# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_z07082016_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1504226'
_audit_update_record             
;
2016-09-13 deposited with the CCDC.
2017-02-15 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            'C62 H62 N2 O4 S4'
_chemical_formula_weight         1027.37

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'
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'
H H 0.0000 0.0000 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   6.251(3)
_cell_length_b                   20.123(8)
_cell_length_c                   21.102(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.575(13)
_cell_angle_gamma                90
_cell_volume                     2649(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    271
_cell_measurement_theta_min      2
_cell_measurement_theta_max      21

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.230
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_T_max  0.7451
_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                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9982
_diffrn_reflns_av_unetI/netI     0.2147
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.400
_diffrn_reflns_theta_max         24.586
_diffrn_reflns_theta_full        24.586
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             4356
_reflns_number_gt                1699
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1240P)²] 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         4356
_refine_ls_number_parameters     337
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2448
_refine_ls_R_factor_gt           0.0935
_refine_ls_wR_factor_ref         0.2810
_refine_ls_wR_factor_gt          0.2069
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.002
_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
C1 C -0.1983(13) 0.3342(4) 0.2555(3) 0.048(2) Uani 1 1 d D . . A 4
C2 C -0.3080(14) 0.3905(4) 0.2564(3) 0.047(2) Uani 1 1 d D . . A 4
C4 C 0.0198(12) 0.4215(3) 0.3074(3) 0.0359(18) Uani 1 1 d . . . A 4
C5 C 0.1844(12) 0.4579(3) 0.3474(3) 0.0326(18) Uani 1 1 d . . . A 4
C6 C 0.3099(11) 0.5105(3) 0.3271(3) 0.0331(18) Uani 1 1 d . . . A 4
C7 C 0.3020(13) 0.5295(4) 0.2585(4) 0.047(2) Uani 1 1 d . . . A 4
C8 C 0.5301(12) 0.6258(4) 0.2853(3) 0.0372(18) Uani 1 1 d . . . A 4
C9 C 0.5755(11) 0.5999(3) 0.3511(3) 0.0309(17) Uani 1 1 d . . . A 4
C10 C 0.7216(11) 0.6306(3) 0.3939(3) 0.0309(17) Uani 1 1 d . . . A 4
C11 C 0.7435(11) 0.6065(3) 0.4562(3) 0.0350(18) Uani 1 1 d . . . A 4
H11 H 0.8465 0.6273 0.4848 0.042 Uiso 1 1 calc R U . A 4
C12 C 0.6262(11) 0.5550(3) 0.4788(3) 0.0323(17) Uani 1 1 d . . . A 4
C13 C 0.4770(11) 0.5221(3) 0.4355(3) 0.0314(17) Uani 1 1 d . . . A 4
C14 C 0.3526(11) 0.4688(3) 0.4550(3) 0.0315(17) Uani 1 1 d . . . A 4
C15 C 0.2092(12) 0.4379(3) 0.4116(3) 0.0351(18) Uani 1 1 d . . . A 4
H15 H 0.1249 0.4021 0.4255 0.042 Uiso 1 1 calc R U . A 4
C16 C 0.4533(11) 0.5443(3) 0.3707(3) 0.0313(17) Uani 1 1 d . . . A 4
C17 C 0.8644(12) 0.6863(3) 0.3797(3) 0.0396(19) Uani 1 1 d . . . A 4
C18 C 1.1611(15) 0.7541(5) 0.3502(5) 0.072(3) Uani 1 1 d D . . A 4
C19 C 1.0445(18) 0.7894(5) 0.3859(5) 0.075(3) Uani 1 1 d D . . A 4
C21 C 0.3806(15) 0.6118(4) 0.1746(3) 0.065(3) Uani 1 1 d . . . A 4
C22 C 0.2122(15) 0.6637(4) 0.1693(4) 0.067(3) Uani 1 1 d . . . A 4
H22A H 0.0793 0.6444 0.1846 0.080 Uiso 1 1 calc R U . A 4
H22B H 0.2566 0.7002 0.1987 0.080 Uiso 1 1 calc R U . A 4
C23 C 0.1589(14) 0.6932(4) 0.1064(3) 0.063(3) Uani 1 1 d . . . A 4
H23A H 0.1169 0.6570 0.0764 0.076 Uiso 1 1 calc R U . A 4
H23B H 0.2896 0.7142 0.0914 0.076 Uiso 1 1 calc R U . A 4
C24 C -0.0176(15) 0.7441(4) 0.1041(4) 0.070(3) Uani 1 1 d . . . A 4
H24A H -0.1477 0.7227 0.1191 0.084 Uiso 1 1 calc R U . A 4
H24B H 0.0244 0.7797 0.1348 0.084 Uiso 1 1 calc R U . A 4
C25 C -0.0767(15) 0.7760(5) 0.0421(4) 0.076(3) Uani 1 1 d . . . A 4
H25A H -0.1208 0.7407 0.0113 0.092 Uiso 1 1 calc R U . A 4
H25B H 0.0532 0.7973 0.0268 0.092 Uiso 1 1 calc R U . A 4
C26 C -0.2505(14) 0.8268(4) 0.0413(4) 0.071(3) Uani 1 1 d . . . A 4
H26A H -0.3834 0.8059 0.0535 0.107 Uiso 1 1 calc R U . A 4
H26B H -0.2726 0.8454 -0.0016 0.107 Uiso 1 1 calc R U . A 4
H26C H -0.2096 0.8624 0.0713 0.107 Uiso 1 1 calc R U . A 4
C28 C 0.663(2) 0.5352(7) 0.1361(5) 0.128(6) Uani 1 1 d . . . A 4
