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

data_622s
_database_code_depnum_ccdc_archive 'CCDC 1890448'
_audit_update_record             
;
2019-01-11 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H81 Cs N4 O'
_chemical_formula_weight         935.14

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   19.6913(14)
_cell_length_b                   11.7668(9)
_cell_length_c                   22.1537(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.710(2)
_cell_angle_gamma                90.00
_cell_volume                     5059.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7317
_cell_measurement_theta_min      1.87
_cell_measurement_theta_max      26.50

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8187
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       single-crystal
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44814
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         26.50
_reflns_number_total             10479
_reflns_number_gt                7317
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1014P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10479
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1636
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.415282(13) 0.62799(2) 0.236564(12) 0.04141(11) Uani 1 1 d . . .
O1 O 0.30848(13) 0.3367(2) 0.22063(12) 0.0336(6) Uani 1 1 d . . .
N1 N 0.45285(16) 0.3414(3) 0.24279(14) 0.0305(7) Uani 1 1 d . . .
H1 H 0.4107 0.3138 0.2361 0.037 Uiso 1 1 calc R . .
C1 C 0.4903(2) 0.3663(3) 0.29993(17) 0.0303(8) Uani 1 1 d . . .
N2 N 0.34962(16) 0.4563(3) 0.33386(14) 0.0334(7) Uani 1 1 d . . .
H2 H 0.3320 0.4127 0.3029 0.040 Uiso 1 1 calc R . .
C2 C 0.5530(2) 0.4087(3) 0.29085(18) 0.0353(9) Uani 1 1 d . . .
H2A H 0.5895 0.4333 0.3218 0.042 Uiso 1 1 calc R . .
N3 N 0.24811(16) 0.5611(3) 0.21111(15) 0.0354(7) Uani 1 1 d . . .
H3 H 0.2525 0.4866 0.2122 0.042 Uiso 1 1 calc R . .
C3 C 0.5532(2) 0.4089(3) 0.22667(18) 0.0349(8) Uani 1 1 d . . .
H3A H 0.5898 0.4342 0.2071 0.042 Uiso 1 1 calc R . .
N4 N 0.35170(16) 0.4550(3) 0.12021(14) 0.0323(7) Uani 1 1 d . . .
H4 H 0.3343 0.4115 0.1461 0.039 Uiso 1 1 calc R . .
C4 C 0.4912(2) 0.3662(3) 0.19790(17) 0.0312(8) Uani 1 1 d . . .
C5 C 0.4636(2) 0.3465(3) 0.13052(18) 0.0325(8) Uani 1 1 d . . .
C6 C 0.4165(2) 0.4421(3) 0.10508(17) 0.0329(8) Uani 1 1 d . . .
C7 C 0.4241(2) 0.5275(3) 0.06473(18) 0.0387(9) Uani 1 1 d . . .
H7 H 0.4638 0.5411 0.0466 0.046 Uiso 1 1 calc R . .
C8 C 0.3628(2) 0.5919(4) 0.05491(19) 0.0419(10) Uani 1 1 d . . .
H8 H 0.3539 0.6564 0.0290 0.050 Uiso 1 1 calc R . .
C9 C 0.3185(2) 0.5455(3) 0.08905(17) 0.0360(9) Uani 1 1 d . . .
C10 C 0.2456(2) 0.5787(3) 0.09590(18) 0.0384(9) Uani 1 1 d . . .
C11 C 0.2440(2) 0.6264(3) 0.15906(19) 0.0351(8) Uani 1 1 d . . .
C12 C 0.2392(2) 0.7374(3) 0.1773(2) 0.0427(10) Uani 1 1 d . . .
H12 H 0.2365 0.8022 0.1514 0.051 Uiso 1 1 calc R . .
C13 C 0.2390(2) 0.7390(3) 0.2403(2) 0.0416(10) Uani 1 1 d . . .
H13 H 0.2357 0.8049 0.2644 0.050 Uiso 1 1 calc R . .
C14 C 0.2443(2) 0.6289(3) 0.26138(19) 0.0348(8) Uani 1 1 d . . .
C15 C 0.2447(2) 0.5831(3) 0.32526(19) 0.0374(9) Uani 1 1 d . . .
C16 C 0.3171(2) 0.5482(3) 0.35446(18) 0.0347(8) Uani 1 1 d . . .
C17 C 0.3618(2) 0.5944(4) 0.40213(19) 0.0416(10) Uani 1 1 d . . .
H17 H 0.3535 0.6598 0.4250 0.050 Uiso 1 1 calc R . .
C18 C 0.4220(2) 0.5281(3) 0.41143(19) 0.0390(9) Uani 1 1 d . . .
H18 H 0.4615 0.5407 0.4418 0.047 Uiso 1 1 calc R . .
C19 C 0.41398(19) 0.4423(3) 0.36896(16) 0.0309(8) Uani 1 1 d . . .
C20 C 0.4609(2) 0.3460(3) 0.35831(17) 0.0341(9) Uani 1 1 d . . .
C21 C 0.5251(2) 0.3438(4) 0.09555(19) 0.0421(10) Uani 1 1 d . . .
H21A H 0.5081 0.3337 0.0517 0.063 Uiso 1 1 calc R . .
H21B H 0.5557 0.2805 0.1106 0.063 Uiso 1 1 calc R . .
H21C H 0.5506 0.4155 0.1022 0.063 Uiso 1 1 calc R . .
C22 C 0.2209(3) 0.6714(4) 0.0476(2) 0.0497(11) Uani 1 1 d . . .
H22A H 0.1743 0.6959 0.0517 0.075 Uiso 1 1 calc R . .
H22B H 0.2204 0.6404 0.0065 0.075 Uiso 1 1 calc R . .
H22C H 0.2523 0.7365 0.0541 0.075 Uiso 1 1 calc R . .
C23 C 0.2204(2) 0.6786(4) 0.3650(2) 0.0469(11) Uani 1 1 d . . .
H23A H 0.2511 0.7444 0.3657 0.070 Uiso 1 1 calc R . .
H23B H 0.2216 0.6507 0.4068 0.070 Uiso 1 1 calc R . .
H23C H 0.1733 0.7011 0.3475 0.070 Uiso 1 1 calc R . .
C24 C 0.5218(2) 0.3407(4) 0.41174(18) 0.0407(10) Uani 1 1 d . . .
H24A H 0.5478 0.4121 0.4138 0.061 Uiso 1 1 calc R . .
H24B H 0.5521 0.2774 0.4053 0.061 Uiso 1 1 calc R . .
H24C H 0.5045 0.3293 0.4502 0.061 Uiso 1 1 calc R . .
C25 C 0.4239(2) 0.2317(3) 0.12274(17) 0.0335(8) Uani 1 1 d . . .
H25A H 0.4548 0.1707 0.1420 0.040 Uiso 1 1 calc R . .
H25B H 0.3844 0.2362 0.1450 0.040 Uiso 1 1 calc R . .
C26 C 0.3972(2) 0.1991(4) 0.05645(18) 0.0428(10) Uani 1 1 d . . .
H26A H 0.4369 0.1782 0.0367 0.051 Uiso 1 1 calc R . .
H26B H 0.3750 0.2665 0.0348 0.051 Uiso 1 1 calc R . .
C27 C 0.3456(3) 0.1008(4) 0.0484(2) 0.0526(12) Uani 1 1 d . . .
H27A H 0.3505 0.0589 0.0106 0.063 Uiso 1 1 calc R . .
H27B H 0.3576 0.0478 0.0832 0.063 Uiso 1 1 calc R . .
C28 C 0.2721(3) 0.1348(4) 0.0444(2) 0.0571(13) Uani 1 1 d . . .
H28A H 0.2603 0.1903 0.0107 0.069 Uiso 1 1 calc R . .
H28B H 0.2663 0.1731 0.0830 0.069 Uiso 1 1 calc R . .
C29 C 0.2217(3) 0.0340(6) 0.0333(3) 0.089(2) Uani 1 1 d . . .
H29A H 0.2308 -0.0093 -0.0028 0.106 Uiso 1 1 calc R . .
H29B H 0.2300 -0.0174 0.0692 0.106 Uiso 1 1 calc R . .
C30 C 0.1479(4) 0.0709(8) 0.0228(4) 0.125(3) Uani 1 1 d . . .
H30A H 0.1180 0.0040 0.0164 0.187 Uiso 1 1 calc R . .
H30B H 0.1390 0.1200 -0.0134 0.187 Uiso 1 1 calc R . .
H30C H 0.1385 0.1131 0.0586 0.187 Uiso 1 1 calc R . .
