# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_3_NaBr
_database_code_depnum_ccdc_archive 'CCDC 2323921'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2024-01-07 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H114 Br2 N12 Na2 O17'
_chemical_formula_iupac          ?
_chemical_formula_weight         2009.87

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2134(5)
_cell_length_b                   13.8879(8)
_cell_length_c                   19.1338(11)
_cell_angle_alpha                90.438(2)
_cell_angle_beta                 102.358(2)
_cell_angle_gamma                97.765(2)
_cell_volume                     2367.9(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.5884
_cell_measurement_theta_max      25.0680
_cell_measurement_temperature    130.0(5)

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.037
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1050

_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      130.0(5)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ο and φ scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            48819
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             8369
_reflns_number_gt                6920
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0866
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_refine_ls_number_reflns         8369
_refine_ls_number_parameters     663
_refine_ls_number_restraints     36
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+1.0296P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Br Br -0.2901 2.4595 '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'
Na Na 0.0362 0.0249 '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'

_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2019 (Bruker Nano, Inc., 2019)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.39027(4) 0.10017(9) 0.23915(2) 0.03458(19) Uani d . P . 0.946(4) A 1
Br Br1A 0.4080(10) 0.1410(12) 0.2402(4) 0.042(2) Uiso d . P . 0.054(4) A 2
Na Na1 1.10274(9) 0.58505(6) 0.25762(4) 0.02845(19) Uani d . . . 1.0 . .
C C1 0.0081(2) 0.06706(15) 0.33961(11) 0.0297(5) Uani d . . . 1.0 . .
C C2 -0.0529(3) 0.0311(2) 0.39484(13) 0.0454(6) Uani d . . . 1.0 . .
H H2 0.003703 0.040912 0.442668 0.054 Uiso calc U . R 1.0 . .
C C3 -0.1993(3) -0.0204(2) 0.38118(14) 0.0537(7) Uani d . . . 1.0 . .
H H3 -0.241187 -0.043456 0.420198 0.064 Uiso calc U . R 1.0 . .
C C4 -0.2812(3) -0.03753(19) 0.31375(13) 0.0423(6) Uani d . . . 1.0 . .
H H4 -0.379954 -0.072031 0.305923 0.051 Uiso calc U . R 1.0 . .
C C5 -0.2209(2) -0.00438(15) 0.25421(12) 0.0288(5) Uani d . . . 1.0 . .
C C6 -0.2999(2) -0.02358(15) 0.18373(12) 0.0289(5) Uani d . . . 1.0 . .
H H6 -0.397852 -0.059335 0.175055 0.035 Uiso calc U . R 1.0 . .
C C7 -0.2396(2) 0.00807(13) 0.12522(11) 0.0235(4) Uani d . . . 1.0 . .
C C8 -0.3207(2) -0.01066(14) 0.05348(11) 0.0263(4) Uani d . . . 1.0 . .
H H8 -0.417479 -0.04816 0.044179 0.032 Uiso calc U . R 1.0 . .
C C9 -0.2618(2) 0.02439(14) -0.00209(11) 0.0260(4) Uani d . . . 1.0 . .
H H9 -0.319484 0.013201 -0.049619 0.031 Uiso calc U . R 1.0 . .
C C10 -0.1156(2) 0.07732(14) 0.00978(11) 0.0245(4) Uani d . . . 1.0 . .
H H10 -0.075029 0.099582 -0.029805 0.029 Uiso calc U . R 1.0 . .
C C11 -0.0325(2) 0.09657(13) 0.07805(10) 0.0211(4) Uani d . . . 1.0 . .
C C12 -0.0929(2) 0.06459(13) 0.13858(10) 0.0212(4) Uani d . . . 1.0 . .
C C13 -0.0157(2) 0.08618(14) 0.20916(11) 0.0239(4) Uani d . . . 1.0 . .
H H13 0.079087 0.126042 0.21803 0.029 Uiso calc U . R 1.0 . .
C C14 -0.0740(2) 0.05075(14) 0.26745(11) 0.0249(4) Uani d . . . 1.0 . .
N N1 0.1549(2) 0.11865(13) 0.35193(10) 0.0298(4) Uani d . . . 1.0 . .
H H1N 0.207(3) 0.1095(18) 0.3223(14) 0.044(8) Uiso d . . . 1.0 . .
C C15 0.2206(2) 0.17586(15) 0.40939(11) 0.0300(5) Uani d . . . 1.0 . .
C C16 0.1714(3) 0.22034(18) 0.46872(12) 0.0399(6) Uani d . . . 1.0 . .
O O1 0.0538(2) 0.21901(16) 0.48776(9) 0.0579(5) Uani d . . . 1.0 . .
C C17 0.3316(3) 0.27075(18) 0.49376(13) 0.0450(6) Uani d . . . 1.0 . .
O O2 0.3998(3) 0.32898(15) 0.54119(10) 0.0671(6) Uani d . . . 1.0 . .
C C18 0.3687(3) 0.22233(16) 0.43203(11) 0.0338(5) Uani d . . . 1.0 . .
N N2 0.4906(2) 0.22344(15) 0.40624(11) 0.0401(5) Uani d . . . 1.0 . .
H H2N 0.490(3) 0.1923(18) 0.3668(14) 0.041(7) Uiso d . . . 1.0 . .
N N3 0.11696(18) 0.14418(12) 0.09231(10) 0.0228(4) Uani d . . . 1.0 . .
H H3N 0.171(2) 0.1302(15) 0.1298(12) 0.021(6) Uiso d . . . 1.0 . .
C C19 0.1870(2) 0.18954(13) 0.04388(10) 0.0220(4) Uani d . . . 1.0 . .
C C20 0.1423(2) 0.23287(14) -0.02583(11) 0.0266(4) Uani d . . . 1.0 . .
O O3 0.02601(17) 0.25098(11) -0.06429(9) 0.0383(4) Uani d . . . 1.0 . .
C C21 0.3067(2) 0.24845(14) -0.02870(11) 0.0266(4) Uani d . . . 1.0 . .
O O4 0.37978(17) 0.27493(11) -0.07285(8) 0.0364(4) Uani d . . . 1.0 . .
C C22 0.3407(2) 0.21218(13) 0.04429(11) 0.0225(4) Uani d . . . 1.0 . .
N N4 0.46712(18) 0.20269(12) 0.08991(11) 0.0270(4) Uani d . . . 1.0 . .
H H4N 0.466(2) 0.1823(15) 0.1293(12) 0.021(6) Uiso d . . . 1.0 . .
C C23 0.6374(3) 0.2792(2) 0.43939(13) 0.0507(7) Uani d . . . 1.0 . .
H H23A 0.703924 0.235097 0.465803 0.061 Uiso calc U . R 1.0 . .
H H23B 0.624042 0.329032 0.473886 0.061 Uiso calc U . R 1.0 . .
C C24 0.7082(2) 0.32782(17) 0.38223(12) 0.0368(5) Uani d . . . 1.0 . .
C C25 0.7855(3) 0.27502(18) 0.34438(14) 0.0452(6) Uani d . . . 1.0 . .
H H25 0.79831 0.209984 0.356349 0.054 Uiso calc U . R 1.0 . .
C C26 0.8442(3) 0.31710(17) 0.28913(14) 0.0427(6) Uani d . . . 1.0 . .
H H26 0.897479 0.280905 0.263384 0.051 Uiso calc U . R 1.0 . .
C C27 0.8255(2) 0.41138(16) 0.27141(12) 0.0325(5) Uani d . . . 1.0 . .
H H27 0.864183 0.439173 0.232778 0.039 Uiso calc U . R 1.0 . .
C C28 0.7505(2) 0.46634(15) 0.30945(11) 0.0281(5) Uani d . . . 1.0 . .
C C29 0.6917(2) 0.42265(17) 0.36473(11) 0.0330(5) Uani d . . . 1.0 . .
H H29 0.639325 0.458877 0.3909 0.04 Uiso calc U . R 1.0 . .
C C30 0.7272(2) 0.56848(16) 0.28880(12) 0.0322(5) Uani d . . . 1.0 . .
H H30A 0.66687 0.566024 0.23919 0.039 Uiso calc U . R 1.0 . .
H H30B 0.667898 0.593956 0.320399 0.039 Uiso calc U . R 1.0 . .
C C31 0.6141(2) 0.22513(15) 0.07160(14) 0.0338(5) Uani d . . . 1.0 . .
H H31A 0.603854 0.204944 0.020839 0.041 Uiso calc U . R 1.0 . .
H H31B 0.683804 0.185388 0.101034 0.041 Uiso calc U . R 1.0 . .
C C32 0.6842(2) 0.33060(14) 0.08196(11) 0.0239(4) Uani d . . . 1.0 . .
C C33 0.6035(2) 0.40552(14) 0.08958(11) 0.0266(4) Uani d . . . 1.0 . .
H H33 0.50019 0.39149 0.090532 0.032 Uiso calc U . R 1.0 . .
C C34 0.6731(2) 0.50123(14) 0.09583(11) 0.0261(4) Uani d . . . 1.0 . .
H H34 0.616656 0.552573 0.100055 0.031 Uiso calc U . R 1.0 . .
C C35 0.8243(2) 0.52214(14) 0.09593(10) 0.0227(4) Uani d . . . 1.0 . .
H H35 0.871603 0.587738 0.101294 0.027 Uiso calc U . R 1.0 . .
C C36 0.9076(2) 0.44784(14) 0.08823(10) 0.0214(4) Uani d . . . 1.0 . .
C C37 0.8358(2) 0.35234(14) 0.08083(10) 0.0227(4) Uani d . . . 1.0 . .
H H37 0.891201 0.301031 0.074904 0.027 Uiso calc U . R 1.0 . .
C C38 1.0696(2) 0.47281(15) 0.08327(10) 0.0244(4) Uani d . . . 1.0 . .
H H38A 1.096057 0.420131 0.055241 0.029 Uiso calc U . R 1.0 . .
H H38B 1.079827 0.53313 0.05644 0.029 Uiso calc U . R 1.0 . .
N N5 0.86607(19) 0.63784(12) 0.29283(9) 0.0287(4) Uani d . . . 1.0 . .
C C39 0.9292(3) 0.67560(17) 0.36716(11) 0.0361(5) Uani d . . . 1.0 . .
H H39A 0.846777 0.693834 0.388054 0.043 Uiso calc U . R 1.0 . .
H H39B 1.000637 0.735314 0.366139 0.043 Uiso calc U . R 1.0 . .
C C40 1.0088(2) 0.60448(17) 0.41501(11) 0.0342(5) Uani d . . . 1.0 . .
H H40A 1.050151 0.634533 0.463498 0.041 Uiso calc U . R 1.0 . .
H H40B 0.937415 0.545844 0.419131 0.041 Uiso calc U . R 1.0 . .
O O5 1.12757(16) 0.57820(11) 0.38453(8) 0.0319(3) Uani d . . . 1.0 . .
C C41 1.1880(3) 0.49631(17) 0.41616(12) 0.0370(5) Uani d . . . 1.0 . .
H H41A 1.106816 0.441504 0.415369 0.044 Uiso calc U . R 1.0 . .
H H41B 1.240203 0.512404 0.466554 0.044 Uiso calc U . R 1.0 . .
C C42 1.2961(3) 0.46905(17) 0.37371(12) 0.0356(5) Uani d . . . 1.0 . .
H H42A 1.376628 0.524098 0.373932 0.043 Uiso calc U . R 1.0 . .
H H42B 1.342633 0.412566 0.394524 0.043 Uiso calc U . R 1.0 . .
O O6 1.21304(15) 0.44514(10) 0.30238(7) 0.0302(3) Uani d . . . 1.0 . .
C C43 1.2947(2) 0.40025(17) 0.25911(12) 0.0341(5) Uani d . . . 1.0 . .
H H43A 1.311461 0.334801 0.276401 0.041 Uiso calc U . R 1.0 . .
H H43B 1.393657 0.439766 0.261551 0.041 Uiso calc U . R 1.0 . .
C C44 1.2046(2) 0.39237(15) 0.18319(11) 0.0299(5) Uani d . . . 1.0 . .
H H44A 1.257935 0.358247 0.152973 0.036 Uiso calc U . R 1.0 . .
H H44B 1.106509 0.352393 0.1818 0.036 Uiso calc U . R 1.0 . .
N N6 1.17860(17) 0.48689(12) 0.15275(9) 0.0243(4) Uani d . . . 1.0 . .
C C45 1.3189(2) 0.54268(16) 0.13971(12) 0.0317(5) Uani d . . . 1.0 . .
H H45A 1.328101 0.528125 0.09023 0.038 Uiso calc U . R 1.0 . .
H H45B 1.406199 0.522079 0.173031 0.038 Uiso calc U . R 1.0 . .
C C46 1.3208(2) 0.65025(16) 0.15001(12) 0.0347(5) Uani d . . . 1.0 . .
H H46A 1.408077 0.686766 0.134813 0.042 Uiso calc U . R 1.0 . .
H H46B 1.227934 0.670819 0.121512 0.042 Uiso calc U . R 1.0 . .
O O7 1.33097(17) 0.66770(11) 0.22458(8) 0.0374(4) Uani d . . . 1.0 . .
C C47 1.3484(3) 0.76783(18) 0.24526(15) 0.0488(7) Uani d . . . 1.0 . .
H H47A 1.429354 0.80352 0.224932 0.059 Uiso calc U . R 1.0 . .
H H47B 1.379725 0.774957 0.298074 0.059 Uiso calc U . R 1.0 . .
C C48 1.2078(3) 0.81281(17) 0.22104(14) 0.0456(6) Uani d . . . 1.0 . .
H H48A 1.218445 0.877912 0.244536 0.055 Uiso calc U . R 1.0 . .
H H48B 1.187258 0.820043 0.168547 0.055 Uiso calc U . R 1.0 . .
O O8 1.08822(18) 0.74952(11) 0.24052(9) 0.0383(4) Uani d . . . 1.0 . .
C C49 0.9595(3) 0.79477(16) 0.24236(13) 0.0397(6) Uani d . . . 1.0 . .
H H49A 0.934897 0.833148 0.199089 0.048 Uiso calc U . R 1.0 . .
H H49B 0.980539 0.839617 0.2849 0.048 Uiso calc U . R 1.0 . .
C C50 0.8285(3) 0.71825(16) 0.24541(12) 0.0345(5) Uani d . . . 1.0 . .
H H50A 0.750896 0.749828 0.261809 0.041 Uiso calc U . R 1.0 . .
H H50B 0.78432 0.690762 0.196393 0.041 Uiso calc U . R 1.0 . .
C C1S 0.7511(7) 0.1109(4) 0.5829(3) 0.0526(13) Uani d . P . 0.5 B -1
H H1S1 0.808165 0.057587 0.599339 0.079 Uiso calc U P R 0.5 B -1
H H1S2 0.771263 0.161732 0.620875 0.079 Uiso calc U P R 0.5 B -1
H H1S3 0.781415 0.137985 0.540227 0.079 Uiso calc U P R 0.5 B -1
C C2S 0.5862(13) 0.0729(9) 0.5649(6) 0.044(2) Uani d U P . 0.5 B -1
H H2S1 0.557478 0.038389 0.60603 0.052 Uiso calc U P R 0.5 B -1
H H2S2 0.527402 0.127783 0.554794 0.052 Uiso calc U P R 0.5 B -1
O O3S 0.5552(10) 0.0097(7) 0.5053(5) 0.046(2) Uani d U P . 0.5 B -1
C C4S 0.3976(17) -0.0272(13) 0.4853(11) 0.054(4) Uani d U P . 0.5 B -1
H H4S1 0.337682 0.027207 0.475948 0.065 Uiso calc U P R 0.5 B -1
H H4S2 0.366146 -0.065245 0.524428 0.065 Uiso calc U P R 0.5 B -1
C C5S 0.3733(14) -0.0927(10) 0.4169(7) 0.055(3) Uani d U P . 0.5 B -1
H H5S1 0.404715 -0.054186 0.378679 0.083 Uiso calc U P R 0.5 B -1
H H5S2 0.266827 -0.119092 0.401859 0.083 Uiso calc U P R 0.5 B -1
H H5S3 0.433002 -0.146254 0.426954 0.083 Uiso calc U P R 0.5 B -1


