# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1850273'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.	2019-03-27 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            'C136 H188 Cl12 N8 O28'
_chemical_formula_weight         2808.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   27.2239(4)
_cell_length_b                   27.2239(4)
_cell_length_c                   20.9401(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15519.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3103
_cell_measurement_theta_min      4.1670
_cell_measurement_theta_max      68.2610

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             5952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.503
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12297
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.200
_diffrn_reflns_theta_max         65.967
_diffrn_reflns_theta_full        65.967
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6696
_reflns_number_gt                3959
_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)+(0.0212P)²+203.4320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000047(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6696
_refine_ls_number_parameters     471
_refine_ls_number_restraints     281
_refine_ls_R_factor_all          0.2018
_refine_ls_R_factor_gt           0.1642
_refine_ls_wR_factor_ref         0.3339
_refine_ls_wR_factor_gt          0.3189
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.054
_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
O1 O 0.96144(16) 0.58427(17) 0.5257(3) 0.0864(19) Uani 1 1 d . . . . .
O2 O 0.79604(15) 0.53287(17) 0.5703(3) 0.0810(18) Uani 1 1 d . . . . .
O3 O 0.85311(16) 0.40456(17) 0.6484(3) 0.0867(19) Uani 1 1 d . . . . .
O4 O 0.70518(17) 0.48625(16) 0.6786(3) 0.0846(18) Uani 1 1 d . . . . .
O5 O 0.64306(16) 0.32474(16) 0.7322(3) 0.0807(18) Uani 1 1 d . . . . .
O6 O 0.78591(18) 0.26370(16) 0.6245(3) 0.0848(19) Uani 1 1 d . . . . .
O7 O 0.7819(4) 0.8050(3) 0.4922(5) 0.154(3) Uani 1 1 d D . . . .
N1 N 0.78406(18) 0.4476(2) 0.6285(4) 0.076(2) Uani 1 1 d . . . . .
H1 H 0.7730 0.4739 0.6108 0.092 Uiso 1 1 calc R U . . .
N2 N 0.71901(19) 0.28345(18) 0.6831(3) 0.0712(19) Uani 1 1 d . . . . .
H2 H 0.6964 0.2704 0.7063 0.085 Uiso 1 1 calc R U . . .
C1 C 0.7502(3) 0.2513(2) 0.6556(4) 0.069(2) Uani 1 1 d . . . . .
C2 C 0.6005(3) 0.3454(3) 0.7631(5) 0.091(3) Uani 1 1 d . . . . .
H2A H 0.5786 0.3573 0.7306 0.136 Uiso 1 1 d R U . . .
H2B H 0.6100 0.3720 0.7904 0.136 Uiso 1 1 d R U . . .
H2C H 0.5841 0.3206 0.7879 0.136 Uiso 1 1 d R U . . .
C3 C 0.6767(2) 0.3573(3) 0.7067(4) 0.073(2) Uani 1 1 d . . . . .
C4 C 0.7177(2) 0.3348(2) 0.6796(4) 0.070(2) Uani 1 1 d . . . . .
C5 C 0.7541(2) 0.3645(2) 0.6536(4) 0.074(2) Uani 1 1 d . . . . .
H5 H 0.7820 0.3504 0.6356 0.089 Uiso 1 1 calc R U . . .
C6 C 0.7488(2) 0.4151(2) 0.6544(4) 0.070(2) Uani 1 1 d . . . . .
C7 C 0.7069(2) 0.4366(2) 0.6810(4) 0.071(2) Uani 1 1 d . . . . .
C8 C 0.6705(2) 0.4079(2) 0.7075(4) 0.074(2) Uani 1 1 d . . . . .
H8 H 0.6426 0.4220 0.7254 0.088 Uiso 1 1 calc R U . . .
C9 C 0.6647(3) 0.5097(3) 0.7096(5) 0.098(3) Uani 1 1 d . . . . .