C31 C 0.1987(2) 0.4718(3) 0.0828(2) 0.0437(10) Uani 1 1 d . . .
H31A H 0.2008 0.4451 0.0408 0.052 Uiso 1 1 calc R . .
H31B H 0.2181 0.4108 0.1114 0.052 Uiso 1 1 calc R . .
C32 C 0.1239(2) 0.4880(4) 0.0884(2) 0.0566(12) Uani 1 1 d . . .
H32A H 0.1050 0.5530 0.0625 0.068 Uiso 1 1 calc R . .
H32B H 0.1209 0.5070 0.1314 0.068 Uiso 1 1 calc R . .
C33 C 0.0799(3) 0.3830(4) 0.0694(3) 0.0627(14) Uani 1 1 d . . .
H33A H 0.0807 0.3668 0.0257 0.075 Uiso 1 1 calc R . .
H33B H 0.1006 0.3170 0.0935 0.075 Uiso 1 1 calc R . .
C34 C 0.0053(3) 0.3953(6) 0.0784(3) 0.0815(18) Uani 1 1 d . . .
H34A H 0.0047 0.4065 0.1226 0.098 Uiso 1 1 calc R . .
H34B H -0.0139 0.4648 0.0569 0.098 Uiso 1 1 calc R . .
C35 C -0.0414(4) 0.2968(8) 0.0563(4) 0.118(3) Uani 1 1 d . . .
H35A H -0.0892 0.3183 0.0596 0.141 Uiso 1 1 calc R . .
H35B H -0.0398 0.2843 0.0124 0.141 Uiso 1 1 calc R . .
C36 C -0.0256(4) 0.1918(9) 0.0881(5) 0.148(4) Uani 1 1 d . . .
H36A H -0.0576 0.1328 0.0695 0.222 Uiso 1 1 calc R . .
H36B H -0.0300 0.2013 0.1312 0.222 Uiso 1 1 calc R . .
H36C H 0.0218 0.1693 0.0854 0.222 Uiso 1 1 calc R . .
C37 C 0.1964(2) 0.4788(3) 0.3246(2) 0.0424(10) Uani 1 1 d . . .
H37A H 0.2147 0.4165 0.3019 0.051 Uiso 1 1 calc R . .
H37B H 0.1980 0.4527 0.3673 0.051 Uiso 1 1 calc R . .
C38 C 0.1221(2) 0.4985(4) 0.2964(2) 0.0542(12) Uani 1 1 d . . .
H38A H 0.1193 0.5165 0.2524 0.065 Uiso 1 1 calc R . .
H38B H 0.1043 0.5648 0.3164 0.065 Uiso 1 1 calc R . .
C39 C 0.0768(3) 0.3942(4) 0.3032(3) 0.0644(15) Uani 1 1 d . . .
H39A H 0.0945 0.3286 0.2826 0.077 Uiso 1 1 calc R . .
H39B H 0.0810 0.3753 0.3472 0.077 Uiso 1 1 calc R . .
C40 C 0.0014(3) 0.4108(6) 0.2769(3) 0.0768(17) Uani 1 1 d . . .
H40A H -0.0024 0.4353 0.2337 0.092 Uiso 1 1 calc R . .
H40B H -0.0171 0.4727 0.2996 0.092 Uiso 1 1 calc R . .
C41 C -0.0429(4) 0.3053(7) 0.2793(5) 0.119(3) Uani 1 1 d . . .
H41A H -0.0900 0.3211 0.2572 0.143 Uiso 1 1 calc R . .
H41B H -0.0236 0.2424 0.2578 0.143 Uiso 1 1 calc R . .
C42 C -0.0471(4) 0.2690(8) 0.3420(5) 0.158(5) Uani 1 1 d . . .
H42A H -0.0750 0.1998 0.3407 0.237 Uiso 1 1 calc R . .
H42B H -0.0684 0.3293 0.3630 0.237 Uiso 1 1 calc R . .
H42C H -0.0006 0.2536 0.3643 0.237 Uiso 1 1 calc R . .
C43 C 0.4207(2) 0.2314(3) 0.35312(17) 0.0336(8) Uani 1 1 d . . .
H43A H 0.3812 0.2373 0.3191 0.040 Uiso 1 1 calc R . .
H43B H 0.4513 0.1706 0.3426 0.040 Uiso 1 1 calc R . .
C44 C 0.3938(2) 0.1973(4) 0.41092(18) 0.0405(9) Uani 1 1 d . . .
H44A H 0.3726 0.2648 0.4270 0.049 Uiso 1 1 calc R . .
H44B H 0.4334 0.1738 0.4422 0.049 Uiso 1 1 calc R . .
C45 C 0.3409(2) 0.1010(4) 0.4023(2) 0.0465(11) Uani 1 1 d . . .
H45A H 0.3529 0.0480 0.3711 0.056 Uiso 1 1 calc R . .
H45B H 0.3448 0.0585 0.4413 0.056 Uiso 1 1 calc R . .
C46 C 0.2673(2) 0.1370(4) 0.3834(2) 0.0501(11) Uani 1 1 d . . .
H46A H 0.2624 0.1751 0.3431 0.060 Uiso 1 1 calc R . .
H46B H 0.2557 0.1932 0.4133 0.060 Uiso 1 1 calc R . .
C47 C 0.2164(3) 0.0399(5) 0.3791(3) 0.0752(17) Uani 1 1 d . . .
H47A H 0.2249 -0.0040 0.4178 0.090 Uiso 1 1 calc R . .
H47B H 0.2243 -0.0116 0.3456 0.090 Uiso 1 1 calc R . .
C48 C 0.1421(3) 0.0790(8) 0.3673(4) 0.114(3) Uani 1 1 d . . .
H48A H 0.1116 0.0127 0.3645 0.171 Uiso 1 1 calc R . .
H48B H 0.1331 0.1215 0.3287 0.171 Uiso 1 1 calc R . .
H48C H 0.1336 0.1280 0.4009 0.171 Uiso 1 1 calc R . .
C49 C 0.2711(2) 0.2409(3) 0.21459(17) 0.0325(8) Uani 1 1 d . . .
C50 C 0.3016(2) 0.1339(3) 0.21899(18) 0.0345(8) Uani 1 1 d . . .
H50 H 0.3505 0.1288 0.2265 0.041 Uiso 1 1 calc R . .
C51 C 0.2634(2) 0.0349(3) 0.2128(2) 0.0428(10) Uani 1 1 d . . .
H51 H 0.2860 -0.0367 0.2150 0.051 Uiso 1 1 calc R . .
C52 C 0.1918(2) 0.0400(4) 0.2033(2) 0.0524(12) Uani 1 1 d . . .
H52 H 0.1651 -0.0278 0.1998 0.063 Uiso 1 1 calc R . .
C53 C 0.1600(2) 0.1452(4) 0.1990(2) 0.0502(11) Uani 1 1 d . . .
H53 H 0.1111 0.1497 0.1916 0.060 Uiso 1 1 calc R . .
C54 C 0.1989(2) 0.2443(4) 0.20532(19) 0.0410(10) Uani 1 1 d . . .
H54 H 0.1761 0.3158 0.2034 0.049 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 N3 3.339(3) . ?
Cs1 N4 3.357(3) . ?
Cs1 N2 3.367(3) . ?
Cs1 C2 3.435(4) 2_655 ?
Cs1 C3 3.436(4) 2_655 ?
Cs1 N1 3.450(3) . ?
Cs1 C14 3.502(4) . ?
Cs1 C11 3.517(4) . ?
Cs1 C4 3.529(4) 2_655 ?
Cs1 C1 3.533(4) 2_655 ?
Cs1 N1 3.586(3) 2_655 ?
Cs1 C4 3.590(4) . ?
O1 C49 1.342(4) . ?
N1 C4 1.377(5) . ?
N1 C1 1.385(5) . ?
N1 Cs1 3.586(3) 2_645 ?
C1 C2 1.378(5) . ?
C1 C20 1.523(5) . ?
C1 Cs1 3.533(4) 2_645 ?
N2 C16 1.373(5) . ?
N2 C19 1.380(5) . ?
C2 C3 1.422(6) . ?
C2 Cs1 3.435(4) 2_645 ?
N3 C11 1.377(5) . ?
N3 C14 1.383(5) . ?
C3 C4 1.373(5) . ?
C3 Cs1 3.436(4) 2_645 ?
N4 C9 1.374(5) . ?
N4 C6 1.380(5) . ?
C4 C5 1.518(5) . ?
C4 Cs1 3.529(4) 2_645 ?
C5 C6 1.506(5) . ?
C5 C21 1.545(5) . ?
C5 C25 1.555(5) . ?
C6 C7 1.370(5) . ?
C7 C8 1.411(6) . ?
C8 C9 1.362(6) . ?
C9 C10 1.520(6) . ?
C10 C11 1.513(6) . ?
C10 C22 1.547(6) . ?
C10 C31 1.558(6) . ?
C11 C12 1.375(5) . ?
C12 C13 1.396(6) . ?
C13 C14 1.375(5) . ?
C14 C15 1.513(6) . ?
C15 C16 1.520(6) . ?
C15 C23 1.551(6) . ?
C15 C37 1.552(6) . ?
C16 C17 1.367(6) . ?
C17 C18 1.405(6) . ?
C18 C19 1.371(5) . ?
C19 C20 1.505(5) . ?
C20 C24 1.539(5) . ?
C20 C43 1.558(5) . ?
C25 C26 1.523(5) . ?
C26 C27 1.530(6) . ?
C27 C28 1.489(7) . ?
C28 C29 1.540(8) . ?
C29 C30 1.497(9) . ?
C31 C32 1.512(6) . ?
C32 C33 1.527(7) . ?
C33 C34 1.522(8) . ?
C34 C35 1.509(10) . ?
C35 C36 1.431(12) . ?
C37 C38 1.508(6) . ?
C38 C39 1.540(6) . ?
C39 C40 1.513(8) . ?
C40 C41 1.523(9) . ?
C41 C42 1.469(11) . ?
C43 C44 1.519(5) . ?
C44 C45 1.530(6) . ?
C45 C46 1.500(6) . ?
C46 C47 1.512(7) . ?
C47 C48 1.514(9) . ?
C49 C50 1.392(5) . ?
C49 C54 1.402(6) . ?
C50 C51 1.381(5) . ?
C51 C52 1.392(6) . ?
C52 C53 1.383(6) . ?
C53 C54 1.390(6) . ?

