . .
H23 H 0.8283 0.3321 0.3972 0.015 Uiso 1 1 calc R U . . .
C22 C 0.92121(8) 0.18542(7) 0.46793(8) 0.01156(19) Uani 1 1 d . . . . .
C23 C 0.89875(8) 0.10277(7) 0.48276(8) 0.01233(19) Uani 1 1 d . . . . .
C24 C 0.55076(9) -0.05402(8) 0.19138(9) 0.0228(2) Uani 1 1 d . . . . .
H11 H 0.5164 -0.0087 0.2084 0.034 Uiso 1 1 calc R U . . .
H9 H 0.5062 -0.1008 0.1631 0.034 Uiso 1 1 calc R U . . .
H10 H 0.5756 -0.0334 0.1442 0.034 Uiso 1 1 calc R U . . .
C25 C 0.69618(10) -0.14919(8) 0.25893(10) 0.0220(2) Uani 1 1 d . . . . .
H12 H 0.7246 -0.1244 0.2166 0.033 Uiso 1 1 calc R U . . .
H14 H 0.6554 -0.1970 0.2261 0.033 Uiso 1 1 calc R U . . .
H13 H 0.7480 -0.1683 0.3192 0.033 Uiso 1 1 calc R U . . .
C26 C 0.94534(8) 0.06174(7) 0.57080(8) 0.0160(2) Uani 1 1 d . . . . .
H15 H 0.9295 0.0056 0.5799 0.019 Uiso 1 1 calc R U . . .
C27 C 1.01627(9) 0.10640(8) 0.64523(8) 0.0169(2) Uani 1 1 d . . . . .
H16 H 1.0503 0.0797 0.7058 0.020 Uiso 1 1 calc R U . . .
C28 C 1.03823(8) 0.18914(7) 0.63250(8) 0.0153(2) Uani 1 1 d . . . . .
H17 H 1.0865 0.2182 0.6844 0.018 Uiso 1 1 calc R U . . .
C29 C 0.98987(8) 0.22973(7) 0.54397(8) 0.0138(2) Uani 1 1 d . . . . .
H18 H 1.0036 0.2867 0.5358 0.017 Uiso 1 1 calc R U . . .
C30 C 0.70412(8) 0.26763(7) 0.37532(8) 0.0145(2) Uani 1 1 d . . . . .
C31 C 0.70874(9) 0.28984(8) 0.46712(9) 0.0180(2) Uani 1 1 d . . . . .
H22 H 0.7651 0.3168 0.5116 0.022 Uiso 1 1 calc R U . . .
C32 C 0.63232(10) 0.27323(9) 0.49456(10) 0.0233(3) Uani 1 1 d . . . . .
H21 H 0.6358 0.2893 0.5567 0.028 Uiso 1 1 calc R U . . .
C33 C 0.55152(9) 0.23299(9) 0.42963(10) 0.0234(3) Uani 1 1 d . . . . .
C34 C 0.54464(9) 0.20946(8) 0.33786(10) 0.0225(2) Uani 1 1 d . . . . .
H20 H 0.4885 0.1815 0.2942 0.027 Uiso 1 1 calc R U . . .
C35 C 0.62103(9) 0.22744(8) 0.31085(9) 0.0192(2) Uani 1 1 d . . . . .
H19 H 0.6166 0.2123 0.2481 0.023 Uiso 1 1 calc R U . . .
C36 C 0.70173(8) 0.38154(7) 0.19701(8) 0.0151(2) Uani 1 1 d . . . . .
C37 C 0.63732(11) 0.46203(9) 0.05331(11) 0.0303(3) Uani 1 1 d . . . . .
H25 H 0.5714 0.4493 0.0470 0.045 Uiso 1 1 calc R U . . .
H24 H 0.6389 0.4647 -0.0112 0.045 Uiso 1 1 calc R U . . .
H26 H 0.6576 0.5161 0.0861 0.045 Uiso 1 1 calc R U . . .


_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 C33 1.7435(13) . ?
O1 C3 1.3229(14) . ?
O1 C2 1.4811(14) . ?
O2 C9 1.3259(14) . ?
O2 C10 1.4872(13) . ?
O3 C3 1.1973(15) . ?
O4 C5 1.2025(13) . ?
O5 C9 1.2005(14) . ?
O6 C8 1.2054(14) . ?
O7 C36 1.2068(15) . ?