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 O8 . 2.3276(17) ?
Na1 O6 . 2.3933(16) ?
Na1 O5 . 2.3936(16) ?
Na1 O7 . 2.4630(16) ?
Na1 N5 . 2.6076(19) ?
Na1 N6 . 2.6813(18) ?
C1 C2 . 1.367(3) ?
C1 N1 . 1.414(3) ?
C1 C14 . 1.425(3) ?
C2 C3 . 1.409(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.349(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.424(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.393(3) ?
C5 C14 . 1.433(3) ?
C6 C7 . 1.401(3) ?
C6 H6 . 0.95 ?
C7 C8 . 1.419(3) ?
C7 C12 . 1.440(3) ?
C8 C9 . 1.359(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.416(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.370(3) ?
C10 H10 . 0.95 ?
C11 N3 . 1.413(2) ?
C11 C12 . 1.437(3) ?
C12 C13 . 1.394(3) ?
C13 C14 . 1.403(3) ?
C13 H13 . 0.95 ?
N1 C15 . 1.333(3) ?
N1 H1N . 0.83(3) ?
C15 C18 . 1.403(3) ?
C15 C16 . 1.470(3) ?
C16 O1 . 1.213(3) ?
C16 C17 . 1.520(4) ?
C17 O2 . 1.216(3) ?
C17 C18 . 1.479(3) ?
C18 N2 . 1.319(3) ?
N2 C23 . 1.474(3) ?
N2 H2N . 0.87(3) ?
N3 C19 . 1.351(2) ?
N3 H3N . 0.82(2) ?
C19 C22 . 1.407(3) ?
C19 C20 . 1.468(3) ?
C20 O3 . 1.221(3) ?
C20 C21 . 1.513(3) ?
C21 O4 . 1.218(2) ?
C21 C22 . 1.473(3) ?
C22 N4 . 1.321(3) ?
N4 C31 . 1.464(3) ?
N4 H4N . 0.81(2) ?
C23 C24 . 1.508(3) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C29 . 1.381(3) ?
C24 C25 . 1.387(4) ?
C25 C26 . 1.386(3) ?
C25 H25 . 0.95 ?
C26 C27 . 1.379(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.393(3) ?
C27 H27 . 0.95 ?
C28 C29 . 1.395(3) ?
C28 C30 . 1.506(3) ?
C29 H29 . 0.95 ?
C30 N5 . 1.481(3) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.512(3) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C33 . 1.381(3) ?
C32 C37 . 1.394(3) ?
C33 C34 . 1.388(3) ?
C33 H33 . 0.95 ?
C34 C35 . 1.384(3) ?
C34 H34 . 0.95 ?
C35 C36 . 1.391(3) ?
C35 H35 . 0.95 ?
C36 C37 . 1.392(3) ?
C36 C38 . 1.510(3) ?
C37 H37 . 0.95 ?
C38 N6 . 1.478(2) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
N5 C50 . 1.475(3) ?
N5 C39 . 1.479(3) ?
C39 C40 . 1.508(3) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
C40 O5 . 1.432(3) ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
O5 C41 . 1.417(3) ?
C41 C42 . 1.497(3) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 O6 . 1.427(3) ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
O6 C43 . 1.424(3) ?
C43 C44 . 1.506(3) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 N6 . 1.469(3) ?
C44 H44A . 0.99 ?
C44 H44B . 0.99 ?
N6 C45 . 1.485(3) ?
C45 C46 . 1.503(3) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C46 O7 . 1.427(3) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
O7 C47 . 1.421(3) ?
C47 C48 . 1.500(4) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 O8 . 1.430(3) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
O8 C49 . 1.421(3) ?
C49 C50 . 1.509(3) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C1S C2S . 1.504(11) ?
C1S H1S1 . 0.98 ?
C1S H1S2 . 0.98 ?
C1S H1S3 . 0.98 ?
C2S O3S . 1.390(14) ?
C2S H2S1 . 0.99 ?
C2S H2S2 . 0.99 ?
O3S C4S . 1.440(10) ?
C4S C5S . 1.55(2) ?
C4S H4S1 . 0.99 ?
C4S H4S2 . 0.99 ?
C5S H5S1 . 0.98 ?
C5S H5S2 . 0.98 ?
C5S H5S3 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O8 Na1 O6 . . 156.98(6) ?
O8 Na1 O5 . . 101.09(6) ?
O6 Na1 O5 . . 69.17(5) ?
O8 Na1 O7 . . 68.92(6) ?
O6 Na1 O7 . . 94.92(6) ?
O5 Na1 O7 . . 112.49(6) ?
O8 Na1 N5 . . 67.84(6) ?
O6 Na1 N5 . . 123.87(6) ?
O5 Na1 N5 . . 70.30(5) ?
O7 Na1 N5 . . 136.26(6) ?
O8 Na1 N6 . . 116.33(6) ?
O6 Na1 N6 . . 69.01(5) ?
O5 Na1 N6 . . 138.05(6) ?
O7 Na1 N6 . . 68.12(5) ?
N5 Na1 N6 . . 140.12(6) ?
C2 C1 N1 . . 121.4(2) ?
C2 C1 C14 . . 120.5(2) ?
N1 C1 C14 . . 118.16(18) ?
C1 C2 C3 . . 120.3(2) ?
C1 C2 H2 . . 119.8 ?
C3 C2 H2 . . 119.8 ?
C4 C3 C2 . . 121.3(2) ?
C4 C3 H3 . . 119.4 ?
C2 C3 H3 . . 119.4 ?
C3 C4 C5 . . 120.6(2) ?
C3 C4 H4 . . 119.7 ?
C5 C4 H4 . . 119.7 ?
C6 C5 C4 . . 122.31(19) ?
C6 C5 C14 . . 118.99(18) ?
C4 C5 C14 . . 118.7(2) ?
C5 C6 C7 . . 122.22(18) ?
C5 C6 H6 . . 118.9 ?
C7 C6 H6 . . 118.9 ?
C6 C7 C8 . . 122.16(17) ?
C6 C7 C12 . . 118.75(18) ?
C8 C7 C12 . . 119.05(18) ?
C9 C8 C7 . . 120.82(18) ?
C9 C8 H8 . . 119.6 ?
C7 C8 H8 . . 119.6 ?
C8 C9 C10 . . 121.00(19) ?
C8 C9 H9 . . 119.5 ?
C10 C9 H9 . . 119.5 ?
C11 C10 C9 . . 120.31(18) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C10 C11 N3 . . 122.26(17) ?
C10 C11 C12 . . 120.59(17) ?
N3 C11 C12 . . 117.10(17) ?
C13 C12 C11 . . 122.85(17) ?
C13 C12 C7 . . 119.00(17) ?
C11 C12 C7 . . 118.14(17) ?
C12 C13 C14 . . 121.90(17) ?
C12 C13 H13 . . 119.0 ?
C14 C13 H13 . . 119.0 ?
C13 C14 C1 . . 122.35(18) ?
C13 C14 C5 . . 119.04(18) ?
C1 C14 C5 . . 118.61(18) ?
C15 N1 C1 . . 125.22(19) ?
C15 N1 H1N . . 117.4(18) ?
C1 N1 H1N . . 117.2(18) ?
N1 C15 C18 . . 131.1(2) ?
N1 C15 C16 . . 136.0(2) ?
C18 C15 C16 . . 92.76(19) ?
O1 C16 C15 . . 135.9(2) ?
O1 C16 C17 . . 136.5(2) ?
C15 C16 C17 . . 87.59(18) ?
O2 C17 C18 . . 135.2(3) ?
O2 C17 C16 . . 136.8(3) ?
C18 C17 C16 . . 87.86(18) ?
N2 C18 C15 . . 133.3(2) ?
N2 C18 C17 . . 134.8(2) ?
C15 C18 C17 . . 91.78(19) ?
C18 N2 C23 . . 124.1(2) ?
C18 N2 H2N . . 121.7(17) ?
C23 N2 H2N . . 114.1(17) ?
C19 N3 C11 . . 125.73(18) ?
C19 N3 H3N . . 116.7(15) ?
C11 N3 H3N . . 115.4(15) ?
N3 C19 C22 . . 130.63(18) ?
N3 C19 C20 . . 136.77(18) ?
C22 C19 C20 . . 92.59(16) ?
O3 C20 C19 . . 136.96(19) ?
O3 C20 C21 . . 135.62(19) ?
C19 C20 C21 . . 87.40(15) ?
O4 C21 C22 . . 135.3(2) ?
O4 C21 C20 . . 136.4(2) ?
C22 C21 C20 . . 88.23(15) ?
N4 C22 C19 . . 135.38(19) ?
N4 C22 C21 . . 133.27(18) ?
C19 C22 C21 . . 91.32(16) ?
C22 N4 C31 . . 122.5(2) ?
C22 N4 H4N . . 120.4(15) ?
C31 N4 H4N . . 117.1(15) ?
N2 C23 C24 . . 109.72(19) ?
N2 C23 H23A . . 109.7 ?
C24 C23 H23A . . 109.7 ?
N2 C23 H23B . . 109.7 ?
C24 C23 H23B . . 109.7 ?
H23A C23 H23B . . 108.2 ?
C29 C24 C25 . . 119.4(2) ?
C29 C24 C23 . . 121.2(2) ?
C25 C24 C23 . . 119.4(2) ?
C26 C25 C24 . . 120.0(2) ?
C26 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
C27 C26 C25 . . 120.2(2) ?
C27 C26 H26 . . 119.9 ?
C25 C26 H26 . . 119.9 ?
C26 C27 C28 . . 120.8(2) ?
C26 C27 H27 . . 119.6 ?
C28 C27 H27 . . 119.6 ?
C27 C28 C29 . . 118.2(2) ?
C27 C28 C30 . . 120.57(19) ?
C29 C28 C30 . . 121.18(19) ?
C24 C29 C28 . . 121.4(2) ?
C24 C29 H29 . . 119.3 ?
C28 C29 H29 . . 119.3 ?
N5 C30 C28 . . 115.46(17) ?
N5 C30 H30A . . 108.4 ?
C28 C30 H30A . . 108.4 ?
N5 C30 H30B . . 108.4 ?
C28 C30 H30B . . 108.4 ?
H30A C30 H30B . . 107.5 ?
N4 C31 C32 . . 115.70(17) ?
N4 C31 H31A . . 108.4 ?
C32 C31 H31A . . 108.4 ?
N4 C31 H31B . . 108.4 ?
C32 C31 H31B . . 108.4 ?
H31A C31 H31B . . 107.4 ?
C33 C32 C37 . . 119.22(18) ?
C33 C32 C31 . . 123.00(17) ?
C37 C32 C31 . . 117.72(17) ?
C32 C33 C34 . . 120.21(18) ?
C32 C33 H33 . . 119.9 ?
C34 C33 H33 . . 119.9 ?
C35 C34 C33 . . 120.24(18) ?
C35 C34 H34 . . 119.9 ?
C33 C34 H34 . . 119.9 ?
C34 C35 C36 . . 120.51(18) ?
C34 C35 H35 . . 119.7 ?
C36 C35 H35 . . 119.7 ?
C35 C36 C37 . . 118.61(17) ?
C35 C36 C38 . . 119.57(17) ?
C37 C36 C38 . . 121.70(17) ?
C36 C37 C32 . . 121.19(18) ?
C36 C37 H37 . . 119.4 ?
C32 C37 H37 . . 119.4 ?
N6 C38 C36 . . 115.09(15) ?
N6 C38 H38A . . 108.5 ?
C36 C38 H38A . . 108.5 ?
N6 C38 H38B . . 108.5 ?
C36 C38 H38B . . 108.5 ?
H38A C38 H38B . . 107.5 ?
C50 N5 C39 . . 110.37(17) ?
C50 N5 C30 . . 107.99(16) ?
C39 N5 C30 . . 110.92(17) ?
C50 N5 Na1 . . 104.33(12) ?
C39 N5 Na1 . . 101.08(12) ?
C30 N5 Na1 . . 121.67(12) ?
N5 C39 C40 . . 113.96(18) ?
N5 C39 H39A . . 108.8 ?
C40 C39 H39A . . 108.8 ?
N5 C39 H39B . . 108.8 ?
C40 C39 H39B . . 108.8 ?
H39A C39 H39B . . 107.7 ?
O5 C40 C39 . . 108.56(17) ?
O5 C40 H40A . . 110.0 ?
C39 C40 H40A . . 110.0 ?
O5 C40 H40B . . 110.0 ?
C39 C40 H40B . . 110.0 ?
H40A C40 H40B . . 108.4 ?
C41 O5 C40 . . 112.97(16) ?
C41 O5 Na1 . . 115.32(12) ?
C40 O5 Na1 . . 118.59(12) ?
O5 C41 C42 . . 107.50(18) ?
O5 C41 H41A . . 110.2 ?
C42 C41 H41A . . 110.2 ?
O5 C41 H41B . . 110.2 ?
C42 C41 H41B . . 110.2 ?
H41A C41 H41B . . 108.5 ?
O6 C42 C41 . . 107.14(17) ?
O6 C42 H42A . . 110.3 ?
C41 C42 H42A . . 110.3 ?
O6 C42 H42B . . 110.3 ?
C41 C42 H42B . . 110.3 ?