C29 C 0.708(3) 0.4980(8) 0.0866(6) 0.165(7) Uani 1 1 d . . . A 4
H29A H 0.7501 0.5294 0.0535 0.198 Uiso 1 1 calc R U . A 4
H29B H 0.5701 0.4781 0.0706 0.198 Uiso 1 1 calc R U . A 4
C30 C 0.870(3) 0.4421(8) 0.0874(6) 0.150(6) Uani 1 1 d . . . A 4
H30A H 0.9890 0.4585 0.1166 0.180 Uiso 1 1 calc R U . A 4
H30B H 0.8016 0.4062 0.1110 0.180 Uiso 1 1 calc R U . A 4
C31 C 0.969(4) 0.4101(8) 0.0433(8) 0.204(8) Uani 1 1 d . . . A 4
H31A H 0.9189 0.3640 0.0411 0.306 Uiso 1 1 calc R U . A 4
H31B H 1.1242 0.4107 0.0539 0.306 Uiso 1 1 calc R U . A 4
H31C H 0.9385 0.4317 0.0022 0.306 Uiso 1 1 calc R U . A 4
C3A C -0.1918(9) 0.4482(3) 0.2878(2) 0.0534(7) Uani 0.821(4) 1 d . . P A 4
C20A C 0.8565(8) 0.7559(2) 0.4107(2) 0.0670(9) Uani 0.701(5) 1 d . . P A 4
C3B C 0.0445(4) 0.33954(11) 0.29022(11) 0.0534(7) Uani 0.179(4) 1 d . . P A 4
C20B C 1.0673(5) 0.67954(14) 0.33533(14) 0.0670(9) Uani 0.299(5) 1 d . . P A 4
C27A C 0.463(3) 0.5724(11) 0.1257(8) 0.066(5) Uani 0.524(15) 1 d . . P A 4
N1 N 0.4121(10) 0.5868(3) 0.2422(3) 0.0405(16) Uani 1 1 d . . . A 4
O1 O 0.2089(10) 0.4967(3) 0.2179(2) 0.072(2) Uani 1 1 d . . . A 4
O2 O 0.5971(10) 0.6805(3) 0.2704(2) 0.0641(17) Uani 1 1 d . . . A 4
S1A S 0.0445(4) 0.33954(11) 0.29022(11) 0.0534(7) Uani 0.821(4) 1 d . . P A 4
S2A S 1.0673(5) 0.67954(14) 0.33533(14) 0.0670(9) Uani 0.701(5) 1 d . . P A 4
S1B S -0.1918(9) 0.4482(3) 0.2878(2) 0.0534(7) Uani 0.179(4) 1 d . . P A 4
S2B S 0.8565(8) 0.7559(2) 0.4107(2) 0.0670(9) Uani 0.299(5) 1 d . . P A 4
C27B C 0.581(4) 0.6117(12) 0.1427(9) 0.066(5) Uani 0.476(15) 1 d . . P A 4
H2 H -0.443(9) 0.401(2) 0.236(3) 0.07(3) Uiso 1 1 d D . . B 4
H18 H 1.275(9) 0.764(3) 0.324(3) 0.08(3) Uiso 1 1 d D . . C 4
H19 H 1.069(12) 0.830(4) 0.408(5) 0.19(6) Uiso 1 1 d D . . D 4
H1 H -0.239(9) 0.292(2) 0.239(4) 0.10(3) Uiso 1 1 d D . . E 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.325(10) . ?
C1 C3B 1.647(8) . ?
C1 H1 0.94(4) . ?
C2 C3A 1.501(9) . ?
C2 H2 0.94(4) . ?
C4 C3A 1.462(8) . ?
C4 C5 1.483(9) . ?
C4 C3B 1.698(7) . ?
C5 C6 1.400(9) . ?
C5 C15 1.413(9) . ?
C6 C16 1.418(9) . ?
C6 C7 1.494(9) . ?
C7 O1 1.203(8) . ?
C7 N1 1.398(9) . ?
C8 O2 1.226(8) . ?
C8 N1 1.379(9) . ?
C8 C9 1.494(9) . ?
C9 C10 1.388(9) . ?
C9 C16 1.431(9) . ?
C10 C11 1.402(9) . ?
C10 C17 1.475(9) . ?
C11 C12 1.372(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.428(9) . ?
C12 C14 1.474(9) 3_666 ?
C13 C14 1.402(9) . ?
C13 C16 1.437(9) . ?
C14 C15 1.388(9) . ?
C14 C12 1.474(9) 3_666 ?
C15 H15 0.9500 . ?
C17 C20A 1.548(8) . ?
C17 C20B 1.629(7) . ?
C18 C19 1.294(13) . ?
C18 C20B 1.634(11) . ?
C18 H18 0.94(4) . ?
C19 C20A 1.478(11) . ?
C19 H19 0.95(4) . ?
C21 C27A 1.42(2) . ?
C21 C27B 1.46(2) . ?
C21 C22 1.482(10) . ?
C21 N1 1.513(9) . ?
C22 C23 1.473(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.505(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.483(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.490(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 C29 1.329(16) . ?
C28 C27A 1.46(2) . ?
C28 C27B 1.63(2) . ?
C29 C30 1.514(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.317(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C2 C1 C3B 113.7(6) . . ?
C2 C1 H1 130(3) . . ?
C3B C1 H1 116(3) . . ?
C1 C2 C3A 115.5(7) . . ?
C1 C2 H2 130(3) . . ?
C3A C2 H2 114(3) . . ?
C3A C4 C5 124.3(6) . . ?
C3A C4 C3B 112.9(5) . . ?
C5 C4 C3B 122.1(5) . . ?
C6 C5 C15 118.6(6) . . ?
C6 C5 C4 125.5(6) . . ?
C15 C5 C4 115.9(6) . . ?
C5 C6 C16 120.5(6) . . ?
C5 C6 C7 120.2(7) . . ?
C16 C6 C7 119.2(7) . . ?
O1 C7 N1 120.0(7) . . ?
O1 C7 C6 122.4(8) . . ?
N1 C7 C6 117.5(7) . . ?
O2 C8 N1 121.3(6) . . ?
O2 C8 C9 120.2(7) . . ?
N1 C8 C9 118.5(7) . . ?
C10 C9 C16 120.1(6) . . ?
C10 C9 C8 121.9(7) . . ?
C16 C9 C8 117.9(6) . . ?
C9 C10 C11 118.6(6) . . ?
C9 C10 C17 126.1(6) . . ?
C11 C10 C17 115.3(6) . . ?
C12 C11 C10 124.4(7) . . ?
C12 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
C11 C12 C13 118.0(6) . . ?
C11 C12 C14 123.8(6) . 3_666 ?
C13 C12 C14 118.2(6) . 3_666 ?
C14 C13 C12 121.3(6) . . ?
C14 C13 C16 119.4(6) . . ?
C12 C13 C16 119.3(6) . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 C12 119.7(7) . 3_666 ?
C13 C14 C12 120.5(6) . 3_666 ?
C14 C15 C5 122.2(7) . . ?
C14 C15 H15 118.9 . . ?
C5 C15 H15 118.9 . . ?
C6 C16 C9 121.0(6) . . ?
C6 C16 C13 119.5(6) . . ?
C9 C16 C13 119.5(6) . . ?
C10 C17 C20A 124.5(5) . . ?