C4 C2 1.5147(19) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N1 C8 1.4103(14) . ?
N1 C9 1.4193(14) . ?
N1 C23 1.4290(14) . ?
O8 C36 1.3436(15) . ?
O8 C37 1.4405(15) . ?
C1 C2 1.5201(18) . ?
C1 H31 0.9800 . ?
C1 H30 0.9800 . ?
C1 H1 0.9800 . ?
C2 C12 1.5234(18) . ?
C3 N2 1.4148(15) . ?
N2 C5 1.4093(14) . ?
N2 C13 1.4313(14) . ?
C5 C6 1.5507(15) . ?
C6 C18 1.5052(15) . ?
C6 C19 1.5110(15) . ?
C6 C7 1.5809(15) . ?
C7 C22 1.5086(15) . ?
C7 C8 1.5477(15) . ?
C7 C21 1.5735(15) . ?
C10 C11 1.5199(17) . ?
C10 C25 1.5221(17) . ?
C10 C24 1.5228(17) . ?
C11 H7 0.9800 . ?
C11 H8 0.9800 . ?
C11 H2 0.9800 . ?
C12 H33 0.9800 . ?
C12 H32 0.9800 . ?
C12 H3 0.9800 . ?
C13 C14 1.3900(16) . ?
C13 C18 1.3976(16) . ?
C14 C15 1.4010(17) . ?
C14 H28 0.9500 . ?
C15 C16 1.3889(19) . ?
C15 H4 0.9500 . ?
C16 C17 1.3957(17) . ?
C16 H5 0.9500 . ?
C17 C18 1.3902(15) . ?
C17 H6 0.9500 . ?
C19 C20 1.3378(16) . ?
C19 H27 0.9500 . ?
C20 C36 1.4818(15) . ?
C20 C21 1.5257(15) . ?
C21 C30 1.5126(15) . ?
C21 H23 1.0000 . ?
C22 C29 1.3912(15) . ?
C22 C23 1.4001(15) . ?
C23 C26 1.3906(15) . ?
C24 H11 0.9800 . ?
C24 H9 0.9800 . ?
C24 H10 0.9800 . ?
C25 H12 0.9800 . ?
C25 H14 0.9800 . ?
C25 H13 0.9800 . ?
C26 C27 1.3965(16) . ?
C26 H15 0.9500 . ?
C27 C28 1.3914(17) . ?
C27 H16 0.9500 . ?
C28 C29 1.3964(16) . ?
C28 H17 0.9500 . ?
C29 H18 0.9500 . ?
C30 C35 1.3969(16) . ?
C30 C31 1.3991(16) . ?
C31 C32 1.3927(17) . ?
C31 H22 0.9500 . ?
C32 C33 1.379(2) . ?
C32 H21 0.9500 . ?
C33 C34 1.393(2) . ?
C34 C35 1.3925(17) . ?
C34 H20 0.9500 . ?
C35 H19 0.9500 . ?
C37 H25 0.9800 . ?
C37 H24 0.9800 . ?
C37 H26 0.9800 . ?

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
C3 O1 C2 121.53(9) . . ?
C9 O2 C10 120.66(9) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 N1 C9 126.16(9) . . ?
C8 N1 C23 110.36(9) . . ?
C9 N1 C23 123.46(9) . . ?
C36 O8 C37 116.18(11) . . ?
C2 C1 H31 109.5 . . ?
C2 C1 H30 109.5 . . ?
H31 C1 H30 109.5 . . ?
C2 C1 H1 109.5 . . ?
H31 C1 H1 109.5 . . ?
H30 C1 H1 109.5 . . ?
O1 C2 C4 109.79(10) . . ?
O1 C2 C1 110.05(10) . . ?
C4 C2 C1 113.18(12) . . ?
O1 C2 C12 101.47(10) . . ?
C4 C2 C12 111.07(11) . . ?
C1 C2 C12 110.67(11) . . ?
O3 C3 O1 128.18(11) . . ?
O3 C3 N2 122.33(11) . . ?
O1 C3 N2 109.49(10) . . ?
C5 N2 C3 126.20(9) . . ?
C5 N2 C13 109.73(9) . . ?
C3 N2 C13 124.04(9) . . ?
O4 C5 N2 127.55(10) . . ?
O4 C5 C6 124.74(10) . . ?
N2 C5 C6 107.69(9) . . ?