H42A C42 H42B . . 108.5 ?
C43 O6 C42 . . 113.37(16) ?
C43 O6 Na1 . . 117.70(12) ?
C42 O6 Na1 . . 107.70(12) ?
O6 C43 C44 . . 108.12(17) ?
O6 C43 H43A . . 110.1 ?
C44 C43 H43A . . 110.1 ?
O6 C43 H43B . . 110.1 ?
C44 C43 H43B . . 110.1 ?
H43A C43 H43B . . 108.4 ?
N6 C44 C43 . . 113.48(17) ?
N6 C44 H44A . . 108.9 ?
C43 C44 H44A . . 108.9 ?
N6 C44 H44B . . 108.9 ?
C43 C44 H44B . . 108.9 ?
H44A C44 H44B . . 107.7 ?
C44 N6 C38 . . 110.19(15) ?
C44 N6 C45 . . 111.58(16) ?
C38 N6 C45 . . 107.42(15) ?
C44 N6 Na1 . . 104.08(11) ?
C38 N6 Na1 . . 117.28(11) ?
C45 N6 Na1 . . 106.26(11) ?
N6 C45 C46 . . 111.45(17) ?
N6 C45 H45A . . 109.3 ?
C46 C45 H45A . . 109.3 ?
N6 C45 H45B . . 109.3 ?
C46 C45 H45B . . 109.3 ?
H45A C45 H45B . . 108.0 ?
O7 C46 C45 . . 106.24(18) ?
O7 C46 H46A . . 110.5 ?
C45 C46 H46A . . 110.5 ?
O7 C46 H46B . . 110.5 ?
C45 C46 H46B . . 110.5 ?
H46A C46 H46B . . 108.7 ?
C47 O7 C46 . . 113.89(18) ?
C47 O7 Na1 . . 108.51(13) ?
C46 O7 Na1 . . 109.13(11) ?
O7 C47 C48 . . 113.07(19) ?
O7 C47 H47A . . 109.0 ?
C48 C47 H47A . . 109.0 ?
O7 C47 H47B . . 109.0 ?
C48 C47 H47B . . 109.0 ?
H47A C47 H47B . . 107.8 ?
O8 C48 C47 . . 107.19(19) ?
O8 C48 H48A . . 110.3 ?
C47 C48 H48A . . 110.3 ?
O8 C48 H48B . . 110.3 ?
C47 C48 H48B . . 110.3 ?
H48A C48 H48B . . 108.5 ?
C49 O8 C48 . . 113.82(17) ?
C49 O8 Na1 . . 124.60(13) ?
C48 O8 Na1 . . 121.39(14) ?
O8 C49 C50 . . 109.68(17) ?
O8 C49 H49A . . 109.7 ?
C50 C49 H49A . . 109.7 ?
O8 C49 H49B . . 109.7 ?
C50 C49 H49B . . 109.7 ?
H49A C49 H49B . . 108.2 ?
N5 C50 C49 . . 114.62(18) ?
N5 C50 H50A . . 108.6 ?
C49 C50 H50A . . 108.6 ?
N5 C50 H50B . . 108.6 ?
C49 C50 H50B . . 108.6 ?
H50A C50 H50B . . 107.6 ?
C2S C1S H1S1 . . 109.5 ?
C2S C1S H1S2 . . 109.5 ?
H1S1 C1S H1S2 . . 109.5 ?
C2S C1S H1S3 . . 109.5 ?
H1S1 C1S H1S3 . . 109.5 ?
H1S2 C1S H1S3 . . 109.5 ?
O3S C2S C1S . . 109.3(10) ?
O3S C2S H2S1 . . 109.8 ?
C1S C2S H2S1 . . 109.8 ?
O3S C2S H2S2 . . 109.8 ?
C1S C2S H2S2 . . 109.8 ?
H2S1 C2S H2S2 . . 108.3 ?
C2S O3S C4S . . 111.2(7) ?
O3S C4S C5S . . 107.3(10) ?
O3S C4S H4S1 . . 110.3 ?
C5S C4S H4S1 . . 110.3 ?
O3S C4S H4S2 . . 110.3 ?
C5S C4S H4S2 . . 110.3 ?
H4S1 C4S H4S2 . . 108.5 ?
C4S C5S H5S1 . . 109.5 ?
C4S C5S H5S2 . . 109.5 ?
H5S1 C5S H5S2 . . 109.5 ?
C4S C5S H5S3 . . 109.5 ?
H5S1 C5S H5S3 . . 109.5 ?
H5S2 C5S H5S3 . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . -179.8(2) ?
C14 C1 C2 C3 . . . . -1.6(4) ?
C1 C2 C3 C4 . . . . 1.6(5) ?
C2 C3 C4 C5 . . . . 0.4(4) ?
C3 C4 C5 C6 . . . . 177.7(2) ?
C3 C4 C5 C14 . . . . -2.4(4) ?
C4 C5 C6 C7 . . . . -179.2(2) ?
C14 C5 C6 C7 . . . . 0.9(3) ?
C5 C6 C7 C8 . . . . -179.33(19) ?
C5 C6 C7 C12 . . . . -1.7(3) ?
C6 C7 C8 C9 . . . . 177.29(19) ?
C12 C7 C8 C9 . . . . -0.3(3) ?
C7 C8 C9 C10 . . . . 2.5(3) ?
C8 C9 C10 C11 . . . . -1.9(3) ?
C9 C10 C11 N3 . . . . 176.26(17) ?
C9 C10 C11 C12 . . . . -0.9(3) ?
C10 C11 C12 C13 . . . . -176.93(18) ?
N3 C11 C12 C13 . . . . 5.8(3) ?
C10 C11 C12 C7 . . . . 2.9(3) ?
N3 C11 C12 C7 . . . . -174.35(16) ?
C6 C7 C12 C13 . . . . -0.2(3) ?
C8 C7 C12 C13 . . . . 177.51(17) ?
C6 C7 C12 C11 . . . . 180.00(17) ?
C8 C7 C12 C11 . . . . -2.3(3) ?
C11 C12 C13 C14 . . . . -177.23(18) ?
C7 C12 C13 C14 . . . . 2.9(3) ?
C12 C13 C14 C1 . . . . 175.81(18) ?
C12 C13 C14 C5 . . . . -3.8(3) ?
C2 C1 C14 C13 . . . . -179.9(2) ?
N1 C1 C14 C13 . . . . -1.7(3) ?
C2 C1 C14 C5 . . . . -0.3(3) ?
N1 C1 C14 C5 . . . . 177.86(18) ?
C6 C5 C14 C13 . . . . 1.8(3) ?
C4 C5 C14 C13 . . . . -178.1(2) ?
C6 C5 C14 C1 . . . . -177.78(19) ?
C4 C5 C14 C1 . . . . 2.3(3) ?
C2 C1 N1 C15 . . . . -33.0(3) ?
C14 C1 N1 C15 . . . . 148.9(2) ?
C1 N1 C15 C18 . . . . 172.2(2) ?
C1 N1 C15 C16 . . . . -13.3(4) ?
N1 C15 C16 O1 . . . . 2.3(5) ?
C18 C15 C16 O1 . . . . 178.2(3) ?
N1 C15 C16 C17 . . . . -176.0(3) ?
C18 C15 C16 C17 . . . . -0.15(18) ?
O1 C16 C17 O2 . . . . -1.3(6) ?
C15 C16 C17 O2 . . . . 177.0(3) ?
O1 C16 C17 C18 . . . . -178.1(3) ?
C15 C16 C17 C18 . . . . 0.15(17) ?
N1 C15 C18 N2 . . . . -2.0(4) ?
C16 C15 C18 N2 . . . . -178.2(3) ?
N1 C15 C18 C17 . . . . 176.3(2) ?
C16 C15 C18 C17 . . . . 0.16(18) ?
O2 C17 C18 N2 . . . . 1.2(5) ?
C16 C17 C18 N2 . . . . 178.1(3) ?
O2 C17 C18 C15 . . . . -177.1(3) ?
C16 C17 C18 C15 . . . . -0.15(18) ?
C15 C18 N2 C23 . . . . 179.6(2) ?
C17 C18 N2 C23 . . . . 1.9(4) ?
C10 C11 N3 C19 . . . . 11.3(3) ?
C12 C11 N3 C19 . . . . -171.52(18) ?
C11 N3 C19 C22 . . . . -157.64(19) ?
C11 N3 C19 C20 . . . . 22.2(3) ?
N3 C19 C20 O3 . . . . 6.8(4) ?
C22 C19 C20 O3 . . . . -173.3(3) ?
N3 C19 C20 C21 . . . . -174.7(2) ?
C22 C19 C20 C21 . . . . 5.12(15) ?
O3 C20 C21 O4 . . . . -9.4(4) ?
C19 C20 C21 O4 . . . . 172.1(2) ?
O3 C20 C21 C22 . . . . 173.6(3) ?
C19 C20 C21 C22 . . . . -4.89(14) ?
N3 C19 C22 N4 . . . . -3.4(4) ?
C20 C19 C22 N4 . . . . 176.7(2) ?
N3 C19 C22 C21 . . . . 174.6(2) ?
C20 C19 C22 C21 . . . . -5.26(15) ?
O4 C21 C22 N4 . . . . 6.2(4) ?
C20 C21 C22 N4 . . . . -176.8(2) ?
O4 C21 C22 C19 . . . . -171.9(2) ?
C20 C21 C22 C19 . . . . 5.10(15) ?
C19 C22 N4 C31 . . . . 173.6(2) ?
C21 C22 N4 C31 . . . . -3.7(3) ?
C18 N2 C23 C24 . . . . -137.2(2) ?
N2 C23 C24 C29 . . . . 94.8(3) ?
N2 C23 C24 C25 . . . . -82.4(3) ?
C29 C24 C25 C26 . . . . -0.7(3) ?
C23 C24 C25 C26 . . . . 176.5(2) ?
C24 C25 C26 C27 . . . . -0.2(4) ?
C25 C26 C27 C28 . . . . 1.4(3) ?
C26 C27 C28 C29 . . . . -1.5(3) ?
C26 C27 C28 C30 . . . . -178.6(2) ?
C25 C24 C29 C28 . . . . 0.4(3) ?
C23 C24 C29 C28 . . . . -176.71(19) ?
C27 C28 C29 C24 . . . . 0.7(3) ?
C30 C28 C29 C24 . . . . 177.69(19) ?
C27 C28 C30 N5 . . . . -60.9(3) ?
C29 C28 C30 N5 . . . . 122.1(2) ?
C22 N4 C31 C32 . . . . 85.1(3) ?
N4 C31 C32 C33 . . . . -16.6(3) ?
N4 C31 C32 C37 . . . . 166.01(19) ?
C37 C32 C33 C34 . . . . 0.2(3) ?
C31 C32 C33 C34 . . . . -177.2(2) ?
C32 C33 C34 C35 . . . . -1.3(3) ?
C33 C34 C35 C36 . . . . 1.4(3) ?
C34 C35 C36 C37 . . . . -0.3(3) ?
C34 C35 C36 C38 . . . . 175.71(18) ?
C35 C36 C37 C32 . . . . -0.8(3) ?
C38 C36 C37 C32 . . . . -176.77(18) ?
C33 C32 C37 C36 . . . . 0.9(3) ?
C31 C32 C37 C36 . . . . 178.42(19) ?
C35 C36 C38 N6 . . . . 86.0(2) ?
C37 C36 C38 N6 . . . . -98.1(2) ?
C28 C30 N5 C50 . . . . 157.51(18) ?
C28 C30 N5 C39 . . . . -81.4(2) ?
C28 C30 N5 Na1 . . . . 37.1(2) ?
C50 N5 C39 C40 . . . . -164.32(19) ?
C30 N5 C39 C40 . . . . 76.0(2) ?
Na1 N5 C39 C40 . . . . -54.3(2) ?
N5 C39 C40 O5 . . . . 58.4(2) ?
C39 C40 O5 C41 . . . . -166.87(18) ?
C39 C40 O5 Na1 . . . . -27.4(2) ?
C40 O5 C41 C42 . . . . 172.93(17) ?
Na1 O5 C41 C42 . . . . 32.1(2) ?
O5 C41 C42 O6 . . . . -60.9(2) ?
C41 C42 O6 C43 . . . . -168.81(18) ?
C41 C42 O6 Na1 . . . . 59.17(19) ?
C42 O6 C43 C44 . . . . -171.74(17) ?
Na1 O6 C43 C44 . . . . -44.8(2) ?
O6 C43 C44 N6 . . . . 61.4(2) ?
C43 C44 N6 C38 . . . . -170.74(16) ?
C43 C44 N6 C45 . . . . 70.0(2) ?
C43 C44 N6 Na1 . . . . -44.17(18) ?
C36 C38 N6 C44 . . . . 77.5(2) ?
C36 C38 N6 C45 . . . . -160.73(17) ?
C36 C38 N6 Na1 . . . . -41.2(2) ?
C44 N6 C45 C46 . . . . -147.32(18) ?
C38 N6 C45 C46 . . . . 91.8(2) ?
Na1 N6 C45 C46 . . . . -34.48(19) ?
N6 C45 C46 O7 . . . . 67.8(2) ?
C45 C46 O7 C47 . . . . 174.33(18) ?
C45 C46 O7 Na1 . . . . -64.26(17) ?
C46 O7 C47 C48 . . . . 72.6(2) ?
Na1 O7 C47 C48 . . . . -49.1(2) ?
O7 C47 C48 O8 . . . . 48.6(3) ?
C47 C48 O8 C49 . . . . 161.03(19) ?
C47 C48 O8 Na1 . . . . -23.7(2) ?
C48 O8 C49 C50 . . . . 166.29(19) ?
Na1 O8 C49 C50 . . . . -8.8(3) ?
C39 N5 C50 C49 . . . . 59.7(2) ?
C30 N5 C50 C49 . . . . -178.89(18) ?
Na1 N5 C50 C49 . . . . -48.1(2) ?
O8 C49 C50 N5 . . . . 40.8(3) ?
C1S C2S O3S C4S . . . . -179.0(7) ?
C2S O3S C4S C5S . . . . 177.5(17) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N Br1^a . 0.83(3) 2.57(3) 3.4012(19) 172.(2) ?
N1 H1N Br1A^b . 0.83(3) 2.67(3) 3.471(8) 161.(2) ?
N2 H2N Br1^a . 0.87(3) 2.67(3) 3.497(2) 161.(2) ?
N2 H2N Br1A^b . 0.87(3) 2.45(3) 3.265(8) 158.(2) ?
N3 H3N Br1^a . 0.82(2) 2.66(2) 3.4674(19) 168.3(19) ?
N3 H3N Br1A^b . 0.82(2) 2.68(2) 3.462(7) 159.3(19) ?
N4 H4N Br1^a . 0.81(2) 2.58(2) 3.367(2) 165.(2) ?
N4 H4N Br1A^b . 0.81(2) 2.35(2) 3.144(9) 166.(2) ?


