# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1862818'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H77 N25 O23'
_chemical_formula_weight         1396.37

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   12.598(3)
_cell_length_b                   15.562(3)
_cell_length_c                   31.223(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.517(4)
_cell_angle_gamma                90.00
_cell_volume                     6037(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8011
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.68

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2944
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9581
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            35938
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11880
_reflns_number_gt                7959
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1602P)²+10.2436P] 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         11880
_refine_ls_number_parameters     901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0920
_refine_ls_wR_factor_ref         0.2899
_refine_ls_wR_factor_gt          0.2523
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O12 O 0.6641(2) 0.44283(17) 0.24754(9) 0.0376(6) Uani 1 1 d . . .
O11 O 0.5598(3) 0.87454(18) 0.24992(10) 0.0434(7) Uani 1 1 d . . .
O10 O 0.4299(2) 0.37716(18) 0.28310(10) 0.0450(7) Uani 1 1 d . . .
O9 O 0.1839(3) 0.68468(18) 0.20198(11) 0.0473(8) Uani 1 1 d . . .
O8 O 0.2295(3) 0.83010(19) 0.38704(11) 0.0484(8) Uani 1 1 d . . .
O7 O 0.4674(3) 0.91497(19) 0.35715(10) 0.0466(7) Uani 1 1 d . . .
O6 O 0.3224(3) 0.3962(2) 0.38351(10) 0.0484(8) Uani 1 1 d . . .
O5 O 0.4199(3) 0.75893(19) 0.16869(11) 0.0464(7) Uani 1 1 d . . .
O4 O 0.4584(3) 0.5062(2) 0.45213(10) 0.0466(7) Uani 1 1 d . . .
O3 O 0.0718(3) 0.71961(19) 0.30946(10) 0.0511(8) Uani 1 1 d . . .
O2 O 0.8204(3) 0.55135(19) 0.32044(11) 0.0522(8) Uani 1 1 d . . .
N24 N 0.2553(3) 0.4243(2) 0.26250(11) 0.0350(7) Uani 1 1 d . . .
O1 O 0.6933(3) 0.5795(2) 0.42019(12) 0.0543(8) Uani 1 1 d . . .
N23 N 0.7880(3) 0.6472(2) 0.26351(11) 0.0355(7) Uani 1 1 d . . .
N22 N 0.3700(3) 0.4403(2) 0.21641(11) 0.0339(7) Uani 1 1 d . . .
N21 N 0.1609(3) 0.5521(2) 0.23246(11) 0.0342(7) Uani 1 1 d . . .
N20 N 0.6945(3) 0.8241(2) 0.30290(11) 0.0356(7) Uani 1 1 d . . .
N19 N 0.4343(3) 0.6128(2) 0.16075(11) 0.0336(7) Uani 1 1 d . . .
N18 N 0.5334(3) 0.4857(2) 0.19102(11) 0.0338(7) Uani 1 1 d . . .
N17 N 0.2687(3) 0.5625(2) 0.18307(11) 0.0355(7) Uani 1 1 d . . .
N16 N 0.1880(3) 0.4440(2) 0.33009(11) 0.0357(8) Uani 1 1 d . . .
N15 N 0.6834(3) 0.5625(2) 0.20619(11) 0.0327(7) Uani 1 1 d . . .
N14 N 0.0943(3) 0.5741(2) 0.30033(11) 0.0355(8) Uani 1 1 d . . .
N13 N 0.5219(3) 0.8328(2) 0.41844(11) 0.0365(8) Uani 1 1 d . . .
N12 N 0.6847(3) 0.7744(2) 0.23566(11) 0.0347(7) Uani 1 1 d . . .
N11 N 0.7261(3) 0.7162(2) 0.39724(11) 0.0393(8) Uani 1 1 d . . .
N10 N 0.5836(3) 0.6905(2) 0.17771(11) 0.0339(7) Uani 1 1 d . . .
N9 N 0.7982(3) 0.6967(2) 0.33060(11) 0.0379(8) Uani 1 1 d . . .
N8 N 0.6330(3) 0.8483(2) 0.37116(11) 0.0383(8) Uani 1 1 d . . .
N7 N 0.0982(3) 0.6252(2) 0.36680(11) 0.0386(8) Uani 1 1 d . . .
N6 N 0.2991(3) 0.5755(2) 0.45715(11) 0.0377(8) Uani 1 1 d . . .
N5 N 0.2111(3) 0.7042(2) 0.42437(11) 0.0364(8) Uani 1 1 d . . .
N4 N 0.3595(3) 0.7812(2) 0.44229(11) 0.0379(8) Uani 1 1 d . . .
N3 N 0.6121(3) 0.6997(2) 0.44356(12) 0.0415(8) Uani 1 1 d . . .
N2 N 0.1981(3) 0.4983(2) 0.39625(11) 0.0387(8) Uani 1 1 d . . .
N1 N 0.4524(3) 0.6492(2) 0.46924(11) 0.0392(8) Uani 1 1 d . . .
N25 N 0.5110(3) 0.4875(2) 0.36789(13) 0.0504(10) Uani 1 1 d . . .
H25A H 0.5618 0.4552 0.3617 0.060 Uiso 1 1 calc R . .
H25B H 0.4804 0.4754 0.3898 0.060 Uiso 1 1 calc R . .
C44 C 0.1912(3) 0.4638(2) 0.22552(12) 0.0297(8) Uani 1 1 d . . .
H44A H 0.1283 0.4286 0.2142 0.036 Uiso 1 1 calc R . .
C43 C 0.3599(3) 0.4107(2) 0.25665(13) 0.0323(8) Uani 1 1 d . . .
C42 C 0.4589(3) 0.4158(2) 0.19535(15) 0.0374(9) Uani 1 1 d . . .
H42A H 0.4307 0.3937 0.1667 0.045 Uiso 1 1 calc R . .
H42B H 0.4982 0.3697 0.2118 0.045 Uiso 1 1 calc R . .
C41 C 0.6294(3) 0.4928(2) 0.21825(12) 0.0291(8) Uani 1 1 d . . .
C40 C 0.6377(3) 0.8292(2) 0.26148(13) 0.0339(9) Uani 1 1 d . . .
C39 C 0.2077(3) 0.3846(2) 0.29642(13) 0.0351(9) Uani 1 1 d . . .
H39A H 0.2550 0.3393 0.3096 0.042 Uiso 1 1 calc R . .
H39B H 0.1400 0.3583 0.2836 0.042 Uiso 1 1 calc R . .
C38 C 0.5189(3) 0.5508(2) 0.15697(12) 0.0324(8) Uani 1 1 d . . .
C37 C 0.6251(3) 0.6065(2) 0.16829(12) 0.0312(8) Uani 1 1 d . . .
C36 C 0.5331(3) 0.8696(2) 0.37986(13) 0.0350(9) Uani 1 1 d . . .
C35 C 0.2689(3) 0.4714(2) 0.19248(13) 0.0318(8) Uani 1 1 d . . .
H35A H 0.2448 0.4372 0.1663 0.038 Uiso 1 1 calc R . .
C34 C 0.7924(3) 0.7742(2) 0.30469(13) 0.0335(8) Uani 1 1 d . . .
H34A H 0.8565 0.8100 0.3129 0.040 Uiso 1 1 calc R . .
C33 C 0.7847(3) 0.7398(2) 0.25763(13) 0.0334(8) Uani 1 1 d . . .
H33A H 0.8453 0.7598 0.2443 0.040 Uiso 1 1 calc R . .
C32 C 0.4087(3) 0.5709(3) 0.45887(12) 0.0361(9) Uani 1 1 d . . .
C31 C 0.6979(3) 0.8034(3) 0.40689(13) 0.0358(9) Uani 1 1 d . . .
H31A H 0.7614 0.8370 0.4194 0.043 Uiso 1 1 calc R . .
C30 C 0.2029(3) 0.6079(2) 0.20548(13) 0.0330(8) Uani 1 1 d . . .
C29 C 0.0990(3) 0.5336(2) 0.37342(13) 0.0347(9) Uani 1 1 d . . .
H29A H 0.0373 0.5152 0.3866 0.042 Uiso 1 1 calc R . .
C28 C 0.0925(3) 0.4970(2) 0.32682(13) 0.0332(8) Uani 1 1 d . . .
H28A H 0.0268 0.4634 0.3180 0.040 Uiso 1 1 calc R . .
C50 C 0.4764(3) 0.5632(3) 0.34102(13) 0.0368(9) Uani 1 1 d . . .
C27 C 0.7890(3) 0.5857(2) 0.22901(13) 0.0347(9) Uani 1 1 d . . .
H27A H 0.8252 0.5340 0.2411 0.042 Uiso 1 1 calc R . .
H27B H 0.8307 0.6092 0.2083 0.042 Uiso 1 1 calc R . .
C26 C 0.4735(3) 0.6937(3) 0.16948(13) 0.0336(8) Uani 1 1 d . . .
C25 C 0.0878(3) 0.6474(2) 0.32405(13) 0.0353(9) Uani 1 1 d . . .
C24 C 0.6472(3) 0.7661(2) 0.18953(13) 0.0347(9) Uani 1 1 d . . .
H24A H 0.6047 0.8163 0.1795 0.042 Uiso 1 1 calc R . .
H24B H 0.7091 0.7651 0.1747 0.042 Uiso 1 1 calc R . .
C23 C 0.6775(4) 0.8850(2) 0.33593(13) 0.0368(9) Uani 1 1 d . . .
H23A H 0.7458 0.9117 0.3475 0.044 Uiso 1 1 calc R . .
H23B H 0.6295 0.9298 0.3226 0.044 Uiso 1 1 calc R . .
C22 C 0.2439(3) 0.4418(3) 0.37118(13) 0.0375(9) Uani 1 1 d . . .
C21 C 0.0714(3) 0.5735(3) 0.25340(12) 0.0352(9) Uani 1 1 d . . .
H21A H 0.0140 0.5325 0.2442 0.042 Uiso 1 1 calc R . .
H21B H 0.0451 0.6298 0.2435 0.042 Uiso 1 1 calc R . .
C20 C 0.2627(3) 0.7767(3) 0.41487(13) 0.0360(9) Uani 1 1 d . . .
C19 C 0.8024(3) 0.6243(3) 0.30619(14) 0.0367(9) Uani 1 1 d . . .
C18 C 0.8196(3) 0.6972(3) 0.37738(13) 0.0401(9) Uani 1 1 d . . .
H18A H 0.8748 0.7397 0.3870 0.048 Uiso 1 1 calc R . .
H18B H 0.8477 0.6415 0.3875 0.048 Uiso 1 1 calc R . .