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
N3 Cs1 N4 59.86(8) . . ?
N3 Cs1 N2 59.51(8) . . ?
N4 Cs1 N2 89.65(7) . . ?
N3 Cs1 C2 113.60(8) . 2_655 ?
N4 Cs1 C2 120.19(8) . 2_655 ?
N2 Cs1 C2 142.29(8) . 2_655 ?
N3 Cs1 C3 113.62(8) . 2_655 ?
N4 Cs1 C3 142.62(8) . 2_655 ?
N2 Cs1 C3 119.94(8) . 2_655 ?
C2 Cs1 C3 23.90(9) 2_655 2_655 ?
N3 Cs1 N1 88.56(8) . . ?
N4 Cs1 N1 59.17(7) . . ?
N2 Cs1 N1 59.39(7) . . ?
C2 Cs1 N1 154.54(9) 2_655 . ?
C3 Cs1 N1 154.41(8) 2_655 . ?
N3 Cs1 C14 23.16(8) . . ?
N4 Cs1 C14 83.02(9) . . ?
N2 Cs1 C14 54.43(8) . . ?
C2 Cs1 C14 103.47(9) 2_655 . ?
C3 Cs1 C14 95.73(9) 2_655 . ?
N1 Cs1 C14 101.66(8) . . ?
N3 Cs1 C11 22.98(8) . . ?
N4 Cs1 C11 54.49(8) . . ?
N2 Cs1 C11 82.49(8) . . ?
C2 Cs1 C11 96.12(9) 2_655 . ?
C3 Cs1 C11 103.94(9) 2_655 . ?
N1 Cs1 C11 101.29(8) . . ?
C14 Cs1 C11 37.67(10) . . ?
N3 Cs1 C4 133.47(8) . 2_655 ?
N4 Cs1 C4 154.00(8) . 2_655 ?
N2 Cs1 C4 116.32(8) . 2_655 ?
C2 Cs1 C4 37.91(9) 2_655 2_655 ?
C3 Cs1 C4 22.69(9) 2_655 2_655 ?
N1 Cs1 C4 131.79(8) . 2_655 ?
C14 Cs1 C4 112.44(9) . 2_655 ?
C11 Cs1 C4 126.58(9) . 2_655 ?
N3 Cs1 C1 133.67(8) . 2_655 ?
N4 Cs1 C1 116.63(8) . 2_655 ?
N2 Cs1 C1 153.69(8) . 2_655 ?
C2 Cs1 C1 22.75(9) 2_655 2_655 ?
C3 Cs1 C1 37.77(9) 2_655 2_655 ?
N1 Cs1 C1 131.87(8) . 2_655 ?
C14 Cs1 C1 126.19(8) . 2_655 ?
C11 Cs1 C1 113.00(9) . 2_655 ?
C4 Cs1 C1 37.38(8) 2_655 2_655 ?
N3 Cs1 N1 149.18(7) . 2_655 ?
N4 Cs1 N1 133.71(7) . 2_655 ?
N2 Cs1 N1 133.36(7) . 2_655 ?
C2 Cs1 N1 36.84(8) 2_655 2_655 ?
C3 Cs1 N1 36.67(8) 2_655 2_655 ?
N1 Cs1 N1 122.25(3) . 2_655 ?
C14 Cs1 N1 132.26(8) . 2_655 ?
C11 Cs1 N1 132.85(8) . 2_655 ?
C4 Cs1 N1 22.31(8) 2_655 2_655 ?
C1 Cs1 N1 22.41(8) 2_655 2_655 ?
N3 Cs1 C4 101.29(8) . . ?
N4 Cs1 C4 54.04(8) . . ?
N2 Cs1 C4 81.85(8) . . ?
C2 Cs1 C4 133.43(9) 2_655 . ?
C3 Cs1 C4 144.70(9) 2_655 . ?
N1 Cs1 C4 22.45(8) . . ?
C14 Cs1 C4 119.36(8) . . ?
C11 Cs1 C4 106.41(9) . . ?
C4 Cs1 C4 124.77(2) 2_655 . ?
C1 Cs1 C4 111.72(9) 2_655 . ?
N1 Cs1 C4 108.04(8) 2_655 . ?
C4 N1 C1 110.1(3) . . ?
C4 N1 Cs1 84.49(19) . . ?
C1 N1 Cs1 84.69(19) . . ?
C4 N1 Cs1 76.53(19) . 2_645 ?
C1 N1 Cs1 76.63(19) . 2_645 ?
Cs1 N1 Cs1 146.66(10) . 2_645 ?
C2 C1 N1 107.2(3) . . ?
C2 C1 C20 131.3(4) . . ?
N1 C1 C20 121.5(3) . . ?
C2 C1 Cs1 74.6(2) . 2_645 ?
N1 C1 Cs1 81.0(2) . 2_645 ?
C20 C1 Cs1 111.1(2) . 2_645 ?
C2 C1 Cs1 87.3(2) . . ?
N1 C1 Cs1 72.77(19) . . ?
C20 C1 Cs1 106.0(2) . . ?
Cs1 C1 Cs1 141.97(11) 2_645 . ?
C16 N2 C19 110.0(3) . . ?
C16 N2 Cs1 89.5(2) . . ?
C19 N2 Cs1 91.0(2) . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 Cs1 82.6(2) . 2_645 ?
C3 C2 Cs1 78.1(2) . 2_645 ?
C1 C2 Cs1 71.4(2) . . ?
C3 C2 Cs1 78.7(2) . . ?
Cs1 C2 Cs1 137.77(12) 2_645 . ?
C11 N3 C14 110.4(3) . . ?
C11 N3 Cs1 85.8(2) . . ?
C14 N3 Cs1 85.1(2) . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 Cs1 82.5(2) . 2_645 ?
C2 C3 Cs1 78.0(2) . 2_645 ?
C4 C3 Cs1 71.6(2) . . ?
C2 C3 Cs1 79.6(2) . . ?
Cs1 C3 Cs1 138.23(12) 2_645 . ?
C9 N4 C6 110.2(3) . . ?
C9 N4 Cs1 90.0(2) . . ?
C6 N4 Cs1 90.7(2) . . ?
C3 C4 N1 107.2(3) . . ?
C3 C4 C5 131.0(4) . . ?
N1 C4 C5 121.9(3) . . ?
C3 C4 Cs1 74.8(2) . 2_645 ?
N1 C4 Cs1 81.2(2) . 2_645 ?
C5 C4 Cs1 111.0(2) . 2_645 ?
C3 C4 Cs1 87.1(2) . . ?
N1 C4 Cs1 73.05(19) . . ?
C5 C4 Cs1 105.8(2) . . ?
Cs1 C4 Cs1 142.44(11) 2_645 . ?
C6 C5 C4 110.5(3) . . ?
C6 C5 C21 108.2(3) . . ?
C4 C5 C21 108.3(3) . . ?
C6 C5 C25 110.0(3) . . ?
C4 C5 C25 109.4(3) . . ?
C21 C5 C25 110.4(3) . . ?
C7 C6 N4 106.6(3) . . ?
C7 C6 C5 131.6(4) . . ?
N4 C6 C5 121.8(3) . . ?
C7 C6 Cs1 95.6(2) . . ?
N4 C6 Cs1 67.02(19) . . ?
C5 C6 Cs1 103.6(2) . . ?
C6 C7 C8 108.0(4) . . ?
C9 C8 C7 108.2(4) . . ?
C8 C9 N4 107.1(4) . . ?
C8 C9 C10 131.1(4) . . ?
N4 C9 C10 121.8(3) . . ?
C8 C9 Cs1 96.0(3) . . ?
N4 C9 Cs1 67.75(19) . . ?
C10 C9 Cs1 101.7(2) . . ?
C11 C10 C9 110.7(3) . . ?
C11 C10 C22 108.9(3) . . ?
C9 C10 C22 107.7(4) . . ?
C11 C10 C31 111.6(3) . . ?
C9 C10 C31 108.3(3) . . ?
C22 C10 C31 109.5(3) . . ?
C12 C11 N3 106.3(4) . . ?
C12 C11 C10 129.6(4) . . ?
N3 C11 C10 124.0(3) . . ?
C12 C11 Cs1 87.7(3) . . ?
N3 C11 Cs1 71.2(2) . . ?
C10 C11 Cs1 106.7(2) . . ?
C11 C12 C13 108.6(4) . . ?
C11 C12 Cs1 70.7(2) . . ?
C13 C12 Cs1 79.2(2) . . ?
C14 C13 C12 108.3(4) . . ?
C14 C13 Cs1 70.1(2) . . ?
C12 C13 Cs1 79.2(2) . . ?
C13 C14 N3 106.4(4) . . ?
C13 C14 C15 129.9(4) . . ?
N3 C14 C15 123.7(3) . . ?
C13 C14 Cs1 88.3(2) . . ?
N3 C14 Cs1 71.8(2) . . ?
C15 C14 Cs1 107.0(2) . . ?
C14 C15 C16 110.5(3) . . ?
C14 C15 C23 108.6(3) . . ?
C16 C15 C23 108.1(3) . . ?
C14 C15 C37 111.5(3) . . ?
C16 C15 C37 108.7(3) . . ?
C23 C15 C37 109.4(3) . . ?
C17 C16 N2 107.2(4) . . ?
C17 C16 C15 131.0(4) . . ?
N2 C16 C15 121.8(3) . . ?
C17 C16 Cs1 95.9(3) . . ?
N2 C16 Cs1 68.27(19) . . ?
C15 C16 Cs1 101.5(2) . . ?
C16 C17 C18 108.0(4) . . ?
C19 C18 C17 108.1(4) . . ?
C18 C19 N2 106.7(3) . . ?
C18 C19 C20 131.2(4) . . ?
N2 C19 C20 122.1(3) . . ?
C18 C19 Cs1 95.4(2) . . ?
N2 C19 Cs1 66.88(19) . . ?
C20 C19 Cs1 103.7(2) . . ?
C19 C20 C1 110.3(3) . . ?
C19 C20 C24 109.2(3) . . ?
C1 C20 C24 107.5(3) . . ?
C19 C20 C43 110.2(3) . . ?
C1 C20 C43 109.6(3) . . ?
C24 C20 C43 110.1(3) . . ?
C26 C25 C5 114.3(3) . . ?
C25 C26 C27 114.7(4) . . ?
C28 C27 C26 115.0(4) . . ?
C27 C28 C29 113.3(5) . . ?
C30 C29 C28 112.6(6) . . ?
C32 C31 C10 116.0(4) . . ?
C31 C32 C33 113.0(4) . . ?
C34 C33 C32 113.7(5) . . ?
C35 C34 C33 115.6(6) . . ?
C36 C35 C34 115.7(7) . . ?
C38 C37 C15 115.6(4) . . ?
C37 C38 C39 112.0(4) . . ?
C40 C39 C38 114.0(5) . . ?
C39 C40 C41 114.3(6) . . ?
C42 C41 C40 113.2(7) . . ?
C44 C43 C20 114.3(3) . . ?
C43 C44 C45 114.7(3) . . ?
C46 C45 C44 115.5(4) . . ?
C45 C46 C47 113.7(4) . . ?
C46 C47 C48 113.0(6) . . ?
O1 C49 C50 122.0(3) . . ?
O1 C49 C54 121.1(3) . . ?
C50 C49 C54 116.9(4) . . ?
C51 C50 C49 122.3(4) . . ?
C50 C51 C52 120.0(4) . . ?
C53 C52 C51 118.9(4) . . ?
C52 C53 C54 120.6(4) . . ?
C53 C54 C49 121.2(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.337
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.141