####################################################################### 
# 
# 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_3_CH3COOK
_database_code_depnum_ccdc_archive 'CCDC 2323922'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2024-01-07 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;

# start Validation Reply Form 
_vrf_THETM01_3_CH3COOK           
; 
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal is very small and diffracts up to 1.3A resolution.
;

_vrf_PLAT201_3_CH3COOK           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 59 Report
RESPONSE: Because of limited number of reflections (resolution up to 1.3A)
only some of the heaviest atoms in the structure were refined anisotropically. 
;

_vfr_PLAT088_3_CH3COOK           
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.91 Note  
RESPONSE: Limited number of reflection (resolution up to 1.3A)
;

_vfr_PLAT340_3_CH3COOK           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02146 Ang. 
RESPONSE: The crystal is very small and diffracts up to 1.3A resolution.
;

# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H63 K N8 O11'
_chemical_formula_iupac          ?
_chemical_formula_weight         1063.24

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.319(2)
_cell_length_b                   12.8227(16)
_cell_length_c                   24.862(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.564(5)
_cell_angle_gamma                90
_cell_volume                     5444.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2203
_cell_measurement_theta_min      3.6061
_cell_measurement_theta_max      36.2566
_cell_measurement_temperature    130.0(5)

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.005
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248

_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      130.0(5)