H9A H 0.6342 0.5003 0.6901 0.148 Uiso 1 1 d R U . . .
H9B H 0.6685 0.5447 0.7068 0.148 Uiso 1 1 d R U . . .
H9C H 0.6647 0.5000 0.7536 0.148 Uiso 1 1 d R U . . .
C10 C 0.8337(2) 0.4417(2) 0.6286(5) 0.074(2) Uani 1 1 d . . . . .
C11 C 0.8633(2) 0.4828(2) 0.6014(4) 0.067(2) Uani 1 1 d . . . . .
C12 C 0.9144(2) 0.4775(2) 0.6063(4) 0.066(2) Uani 1 1 d . . . . .
H12 H 0.9266 0.4497 0.6266 0.079 Uiso 1 1 calc R U . . .
C13 C 0.9474(2) 0.5111(2) 0.5830(4) 0.067(2) Uani 1 1 d . . . . .
C14 C 0.9285(2) 0.5524(2) 0.5514(4) 0.070(2) Uani 1 1 d . . . . .
C15 C 0.8783(2) 0.5590(3) 0.5466(5) 0.079(3) Uani 1 1 d . . . . .
H15 H 0.8663 0.5865 0.5254 0.095 Uiso 1 1 calc R U . . .
C16 C 0.8457(2) 0.5258(2) 0.5726(4) 0.070(2) Uani 1 1 d . . . . .
C17 C 0.7783(3) 0.5802(3) 0.5517(5) 0.097(3) Uani 1 1 d . . . . .
H17A H 0.7855 0.5862 0.5070 0.117 Uiso 1 1 calc R U . . .
H17B H 0.7941 0.6056 0.5770 0.117 Uiso 1 1 calc R U . . .
C18 C 0.7226(3) 0.5809(3) 0.5629(6) 0.112(3) Uani 1 1 d . U . . .
H18A H 0.7161 0.5682 0.6059 0.135 Uiso 0.5 1 calc R U P A 2
H18 H 0.7176 0.5654 0.6046 0.135 Uiso 0.5 1 calc R U P B 1
C19A C 0.7022(16) 0.6298(12) 0.5585(14) 0.116(7) Uani 0.5 1 d D U P C 2
H19A H 0.7191 0.6505 0.5893 0.140 Uiso 0.5 1 calc R U P C 2
H19B H 0.6680 0.6282 0.5713 0.140 Uiso 0.5 1 calc R U P C 2
C19 C 0.7088(14) 0.6447(12) 0.574(2) 0.175(13) Uani 0.5 1 d D U P C 1
H19C H 0.7380 0.6577 0.5949 0.210 Uiso 0.5 1 calc R U P C 1
H19D H 0.7089 0.6582 0.5316 0.210 Uiso 0.5 1 calc R U P C 1
C20A C 0.7046(10) 0.6545(10) 0.4952(13) 0.167(10) Uani 0.5 1 d D U P C 2
H20A H 0.6900 0.6865 0.4982 0.250 Uiso 0.5 1 calc R U P C 2
H20B H 0.7383 0.6576 0.4823 0.250 Uiso 0.5 1 calc R U P C 2
H20C H 0.6871 0.6352 0.4643 0.250 Uiso 0.5 1 calc R U P C 2
C20 C 0.6657(18) 0.6719(18) 0.608(2) 0.34(2) Uani 0.5 1 d D U P C 1
H20D H 0.6706 0.7067 0.6048 0.511 Uiso 0.5 1 calc R U P C 1
H20E H 0.6352 0.6631 0.5881 0.511 Uiso 0.5 1 calc R U P C 1
H20F H 0.6647 0.6626 0.6524 0.511 Uiso 0.5 1 calc R U P C 1
C21 C 0.6969(5) 0.5474(5) 0.5142(7) 0.155(4) Uani 1 1 d . U . . .
H21A H 0.6976 0.5632 0.4727 0.186 Uiso 1 1 calc R U . . .