# start Validation Reply Form
_vrf_PLAT973_622s                
;
PROBLEM: Check Calcd Positive Resid. Density on       Cs1       1.92 eA-3  
RESPONSE: There is some disorder in the structure
;
# end Validation Reply Form

####################################################################### 
# 
# 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_cmc21
_database_code_depnum_ccdc_archive 'CCDC 1890449'
_audit_update_record             
;
2019-01-11 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H89 Cs N4 O'
_chemical_formula_weight         991.24

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmc2(1)

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

_cell_length_a                   25.2455(18)
_cell_length_b                   17.5742(12)
_cell_length_c                   12.4359(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5517.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3522
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      24.99

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8886
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       single-crystal
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14501
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4390
_reflns_number_gt                3522
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
One of the hexyl chain was dissordered. The two terminal C atoms of this
chain were refined isotropically, and the corresponding C-C bond distances were
restrained with the DFIX command.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0816P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         4390
_refine_ls_number_parameters     301
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.028
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.5000 0.07611(2) 0.25898(4) 0.05206(18) Uani 1 2 d S . .
O1 O 0.5000 0.2079(3) -0.0107(4) 0.0421(12) Uani 1 2 d S . .
N1 N 0.5000 0.2619(4) 0.2139(6) 0.0487(16) Uani 1 2 d S . .
H1 H 0.5000 0.2629 0.1432 0.058 Uiso 1 2 calc SR . .
C1 C 0.4551(2) 0.2610(3) 0.2759(6) 0.0478(16) Uani 1 1 d . . .
N2 N 0.40637(17) 0.1551(2) 0.0982(4) 0.0429(10) Uani 1 1 d . . .
H2 H 0.4317 0.1760 0.0596 0.051 Uiso 1 1 calc R . .
C2 C 0.4714(3) 0.2551(4) 0.3809(5) 0.0601(17) Uani 1 1 d . . .
H2A H 0.4492 0.2516 0.4423 0.072 Uiso 1 1 calc R . .
N3 N 0.5000 0.0487(4) -0.0184(6) 0.0426(17) Uani 1 2 d S . .
H3 H 0.5000 0.0965 -0.0394 0.051 Uiso 1 2 calc SR . .
C3 C 0.3996(2) 0.2648(3) 0.2298(4) 0.0510(16) Uani 1 1 d . . .
C4 C 0.3830(2) 0.1877(3) 0.1889(5) 0.0448(13) Uani 1 1 d . . .
C5 C 0.3458(2) 0.1374(3) 0.2243(5) 0.0502(14) Uani 1 1 d . . .
H5 H 0.3233 0.1446 0.2846 0.060 Uiso 1 1 calc R . .
C6 C 0.3464(2) 0.0730(3) 0.1567(5) 0.0494(14) Uani 1 1 d . . .
H6 H 0.3248 0.0291 0.1642 0.059 Uiso 1 1 calc R . .
C7 C 0.3836(2) 0.0849(3) 0.0784(5) 0.0415(13) Uani 1 1 d . . .
C8 C 0.3999(2) 0.0369(3) -0.0161(5) 0.0467(13) Uani 1 1 d . . .
C9 C 0.45500(17) 0.0045(4) 0.0011(6) 0.0402(11) Uani 1 1 d . . .
C10 C 0.4720(3) -0.0652(3) 0.0351(5) 0.0494(15) Uani 1 1 d . . .
H10 H 0.4500 -0.1066 0.0554 0.059 Uiso 1 1 calc R . .
C11 C 0.3615(3) 0.2877(4) 0.3206(6) 0.0654(18) Uani 1 1 d . . .
H11A H 0.3252 0.2896 0.2926 0.098 Uiso 1 1 calc R . .
H11B H 0.3714 0.3380 0.3481 0.098 Uiso 1 1 calc R . .
H11C H 0.3635 0.2503 0.3788 0.098 Uiso 1 1 calc R . .
C12 C 0.3617(2) -0.0306(4) -0.0255(6) 0.0629(17) Uani 1 1 d . . .
H12A H 0.3642 -0.0619 0.0395 0.094 Uiso 1 1 calc R . .
H12B H 0.3712 -0.0612 -0.0884 0.094 Uiso 1 1 calc R . .
H12C H 0.3254 -0.0117 -0.0335 0.094 Uiso 1 1 calc R . .
C13 C 0.3976(3) 0.3242(3) 0.1374(6) 0.0585(16) Uani 1 1 d . . .
H13A H 0.4070 0.3745 0.1679 0.070 Uiso 1 1 calc R . .
H13B H 0.4253 0.3108 0.0845 0.070 Uiso 1 1 calc R . .
C14 C 0.3465(3) 0.3325(4) 0.0786(6) 0.0706(19) Uani 1 1 d . . .
H14A H 0.3181 0.3441 0.1310 0.085 Uiso 1 1 calc R . .
H14B H 0.3377 0.2835 0.0437 0.085 Uiso 1 1 calc R . .
C15 C 0.3475(4) 0.3940(6) -0.0056(9) 0.103(3) Uani 1 1 d . . .
H15A H 0.3571 0.4422 0.0307 0.123 Uiso 1 1 calc R . .
H15B H 0.3766 0.3819 -0.0562 0.123 Uiso 1 1 calc R . .