C17 C 0.2631(3) 0.6626(3) 0.46389(13) 0.0353(9) Uani 1 1 d . . .
C16 C 0.3190(3) 0.5985(3) 0.14916(13) 0.0381(9) Uani 1 1 d . . .
H16A H 0.2846 0.6529 0.1404 0.046 Uiso 1 1 calc R . .
H16B H 0.3063 0.5604 0.1243 0.046 Uiso 1 1 calc R . .
C15 C 0.1027(3) 0.6863(3) 0.40174(14) 0.0376(9) Uani 1 1 d . . .
H15A H 0.0601 0.6646 0.4226 0.045 Uiso 1 1 calc R . .
H15B H 0.0703 0.7397 0.3901 0.045 Uiso 1 1 calc R . .
C14 C 0.6193(3) 0.7920(3) 0.43942(13) 0.0370(9) Uani 1 1 d . . .
H14A H 0.6469 0.8191 0.4674 0.044 Uiso 1 1 calc R . .
C13 C 0.3723(3) 0.7142(3) 0.47544(13) 0.0361(9) Uani 1 1 d . . .
C12 C 0.4326(4) 0.8527(3) 0.44061(15) 0.0401(9) Uani 1 1 d . . .
H12A H 0.3926 0.9006 0.4260 0.048 Uiso 1 1 calc R . .
H12B H 0.4608 0.8707 0.4700 0.048 Uiso 1 1 calc R . .
C11 C 0.2310(4) 0.5034(3) 0.44289(13) 0.0398(9) Uani 1 1 d . . .
H11A H 0.1671 0.5066 0.4564 0.048 Uiso 1 1 calc R . .
H11B H 0.2688 0.4509 0.4529 0.048 Uiso 1 1 calc R . .
C10 C 0.6781(3) 0.6572(3) 0.42027(14) 0.0409(10) Uani 1 1 d . . .
C9 C 0.6877(4) 0.6111(3) 0.13047(15) 0.0440(10) Uani 1 1 d . . .
H9A H 0.7462 0.6520 0.1373 0.053 Uiso 1 1 calc R . .
H9B H 0.7187 0.5553 0.1264 0.053 Uiso 1 1 calc R . .
C49 C 0.5270(4) 0.5799(3) 0.30654(16) 0.0495(11) Uani 1 1 d . . .
H49A H 0.5823 0.5447 0.3004 0.059 Uiso 1 1 calc R . .
C8 C 0.5676(4) 0.6596(3) 0.47816(15) 0.0466(11) Uani 1 1 d . . .
H8A H 0.5863 0.6939 0.5043 0.056 Uiso 1 1 calc R . .
H8B H 0.6006 0.6035 0.4839 0.056 Uiso 1 1 calc R . .
C48 C 0.3943(4) 0.6140(3) 0.35034(16) 0.0508(12) Uani 1 1 d . . .
H48A H 0.3608 0.6015 0.3740 0.061 Uiso 1 1 calc R . .
C7 C 0.1970(4) 0.6666(3) 0.50086(15) 0.0507(11) Uani 1 1 d . . .
H7A H 0.1698 0.7245 0.5029 0.061 Uiso 1 1 calc R . .
H7B H 0.1357 0.6283 0.4943 0.061 Uiso 1 1 calc R . .
C47 C 0.4112(4) 0.7026(3) 0.28935(17) 0.0553(13) Uani 1 1 d . . .
H47A H 0.3890 0.7495 0.2717 0.066 Uiso 1 1 calc R . .
C6 C 0.3891(5) 0.7513(3) 0.52143(15) 0.0529(12) Uani 1 1 d . . .
H6A H 0.4613 0.7744 0.5286 0.063 Uiso 1 1 calc R . .
H6B H 0.3386 0.7978 0.5228 0.063 Uiso 1 1 calc R . .
C5 C 0.5085(4) 0.5119(3) 0.11182(15) 0.0516(12) Uani 1 1 d . . .
H5A H 0.4396 0.4830 0.1048 0.062 Uiso 1 1 calc R . .
H5B H 0.5647 0.4695 0.1114 0.062 Uiso 1 1 calc R . .
C46 C 0.4937(5) 0.6512(3) 0.28077(17) 0.0592(14) Uani 1 1 d . . .
H46A H 0.5279 0.6641 0.2574 0.071 Uiso 1 1 calc R . .
C45 C 0.3619(4) 0.6840(3) 0.32429(18) 0.0564(13) Uani 1 1 d . . .
H45A H 0.3063 0.7188 0.3304 0.068 Uiso 1 1 calc R . .
C4 C 0.6156(5) 0.6383(3) 0.08858(16) 0.0585(14) Uani 1 1 d . . .
H4A H 0.5925 0.6972 0.0915 0.070 Uiso 1 1 calc R . .
H4B H 0.6568 0.6365 0.0649 0.070 Uiso 1 1 calc R . .
C3 C 0.5172(5) 0.5813(4) 0.07741(17) 0.0663(15) Uani 1 1 d . . .
H3A H 0.5193 0.5535 0.0498 0.080 Uiso 1 1 calc R . .
H3B H 0.4532 0.6170 0.0740 0.080 Uiso 1 1 calc R . .
C2 C 0.3729(5) 0.6829(4) 0.55391(17) 0.0652(15) Uani 1 1 d . . .
H2A H 0.3822 0.7083 0.5827 0.078 Uiso 1 1 calc R . .
H2B H 0.4274 0.6389 0.5540 0.078 Uiso 1 1 calc R . .
C1 C 0.2624(5) 0.6416(4) 0.54409(17) 0.0676(16) Uani 1 1 d . . .
H1A H 0.2712 0.5797 0.5448 0.081 Uiso 1 1 calc R . .
H1B H 0.2222 0.6571 0.5669 0.081 Uiso 1 1 calc R . .
O1WA O 0.8339(12) 0.0832(13) 0.5221(3) 0.180(8) Uani 0.60 1 d P A 1
O1WB O 0.8003(16) -0.011(2) 0.4940(11) 0.232(17) Uani 0.40 1 d P B 2
O2W O 1.0407(6) 0.1485(4) 0.53929(18) 0.126(2) Uani 1 1 d . . .
O3W O 1.1265(4) 0.2936(3) 0.49677(15) 0.0884(14) Uani 1 1 d . . .
O4W O 0.5241(8) 1.0886(5) 0.3753(4) 0.229(6) Uani 1 1 d . . .
O5W O 0.8622(7) 0.4358(6) 0.3850(3) 0.168(3) Uani 1 1 d . . .
O6W O 0.3643(8) 0.0824(5) 0.4563(2) 0.160(3) Uani 1 1 d . . .
O7W O 1.0344(7) 0.3469(4) 0.4065(2) 0.149(3) Uani 1 1 d . . .
O8W O 1.0595(4) 0.4532(4) 0.53462(16) 0.0957(15) Uani 1 1 d . . .
O9W O 0.5500(4) 1.2303(3) 0.32389(16) 0.0859(13) Uani 1 1 d . . .
O10W O 0.651(2) 1.0108(8) 0.4542(4) 0.281(15) Uani 0.50 1 d P . .
O11W O 0.6955(18) 0.7603(6) 0.5727(5) 0.284(16) Uani 0.50 1 d P . .
O12W O 0.6677(4) 0.3917(3) 0.33630(15) 0.0949(17) 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
O12 C41 1.225(5) . ?
O11 C40 1.214(5) . ?
O10 C43 1.221(5) . ?
O9 C30 1.219(5) . ?
O8 C20 1.225(5) . ?
O7 C36 1.223(5) . ?
O6 C22 1.226(5) . ?
O5 C26 1.217(5) . ?
O4 C32 1.222(5) . ?
O3 C25 1.217(5) . ?
O2 C19 1.226(5) . ?
N24 C43 1.377(5) . ?
N24 C44 1.433(5) . ?
N24 C39 1.439(5) . ?
O1 C10 1.225(5) . ?
N23 C19 1.362(5) . ?
N23 C27 1.443(5) . ?
N23 C33 1.451(5) . ?
N22 C43 1.364(5) . ?
N22 C42 1.441(5) . ?
N22 C35 1.449(5) . ?
N21 C30 1.375(5) . ?
N21 C21 1.433(5) . ?
N21 C44 1.452(5) . ?
N20 C40 1.373(5) . ?
N20 C23 1.442(5) . ?
N20 C34 1.451(5) . ?
N19 C26 1.364(5) . ?
N19 C16 1.454(5) . ?
N19 C38 1.457(5) . ?
N18 C41 1.362(5) . ?
N18 C42 1.458(5) . ?
N18 C38 1.458(5) . ?
N17 C30 1.368(5) . ?
N17 C16 1.435(5) . ?
N17 C35 1.447(5) . ?
N16 C22 1.358(5) . ?
N16 C28 1.448(5) . ?
N16 C39 1.452(5) . ?
N15 C41 1.367(5) . ?
N15 C27 1.447(5) . ?
N15 C37 1.456(5) . ?
N14 C25 1.370(5) . ?
N14 C21 1.446(5) . ?
N14 C28 1.460(5) . ?
N13 C36 1.362(5) . ?
N13 C14 1.440(5) . ?
N13 C12 1.448(5) . ?
N12 C40 1.372(5) . ?
N12 C33 1.436(5) . ?
N12 C24 1.445(5) . ?
N11 C10 1.366(5) . ?
N11 C31 1.448(5) . ?
N11 C18 1.449(5) . ?
N10 C26 1.369(5) . ?
N10 C24 1.438(5) . ?
N10 C37 1.455(5) . ?
N9 C19 1.366(5) . ?
N9 C18 1.441(5) . ?
N9 C34 1.447(5) . ?
N8 C36 1.371(5) . ?
N8 C23 1.434(5) . ?
N8 C31 1.449(5) . ?
N7 C25 1.364(5) . ?
N7 C29 1.439(5) . ?
N7 C15 1.441(5) . ?
N6 C32 1.374(5) . ?
N6 C11 1.439(5) . ?
N6 C17 1.456(5) . ?
N5 C20 1.359(5) . ?
N5 C17 1.451(5) . ?
N5 C15 1.457(5) . ?
N4 C20 1.371(5) . ?
N4 C12 1.450(5) . ?
N4 C13 1.459(5) . ?
N3 C10 1.362(6) . ?
N3 C8 1.439(5) . ?
N3 C14 1.446(5) . ?
N2 C22 1.367(5) . ?
N2 C29 1.440(5) . ?
N2 C11 1.449(5) . ?
N1 C32 1.354(5) . ?
N1 C8 1.442(5) . ?
N1 C13 1.464(5) . ?
N25 C50 1.470(5) . ?
N25 H25A 0.8600 . ?