C18 C6 C19 120.94(9) . . ?
C18 C6 C5 102.19(9) . . ?
C19 C6 C5 107.39(8) . . ?
C18 C6 C7 116.54(9) . . ?
C19 C6 C7 101.85(8) . . ?
C5 C6 C7 107.11(8) . . ?
C22 C7 C8 102.70(8) . . ?
C22 C7 C21 115.98(9) . . ?
C8 C7 C21 109.96(9) . . ?
C22 C7 C6 117.34(9) . . ?
C8 C7 C6 108.35(8) . . ?
C21 C7 C6 102.39(8) . . ?
O6 C8 N1 126.47(10) . . ?
O6 C8 C7 126.11(10) . . ?
N1 C8 C7 107.39(9) . . ?
O5 C9 O2 128.30(10) . . ?
O5 C9 N1 122.31(10) . . ?
O2 C9 N1 109.36(9) . . ?
O2 C10 C11 110.40(9) . . ?
O2 C10 C25 109.17(9) . . ?
C11 C10 C25 112.31(10) . . ?
O2 C10 C24 101.68(9) . . ?
C11 C10 C24 110.96(10) . . ?
C25 C10 C24 111.82(10) . . ?
C10 C11 H7 109.5 . . ?
C10 C11 H8 109.5 . . ?
H7 C11 H8 109.5 . . ?
C10 C11 H2 109.5 . . ?
H7 C11 H2 109.5 . . ?
H8 C11 H2 109.5 . . ?
C2 C12 H33 109.5 . . ?
C2 C12 H32 109.5 . . ?
H33 C12 H32 109.5 . . ?
C2 C12 H3 109.5 . . ?
H33 C12 H3 109.5 . . ?
H32 C12 H3 109.5 . . ?
C14 C13 C18 122.00(10) . . ?
C14 C13 N2 128.14(10) . . ?
C18 C13 N2 109.67(9) . . ?
C13 C14 C15 117.00(11) . . ?
C13 C14 H28 121.5 . . ?
C15 C14 H28 121.5 . . ?
C16 C15 C14 121.78(11) . . ?
C16 C15 H4 119.1 . . ?
C14 C15 H4 119.1 . . ?
C15 C16 C17 120.23(11) . . ?
C15 C16 H5 119.9 . . ?
C17 C16 H5 119.9 . . ?
C18 C17 C16 118.93(11) . . ?
C18 C17 H6 120.5 . . ?
C16 C17 H6 120.5 . . ?
C17 C18 C13 119.99(10) . . ?
C17 C18 C6 130.16(10) . . ?
C13 C18 C6 109.75(9) . . ?
C20 C19 C6 110.92(10) . . ?
C20 C19 H27 124.5 . . ?
C6 C19 H27 124.5 . . ?
C19 C20 C36 124.05(10) . . ?
C19 C20 C21 112.33(10) . . ?
C36 C20 C21 122.79(10) . . ?
C30 C21 C20 119.33(9) . . ?
C30 C21 C7 114.60(9) . . ?
C20 C21 C7 101.30(8) . . ?
C30 C21 H23 106.9 . . ?
C20 C21 H23 106.9 . . ?
C7 C21 H23 106.9 . . ?
C29 C22 C23 119.65(10) . . ?
C29 C22 C7 130.57(10) . . ?
C23 C22 C7 109.78(9) . . ?
C26 C23 C22 122.13(10) . . ?
C26 C23 N1 128.54(10) . . ?
C22 C23 N1 109.32(9) . . ?
C10 C24 H11 109.5 . . ?
C10 C24 H9 109.5 . . ?
H11 C24 H9 109.5 . . ?
C10 C24 H10 109.5 . . ?
H11 C24 H10 109.5 . . ?
H9 C24 H10 109.5 . . ?
C10 C25 H12 109.5 . . ?
C10 C25 H14 109.5 . . ?
H12 C25 H14 109.5 . . ?
C10 C25 H13 109.5 . . ?
H12 C25 H13 109.5 . . ?
H14 C25 H13 109.5 . . ?
C23 C26 C27 117.30(10) . . ?
C23 C26 H15 121.4 . . ?
C27 C26 H15 121.4 . . ?
C28 C27 C26 121.41(11) . . ?
C28 C27 H16 119.3 . . ?
C26 C27 H16 119.3 . . ?