_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ο scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            14460
_diffrn_reflns_av_R_equivalents  0.1390
_diffrn_reflns_av_unetI/netI     0.1215
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         36.39
_diffrn_reflns_theta_full        36.39
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             2591
_reflns_number_gt                1544
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0902
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2241
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.098
_refine_ls_number_reflns         2591
_refine_ls_number_parameters     376
_refine_ls_number_restraints     21
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1032P)²+14.1118P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00079(15)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2019 (Bruker Nano, Inc., 2019)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K K1 0.1855(2) 0.3213(3) 0.18000(15) 0.0456(15) Uani d . . . 1.0 . .
C C1 0.8368(9) 0.3565(12) 0.3913(7) 0.031(5) Uiso d . . . 1.0 . .
C C2 0.8953(9) 0.3676(12) 0.4368(7) 0.041(6) Uiso d . . . 1.0 . .
H H2 0.88232 0.369476 0.472487 0.05 Uiso calc U . R 1.0 . .
C C3 0.9735(10) 0.3758(12) 0.4293(7) 0.046(6) Uiso d . . . 1.0 . .
H H3 1.012498 0.385951 0.4605 0.055 Uiso calc U . R 1.0 . .
C C4 0.9958(10) 0.3702(12) 0.3810(7) 0.038(5) Uiso d . . . 1.0 . .
H H4 1.049742 0.373138 0.378069 0.045 Uiso calc U . R 1.0 . .
C C5 0.9376(9) 0.3597(12) 0.3334(7) 0.027(5) Uiso d . . . 1.0 . .
C C6 0.9594(9) 0.3601(12) 0.2824(6) 0.036(5) Uiso d . . . 1.0 . .
H H6 1.013392 0.365844 0.279801 0.043 Uiso calc U . R 1.0 . .
C C7 0.9035(9) 0.3522(12) 0.2334(7) 0.030(5) Uiso d . . . 1.0 . .
C C8 0.9243(9) 0.3561(11) 0.1812(6) 0.036(5) Uiso d . . . 1.0 . .
H H8 0.977171 0.36893 0.177451 0.043 Uiso calc U . R 1.0 . .
C C9 0.8682(10) 0.3413(12) 0.1349(7) 0.046(6) Uiso d . . . 1.0 . .
H H9 0.882483 0.343394 0.09969 0.055 Uiso calc U . R 1.0 . .
C C10 0.7908(9) 0.3234(12) 0.1408(7) 0.038(5) Uiso d . . . 1.0 . .
H H10 0.753071 0.314372 0.108755 0.046 Uiso calc U . R 1.0 . .
C C11 0.7666(9) 0.3183(12) 0.1891(6) 0.022(5) Uiso d . . . 1.0 . .
C C12 0.8237(9) 0.3351(12) 0.2396(7) 0.036(5) Uiso d . . . 1.0 . .
C C13 0.8033(9) 0.3364(11) 0.2911(6) 0.031(5) Uiso d . . . 1.0 . .
H H13 0.750025 0.326228 0.294455 0.037 Uiso calc U . R 1.0 . .
C C14 0.8600(9) 0.3525(11) 0.3399(7) 0.026(5) Uiso d . . . 1.0 . .
N N1 0.7580(8) 0.3527(10) 0.3975(5) 0.039(4) Uiso d . . . 1.0 . .
H H1N 0.724166 0.380423 0.371009 0.047 Uiso calc U . R 1.0 . .
C C15 0.7284(9) 0.3116(13) 0.4389(7) 0.033(5) Uiso d . . . 1.0 . .
C C16 0.7554(13) 0.2421(15) 0.4840(8) 0.041(6) Uiso d . . . 1.0 . .
O O1 0.8195(7) 0.1992(9) 0.5040(4) 0.049(4) Uani d . . . 1.0 . .
C C17 0.6768(11) 0.2370(14) 0.4975(8) 0.032(6) Uiso d . . . 1.0 . .
O O2 0.6409(6) 0.1913(8) 0.5297(4) 0.036(3) Uani d U . . 1.0 . .
C C18 0.6538(10) 0.3106(13) 0.4530(6) 0.033(5) Uiso d . . . 1.0 . .
N N2 0.5873(8) 0.3605(10) 0.4311(5) 0.045(4) Uiso d . . . 1.0 . .
H H2N 0.587615 0.402365 0.403075 0.054 Uiso calc U . R 1.0 . .
N N3 0.6903(7) 0.2968(9) 0.1942(5) 0.031(4) Uiso d . . . 1.0 . .
H H3N 0.672113 0.324509 0.221965 0.037 Uiso calc U . R 1.0 . .
C C19 0.6398(9) 0.2344(13) 0.1584(6) 0.025(5) Uiso d . . . 1.0 . .
C C20 0.6491(12) 0.1570(15) 0.1186(7) 0.041(7) Uiso d . . . 1.0 . .
O O3 0.7036(7) 0.1139(9) 0.1005(5) 0.054(4) Uani d . . . 1.0 . .
C C21 0.5624(11) 0.1403(15) 0.1092(8) 0.039(6) Uiso d . . . 1.0 . .
O O4 0.5133(7) 0.0869(9) 0.0821(5) 0.060(4) Uani d U . . 1.0 . .
C C22 0.5601(10) 0.2211(12) 0.1514(6) 0.026(5) Uiso d . . . 1.0 . .
N N4 0.5039(7) 0.2666(10) 0.1726(5) 0.035(4) Uiso d . . . 1.0 . .
H H4N 0.516503 0.310589 0.199843 0.042 Uiso calc U . R 1.0 . .
C C23 0.5155(9) 0.3465(13) 0.4530(6) 0.045(6) Uiso d . . . 1.0 . .
H H23A 0.485916 0.412859 0.449725 0.054 Uiso calc U . R 1.0 . .
H H23B 0.52862 0.328909 0.492205 0.054 Uiso calc U . R 1.0 . .
C C24 0.4648(10) 0.2618(14) 0.4239(7) 0.044(6) Uiso d . . . 1.0 . .
C C25 0.4600(10) 0.1643(14) 0.4482(7) 0.054(6) Uiso d . . . 1.0 . .
H H25 0.486485 0.152484 0.484328 0.064 Uiso calc U . R 1.0 . .
C C26 0.4159(9) 0.0836(14) 0.4195(7) 0.053(6) Uiso d . . . 1.0 . .
H H26 0.414032 0.016633 0.435621 0.063 Uiso calc U . R 1.0 . .
C C27 0.3749(10) 0.1028(15) 0.3668(7) 0.060(6) Uiso d . . . 1.0 . .
H H27 0.347302 0.047398 0.346681 0.072 Uiso calc U . R 1.0 . .
C C28 0.3738(9) 0.2013(15) 0.3436(7) 0.044(6) Uiso d . . . 1.0 . .
C C29 0.4182(9) 0.2802(14) 0.3731(7) 0.044(6) Uiso d . . . 1.0 . .
H H29 0.416635 0.348472 0.35815 0.052 Uiso calc U . R 1.0 . .
C C30 0.3209(8) 0.2274(13) 0.2901(6) 0.038(5) Uiso d . . . 1.0 . .
H H30A 0.338072 0.294809 0.276648 0.046 Uiso calc U . R 1.0 . .
H H30B 0.328085 0.173432 0.262928 0.046 Uiso calc U . R 1.0 . .
C C31 0.4200(9) 0.2457(13) 0.1518(6) 0.045(6) Uiso d . . . 1.0 . .
H H31A 0.390579 0.248507 0.182658 0.054 Uiso calc U . R 1.0 . .
H H31B 0.414739 0.174268 0.136514 0.054 Uiso calc U . R 1.0 . .
C C32 0.3837(10) 0.3224(14) 0.1082(7) 0.046(6) Uiso d . . . 1.0 . .
C C33 0.4240(10) 0.4033(13) 0.0910(6) 0.043(6) Uiso d . . . 1.0 . .
H H33 0.477897 0.412049 0.105603 0.052 Uiso calc U . R 1.0 . .
C C34 0.3870(10) 0.4745(14) 0.0518(7) 0.048(6) Uiso d . . . 1.0 . .
H H34 0.415603 0.531506 0.040679 0.058 Uiso calc U . R 1.0 . .
C C35 0.3076(10) 0.4607(14) 0.0293(7) 0.051(6) Uiso d . . . 1.0 . .
H H35 0.282579 0.507468 0.002223 0.061 Uiso calc U . R 1.0 . .
C C36 0.2662(9) 0.3787(14) 0.0468(7) 0.038(5) Uiso d . . . 1.0 . .
C C37 0.3042(9) 0.3083(14) 0.0856(6) 0.042(5) Uiso d . . . 1.0 . .
H H37 0.276239 0.250599 0.096687 0.05 Uiso calc U . R 1.0 . .
C C38 0.1784(9) 0.3667(13) 0.0251(6) 0.046(6) Uiso d . . . 1.0 . .
H H38A 0.165101 0.407863 -0.008837 0.056 Uiso calc U . R 1.0 . .
H H38B 0.167162 0.292548 0.015843 0.056 Uiso calc U . R 1.0 . .
N N5 0.2353(7) 0.2349(11) 0.2931(5) 0.041(4) Uiso d . . . 1.0 . .
C C39 0.2171(10) 0.3082(13) 0.3339(7) 0.050(6) Uiso d . . . 1.0 . .
H H39A 0.253169 0.29517 0.368581 0.06 Uiso calc U . R 1.0 . .
H H39B 0.163232 0.294513 0.340508 0.06 Uiso calc U . R 1.0 . .
C C40 0.2233(10) 0.4225(13) 0.3187(7) 0.048(6) Uiso d . . . 1.0 . .
H H40A 0.214912 0.467447 0.349553 0.058 Uiso calc U . R 1.0 . .
H H40B 0.276177 0.437148 0.310242 0.058 Uiso calc U . R 1.0 . .
O O5 0.1654(6) 0.4443(9) 0.2721(4) 0.046(4) Uani d U . . 1.0 . .
C C41 0.1626(10) 0.5513(13) 0.2611(6) 0.047(6) Uiso d . . . 1.0 . .
H H41A 0.215352 0.576585 0.257023 0.056 Uiso calc U . R 1.0 . .
H H41B 0.145626 0.58942 0.291695 0.056 Uiso calc U . R 1.0 . .
C C42 0.1050(9) 0.5716(13) 0.2084(6) 0.035(5) Uiso d . . . 1.0 . .
H H42A 0.053627 0.539568 0.210785 0.042 Uiso calc U . R 1.0 . .
H H42B 0.097248 0.647542 0.202709 0.042 Uiso calc U . R 1.0 . .
O O6 0.1360(6) 0.5276(8) 0.1645(4) 0.043(4) Uani d . . . 1.0 . .
C C43 0.0926(10) 0.5582(14) 0.1131(7) 0.048(6) Uiso d . . . 1.0 . .
H H43A 0.091229 0.63518 0.110331 0.058 Uiso calc U . R 1.0 . .
H H43B 0.038044 0.532616 0.109723 0.058 Uiso calc U . R 1.0 . .