N25 H25B 0.8600 . ?
C44 C35 1.540(5) . ?
C44 H44A 0.9800 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C38 C5 1.520(6) . ?
C38 C37 1.585(5) . ?
C37 C9 1.526(6) . ?
C35 H35A 0.9800 . ?
C34 C33 1.552(6) . ?
C34 H34A 0.9800 . ?
C33 H33A 0.9800 . ?
C31 C14 1.542(6) . ?
C31 H31A 0.9800 . ?
C29 C28 1.552(6) . ?
C29 H29A 0.9800 . ?
C28 H28A 0.9800 . ?
C50 C49 1.364(6) . ?
C50 C48 1.371(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 C7 1.532(6) . ?
C17 C13 1.582(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 H14A 0.9800 . ?
C13 C6 1.530(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 C4 1.524(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C49 C46 1.394(7) . ?
C49 H49A 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C48 C45 1.380(7) . ?
C48 H48A 0.9300 . ?
C7 C1 1.512(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C47 C45 1.372(7) . ?
C47 C46 1.373(7) . ?
C47 H47A 0.9300 . ?
C6 C2 1.507(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 C3 1.540(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C46 H46A 0.9300 . ?
C45 H45A 0.9300 . ?
C4 C3 1.518(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 C1 1.518(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

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
C43 N24 C44 112.5(3) . . ?
C43 N24 C39 123.8(3) . . ?
C44 N24 C39 121.9(3) . . ?
C19 N23 C27 122.7(3) . . ?
C19 N23 C33 112.4(3) . . ?
C27 N23 C33 124.6(3) . . ?
C43 N22 C42 122.0(3) . . ?
C43 N22 C35 112.3(3) . . ?
C42 N22 C35 122.4(3) . . ?
C30 N21 C21 123.0(3) . . ?
C30 N21 C44 111.7(3) . . ?
C21 N21 C44 122.2(3) . . ?
C40 N20 C23 121.3(3) . . ?
C40 N20 C34 112.0(3) . . ?
C23 N20 C34 123.4(3) . . ?
C26 N19 C16 120.3(3) . . ?
C26 N19 C38 112.4(3) . . ?
C16 N19 C38 126.4(3) . . ?
C41 N18 C42 121.4(3) . . ?
C41 N18 C38 112.9(3) . . ?
C42 N18 C38 125.5(3) . . ?
C30 N17 C16 123.7(3) . . ?
C30 N17 C35 112.6(3) . . ?
C16 N17 C35 123.1(3) . . ?
C22 N16 C28 112.1(3) . . ?
C22 N16 C39 122.9(3) . . ?
C28 N16 C39 123.4(3) . . ?
C41 N15 C27 121.4(3) . . ?
C41 N15 C37 113.0(3) . . ?
C27 N15 C37 125.6(3) . . ?
C25 N14 C21 122.2(3) . . ?
C25 N14 C28 111.7(3) . . ?
C21 N14 C28 123.3(3) . . ?
C36 N13 C14 112.4(3) . . ?
C36 N13 C12 122.4(3) . . ?
C14 N13 C12 123.2(3) . . ?
C40 N12 C33 112.5(3) . . ?
C40 N12 C24 122.6(3) . . ?
C33 N12 C24 123.9(3) . . ?
C10 N11 C31 112.0(3) . . ?
C10 N11 C18 123.4(4) . . ?
C31 N11 C18 121.6(3) . . ?
C26 N10 C24 121.5(3) . . ?
C26 N10 C37 112.5(3) . . ?
C24 N10 C37 125.6(3) . . ?
C19 N9 C18 123.5(3) . . ?
C19 N9 C34 112.2(3) . . ?
C18 N9 C34 123.0(3) . . ?
C36 N8 C23 122.9(3) . . ?
C36 N8 C31 112.6(3) . . ?
C23 N8 C31 122.7(4) . . ?
C25 N7 C29 112.9(3) . . ?
C25 N7 C15 124.0(3) . . ?
C29 N7 C15 123.1(3) . . ?
C32 N6 C11 121.0(4) . . ?
C32 N6 C17 112.2(3) . . ?
C11 N6 C17 125.9(4) . . ?
C20 N5 C17 113.0(3) . . ?
C20 N5 C15 119.8(3) . . ?
C17 N5 C15 125.6(3) . . ?
C20 N4 C12 121.4(3) . . ?
C20 N4 C13 112.9(3) . . ?
C12 N4 C13 125.3(3) . . ?
C10 N3 C8 122.5(4) . . ?
C10 N3 C14 112.4(3) . . ?
C8 N3 C14 122.4(4) . . ?
C22 N2 C29 112.1(3) . . ?
C22 N2 C11 122.2(4) . . ?
C29 N2 C11 123.9(3) . . ?
C32 N1 C8 120.3(4) . . ?
C32 N1 C13 113.1(3) . . ?
C8 N1 C13 126.2(4) . . ?
C50 N25 H25A 120.0 . . ?
C50 N25 H25B 120.0 . . ?
H25A N25 H25B 120.0 . . ?
N24 C44 N21 114.4(3) . . ?
N24 C44 C35 103.7(3) . . ?
N21 C44 C35 103.8(3) . . ?
N24 C44 H44A 111.5 . . ?
N21 C44 H44A 111.5 . . ?
C35 C44 H44A 111.5 . . ?
O10 C43 N22 126.9(4) . . ?
O10 C43 N24 125.2(4) . . ?
N22 C43 N24 107.9(3) . . ?
N22 C42 N18 114.0(3) . . ?
N22 C42 H42A 108.7 . . ?
N18 C42 H42A 108.7 . . ?
N22 C42 H42B 108.7 . . ?
N18 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
O12 C41 N18 125.8(3) . . ?
O12 C41 N15 125.2(4) . . ?
N18 C41 N15 108.9(3) . . ?
O11 C40 N12 126.3(4) . . ?
O11 C40 N20 125.7(4) . . ?
N12 C40 N20 108.0(3) . . ?
N24 C39 N16 113.7(3) . . ?
N24 C39 H39A 108.8 . . ?
N16 C39 H39A 108.8 . . ?
N24 C39 H39B 108.8 . . ?
N16 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
N19 C38 N18 114.0(3) . . ?
N19 C38 C5 112.7(3) . . ?
N18 C38 C5 112.4(3) . . ?
N19 C38 C37 102.8(3) . . ?
N18 C38 C37 102.6(3) . . ?
C5 C38 C37 111.4(3) . . ?
N10 C37 N15 114.1(3) . . ?
N10 C37 C9 111.3(3) . . ?
N15 C37 C9 113.3(3) . . ?
N10 C37 C38 102.6(3) . . ?
N15 C37 C38 102.6(3) . . ?
C9 C37 C38 112.2(3) . . ?
O7 C36 N13 126.6(4) . . ?
O7 C36 N8 125.5(4) . . ?
N13 C36 N8 107.9(3) . . ?
N17 C35 N22 113.8(3) . . ?
N17 C35 C44 103.4(3) . . ?
N22 C35 C44 103.3(3) . . ?
N17 C35 H35A 111.9 . . ?
N22 C35 H35A 111.9 . . ?
C44 C35 H35A 111.9 . . ?
N9 C34 N20 115.6(3) . . ?
N9 C34 C33 103.4(3) . . ?
N20 C34 C33 103.2(3) . . ?
N9 C34 H34A 111.3 . . ?
N20 C34 H34A 111.3 . . ?
C33 C34 H34A 111.3 . . ?
N12 C33 N23 115.9(3) . . ?
N12 C33 C34 103.6(3) . . ?
N23 C33 C34 103.1(3) . . ?
N12 C33 H33A 111.2 . . ?
N23 C33 H33A 111.2 . . ?
C34 C33 H33A 111.2 . . ?
O4 C32 N1 125.6(4) . . ?
O4 C32 N6 125.2(4) . . ?
N1 C32 N6 109.2(3) . . ?
N11 C31 N8 114.7(3) . . ?
N11 C31 C14 103.6(3) . . ?
N8 C31 C14 102.7(3) . . ?
N11 C31 H31A 111.7 . . ?
N8 C31 H31A 111.7 . . ?
C14 C31 H31A 111.7 . . ?
O9 C30 N17 126.0(4) . . ?
O9 C30 N21 125.7(4) . . ?
N17 C30 N21 108.3(3) . . ?
N7 C29 N2 115.7(3) . . ?
N7 C29 C28 103.4(3) . . ?
N2 C29 C28 103.3(3) . . ?
N7 C29 H29A 111.3 . . ?
N2 C29 H29A 111.3 . . ?
C28 C29 H29A 111.3 . . ?
N16 C28 N14 114.6(3) . . ?
N16 C28 C29 103.2(3) . . ?
N14 C28 C29 103.0(3) . . ?
N16 C28 H28A 111.8 . . ?
N14 C28 H28A 111.8 . . ?
C29 C28 H28A 111.8 . . ?
C49 C50 C48 121.7(4) . . ?
C49 C50 N25 118.0(4) . . ?
C48 C50 N25 120.3(4) . . ?
N23 C27 N15 114.3(3) . . ?
N23 C27 H27A 108.7 . . ?
N15 C27 H27A 108.7 . . ?
N23 C27 H27B 108.7 . . ?
N15 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
O5 C26 N19 125.8(4) . . ?
O5 C26 N10 125.2(4) . . ?
N19 C26 N10 109.0(3) . . ?
O3 C25 N7 125.7(4) . . ?
O3 C25 N14 126.0(4) . . ?
N7 C25 N14 108.2(3) . . ?
N10 C24 N12 113.9(3) . . ?
N10 C24 H24A 108.8 . . ?
N12 C24 H24A 108.8 . . ?
N10 C24 H24B 108.8 . . ?
N12 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
N8 C23 N20 114.2(3) . . ?
N8 C23 H23A 108.7 . . ?
N20 C23 H23A 108.7 . . ?
N8 C23 H23B 108.7 . . ?
N20 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
O6 C22 N16 125.2(4) . . ?
O6 C22 N2 126.0(4) . . ?
N16 C22 N2 108.8(4) . . ?
N21 C21 N14 115.0(3) . . ?
N21 C21 H21A 108.5 . . ?
N14 C21 H21A 108.5 . . ?
N21 C21 H21B 108.5 . . ?
N14 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
O8 C20 N5 126.7(4) . . ?
O8 C20 N4 125.0(4) . . ?
N5 C20 N4 108.3(3) . . ?
O2 C19 N23 125.8(4) . . ?
O2 C19 N9 125.6(4) . . ?
N23 C19 N9 108.5(3) . . ?
N9 C18 N11 114.0(3) . . ?
N9 C18 H18A 108.8 . . ?
