# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_meli01c
_database_code_depnum_ccdc_archive 'CCDC 1906991'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H70 Cl12 N6 O6'
_chemical_formula_weight         1540.74

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.6179(9)
_cell_length_b                   16.6222(7)
_cell_length_c                   21.6049(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7404.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.04

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             3184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.504
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7210
_exptl_absorpt_correction_T_max  0.7210
_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                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            386561
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.834
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9188
_reflns_number_gt                7673
_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       'APEX3 2016.1-0'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0388P)²+8.7510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9188
_refine_ls_number_parameters     442
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
N1 N 0.65055(7) 0.67798(8) 0.50291(6) 0.0136(3) Uani 1 1 d D . . . .
H01 H 0.6270(10) 0.6444(12) 0.4850(10) 0.023(5) Uiso 1 1 d D . . . .
O1 O 0.73994(5) 0.70231(6) 0.56076(5) 0.0167(2) Uani 1 1 d . . . . .
C1 C 0.70204(7) 0.65434(9) 0.53585(7) 0.0117(3) Uani 1 1 d . . . . .
C2 C 0.71192(7) 0.56537(9) 0.54322(7) 0.0112(3) Uani 1 1 d . . . . .
C3 C 0.74899(8) 0.53924(9) 0.59335(7) 0.0154(3) Uani 1 1 d . . . . .
H3 H 0.7686 0.5774 0.6202 0.018 Uiso 1 1 calc R U . . .
C4 C 0.75735(8) 0.45739(10) 0.60404(8) 0.0179(3) Uani 1 1 d . . . . .
H4 H 0.7814 0.4398 0.6390 0.021 Uiso 1 1 calc R U . . .
C5 C 0.73057(8) 0.40126(9) 0.56377(8) 0.0162(3) Uani 1 1 d . . . . .
H5 H 0.7366 0.3454 0.5711 0.019 Uiso 1 1 calc R U . . .
C6 C 0.69486(7) 0.42673(9) 0.51266(7) 0.0126(3) Uani 1 1 d . . . . .
C7 C 0.68489(7) 0.50911(9) 0.50301(7) 0.0118(3) Uani 1 1 d . . . . .
H7 H 0.6596 0.5267 0.4689 0.014 Uiso 1 1 calc R U . . .
C8 C 0.66394(7) 0.37090(9) 0.46641(7) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.67540(7) 0.29131(8) 0.47257(7) 0.0162(3) Uani 1 1 d D . . . .
H02 H 0.6975(10) 0.2736(12) 0.5021(9) 0.019 Uiso 1 1 d D U . . .
O2 O 0.62940(6) 0.39721(7) 0.42451(5) 0.0177(2) Uani 1 1 d . . . . .
C9 C 0.64162(8) 0.23428(9) 0.43135(8) 0.0181(3) Uani 1 1 d . . . . .
H9 H 0.6442 0.2556 0.3881 0.022 Uiso 1 1 calc R U . . .
C10 C 0.63183(8) 0.76294(9) 0.49739(8) 0.0156(3) Uani 1 1 d . . . . .
H10 H 0.6574 0.7942 0.5285 0.019 Uiso 1 1 calc R U . . .
C11 C 0.56051(8) 0.76922(9) 0.51480(7) 0.0137(3) Uani 1 1 d . . . . .
C12 C 0.51309(8) 0.79731(9) 0.47447(8) 0.0161(3) Uani 1 1 d . . . . .
H12 H 0.5251 0.8162 0.4346 0.019 Uiso 1 1 calc R U . . .
C13 C 0.44816(8) 0.79790(9) 0.49216(8) 0.0169(3) Uani 1 1 d . . . . .
H13 H 0.4163 0.8172 0.4641 0.020 Uiso 1 1 calc R U . . .
C14 C 0.42931(8) 0.77057(9) 0.55042(8) 0.0157(3) Uani 1 1 d . . . . .
N3 N 0.47958(6) 0.53137(8) 0.36694(6) 0.0130(3) Uani 1 1 d . . . . .
O3 O 0.55504(6) 0.59803(7) 0.42361(6) 0.0210(3) Uani 1 1 d . . . . .
C15 C 0.47696(8) 0.74477(10) 0.59136(8) 0.0189(3) Uani 1 1 d . . . . .
H15 H 0.4651 0.7275 0.6317 0.023 Uiso 1 1 calc R U . . .
C16 C 0.54162(8) 0.74392(10) 0.57391(8) 0.0180(3) Uani 1 1 d . . . . .
H16 H 0.5736 0.7259 0.6024 0.022 Uiso 1 1 calc R U . . .
C17 C 0.67467(9) 0.15265(10) 0.43282(9) 0.0242(4) Uani 1 1 d . . . . .
H17A H 0.7200 0.1585 0.4201 0.036 Uiso 1 1 calc R U . . .
H17B H 0.6524 0.1159 0.4044 0.036 Uiso 1 1 calc R U . . .
H17C H 0.6729 0.1308 0.4749 0.036 Uiso 1 1 calc R U . . .
C18 C 0.64890(9) 0.79492(12) 0.43339(9) 0.0259(4) Uani 1 1 d . . . . .
H18A H 0.6958 0.7908 0.4269 0.039 Uiso 1 1 calc R U . . .
H18B H 0.6356 0.8514 0.4302 0.039 Uiso 1 1 calc R U . . .
H18C H 0.6263 0.7632 0.4019 0.039 Uiso 1 1 calc R U . . .
C19 C 0.51500(7) 0.54313(9) 0.41893(7) 0.0137(3) Uani 1 1 d . . . . .
C20 C 0.50377(7) 0.48619(9) 0.47141(7) 0.0138(3) Uani 1 1 d . . . . .
H20 H 0.5020 0.4299 0.4638 0.017 Uiso 1 1 calc R U . . .
C21 C 0.48714(8) 0.58571(10) 0.31379(7) 0.0154(3) Uani 1 1 d . . . . .
H21A H 0.4935 0.5535 0.2757 0.018 Uiso 1 1 calc R U . . .
H21B H 0.5262 0.6194 0.3199 0.018 Uiso 1 1 calc R U . . .
C22 C 0.42863(8) 0.63928(9) 0.30593(7) 0.0157(3) Uani 1 1 d . . . . .
C23 C 0.41074(8) 0.69213(10) 0.35296(8) 0.0187(3) Uani 1 1 d . . . . .
H23 H 0.4364 0.6957 0.3894 0.022 Uiso 1 1 calc R U . . .
C24 C 0.35570(9) 0.73969(11) 0.34695(9) 0.0236(4) Uani 1 1 d . . . . .
H24 H 0.3438 0.7756 0.3792 0.028 Uiso 1 1 calc R U . . .
C25 C 0.31800(9) 0.73468(12) 0.29380(10) 0.0296(4) Uani 1 1 d . . . . .
H25 H 0.2799 0.7664 0.2900 0.035 Uiso 1 1 calc R U . . .
C26 C 0.33608(10) 0.68323(13) 0.24629(10) 0.0327(4) Uani 1 1 d . . . . .
H26 H 0.3108 0.6806 0.2096 0.039 Uiso 1 1 calc R U . . .
C27 C 0.39116(9) 0.63540(11) 0.25222(9) 0.0258(4) Uani 1 1 d . . . . .
H27 H 0.4032 0.6001 0.2197 0.031 Uiso 1 1 calc R U . . .
C31 C 0.42513(7) 0.47541(9) 0.36290(7) 0.0140(3) Uani 1 1 d . . . . .
H31A H 0.3846 0.5064 0.3566 0.017 Uiso 1 1 calc R U . . .
H31B H 0.4212 0.4461 0.4026 0.017 Uiso 1 1 calc R U . . .
C32 C 0.43233(8) 0.41497(9) 0.31084(7) 0.0151(3) Uani 1 1 d . . . . .
C33 C 0.49285(8) 0.38729(10) 0.29249(8) 0.0183(3) Uani 1 1 d . . . . .
H33 H 0.5308 0.4083 0.3115 0.022 Uiso 1 1 calc R U . . .
C34 C 0.49836(10) 0.32904(10) 0.24652(8) 0.0242(4) Uani 1 1 d . . . . .