C16 C 0.3009(6) 0.4082(6) -0.0686(10) 0.128(5) Uani 1 1 d D . .
H16A H 0.2709 0.4036 -0.0176 0.154 Uiso 1 1 calc R . .
H16B H 0.2979 0.3642 -0.1179 0.154 Uiso 1 1 calc R . .
C19 C 0.3989(2) 0.0839(3) -0.1214(5) 0.0454(13) Uani 1 1 d . . .
H19A H 0.4271 0.1229 -0.1166 0.054 Uiso 1 1 calc R . .
H19B H 0.4084 0.0494 -0.1814 0.054 Uiso 1 1 calc R . .
C20 C 0.3475(3) 0.1239(4) -0.1508(6) 0.0573(15) Uani 1 1 d . . .
H20A H 0.3202 0.0856 -0.1690 0.069 Uiso 1 1 calc R . .
H20B H 0.3347 0.1537 -0.0884 0.069 Uiso 1 1 calc R . .
C33 C 0.5000 0.4344(6) -0.3469(11) 0.069(3) Uani 1 2 d S . .
C21 C 0.3560(2) 0.1764(4) -0.2455(9) 0.0706(16) Uani 1 1 d . . .
H21A H 0.3809 0.2168 -0.2228 0.085 Uiso 1 1 calc R . .
H21B H 0.3738 0.1468 -0.3028 0.085 Uiso 1 1 calc R . .
C22 C 0.3089(3) 0.2140(4) -0.2940(6) 0.0730(19) Uani 1 1 d . . .
H22A H 0.2902 0.2427 -0.2370 0.088 Uiso 1 1 calc R . .
H22B H 0.2844 0.1740 -0.3201 0.088 Uiso 1 1 calc R . .
C23 C 0.3206(4) 0.2674(6) -0.3856(8) 0.107(3) Uani 1 1 d . . .
H23A H 0.3445 0.3075 -0.3579 0.129 Uiso 1 1 calc R . .
H23B H 0.3407 0.2385 -0.4403 0.129 Uiso 1 1 calc R . .
C24 C 0.2767(4) 0.3053(6) -0.4406(9) 0.124(4) Uani 1 1 d . . .
H24A H 0.2908 0.3381 -0.4978 0.185 Uiso 1 1 calc R . .
H24B H 0.2569 0.3364 -0.3890 0.185 Uiso 1 1 calc R . .
H24C H 0.2532 0.2670 -0.4720 0.185 Uiso 1 1 calc R . .
C25 C 0.5000 0.2614(4) -0.0898(7) 0.0424(18) Uani 1 2 d S . .
C26 C 0.5000 0.2381(5) -0.2041(8) 0.058(3) Uani 1 2 d S . .
H26 H 0.5000 0.1858 -0.2233 0.069 Uiso 1 2 calc SR . .
C27 C 0.5000 0.2934(6) -0.2818(8) 0.068(3) Uani 1 2 d S . .
H27 H 0.5000 0.2783 -0.3552 0.082 Uiso 1 2 calc SR . .
C28 C 0.5000 0.3735(4) -0.2571(9) 0.048(2) Uani 1 2 d S . .
C29 C 0.5000 0.3950(7) -0.1491(10) 0.071(3) Uani 1 2 d S . .
H29 H 0.5000 0.4473 -0.1294 0.085 Uiso 1 2 calc SR . .
C30 C 0.5000 0.3381(5) -0.0703(9) 0.071(3) Uani 1 2 d S . .
H30 H 0.5000 0.3540 0.0027 0.085 Uiso 1 2 calc SR . .
C31 C 0.5000 0.5145(6) -0.2932(12) 0.088(4) Uani 1 2 d S . .
H31A H 0.4886 0.5527 -0.3458 0.132 Uiso 0.50 1 calc PR . .
H31B H 0.5358 0.5267 -0.2683 0.132 Uiso 0.50 1 calc PR . .
H31C H 0.4756 0.5145 -0.2319 0.132 Uiso 0.50 1 calc PR . .
C32 C 0.5489(4) 0.4243(4) -0.4157(8) 0.085(3) Uani 1 1 d . . .
H32A H 0.5524 0.3707 -0.4364 0.127 Uiso 1 1 calc R . .
H32B H 0.5803 0.4399 -0.3749 0.127 Uiso 1 1 calc R . .
H32C H 0.5458 0.4557 -0.4805 0.127 Uiso 1 1 calc R . .
C17 C 0.2879(8) 0.4793(11) -0.1386(19) 0.226(8) Uiso 1 1 d D . .
H17A H 0.2524 0.4741 -0.1717 0.271 Uiso 1 1 calc R . .
H17B H 0.2883 0.5259 -0.0939 0.271 Uiso 1 1 calc R . .
C18 C 0.3249(8) 0.4832(16) -0.214(2) 0.279(11) Uiso 1 1 d D . .
H18A H 0.3180 0.5270 -0.2608 0.418 Uiso 1 1 calc R . .
H18B H 0.3244 0.4364 -0.2570 0.418 Uiso 1 1 calc R . .
H18C H 0.3598 0.4890 -0.1802 0.418 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 N2 3.393(4) 3_655 ?
Cs1 C1 3.448(5) 3_655 ?
Cs1 C10 3.511(7) 2_655 ?
Cs1 C10 3.511(7) 4 ?
Cs1 C9 3.515(8) 2_655 ?
Cs1 C9 3.515(8) 4 ?
Cs1 N3 3.532(8) 2_655 ?
Cs1 C2 3.565(6) 3_655 ?
Cs1 C9 3.628(8) 3_655 ?
Cs1 C4 3.652(5) 3_655 ?
Cs1 C7 3.702(6) 3_655 ?
Cs1 C10 3.797(6) 3_655 ?
O1 C25 1.361(9) . ?
N1 C1 1.371(7) 3_655 ?
N1 C1 1.371(7) . ?
C1 C2 1.373(10) . ?
C1 C3 1.515(8) . ?
N2 C7 1.383(7) . ?
N2 C4 1.396(7) . ?
C2 C2 1.443(14) 3_655 ?
N3 C9 1.398(7) . ?
N3 C9 1.398(7) 3_655 ?
N3 Cs1 3.532(8) 2_654 ?
C3 C4 1.506(8) . ?
C3 C11 1.537(8) . ?
C3 C13 1.554(9) . ?
C4 C5 1.362(8) . ?
C5 C6 1.411(9) . ?
C6 C7 1.368(9) . ?
C7 C8 1.504(8) . ?
C8 C9 1.519(8) . ?
C8 C12 1.532(8) . ?
C8 C19 1.548(8) . ?
C9 C10 1.365(9) . ?
C9 Cs1 3.515(8) 2_654 ?
C10 C10 1.413(14) 3_655 ?
C10 Cs1 3.511(7) 2_654 ?
C13 C14 1.490(9) . ?
C14 C15 1.505(11) . ?
C15 C16 1.437(15) . ?
C16 C17 1.558(16) . ?
C19 C20 1.521(9) . ?
C20 C21 1.512(11) . ?
C33 C32 1.513(12) 3_655 ?
C33 C32 1.513(12) . ?
C33 C28 1.547(14) . ?
C33 C31 1.558(17) . ?
C21 C22 1.488(9) . ?
C22 C23 1.506(11) . ?
C23 C24 1.462(13) . ?
C25 C30 1.370(12) . ?
C25 C26 1.479(12) . ?
C26 C27 1.371(12) . ?
C27 C28 1.441(14) . ?
C28 C29 1.395(17) . ?
C29 C30 1.400(16) . ?
C17 C18 1.327(17) . ?