C10 C17 C20B 123.7(5) . . ?
C20A C17 C20B 111.4(5) . . ?
C19 C18 C20B 114.0(7) . . ?
C19 C18 H18 134(3) . . ?
C20B C18 H18 111(4) . . ?
C18 C19 C20A 116.5(9) . . ?
C18 C19 H19 133(3) . . ?
C20A C19 H19 109(4) . . ?
C27A C21 C27B 45.9(10) . . ?
C27A C21 C22 128.6(9) . . ?
C27B C21 C22 126.3(10) . . ?
C27A C21 N1 117.9(9) . . ?
C27B C21 N1 111.7(9) . . ?
C22 C21 N1 110.8(6) . . ?
C23 C22 C21 118.2(7) . . ?
C23 C22 H22A 107.8 . . ?
C21 C22 H22A 107.8 . . ?
C23 C22 H22B 107.8 . . ?
C21 C22 H22B 107.8 . . ?
H22A C22 H22B 107.1 . . ?
C22 C23 C24 115.4(7) . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
C24 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C23 117.7(7) . . ?
C25 C24 H24A 107.9 . . ?
C23 C24 H24A 107.9 . . ?
C25 C24 H24B 107.9 . . ?
C23 C24 H24B 107.9 . . ?
H24A C24 H24B 107.2 . . ?
C24 C25 C26 116.6(8) . . ?
C24 C25 H25A 108.1 . . ?
C26 C25 H25A 108.1 . . ?
C24 C25 H25B 108.1 . . ?
C26 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C28 C27A 113.0(15) . . ?
C29 C28 C27B 133.0(12) . . ?
C27A C28 C27B 42.3(9) . . ?
C28 C29 C30 125.8(13) . . ?
C28 C29 H29A 105.9 . . ?
C30 C29 H29A 105.9 . . ?
C28 C29 H29B 105.9 . . ?
C30 C29 H29B 105.9 . . ?
H29A C29 H29B 106.2 . . ?
C31 C30 C29 134.4(16) . . ?
C31 C30 H30A 103.6 . . ?
C29 C30 H30A 103.6 . . ?
C31 C30 H30B 103.6 . . ?
C29 C30 H30B 103.6 . . ?
H30A C30 H30B 105.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C3A C2 104.2(5) . . ?
C19 C20A C17 102.4(6) . . ?
C1 C3B C4 93.7(4) . . ?
C17 C20B C18 95.5(5) . . ?
C21 C27A C28 121.4(14) . . ?
C8 N1 C7 123.9(6) . . ?
C8 N1 C21 117.7(7) . . ?
C7 N1 C21 118.0(7) . . ?
C21 C27B C28 108.8(16) . . ?

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_07282016_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1504227'
_audit_update_record             
;
2016-09-13 deposited with the CCDC.
2017-02-15 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            'C83 H96 Cl2 N2 O4'
_chemical_formula_weight         1256.51

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.158(6)
_cell_length_b                   14.546(7)
_cell_length_c                   20.965(10)
_cell_angle_alpha                91.262(13)
_cell_angle_beta                 104.023(12)
_cell_angle_gamma                104.588(10)
_cell_volume                     3468(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    448
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      18.7

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.146
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5457
_exptl_absorpt_correction_T_max  0.7451
_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                   ?
_diffrn_measurement_device_type  'BruKer Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17076
_diffrn_reflns_av_unetI/netI     0.3269
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.005
_diffrn_reflns_theta_max         24.674
_diffrn_reflns_theta_full        24.674
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.945
_reflns_number_total             11121
_reflns_number_gt                3285
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²+0.5831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11121
_refine_ls_number_parameters     837
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.3513
_refine_ls_R_factor_gt           0.1430
_refine_ls_wR_factor_ref         0.4471
_refine_ls_wR_factor_gt          0.3379
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.027
_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
C1 C 0.2947(9) 0.3765(8) 0.1780(5) 0.045(3) Uani 1 1 d . . . . .
C2 C 0.1918(8) 0.3903(8) 0.1275(5) 0.040(3) Uani 1 1 d . . . . .
C3 C 0.0874(8) 0.3136(7) 0.1071(5) 0.035(3) Uani 1 1 d . . . . .
C4 C -0.0042(8) 0.3265(7) 0.0593(5) 0.035(3) Uani 1 1 d . . . . .
H4 H -0.0726 0.2746 0.0453 0.042 Uiso 1 1 calc R U . . .
C5 C -0.0035(8) 0.4108(7) 0.0296(5) 0.032(3) Uani 1 1 d . . . . .
C6 C 0.0981(8) 0.4871(7) 0.0497(5) 0.025(2) Uani 1 1 d . . . . .
C7 C 0.1031(8) 0.5759(7) 0.0207(5) 0.032(3) Uani 1 1 d . . . . .
C8 C 0.2067(8) 0.6474(7) 0.0422(5) 0.040(3) Uani 1 1 d . . . . .
H8 H 0.2141 0.7047 0.0209 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3015(8) 0.6400(7) 0.0939(5) 0.035(3) Uani 1 1 d . . . . .
C10 C 0.2972(8) 0.5556(7) 0.1219(5) 0.033(3) Uani 1 1 d . . . . .
C11 C 0.3952(9) 0.5453(8) 0.1778(5) 0.043(3) Uani 1 1 d . . . . .
C12 C 0.1959(8) 0.4777(7) 0.0995(5) 0.030(3) Uani 1 1 d . . . . .
C13 C 0.0721(8) 0.2175(9) 0.1347(6) 0.042(3) Uani 1 1 d . . . . .
C14 C 0.0808(9) 0.1409(9) 0.0972(6) 0.053(3) Uani 1 1 d . . . . .
C15 C 0.0534(10) 0.0497(9) 0.1187(7) 0.061(4) Uani 1 1 d . . . . .
H15 H 0.0591 -0.0026 0.0930 0.073 Uiso 1 1 calc R U . . .
C16 C 0.0189(10) 0.0334(10) 0.1751(8) 0.066(4) Uani 1 1 d . . . . .
C17 C 0.0117(10) 0.1095(10) 0.2110(7) 0.067(4) Uani 1 1 d . . . . .
H17 H -0.0113 0.0983 0.2510 0.080 Uiso 1 1 calc R U . . .
C18 C 0.0358(10) 0.2031(9) 0.1931(7) 0.054(3) Uani 1 1 d . . . . .
C19 C 0.1242(12) 0.1552(9) 0.0352(6) 0.072(4) Uani 1 1 d . . . . .