H34 H 0.5400 0.3103 0.2343 0.029 Uiso 1 1 calc R U . . .
C35 C 0.44330(11) 0.29844(11) 0.21871(9) 0.0289(4) Uani 1 1 d . . . . .
H35 H 0.4470 0.2583 0.1876 0.035 Uiso 1 1 calc R U . . .
C36 C 0.38289(10) 0.32630(13) 0.23617(9) 0.0319(4) Uani 1 1 d . . . . .
H36 H 0.3451 0.3054 0.2169 0.038 Uiso 1 1 calc R U . . .
C37 C 0.37722(9) 0.38483(11) 0.28189(8) 0.0240(4) Uani 1 1 d . . . . .
H37 H 0.3356 0.4042 0.2934 0.029 Uiso 1 1 calc R U . . .
C91 C 0.52682(9) 0.94855(10) 0.60061(8) 0.0216(3) Uani 1 1 d . . . . .
H91 H 0.5054 0.9020 0.5796 0.026 Uiso 1 1 calc R U . . .
Cl1 Cl 0.46579(3) 1.01496(3) 0.62668(3) 0.03731(13) Uani 1 1 d . . . . .
Cl2 Cl 0.57831(3) 0.99582(3) 0.54686(2) 0.03582(12) Uani 1 1 d . . . . .
Cl3 Cl 0.57158(3) 0.91153(3) 0.66386(2) 0.03476(12) Uani 1 1 d . . . . .
C92 C 0.68798(9) 0.49584(12) 0.31972(9) 0.0261(4) Uani 1 1 d . . . . .
H92 H 0.6587 0.4816 0.3550 0.031 Uiso 1 1 calc R U . . .
Cl4 Cl 0.67565(3) 0.59770(3) 0.30089(3) 0.04321(14) Uani 1 1 d . . . . .
Cl5 Cl 0.76846(3) 0.47892(4) 0.34293(3) 0.04566(15) Uani 1 1 d . . . . .
Cl6 Cl 0.66802(3) 0.43458(4) 0.25624(3) 0.04781(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.337(2) . ?
N1 C10 1.4689(19) . ?
N1 H01 0.834(18) . ?
O1 C1 1.2394(19) . ?
C1 C2 1.501(2) . ?
C2 C7 1.393(2) . ?
C2 C3 1.395(2) . ?
C3 C4 1.391(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(2) . ?
C6 C8 1.505(2) . ?
C7 H7 0.9500 . ?
C8 O2 1.232(2) . ?
C8 N2 1.350(2) . ?
N2 C9 1.475(2) . ?
N2 H02 0.838(18) . ?
C9 C14 1.516(2) 5_666 ?
C9 C17 1.519(2) . ?
C9 H9 1.0000 . ?
C10 C11 1.522(2) . ?
C10 C18 1.523(2) . ?
C10 H10 1.0000 . ?
C11 C12 1.390(2) . ?
C11 C16 1.400(2) . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(2) . ?
C14 C9 1.517(2) 5_666 ?
N3 C19 1.354(2) . ?
N3 C31 1.4606(19) . ?
N3 C21 1.469(2) . ?
O3 C19 1.2347(19) . ?
C15 C16 1.386(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.495(2) . ?
C20 C20 1.327(3) 5_666 ?
C20 H20 0.9500 . ?
C21 C22 1.509(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.393(2) . ?
C22 C27 1.395(2) . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C31 C32 1.515(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.388(2) . ?
C32 C37 1.390(2) . ?
C33 C34 1.392(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C91 Cl2 1.7588(18) . ?
C91 Cl3 1.7598(18) . ?
C91 Cl1 1.7662(19) . ?
C91 H91 1.0000 . ?
C92 Cl5 1.756(2) . ?
C92 Cl6 1.757(2) . ?
C92 Cl4 1.760(2) . ?
C92 H92 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C10 122.29(13) . . ?
C1 N1 H01 120.8(15) . . ?
C10 N1 H01 116.9(15) . . ?
O1 C1 N1 122.87(14) . . ?
O1 C1 C2 120.14(13) . . ?
N1 C1 C2 116.98(13) . . ?
C7 C2 C3 119.64(14) . . ?
C7 C2 C1 122.75(14) . . ?
C3 C2 C1 117.60(13) . . ?
C4 C3 C2 120.09(15) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.24(15) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.13(14) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 119.52(14) . . ?
C5 C6 C8 124.23(14) . . ?
C7 C6 C8 116.23(14) . . ?
C2 C7 C6 120.33(14) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O2 C8 N2 121.43(15) . . ?
O2 C8 C6 120.90(14) . . ?
N2 C8 C6 117.67(14) . . ?
C8 N2 C9 119.16(14) . . ?
C8 N2 H02 121.0(14) . . ?
C9 N2 H02 119.4(14) . . ?
N2 C9 C14 109.44(13) . 5_666 ?
N2 C9 C17 110.46(14) . . ?
C14 C9 C17 112.32(14) 5_666 . ?
N2 C9 H9 108.2 . . ?
C14 C9 H9 108.2 5_666 . ?
C17 C9 H9 108.2 . . ?
N1 C10 C11 107.45(12) . . ?
N1 C10 C18 110.40(14) . . ?
C11 C10 C18 115.07(13) . . ?
N1 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C18 C10 H10 107.9 . . ?
C12 C11 C16 118.49(15) . . ?
C12 C11 C10 123.22(15) . . ?
C16 C11 C10 118.28(14) . . ?
C11 C12 C13 120.44(15) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 120.91(15) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 118.58(15) . . ?
C15 C14 C9 120.00(15) . 5_666 ?
C13 C14 C9 121.39(15) . 5_666 ?
C19 N3 C31 123.79(13) . . ?
C19 N3 C21 120.16(13) . . ?
C31 N3 C21 115.23(12) . . ?
C16 C15 C14 120.67(16) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 120.86(15) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 N3 122.35(15) . . ?
O3 C19 C20 120.63(14) . . ?
N3 C19 C20 117.02(13) . . ?
C20 C20 C19 120.33(18) 5_666 . ?
C20 C20 H20 119.8 5_666 . ?
C19 C20 H20 119.8 . . ?
N3 C21 C22 111.46(13) . . ?
N3 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N3 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C27 119.28(16) . . ?
C23 C22 C21 120.11(15) . . ?
C27 C22 C21 120.60(15) . . ?
C24 C23 C22 120.47(16) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.02(17) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 119.88(17) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.22(18) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.12(18) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
N3 C31 C32 113.04(13) . . ?
N3 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N3 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C37 119.14(15) . . ?
C33 C32 C31 121.32(14) . . ?
C37 C32 C31 119.52(15) . . ?
C32 C33 C34 120.53(16) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.96(17) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 119.92(17) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.28(18) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 120.17(18) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
Cl2 C91 Cl3 110.63(10) . . ?
Cl2 C91 Cl1 111.19(10) . . ?
Cl3 C91 Cl1 110.15(10) . . ?
Cl2 C91 H91 108.3 . . ?
Cl3 C91 H91 108.3 . . ?
Cl1 C91 H91 108.3 . . ?
Cl5 C92 Cl6 110.56(11) . . ?
Cl5 C92 Cl4 110.90(10) . . ?
Cl6 C92 Cl4 110.08(11) . . ?
Cl5 C92 H92 108.4 . . ?
Cl6 C92 H92 108.4 . . ?
Cl4 C92 H92 108.4 . . ?