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
N2 Cs1 C1 54.63(14) 3_655 3_655 ?
N2 Cs1 C10 117.28(13) 3_655 2_655 ?
C1 Cs1 C10 85.74(16) 3_655 2_655 ?
N2 Cs1 C10 137.63(14) 3_655 4 ?
C1 Cs1 C10 93.32(16) 3_655 4 ?
C10 Cs1 C10 23.2(2) 2_655 4 ?
N2 Cs1 C9 116.37(11) 3_655 2_655 ?
C1 Cs1 C9 102.78(17) 3_655 2_655 ?
C10 Cs1 C9 22.40(14) 2_655 2_655 ?
C10 Cs1 C9 37.40(14) 4 2_655 ?
N2 Cs1 C9 153.45(11) 3_655 4 ?
C1 Cs1 C9 115.70(18) 3_655 4 ?
C10 Cs1 C9 37.40(14) 2_655 4 ?
C10 Cs1 C9 22.40(14) 4 4 ?
C9 Cs1 C9 37.71(15) 2_655 4 ?
N2 Cs1 N3 135.72(7) 3_655 2_655 ?
C1 Cs1 N3 122.51(17) 3_655 2_655 ?
C10 Cs1 N3 36.82(15) 2_655 2_655 ?
C10 Cs1 N3 36.82(15) 4 2_655 ?
C9 Cs1 N3 22.88(11) 2_655 2_655 ?
C9 Cs1 N3 22.88(11) 4 2_655 ?
N2 Cs1 C2 75.43(14) 3_655 3_655 ?
C1 Cs1 C2 22.51(17) 3_655 3_655 ?
C10 Cs1 C2 65.89(15) 2_655 3_655 ?
C10 Cs1 C2 70.91(16) 4 3_655 ?
C9 Cs1 C2 85.74(16) 2_655 3_655 ?
C9 Cs1 C2 93.24(17) 4 3_655 ?
N3 Cs1 C2 102.39(17) 2_655 3_655 ?
N2 Cs1 C9 53.35(13) 3_655 3_655 ?
C1 Cs1 C9 106.14(17) 3_655 3_655 ?
C10 Cs1 C9 141.50(14) 2_655 3_655 ?
C10 Cs1 C9 155.32(14) 4 3_655 ?
C9 Cs1 C9 121.07(8) 2_655 3_655 ?
C9 Cs1 C9 135.92(2) 4 3_655 ?
N3 Cs1 C9 118.52(16) 2_655 3_655 ?
C2 Cs1 C9 128.22(16) 3_655 3_655 ?
N2 Cs1 C4 22.48(11) 3_655 3_655 ?
C1 Cs1 C4 40.74(14) 3_655 3_655 ?
C10 Cs1 C4 95.72(14) 2_655 3_655 ?
C10 Cs1 C4 115.18(14) 4 3_655 ?
C9 Cs1 C4 99.16(12) 2_655 3_655 ?
C9 Cs1 C4 133.01(13) 4 3_655 ?
N3 Cs1 C4 121.37(10) 2_655 3_655 ?
C2 Cs1 C4 57.58(14) 3_655 3_655 ?
C9 Cs1 C4 73.87(13) 3_655 3_655 ?
N2 Cs1 C7 21.93(11) 3_655 3_655 ?
C1 Cs1 C7 74.72(14) 3_655 3_655 ?
C10 Cs1 C7 115.84(14) 2_655 3_655 ?
C10 Cs1 C7 139.06(15) 4 3_655 ?
C9 Cs1 C7 106.25(12) 2_655 3_655 ?
C9 Cs1 C7 142.46(12) 4 3_655 ?
N3 Cs1 C7 120.10(10) 2_655 3_655 ?
C2 Cs1 C7 93.46(14) 3_655 3_655 ?
C9 Cs1 C7 39.62(12) 3_655 3_655 ?
C4 Cs1 C7 35.96(12) 3_655 3_655 ?
N2 Cs1 C10 72.91(13) 3_655 3_655 ?
C1 Cs1 C10 126.86(16) 3_655 3_655 ?
C10 Cs1 C10 130.08(11) 2_655 3_655 ?
C10 Cs1 C10 135.96(7) 4 3_655 ?
C9 Cs1 C10 107.71(15) 2_655 3_655 ?
C9 Cs1 C10 115.12(14) 4 3_655 ?
N3 Cs1 C10 99.70(14) 2_655 3_655 ?
C2 Cs1 C10 148.33(16) 3_655 3_655 ?
C9 Cs1 C10 21.03(14) 3_655 3_655 ?
C4 Cs1 C10 91.48(14) 3_655 3_655 ?
C7 Cs1 C10 55.59(13) 3_655 3_655 ?
C1 N1 C1 111.6(8) 3_655 . ?
N1 C1 C2 106.7(6) . . ?
N1 C1 C3 123.5(6) . . ?
C2 C1 C3 129.8(6) . . ?
C7 N2 C4 109.5(4) . . ?
C1 C2 C2 107.5(4) . 3_655 ?
C9 N3 C9 108.7(7) . 3_655 ?
C9 N3 Cs1 77.9(4) . 2_654 ?
C9 N3 Cs1 77.9(4) 3_655 2_654 ?
C4 C3 C1 110.3(4) . . ?
C4 C3 C11 108.0(5) . . ?
C1 C3 C11 108.2(5) . . ?
C4 C3 C13 110.2(5) . . ?
C1 C3 C13 109.8(5) . . ?
C11 C3 C13 110.2(5) . . ?
C5 C4 N2 106.6(5) . . ?
C5 C4 C3 131.8(5) . . ?
N2 C4 C3 121.6(5) . . ?
C4 C5 C6 108.7(5) . . ?
C7 C6 C5 108.0(5) . . ?
C6 C7 N2 107.2(5) . . ?
C6 C7 C8 131.1(5) . . ?
N2 C7 C8 121.7(5) . . ?
C7 C8 C9 110.6(5) . . ?
C7 C8 C12 108.8(5) . . ?
C9 C8 C12 107.2(5) . . ?
C7 C8 C19 111.0(5) . . ?
C9 C8 C19 109.4(5) . . ?
C12 C8 C19 109.8(5) . . ?
C10 C9 N3 107.3(5) . . ?
C10 C9 C8 132.0(5) . . ?
N3 C9 C8 120.8(6) . . ?
C10 C9 Cs1 78.6(4) . 2_654 ?
N3 C9 Cs1 79.2(4) . 2_654 ?
C8 C9 Cs1 109.1(4) . 2_654 ?
C9 C10 C10 108.3(4) . 3_655 ?
C9 C10 Cs1 79.0(4) . 2_654 ?
C10 C10 Cs1 78.39(11) 3_655 2_654 ?
C14 C13 C3 117.2(6) . . ?
C13 C14 C15 113.4(7) . . ?
C16 C15 C14 119.3(9) . . ?
C15 C16 C17 128.0(13) . . ?
C20 C19 C8 117.6(5) . . ?
C21 C20 C19 110.4(5) . . ?
C32 C33 C32 109.4(12) 3_655 . ?
C32 C33 C28 109.1(5) 3_655 . ?
C32 C33 C28 109.1(5) . . ?
C32 C33 C31 110.4(6) 3_655 . ?
C32 C33 C31 110.4(6) . . ?
C28 C33 C31 108.4(10) . . ?
C22 C21 C20 118.3(6) . . ?
C21 C22 C23 115.2(7) . . ?
C24 C23 C22 119.3(8) . . ?
O1 C25 C30 123.5(8) . . ?
O1 C25 C26 120.2(6) . . ?
C30 C25 C26 116.3(8) . . ?
C27 C26 C25 118.7(8) . . ?
C26 C27 C28 122.8(9) . . ?
C29 C28 C27 118.1(9) . . ?
C29 C28 C33 120.5(8) . . ?
C27 C28 C33 121.4(9) . . ?
C28 C29 C30 118.7(10) . . ?
C25 C30 C29 125.4(11) . . ?
C18 C17 C16 106.8(19) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.080

# start Validation Reply Form
_vrf_PLAT201_c__frames_615_work_cmc21 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: Two of the hexyl chains are disordered
;
_vrf_PLAT220_c__frames_615_work_cmc21 
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.0 Ratio 
RESPONSE: Two of the hexyl chains are disordered
;
_vrf_PLAT360_c__frames_615_work_cmc21 
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C17      - C18      .       1.33 Ang.  
RESPONSE: Two of the hexyl chains are disordered
;
# end Validation Reply Form



####################################################################### 
# 
# 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_614s
_database_code_depnum_ccdc_archive 'CCDC 1890450'
_audit_update_record             
;
2019-01-11 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H49 Cl4 Cs N4 O'
_chemical_formula_weight         852.52

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.9046(3)
_cell_length_b                   30.6871(8)
_cell_length_c                   11.9028(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.0100(10)
_cell_angle_gamma                90.00
_cell_volume                     3880.80(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8058
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      28.30