N11 C18 H18A 108.8 . . ?
N9 C18 H18B 108.8 . . ?
N11 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N5 C17 N6 113.6(3) . . ?
N5 C17 C7 113.4(4) . . ?
N6 C17 C7 111.6(3) . . ?
N5 C17 C13 102.8(3) . . ?
N6 C17 C13 103.0(3) . . ?
C7 C17 C13 111.6(3) . . ?
N17 C16 N19 114.9(3) . . ?
N17 C16 H16A 108.6 . . ?
N19 C16 H16A 108.5 . . ?
N17 C16 H16B 108.5 . . ?
N19 C16 H16B 108.6 . . ?
H16A C16 H16B 107.5 . . ?
N7 C15 N5 114.3(3) . . ?
N7 C15 H15A 108.7 . . ?
N5 C15 H15A 108.7 . . ?
N7 C15 H15B 108.7 . . ?
N5 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N13 C14 N3 114.7(3) . . ?
N13 C14 C31 104.0(3) . . ?
N3 C14 C31 103.3(3) . . ?
N13 C14 H14A 111.4 . . ?
N3 C14 H14A 111.4 . . ?
C31 C14 H14A 111.4 . . ?
N4 C13 N1 113.5(3) . . ?
N4 C13 C6 112.2(3) . . ?
N1 C13 C6 113.2(4) . . ?
N4 C13 C17 102.2(3) . . ?
N1 C13 C17 102.2(3) . . ?
C6 C13 C17 112.6(4) . . ?
N13 C12 N4 113.7(3) . . ?
N13 C12 H12A 108.8 . . ?
N4 C12 H12A 108.8 . . ?
N13 C12 H12B 108.8 . . ?
N4 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N6 C11 N2 114.2(3) . . ?
N6 C11 H11A 108.7 . . ?
N2 C11 H11A 108.7 . . ?
N6 C11 H11B 108.7 . . ?
N2 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O1 C10 N3 126.1(4) . . ?
O1 C10 N11 125.4(4) . . ?
N3 C10 N11 108.5(4) . . ?
C4 C9 C37 111.5(4) . . ?
C4 C9 H9A 109.3 . . ?
C37 C9 H9A 109.3 . . ?
C4 C9 H9B 109.3 . . ?
C37 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C50 C49 C46 118.1(4) . . ?
C50 C49 H49A 120.9 . . ?
C46 C49 H49A 120.9 . . ?
N3 C8 N1 114.1(3) . . ?
N3 C8 H8A 108.7 . . ?
N1 C8 H8A 108.7 . . ?
N3 C8 H8B 108.7 . . ?
N1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C50 C48 C45 119.4(4) . . ?
C50 C48 H48A 120.3 . . ?
C45 C48 H48A 120.3 . . ?
C1 C7 C17 112.2(4) . . ?
C1 C7 H7A 109.2 . . ?
C17 C7 H7A 109.2 . . ?
C1 C7 H7B 109.2 . . ?
C17 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C45 C47 C46 119.3(4) . . ?
C45 C47 H47A 120.4 . . ?
C46 C47 H47A 120.4 . . ?
C2 C6 C13 110.6(4) . . ?
C2 C6 H6A 109.5 . . ?
C13 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C13 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C38 C5 C3 111.3(4) . . ?
C38 C5 H5A 109.4 . . ?
C3 C5 H5A 109.4 . . ?
C38 C5 H5B 109.4 . . ?
C3 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C47 C46 C49 121.1(4) . . ?
C47 C46 H46A 119.4 . . ?
C49 C46 H46A 119.4 . . ?
C47 C45 C48 120.4(5) . . ?
C47 C45 H45A 119.8 . . ?
C48 C45 H45A 119.8 . . ?
C3 C4 C9 112.5(4) . . ?
C3 C4 H4A 109.1 . . ?
C9 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C9 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C4 C3 C5 113.5(4) . . ?
C4 C3 H3A 108.9 . . ?
C5 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C5 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C6 C2 C1 112.6(5) . . ?
C6 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C6 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C7 C1 C2 114.7(4) . . ?
C7 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
C7 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1862819'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H73 N25 O20'
_chemical_formula_weight         1356.34

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   12.697(3)
_cell_length_b                   16.573(4)
_cell_length_c                   14.450(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.088(3)
_cell_angle_gamma                90.00
_cell_volume                     3002.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3826
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      23.71

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1428
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9632
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            17002
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9666
_reflns_number_gt                7312
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1723P)²+1.7646P] 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   0.0(19)
_refine_ls_number_reflns         9666
_refine_ls_number_parameters     866
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2525
_refine_ls_wR_factor_gt          0.2270
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.127
_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
N24 N 0.4583(4) 0.3997(3) 0.7830(3) 0.0375(11) Uani 1 1 d . . .
N23 N 0.8811(4) 0.0155(3) 0.8877(3) 0.0369(11) Uani 1 1 d . . .
N22 N 0.6404(4) 0.2637(3) 1.2417(3) 0.0361(11) Uani 1 1 d . . .
N21 N 0.3967(4) 0.3162(3) 0.9827(3) 0.0385(11) Uani 1 1 d . . .
C37 C 0.6981(5) 0.2640(4) 0.5981(4) 0.0360(13) Uani 1 1 d . . .
C35 C 0.6794(5) 0.1866(4) 1.2394(4) 0.0332(12) Uani 1 1 d . . .
N17 N 0.5920(4) 0.2591(3) 0.5676(3) 0.0385(11) Uani 1 1 d . . .
C44 C 0.8570(4) 0.0469(4) 1.1192(4) 0.0348(12) Uani 1 1 d . . .
N18 N 0.8914(3) 0.3061(3) 1.2342(3) 0.0357(10) Uani 1 1 d . . .
N16 N 0.9236(4) 0.0466(3) 1.0526(3) 0.0373(11) Uani 1 1 d . . .
N15 N 0.9802(4) 0.1354(3) 0.8580(3) 0.0380(11) Uani 1 1 d . . .
N14 N 0.8976(4) 0.1023(3) 1.1873(3) 0.0347(10) Uani 1 1 d . . .
C43 C 0.8436(4) 0.3697(4) 1.1842(4) 0.0348(12) Uani 1 1 d . . .
N13 N 0.5058(4) 0.4292(3) 0.9477(3) 0.0372(11) Uani 1 1 d . . .
N12 N 0.7877(4) 0.1892(3) 1.2673(3) 0.0349(10) Uani 1 1 d . . .
N11 N 0.4813(4) 0.3424(3) 0.6498(3) 0.0427(12) Uani 1 1 d . . .
N10 N 0.5984(4) 0.4229(3) 1.0897(3) 0.0353(10) Uani 1 1 d . . .
C42 C 0.3781(5) 0.3131(4) 0.6630(4) 0.0411(14) Uani 1 1 d . . .
H42A H 0.3223 0.3280 0.6109 0.049 Uiso 1 1 calc R . .
O1 O 0.6789(3) 0.4762(3) 0.9701(3) 0.0439(10) Uani 1 1 d . . .
O2 O 0.4050(4) 0.1945(3) 1.0612(3) 0.0544(12) Uani 1 1 d . . .
O3 O 0.6045(4) 0.4342(3) 0.7170(3) 0.0473(11) Uani 1 1 d . . .
O4 O 0.7487(4) 0.3261(3) 0.6164(3) 0.0471(11) Uani 1 1 d . . .
O5 O 0.7777(3) 0.0055(3) 1.1179(3) 0.0472(11) Uani 1 1 d . . .
O6 O 0.3204(4) 0.1496(3) 0.8013(3) 0.0491(11) Uani 1 1 d . . .
O7 O 0.9627(4) 0.2594(3) 0.7838(4) 0.0575(12) Uani 1 1 d . . .
O8 O 0.7207(3) -0.0521(3) 0.8569(3) 0.0483(11) Uani 1 1 d . . .
O9 O 0.8844(3) 0.4116(3) 1.1299(3) 0.0424(10) Uani 1 1 d . . .
O10 O 1.0343(4) 0.3009(3) 1.0332(3) 0.0469(10) Uani 1 1 d . . .
O11 O 0.6271(4) 0.1266(3) 1.2189(3) 0.0437(10) Uani 1 1 d . . .
O12 O 0.4963(4) 0.0262(3) 0.6984(3) 0.0494(11) Uani 1 1 d . . .
O1W O 0.2249(3) 0.3039(3) 0.4288(2) 0.0437(10) Uani 1 1 d . . .
O2W O 0.2601(6) 0.1224(8) 1.1673(7) 0.137(4) Uani 1 1 d . . .
O3W O 0.7756(7) 0.5243(7) 0.6893(7) 0.142(4) Uani 1 1 d . . .
O4W O 0.1200(5) 0.0999(7) 0.6964(6) 0.123(3) Uani 1 1 d . . .
O5W O 0.9201(10) 0.4241(5) 0.7760(7) 0.145(4) Uani 1 1 d . . .
O6W O 0.7292(7) -0.2147(7) 0.7727(8) 0.139(4) Uani 1 1 d . . .
O7W O 0.9973(15) 0.0564(10) 0.5138(11) 0.214(7) Uani 1 1 d . . .
O8W O 0.1335(9) 0.1352(8) 0.4370(12) 0.196(7) Uani 1 1 d . . .
N9 N 0.6392(4) 0.0689(3) 0.6314(3) 0.0389(11) Uani 1 1 d . . .
N8 N 0.3480(4) 0.2856(3) 0.8172(3) 0.0399(12) Uani 1 1 d . . .
N7 N 0.7404(4) 0.1883(3) 0.5979(3) 0.0390(11) Uani 1 1 d . . .
N6 N 1.0318(4) 0.1619(3) 1.0230(3) 0.0390(11) Uani 1 1 d . . .
N5 N 0.3760(4) 0.2269(3) 0.6849(3) 0.0398(11) Uani 1 1 d . . .
C41 C 0.5249(4) 0.3952(4) 0.7173(4) 0.0333(12) Uani 1 1 d . . .
C40 C 0.4957(4) 0.3928(4) 1.1023(4) 0.0338(12) Uani 1 1 d . . .
H40A H 0.4641 0.4259 1.1469 0.041 Uiso 1 1 calc R . .
N4 N 0.4920(4) 0.1427(3) 0.6096(3) 0.0381(11) Uani 1 1 d . . .
C39 C 0.9983(5) 0.2808(4) 1.2236(4) 0.0395(14) Uani 1 1 d . . .
H39A H 1.0373 0.3274 1.2067 0.047 Uiso 1 1 calc R . .
H39B H 1.0344 0.2613 1.2836 0.047 Uiso 1 1 calc R . .