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
C10 N1 C1 O1 -4.7(2) . . . . ?
C10 N1 C1 C2 173.84(14) . . . . ?
O1 C1 C2 C7 -160.00(15) . . . . ?
N1 C1 C2 C7 21.4(2) . . . . ?
O1 C1 C2 C3 21.1(2) . . . . ?
N1 C1 C2 C3 -157.50(14) . . . . ?
C7 C2 C3 C4 -1.8(2) . . . . ?
C1 C2 C3 C4 177.15(14) . . . . ?
C2 C3 C4 C5 2.0(2) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C7 -1.5(2) . . . . ?
C4 C5 C6 C8 180.00(15) . . . . ?
C3 C2 C7 C6 -0.1(2) . . . . ?
C1 C2 C7 C6 -178.99(14) . . . . ?
C5 C6 C7 C2 1.7(2) . . . . ?
C8 C6 C7 C2 -179.64(13) . . . . ?
C5 C6 C8 O2 175.17(15) . . . . ?
C7 C6 C8 O2 -3.4(2) . . . . ?
C5 C6 C8 N2 -4.8(2) . . . . ?
C7 C6 C8 N2 176.66(14) . . . . ?
O2 C8 N2 C9 -5.0(2) . . . . ?
C6 C8 N2 C9 174.95(13) . . . . ?
C8 N2 C9 C14 -72.09(19) . . . 5_666 ?
C8 N2 C9 C17 163.75(15) . . . . ?
C1 N1 C10 C11 -127.93(15) . . . . ?
C1 N1 C10 C18 105.85(17) . . . . ?
N1 C10 C11 C12 -119.59(16) . . . . ?
C18 C10 C11 C12 3.8(2) . . . . ?
N1 C10 C11 C16 59.07(18) . . . . ?
C18 C10 C11 C16 -177.53(15) . . . . ?
C16 C11 C12 C13 -1.8(2) . . . . ?
C10 C11 C12 C13 176.83(14) . . . . ?
C11 C12 C13 C14 0.1(2) . . . . ?
C12 C13 C14 C15 1.8(2) . . . . ?
C12 C13 C14 C9 -175.88(14) . . . 5_666 ?
C13 C14 C15 C16 -2.0(2) . . . . ?
C9 C14 C15 C16 175.78(15) 5_666 . . . ?
C14 C15 C16 C11 0.2(2) . . . . ?
C12 C11 C16 C15 1.7(2) . . . . ?
C10 C11 C16 C15 -177.03(15) . . . . ?
C31 N3 C19 O3 -170.24(15) . . . . ?
C21 N3 C19 O3 -1.1(2) . . . . ?
C31 N3 C19 C20 9.8(2) . . . . ?
C21 N3 C19 C20 178.99(13) . . . . ?
O3 C19 C20 C20 46.5(3) . . . 5_666 ?
N3 C19 C20 C20 -133.5(2) . . . 5_666 ?
C19 N3 C21 C22 -108.52(16) . . . . ?
C31 N3 C21 C22 61.52(17) . . . . ?
N3 C21 C22 C23 60.69(19) . . . . ?
N3 C21 C22 C27 -118.03(17) . . . . ?
C27 C22 C23 C24 0.9(2) . . . . ?
C21 C22 C23 C24 -177.82(15) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C24 C25 C26 C27 1.3(3) . . . . ?
C25 C26 C27 C22 -0.3(3) . . . . ?
C23 C22 C27 C26 -0.8(3) . . . . ?
C21 C22 C27 C26 177.93(17) . . . . ?
C19 N3 C31 C32 -125.21(16) . . . . ?
C21 N3 C31 C32 65.16(17) . . . . ?
N3 C31 C32 C33 32.0(2) . . . . ?
N3 C31 C32 C37 -149.74(15) . . . . ?
C37 C32 C33 C34 -1.2(2) . . . . ?
C31 C32 C33 C34 177.04(15) . . . . ?
C32 C33 C34 C35 0.1(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C33 C32 C37 C36 1.5(3) . . . . ?
C31 C32 C37 C36 -176.75(17) . . . . ?
C35 C36 C37 C32 -0.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H01 O3 0.834(18) 2.135(19) 2.9291(18) 159(2) .
N2 H02 O1 0.838(18) 2.161(18) 2.9775(19) 164.5(19) 8_755
C92 H92 O2 1.00 2.14 3.045(2) 149.1 .

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.061


####################################################################### 
# 
# 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_ccl_165_twin_a
_database_code_depnum_ccdc_archive 'CCDC 1906993'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H60 N4 O8 S4'
_chemical_formula_weight         901.20

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'
S S 0.1246 0.1234 '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                   8.9332(6)
_cell_length_b                   17.8759(13)
_cell_length_c                   15.1341(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.251(3)
_cell_angle_gamma                90
_cell_volume                     2342.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9407
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.0