H19A H 0.0722 0.1839 0.0035 0.108 Uiso 1 1 calc R U . . .
H19B H 0.1243 0.0934 0.0157 0.108 Uiso 1 1 calc R U . . .
H19C H 0.2042 0.1974 0.0464 0.108 Uiso 1 1 calc R U . . .
C20 C -0.0095(11) -0.0664(9) 0.1954(7) 0.100(6) Uani 1 1 d . . . . .
H20A H -0.0334 -0.0662 0.2368 0.151 Uiso 1 1 calc R U . . .
H20B H 0.0601 -0.0909 0.2017 0.151 Uiso 1 1 calc R U . . .
H20C H -0.0738 -0.1073 0.1609 0.151 Uiso 1 1 calc R U . . .
C21 C 0.0307(10) 0.2841(10) 0.2333(6) 0.064(4) Uani 1 1 d . . . . .
H21A H -0.0135 0.2612 0.2658 0.096 Uiso 1 1 calc R U . . .
H21B H -0.0084 0.3252 0.2049 0.096 Uiso 1 1 calc R U . . .
H21C H 0.1107 0.3205 0.2563 0.096 Uiso 1 1 calc R U . . .
C22 C 0.4056(9) 0.7281(8) 0.1110(6) 0.046(3) Uani 1 1 d . . . . .
C23 C 0.4023(10) 0.8019(8) 0.1529(7) 0.061(4) Uani 1 1 d . . . . .
C24 C 0.4972(11) 0.8816(8) 0.1664(7) 0.074(4) Uani 1 1 d . . . . .
H24 H 0.4973 0.9329 0.1953 0.089 Uiso 1 1 calc R U . . .
C25 C 0.5899(10) 0.8897(11) 0.1401(8) 0.081(5) Uani 1 1 d . . . . .
C26 C 0.5867(10) 0.8160(10) 0.0972(7) 0.074(4) Uani 1 1 d . . . . .
H26 H 0.6491 0.8223 0.0764 0.089 Uiso 1 1 calc R U . . .
C27 C 0.4962(10) 0.7326(8) 0.0829(6) 0.051(3) Uani 1 1 d . . . . .
C28 C 0.3011(12) 0.7936(11) 0.1829(7) 0.094(5) Uani 1 1 d . . . . .
H28A H 0.2968 0.7408 0.2112 0.141 Uiso 1 1 calc R U . . .
H28B H 0.2280 0.7814 0.1478 0.141 Uiso 1 1 calc R U . . .
H28C H 0.3120 0.8531 0.2093 0.141 Uiso 1 1 calc R U . . .
C29 C 0.6922(11) 0.9806(10) 0.1599(9) 0.122(7) Uani 1 1 d . . . . .
H29A H 0.7446 0.9746 0.2023 0.182 Uiso 1 1 calc R U . . .
H29B H 0.6611 1.0358 0.1640 0.182 Uiso 1 1 calc R U . . .
H29C H 0.7362 0.9895 0.1260 0.182 Uiso 1 1 calc R U . . .
C30 C 0.5021(11) 0.6521(10) 0.0408(6) 0.080(5) Uani 1 1 d . . . . .
H30A H 0.5412 0.6102 0.0685 0.120 Uiso 1 1 calc R U . . .
H30B H 0.5468 0.6767 0.0089 0.120 Uiso 1 1 calc R U . . .
H30C H 0.4223 0.6161 0.0172 0.120 Uiso 1 1 calc R U . . .
C31 C 0.6914(15) 0.2562(10) 0.1176(9) 0.126(7) Uani 1 1 d . . . . .
H31A H 0.7261 0.2276 0.1567 0.190 Uiso 1 1 calc R U . . .
H31B H 0.7068 0.2292 0.0785 0.190 Uiso 1 1 calc R U . . .
H31C H 0.6063 0.2429 0.1120 0.190 Uiso 1 1 calc R U . . .
C32 C 0.7454(13) 0.3635(11) 0.1263(8) 0.093(5) Uani 1 1 d . . . . .
H32A H 0.8300 0.3773 0.1278 0.111 Uiso 1 1 calc R U . . .
H32B H 0.7067 0.3931 0.0882 0.111 Uiso 1 1 calc R U . . .
C33 C 0.7319(12) 0.4027(10) 0.1848(8) 0.080(4) Uani 1 1 d . . . . .
H33A H 0.7818 0.4691 0.1942 0.097 Uiso 1 1 calc R U . . .
H33B H 0.7610 0.3662 0.2216 0.097 Uiso 1 1 calc R U . . .
C34 C 0.6024(9) 0.4029(9) 0.1835(7) 0.069(4) Uani 1 1 d . . . . .
H34A H 0.5688 0.4324 0.1439 0.083 Uiso 1 1 calc R U . . .
H34B H 0.5538 0.3364 0.1808 0.083 Uiso 1 1 calc R U . . .
C35 C 0.5987(10) 0.4563(10) 0.2433(6) 0.066(4) Uani 1 1 d . . . . .
H35A H 0.6304 0.5250 0.2392 0.080 Uiso 1 1 calc R U . . .
H35B H 0.6530 0.4389 0.2815 0.080 Uiso 1 1 calc R U . . .
C36 C 0.4839(9) 0.4438(9) 0.2591(6) 0.055(4) Uani 1 1 d . . . . .
H36 H 0.4597 0.3746 0.2662 0.066 Uiso 1 1 calc R U . . .
C37 C 0.4825(10) 0.4939(11) 0.3222(5) 0.072(4) Uani 1 1 d . . . . .
H37A H 0.5430 0.4788 0.3582 0.086 Uiso 1 1 calc R U . . .
H37B H 0.5075 0.5634 0.3184 0.086 Uiso 1 1 calc R U . . .
C38 C 0.3717(12) 0.4735(11) 0.3426(6) 0.083(5) Uani 1 1 d . . . . .
H38A H 0.3432 0.4040 0.3449 0.100 Uiso 1 1 calc R U . . .
H38B H 0.3115 0.4934 0.3091 0.100 Uiso 1 1 calc R U . . .
C39 C 0.3866(13) 0.5244(11) 0.4085(6) 0.080(5) Uani 1 1 d . . . . .
H39A H 0.4143 0.5939 0.4060 0.096 Uiso 1 1 calc R U . . .
H39B H 0.4475 0.5050 0.4419 0.096 Uiso 1 1 calc R U . . .
C40 C 0.2687(13) 0.5020(14) 0.4313(8) 0.109(6) Uani 1 1 d . . . . .