N3 N 0.8841(4) 0.1431(3) 0.7157(3) 0.0388(11) Uani 1 1 d . . .
N2 N 0.7900(4) 0.0214(3) 0.7446(3) 0.0402(11) Uani 1 1 d . . .
N1 N 0.7457(4) 0.3811(3) 1.2077(3) 0.0342(10) Uani 1 1 d . . .
C38 C 1.0255(5) 0.2353(4) 1.0664(4) 0.0404(14) Uani 1 1 d . . .
N19 N 1.0023(4) 0.2188(3) 1.1546(3) 0.0391(11) Uani 1 1 d . . .
C36 C 0.5387(5) 0.0744(4) 0.6511(4) 0.0390(13) Uani 1 1 d . . .
N20 N 0.4929(4) 0.3090(3) 1.1250(3) 0.0380(11) Uani 1 1 d . . .
C34 C 0.9436(5) 0.1871(4) 0.7859(4) 0.0381(13) Uani 1 1 d . . .
C33 C 0.4278(5) 0.2646(4) 1.0557(4) 0.0385(13) Uani 1 1 d . . .
C32 C 0.6007(5) 0.4451(4) 0.9982(4) 0.0367(13) Uani 1 1 d . . .
C31 C 0.5259(4) 0.2783(4) 1.2179(4) 0.0376(13) Uani 1 1 d . . .
H31A H 0.4884 0.2282 1.2245 0.045 Uiso 1 1 calc R . .
H31B H 0.5049 0.3165 1.2625 0.045 Uiso 1 1 calc R . .
C30 C 0.8891(5) 0.0576(4) 0.7337(4) 0.0381(13) Uani 1 1 d . . .
H30A H 0.9244 0.0285 0.6881 0.046 Uiso 1 1 calc R . .
C29 C 0.5245(5) 0.3299(4) 0.5639(4) 0.0408(14) Uani 1 1 d . . .
H29A H 0.5656 0.3770 0.5519 0.049 Uiso 1 1 calc R . .
H29B H 0.4661 0.3244 0.5123 0.049 Uiso 1 1 calc R . .
C28 C 0.4299(5) 0.3976(4) 1.0032(4) 0.0375(13) Uani 1 1 d . . .
H28A H 0.3686 0.4337 1.0017 0.045 Uiso 1 1 calc R . .
C27 C 0.4990(6) 0.1712(4) 0.4432(4) 0.0480(16) Uani 1 1 d . . .
H27A H 0.5392 0.2008 0.4026 0.058 Uiso 1 1 calc R . .
H27B H 0.4286 0.1953 0.4377 0.058 Uiso 1 1 calc R . .
C26 C 0.5549(5) 0.1783(4) 0.5441(4) 0.0360(13) Uani 1 1 d . . .
C25 C 0.8536(5) 0.1756(4) 0.6222(4) 0.0446(15) Uani 1 1 d . . .
H25A H 0.8901 0.2266 0.6178 0.054 Uiso 1 1 calc R . .
H25B H 0.8768 0.1388 0.5773 0.054 Uiso 1 1 calc R . .
C24 C 0.8254(5) 0.2702(4) 1.2965(4) 0.0346(12) Uani 1 1 d . . .
C23 C 0.3467(5) 0.2141(4) 0.7716(4) 0.0379(13) Uani 1 1 d . . .
C22 C 0.9997(4) 0.1334(4) 1.1734(4) 0.0347(12) Uani 1 1 d . . .
H22A H 1.0559 0.1179 1.2249 0.042 Uiso 1 1 calc R . .
C21 C 0.9148(5) -0.0153(4) 0.9814(4) 0.0375(13) Uani 1 1 d . . .
H21A H 0.8641 -0.0556 0.9950 0.045 Uiso 1 1 calc R . .
H21B H 0.9835 -0.0415 0.9839 0.045 Uiso 1 1 calc R . .
C20 C 0.9538(4) 0.0524(4) 0.8343(4) 0.0353(12) Uani 1 1 d . . .
H20A H 1.0182 0.0196 0.8354 0.042 Uiso 1 1 calc R . .
C19 C 1.0644(5) 0.1584(4) 0.9313(4) 0.0420(14) Uani 1 1 d . . .
H19A H 1.0912 0.2109 0.9166 0.050 Uiso 1 1 calc R . .
H19B H 1.1225 0.1200 0.9334 0.050 Uiso 1 1 calc R . .
C18 C 1.0177(5) 0.0945(4) 1.0804(4) 0.0357(12) Uani 1 1 d . . .
H18A H 1.0816 0.0605 1.0898 0.043 Uiso 1 1 calc R . .
C17 C 0.7206(4) 0.3224(4) 1.2775(4) 0.0329(12) Uani 1 1 d . . .
C16 C 0.3611(4) 0.3540(4) 0.7565(4) 0.0384(13) Uani 1 1 d . . .
H16A H 0.2982 0.3890 0.7479 0.046 Uiso 1 1 calc R . .
C15 C 0.8775(5) 0.2733(4) 1.3980(4) 0.0441(15) Uani 1 1 d . . .
H15A H 0.9460 0.2463 1.4047 0.053 Uiso 1 1 calc R . .
H15B H 0.8333 0.2447 1.4361 0.053 Uiso 1 1 calc R . .
C14 C 0.4726(5) 0.4628(4) 0.8551(4) 0.0388(13) Uani 1 1 d . . .
H14A H 0.5258 0.5010 0.8412 0.047 Uiso 1 1 calc R . .
H14B H 0.4060 0.4917 0.8539 0.047 Uiso 1 1 calc R . .
C13 C 0.3834(5) 0.1650(4) 0.6182(4) 0.0404(14) Uani 1 1 d . . .
H13A H 0.3471 0.1828 0.5575 0.049 Uiso 1 1 calc R . .
H13B H 0.3465 0.1176 0.6358 0.049 Uiso 1 1 calc R . .
C12 C 0.6599(5) 0.1283(4) 0.5619(4) 0.0346(12) Uani 1 1 d . . .
C11 C 0.6791(5) 0.4464(4) 1.1680(4) 0.0369(13) Uani 1 1 d . . .
H11A H 0.7238 0.4879 1.1470 0.044 Uiso 1 1 calc R . .
H11B H 0.6439 0.4698 1.2166 0.044 Uiso 1 1 calc R . .
C10 C 0.7886(4) -0.0094(4) 0.8325(4) 0.0370(13) Uani 1 1 d . . .
C9 C 0.8497(5) 0.1169(4) 1.2698(4) 0.0371(13) Uani 1 1 d . . .
H9A H 0.8043 0.0714 1.2788 0.045 Uiso 1 1 calc R . .
H9B H 0.9058 0.1193 1.3237 0.045 Uiso 1 1 calc R . .
C8 C 0.3132(5) 0.2936(5) 0.9071(4) 0.0429(14) Uani 1 1 d . . .
H8A H 0.2827 0.2427 0.9228 0.051 Uiso 1 1 calc R . .
H8B H 0.2571 0.3339 0.9020 0.051 Uiso 1 1 calc R . .
C7 C 0.7085(5) 0.0013(4) 0.6642(4) 0.0409(14) Uani 1 1 d . . .
H7A H 0.7436 -0.0172 0.6131 0.049 Uiso 1 1 calc R . .
H7B H 0.6652 -0.0427 0.6814 0.049 Uiso 1 1 calc R . .
C6 C 0.6861(5) 0.0889(4) 0.4730(4) 0.0450(15) Uani 1 1 d . . .
H6A H 0.7031 0.1304 0.4305 0.054 Uiso 1 1 calc R . .
H6B H 0.7483 0.0547 0.4887 0.054 Uiso 1 1 calc R . .
C5 C 0.7942(6) 0.4123(5) 1.4139(5) 0.0561(18) Uani 1 1 d . . .
H5A H 0.8078 0.4572 1.3744 0.067 Uiso 1 1 calc R . .
H5B H 0.7790 0.4341 1.4726 0.067 Uiso 1 1 calc R . .
C4 C 0.6960(6) 0.3649(4) 1.3653(4) 0.0471(16) Uani 1 1 d . . .
H4A H 0.6753 0.3252 1.4084 0.057 Uiso 1 1 calc R . .
H4B H 0.6366 0.4017 1.3484 0.057 Uiso 1 1 calc R . .
C3 C 0.5944(6) 0.0392(4) 0.4250(5) 0.0525(17) Uani 1 1 d . . .
H3A H 0.5882 -0.0090 0.4618 0.063 Uiso 1 1 calc R . .
H3B H 0.6099 0.0223 0.3643 0.063 Uiso 1 1 calc R . .
C2 C 0.4881(7) 0.0836(5) 0.4113(5) 0.060(2) Uani 1 1 d . . .
H2A H 0.4397 0.0560 0.4462 0.072 Uiso 1 1 calc R . .
H2B H 0.4573 0.0820 0.3455 0.072 Uiso 1 1 calc R . .
C1 C 0.8935(7) 0.3594(5) 1.4329(5) 0.061(2) Uani 1 1 d . . .
H1A H 0.9492 0.3840 1.4037 0.073 Uiso 1 1 calc R . .
H1B H 0.9181 0.3582 1.5000 0.073 Uiso 1 1 calc R . .
C51 C 0.6250(5) 0.1679(4) 0.9184(4) 0.0369(13) Uani 1 1 d . . .
C50 C 0.7663(4) 0.2943(4) 0.9258(4) 0.0376(13) Uani 1 1 d . . .
C49 C 0.8377(4) 0.3639(4) 0.9303(4) 0.0380(13) Uani 1 1 d . . .
H49A H 0.8348 0.3865 0.8687 0.057 Uiso 1 1 calc R . .
H49B H 0.9094 0.3471 0.9536 0.057 Uiso 1 1 calc R . .
H49C H 0.8159 0.4039 0.9715 0.057 Uiso 1 1 calc R . .
N25 N 0.5487(6) 0.0975(5) 0.9172(5) 0.0721(19) Uani 1 1 d . . .
H25C H 0.5099 0.0831 0.8656 0.087 Uiso 1 1 calc R . .
H25D H 0.5441 0.0719 0.9682 0.087 Uiso 1 1 calc R . .
C48 C 0.6889(5) 0.1889(4) 1.0008(4) 0.0447(15) Uani 1 1 d . . .
H48A H 0.6836 0.1600 1.0551 0.054 Uiso 1 1 calc R . .
C47 C 0.7054(6) 0.2753(5) 0.8418(5) 0.0513(17) Uani 1 1 d . . .
H47A H 0.7109 0.3049 0.7880 0.062 Uiso 1 1 calc R . .