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.257
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'TWINABS version 2012/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            5488
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.796
_diffrn_reflns_theta_max         27.076
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5488
_reflns_number_gt                4860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'APEX3 2017.3 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
NH free with DFIX
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+2.9094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5488
_refine_ls_number_parameters     286
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.1012(3) 0.51045(12) 0.16177(15) 0.0183(5) Uani 1 1 d D . . . .
H01 H -0.027(3) 0.5282(14) 0.1463(17) 0.009(7) Uiso 1 1 d D . . . .
C1 C -0.0841(3) 0.45827(14) 0.22730(16) 0.0170(5) Uani 1 1 d . . . . .
O1 O -0.1938(2) 0.43505(11) 0.25471(12) 0.0230(4) Uani 1 1 d . . . . .
C2 C 0.0763(3) 0.42788(14) 0.26678(16) 0.0159(5) Uani 1 1 d . . . . .
C3 C 0.2049(3) 0.44397(14) 0.23355(17) 0.0184(5) Uani 1 1 d . . . . .
H3 H 0.195454 0.475933 0.182321 0.022 Uiso 1 1 calc R U . . .
C4 C 0.3472(3) 0.41290(14) 0.27592(17) 0.0193(5) Uani 1 1 d . . . . .
H4 H 0.434579 0.423292 0.252661 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3636(3) 0.36699(14) 0.35154(16) 0.0164(5) Uani 1 1 d . . . . .
H5 H 0.461679 0.346500 0.380195 0.020 Uiso 1 1 calc R U . . .
C6 C 0.2353(3) 0.35109(13) 0.38528(16) 0.0149(5) Uani 1 1 d . . . . .
C7 C 0.0931(3) 0.38074(13) 0.34165(16) 0.0159(5) Uani 1 1 d . . . . .
H7 H 0.004951 0.368580 0.363388 0.019 Uiso 1 1 calc R U . . .
C8 C 0.2398(3) 0.30257(14) 0.46749(16) 0.0161(5) Uani 1 1 d . . . . .
O2 O 0.1186(2) 0.27954(11) 0.48220(13) 0.0254(4) Uani 1 1 d . . . . .
N2 N 0.3784(3) 0.28733(12) 0.52258(14) 0.0165(4) Uani 1 1 d D . . . .
H02 H 0.458(2) 0.3103(14) 0.5181(18) 0.012(7) Uiso 1 1 d D . . . .
C9 C 0.3911(3) 0.24763(14) 0.60936(16) 0.0159(5) Uani 1 1 d . . . . .
H9 H 0.311943 0.206881 0.598810 0.019 Uiso 1 1 calc R U . . .
C10 C 0.3579(3) 0.30060(13) 0.68118(16) 0.0152(5) Uani 1 1 d . . . . .
C11 C 0.4497(3) 0.36352(15) 0.70840(17) 0.0193(5) Uani 1 1 d . . . . .
H11 H 0.535250 0.372907 0.683099 0.023 Uiso 1 1 calc R U . . .
C12 C 0.4171(3) 0.41252(14) 0.77216(17) 0.0194(5) Uani 1 1 d . . . . .
H12 H 0.480799 0.455170 0.790143 0.023 Uiso 1 1 calc R U . . .
C13 C 0.2930(3) 0.40018(14) 0.81001(16) 0.0165(5) Uani 1 1 d . . . . .
C14 C 0.2027(3) 0.33678(14) 0.78357(17) 0.0191(5) Uani 1 1 d . . . . .
H14 H 0.117986 0.327095 0.809501 0.023 Uiso 1 1 calc R U . . .
C15 C 0.2347(3) 0.28761(14) 0.71990(17) 0.0177(5) Uani 1 1 d . . . . .
H15 H 0.171847 0.244621 0.702583 0.021 Uiso 1 1 calc R U . . .
C16 C 0.2538(3) 0.45660(15) 0.87657(17) 0.0192(5) Uani 1 1 d . . . . .
H16 H 0.332007 0.497710 0.885492 0.023 Uiso 1 1 calc R U . . .
C33 C 0.5507(3) 0.21168(14) 0.63863(17) 0.0197(5) Uani 1 1 d . . . . .
H33A H 0.563150 0.175454 0.592371 0.030 Uiso 1 1 calc R U . . .
H33B H 0.561085 0.186032 0.697067 0.030 Uiso 1 1 calc R U . . .
H33C H 0.630159 0.250471 0.645243 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2588(4) 0.42245(16) 0.96964(17) 0.0259(6) Uani 1 1 d . . . . .
H34A H 0.235788 0.461139 1.010235 0.039 Uiso 1 1 calc R U . . .
H34B H 0.361957 0.401907 0.995753 0.039 Uiso 1 1 calc R U . . .
H34C H 0.181986 0.382358 0.962727 0.039 Uiso 1 1 calc R U . . .
S1 S 0.76524(9) 0.36103(4) 0.94169(5) 0.02896(17) Uani 1 1 d . . . . .
O91 O 0.8525(3) 0.41128(14) 0.89537(19) 0.0554(7) Uani 1 1 d . . . . .
C91 C 0.7546(5) 0.2735(2) 0.8854(3) 0.0570(12) Uani 1 1 d . . . . .
H91A H 0.687846 0.277959 0.823715 0.085 Uiso 1 1 calc R U . . .
H91B H 0.711790 0.235918 0.919543 0.085 Uiso 1 1 calc R U . . .
H91C H 0.858321 0.258115 0.881956 0.085 Uiso 1 1 calc R U . . .
C92 C 0.8945(4) 0.3324(2) 1.0457(2) 0.0399(8) Uani 1 1 d . . . . .
H92A H 0.988460 0.311622 1.032812 0.060 Uiso 1 1 calc R U . . .
H92B H 0.844727 0.294204 1.075145 0.060 Uiso 1 1 calc R U . . .
H92C H 0.921534 0.375634 1.086324 0.060 Uiso 1 1 calc R U . . .
S2 S 0.73260(8) 0.43384(4) 0.55383(5) 0.02271(15) Uani 1 1 d . . . . .
O92 O 0.6676(2) 0.35690(12) 0.52849(14) 0.0314(5) Uani 1 1 d . . . . .
C93 C 0.9373(3) 0.42219(17) 0.5768(2) 0.0278(6) Uani 1 1 d . . . . .
H93A H 0.973813 0.394269 0.633798 0.042 Uiso 1 1 calc R U . . .
H93B H 0.987170 0.471393 0.582589 0.042 Uiso 1 1 calc R U . . .
H93C H 0.963226 0.394512 0.526690 0.042 Uiso 1 1 calc R U . . .
C94 C 0.7029(3) 0.48515(16) 0.44945(19) 0.0262(6) Uani 1 1 d . . . . .
H94A H 0.745832 0.456969 0.405861 0.039 Uiso 1 1 calc R U . . .
H94B H 0.754669 0.533778 0.461231 0.039 Uiso 1 1 calc R U . . .
H94C H 0.592025 0.492816 0.424083 0.039 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
N1 C1 1.343(3) . ?
N1 C16 1.467(3) 3_566 ?
N1 H01 0.816(17) . ?
C1 O1 1.227(3) . ?
C1 C2 1.511(3) . ?
C2 C7 1.390(3) . ?
C2 C3 1.393(4) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(4) . ?
C6 C8 1.509(3) . ?
C7 H7 0.9500 . ?
C8 O2 1.229(3) . ?
C8 N2 1.339(3) . ?
N2 C9 1.473(3) . ?
N2 H02 0.837(17) . ?
C9 C10 1.525(3) . ?
C9 C33 1.527(3) . ?
C9 H9 1.0000 . ?
C10 C15 1.388(4) . ?
C10 C11 1.393(4) . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 C16 1.526(3) . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C34 1.526(3) . ?
C16 H16 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
S1 O91 1.475(2) . ?
S1 C91 1.773(4) . ?
S1 C92 1.783(3) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
S2 O92 1.506(2) . ?
S2 C93 1.788(3) . ?
S2 C94 1.789(3) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 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
C1 N1 C16 119.8(2) . 3_566 ?
C1 N1 H01 122(2) . . ?
C16 N1 H01 117.9(19) 3_566 . ?
O1 C1 N1 122.0(2) . . ?
O1 C1 C2 120.2(2) . . ?
N1 C1 C2 117.8(2) . . ?
C7 C2 C3 119.1(2) . . ?
C7 C2 C1 116.2(2) . . ?
C3 C2 C1 124.7(2) . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 119.2(2) . . ?
C7 C6 C8 116.6(2) . . ?
C5 C6 C8 124.2(2) . . ?
C6 C7 C2 121.5(2) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
O2 C8 N2 122.7(2) . . ?
O2 C8 C6 119.7(2) . . ?
N2 C8 C6 117.6(2) . . ?
C8 N2 C9 120.6(2) . . ?
C8 N2 H02 121.5(19) . . ?
C9 N2 H02 115.4(19) . . ?
N2 C9 C10 110.5(2) . . ?
N2 C9 C33 108.8(2) . . ?
C10 C9 C33 112.7(2) . . ?
N2 C9 H9 108.2 . . ?
C10 C9 H9 108.2 . . ?
C33 C9 H9 108.2 . . ?
C15 C10 C11 118.7(2) . . ?
C15 C10 C9 120.7(2) . . ?
C11 C10 C9 120.6(2) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 118.5(2) . . ?
C12 C13 C16 120.3(2) . . ?
C14 C13 C16 121.1(2) . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
N1 C16 C34 109.8(2) 3_566 . ?
N1 C16 C13 110.3(2) 3_566 . ?
C34 C16 C13 112.7(2) . . ?
N1 C16 H16 108.0 3_566 . ?
C34 C16 H16 108.0 . . ?
C13 C16 H16 108.0 . . ?
C9 C33 H33A 109.5 . . ?
C9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C34 H34A 109.5 . . ?
C16 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C16 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O91 S1 C91 106.4(2) . . ?
O91 S1 C92 106.92(17) . . ?
C91 S1 C92 96.72(16) . . ?
S1 C91 H91A 109.5 . . ?
S1 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
S1 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
S1 C92 H92A 109.5 . . ?
S1 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
S1 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O92 S2 C93 104.79(13) . . ?
O92 S2 C94 106.23(13) . . ?
C93 S2 C94 98.84(14) . . ?
S2 C93 H93A 109.5 . . ?
S2 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
S2 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
S2 C94 H94A 109.5 . . ?
S2 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
S2 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H01 O91 0.816(17) 2.120(18) 2.931(3) 172(3) 3_666 yes
N2 H02 O92 0.837(17) 2.021(18) 2.848(3) 170(3) . yes
C91 H91B O92 0.98 2.44 3.399(5) 166.2 4_566 yes
C91 H91C O2 0.98 2.53 3.358(5) 141.5 4_666 yes
C92 H92A O2 0.98 2.24 3.144(4) 152.2 4_666 yes
C94 H94A O1 0.98 2.51 3.417(3) 154.5 1_655 yes