H40A H 0.2768 0.5505 0.4673 0.130 Uiso 1 1 calc R U . . .
H40B H 0.2041 0.5081 0.3939 0.130 Uiso 1 1 calc R U . . .
C41 C 0.2369(15) 0.4095(11) 0.4540(11) 0.135(8) Uani 1 1 d . . . . .
H41A H 0.2081 0.3612 0.4162 0.202 Uiso 1 1 calc R U . . .
H41B H 0.1751 0.4063 0.4770 0.202 Uiso 1 1 calc R U . . .
H41C H 0.3060 0.3973 0.4843 0.202 Uiso 1 1 calc R U . . .
C42 C 0.7233(11) 0.1692(8) 0.5132(6) 0.057(4) Uani 1 1 d . . . . .
C43 C 0.7801(9) 0.2655(7) 0.4914(5) 0.040(3) Uani 1 1 d . . . . .
C44 C 0.7424(8) 0.2900(7) 0.4296(5) 0.042(3) Uani 1 1 d . . . . .
C45 C 0.8059(9) 0.3753(7) 0.4124(5) 0.035(3) Uani 1 1 d . . . . .
H45 H 0.7796 0.3926 0.3691 0.042 Uiso 1 1 calc R U . . .
C46 C 0.9033(8) 0.4359(7) 0.4534(5) 0.037(3) Uani 1 1 d . . . . .
C47 C 0.9370(9) 0.4131(7) 0.5206(5) 0.033(3) Uani 1 1 d . . . . .
C48 C 1.0315(8) 0.4747(7) 0.5668(5) 0.039(3) Uani 1 1 d . . . . .
C49 C 1.0584(8) 0.4531(7) 0.6308(5) 0.035(3) Uani 1 1 d . . . . .
H49 H 1.1204 0.4965 0.6623 0.042 Uiso 1 1 calc R U . . .
C50 C 0.9958(9) 0.3672(7) 0.6517(5) 0.038(3) Uani 1 1 d . . . . .
C51 C 0.9065(8) 0.3052(7) 0.6063(6) 0.040(3) Uani 1 1 d . . . . .
C52 C 0.8409(10) 0.2177(8) 0.6272(6) 0.051(3) Uani 1 1 d . . . . .
C53 C 0.8752(8) 0.3286(7) 0.5402(5) 0.037(3) Uani 1 1 d . . . . .
C54 C 0.6376(9) 0.2348(8) 0.3762(6) 0.047(3) Uani 1 1 d . . . . .
C55 C 0.5246(9) 0.2398(8) 0.3783(6) 0.043(3) Uani 1 1 d . . . . .
C56 C 0.4325(9) 0.1941(7) 0.3249(6) 0.052(3) Uani 1 1 d . . . . .
H56 H 0.3553 0.1959 0.3257 0.062 Uiso 1 1 calc R U . . .
C57 C 0.4455(9) 0.1471(7) 0.2715(6) 0.042(3) Uani 1 1 d . . . . .
C58 C 0.5587(10) 0.1435(8) 0.2710(6) 0.056(3) Uani 1 1 d . . . . .
H58 H 0.5704 0.1097 0.2349 0.067 Uiso 1 1 calc R U . . .
C59 C 0.6559(9) 0.1891(8) 0.3231(6) 0.047(3) Uani 1 1 d . . . . .
C60 C 0.5028(10) 0.2834(9) 0.4350(6) 0.063(4) Uani 1 1 d . . . . .
H60A H 0.5293 0.2512 0.4742 0.094 Uiso 1 1 calc R U . . .
H60B H 0.4185 0.2775 0.4273 0.094 Uiso 1 1 calc R U . . .
H60C H 0.5460 0.3510 0.4421 0.094 Uiso 1 1 calc R U . . .
C61 C 0.3433(10) 0.0960(8) 0.2178(6) 0.071(4) Uani 1 1 d . . . . .
H61A H 0.3698 0.0835 0.1787 0.107 Uiso 1 1 calc R U . . .
H61B H 0.2877 0.1353 0.2069 0.107 Uiso 1 1 calc R U . . .
H61C H 0.3045 0.0355 0.2322 0.107 Uiso 1 1 calc R U . . .
C62 C 0.7752(10) 0.1812(10) 0.3200(6) 0.077(4) Uani 1 1 d . . . . .
H62A H 0.8282 0.2452 0.3234 0.115 Uiso 1 1 calc R U . . .
H62B H 0.7689 0.1468 0.2780 0.115 Uiso 1 1 calc R U . . .
H62C H 0.8063 0.1465 0.3566 0.115 Uiso 1 1 calc R U . . .
C63 C 1.0381(9) 0.3589(7) 0.7238(5) 0.036(3) Uani 1 1 d . . . . .
C64 C 0.9849(9) 0.3879(7) 0.7680(6) 0.041(3) Uani 1 1 d . . . . .
C65 C 1.0328(10) 0.3846(8) 0.8350(6) 0.053(3) Uani 1 1 d . . . . .
H65 H 0.9959 0.4054 0.8656 0.064 Uiso 1 1 calc R U . . .
C66 C 1.1314(9) 0.3527(8) 0.8593(6) 0.046(3) Uani 1 1 d . . . . .
C67 C 1.1834(10) 0.3215(8) 0.8135(6) 0.052(3) Uani 1 1 d . . . . .
H67 H 1.2510 0.2987 0.8287 0.062 Uiso 1 1 calc R U . . .
C68 C 1.1376(10) 0.3233(8) 0.7449(6) 0.046(3) Uani 1 1 d . . . . .
C69 C 0.8782(10) 0.4242(9) 0.7464(6) 0.060(4) Uani 1 1 d . . . . .
H69A H 0.8989 0.4843 0.7264 0.090 Uiso 1 1 calc R U . . .
H69B H 0.8486 0.4349 0.7846 0.090 Uiso 1 1 calc R U . . .
H69C H 0.8174 0.3771 0.7139 0.090 Uiso 1 1 calc R U . . .
C70 C 1.1826(11) 0.3523(9) 0.9307(5) 0.061(4) Uani 1 1 d . . . . .
H70A H 1.2303 0.4166 0.9488 0.092 Uiso 1 1 calc R U . . .
H70B H 1.2321 0.3079 0.9378 0.092 Uiso 1 1 calc R U . . .
H70C H 1.1192 0.3323 0.9528 0.092 Uiso 1 1 calc R U . . .