C46 C 0.7591(5) 0.2505(4) 1.0049(4) 0.0492(17) Uani 1 1 d . . .
H46A H 0.8024 0.2630 1.0612 0.059 Uiso 1 1 calc R . .
C45 C 0.6351(6) 0.2105(5) 0.8389(5) 0.0583(19) Uani 1 1 d . . .
H45A H 0.5943 0.1959 0.7821 0.070 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
N24 C41 1.369(7) . ?
N24 C16 1.446(8) . ?
N24 C14 1.467(8) . ?
N23 C10 1.374(8) . ?
N23 C20 1.431(7) . ?
N23 C21 1.447(7) . ?
N22 C35 1.372(8) . ?
N22 C17 1.444(7) . ?
N22 C31 1.461(7) . ?
N21 C33 1.368(8) . ?
N21 C28 1.429(8) . ?
N21 C8 1.447(7) . ?
C37 O4 1.220(7) . ?
C37 N17 1.352(8) . ?
C37 N7 1.364(8) . ?
C35 O11 1.207(7) . ?
C35 N12 1.370(8) . ?
N17 C26 1.442(8) . ?
N17 C29 1.451(8) . ?
C44 O5 1.215(7) . ?
C44 N16 1.379(7) . ?
C44 N14 1.384(8) . ?
N18 C43 1.365(8) . ?
N18 C24 1.451(7) . ?
N18 C39 1.452(7) . ?
N16 C18 1.437(8) . ?
N16 C21 1.445(8) . ?
N15 C34 1.371(8) . ?
N15 C19 1.433(8) . ?
N15 C20 1.444(8) . ?
N14 C22 1.439(7) . ?
N14 C9 1.442(7) . ?
C43 O9 1.222(7) . ?
C43 N1 1.353(7) . ?
N13 C32 1.333(8) . ?
N13 C28 1.446(8) . ?
N13 C14 1.449(7) . ?
N12 C9 1.431(8) . ?
N12 C24 1.464(7) . ?
N11 C41 1.361(8) . ?
N11 C42 1.438(8) . ?
N11 C29 1.449(7) . ?
N10 C32 1.377(7) . ?
N10 C40 1.434(7) . ?
N10 C11 1.454(7) . ?
C42 N5 1.464(8) . ?
C42 C16 1.557(8) . ?
O1 C32 1.242(7) . ?
O2 C33 1.203(8) . ?
O3 C41 1.200(7) . ?
O6 C23 1.217(8) . ?
O7 C34 1.225(8) . ?
O8 C10 1.210(7) . ?
O10 C38 1.201(8) . ?
O12 C36 1.230(7) . ?
N9 C36 1.353(8) . ?
N9 C7 1.457(8) . ?
N9 C12 1.460(7) . ?
N8 C23 1.355(8) . ?
N8 C8 1.442(7) . ?
N8 C16 1.459(8) . ?
N7 C25 1.440(8) . ?
N7 C12 1.462(7) . ?
N6 C38 1.376(8) . ?
N6 C18 1.420(8) . ?
N6 C19 1.451(8) . ?
N5 C23 1.380(7) . ?
N5 C13 1.420(8) . ?
C40 N20 1.430(8) . ?
C40 C28 1.542(8) . ?
N4 C36 1.370(8) . ?
N4 C13 1.452(8) . ?
N4 C26 1.455(7) . ?
C39 N19 1.438(8) . ?
N3 C34 1.375(8) . ?
N3 C30 1.441(8) . ?
N3 C25 1.448(8) . ?
N2 C10 1.371(8) . ?
N2 C30 1.425(8) . ?
N2 C7 1.467(8) . ?
N1 C11 1.436(7) . ?
N1 C17 1.471(7) . ?
C38 N19 1.379(8) . ?
N19 C22 1.443(8) . ?
N20 C33 1.401(8) . ?
N20 C31 1.434(7) . ?
C30 C20 1.555(8) . ?
C27 C26 1.522(8) . ?
C27 C2 1.523(10) . ?
C26 C12 1.557(8) . ?
C24 C15 1.511(8) . ?
C24 C17 1.575(8) . ?
C22 C18 1.539(8) . ?
C17 C4 1.526(8) . ?
C15 C1 1.516(10) . ?
C12 C6 1.523(8) . ?
C6 C3 1.503(9) . ?
C5 C1 1.525(12) . ?
C5 C4 1.546(10) . ?
C3 C2 1.522(11) . ?
C51 C45 1.372(9) . ?
C51 C48 1.376(8) . ?
C51 N25 1.515(9) . ?
C50 C46 1.370(9) . ?
C50 C47 1.370(9) . ?
C50 C49 1.463(8) . ?
C48 C46 1.350(9) . ?
C47 C45 1.393(10) . ?

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
C41 N24 C16 112.5(5) . . ?
C41 N24 C14 120.7(5) . . ?
C16 N24 C14 124.4(5) . . ?
C10 N23 C20 112.4(5) . . ?
C10 N23 C21 122.5(5) . . ?
C20 N23 C21 122.3(5) . . ?
C35 N22 C17 113.5(5) . . ?
C35 N22 C31 120.0(5) . . ?
C17 N22 C31 126.3(5) . . ?
C33 N21 C28 113.0(5) . . ?
C33 N21 C8 120.5(5) . . ?
C28 N21 C8 123.9(5) . . ?
O4 C37 N17 125.8(6) . . ?
O4 C37 N7 125.6(6) . . ?
N17 C37 N7 108.4(5) . . ?
O11 C35 N12 125.8(6) . . ?
O11 C35 N22 125.9(5) . . ?
N12 C35 N22 108.3(5) . . ?
C37 N17 C26 113.9(5) . . ?
C37 N17 C29 121.0(5) . . ?
C26 N17 C29 125.0(5) . . ?
O5 C44 N16 125.8(5) . . ?
O5 C44 N14 126.9(5) . . ?
N16 C44 N14 107.3(5) . . ?
C43 N18 C24 113.2(5) . . ?
C43 N18 C39 120.8(5) . . ?
C24 N18 C39 126.0(5) . . ?
C44 N16 C18 112.2(5) . . ?
C44 N16 C21 120.8(5) . . ?
C18 N16 C21 124.0(5) . . ?
C34 N15 C19 121.3(5) . . ?
C34 N15 C20 112.1(5) . . ?
C19 N15 C20 123.1(5) . . ?
C44 N14 C22 112.4(5) . . ?
C44 N14 C9 122.7(5) . . ?
C22 N14 C9 124.2(5) . . ?
O9 C43 N1 125.5(6) . . ?
O9 C43 N18 125.5(5) . . ?
N1 C43 N18 108.9(5) . . ?
C32 N13 C28 113.1(5) . . ?
C32 N13 C14 122.4(5) . . ?
C28 N13 C14 122.0(5) . . ?
C35 N12 C9 120.2(5) . . ?
C35 N12 C24 112.4(5) . . ?
C9 N12 C24 127.3(5) . . ?
C41 N11 C42 113.5(5) . . ?
C41 N11 C29 122.6(5) . . ?
C42 N11 C29 122.8(5) . . ?
C32 N10 C40 111.8(4) . . ?
C32 N10 C11 123.8(5) . . ?
C40 N10 C11 122.5(5) . . ?
N11 C42 N5 113.9(5) . . ?
N11 C42 C16 102.8(5) . . ?
N5 C42 C16 103.2(5) . . ?
C36 N9 C7 121.7(5) . . ?
C36 N9 C12 112.2(5) . . ?
C7 N9 C12 125.2(5) . . ?
C23 N8 C8 122.5(5) . . ?
C23 N8 C16 112.4(4) . . ?
C8 N8 C16 123.4(5) . . ?
C37 N7 C25 120.8(5) . . ?
C37 N7 C12 112.0(5) . . ?
C25 N7 C12 127.0(5) . . ?
C38 N6 C18 114.0(5) . . ?
C38 N6 C19 119.9(5) . . ?
C18 N6 C19 125.6(5) . . ?
C23 N5 C13 124.1(5) . . ?
C23 N5 C42 111.3(5) . . ?
C13 N5 C42 123.6(5) . . ?
O3 C41 N11 126.3(5) . . ?
O3 C41 N24 125.8(6) . . ?
N11 C41 N24 107.8(5) . . ?
N20 C40 N10 115.1(5) . . ?
N20 C40 C28 103.5(5) . . ?
N10 C40 C28 103.6(4) . . ?
C36 N4 C13 121.6(5) . . ?
C36 N4 C26 112.0(5) . . ?
C13 N4 C26 125.3(5) . . ?
N19 C39 N18 114.6(5) . . ?
C34 N3 C30 112.6(5) . . ?
C34 N3 C25 121.8(5) . . ?
C30 N3 C25 122.2(5) . . ?
C10 N2 C30 113.5(5) . . ?
C10 N2 C7 122.7(5) . . ?
C30 N2 C7 122.1(5) . . ?
C43 N1 C11 120.7(5) . . ?
C43 N1 C17 112.7(5) . . ?
C11 N1 C17 126.5(5) . . ?
O10 C38 N6 127.0(6) . . ?
O10 C38 N19 126.5(6) . . ?
N6 C38 N19 106.4(5) . . ?
C38 N19 C39 122.4(5) . . ?
C38 N19 C22 112.5(5) . . ?
C39 N19 C22 124.5(5) . . ?
O12 C36 N9 125.6(6) . . ?
O12 C36 N4 125.6(6) . . ?
N9 C36 N4 108.7(5) . . ?
C33 N20 C40 112.3(5) . . ?
C33 N20 C31 122.4(5) . . ?
C40 N20 C31 123.0(5) . . ?
O7 C34 N15 125.9(6) . . ?
O7 C34 N3 126.0(6) . . ?
N15 C34 N3 108.1(5) . . ?
O2 C33 N21 127.7(6) . . ?
O2 C33 N20 125.5(6) . . ?
N21 C33 N20 106.8(5) . . ?
O1 C32 N13 127.1(5) . . ?
O1 C32 N10 124.3(5) . . ?
N13 C32 N10 108.6(5) . . ?
N20 C31 N22 114.4(5) . . ?
N2 C30 N3 114.8(5) . . ?
N2 C30 C20 102.6(5) . . ?
N3 C30 C20 103.0(5) . . ?
N11 C29 N17 112.7(5) . . ?
N21 C28 N13 115.3(5) . . ?
N21 C28 C40 104.1(5) . . ?
N13 C28 C40 102.9(5) . . ?
C26 C27 C2 111.7(6) . . ?
N17 C26 N4 114.5(5) . . ?
N17 C26 C27 112.5(5) . . ?
N4 C26 C27 111.8(5) . . ?
N17 C26 C12 102.5(5) . . ?