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.062












#===END
####################################################################### 
# 
# 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_23032017_50sg_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1906992'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H68 Cl2 N6 O6'
_chemical_formula_weight         1148.19

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   50.7230(19)
_cell_length_b                   11.0306(4)
_cell_length_c                   22.3781(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.156(2)
_cell_angle_gamma                90
_cell_volume                     12085.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9118
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      27.59

_exptl_crystal_description       prism
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             4848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.166
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7219
_exptl_absorpt_correction_T_max  0.7437
_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                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            227877
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.065
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13316
_reflns_number_gt                9309
_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.
 
 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.
;

_computing_data_collection       
'APEX2 2014.1-1 (Bruker AXS Inc.) o APEX3 2016.1-0 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;

There is a poorly-resolved region of residual elelctron density; 
this could not be adequately modelled and so was "removed" using 
the program SQUEEZE, which is part of the PLATON system. 
The void volume per cell was 462 Å³, with a void electron count per cell of 168. 
This additional solvent was NOT taken account of when calculating derived parameters such as the formula weight, 
because the nature of the solvent was uncertain.





;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+20.6642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13316
_refine_ls_number_parameters     769
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.34120(3) 0.63524(15) 0.50140(8) 0.0188(4) Uani 1 1 d D . . . .
H01 H 0.3566(4) 0.624(2) 0.4924(10) 0.023(6) Uiso 1 1 d D . . . .
N2 N 0.41150(4) 0.34021(16) 0.46171(8) 0.0235(4) Uani 1 1 d D . . . .
H02 H 0.4069(4) 0.4121(16) 0.4700(10) 0.026(6) Uiso 1 1 d D . . . .
N3 N 0.41292(3) 0.59218(15) 0.17803(8) 0.0191(4) Uani 1 1 d D . . . .
H03 H 0.3982(4) 0.608(2) 0.1891(11) 0.031(7) Uiso 1 1 d D . . . .
N4 N 0.34910(4) 0.91311(16) 0.22665(8) 0.0228(4) Uani 1 1 d D . . . .
H04 H 0.3524(5) 0.8372(16) 0.2233(11) 0.032(7) Uiso 1 1 d D . . . .
N5 N 0.41273(3) 0.80572(14) 0.43646(7) 0.0166(4) Uani 1 1 d . . . . .
N6 N 0.34734(3) 0.44704(15) 0.25629(7) 0.0168(4) Uani 1 1 d . . . . .
O1 O 0.30774(3) 0.55778(14) 0.53901(7) 0.0307(4) Uani 1 1 d . . . . .
O2 O 0.40267(4) 0.14039(14) 0.46648(8) 0.0394(4) Uani 1 1 d . . . . .
O3 O 0.44686(4) 0.65498(15) 0.13805(9) 0.0473(5) Uani 1 1 d . . . . .
O4 O 0.35978(3) 1.10813(13) 0.21364(8) 0.0332(4) Uani 1 1 d . . . . .
O5 O 0.39524(3) 0.62954(12) 0.46172(6) 0.0207(3) Uani 1 1 d . . . . .
O6 O 0.36094(3) 0.63060(13) 0.22929(6) 0.0222(3) Uani 1 1 d . . . . .
C1 C 0.32864(4) 0.54276(18) 0.52193(9) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.34114(4) 0.41937(18) 0.52404(9) 0.0179(4) Uani 1 1 d . . . . .
C3 C 0.33034(4) 0.32652(19) 0.55258(10) 0.0237(5) Uani 1 1 d . . . . .
H3 H 0.315461 0.342656 0.569812 0.028 Uiso 1 1 calc R U . . .
C4 C 0.34119(5) 0.21104(19) 0.55594(10) 0.0260(5) Uani 1 1 d . . . . .
H4 H 0.333813 0.148290 0.575761 0.031 Uiso 1 1 calc R U . . .
C5 C 0.36269(4) 0.18636(19) 0.53064(10) 0.0233(5) Uani 1 1 d . . . . .
H5 H 0.370029 0.106718 0.533178 0.028 Uiso 1 1 calc R U . . .
C6 C 0.37367(4) 0.27749(18) 0.50143(9) 0.0199(4) Uani 1 1 d . . . . .
C7 C 0.36273(4) 0.39368(17) 0.49845(9) 0.0176(4) Uani 1 1 d . . . . .
H7 H 0.370122 0.456426 0.478652 0.021 Uiso 1 1 calc R U . . .
C8 C 0.39707(5) 0.24636(19) 0.47507(9) 0.0235(5) Uani 1 1 d . . . . .
C9 C 0.43741(4) 0.3260(2) 0.44485(10) 0.0264(5) Uani 1 1 d . . . . .
H9 H 0.442440 0.238214 0.448949 0.032 Uiso 1 1 calc R U . . .
C10 C 0.32984(4) 0.75805(18) 0.49481(9) 0.0204(4) Uani 1 1 d . . . . .
H10 H 0.310324 0.751433 0.496038 0.024 Uiso 1 1 calc R U . . .
C11 C 0.32991(4) 0.80575(18) 0.43121(9) 0.0180(4) Uani 1 1 d . . . . .
C12 C 0.31215(4) 0.75340(18) 0.37989(10) 0.0212(5) Uani 1 1 d . . . . .
H12 H 0.300858 0.688102 0.385660 0.025 Uiso 1 1 calc R U . . .
C13 C 0.31047(4) 0.79390(19) 0.32045(10) 0.0214(4) Uani 1 1 d . . . . .
H13 H 0.298041 0.756445 0.286219 0.026 Uiso 1 1 calc R U . . .
C14 C 0.32675(4) 0.88859(18) 0.31046(9) 0.0190(4) Uani 1 1 d . . . . .
C15 C 0.34530(4) 0.93848(18) 0.36163(10) 0.0210(5) Uani 1 1 d . . . . .
H15 H 0.357173 1.001249 0.355620 0.025 Uiso 1 1 calc R U . . .
C16 C 0.34683(4) 0.89853(18) 0.42128(10) 0.0202(4) Uani 1 1 d . . . . .
H16 H 0.359507 0.934798 0.455498 0.024 Uiso 1 1 calc R U . . .
C17 C 0.45940(5) 0.3959(3) 0.49148(11) 0.0370(6) Uani 1 1 d . . . . .
H17A H 0.455121 0.482664 0.488093 0.056 Uiso 1 1 calc R U . . .
H17B H 0.477152 0.382066 0.482924 0.056 Uiso 1 1 calc R U . . .
H17C H 0.460096 0.367910 0.533422 0.056 Uiso 1 1 calc R U . . .