H21B H 0.7150 0.5169 0.5109 0.186 Uiso 1 1 calc R U . . .
C22 C 0.6455(7) 0.5364(7) 0.5314(10) 0.214(6) Uani 1 1 d . U . . .
H22A H 0.6449 0.5222 0.5738 0.257 Uiso 1 1 calc R U . . .
H22B H 0.6272 0.5669 0.5328 0.257 Uiso 1 1 calc R U . . .
C23 C 0.6213(9) 0.5030(9) 0.4875(12) 0.295(9) Uani 1 1 d D U . . .
H23A H 0.6391 0.4723 0.4838 0.353 Uiso 1 1 d R U . . .
H23B H 0.6196 0.5185 0.4458 0.353 Uiso 1 1 d R U . . .
C24 C 0.5754(10) 0.4769(11) 0.5184(15) 0.409(15) Uani 1 1 d D U . . .
H24A H 0.5580 0.4536 0.4925 0.614 Uiso 1 1 d R U . . .
H24B H 0.5578 0.5075 0.5189 0.614 Uiso 1 1 d R U . . .
H24C H 0.5781 0.4646 0.5612 0.614 Uiso 1 1 d R U . . .
C25 C 0.9462(3) 0.6255(3) 0.4870(5) 0.090(3) Uani 1 1 d . . . . .
H25A H 0.9152 0.6181 0.4665 0.108 Uiso 1 1 calc R U . . .
H25B H 0.9704 0.6315 0.4539 0.108 Uiso 1 1 calc R U . . .
C26 C 0.9407(7) 0.6715(4) 0.5285(8) 0.159(5) Uani 1 1 d D U . . .
H26 H 0.9059 0.6691 0.5401 0.191 Uiso 0.46(15) 1 calc R U P D 1
H26A H 0.9726 0.6749 0.5497 0.191 Uiso 0.54(15) 1 calc R U P D 2
C27 C 0.9389(5) 0.7163(4) 0.4792(8) 0.179(6) Uani 1 1 d . U . . .
H27A H 0.9406 0.7466 0.5033 0.215 Uiso 1 1 calc R U . . .
H27B H 0.9681 0.7147 0.4527 0.215 Uiso 1 1 calc R U . . .
C28 C 0.8971(5) 0.7185(4) 0.4384(7) 0.152(5) Uani 1 1 d . U . . .
H28A H 0.8925 0.6875 0.4173 0.228 Uiso 1 1 d R U . . .
H28B H 0.9033 0.7436 0.4072 0.228 Uiso 1 1 d R U . . .
H28C H 0.8680 0.7266 0.4622 0.228 Uiso 1 1 d R U . . .
C32A C 0.8260(13) 0.729(2) 0.638(3) 0.38(3) Uani 0.5 1 d D U P E 2
H32A H 0.8000 0.7334 0.6681 0.573 Uiso 0.5 1 calc R U P E 2
H32B H 0.8276 0.7563 0.6096 0.573 Uiso 0.5 1 calc R U P E 2
H32C H 0.8197 0.6994 0.6135 0.573 Uiso 0.5 1 calc R U P E 2
C29A C 0.9057(12) 0.6751(14) 0.5796(11) 0.216(9) Uani 0.5 1 d D U P E 2
H29A H 0.9066 0.6449 0.6042 0.259 Uiso 0.5 1 calc R U P E 2
H29B H 0.8731 0.6781 0.5614 0.259 Uiso 0.5 1 calc R U P E 2
C30A C 0.9139(12) 0.7158(16) 0.622(2) 0.228(10) Uani 0.5 1 d D U P E 2
H30C H 0.9162 0.7455 0.5967 0.274 Uiso 0.5 1 calc R U P E 2
H30D H 0.9454 0.7111 0.6430 0.274 Uiso 0.5 1 calc R U P E 2
C31A C 0.8748(17) 0.7233(17) 0.6732(15) 0.276(14) Uani 0.5 1 d D U P E 2
H31C H 0.8818 0.7526 0.6979 0.331 Uiso 0.5 1 calc R U P E 2
H31D H 0.8738 0.6953 0.7019 0.331 Uiso 0.5 1 calc R U P E 2