C27 C28 C29 120.53(10) . . ?
C27 C28 H17 119.7 . . ?
C29 C28 H17 119.7 . . ?
C22 C29 C28 118.92(10) . . ?
C22 C29 H18 120.5 . . ?
C28 C29 H18 120.5 . . ?
C35 C30 C31 118.71(11) . . ?
C35 C30 C21 123.18(10) . . ?
C31 C30 C21 118.10(10) . . ?
C32 C31 C30 121.35(12) . . ?
C32 C31 H22 119.3 . . ?
C30 C31 H22 119.3 . . ?
C33 C32 C31 118.62(12) . . ?
C33 C32 H21 120.7 . . ?
C31 C32 H21 120.7 . . ?
C32 C33 C34 121.62(12) . . ?
C32 C33 Cl1 119.27(11) . . ?
C34 C33 Cl1 119.11(11) . . ?
C35 C34 C33 119.18(12) . . ?
C35 C34 H20 120.4 . . ?
C33 C34 H20 120.4 . . ?
C34 C35 C30 120.52(12) . . ?
C34 C35 H19 119.7 . . ?
C30 C35 H19 119.7 . . ?
O7 C36 O8 124.12(11) . . ?
O7 C36 C20 124.52(11) . . ?
O8 C36 C20 111.33(10) . . ?
O8 C37 H25 109.5 . . ?
O8 C37 H24 109.5 . . ?
H25 C37 H24 109.5 . . ?
O8 C37 H26 109.5 . . ?
H25 C37 H26 109.5 . . ?
H24 C37 H26 109.5 . . ?

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
C3 O1 C2 C4 65.34(15) . . . . ?
C3 O1 C2 C1 -59.88(15) . . . . ?
C3 O1 C2 C12 -177.10(11) . . . . ?
C2 O1 C3 O3 -3.0(2) . . . . ?
C2 O1 C3 N2 177.05(10) . . . . ?
O3 C3 N2 C5 174.52(11) . . . . ?
O1 C3 N2 C5 -5.51(16) . . . . ?
O3 C3 N2 C13 -7.50(18) . . . . ?
O1 C3 N2 C13 172.46(10) . . . . ?
C3 N2 C5 O4 4.33(18) . . . . ?
C13 N2 C5 O4 -173.88(11) . . . . ?
C3 N2 C5 C6 -173.97(10) . . . . ?
C13 N2 C5 C6 7.82(11) . . . . ?
O4 C5 C6 C18 171.87(10) . . . . ?
N2 C5 C6 C18 -9.77(11) . . . . ?
O4 C5 C6 C19 43.64(14) . . . . ?
N2 C5 C6 C19 -138.00(9) . . . . ?
O4 C5 C6 C7 -65.13(13) . . . . ?
N2 C5 C6 C7 113.23(9) . . . . ?
C18 C6 C7 C22 65.86(12) . . . . ?
C19 C6 C7 C22 -160.35(9) . . . . ?
C5 C6 C7 C22 -47.76(12) . . . . ?
C18 C6 C7 C8 -49.76(12) . . . . ?
C19 C6 C7 C8 84.03(10) . . . . ?
C5 C6 C7 C8 -163.38(8) . . . . ?
C18 C6 C7 C21 -165.94(9) . . . . ?
C19 C6 C7 C21 -32.15(10) . . . . ?
C5 C6 C7 C21 80.45(9) . . . . ?
C9 N1 C8 O6 -10.16(19) . . . . ?
C23 N1 C8 O6 171.28(11) . . . . ?
C9 N1 C8 C7 171.65(10) . . . . ?
C23 N1 C8 C7 -6.91(12) . . . . ?
C22 C7 C8 O6 -173.05(11) . . . . ?
C21 C7 C8 O6 62.92(14) . . . . ?
C6 C7 C8 O6 -48.24(15) . . . . ?
C22 C7 C8 N1 5.15(11) . . . . ?
C21 C7 C8 N1 -118.89(9) . . . . ?
C6 C7 C8 N1 129.95(9) . . . . ?
C10 O2 C9 O5 -12.55(19) . . . . ?
C10 O2 C9 N1 169.83(9) . . . . ?
C8 N1 C9 O5 162.56(11) . . . . ?
C23 N1 C9 O5 -19.05(17) . . . . ?
C8 N1 C9 O2 -19.65(15) . . . . ?