N4 C26 C12 102.8(4) . . ?
C27 C26 C12 112.0(5) . . ?
N7 C25 N3 113.1(5) . . ?
N18 C24 N12 113.0(5) . . ?
N18 C24 C15 112.4(5) . . ?
N12 C24 C15 112.6(5) . . ?
N18 C24 C17 102.7(4) . . ?
N12 C24 C17 103.0(4) . . ?
C15 C24 C17 112.3(5) . . ?
O6 C23 N8 125.4(5) . . ?
O6 C23 N5 125.7(6) . . ?
N8 C23 N5 108.8(5) . . ?
N14 C22 N19 115.2(5) . . ?
N14 C22 C18 103.5(5) . . ?
N19 C22 C18 103.6(5) . . ?
N16 C21 N23 113.3(5) . . ?
N23 C20 N15 115.2(5) . . ?
N23 C20 C30 103.7(4) . . ?
N15 C20 C30 103.7(5) . . ?
N15 C19 N6 113.5(5) . . ?
N6 C18 N16 116.5(5) . . ?
N6 C18 C22 103.4(5) . . ?
N16 C18 C22 104.1(4) . . ?
N22 C17 N1 114.6(4) . . ?
N22 C17 C4 112.5(5) . . ?
N1 C17 C4 111.1(5) . . ?
N22 C17 C24 102.7(5) . . ?
N1 C17 C24 102.4(4) . . ?
C4 C17 C24 112.7(5) . . ?
N24 C16 N8 115.0(5) . . ?
N24 C16 C42 103.2(4) . . ?
N8 C16 C42 103.2(5) . . ?
C24 C15 C1 111.7(6) . . ?
N13 C14 N24 111.6(5) . . ?
N5 C13 N4 114.0(5) . . ?
N9 C12 N7 114.0(4) . . ?
N9 C12 C6 112.2(5) . . ?
N7 C12 C6 111.0(5) . . ?
N9 C12 C26 103.2(4) . . ?
N7 C12 C26 103.2(5) . . ?
C6 C12 C26 112.6(5) . . ?
N1 C11 N10 114.0(5) . . ?
O8 C10 N2 126.9(6) . . ?
O8 C10 N23 126.1(6) . . ?
N2 C10 N23 106.9(5) . . ?
N12 C9 N14 114.9(5) . . ?
N8 C8 N21 114.3(5) . . ?
N9 C7 N2 113.5(5) . . ?
C3 C6 C12 111.6(5) . . ?
C1 C5 C4 112.0(6) . . ?
C17 C4 C5 110.8(5) . . ?
C6 C3 C2 113.7(6) . . ?
C3 C2 C27 112.7(6) . . ?
C15 C1 C5 114.7(6) . . ?
C45 C51 C48 118.3(6) . . ?
C45 C51 N25 122.1(6) . . ?
C48 C51 N25 119.5(6) . . ?
C46 C50 C47 121.0(6) . . ?
C46 C50 C49 120.3(5) . . ?
C47 C50 C49 118.6(6) . . ?
C46 C48 C51 121.6(6) . . ?
C50 C47 C45 118.2(6) . . ?
C48 C46 C50 119.7(6) . . ?
C51 C45 C47 121.1(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.424
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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_p_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1866549'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H84 Cd2 Cl8 N26 O24'
_chemical_formula_weight         1941.83

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'
Cd Cd -0.8075 1.2024 '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)/n

loop_
_symmetry_equiv_pos_as_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                   13.9104(6)
_cell_length_b                   17.3756(8)
_cell_length_c                   15.4262(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.253(2)
_cell_angle_gamma                90.00
_cell_volume                     3560.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1980
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7751
_exptl_absorpt_correction_T_max  0.8259
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19620
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6978
_reflns_number_gt                5653
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.,SQUEEZE
;

_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)+(0.1600P)²+2.1976P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6978
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2126
_refine_ls_wR_factor_gt          0.2026
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
Cd1 Cd 0.74299(2) 0.048023(18) 0.92127(3) 0.02782(12) Uani 1 1 d . . .
Cl2 Cl 0.62204(8) 0.01472(6) 1.00284(10) 0.0374(3) Uani 1 1 d . . .
Cl3 Cl 0.64162(8) 0.11014(8) 0.78069(10) 0.0383(3) Uani 1 1 d . . .
Cl4 Cl 0.86406(9) 0.14823(8) 0.99471(10) 0.0408(3) Uani 1 1 d . . .
Cl1 Cl 0.83675(9) -0.07138(8) 0.91937(12) 0.0473(4) Uani 1 1 d . . .
O6 O 0.7307(2) -0.48665(19) 1.2589(3) 0.0317(8) Uani 1 1 d . . .
O5 O 0.7251(2) -0.30172(18) 1.1188(3) 0.0320(8) Uani 1 1 d . . .
O4 O 0.7158(2) -0.31461(17) 0.9127(3) 0.0301(8) Uani 1 1 d . . .
O3 O 0.2607(2) -0.33381(18) 0.7942(3) 0.0340(9) Uani 1 1 d . . .
O2 O 0.2690(2) -0.32533(18) 1.0060(3) 0.0316(8) Uani 1 1 d . . .
N12 N 0.5937(2) -0.4148(2) 1.2660(3) 0.0294(10) Uani 1 1 d . . .
N11 N 0.5745(2) -0.2392(2) 0.8938(3) 0.0277(9) Uani 1 1 d . . .
N10 N 0.3902(2) -0.2467(2) 0.8447(3) 0.0257(9) Uani 1 1 d . . .
N9 N 0.3941(2) -0.3282(2) 0.7352(3) 0.0278(9) Uani 1 1 d . . .
N8 N 0.5815(3) -0.4592(2) 0.7469(3) 0.0323(10) Uani 1 1 d . . .
O1 O 0.7209(2) -0.5076(2) 0.8570(3) 0.0399(10) Uani 1 1 d . . .
N7 N 0.5775(2) -0.3237(2) 0.7872(3) 0.0308(10) Uani 1 1 d . . .
N6 N 0.4000(2) -0.2442(2) 1.0038(3) 0.0303(10) Uani 1 1 d . . .
N5 N 0.5821(2) -0.2295(2) 1.0515(3) 0.0282(10) Uani 1 1 d . . .
N4 N 0.6013(3) -0.5366(2) 1.3073(3) 0.0296(10) Uani 1 1 d . . .
N3 N 0.4024(2) -0.3012(2) 1.1331(3) 0.0294(10) Uani 1 1 d . . .
N2 N 0.5887(3) -0.5835(2) 0.7764(3) 0.0297(10) Uani 1 1 d . . .
C21 C 0.3403(3) -0.3062(2) 0.7908(4) 0.0260(11) Uani 1 1 d . . .
C20 C 0.6395(3) -0.2803(2) 1.1143(4) 0.0274(11) Uani 1 1 d . . .
N1 N 0.5859(2) -0.3020(2) 1.1715(3) 0.0282(10) Uani 1 1 d . . .
C19 C 0.4810(3) -0.2225(2) 0.8218(4) 0.0286(11) Uani 1 1 d . . .
C18 C 0.3490(3) -0.2933(2) 1.0439(4) 0.0262(11) Uani 1 1 d . . .
C17 C 0.4887(3) -0.2115(3) 1.0691(4) 0.0304(12) Uani 1 1 d . . .
H17A H 0.4814 -0.1560 1.0767 0.037 Uiso 1 1 calc R . .
C16 C 0.6501(3) -0.4807(3) 1.2754(4) 0.0291(11) Uani 1 1 d . . .
C15 C 0.6387(3) -0.5156(3) 0.7989(4) 0.0325(12) Uani 1 1 d . . .
C14 C 0.4842(3) -0.2816(2) 0.7450(4) 0.0283(11) Uani 1 1 d . . .
C13 C 0.6138(3) -0.1977(2) 0.9783(4) 0.0298(12) Uani 1 1 d . . .
H13A H 0.6867 -0.1982 0.9953 0.036 Uiso 1 1 calc R . .
H13B H 0.5919 -0.1446 0.9691 0.036 Uiso 1 1 calc R . .
C12 C 0.6289(3) -0.2947(2) 0.8677(4) 0.0265(11) Uani 1 1 d . . .
C11 C 0.6343(3) -0.3402(3) 1.2564(4) 0.0300(12) Uani 1 1 d . . .
H11A H 0.7054 -0.3458 1.2623 0.036 Uiso 1 1 calc R . .
H11B H 0.6287 -0.3076 1.3058 0.036 Uiso 1 1 calc R . .
C10 C 0.6201(3) -0.3827(3) 0.7419(4) 0.0376(13) Uani 1 1 d . . .
H10A H 0.6066 -0.3688 0.6786 0.045 Uiso 1 1 calc R . .
H10B H 0.6926 -0.3835 0.7690 0.045 Uiso 1 1 calc R . .
C9 C 0.5052(3) -0.4247(3) 1.2955(4) 0.0272(11) Uani 1 1 d . . .
H9A H 0.5072 -0.3922 1.3479 0.033 Uiso 1 1 calc R . .
C8 C 0.4847(4) -0.2421(3) 0.6586(4) 0.0413(14) Uani 1 1 d . . .
H8A H 0.4192 -0.2189 0.6310 0.050 Uiso 1 1 calc R . .
H8B H 0.4961 -0.2800 0.6165 0.050 Uiso 1 1 calc R . .
C7 C 0.3548(3) -0.2126(2) 0.9148(4) 0.0296(12) Uani 1 1 d . . .
H7A H 0.3681 -0.1578 0.9167 0.036 Uiso 1 1 calc R . .
H7B H 0.2824 -0.2195 0.8990 0.036 Uiso 1 1 calc R . .
C6 C 0.3554(3) -0.3870(2) 0.6656(4) 0.0291(11) Uani 1 1 d . . .
H6A H 0.3699 -0.3717 0.6103 0.035 Uiso 1 1 calc R . .
H6B H 0.2828 -0.3900 0.6524 0.035 Uiso 1 1 calc R . .
C5 C 0.4947(3) -0.2560(3) 1.1568(4) 0.0312(12) Uani 1 1 d . . .
H5A H 0.4988 -0.2212 1.2079 0.037 Uiso 1 1 calc R . .
C4 C 0.3638(3) -0.3427(3) 1.1967(4) 0.0325(12) Uani 1 1 d . . .
H4A H 0.2921 -0.3507 1.1696 0.039 Uiso 1 1 calc R . .
H4B H 0.3728 -0.3114 1.2505 0.039 Uiso 1 1 calc R . .
C3 C 0.5603(4) -0.1218(3) 0.7493(5) 0.0530(17) Uani 1 1 d . . .