C C44 0.1303(9) 0.5135(12) 0.0681(6) 0.040(5) Uiso d . . . 1.0 . .
H H44A 0.103883 0.542922 0.033034 0.048 Uiso calc U . R 1.0 . .
H H44B 0.185589 0.536383 0.073532 0.048 Uiso calc U . R 1.0 . .
N N6 0.1282(8) 0.4008(10) 0.0641(5) 0.043(4) Uiso d . . . 1.0 . .
C C45 0.0475(9) 0.3599(12) 0.0453(6) 0.037(5) Uiso d . . . 1.0 . .
H H45A 0.00993 0.401845 0.062239 0.044 Uiso calc U . R 1.0 . .
H H45B 0.034151 0.368829 0.005289 0.044 Uiso calc U . R 1.0 . .
C C46 0.0385(10) 0.2495(14) 0.0588(7) 0.051(6) Uiso d . . . 1.0 . .
H H46A -0.014043 0.224715 0.041761 0.061 Uiso calc U . R 1.0 . .
H H46B 0.078143 0.20729 0.044126 0.061 Uiso calc U . R 1.0 . .
O O7 0.0478(6) 0.2368(9) 0.1158(5) 0.050(4) Uani d . . . 1.0 . .
C C47 0.0268(11) 0.1352(15) 0.1313(7) 0.059(6) Uiso d . . . 1.0 . .
H H47A 0.062767 0.083328 0.119421 0.071 Uiso calc U . R 1.0 . .
H H47B -0.026988 0.118861 0.112856 0.071 Uiso calc U . R 1.0 . .
C C48 0.0305(10) 0.1278(13) 0.1911(7) 0.047(6) Uiso d . . . 1.0 . .
H H48A -0.000112 0.185222 0.2039 0.057 Uiso calc U . R 1.0 . .
H H48B 0.007513 0.060814 0.200408 0.057 Uiso calc U . R 1.0 . .
O O8 0.1093(6) 0.1341(8) 0.2171(4) 0.046(4) Uani d . . . 1.0 . .
C C49 0.1153(10) 0.1278(14) 0.2760(7) 0.054(6) Uiso d . . . 1.0 . .
H H49A 0.091734 0.061926 0.286293 0.064 Uiso calc U . R 1.0 . .
H H49B 0.087176 0.186862 0.28961 0.064 Uiso calc U . R 1.0 . .
C C50 0.2001(9) 0.1316(13) 0.3000(7) 0.050(6) Uiso d . . . 1.0 . .
H H50A 0.206315 0.115007 0.339385 0.06 Uiso calc U . R 1.0 . .
H H50B 0.228417 0.077856 0.282395 0.06 Uiso calc U . R 1.0 . .
O O1O 0.6361(6) 0.4686(8) 0.3353(4) 0.041(4) Uani d . . . 1.0 . .
O O2O 0.5941(6) 0.3670(11) 0.2641(5) 0.069(5) Uani d . . . 1.0 . .
C C1O 0.5895(13) 0.4406(19) 0.2935(10) 0.050(7) Uiso d . . . 1.0 . .
C C2O1 0.5196(12) 0.5100(17) 0.2775(8) 0.100(8) Uiso d . P . 0.6(2) A 1
H H2O1 0.49144 0.517217 0.30841 0.15 Uiso calc U P R 0.6(2) A 1
H H2O2 0.484812 0.479285 0.246488 0.15 Uiso calc U P R 0.6(2) A 1
H H2O3 0.53705 0.578858 0.26731 0.15 Uiso calc U P R 0.6(2) A 1
C C2O2 0.5196(12) 0.5100(17) 0.2775(8) 0.100(8) Uiso d . P . 0.4(2) A 2
H H2O4 0.521311 0.567149 0.303895 0.15 Uiso calc U P R 0.4(2) A 2
H H2O5 0.520392 0.538757 0.24111 0.15 Uiso calc U P R 0.4(2) A 2
H H2O6 0.471598 0.469454 0.277204 0.15 Uiso calc U P R 0.4(2) A 2
O O1W 0.2451(7) 0.1212(9) 0.1631(5) 0.058(4) Uani d . . D 1.0 . .
H H1W1 0.202(6) 0.118(12) 0.179(6) 0.087 Uiso d U . D 1.0 . .
H H1W2 0.286(6) 0.077(10) 0.169(6) 0.087 Uiso d U . D 1.0 . .
N N1S 0.3237(8) 0.4596(13) 0.2059(6) 0.061(5) Uiso d . . . 1.0 . .
C C1S 0.3406(10) 0.5333(16) 0.1871(7) 0.046(6) Uiso d . . . 1.0 . .
C C2S 0.3666(11) 0.6341(16) 0.1666(8) 0.089(8) Uiso d . . . 1.0 . .
H H2S1 0.32368 0.664681 0.140766 0.134 Uiso calc U . R 1.0 . .
H H2S2 0.411664 0.622061 0.148256 0.134 Uiso calc U . R 1.0 . .
H H2S3 0.381535 0.681975 0.197306 0.134 Uiso calc U . R 1.0 . .
N N1T 1.1744(13) 0.4132(15) 0.4817(7) 0.119(8) Uiso d . . . 1.0 . .
C C1T 1.2407(16) 0.4181(18) 0.4878(9) 0.095(8) Uiso d . . . 1.0 . .
C C2T 1.3251(10) 0.4168(15) 0.4953(7) 0.073(7) Uiso d . . . 1.0 . .
H H2T1 1.342738 0.35179 0.480509 0.11 Uiso calc U . R 1.0 . .
H H2T2 1.346371 0.421365 0.53431 0.11 Uiso calc U . R 1.0 . .
H H2T3 1.343569 0.4763 0.47622 0.11 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O6 . 2.788(11) ?
K1 O1W . 2.822(12) ?
K1 O5 . 2.849(11) ?
K1 O7 . 2.854(11) ?
K1 O8 . 2.959(11) ?
K1 N1S . 2.963(16) ?
K1 N5 . 3.013(13) ?
K1 N6 . 3.062(13) ?
K1 C37 . 3.372(16) ?
K1 C30 . 3.508(15) ?
K1 H1W1 . 2.63(15) ?
C1 C2 . 1.395(18) ?
C1 N1 . 1.399(16) ?
C1 C14 . 1.404(18) ?
C2 C3 . 1.401(19) ?
C2 H2 . 0.95 ?
C3 C4 . 1.322(18) ?
C3 H3 . 0.95 ?
C4 C5 . 1.428(18) ?
C4 H4 . 0.95 ?
C5 C14 . 1.382(17) ?
C5 C6 . 1.384(18) ?
C6 C7 . 1.428(18) ?
C6 H6 . 0.95 ?
C7 C8 . 1.405(18) ?
C7 C12 . 1.433(18) ?
C8 C9 . 1.390(18) ?
C8 H8 . 0.95 ?
C9 C10 . 1.391(18) ?
C9 H9 . 0.95 ?
C10 C11 . 1.337(17) ?
C10 H10 . 0.95 ?
C11 N3 . 1.377(15) ?
C11 C12 . 1.479(18) ?
C12 C13 . 1.382(18) ?
C13 C14 . 1.443(18) ?
C13 H13 . 0.95 ?
N1 C15 . 1.332(17) ?
N1 H1N . 0.88 ?
C15 C18 . 1.394(18) ?
C15 C16 . 1.45(2) ?
C16 O1 . 1.264(19) ?
C16 C17 . 1.46(2) ?
C16 C18 . 2.00(3) ?
C17 O2 . 1.239(18) ?
C17 C18 . 1.46(2) ?
C18 N2 . 1.351(17) ?
N2 C23 . 1.448(16) ?
N2 H2N . 0.88 ?
N3 C19 . 1.391(16) ?
N3 H3N . 0.88 ?
C19 C22 . 1.373(18) ?
C19 C20 . 1.43(2) ?
C20 O3 . 1.241(18) ?
C20 C21 . 1.50(2) ?
C20 C22 . 2.03(3) ?
C21 O4 . 1.206(18) ?
C21 C22 . 1.48(2) ?
C22 N4 . 1.317(16) ?
N4 C31 . 1.484(16) ?
N4 H4N . 0.88 ?
C23 C24 . 1.504(19) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.40(2) ?
C24 C29 . 1.402(19) ?
C25 C26 . 1.41(2) ?
C25 H25 . 0.95 ?
C26 C27 . 1.41(2) ?
C26 H26 . 0.95 ?
C27 C28 . 1.39(2) ?
C27 H27 . 0.95 ?
C28 C29 . 1.402(19) ?
C28 C30 . 1.521(19) ?
C29 H29 . 0.95 ?
C30 N5 . 1.499(16) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.52(2) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 C33 . 1.359(19) ?
C32 C37 . 1.408(18) ?
C33 C34 . 1.408(19) ?
C33 H33 . 0.95 ?
C34 C35 . 1.408(19) ?
C34 H34 . 0.95 ?
C35 C36 . 1.384(19) ?
C35 H35 . 0.95 ?
C36 C37 . 1.403(19) ?
C36 C38 . 1.534(19) ?
C37 H37 . 0.95 ?
C38 N6 . 1.472(17) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
N5 C39 . 1.455(17) ?
N5 C50 . 1.480(17) ?
C39 C40 . 1.52(2) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
C40 O5 . 1.429(16) ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
O5 C41 . 1.398(16) ?
C41 C42 . 1.531(18) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 O6 . 1.412(16) ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
O6 C43 . 1.426(16) ?
C43 C44 . 1.498(18) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 N6 . 1.449(17) ?
C44 H44A . 0.99 ?
C44 H44B . 0.99 ?
N6 C45 . 1.493(16) ?
C45 C46 . 1.470(19) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C46 O7 . 1.409(17) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
O7 C47 . 1.422(19) ?
C47 C48 . 1.480(19) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 O8 . 1.413(16) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
O8 C49 . 1.452(17) ?
C49 C50 . 1.491(19) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
O1O C1O . 1.26(2) ?
O2O C1O . 1.20(2) ?
C1O C2O2 . 1.50(2) ?
C1O C2O1 . 1.50(2) ?
C2O1 H2O1 . 0.98 ?
C2O1 H2O2 . 0.98 ?
C2O1 H2O3 . 0.98 ?
C2O2 H2O4 . 0.98 ?
C2O2 H2O5 . 0.98 ?
C2O2 H2O6 . 0.98 ?
O1W H1W1 . 0.90(2) ?
O1W H1W2 . 0.90(2) ?
N1S C1S . 1.114(19) ?
C1S C2S . 1.49(2) ?
C2S H2S1 . 0.98 ?
C2S H2S2 . 0.98 ?
C2S H2S3 . 0.98 ?
N1T C1T . 1.14(2) ?
C1T C2T . 1.44(2) ?
C2T H2T1 . 0.98 ?
C2T H2T2 . 0.98 ?
C2T H2T3 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 K1 O1W . . 162.4(4) ?
O6 K1 O5 . . 60.6(3) ?
O1W K1 O5 . . 136.0(4) ?
O6 K1 O7 . . 94.3(3) ?
O1W K1 O7 . . 82.2(3) ?
O5 K1 O7 . . 117.2(3) ?
O6 K1 O8 . . 132.1(3) ?
O1W K1 O8 . . 60.2(3) ?
O5 K1 O8 . . 94.5(3) ?
O7 K1 O8 . . 59.5(3) ?
O6 K1 N1S . . 71.4(4) ?
O1W K1 N1S . . 105.9(4) ?
O5 K1 N1S . . 72.3(4) ?
O7 K1 N1S . . 156.7(4) ?
O8 K1 N1S . . 143.5(4) ?
O6 K1 N5 . . 120.8(4) ?
O1W K1 N5 . . 75.5(4) ?
O5 K1 N5 . . 60.5(3) ?