C71 C 1.1950(10) 0.2835(10) 0.6975(6) 0.066(4) Uani 1 1 d . . . . .
H71A H 1.1354 0.2343 0.6660 0.099 Uiso 1 1 calc R U . . .
H71B H 1.2559 0.2556 0.7225 0.099 Uiso 1 1 calc R U . . .
H71C H 1.2306 0.3351 0.6736 0.099 Uiso 1 1 calc R U . . .
C72 C 0.258(4) 0.0798(18) 0.680(2) 0.45(4) Uani 1 1 d D . . . .
H72A H 0.2104 0.0152 0.6821 0.673 Uiso 1 1 calc R U . . .
H72B H 0.2077 0.1170 0.6553 0.673 Uiso 1 1 calc R U . . .
H72C H 0.2945 0.1106 0.7249 0.673 Uiso 1 1 calc R U . . .
C73 C 0.3447(17) 0.0752(13) 0.6488(13) 0.206(13) Uani 1 1 d D . . . .
H73A H 0.3035 0.0318 0.6084 0.247 Uiso 1 1 calc R U . . .
H73B H 0.3946 0.0405 0.6777 0.247 Uiso 1 1 calc R U . . .
C74 C 0.4231(16) 0.1492(12) 0.6290(13) 0.32(3) Uani 1 1 d D . . . .
H74A H 0.4372 0.2048 0.6608 0.384 Uiso 1 1 calc R U . . .
H74B H 0.3788 0.1647 0.5862 0.384 Uiso 1 1 calc R U . . .
C75 C 0.5336(10) 0.1492(10) 0.6204(8) 0.100(6) Uani 1 1 d D . . . .
H75A H 0.5452 0.1918 0.5851 0.120 Uiso 1 1 calc R U . . .
H75B H 0.5906 0.1828 0.6614 0.120 Uiso 1 1 calc R U . . .
C76 C 0.5734(12) 0.0723(9) 0.6062(10) 0.139(8) Uani 1 1 d D . . . .
H76A H 0.5179 0.0411 0.5641 0.167 Uiso 1 1 calc R U . . .
H76B H 0.5565 0.0284 0.6401 0.167 Uiso 1 1 calc R U . . .
C77 C 0.6817(9) 0.0665(7) 0.5997(7) 0.071(4) Uani 1 1 d D . . . .
H77 H 0.7234 0.0767 0.6477 0.086 Uiso 1 1 calc R U . . .
C78 C 0.7156(13) -0.0138(8) 0.5849(10) 0.156(9) Uani 1 1 d D . . . .
H78A H 0.6731 -0.0647 0.6074 0.187 Uiso 1 1 calc R U . . .
H78B H 0.6791 -0.0307 0.5371 0.187 Uiso 1 1 calc R U . . .
C79 C 0.8262(13) -0.0276(11) 0.5946(12) 0.194(13) Uani 1 1 d D . . . .
H79A H 0.8602 -0.0171 0.6430 0.233 Uiso 1 1 calc R U . . .
H79B H 0.8713 0.0266 0.5757 0.233 Uiso 1 1 calc R U . . .
C80 C 0.8582(18) -0.1072(11) 0.5747(12) 0.213(14) Uani 1 1 d D . . . .
H80A H 0.8717 -0.1428 0.6143 0.255 Uiso 1 1 calc R U . . .
H80B H 0.7867 -0.1474 0.5433 0.255 Uiso 1 1 calc R U . . .
C81 C 0.9497(17) -0.1079(16) 0.5465(15) 0.36(3) Uani 1 1 d D . . . .
H81A H 1.0194 -0.1025 0.5838 0.428 Uiso 1 1 calc R U . . .
H81B H 0.9649 -0.0475 0.5253 0.428 Uiso 1 1 calc R U . . .
C82 C 0.953(2) -0.1794(15) 0.5002(12) 0.224(14) Uani 1 1 d D . . . .
H82A H 1.0025 -0.1505 0.4717 0.336 Uiso 1 1 calc R U . . .
H82B H 0.8727 -0.2088 0.4732 0.336 Uiso 1 1 calc R U . . .
H82C H 0.9846 -0.2282 0.5237 0.336 Uiso 1 1 calc R U . . .
C83 C 0.6570(17) 0.0491(14) 0.9789(10) 0.177(10) Uani 1 1 d . . . . .
H83A H 0.6334 0.0911 0.9446 0.212 Uiso 1 1 calc R U . . .
H83B H 0.6242 0.0619 1.0159 0.212 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7922(5) 0.0853(4) 1.0047(4) 0.179(3) Uani 1 1 d . . . . .
Cl2 Cl 0.5826(5) -0.0673(4) 0.9458(3) 0.169(3) Uani 1 1 d . . . . .
N1 N 0.3866(7) 0.4559(6) 0.2013(4) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.7485(8) 0.1533(6) 0.5797(5) 0.058(3) Uani 1 1 d D . . . .
O1 O 0.2992(6) 0.2997(6) 0.1974(4) 0.071(3) Uani 1 1 d . . . . .
O2 O 0.4782(6) 0.6135(5) 0.2025(4) 0.061(3) Uani 1 1 d . . . . .
O3 O 0.6517(8) 0.1098(6) 0.4732(4) 0.082(3) Uani 1 1 d . . . . .
O4 O 0.8605(7) 0.1976(5) 0.6830(4) 0.064(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.206(12) . ?
C1 N1 1.372(12) . ?
C1 C2 1.491(14) . ?
C2 C12 1.406(13) . ?
C2 C3 1.429(13) . ?
C3 C4 1.361(13) . ?
C3 C13 1.510(15) . ?
C4 C5 1.387(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(12) . ?
C5 C7 1.457(12) 2_565 ?
C6 C12 1.417(12) . ?
C6 C7 1.434(12) . ?
C7 C8 1.384(12) . ?
C7 C5 1.457(12) 2_565 ?
C8 C9 1.406(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.367(13) . ?
C9 C22 1.523(13) . ?
C10 C12 1.419(12) . ?
C10 C11 1.495(13) . ?
C11 O2 1.221(11) . ?
C11 N1 1.389(13) . ?
C13 C14 1.388(15) . ?
C13 C18 1.403(15) . ?
C14 C15 1.398(16) . ?
C14 C19 1.518(16) . ?
C15 C16 1.353(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.357(18) . ?
C16 C20 1.502(16) . ?
C17 C18 1.398(16) . ?
C17 H17 0.9500 . ?
C18 C21 1.456(16) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.357(16) . ?
C22 C23 1.388(15) . ?