C18 C 0.34430(5) 0.8381(2) 0.54877(10) 0.0290(5) Uani 1 1 d . . . . .
H18A H 0.342513 0.802400 0.587617 0.043 Uiso 1 1 calc R U . . .
H18B H 0.336022 0.919025 0.543674 0.043 Uiso 1 1 calc R U . . .
H18C H 0.363682 0.844579 0.549796 0.043 Uiso 1 1 calc R U . . .
C19 C 0.32457(4) 0.9432(2) 0.24693(10) 0.0240(5) Uani 1 1 d . . . . .
H19 H 0.324346 1.033244 0.251769 0.029 Uiso 1 1 calc R U . . .
C20 C 0.36451(4) 0.99929(18) 0.21000(9) 0.0209(4) Uani 1 1 d . . . . .
C21 C 0.38810(4) 0.95810(18) 0.18644(9) 0.0184(4) Uani 1 1 d . . . . .
C22 C 0.40323(5) 1.04727(19) 0.16659(10) 0.0250(5) Uani 1 1 d . . . . .
H22 H 0.398437 1.130124 0.168716 0.030 Uiso 1 1 calc R U . . .
C23 C 0.42514(5) 1.0166(2) 0.14381(10) 0.0275(5) Uani 1 1 d . . . . .
H23 H 0.435433 1.078494 0.130801 0.033 Uiso 1 1 calc R U . . .
C24 C 0.43215(4) 0.89658(19) 0.13984(9) 0.0221(5) Uani 1 1 d . . . . .
H24 H 0.447039 0.875910 0.123404 0.027 Uiso 1 1 calc R U . . .
C25 C 0.41748(4) 0.80596(18) 0.15987(9) 0.0191(4) Uani 1 1 d . . . . .
C26 C 0.39551(4) 0.83803(18) 0.18322(9) 0.0190(4) Uani 1 1 d . . . . .
H26 H 0.385453 0.776397 0.197153 0.023 Uiso 1 1 calc R U . . .
C27 C 0.42693(4) 0.67824(19) 0.15716(10) 0.0229(5) Uani 1 1 d . . . . .
C28 C 0.42182(4) 0.46547(17) 0.18496(9) 0.0194(4) Uani 1 1 d . . . . .
H28 H 0.440402 0.462431 0.177507 0.023 Uiso 1 1 calc R U . . .
C29 C 0.42500(4) 0.42687(18) 0.25183(9) 0.0184(4) Uani 1 1 d . . . . .
C30 C 0.41168(4) 0.32741(18) 0.26913(10) 0.0206(4) Uani 1 1 d . . . . .
H30 H 0.399383 0.280980 0.238295 0.025 Uiso 1 1 calc R U . . .
C31 C 0.41625(4) 0.29583(19) 0.33092(10) 0.0219(5) Uani 1 1 d . . . . .
H31 H 0.407155 0.227166 0.341667 0.026 Uiso 1 1 calc R U . . .
C32 C 0.43374(4) 0.36179(19) 0.37739(10) 0.0212(4) Uani 1 1 d . . . . .
C33 C 0.44691(4) 0.46112(19) 0.35997(10) 0.0241(5) Uani 1 1 d . . . . .
H33 H 0.459054 0.508041 0.390857 0.029 Uiso 1 1 calc R U . . .
C34 C 0.44258(4) 0.49245(19) 0.29853(10) 0.0224(5) Uani 1 1 d . . . . .
H34 H 0.451877 0.560624 0.287919 0.027 Uiso 1 1 calc R U . . .
C35 C 0.29894(5) 0.9092(2) 0.19706(11) 0.0368(6) Uani 1 1 d . . . . .
H35A H 0.298482 0.954205 0.159053 0.055 Uiso 1 1 calc R U . . .
H35B H 0.282761 0.929469 0.211240 0.055 Uiso 1 1 calc R U . . .
H35C H 0.299077 0.821961 0.188787 0.055 Uiso 1 1 calc R U . . .
C36 C 0.40329(5) 0.38716(19) 0.13576(10) 0.0248(5) Uani 1 1 d . . . . .
H36A H 0.385077 0.383714 0.143059 0.037 Uiso 1 1 calc R U . . .
H36B H 0.410868 0.305105 0.137636 0.037 Uiso 1 1 calc R U . . .
H36C H 0.401954 0.422073 0.094809 0.037 Uiso 1 1 calc R U . . .
C37 C 0.39992(4) 0.69889(18) 0.42171(9) 0.0170(4) Uani 1 1 d . . . . .
C38 C 0.39035(4) 0.66665(18) 0.35497(9) 0.0183(4) Uani 1 1 d . . . . .
H38 H 0.398184 0.705073 0.325704 0.022 Uiso 1 1 calc R U . . .
C39 C 0.37100(4) 0.58481(18) 0.33643(9) 0.0182(4) Uani 1 1 d . . . . .
H39 H 0.364204 0.543358 0.366512 0.022 Uiso 1 1 calc R U . . .
C40 C 0.35948(4) 0.55536(18) 0.26976(9) 0.0171(4) Uani 1 1 d . . . . .
C41 C 0.41933(4) 0.84761(18) 0.50120(9) 0.0189(4) Uani 1 1 d . . . . .
H41A H 0.408849 0.798732 0.524165 0.023 Uiso 1 1 calc R U . . .
H41B H 0.413486 0.933096 0.502027 0.023 Uiso 1 1 calc R U . . .
C42 C 0.44935(4) 0.83833(19) 0.53359(9) 0.0199(4) Uani 1 1 d . . . . .
C43 C 0.46024(4) 0.7296(2) 0.56074(10) 0.0274(5) Uani 1 1 d . . . . .
H43 H 0.448773 0.660756 0.558539 0.033 Uiso 1 1 calc R U . . .
C44 C 0.48781(5) 0.7215(3) 0.59106(11) 0.0386(6) Uani 1 1 d . . . . .
H44 H 0.495191 0.647191 0.609515 0.046 Uiso 1 1 calc R U . . .
C45 C 0.50451(5) 0.8215(3) 0.59439(11) 0.0414(7) Uani 1 1 d . . . . .
H45 H 0.523376 0.815695 0.615108 0.050 Uiso 1 1 calc R U . . .
C46 C 0.49394(5) 0.9297(2) 0.56781(11) 0.0346(6) Uani 1 1 d . . . . .
H46 H 0.505471 0.998388 0.570304 0.042 Uiso 1 1 calc R U . . .
C47 C 0.46644(4) 0.9380(2) 0.53742(10) 0.0252(5) Uani 1 1 d . . . . .
H47 H 0.459204 1.012628 0.519029 0.030 Uiso 1 1 calc R U . . .
C51 C 0.41892(4) 0.88897(18) 0.39069(10) 0.0205(4) Uani 1 1 d . . . . .
H51A H 0.421618 0.971254 0.408932 0.025 Uiso 1 1 calc R U . . .
H51B H 0.402880 0.892269 0.354292 0.025 Uiso 1 1 calc R U . . .
C52 C 0.44397(4) 0.85578(19) 0.36855(9) 0.0209(4) Uani 1 1 d . . . . .
C53 C 0.46260(4) 0.76842(19) 0.39661(10) 0.0243(5) Uani 1 1 d . . . . .
H53 H 0.459891 0.725433 0.431310 0.029 Uiso 1 1 calc R U . . .
C54 C 0.48524(5) 0.7424(2) 0.37487(11) 0.0310(5) Uani 1 1 d . . . . .
H54 H 0.497912 0.682280 0.394806 0.037 Uiso 1 1 calc R U . . .
C55 C 0.48930(5) 0.8035(3) 0.32462(11) 0.0414(7) Uani 1 1 d . . . . .
H55 H 0.504703 0.785686 0.309477 0.050 Uiso 1 1 calc R U . . .
C56 C 0.47091(5) 0.8907(3) 0.29643(11) 0.0502(8) Uani 1 1 d . . . . .
H56 H 0.473714 0.933139 0.261676 0.060 Uiso 1 1 calc R U . . .
C57 C 0.44832(5) 0.9176(3) 0.31785(10) 0.0360(6) Uani 1 1 d . . . . .
H57 H 0.435806 0.978302 0.297899 0.043 Uiso 1 1 calc R U . . .
C61 C 0.34785(4) 0.35273(18) 0.30253(9) 0.0190(4) Uani 1 1 d . . . . .
H61A H 0.364967 0.361585 0.335818 0.023 Uiso 1 1 calc R U . . .
H61B H 0.348535 0.272941 0.282734 0.023 Uiso 1 1 calc R U . . .
C62 C 0.32416(4) 0.35144(18) 0.33212(9) 0.0175(4) Uani 1 1 d . . . . .
C63 C 0.32067(4) 0.24766(19) 0.36452(10) 0.0246(5) Uani 1 1 d . . . . .
H63 H 0.332666 0.180861 0.366252 0.030 Uiso 1 1 calc R U . . .
C64 C 0.30003(5) 0.2402(2) 0.39420(11) 0.0314(5) Uani 1 1 d . . . . .
H64 H 0.298041 0.168984 0.416504 0.038 Uiso 1 1 calc R U . . .