O7 K1 N5 . . 117.8(4) ?
O8 K1 N5 . . 58.9(3) ?
N1S K1 N5 . . 85.5(4) ?
O6 K1 N6 . . 60.7(3) ?
O1W K1 N6 . . 103.4(4) ?
O5 K1 N6 . . 120.5(3) ?
O7 K1 N6 . . 59.3(3) ?
O8 K1 N6 . . 118.2(3) ?
N1S K1 N6 . . 97.4(4) ?
N5 K1 N6 . . 177.1(4) ?
O6 K1 C37 . . 99.2(4) ?
O1W K1 C37 . . 64.6(4) ?
O5 K1 C37 . . 139.2(4) ?
O7 K1 C37 . . 98.1(4) ?
O8 K1 C37 . . 122.1(4) ?
N1S K1 C37 . . 67.5(4) ?
N5 K1 C37 . . 121.2(4) ?
N6 K1 C37 . . 60.1(4) ?
O6 K1 C30 . . 125.7(4) ?
O1W K1 C30 . . 65.9(4) ?
O5 K1 C30 . . 73.6(3) ?
O7 K1 C30 . . 134.0(4) ?
O8 K1 C30 . . 75.7(3) ?
N1S K1 C30 . . 68.0(4) ?
N5 K1 C30 . . 25.1(3) ?
N6 K1 C30 . . 156.7(4) ?
C37 K1 C30 . . 96.9(4) ?
O6 K1 H1W1 . . 167.(3) ?
O1W K1 H1W1 . . 18.6(5) ?
O5 K1 H1W1 . . 126.(3) ?
O7 K1 H1W1 . . 73.(3) ?
O8 K1 H1W1 . . 41.6(6) ?
N1S K1 H1W1 . . 121.(2) ?
N5 K1 H1W1 . . 68.(3) ?
N6 K1 H1W1 . . 110.(3) ?
C37 K1 H1W1 . . 82.3(12) ?
C30 K1 H1W1 . . 67.(4) ?
C2 C1 N1 . . 120.4(15) ?
C2 C1 C14 . . 117.6(15) ?
N1 C1 C14 . . 122.0(15) ?
C1 C2 C3 . . 119.1(16) ?
C1 C2 H2 . . 120.4 ?
C3 C2 H2 . . 120.4 ?
C4 C3 C2 . . 123.5(17) ?
C4 C3 H3 . . 118.2 ?
C2 C3 H3 . . 118.2 ?
C3 C4 C5 . . 119.0(17) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
C14 C5 C6 . . 121.8(15) ?
C14 C5 C4 . . 118.4(15) ?
C6 C5 C4 . . 119.8(15) ?
C5 C6 C7 . . 122.1(15) ?
C5 C6 H6 . . 119.0 ?
C7 C6 H6 . . 119.0 ?
C8 C7 C6 . . 122.9(15) ?
C8 C7 C12 . . 120.3(15) ?
C6 C7 C12 . . 116.7(15) ?
C9 C8 C7 . . 120.5(16) ?
C9 C8 H8 . . 119.7 ?
C7 C8 H8 . . 119.7 ?
C8 C9 C10 . . 119.3(17) ?
C8 C9 H9 . . 120.3 ?
C10 C9 H9 . . 120.3 ?
C11 C10 C9 . . 123.6(17) ?
C11 C10 H10 . . 118.2 ?
C9 C10 H10 . . 118.2 ?
C10 C11 N3 . . 122.8(15) ?
C10 C11 C12 . . 119.4(15) ?
N3 C11 C12 . . 117.9(14) ?
C13 C12 C7 . . 119.7(15) ?
C13 C12 C11 . . 123.4(15) ?
C7 C12 C11 . . 116.8(15) ?
C12 C13 C14 . . 122.5(15) ?
C12 C13 H13 . . 118.7 ?
C14 C13 H13 . . 118.7 ?
C5 C14 C1 . . 122.3(15) ?
C5 C14 C13 . . 116.7(15) ?
C1 C14 C13 . . 120.9(15) ?
C15 N1 C1 . . 127.3(14) ?
C15 N1 H1N . . 116.4 ?
C1 N1 H1N . . 116.4 ?
N1 C15 C18 . . 133.6(17) ?
N1 C15 C16 . . 136.5(17) ?
C18 C15 C16 . . 89.6(17) ?
O1 C16 C15 . . 136.2(18) ?
O1 C16 C17 . . 133.1(19) ?
C15 C16 C17 . . 90.7(19) ?
O1 C16 C18 . . 179.5(16) ?
C15 C16 C18 . . 44.1(10) ?
C17 C16 C18 . . 46.6(11) ?
O2 C17 C16 . . 139.3(18) ?
O2 C17 C18 . . 133.9(17) ?
C16 C17 C18 . . 86.8(18) ?
N2 C18 C15 . . 131.1(17) ?
N2 C18 C17 . . 136.0(17) ?
C15 C18 C17 . . 92.9(17) ?
N2 C18 C16 . . 177.2(15) ?
C15 C18 C16 . . 46.3(10) ?
C17 C18 C16 . . 46.6(10) ?
C18 N2 C23 . . 121.1(14) ?
C18 N2 H2N . . 119.4 ?
C23 N2 H2N . . 119.4 ?
C11 N3 C19 . . 124.6(13) ?
C11 N3 H3N . . 117.7 ?
C19 N3 H3N . . 117.7 ?
C22 C19 N3 . . 131.6(16) ?
C22 C19 C20 . . 93.0(17) ?
N3 C19 C20 . . 135.3(16) ?
O3 C20 C19 . . 137.6(18) ?
O3 C20 C21 . . 133.2(18) ?
C19 C20 C21 . . 89.0(18) ?
O3 C20 C22 . . 176.7(15) ?
C19 C20 C22 . . 42.4(10) ?
C21 C20 C22 . . 46.6(11) ?
O4 C21 C22 . . 133.9(17) ?
O4 C21 C20 . . 139.9(19) ?
C22 C21 C20 . . 86.2(18) ?
N4 C22 C19 . . 133.5(16) ?
N4 C22 C21 . . 134.6(16) ?
C19 C22 C21 . . 91.8(17) ?
N4 C22 C20 . . 177.6(13) ?
C19 C22 C20 . . 44.6(10) ?
C21 C22 C20 . . 47.2(10) ?
C22 N4 C31 . . 121.8(14) ?
C22 N4 H4N . . 119.1 ?
C31 N4 H4N . . 119.1 ?
N2 C23 C24 . . 112.3(13) ?
N2 C23 H23A . . 109.1 ?
C24 C23 H23A . . 109.1 ?
N2 C23 H23B . . 109.1 ?
C24 C23 H23B . . 109.1 ?
H23A C23 H23B . . 107.9 ?
C25 C24 C29 . . 118.3(18) ?
C25 C24 C23 . . 120.7(16) ?
C29 C24 C23 . . 120.9(16) ?
C24 C25 C26 . . 120.3(17) ?
C24 C25 H25 . . 119.8 ?
C26 C25 H25 . . 119.8 ?
C27 C26 C25 . . 119.4(18) ?
C27 C26 H26 . . 120.3 ?
C25 C26 H26 . . 120.3 ?
C28 C27 C26 . . 121.1(18) ?
C28 C27 H27 . . 119.4 ?
C26 C27 H27 . . 119.4 ?
C27 C28 C29 . . 118.1(16) ?
C27 C28 C30 . . 121.9(17) ?
C29 C28 C30 . . 119.8(16) ?
C28 C29 C24 . . 122.3(17) ?
C28 C29 H29 . . 118.9 ?
C24 C29 H29 . . 118.9 ?
N5 C30 C28 . . 115.3(13) ?
N5 C30 K1 . . 58.6(7) ?
C28 C30 K1 . . 170.1(11) ?
N5 C30 H30A . . 108.4 ?
C28 C30 H30A . . 108.4 ?
K1 C30 H30A . . 68.7 ?
N5 C30 H30B . . 108.4 ?
C28 C30 H30B . . 108.4 ?
K1 C30 H30B . . 81.4 ?
H30A C30 H30B . . 107.5 ?
N4 C31 C32 . . 113.4(13) ?
N4 C31 H31A . . 108.9 ?
C32 C31 H31A . . 108.9 ?
N4 C31 H31B . . 108.9 ?
C32 C31 H31B . . 108.9 ?
H31A C31 H31B . . 107.7 ?
C33 C32 C37 . . 119.5(17) ?
C33 C32 C31 . . 123.0(16) ?
C37 C32 C31 . . 117.5(16) ?
C32 C33 C34 . . 120.9(17) ?
C32 C33 H33 . . 119.6 ?
C34 C33 H33 . . 119.6 ?
C33 C34 C35 . . 119.8(17) ?
C33 C34 H34 . . 120.1 ?
C35 C34 H34 . . 120.1 ?
C36 C35 C34 . . 119.5(17) ?
C36 C35 H35 . . 120.2 ?
C34 C35 H35 . . 120.2 ?
C35 C36 C37 . . 119.8(16) ?
C35 C36 C38 . . 120.0(16) ?
C37 C36 C38 . . 120.2(16) ?
C36 C37 C32 . . 120.5(17) ?
C36 C37 K1 . . 100.1(10) ?
C32 C37 K1 . . 112.6(10) ?
C36 C37 H37 . . 119.7 ?
C32 C37 H37 . . 119.7 ?
K1 C37 H37 . . 55.7 ?
N6 C38 C36 . . 113.4(13) ?
N6 C38 H38A . . 108.9 ?
C36 C38 H38A . . 108.9 ?
N6 C38 H38B . . 108.9 ?
C36 C38 H38B . . 108.9 ?
H38A C38 H38B . . 107.7 ?
C39 N5 C50 . . 110.9(13) ?
C39 N5 C30 . . 114.0(13) ?
C50 N5 C30 . . 112.3(13) ?
C39 N5 K1 . . 110.6(9) ?
C50 N5 K1 . . 112.2(9) ?
C30 N5 K1 . . 96.3(8) ?
N5 C39 C40 . . 114.5(14) ?
N5 C39 H39A . . 108.6 ?
C40 C39 H39A . . 108.6 ?
N5 C39 H39B . . 108.6 ?
C40 C39 H39B . . 108.6 ?
H39A C39 H39B . . 107.6 ?
O5 C40 C39 . . 108.8(14) ?
O5 C40 H40A . . 109.9 ?
C39 C40 H40A . . 109.9 ?
O5 C40 H40B . . 109.9 ?
C39 C40 H40B . . 109.9 ?
H40A C40 H40B . . 108.3 ?
C41 O5 C40 . . 110.3(12) ?
C41 O5 K1 . . 113.0(9) ?
C40 O5 K1 . . 112.3(9) ?
O5 C41 C42 . . 109.3(13) ?
O5 C41 H41A . . 109.8 ?
C42 C41 H41A . . 109.8 ?
O5 C41 H41B . . 109.8 ?
C42 C41 H41B . . 109.8 ?
H41A C41 H41B . . 108.3 ?
O6 C42 C41 . . 108.4(13) ?
O6 C42 H42A . . 110.0 ?
C41 C42 H42A . . 110.0 ?
O6 C42 H42B . . 110.0 ?
C41 C42 H42B . . 110.0 ?
H42A C42 H42B . . 108.4 ?
C42 O6 C43 . . 111.8(12) ?
C42 O6 K1 . . 114.8(9) ?
C43 O6 K1 . . 119.3(9) ?
O6 C43 C44 . . 109.4(14) ?
O6 C43 H43A . . 109.8 ?
C44 C43 H43A . . 109.8 ?
O6 C43 H43B . . 109.8 ?
C44 C43 H43B . . 109.8 ?
H43A C43 H43B . . 108.2 ?
N6 C44 C43 . . 115.1(14) ?
N6 C44 H44A . . 108.5 ?
C43 C44 H44A . . 108.5 ?
N6 C44 H44B . . 108.5 ?
C43 C44 H44B . . 108.5 ?
H44A C44 H44B . . 107.5 ?
C44 N6 C38 . . 109.4(13) ?
C44 N6 C45 . . 112.5(13) ?
C38 N6 C45 . . 108.3(12) ?
C44 N6 K1 . . 105.5(9) ?
C38 N6 K1 . . 112.7(9) ?
C45 N6 K1 . . 108.5(9) ?
C46 C45 N6 . . 113.3(13) ?
C46 C45 H45A . . 108.9 ?
N6 C45 H45A . . 108.9 ?
C46 C45 H45B . . 108.9 ?
N6 C45 H45B . . 108.9 ?
H45A C45 H45B . . 107.7 ?
O7 C46 C45 . . 110.0(15) ?
O7 C46 H46A . . 109.7 ?
C45 C46 H46A . . 109.7 ?
O7 C46 H46B . . 109.7 ?
C45 C46 H46B . . 109.7 ?
H46A C46 H46B . . 108.2 ?
C46 O7 C47 . . 112.8(13) ?
C46 O7 K1 . . 117.7(9) ?
C47 O7 K1 . . 115.1(10) ?
O7 C47 C48 . . 111.2(15) ?
O7 C47 H47A . . 109.4 ?
C48 C47 H47A . . 109.4 ?
O7 C47 H47B . . 109.4 ?
C48 C47 H47B . . 109.4 ?
H47A C47 H47B . . 108.0 ?
O8 C48 C47 . . 109.5(14) ?
O8 C48 H48A . . 109.8 ?
C47 C48 H48A . . 109.8 ?
O8 C48 H48B . . 109.8 ?
C47 C48 H48B . . 109.8 ?
H48A C48 H48B . . 108.2 ?
C48 O8 C49 . . 111.1(12) ?
C48 O8 K1 . . 110.5(9) ?