C29 C 0.9640(11) 0.6713(12) 0.5942(10) 0.196(8) Uani 0.5 1 d D U P E 1
H29C H 0.9994 0.6746 0.5906 0.235 Uiso 0.5 1 calc R U P E 1
H29D H 0.9567 0.6408 0.6162 0.235 Uiso 0.5 1 calc R U P E 1
C30 C 0.9422(15) 0.7153(11) 0.6310(18) 0.232(10) Uani 0.5 1 d D U P E 1
H30A H 0.9671 0.7404 0.6368 0.278 Uiso 0.5 1 calc R U P E 1
H30B H 0.9152 0.7295 0.6069 0.278 Uiso 0.5 1 calc R U P E 1
C31 C 0.9237(16) 0.6974(16) 0.6960(12) 0.268(12) Uani 0.5 1 d D U P E 1
H31A H 0.9502 0.6989 0.7269 0.322 Uiso 0.5 1 calc R U P E 1
H31B H 0.8975 0.7187 0.7108 0.322 Uiso 0.5 1 calc R U P E 1
C32 C 0.905(2) 0.6455(18) 0.691(2) 0.43(3) Uani 0.5 1 d D U P E 1
H32D H 0.8938 0.6348 0.7322 0.639 Uiso 0.5 1 calc R U P E 1
H32E H 0.8786 0.6442 0.6610 0.639 Uiso 0.5 1 calc R U P E 1
H32F H 0.9313 0.6245 0.6770 0.639 Uiso 0.5 1 calc R U P E 1
C33 C 0.7829(8) 0.7711(7) 0.5430(10) 0.236(10) Uani 1 1 d D . . . .
C34 C 0.6511(9) 0.8243(7) 0.4786(9) 0.316(13) Uani 1 1 d D U . . .
H34 H 0.6863 0.8268 0.4690 0.380 Uiso 1 1 calc R U . . .
Cl3 Cl 0.6451(5) 0.8183(5) 0.5641(8) 0.537(8) Uani 1 1 d D U . . .
Cl2 Cl 0.6221(5) 0.8787(5) 0.4475(7) 0.501(7) Uani 1 1 d D U . . .
Cl1 Cl 0.6273(6) 0.7747(6) 0.4327(8) 0.579(9) Uani 1 1 d D 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
O1 C14 1.359(8) . ?
O1 C25 1.446(8) . ?
O2 C16 1.366(7) . ?
O2 C17 1.431(8) . ?
O3 C10 1.214(8) . ?
O4 C7 1.354(8) . ?
O4 C9 1.429(9) . ?
O5 C3 1.382(8) . ?
O5 C2 1.442(8) . ?
O6 C1 1.219(8) . ?
O7 C33 1.408(14) . ?
N1 C10 1.361(8) . ?
N1 C6 1.413(8) . ?
N1 H1 0.8600 . ?
N2 C1 1.347(8) . ?
N2 C4 1.400(8) . ?
N2 H2 0.8600 . ?
C1 C13 1.517(8) 12_757 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9603 . ?
C3 C8 1.387(9) . ?
C3 C4 1.394(9) . ?
C4 C5 1.390(9) . ?
C5 C6 1.386(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(9) . ?
C7 C8 1.380(9) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9600 . ?
C10 C11 1.491(9) . ?
C11 C16 1.401(9) . ?
C11 C12 1.404(8) . ?
C12 C13 1.371(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.402(9) . ?
C13 C1 1.517(8) 15_666 ?
C14 C15 1.382(9) . ?
C15 C16 1.379(9) . ?
C15 H15 0.9300 . ?
C17 C18 1.533(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19A 1.45(3) . ?
C18 C21 1.537(16) . ?