C65 C 0.28231(5) 0.3361(2) 0.39147(10) 0.0300(5) Uani 1 1 d . . . . .
H65 H 0.268051 0.331125 0.411724 0.036 Uiso 1 1 calc R U . . .
C66 C 0.28539(4) 0.4390(2) 0.35930(10) 0.0271(5) Uani 1 1 d . . . . .
H66 H 0.273149 0.504989 0.357225 0.033 Uiso 1 1 calc R U . . .
C67 C 0.30630(4) 0.44723(19) 0.32970(10) 0.0214(4) Uani 1 1 d . . . . .
H67 H 0.308308 0.518901 0.307771 0.026 Uiso 1 1 calc R U . . .
C71 C 0.33336(4) 0.41688(19) 0.19144(9) 0.0215(5) Uani 1 1 d . . . . .
H71A H 0.337794 0.332571 0.182413 0.026 Uiso 1 1 calc R U . . .
H71B H 0.339837 0.471588 0.163196 0.026 Uiso 1 1 calc R U . . .
C72 C 0.30292(4) 0.4300(2) 0.18058(9) 0.0214(5) Uani 1 1 d . . . . .
C73 C 0.28631(4) 0.3313(2) 0.18253(10) 0.0264(5) Uani 1 1 d . . . . .
H73 H 0.293897 0.251985 0.187253 0.032 Uiso 1 1 calc R U . . .
C74 C 0.25881(5) 0.3470(2) 0.17767(11) 0.0320(5) Uani 1 1 d . . . . .
H74 H 0.247632 0.278541 0.179120 0.038 Uiso 1 1 calc R U . . .
C75 C 0.24750(5) 0.4613(2) 0.17075(11) 0.0334(6) Uani 1 1 d . . . . .
H75 H 0.228619 0.471793 0.167881 0.040 Uiso 1 1 calc R U . . .
C76 C 0.26377(5) 0.5607(2) 0.16799(11) 0.0323(5) Uani 1 1 d . . . . .
H76 H 0.256040 0.639691 0.162844 0.039 Uiso 1 1 calc R U . . .
C77 C 0.29129(4) 0.5449(2) 0.17275(10) 0.0268(5) Uani 1 1 d . . . . .
H77 H 0.302365 0.613423 0.170631 0.032 Uiso 1 1 calc R U . . .
C98 C 0.24438(5) 0.5533(2) 0.50733(11) 0.0350(6) Uani 1 1 d . . . . .
H98A H 0.264488 0.549715 0.523551 0.042 Uiso 1 1 calc R U . . .
H98B H 0.236810 0.592159 0.539120 0.042 Uiso 1 1 calc R U . . .
Cl1 Cl 0.23594(2) 0.64106(6) 0.43903(3) 0.04947(19) Uani 1 1 d . . . . .
Cl2 Cl 0.23129(2) 0.40527(7) 0.49310(3) 0.0559(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.346(3) . ?
N1 C10 1.464(3) . ?
N1 H01 0.864(16) . ?
N2 C8 1.346(3) . ?
N2 C9 1.467(3) . ?
N2 H02 0.861(16) . ?
N3 C27 1.341(3) . ?
N3 C28 1.465(2) . ?
N3 H03 0.864(16) . ?
N4 C20 1.344(3) . ?
N4 C19 1.469(3) . ?
N4 H04 0.861(16) . ?
N5 C37 1.345(2) . ?
N5 C51 1.469(2) . ?
N5 C41 1.473(2) . ?
N6 C40 1.342(2) . ?
N6 C61 1.463(2) . ?
N6 C71 1.477(3) . ?
O1 C1 1.228(2) . ?
O2 C8 1.230(2) . ?
O3 C27 1.223(2) . ?
O4 C20 1.231(2) . ?
O5 C37 1.247(2) . ?
O6 C40 1.245(2) . ?
C1 C2 1.497(3) . ?
C2 C7 1.391(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(3) . ?
C6 C8 1.497(3) . ?
C7 H7 0.9500 . ?
C9 C17 1.523(3) . ?
C9 C32 1.524(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.518(3) . ?
C10 C18 1.521(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.387(3) . ?
C11 C16 1.390(3) . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(3) . ?
C14 C19 1.521(3) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C35 1.522(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.499(3) . ?
C21 C26 1.384(3) . ?
C21 C22 1.390(3) . ?
C22 C23 1.380(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(3) . ?
C25 C27 1.495(3) . ?
C26 H26 0.9500 . ?
C28 C36 1.517(3) . ?
C28 C29 1.523(3) . ?
C28 H28 1.0000 . ?
C29 C34 1.387(3) . ?
C29 C30 1.395(3) . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(3) . ?
C33 C34 1.379(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.488(3) . ?
C38 C39 1.318(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.489(3) . ?
C39 H39 0.9500 . ?
C41 C42 1.509(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C47 1.389(3) . ?
C42 C43 1.392(3) . ?
C43 C44 1.389(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C51 C52 1.524(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.380(3) . ?
C52 C57 1.390(3) . ?
C53 C54 1.389(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.372(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.373(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.385(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C61 C62 1.516(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C67 1.384(3) . ?
C62 C63 1.391(3) . ?
C63 C64 1.381(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.374(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.393(3) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C71 C72 1.506(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.385(3) . ?
C72 C77 1.390(3) . ?
C73 C74 1.382(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.377(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.383(3) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C98 Cl2 1.760(2) . ?
C98 Cl1 1.765(2) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C10 121.77(17) . . ?
C1 N1 H01 120.5(15) . . ?
C10 N1 H01 117.7(15) . . ?
C8 N2 C9 123.43(18) . . ?
C8 N2 H02 117.8(15) . . ?
C9 N2 H02 117.8(15) . . ?
C27 N3 C28 122.41(17) . . ?
C27 N3 H03 122.1(16) . . ?
C28 N3 H03 115.4(16) . . ?
C20 N4 C19 121.80(17) . . ?
C20 N4 H04 121.5(16) . . ?
C19 N4 H04 116.5(16) . . ?
C37 N5 C51 123.65(17) . . ?
C37 N5 C41 119.16(16) . . ?
C51 N5 C41 117.04(16) . . ?
C40 N6 C61 123.51(17) . . ?
C40 N6 C71 119.71(16) . . ?
C61 N6 C71 116.74(16) . . ?
O1 C1 N1 121.88(19) . . ?
O1 C1 C2 120.37(18) . . ?
N1 C1 C2 117.75(17) . . ?
C7 C2 C3 119.03(19) . . ?
C7 C2 C1 123.00(17) . . ?
C3 C2 C1 117.97(18) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.35(19) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 118.96(19) . . ?
C7 C6 C8 122.66(18) . . ?
C5 C6 C8 118.37(18) . . ?
C6 C7 C2 120.98(18) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O2 C8 N2 122.4(2) . . ?
O2 C8 C6 121.3(2) . . ?
N2 C8 C6 116.38(18) . . ?
N2 C9 C17 108.36(17) . . ?
N2 C9 C32 109.97(17) . . ?