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7345
_exptl_absorpt_correction_T_max  0.8840
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       single-crystal
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26750
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         28.30
_reflns_number_total             9630
_reflns_number_gt                8058
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0458P)²+4.1767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9630
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.529174(18) 0.193732(6) 0.623745(14) 0.03648(7) Uani 1 1 d . . .
Cl1 Cl 0.22773(9) 0.12450(3) -0.10551(9) 0.0635(3) Uani 1 1 d . . .
O1 O 0.55664(16) 0.12816(6) 0.33048(14) 0.0253(3) Uani 1 1 d . . .
N1 N 0.32827(19) 0.14743(7) 0.40214(18) 0.0258(4) Uani 1 1 d . . .
H1 H 0.3862 0.1384 0.3667 0.031 Uiso 1 1 calc R . .
C1 C 0.2835(2) 0.12363(9) 0.4830(2) 0.0265(5) Uani 1 1 d . . .
Cl2 Cl 0.18710(12) 0.01064(3) 0.09168(9) 0.0705(3) Uani 1 1 d . . .
N2 N 0.56997(19) 0.08900(7) 0.55613(17) 0.0242(4) Uani 1 1 d . . .
H2 H 0.5704 0.0912 0.4825 0.029 Uiso 1 1 calc R . .
C2 C 0.1958(3) 0.14910(10) 0.5180(2) 0.0351(6) Uani 1 1 d . . .
H2A H 0.1492 0.1413 0.5734 0.042 Uiso 1 1 calc R . .
Cl3 Cl 0.95028(10) 0.02370(3) 0.30347(8) 0.0563(2) Uani 1 1 d . . .
N3 N 0.77184(19) 0.16183(7) 0.49562(17) 0.0237(4) Uani 1 1 d . . .
H3 H 0.7122 0.1496 0.4428 0.028 Uiso 1 1 calc R . .
C3 C 0.1867(3) 0.18911(10) 0.4571(3) 0.0355(6) Uani 1 1 d . . .
H3A H 0.1333 0.2129 0.4647 0.043 Uiso 1 1 calc R . .
Cl4 Cl 0.94892(13) 0.13873(4) 0.10058(12) 0.0870(4) Uani 1 1 d . . .
N4 N 0.53476(19) 0.22017(7) 0.33618(17) 0.0240(4) Uani 1 1 d . . .
H4 H 0.5394 0.1939 0.3075 0.029 Uiso 1 1 calc R . .
C4 C 0.2693(2) 0.18736(9) 0.3848(2) 0.0275(5) Uani 1 1 d . . .
C5 C 0.2963(2) 0.22050(9) 0.2992(2) 0.0289(5) Uani 1 1 d . . .
C6 C 0.1963(3) 0.25649(10) 0.2849(3) 0.0412(7) Uani 1 1 d . . .
H6A H 0.2021 0.2713 0.3589 0.062 Uiso 1 1 calc R . .
H6B H 0.1124 0.2436 0.2593 0.062 Uiso 1 1 calc R . .
H6C H 0.2104 0.2776 0.2273 0.062 Uiso 1 1 calc R . .
C7 C 0.2886(3) 0.19835(10) 0.1808(2) 0.0371(6) Uani 1 1 d . . .
H7A H 0.3033 0.2201 0.1250 0.056 Uiso 1 1 calc R . .
H7B H 0.2050 0.1855 0.1535 0.056 Uiso 1 1 calc R . .
H7C H 0.3527 0.1755 0.1889 0.056 Uiso 1 1 calc R . .
C8 C 0.4244(2) 0.24108(8) 0.3427(2) 0.0258(5) Uani 1 1 d . . .
C9 C 0.4579(3) 0.28097(9) 0.3927(2) 0.0305(5) Uani 1 1 d . . .
H9 H 0.4014 0.3026 0.4081 0.037 Uiso 1 1 calc R . .
C10 C 0.5906(3) 0.28439(8) 0.4173(2) 0.0296(5) Uani 1 1 d . . .
H10 H 0.6391 0.3085 0.4523 0.035 Uiso 1 1 calc R . .
C11 C 0.6367(2) 0.24644(8) 0.3813(2) 0.0241(5) Uani 1 1 d . . .
C12 C 0.7714(2) 0.23276(8) 0.3867(2) 0.0251(5) Uani 1 1 d . . .
C13 C 0.7837(3) 0.20884(9) 0.2757(2) 0.0319(6) Uani 1 1 d . . .
H13A H 0.8722 0.2015 0.2806 0.048 Uiso 1 1 calc R . .
H13B H 0.7534 0.2278 0.2090 0.048 Uiso 1 1 calc R . .
H13C H 0.7334 0.1821 0.2671 0.048 Uiso 1 1 calc R . .
C14 C 0.8539(3) 0.27382(9) 0.4007(3) 0.0354(6) Uani 1 1 d . . .
H14A H 0.8484 0.2889 0.4719 0.053 Uiso 1 1 calc R . .
H14B H 0.8244 0.2932 0.3347 0.053 Uiso 1 1 calc R . .
H14C H 0.9415 0.2655 0.4043 0.053 Uiso 1 1 calc R . .
C15 C 0.8178(2) 0.20343(8) 0.4895(2) 0.0239(5) Uani 1 1 d . . .
C16 C 0.9073(2) 0.21049(9) 0.5885(2) 0.0300(5) Uani 1 1 d . . .
H16 H 0.9542 0.2365 0.6085 0.036 Uiso 1 1 calc R . .
C17 C 0.9178(2) 0.17208(9) 0.6556(2) 0.0299(5) Uani 1 1 d . . .
H17 H 0.9734 0.1677 0.7286 0.036 Uiso 1 1 calc R . .
C18 C 0.8336(2) 0.14221(8) 0.5970(2) 0.0250(5) Uani 1 1 d . . .
C19 C 0.8073(2) 0.09583(8) 0.6261(2) 0.0260(5) Uani 1 1 d . . .
C20 C 0.9020(3) 0.08275(10) 0.7375(2) 0.0354(6) Uani 1 1 d . . .
H20A H 0.9878 0.0849 0.7253 0.053 Uiso 1 1 calc R . .
H20B H 0.8855 0.0527 0.7578 0.053 Uiso 1 1 calc R . .
H20C H 0.8931 0.1023 0.8002 0.053 Uiso 1 1 calc R . .
C21 C 0.8265(3) 0.06569(9) 0.5284(2) 0.0317(6) Uani 1 1 d . . .
H21A H 0.7679 0.0739 0.4564 0.048 Uiso 1 1 calc R . .
H21B H 0.8107 0.0354 0.5475 0.048 Uiso 1 1 calc R . .
H21C H 0.9131 0.0685 0.5190 0.048 Uiso 1 1 calc R . .
C22 C 0.6756(2) 0.09124(8) 0.6457(2) 0.0264(5) Uani 1 1 d . . .
C23 C 0.6349(3) 0.08689(10) 0.7461(2) 0.0335(6) Uani 1 1 d . . .
H23 H 0.6865 0.0872 0.8219 0.040 Uiso 1 1 calc R . .
C24 C 0.5021(3) 0.08175(10) 0.7168(2) 0.0335(6) Uani 1 1 d . . .
H24 H 0.4492 0.0782 0.7696 0.040 Uiso 1 1 calc R . .
C25 C 0.4637(2) 0.08286(8) 0.5993(2) 0.0256(5) Uani 1 1 d . . .
C26 C 0.3333(2) 0.07883(9) 0.5212(2) 0.0274(5) Uani 1 1 d . . .
C27 C 0.2457(3) 0.05735(10) 0.5904(3) 0.0352(6) Uani 1 1 d . . .
H27A H 0.2425 0.0754 0.6576 0.053 Uiso 1 1 calc R . .
H27B H 0.2780 0.0284 0.6163 0.053 Uiso 1 1 calc R . .
H27C H 0.1609 0.0546 0.5414 0.053 Uiso 1 1 calc R . .
C28 C 0.3370(3) 0.04983(9) 0.4165(2) 0.0338(6) Uani 1 1 d . . .
H28A H 0.2512 0.0455 0.3707 0.051 Uiso 1 1 calc R . .
H28B H 0.3742 0.0216 0.4432 0.051 Uiso 1 1 calc R . .
H28C H 0.3880 0.0640 0.3689 0.051 Uiso 1 1 calc R . .
C29 C 0.5643(2) 0.10493(8) 0.2376(2) 0.0235(5) Uani 1 1 d . . .
C30 C 0.5590(2) 0.12481(9) 0.1302(2) 0.0281(5) Uani 1 1 d . . .
H30 H 0.5498 0.1556 0.1235 0.034 Uiso 1 1 calc R . .
C31 C 0.5670(3) 0.10058(9) 0.0337(2) 0.0325(6) Uani 1 1 d . . .
H31 H 0.5639 0.1150 -0.0375 0.039 Uiso 1 1 calc R . .