C18 C19 1.79(3) . ?
C18 H18A 0.9800 . ?
C18 H18 0.9800 . ?
C19A C20A 1.488(19) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19 C20 1.56(2) . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
C21 C22 1.475(18) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.45(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.577(17) . ?
C23 H23A 0.9694 . ?
C23 H23B 0.9690 . ?
C24 H24A 0.9590 . ?
C24 H24B 0.9591 . ?
C24 H24C 0.9604 . ?
C25 C26 1.532(15) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C29A 1.435(13) . ?
C26 C29 1.514(17) . ?
C26 C27 1.598(16) . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C27 C28 1.425(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9603 . ?
C28 H28B 0.9604 . ?
C28 H28C 0.9602 . ?
C32A C31A 1.528(19) . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C29A C30A 1.44(4) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A C31A 1.523(19) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C29 C30 1.544(19) . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C30 C31 1.532(18) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.504(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C34 Cl1 1.778(10) . ?
C34 Cl2 1.799(10) . ?
C34 Cl3 1.806(9) . ?
C34 H34 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
C14 O1 C25 122.0(5) . . ?
C16 O2 C17 118.1(5) . . ?
C7 O4 C9 117.2(6) . . ?
C3 O5 C2 117.2(5) . . ?
C10 N1 C6 126.9(6) . . ?
C10 N1 H1 116.6 . . ?
C6 N1 H1 116.6 . . ?
C1 N2 C4 129.9(6) . . ?
C1 N2 H2 115.0 . . ?
C4 N2 H2 115.0 . . ?
O6 C1 N2 123.4(6) . . ?
O6 C1 C13 120.9(6) . 12_757 ?
N2 C1 C13 115.7(6) . 12_757 ?
O5 C2 H2A 108.2 . . ?
O5 C2 H2B 110.2 . . ?
H2A C2 H2B 109.5 . . ?
O5 C2 H2C 110.0 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O5 C3 C8 123.4(6) . . ?
O5 C3 C4 114.0(6) . . ?
C8 C3 C4 122.6(7) . . ?
C5 C4 C3 118.3(6) . . ?
C5 C4 N2 125.7(6) . . ?
C3 C4 N2 115.9(6) . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.4(6) . . ?
C5 C6 N1 123.2(6) . . ?
C7 C6 N1 116.5(6) . . ?
O4 C7 C8 123.7(6) . . ?
O4 C7 C6 115.6(6) . . ?
C8 C7 C6 120.7(6) . . ?
C7 C8 C3 118.0(6) . . ?
C7 C8 H8 121.0 . . ?
C3 C8 H8 121.0 . . ?
O4 C9 H9A 110.7 . . ?
O4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O4 C9 H9C 108.2 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 N1 122.0(6) . . ?
O3 C10 C11 121.4(6) . . ?
N1 C10 C11 116.5(6) . . ?
C16 C11 C12 117.2(6) . . ?
C16 C11 C10 127.4(6) . . ?
C12 C11 C10 115.5(6) . . ?
C13 C12 C11 123.7(6) . . ?
C13 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C12 C13 C14 117.5(6) . . ?
C12 C13 C1 116.3(6) . 15_666 ?
C14 C13 C1 126.2(6) . 15_666 ?
O1 C14 C15 122.7(6) . . ?
O1 C14 C13 117.2(6) . . ?
C15 C14 C13 120.1(6) . . ?
C16 C15 C14 121.5(7) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
O2 C16 C15 122.1(6) . . ?
O2 C16 C11 118.1(6) . . ?
C15 C16 C11 119.8(6) . . ?
O2 C17 C18 107.7(6) . . ?
O2 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O2 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C19A C18 C17 112.5(18) . . ?
C19A C18 C21 109.2(18) . . ?
C17 C18 C21 110.0(10) . . ?
C17 C18 C19 103.9(13) . . ?
C21 C18 C19 124.6(17) . . ?
C19A C18 H18A 108.4 . . ?