C49 O8 K1 . . 113.5(9) ?
O8 C49 C50 . . 107.6(14) ?
O8 C49 H49A . . 110.2 ?
C50 C49 H49A . . 110.2 ?
O8 C49 H49B . . 110.2 ?
C50 C49 H49B . . 110.2 ?
H49A C49 H49B . . 108.5 ?
N5 C50 C49 . . 112.4(14) ?
N5 C50 H50A . . 109.1 ?
C49 C50 H50A . . 109.1 ?
N5 C50 H50B . . 109.1 ?
C49 C50 H50B . . 109.1 ?
H50A C50 H50B . . 107.9 ?
O2O C1O O1O . . 129.(2) ?
O2O C1O C2O2 . . 116.(2) ?
O1O C1O C2O2 . . 115.(2) ?
O2O C1O C2O1 . . 116.(2) ?
O1O C1O C2O1 . . 115.(2) ?
C1O C2O1 H2O1 . . 109.5 ?
C1O C2O1 H2O2 . . 109.5 ?
H2O1 C2O1 H2O2 . . 109.5 ?
C1O C2O1 H2O3 . . 109.5 ?
H2O1 C2O1 H2O3 . . 109.5 ?
H2O2 C2O1 H2O3 . . 109.5 ?
C1O C2O2 H2O4 . . 109.5 ?
C1O C2O2 H2O5 . . 109.5 ?
H2O4 C2O2 H2O5 . . 109.5 ?
C1O C2O2 H2O6 . . 109.5 ?
H2O4 C2O2 H2O6 . . 109.5 ?
H2O5 C2O2 H2O6 . . 109.5 ?
K1 O1W H1W1 . . 68.(10) ?
K1 O1W H1W2 . . 148.(10) ?
H1W1 O1W H1W2 . . 125.(5) ?
C1S N1S K1 . . 132.5(14) ?
N1S C1S C2S . . 175.(2) ?
C1S C2S H2S1 . . 109.5 ?
C1S C2S H2S2 . . 109.5 ?
H2S1 C2S H2S2 . . 109.5 ?
C1S C2S H2S3 . . 109.5 ?
H2S1 C2S H2S3 . . 109.5 ?
H2S2 C2S H2S3 . . 109.5 ?
N1T C1T C2T . . 176.(3) ?
C1T C2T H2T1 . . 109.5 ?
C1T C2T H2T2 . . 109.5 ?
H2T1 C2T H2T2 . . 109.5 ?
C1T C2T H2T3 . . 109.5 ?
H2T1 C2T H2T3 . . 109.5 ?
H2T2 C2T H2T3 . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . -177.2(14) ?
C14 C1 C2 C3 . . . . 1.(2) ?
C1 C2 C3 C4 . . . . -2.(3) ?
C2 C3 C4 C5 . . . . 3.(3) ?
C3 C4 C5 C14 . . . . -2.(2) ?
C3 C4 C5 C6 . . . . 176.1(16) ?
C14 C5 C6 C7 . . . . -1.(2) ?
C4 C5 C6 C7 . . . . -178.6(14) ?
C5 C6 C7 C8 . . . . 177.7(15) ?
C5 C6 C7 C12 . . . . -5.(2) ?
C6 C7 C8 C9 . . . . 175.9(15) ?
C12 C7 C8 C9 . . . . -1.(2) ?
C7 C8 C9 C10 . . . . 1.(2) ?
C8 C9 C10 C11 . . . . -1.(3) ?
C9 C10 C11 N3 . . . . -177.6(14) ?
C9 C10 C11 C12 . . . . 2.(3) ?
C8 C7 C12 C13 . . . . -176.9(15) ?
C6 C7 C12 C13 . . . . 6.(2) ?
C8 C7 C12 C11 . . . . 2.(2) ?
C6 C7 C12 C11 . . . . -175.2(13) ?
C10 C11 C12 C13 . . . . 176.7(16) ?
N3 C11 C12 C13 . . . . -4.(2) ?
C10 C11 C12 C7 . . . . -2.(2) ?
N3 C11 C12 C7 . . . . 177.0(13) ?
C7 C12 C13 C14 . . . . -1.(2) ?
C11 C12 C13 C14 . . . . 179.8(14) ?
C6 C5 C14 C1 . . . . -177.2(15) ?
C4 C5 C14 C1 . . . . 1.(2) ?
C6 C5 C14 C13 . . . . 5.(2) ?
C4 C5 C14 C13 . . . . -176.8(13) ?
C2 C1 C14 C5 . . . . 0.(2) ?
N1 C1 C14 C5 . . . . 177.8(14) ?
C2 C1 C14 C13 . . . . 177.1(14) ?
N1 C1 C14 C13 . . . . -5.(2) ?
C12 C13 C14 C5 . . . . -4.(2) ?
C12 C13 C14 C1 . . . . 178.0(15) ?
C2 C1 N1 C15 . . . . -34.(2) ?
C14 C1 N1 C15 . . . . 148.2(16) ?
C1 N1 C15 C18 . . . . 172.9(17) ?
C1 N1 C15 C16 . . . . -15.(3) ?
N1 C15 C16 O1 . . . . 6.(4) ?
C18 C15 C16 O1 . . . . -179.(2) ?
N1 C15 C16 C17 . . . . -171.8(19) ?
C18 C15 C16 C17 . . . . 2.3(14) ?
N1 C15 C16 C18 . . . . -174.(3) ?
O1 C16 C17 O2 . . . . -3.(4) ?
C15 C16 C17 O2 . . . . 176.(2) ?
C18 C16 C17 O2 . . . . 178.(3) ?
O1 C16 C17 C18 . . . . 179.(2) ?
C15 C16 C17 C18 . . . . -2.2(13) ?
N1 C15 C18 N2 . . . . -7.(3) ?
C16 C15 C18 N2 . . . . 178.3(17) ?
N1 C15 C18 C17 . . . . 172.1(18) ?
C16 C15 C18 C17 . . . . -2.3(14) ?
N1 C15 C18 C16 . . . . 174.(3) ?
O2 C17 C18 N2 . . . . 4.(3) ?
C16 C17 C18 N2 . . . . -178.4(19) ?
O2 C17 C18 C15 . . . . -175.7(19) ?
C16 C17 C18 C15 . . . . 2.3(14) ?
O2 C17 C18 C16 . . . . -178.(3) ?
C15 C18 N2 C23 . . . . 179.6(16) ?
C17 C18 N2 C23 . . . . 1.(3) ?
C10 C11 N3 C19 . . . . 31.(2) ?
C12 C11 N3 C19 . . . . -148.5(14) ?
C11 N3 C19 C22 . . . . -165.8(16) ?
C11 N3 C19 C20 . . . . 19.(3) ?
C22 C19 C20 O3 . . . . -175.(2) ?
N3 C19 C20 O3 . . . . 1.(4) ?
C22 C19 C20 C21 . . . . 0.4(13) ?
N3 C19 C20 C21 . . . . 176.8(17) ?
N3 C19 C20 C22 . . . . 176.(2) ?
O3 C20 C21 O4 . . . . -3.(4) ?
C19 C20 C21 O4 . . . . -179.(2) ?
C22 C20 C21 O4 . . . . -179.(3) ?
O3 C20 C21 C22 . . . . 176.(2) ?
C19 C20 C21 C22 . . . . -0.3(12) ?
N3 C19 C22 N4 . . . . 6.(3) ?
C20 C19 C22 N4 . . . . -177.8(18) ?
N3 C19 C22 C21 . . . . -177.1(16) ?
C20 C19 C22 C21 . . . . -0.4(13) ?
N3 C19 C22 C20 . . . . -177.(2) ?
O4 C21 C22 N4 . . . . -4.(3) ?
C20 C21 C22 N4 . . . . 177.7(18) ?
O4 C21 C22 C19 . . . . 179.(2) ?
C20 C21 C22 C19 . . . . 0.4(13) ?
O4 C21 C22 C20 . . . . 179.(3) ?
C19 C22 N4 C31 . . . . 171.6(16) ?
C21 C22 N4 C31 . . . . -5.(3) ?
C18 N2 C23 C24 . . . . -93.3(17) ?
N2 C23 C24 C25 . . . . 104.3(18) ?
N2 C23 C24 C29 . . . . -78.9(19) ?
C29 C24 C25 C26 . . . . 7.(2) ?
C23 C24 C25 C26 . . . . -176.3(15) ?
C24 C25 C26 C27 . . . . -2.(3) ?
C25 C26 C27 C28 . . . . -3.(3) ?
C26 C27 C28 C29 . . . . 3.(3) ?
C26 C27 C28 C30 . . . . -171.3(15) ?
C27 C28 C29 C24 . . . . 2.(3) ?
C30 C28 C29 C24 . . . . 176.6(14) ?
C25 C24 C29 C28 . . . . -7.(3) ?
C23 C24 C29 C28 . . . . 176.2(15) ?
C27 C28 C30 N5 . . . . 71.(2) ?
C29 C28 C30 N5 . . . . -102.9(18) ?
C22 N4 C31 C32 . . . . -92.8(18) ?
N4 C31 C32 C33 . . . . -1.(2) ?
N4 C31 C32 C37 . . . . 179.5(14) ?
C37 C32 C33 C34 . . . . 1.(3) ?
C31 C32 C33 C34 . . . . -177.8(14) ?
C32 C33 C34 C35 . . . . -1.(2) ?
C33 C34 C35 C36 . . . . 1.(2) ?
C34 C35 C36 C37 . . . . -2.(2) ?
C34 C35 C36 C38 . . . . 176.4(14) ?
C35 C36 C37 C32 . . . . 2.(2) ?
C38 C36 C37 C32 . . . . -176.2(14) ?
C35 C36 C37 K1 . . . . 126.1(14) ?
C38 C36 C37 K1 . . . . -52.3(15) ?
C33 C32 C37 C36 . . . . -2.(2) ?
C31 C32 C37 C36 . . . . 177.3(14) ?
C33 C32 C37 K1 . . . . -119.6(14) ?
C31 C32 C37 K1 . . . . 59.6(17) ?
C35 C36 C38 N6 . . . . -102.8(18) ?
C37 C36 C38 N6 . . . . 75.(2) ?
C28 C30 N5 C39 . . . . 55.2(19) ?
K1 C30 N5 C39 . . . . -115.9(12) ?
C28 C30 N5 C50 . . . . -71.9(18) ?
K1 C30 N5 C50 . . . . 117.1(13) ?
C28 C30 N5 K1 . . . . 171.0(12) ?
C50 N5 C39 C40 . . . . -158.3(14) ?
C30 N5 C39 C40 . . . . 73.9(18) ?
K1 N5 C39 C40 . . . . -33.2(16) ?
N5 C39 C40 O5 . . . . 64.7(18) ?
C39 C40 O5 C41 . . . . 172.5(13) ?
C39 C40 O5 K1 . . . . -60.4(14) ?
C40 O5 C41 C42 . . . . 175.4(13) ?
K1 O5 C41 C42 . . . . 48.7(15) ?
O5 C41 C42 O6 . . . . -67.0(17) ?
C41 C42 O6 C43 . . . . -170.1(13) ?
C41 C42 O6 K1 . . . . 50.0(14) ?
C42 O6 C43 C44 . . . . 177.4(13) ?
K1 O6 C43 C44 . . . . -44.7(16) ?
O6 C43 C44 N6 . . . . 65.8(18) ?
C43 C44 N6 C38 . . . . -170.3(13) ?
C43 C44 N6 C45 . . . . 69.3(18) ?
C43 C44 N6 K1 . . . . -48.8(15) ?
C36 C38 N6 C44 . . . . 72.0(17) ?
C36 C38 N6 C45 . . . . -165.1(13) ?
C36 C38 N6 K1 . . . . -45.0(16) ?
C44 N6 C45 C46 . . . . -159.8(15) ?
C38 N6 C45 C46 . . . . 79.1(17) ?
K1 N6 C45 C46 . . . . -43.6(16) ?
N6 C45 C46 O7 . . . . 65.8(18) ?
C45 C46 O7 C47 . . . . 170.0(14) ?
C45 C46 O7 K1 . . . . -52.4(16) ?
C46 O7 C47 C48 . . . . -174.9(14) ?
K1 O7 C47 C48 . . . . 46.4(17) ?
O7 C47 C48 O8 . . . . -68.6(18) ?
C47 C48 O8 C49 . . . . 179.6(14) ?
C47 C48 O8 K1 . . . . 52.7(16) ?
C48 O8 C49 C50 . . . . 178.2(13) ?
K1 O8 C49 C50 . . . . -56.5(15) ?
C39 N5 C50 C49 . . . . 80.2(17) ?
C30 N5 C50 C49 . . . . -151.1(13) ?
K1 N5 C50 C49 . . . . -44.0(16) ?
O8 C49 C50 N5 . . . . 68.7(18) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N O1O . 0.88 1.99 2.823(17) 158.5 ?
N2 H2N O1O . 0.88 2.18 2.995(17) 154.8 ?
N3 H3N O2O . 0.88 1.92 2.751(18) 156.6 ?
N4 H4N O2O . 0.88 2.04 2.844(17) 151.1 ?
O1W H1W2 O1O 2_645 0.90(2) 1.95(5) 2.835(15) 167.(17) ?






#===END