C32 C 0.5794(3) 0.05578(9) 0.0396(2) 0.0351(6) Uani 1 1 d . . .
H32 H 0.5847 0.0393 -0.0267 0.042 Uiso 1 1 calc R . .
C33 C 0.5841(3) 0.03531(9) 0.1446(2) 0.0337(6) Uani 1 1 d . . .
H33 H 0.5923 0.0045 0.1499 0.040 Uiso 1 1 calc R . .
C34 C 0.5769(2) 0.05928(8) 0.2420(2) 0.0288(5) Uani 1 1 d . . .
H34 H 0.5805 0.0446 0.3129 0.035 Uiso 1 1 calc R . .
C35 C 0.2357(4) 0.08633(15) 0.0155(4) 0.0721(12) Uani 1 1 d . . .
H35A H 0.3246 0.0809 0.0545 0.087 Uiso 1 1 calc R . .
H35B H 0.1920 0.0989 0.0725 0.087 Uiso 1 1 calc R . .
C36 C 0.1771(5) 0.04687(16) -0.0293(4) 0.0820(14) Uani 1 1 d . . .
H36A H 0.2208 0.0341 -0.0860 0.098 Uiso 1 1 calc R . .
H36B H 0.0880 0.0521 -0.0680 0.098 Uiso 1 1 calc R . .
C37 C 0.9845(7) 0.0972(3) 0.2341(6) 0.146(3) Uani 1 1 d . . .
H37A H 1.0733 0.0875 0.2548 0.175 Uiso 1 1 calc R . .
H37B H 0.9582 0.1085 0.3029 0.175 Uiso 1 1 calc R . .
C38 C 0.9115(5) 0.0689(2) 0.1811(6) 0.123(3) Uani 1 1 d . . .
H38A H 0.9343 0.0596 0.1088 0.147 Uiso 1 1 calc R . .
H38B H 0.8223 0.0782 0.1649 0.147 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 C10 3.472(3) 4_566 ?
Cs1 C11 3.539(2) 4_566 ?
Cs1 C9 3.546(3) 4_566 ?
Cs1 N4 3.648(2) 4_566 ?
Cs1 C8 3.666(2) 4_566 ?
Cl1 C35 1.844(5) . ?
O1 C29 1.333(3) . ?
N1 C4 1.378(3) . ?
N1 C1 1.382(3) . ?
C1 C2 1.370(4) . ?
C1 C26 1.510(4) . ?
Cl2 C36 1.803(5) . ?
N2 C25 1.382(3) . ?
N2 C22 1.384(3) . ?
C2 C3 1.418(4) . ?
Cl3 C38 1.987(8) . ?
N3 C15 1.380(3) . ?
N3 C18 1.381(3) . ?
C3 C4 1.380(4) . ?
Cl4 C37 2.006(9) . ?
N4 C11 1.381(3) . ?
N4 C8 1.381(3) . ?
N4 Cs1 3.648(2) 4_565 ?
C4 C5 1.515(4) . ?
C5 C8 1.515(4) . ?
C5 C6 1.534(4) . ?
C5 C7 1.550(4) . ?
C8 C9 1.374(4) . ?
C8 Cs1 3.666(2) 4_565 ?
C9 C10 1.415(4) . ?
C9 Cs1 3.546(3) 4_565 ?
C10 C11 1.375(3) . ?
C10 Cs1 3.472(3) 4_565 ?
C11 C12 1.514(3) . ?
C11 Cs1 3.539(2) 4_565 ?
C12 C15 1.512(3) . ?
C12 C14 1.535(3) . ?
C12 C13 1.543(4) . ?
C15 C16 1.367(4) . ?
C16 C17 1.414(4) . ?
C17 C18 1.372(4) . ?
C18 C19 1.507(4) . ?
C19 C22 1.512(3) . ?
C19 C21 1.537(4) . ?
C19 C20 1.539(3) . ?
C22 C23 1.372(4) . ?
C23 C24 1.420(4) . ?
C24 C25 1.368(4) . ?
C25 C26 1.518(3) . ?
C26 C28 1.540(4) . ?
C26 C27 1.542(3) . ?
C29 C30 1.407(3) . ?
C29 C34 1.408(3) . ?
C30 C31 1.387(3) . ?
C31 C32 1.382(4) . ?
C32 C33 1.389(4) . ?
C33 C34 1.390(4) . ?
C35 C36 1.417(6) . ?
C37 C38 1.250(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Cs1 C11 22.59(6) 4_566 4_566 ?
C10 Cs1 C9 23.23(6) 4_566 4_566 ?
C11 Cs1 C9 37.04(6) 4_566 4_566 ?
C10 Cs1 N4 36.20(5) 4_566 4_566 ?
C11 Cs1 N4 22.08(5) 4_566 4_566 ?
C9 Cs1 N4 35.77(5) 4_566 4_566 ?
C10 Cs1 C8 36.82(6) 4_566 4_566 ?
C11 Cs1 C8 36.55(6) 4_566 4_566 ?
C9 Cs1 C8 21.89(6) 4_566 4_566 ?
N4 Cs1 C8 21.76(5) 4_566 4_566 ?
C4 N1 C1 110.4(2) . . ?
C2 C1 N1 106.9(2) . . ?
C2 C1 C26 131.0(2) . . ?
N1 C1 C26 122.1(2) . . ?
C25 N2 C22 110.0(2) . . ?
C1 C2 C3 108.2(2) . . ?
C15 N3 C18 109.8(2) . . ?
C4 C3 C2 107.7(2) . . ?
C11 N4 C8 110.0(2) . . ?
C11 N4 Cs1 74.51(13) . 4_565 ?
C8 N4 Cs1 79.83(13) . 4_565 ?
N1 C4 C3 106.8(2) . . ?
N1 C4 C5 122.9(2) . . ?
C3 C4 C5 130.3(2) . . ?
C8 C5 C4 110.7(2) . . ?
C8 C5 C6 108.4(2) . . ?
C4 C5 C6 108.5(2) . . ?
C8 C5 C7 110.5(2) . . ?
C4 C5 C7 109.8(2) . . ?
C6 C5 C7 108.9(2) . . ?
C9 C8 N4 106.8(2) . . ?
C9 C8 C5 130.8(2) . . ?
N4 C8 C5 122.4(2) . . ?
C9 C8 Cs1 74.16(15) . 4_565 ?
N4 C8 Cs1 78.41(13) . 4_565 ?
C5 C8 Cs1 113.31(15) . 4_565 ?
C8 C9 C10 108.4(2) . . ?
C8 C9 Cs1 83.96(15) . 4_565 ?
C10 C9 Cs1 75.43(15) . 4_565 ?
C11 C10 C9 107.6(2) . . ?
C11 C10 Cs1 81.46(15) . 4_565 ?
C9 C10 Cs1 81.33(15) . 4_565 ?
C10 C11 N4 107.3(2) . . ?
C10 C11 C12 129.8(2) . . ?
N4 C11 C12 122.9(2) . . ?
C10 C11 Cs1 75.95(15) . 4_565 ?
N4 C11 Cs1 83.41(13) . 4_565 ?
C12 C11 Cs1 108.04(14) . 4_565 ?
C15 C12 C11 110.12(19) . . ?
C15 C12 C14 108.6(2) . . ?
C11 C12 C14 108.4(2) . . ?
C15 C12 C13 109.4(2) . . ?
C11 C12 C13 111.5(2) . . ?
C14 C12 C13 108.7(2) . . ?
C16 C15 N3 107.4(2) . . ?
C16 C15 C12 130.3(2) . . ?
N3 C15 C12 122.3(2) . . ?
C15 C16 C17 107.8(2) . . ?
C18 C17 C16 108.0(2) . . ?
C17 C18 N3 107.0(2) . . ?
C17 C18 C19 130.9(2) . . ?
N3 C18 C19 122.1(2) . . ?
C18 C19 C22 111.1(2) . . ?
C18 C19 C21 109.2(2) . . ?
C22 C19 C21 110.9(2) . . ?
C18 C19 C20 108.6(2) . . ?
C22 C19 C20 108.7(2) . . ?
C21 C19 C20 108.4(2) . . ?
C23 C22 N2 106.8(2) . . ?
C23 C22 C19 130.4(2) . . ?
N2 C22 C19 122.7(2) . . ?
C22 C23 C24 108.0(2) . . ?
C25 C24 C23 108.0(2) . . ?
C24 C25 N2 107.1(2) . . ?
C24 C25 C26 130.7(2) . . ?
N2 C25 C26 122.1(2) . . ?
C1 C26 C25 109.5(2) . . ?
C1 C26 C28 110.8(2) . . ?
C25 C26 C28 110.5(2) . . ?
C1 C26 C27 109.0(2) . . ?
C25 C26 C27 108.4(2) . . ?
C28 C26 C27 108.5(2) . . ?
O1 C29 C30 121.6(2) . . ?
O1 C29 C34 121.7(2) . . ?
C30 C29 C34 116.7(2) . . ?
C31 C30 C29 121.5(3) . . ?
C32 C31 C30 121.0(3) . . ?
C31 C32 C33 118.6(2) . . ?
C32 C33 C34 120.9(3) . . ?
C33 C34 C29 121.3(2) . . ?
C36 C35 Cl1 108.1(3) . . ?
C35 C36 Cl2 106.6(3) . . ?
C38 C37 Cl4 93.1(6) . . ?
C37 C38 Cl3 96.2(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.079


# start Validation Reply Form
_vrf_PLAT360_614s                
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C37      - C38      .       1.25 Ang.  
RESPONSE: Solvent molecule included in the crystal is disordered
;
# end Validation Reply Form