C23 N1 C9 O2 158.73(10) . . . . ?
C9 O2 C10 C11 67.19(14) . . . . ?
C9 O2 C10 C25 -56.73(14) . . . . ?
C9 O2 C10 C24 -175.00(10) . . . . ?
C5 N2 C13 C14 172.60(11) . . . . ?
C3 N2 C13 C14 -5.66(18) . . . . ?
C5 N2 C13 C18 -2.38(12) . . . . ?
C3 N2 C13 C18 179.36(10) . . . . ?
C18 C13 C14 C15 1.59(17) . . . . ?
N2 C13 C14 C15 -172.84(11) . . . . ?
C13 C14 C15 C16 0.93(18) . . . . ?
C14 C15 C16 C17 -2.23(19) . . . . ?
C15 C16 C17 C18 0.99(17) . . . . ?
C16 C17 C18 C13 1.45(16) . . . . ?
C16 C17 C18 C6 177.58(11) . . . . ?
C14 C13 C18 C17 -2.81(17) . . . . ?
N2 C13 C18 C17 172.54(10) . . . . ?
C14 C13 C18 C6 -179.67(10) . . . . ?
N2 C13 C18 C6 -4.32(12) . . . . ?
C19 C6 C18 C17 -48.87(16) . . . . ?
C5 C6 C18 C17 -167.95(11) . . . . ?
C7 C6 C18 C17 75.68(15) . . . . ?
C19 C6 C18 C13 127.57(10) . . . . ?
C5 C6 C18 C13 8.50(11) . . . . ?
C7 C6 C18 C13 -107.88(10) . . . . ?
C18 C6 C19 C20 154.04(10) . . . . ?
C5 C6 C19 C20 -89.49(11) . . . . ?
C7 C6 C19 C20 22.89(11) . . . . ?
C6 C19 C20 C36 166.51(10) . . . . ?
C6 C19 C20 C21 -3.29(13) . . . . ?
C19 C20 C21 C30 -144.67(10) . . . . ?
C36 C20 C21 C30 45.39(15) . . . . ?
C19 C20 C21 C7 -17.86(12) . . . . ?
C36 C20 C21 C7 172.20(9) . . . . ?
C22 C7 C21 C30 -71.01(12) . . . . ?
C8 C7 C21 C30 44.92(12) . . . . ?
C6 C7 C21 C30 159.93(9) . . . . ?
C22 C7 C21 C20 159.13(9) . . . . ?
C8 C7 C21 C20 -84.93(10) . . . . ?
C6 C7 C21 C20 30.08(10) . . . . ?
C8 C7 C22 C29 178.47(11) . . . . ?
C21 C7 C22 C29 -61.58(15) . . . . ?
C6 C7 C22 C29 59.80(15) . . . . ?
C8 C7 C22 C23 -1.68(11) . . . . ?
C21 C7 C22 C23 118.27(10) . . . . ?
C6 C7 C22 C23 -120.35(10) . . . . ?
C29 C22 C23 C26 -2.21(16) . . . . ?
C7 C22 C23 C26 177.92(10) . . . . ?
C29 C22 C23 N1 177.49(10) . . . . ?
C7 C22 C23 N1 -2.37(12) . . . . ?
C8 N1 C23 C26 -174.35(11) . . . . ?
C9 N1 C23 C26 7.04(18) . . . . ?
C8 N1 C23 C22 5.96(12) . . . . ?
C9 N1 C23 C22 -172.64(10) . . . . ?
C22 C23 C26 C27 0.13(17) . . . . ?
N1 C23 C26 C27 -179.52(11) . . . . ?
C23 C26 C27 C28 1.19(17) . . . . ?
C26 C27 C28 C29 -0.42(18) . . . . ?
C23 C22 C29 C28 2.94(16) . . . . ?
C7 C22 C29 C28 -177.22(11) . . . . ?
C27 C28 C29 C22 -1.67(17) . . . . ?
C20 C21 C30 C35 39.06(16) . . . . ?
C7 C21 C30 C35 -81.23(13) . . . . ?
C20 C21 C30 C31 -141.99(11) . . . . ?
C7 C21 C30 C31 97.72(12) . . . . ?
C35 C30 C31 C32 -0.47(18) . . . . ?
C21 C30 C31 C32 -179.47(11) . . . . ?
C30 C31 C32 C33 0.90(19) . . . . ?