H3A H 0.6238 -0.1225 0.7973 0.064 Uiso 1 1 calc R . .
H3B H 0.5507 -0.0704 0.7237 0.064 Uiso 1 1 calc R . .
C2 C 0.4746(4) -0.1400(3) 0.7900(4) 0.0373(13) Uani 1 1 d . . .
H2A H 0.4789 -0.1059 0.8408 0.045 Uiso 1 1 calc R . .
H2B H 0.4103 -0.1314 0.7447 0.045 Uiso 1 1 calc R . .
C1 C 0.4930(3) -0.4884(3) 0.6809(4) 0.0310(12) Uani 1 1 d . . .
H1A H 0.4952 -0.4800 0.6187 0.037 Uiso 1 1 calc R . .
N13 N 0.2914(2) -0.4664(2) 0.9260(3) 0.0293(10) Uani 1 1 d . . .
H13E H 0.2553 -0.5046 0.9390 0.044 Uiso 1 1 calc R . .
H13F H 0.2763 -0.4612 0.8661 0.044 Uiso 1 1 calc R . .
H13G H 0.2773 -0.4228 0.9500 0.044 Uiso 1 1 calc R . .
C03 C 0.3997(3) -0.4839(2) 0.9642(3) 0.0228(10) Uani 1 1 d . . .
C02 C 0.5726(3) -0.4503(3) 0.9870(5) 0.0391(15) Uani 1 1 d . . .
H02A H 0.6209 -0.4174 0.9767 0.047 Uiso 1 1 calc R . .
C01 C 0.4698(3) -0.4331(3) 0.9525(5) 0.0478(17) Uani 1 1 d . . .
H01A H 0.4493 -0.3871 0.9216 0.057 Uiso 1 1 calc R . .
O3W O 0.9260(3) -0.55226(19) 1.3127(3) 0.0438(11) Uani 1 1 d . . .
O2W O 0.8987(3) -0.2468(2) 0.9172(3) 0.0478(11) Uani 1 1 d . . .
O1W O 0.1716(2) -0.58403(19) 0.9481(4) 0.0558(14) Uani 1 1 d . . .
C22 C 0.5657(4) -0.1798(3) 0.6745(5) 0.0549(18) Uani 1 1 d . . .
H22A H 0.5580 -0.1521 0.6182 0.066 Uiso 1 1 calc R . .
H22B H 0.6315 -0.2040 0.6918 0.066 Uiso 1 1 calc R . .
O4W O 0.9262(4) -0.4790(4) 0.9214(4) 0.0809(17) 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
Cd1 Cl2 2.4504(13) . ?
Cd1 Cl4 2.4535(12) . ?
Cd1 Cl1 2.4555(12) . ?
Cd1 Cl3 2.4581(14) . ?
O6 C16 1.226(6) . ?
O5 C20 1.230(5) . ?
O4 C12 1.250(5) . ?
O3 C21 1.222(5) . ?
O2 C18 1.227(5) . ?
N12 C16 1.371(5) . ?
N12 C11 1.440(6) . ?
N12 C9 1.445(6) . ?
N11 C12 1.360(6) . ?
N11 C13 1.446(7) . ?
N11 C19 1.468(6) . ?
N10 C21 1.378(6) . ?
N10 C7 1.443(7) . ?
N10 C19 1.470(6) . ?
N9 C21 1.351(6) . ?
N9 C14 1.462(5) . ?
N9 C6 1.465(6) . ?
N8 C15 1.363(6) . ?
N8 C1 1.438(6) . ?
N8 C10 1.443(6) . ?
O1 C15 1.234(6) . ?
N7 C12 1.335(7) . ?
N7 C10 1.461(6) . ?
N7 C14 1.464(5) . ?
N6 C18 1.369(7) . ?
N6 C7 1.438(7) . ?
N6 C17 1.458(6) . ?
N5 C20 1.378(6) . ?
N5 C17 1.438(6) . ?
N5 C13 1.438(7) . ?
N4 C16 1.359(7) . ?
N4 C1 1.444(5) 3_647 ?
N4 C6 1.466(5) 3_647 ?
N3 C18 1.362(6) . ?
N3 C4 1.444(7) . ?
N3 C5 1.456(5) . ?
N2 C15 1.361(6) . ?
N2 C4 1.445(6) 3_647 ?
N2 C9 1.449(6) 3_647 ?
C20 N1 1.366(7) . ?
N1 C11 1.444(7) . ?
N1 C5 1.459(5) . ?
C19 C2 1.509(7) . ?
C19 C14 1.578(7) . ?
C17 C5 1.539(8) . ?
C14 C8 1.501(8) . ?
C9 N2 1.449(6) 3_647 ?
C9 C1 1.552(7) 3_647 ?
C8 C22 1.529(7) . ?
C6 N4 1.466(5) 3_647 ?
C4 N2 1.445(6) 3_647 ?
C3 C2 1.536(8) . ?
C3 C22 1.551(10) . ?
C1 N4 1.444(5) 3_647 ?
C1 C9 1.552(7) 3_647 ?
N13 C03 1.477(5) . ?
C03 C02 1.361(7) 3_647 ?
C03 C01 1.367(7) . ?
C02 C03 1.361(7) 3_647 ?
C02 C01 1.402(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
Cl2 Cd1 Cl4 114.35(5) . . ?
Cl2 Cd1 Cl1 104.75(5) . . ?
Cl4 Cd1 Cl1 108.11(5) . . ?
Cl2 Cd1 Cl3 104.78(4) . . ?
Cl4 Cd1 Cl3 103.38(5) . . ?
Cl1 Cd1 Cl3 121.88(5) . . ?
C16 N12 C11 122.2(4) . . ?
C16 N12 C9 112.4(4) . . ?
C11 N12 C9 122.4(4) . . ?
C12 N11 C13 121.7(4) . . ?
C12 N11 C19 111.2(4) . . ?
C13 N11 C19 126.7(4) . . ?
C21 N10 C7 122.5(4) . . ?
C21 N10 C19 112.6(4) . . ?
C7 N10 C19 124.9(4) . . ?
C21 N9 C14 113.4(4) . . ?
C21 N9 C6 120.7(4) . . ?
C14 N9 C6 125.5(4) . . ?
C15 N8 C1 112.9(4) . . ?
C15 N8 C10 122.2(4) . . ?
C1 N8 C10 122.8(4) . . ?
C12 N7 C10 121.9(4) . . ?
C12 N7 C14 112.6(4) . . ?
C10 N7 C14 124.8(4) . . ?
C18 N6 C7 122.1(3) . . ?
C18 N6 C17 112.1(4) . . ?
C7 N6 C17 123.5(4) . . ?
C20 N5 C17 112.0(4) . . ?
C20 N5 C13 123.4(4) . . ?
C17 N5 C13 124.7(4) . . ?
C16 N4 C1 113.6(4) . 3_647 ?
C16 N4 C6 122.9(4) . 3_647 ?
C1 N4 C6 123.2(4) 3_647 3_647 ?
C18 N3 C4 122.3(4) . . ?
C18 N3 C5 112.1(4) . . ?
C4 N3 C5 125.2(4) . . ?
C15 N2 C4 122.7(4) . 3_647 ?
C15 N2 C9 112.7(4) . 3_647 ?
C4 N2 C9 122.6(4) 3_647 3_647 ?
O3 C21 N9 126.6(4) . . ?
O3 C21 N10 124.7(5) . . ?
N9 C21 N10 108.7(4) . . ?
O5 C20 N1 125.8(5) . . ?
O5 C20 N5 125.6(5) . . ?
N1 C20 N5 108.5(3) . . ?
C20 N1 C11 121.0(3) . . ?
C20 N1 C5 111.4(4) . . ?
C11 N1 C5 122.9(4) . . ?
N11 C19 N10 113.1(4) . . ?
N11 C19 C2 112.8(4) . . ?
N10 C19 C2 112.2(3) . . ?
N11 C19 C14 102.9(3) . . ?
N10 C19 C14 102.3(3) . . ?
C2 C19 C14 112.7(5) . . ?
O2 C18 N3 125.6(5) . . ?
O2 C18 N6 125.8(5) . . ?
N3 C18 N6 108.6(4) . . ?
N5 C17 N6 114.3(4) . . ?
N5 C17 C5 103.9(3) . . ?
N6 C17 C5 103.0(4) . . ?
O6 C16 N4 126.9(4) . . ?
O6 C16 N12 125.4(5) . . ?
N4 C16 N12 107.7(4) . . ?
O1 C15 N2 125.2(5) . . ?
O1 C15 N8 126.8(5) . . ?
N2 C15 N8 108.0(4) . . ?
N9 C14 N7 112.9(4) . . ?
N9 C14 C8 113.0(4) . . ?
N7 C14 C8 112.8(4) . . ?
N9 C14 C19 102.9(4) . . ?
N7 C14 C19 102.2(4) . . ?
C8 C14 C19 112.2(4) . . ?
N5 C13 N11 113.3(4) . . ?
O4 C12 N7 125.2(4) . . ?
O4 C12 N11 124.2(5) . . ?
N7 C12 N11 110.6(4) . . ?
N12 C11 N1 114.5(4) . . ?
N8 C10 N7 114.2(4) . . ?
N12 C9 N2 113.9(4) . 3_647 ?
N12 C9 C1 103.5(3) . 3_647 ?
N2 C9 C1 102.9(4) 3_647 3_647 ?
C14 C8 C22 112.2(5) . . ?
N6 C7 N10 114.1(3) . . ?
N9 C6 N4 113.1(4) . 3_647 ?
N3 C5 N1 113.8(4) . . ?
N3 C5 C17 103.6(4) . . ?
N1 C5 C17 103.3(4) . . ?
N3 C4 N2 114.1(4) . 3_647 ?
C2 C3 C22 112.7(4) . . ?
C19 C2 C3 110.5(4) . . ?
N8 C1 N4 115.1(4) . 3_647 ?
N8 C1 C9 103.1(4) . 3_647 ?
N4 C1 C9 102.4(4) 3_647 3_647 ?
C02 C03 C01 121.4(4) 3_647 . ?
C02 C03 N13 118.8(4) 3_647 . ?
C01 C03 N13 119.8(4) . . ?
C03 C02 C01 118.6(5) 3_647 . ?
C03 C01 C02 120.0(5) . . ?
C8 C22 C3 112.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.299
_refine_diff_density_min         -2.464
_refine_diff_density_rms         0.169

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.074 0.642 0.883 25 15 ' '
2 0.426 0.142 0.617 25 15 ' '
3 0.574 0.858 0.383 25 15 ' '
4 0.926 0.358 0.117 25 15 ' '
_platon_squeeze_details          
;
;