C23 C24 1.381(16) . ?
C23 C28 1.491(17) . ?
C24 C25 1.350(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(19) . ?
C25 C29 1.539(16) . ?
C26 C27 1.387(15) . ?
C26 H26 0.9500 . ?
C27 C30 1.477(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.521(18) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.405(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.569(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.476(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.480(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.501(16) . ?
C36 N1 1.523(12) . ?
C36 H36 1.0000 . ?
C37 C38 1.474(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.502(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.580(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.429(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 O3 1.201(12) . ?
C42 N2 1.391(14) . ?
C42 C43 1.529(15) . ?
C43 C44 1.354(13) . ?
C43 C53 1.441(13) . ?
C44 C45 1.391(13) . ?
C44 C54 1.509(14) . ?
C45 C46 1.366(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.439(13) . ?
C46 C48 1.473(13) 2_766 ?
C47 C53 1.397(13) . ?
C47 C48 1.402(13) . ?
C48 C49 1.365(13) . ?
C48 C46 1.473(13) 2_766 ?
C49 C50 1.428(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.367(13) . ?
C50 C63 1.492(14) . ?
C51 C53 1.418(14) . ?
C51 C52 1.459(15) . ?
C52 O4 1.195(12) . ?
C52 N2 1.420(13) . ?
C54 C59 1.375(15) . ?
C54 C55 1.406(15) . ?
C55 C56 1.391(14) . ?
C55 C60 1.445(15) . ?
C56 C57 1.362(15) . ?
C56 H56 0.9500 . ?
C57 C58 1.393(15) . ?
C57 C61 1.477(14) . ?
C58 C59 1.406(14) . ?
C58 H58 0.9500 . ?
C59 C62 1.500(15) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.367(14) . ?
C63 C68 1.413(15) . ?
C64 C65 1.391(14) . ?
C64 C69 1.495(14) . ?
C65 C66 1.382(15) . ?
C65 H65 0.9500 . ?
C66 C67 1.395(15) . ?
C66 C70 1.475(14) . ?
C67 C68 1.413(14) . ?
C67 H67 0.9500 . ?
C68 C71 1.524(15) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.383(9) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.392(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.398(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.378(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.378(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.386(8) . ?
C77 N2 1.451(12) . ?
C77 H77 1.0000 . ?
C78 C79 1.377(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.396(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.383(9) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.419(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 Cl1 1.546(18) . ?
C83 Cl2 1.744(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 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
O1 C1 N1 120.8(10) . . ?
O1 C1 C2 122.6(9) . . ?
N1 C1 C2 116.6(10) . . ?
C12 C2 C3 119.5(8) . . ?
C12 C2 C1 121.0(9) . . ?
C3 C2 C1 119.5(9) . . ?
C4 C3 C2 118.6(9) . . ?
C4 C3 C13 117.2(9) . . ?
C2 C3 C13 124.1(8) . . ?
C3 C4 C5 123.8(9) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C6 118.0(8) . . ?
C4 C5 C7 123.2(9) . 2_565 ?
C6 C5 C7 118.8(9) . 2_565 ?
C5 C6 C12 120.5(9) . . ?
C5 C6 C7 120.2(8) . . ?
C12 C6 C7 119.3(8) . . ?
C8 C7 C6 116.9(8) . . ?
C8 C7 C5 122.0(9) . 2_565 ?
C6 C7 C5 121.1(8) . 2_565 ?
C7 C8 C9 123.8(9) . . ?
C7 C8 H8 118.1 . . ?
C9 C8 H8 118.1 . . ?
C10 C9 C8 119.4(9) . . ?
C10 C9 C22 125.4(8) . . ?
C8 C9 C22 115.1(9) . . ?
C9 C10 C12 119.5(8) . . ?
C9 C10 C11 121.0(9) . . ?
C12 C10 C11 119.4(9) . . ?
O2 C11 N1 121.5(9) . . ?
O2 C11 C10 121.1(10) . . ?
N1 C11 C10 117.4(9) . . ?
C2 C12 C6 119.4(8) . . ?
C2 C12 C10 119.7(8) . . ?
C6 C12 C10 120.9(9) . . ?
C14 C13 C18 120.3(12) . . ?
C14 C13 C3 118.7(11) . . ?
C18 C13 C3 120.5(11) . . ?
C13 C14 C15 119.1(13) . . ?
C13 C14 C19 121.3(11) . . ?
C15 C14 C19 119.5(13) . . ?
C16 C15 C14 122.1(14) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 117.7(13) . . ?
C15 C16 C20 119.5(16) . . ?
C17 C16 C20 122.8(16) . . ?
C16 C17 C18 124.4(14) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 H17 117.8 . . ?
C17 C18 C13 116.4(13) . . ?
C17 C18 C21 123.5(13) . . ?
C13 C18 C21 120.0(11) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 122.7(11) . . ?
C27 C22 C9 118.7(10) . . ?
C23 C22 C9 118.6(11) . . ?
C24 C23 C22 117.1(13) . . ?
C24 C23 C28 122.1(12) . . ?
C22 C23 C28 120.8(11) . . ?
C25 C24 C23 122.7(14) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C24 C25 C26 117.7(12) . . ?
C24 C25 C29 118.3(16) . . ?
C26 C25 C29 124.0(15) . . ?
C25 C26 C27 122.8(14) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C22 C27 C26 116.9(12) . . ?
C22 C27 C30 122.5(11) . . ?
C26 C27 C30 120.6(13) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C31 110.3(13) . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 114.7(13) . . ?
C32 C33 H33A 108.6 . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
C34 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 C33 110.9(11) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 118.3(10) . . ?
C34 C35 H35A 107.7 . . ?
C36 C35 H35A 107.7 . . ?
C34 C35 H35B 107.7 . . ?
C36 C35 H35B 107.7 . . ?
H35A C35 H35B 107.1 . . ?
C35 C36 C37 117.7(10) . . ?
C35 C36 N1 113.6(10) . . ?
C37 C36 N1 111.8(9) . . ?
C35 C36 H36 104.0 . . ?
C37 C36 H36 104.0 . . ?
N1 C36 H36 104.0 . . ?
C38 C37 C36 118.4(11) . . ?
C38 C37 H37A 107.7 . . ?
C36 C37 H37A 107.7 . . ?
C38 C37 H37B 107.7 . . ?
C36 C37 H37B 107.7 . . ?
H37A C37 H37B 107.1 . . ?
C37 C38 C39 112.0(12) . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C38 C39 C40 112.4(13) . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 114.2(14) . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C42 N2 120.1(10) . . ?