C17 C18 H18A 108.4 . . ?
C21 C18 H18A 108.4 . . ?
C17 C18 H18 105.7 . . ?
C21 C18 H18 105.7 . . ?
C19 C18 H18 105.7 . . ?
C18 C19A C20A 117(2) . . ?
C18 C19A H19A 108.0 . . ?
C20A C19A H19A 108.0 . . ?
C18 C19A H19B 108.0 . . ?
C20A C19A H19B 108.0 . . ?
H19A C19A H19B 107.3 . . ?
C20 C19 C18 133(3) . . ?
C20 C19 H19C 104.0 . . ?
C18 C19 H19C 104.0 . . ?
C20 C19 H19D 104.0 . . ?
C18 C19 H19D 104.0 . . ?
H19C C19 H19D 105.5 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19 C20 H20D 109.5 . . ?
C19 C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
C19 C20 H20F 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C22 C21 C18 113.0(13) . . ?
C22 C21 H21A 109.0 . . ?
C18 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C18 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 113.9(18) . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 112(2) . . ?
C22 C23 H23A 111.3 . . ?
C24 C23 H23A 92.3 . . ?
C22 C23 H23B 108.6 . . ?
C24 C23 H23B 121.8 . . ?
H23A C23 H23B 109.1 . . ?
C23 C24 H24A 117.1 . . ?
C23 C24 H24B 90.6 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 118.7 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 C26 110.1(9) . . ?
O1 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
O1 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
C29A C26 C25 123.0(18) . . ?
C29 C26 C25 118.1(14) . . ?
C29A C26 C27 114.2(19) . . ?
C29 C26 C27 127.0(17) . . ?
C25 C26 C27 105.0(12) . . ?
C29 C26 H26 100.5 . . ?
C25 C26 H26 100.5 . . ?
C27 C26 H26 100.5 . . ?
C29A C26 H26A 104.2 . . ?
C25 C26 H26A 104.2 . . ?
C27 C26 H26A 104.2 . . ?
C28 C27 C26 116.3(12) . . ?
C28 C27 H27A 108.2 . . ?
C26 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
C26 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 110.1 . . ?
C27 C28 H28B 107.3 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 111.0 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C26 C29A C30A 114(3) . . ?
C26 C29A H29A 108.7 . . ?
C30A C29A H29A 108.7 . . ?
C26 C29A H29B 108.7 . . ?
C30A C29A H29B 108.7 . . ?
H29A C29A H29B 107.6 . . ?
C29A C30A C31A 115(3) . . ?
C29A C30A H30C 108.4 . . ?
C31A C30A H30C 108.4 . . ?
C29A C30A H30D 108.4 . . ?
C31A C30A H30D 108.4 . . ?
H30C C30A H30D 107.5 . . ?
C30A C31A C32A 106.2(17) . . ?
C30A C31A H31C 110.5 . . ?
C32A C31A H31C 110.5 . . ?
C30A C31A H31D 110.5 . . ?
C32A C31A H31D 110.5 . . ?
H31C C31A H31D 108.7 . . ?
C26 C29 C30 107(3) . . ?
C26 C29 H29C 110.4 . . ?
C30 C29 H29C 110.4 . . ?
C26 C29 H29D 110.4 . . ?
C30 C29 H29D 110.4 . . ?
H29C C29 H29D 108.6 . . ?
C31 C30 C29 108.9(14) . . ?
C31 C30 H30A 109.9 . . ?
C29 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C30 110.4(14) . . ?
C32 C31 H31A 109.6 . . ?
C30 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
Cl1 C34 Cl2 105.6(12) . . ?
Cl1 C34 Cl3 115.7(13) . . ?
Cl2 C34 Cl3 113.2(13) . . ?
Cl1 C34 H34 107.3 . . ?
Cl2 C34 H34 107.3 . . ?
Cl3 C34 H34 107.3 . . ?

_refine_diff_density_max         0.823
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.094