C31 C32 C33 C34 -0.5(2) . . . . ?
C31 C32 C33 Cl1 -179.52(10) . . . . ?
C32 C33 C34 C35 -0.4(2) . . . . ?
Cl1 C33 C34 C35 178.68(10) . . . . ?
C33 C34 C35 C30 0.80(19) . . . . ?
C31 C30 C35 C34 -0.39(18) . . . . ?
C21 C30 C35 C34 178.55(11) . . . . ?
C37 O8 C36 O7 0.36(18) . . . . ?
C37 O8 C36 C20 -177.46(11) . . . . ?
C19 C20 C36 O7 -167.42(12) . . . . ?
C21 C20 C36 O7 1.34(18) . . . . ?
C19 C20 C36 O8 10.39(16) . . . . ?
C21 C20 C36 O8 179.15(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C26 H15 O5 0.95 2.32 2.8864(15) 117.3 .
C25 H13 O5 0.98 2.48 3.0300(16) 115.3 .
C14 H28 O3 0.95 2.31 2.8718(16) 117.1 .
C12 H32 O7 0.98 2.51 3.3898(17) 149.4 3_766
C11 H7 O5 0.98 2.47 3.0518(16) 117.6 .
C1 H1 O3 0.98 2.51 3.0330(18) 113.5 .
C4 H4A O3 0.98 2.52 3.0746(18) 115.8 .
C26 H15 O5 0.95 2.32 2.8864(15) 117.3 .
C25 H13 O5 0.98 2.48 3.0300(16) 115.3 .
C14 H28 O3 0.95 2.31 2.8718(16) 117.1 .
C12 H32 O7 0.98 2.51 3.3898(17) 149.4 3_766
C11 H7 O5 0.98 2.47 3.0518(16) 117.6 .
C1 H1 O3 0.98 2.51 3.0330(18) 113.5 .
C4 H4A O3 0.98 2.52 3.0746(18) 115.8 .
C26 H15 O5 0.95 2.32 2.8864(15) 117.3 .
C25 H13 O5 0.98 2.48 3.0300(16) 115.3 .
C12 H32 O7 0.98 2.51 3.3898(17) 149.4 3_766
C11 H7 O5 0.98 2.47 3.0518(16) 117.6 .
C1 H1 O3 0.98 2.51 3.0330(18) 113.5 .
C1 H1 O3 0.98 2.51 3.0330(18) 113.5 .
C11 H7 O5 0.98 2.47 3.0518(16) 117.6 .
C12 H32 O7 0.98 2.51 3.3898(17) 149.4 3_766
C25 H13 O5 0.98 2.48 3.0300(16) 115.3 .
C26 H15 O5 0.95 2.32 2.8864(15) 117.3 .
C1 H1 O3 0.98 2.51 3.0330(18) 113.5 .
C11 H7 O5 0.98 2.47 3.0518(16) 117.6 .
C12 H32 O7 0.98 2.51 3.3898(17) 149.4 3_766
C14 H28 O3 0.95 2.31 2.8718(16) 117.1 .
C25 H13 O5 0.98 2.48 3.0300(16) 115.3 .
C26 H15 O5 0.95 2.32 2.8864(15) 117.3 .
C4 H4A O3 0.98 2.52 3.0746(18) 115.8 .
C1 H1 O3 0.98 2.51 3.0330(18) 113.5 .
C11 H7 O5 0.98 2.47 3.0518(16) 117.6 .
C12 H32 O7 0.98 2.51 3.3898(17) 149.4 3_766
C14 H28 O3 0.95 2.31 2.8718(16) 117.1 .
C25 H13 O5 0.98 2.48 3.0300(16) 115.3 .
C26 H15 O5 0.95 2.32 2.8864(15) 117.3 .
C4 H4A O3 0.98 2.52 3.0746(18) 115.8 .
C1 H1 O3 0.98 2.51 3.0330(18) 113.5 .
C11 H7 O5 0.98 2.47 3.0518(16) 117.6 .
C12 H32 O7 0.98 2.51 3.3898(17) 149.4 3_766
C14 H28 O3 0.95 2.31 2.8718(16) 117.1 .
C25 H13 O5 0.98 2.48 3.0300(16) 115.3 .
C26 H15 O5 0.95 2.32 2.8864(15) 117.3 .

_refine_diff_density_max         1.296
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.056