O3 C42 C43 119.8(11) . . ?
N2 C42 C43 119.9(10) . . ?
C44 C43 C53 121.9(9) . . ?
C44 C43 C42 121.6(9) . . ?
C53 C43 C42 116.6(10) . . ?
C43 C44 C45 117.5(9) . . ?
C43 C44 C54 127.1(9) . . ?
C45 C44 C54 115.4(10) . . ?
C46 C45 C44 124.8(10) . . ?
C46 C45 H45 117.6 . . ?
C44 C45 H45 117.6 . . ?
C45 C46 C47 117.3(9) . . ?
C45 C46 C48 123.1(10) . 2_766 ?
C47 C46 C48 119.5(9) . 2_766 ?
C53 C47 C48 119.4(10) . . ?
C53 C47 C46 119.8(9) . . ?
C48 C47 C46 120.8(9) . . ?
C49 C48 C47 119.5(9) . . ?
C49 C48 C46 120.8(9) . 2_766 ?
C47 C48 C46 119.6(10) . 2_766 ?
C48 C49 C50 121.7(9) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C51 C50 C49 118.9(10) . . ?
C51 C50 C63 128.2(10) . . ?
C49 C50 C63 112.8(9) . . ?
C50 C51 C53 119.7(10) . . ?
C50 C51 C52 119.4(11) . . ?
C53 C51 C52 120.8(10) . . ?
O4 C52 N2 117.9(10) . . ?
O4 C52 C51 123.0(11) . . ?
N2 C52 C51 119.2(11) . . ?
C47 C53 C51 120.7(9) . . ?
C47 C53 C43 118.4(10) . . ?
C51 C53 C43 121.0(10) . . ?
C59 C54 C55 121.4(10) . . ?
C59 C54 C44 119.1(10) . . ?
C55 C54 C44 119.1(11) . . ?
C56 C55 C54 116.5(11) . . ?
C56 C55 C60 121.1(11) . . ?
C54 C55 C60 122.2(10) . . ?
C57 C56 C55 124.5(11) . . ?
C57 C56 H56 117.8 . . ?
C55 C56 H56 117.8 . . ?
C56 C57 C58 117.5(10) . . ?
C56 C57 C61 121.7(11) . . ?
C58 C57 C61 120.6(12) . . ?
C57 C58 C59 120.9(12) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C54 C59 C58 119.2(11) . . ?
C54 C59 C62 122.6(10) . . ?
C58 C59 C62 118.2(11) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C68 121.2(10) . . ?
C64 C63 C50 121.1(9) . . ?
C68 C63 C50 117.6(10) . . ?
C63 C64 C65 118.7(10) . . ?
C63 C64 C69 121.8(10) . . ?
C65 C64 C69 119.5(11) . . ?
C66 C65 C64 123.2(11) . . ?
C66 C65 H65 118.4 . . ?
C64 C65 H65 118.4 . . ?
C65 C66 C67 117.4(11) . . ?
C65 C66 C70 122.2(11) . . ?
C67 C66 C70 120.4(10) . . ?
C66 C67 C68 121.4(11) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 H67 119.3 . . ?
C63 C68 C67 118.1(11) . . ?
C63 C68 C71 123.3(10) . . ?
C67 C68 C71 118.6(11) . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C72 C73 C74 128.9(13) . . ?
C72 C73 H73A 105.1 . . ?
C74 C73 H73A 105.1 . . ?
C72 C73 H73B 105.1 . . ?
C74 C73 H73B 105.1 . . ?
H73A C73 H73B 105.9 . . ?
C73 C74 C75 127.1(11) . . ?
C73 C74 H74A 105.5 . . ?
C75 C74 H74A 105.5 . . ?
C73 C74 H74B 105.5 . . ?
C75 C74 H74B 105.5 . . ?
H74A C74 H74B 106.1 . . ?
C76 C75 C74 128.4(9) . . ?
C76 C75 H75A 105.2 . . ?
C74 C75 H75A 105.2 . . ?
C76 C75 H75B 105.2 . . ?
C74 C75 H75B 105.2 . . ?
H75A C75 H75B 105.9 . . ?
C75 C76 C77 131.5(10) . . ?
C75 C76 H76A 104.4 . . ?
C77 C76 H76A 104.4 . . ?
C75 C76 H76B 104.4 . . ?
C77 C76 H76B 104.4 . . ?
H76A C76 H76B 105.6 . . ?
C76 C77 C78 128.5(10) . . ?
C76 C77 N2 113.0(7) . . ?
C78 C77 N2 113.4(8) . . ?
C76 C77 H77 97.5 . . ?
C78 C77 H77 97.5 . . ?
N2 C77 H77 97.5 . . ?
C79 C78 C77 130.0(12) . . ?
C79 C78 H78A 104.8 . . ?
C77 C78 H78A 104.8 . . ?
C79 C78 H78B 104.8 . . ?
C77 C78 H78B 104.8 . . ?
H78A C78 H78B 105.8 . . ?
C78 C79 C80 128.7(13) . . ?
C78 C79 H79A 105.1 . . ?
C80 C79 H79A 105.1 . . ?
C78 C79 H79B 105.1 . . ?
C80 C79 H79B 105.1 . . ?
H79A C79 H79B 105.9 . . ?
C81 C80 C79 127.4(13) . . ?
C81 C80 H80A 105.5 . . ?
C79 C80 H80A 105.5 . . ?
C81 C80 H80B 105.5 . . ?
C79 C80 H80B 105.5 . . ?
H80A C80 H80B 106.0 . . ?
C80 C81 C82 126.6(11) . . ?
C80 C81 H81A 105.7 . . ?
C82 C81 H81A 105.7 . . ?
C80 C81 H81B 105.7 . . ?
C82 C81 H81B 105.7 . . ?
H81A C81 H81B 106.1 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Cl1 C83 Cl2 124.1(15) . . ?
Cl1 C83 H83A 106.3 . . ?
Cl2 C83 H83A 106.3 . . ?
Cl1 C83 H83B 106.3 . . ?
Cl2 C83 H83B 106.3 . . ?
H83A C83 H83B 106.4 . . ?
C1 N1 C11 125.3(9) . . ?
C1 N1 C36 116.0(9) . . ?
C11 N1 C36 118.6(9) . . ?
C42 N2 C52 121.5(9) . . ?
C42 N2 C77 118.6(10) . . ?
C52 N2 C77 119.9(10) . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.108