C17 C9 C32 115.20(19) . . ?
N2 C9 H9 107.7 . . ?
C17 C9 H9 107.7 . . ?
C32 C9 H9 107.7 . . ?
N1 C10 C11 108.51(16) . . ?
N1 C10 C18 111.22(17) . . ?
C11 C10 C18 115.09(17) . . ?
N1 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C18 C10 H10 107.2 . . ?
C12 C11 C16 117.94(19) . . ?
C12 C11 C10 118.15(18) . . ?
C16 C11 C10 123.91(19) . . ?
C13 C12 C11 121.66(19) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 117.95(19) . . ?
C13 C14 C19 123.26(19) . . ?
C15 C14 C19 118.74(18) . . ?
C16 C15 C14 121.43(19) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 120.38(19) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C14 109.82(16) . . ?
N4 C19 C35 110.35(18) . . ?
C14 C19 C35 115.29(18) . . ?
N4 C19 H19 107.0 . . ?
C14 C19 H19 107.0 . . ?
C35 C19 H19 107.0 . . ?
O4 C20 N4 122.27(19) . . ?
O4 C20 C21 120.41(18) . . ?
N4 C20 C21 117.31(17) . . ?
C26 C21 C22 118.74(19) . . ?
C26 C21 C20 124.13(18) . . ?
C22 C21 C20 117.13(18) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.31(19) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.05(19) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 119.13(19) . . ?
C24 C25 C27 117.43(18) . . ?
C26 C25 C27 123.40(18) . . ?
C21 C26 C25 121.11(18) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
O3 C27 N3 122.33(19) . . ?
O3 C27 C25 120.99(19) . . ?
N3 C27 C25 116.65(17) . . ?
N3 C28 C36 110.57(17) . . ?
N3 C28 C29 108.75(16) . . ?
C36 C28 C29 116.13(17) . . ?
N3 C28 H28 107.0 . . ?
C36 C28 H28 107.0 . . ?
C29 C28 H28 107.0 . . ?
C34 C29 C30 117.63(19) . . ?
C34 C29 C28 118.46(18) . . ?
C30 C29 C28 123.89(18) . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 121.66(19) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 117.65(19) . . ?
C31 C32 C9 119.78(19) . . ?
C33 C32 C9 122.6(2) . . ?
C34 C33 C32 120.9(2) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C29 121.6(2) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
C19 C35 H35A 109.5 . . ?
C19 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C19 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 H36A 109.5 . . ?
C28 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C28 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C37 N5 122.14(18) . . ?
O5 C37 C38 120.05(18) . . ?
N5 C37 C38 117.77(17) . . ?
C39 C38 C37 120.03(18) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 121.99(18) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
O6 C40 N6 122.76(18) . . ?
O6 C40 C39 120.08(18) . . ?
N6 C40 C39 117.15(17) . . ?
N5 C41 C42 113.08(15) . . ?
N5 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
N5 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C47 C42 C43 119.0(2) . . ?
C47 C42 C41 120.73(19) . . ?
C43 C42 C41 120.23(19) . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.0(2) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.8(2) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C42 120.6(2) . . ?
C46 C47 H47 119.7 . . ?
C42 C47 H47 119.7 . . ?
N5 C51 C52 115.13(17) . . ?
N5 C51 H51A 108.5 . . ?
C52 C51 H51A 108.5 . . ?
N5 C51 H51B 108.5 . . ?
C52 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C53 C52 C57 118.6(2) . . ?
C53 C52 C51 123.33(18) . . ?
C57 C52 C51 118.1(2) . . ?
C52 C53 C54 121.0(2) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C55 C54 C53 120.0(2) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 119.4(2) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C55 C56 C57 121.0(2) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C56 C57 C52 120.0(2) . . ?
C56 C57 H57 120.0 . . ?
C52 C57 H57 120.0 . . ?
N6 C61 C62 116.51(16) . . ?
N6 C61 H61A 108.2 . . ?
C62 C61 H61A 108.2 . . ?
N6 C61 H61B 108.2 . . ?
C62 C61 H61B 108.2 . . ?
H61A C61 H61B 107.3 . . ?
C67 C62 C63 118.52(18) . . ?
C67 C62 C61 124.15(18) . . ?
C63 C62 C61 117.31(18) . . ?
C64 C63 C62 121.0(2) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C65 C64 C63 120.0(2) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 119.6(2) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C67 120.5(2) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C62 C67 C66 120.3(2) . . ?
C62 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
N6 C71 C72 110.22(16) . . ?
N6 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
N6 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C73 C72 C77 118.68(19) . . ?
C73 C72 C71 121.7(2) . . ?
C77 C72 C71 119.45(19) . . ?
C74 C73 C72 120.6(2) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C75 C74 C73 120.4(2) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 C76 119.7(2) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C77 C76 C75 119.9(2) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C72 120.7(2) . . ?
C76 C77 H77 119.6 . . ?
C72 C77 H77 119.6 . . ?
Cl2 C98 Cl1 110.95(14) . . ?
Cl2 C98 H98A 109.4 . . ?
Cl1 C98 H98A 109.4 . . ?
Cl2 C98 H98B 109.4 . . ?
Cl1 C98 H98B 109.4 . . ?
H98A C98 H98B 108.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H01 O5 0.864(16) 2.242(17) 3.095(2) 169(2) .
N2 H02 O5 0.861(16) 2.466(17) 3.296(2) 162(2) .
N3 H03 O6 0.864(16) 2.309(17) 3.167(2) 172(2) .
N4 H04 O6 0.861(16) 2.317(17) 3.171(2) 171(2) .
C41 H41B O2 0.99 2.44 3.377(3) 158.6 1_565
C51 H51A O2 0.99 2.59 3.461(3) 146.7 1_565
C61 H61B O4 0.99 2.55 3.497(2) 161.1 1_545
C98 H98A O1 0.99 2.13 3.105(3) 167.4 .

_refine_diff_density_max         0.609
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.056


