# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_4a
_database_code_depnum_ccdc_archive 'CCDC 1868404'
_audit_update_record             
;
2019-02-01 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C28 H30 N2 O6), C2 H4 Cl2'
_chemical_formula_sum            'C58 H64 Cl2 N4 O12'
_chemical_formula_weight         1080.03

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'
Cl Cl 0.3639 0.7018 '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'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9724(3)
_cell_length_b                   17.8840(7)
_cell_length_c                   18.7581(7)
_cell_angle_alpha                71.649(4)
_cell_angle_beta                 78.938(3)
_cell_angle_gamma                75.953(3)
_cell_volume                     2749.61(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4405
_cell_measurement_theta_min      4.1100
_cell_measurement_theta_max      72.2570

_exptl_crystal_description       'blocky needles'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    1.606
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            15976
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.131
_diffrn_reflns_theta_max         73.694
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             10510
_reflns_number_gt                7638
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          
; 
 The C10- to C18-based --C6H4OCH2CH2-- unit in the structure of 4a was found to
 be disordered. Two orientations were identified of ca. 85 and 15% occupancy,
 their geometries were optimised, the thermal parameters of adjacent atoms were
 restrained to be similar, and only the non-hydrogen atoms of the major
 occupancy orientation were refined anisotropically (those of the minor
 occupancy orientation were refined isotropically). The N--H hydrogen atoms on
 N8, N33, N48 and N73 were all located from delta-F maps and refined freely
 subject to an N--H distance constraint of 0.90 Å. One outlier reflection for
 which [I(obs) -- I(calc)]/sigma(W) was ca. 19 was omitted from the
 refinements.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+0.7190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10510
_refine_ls_number_parameters     714
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7641(3) 0.00192(13) 0.46140(14) 0.0414(5) Uani 1 1 d . . . . .
H1A H 0.811399 0.044579 0.428574 0.050 Uiso 1 1 calc R U . . .
C2 C 0.6974(3) -0.04272(14) 0.43103(16) 0.0466(6) Uani 1 1 d . . . . .
C3 C 0.6220(3) -0.10246(15) 0.48064(19) 0.0566(7) Uani 1 1 d . . . . .
H3A H 0.572566 -0.131659 0.460971 0.068 Uiso 1 1 calc R U . . .
C4 C 0.6185(3) -0.11962(16) 0.55791(19) 0.0603(7) Uani 1 1 d . . . . .
H4A H 0.566559 -0.160311 0.591065 0.072 Uiso 1 1 calc R U . . .
C5 C 0.6909(3) -0.07754(16) 0.58729(16) 0.0516(6) Uani 1 1 d . . . . .
H5A H 0.692090 -0.090949 0.640402 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7613(3) -0.01593(14) 0.53913(14) 0.0420(5) Uani 1 1 d . . . . .
C7 C 0.7027(3) -0.02724(15) 0.34775(17) 0.0522(6) Uani 1 1 d . . . . .
O7 O 0.5992(2) -0.04038(14) 0.32137(14) 0.0705(6) Uani 1 1 d . . . . .
N8 N 0.8270(2) 0.00002(12) 0.30434(12) 0.0516(5) Uani 1 1 d D . . . .
H8 H 0.9033(4) 0.0052(4) 0.3263(3) 0.052(8) Uiso 1 1 d D . . . .
C9 C 0.8402(4) 0.02515(17) 0.22224(16) 0.0570(7) Uani 1 1 d D . . . .
H9A H 0.771731 -0.000691 0.206097 0.068 Uiso 0.847(5) 1 calc R U P A 1
H9B H 0.947960 0.005742 0.201881 0.068 Uiso 0.847(5) 1 calc R U P A 1
H9C H 0.780690 -0.004136 0.204671 0.068 Uiso 0.153(5) 1 calc R U P A 2
H9D H 0.949993 0.013250 0.200568 0.068 Uiso 0.153(5) 1 calc R U P A 2
C10 C 0.7982(3) 0.11589(9) 0.18783(18) 0.0489(10) Uani 0.847(5) 1 d DG U P A 1
C11 C 0.9071(3) 0.15686(13) 0.13797(16) 0.0576(9) Uani 0.847(5) 1 d DG U P A 1
H11A H 1.006265 0.128088 0.123562 0.069 Uiso 0.847(5) 1 calc R U P A 1
C12 C 0.8709(3) 0.23993(13) 0.10918(13) 0.0570(8) Uani 0.847(5) 1 d DG U P A 1
H12A H 0.945368 0.267934 0.075106 0.068 Uiso 0.847(5) 1 calc R U P A 1
C13 C 0.7258(3) 0.28203(9) 0.13026(14) 0.0437(7) Uani 0.847(5) 1 d DG U P A 1
C14 C 0.6169(2) 0.24106(12) 0.18012(16) 0.0459(7) Uani 0.847(5) 1 d DG U P A 1
H14A H 0.517747 0.269834 0.194526 0.055 Uiso 0.847(5) 1 calc R U P A 1
C15 C 0.6531(3) 0.15799(12) 0.20891(15) 0.0496(7) Uani 0.847(5) 1 d DG U P A 1
H15A H 0.578640 0.129988 0.242983 0.059 Uiso 0.847(5) 1 calc R U P A 1
O16 O 0.7045(2) 0.36422(14) 0.10125(13) 0.0523(7) Uani 0.847(5) 1 d D U P A 1
C17 C 0.5522(3) 0.40905(18) 0.11169(18) 0.0463(7) Uani 0.847(5) 1 d D U P A 1
H17A H 0.513259 0.398617 0.166301 0.056 Uiso 0.847(5) 1 calc R U P A 1
H17B H 0.481392 0.393759 0.086574 0.056 Uiso 0.847(5) 1 calc R U P A 1
C18 C 0.5602(14) 0.4961(3) 0.0773(5) 0.0511(18) Uani 0.847(5) 1 d D U P A 1
H18A H 0.636861 0.501880 0.031217 0.061 Uiso 0.847(5) 1 calc R U P A 1
H18B H 0.458027 0.526568 0.061966 0.061 Uiso 0.847(5) 1 calc R U P A 1
C10' C 0.778(2) 0.1127(5) 0.1974(13) 0.057(6) Uiso 0.153(5) 1 d DG U P A 2
C11' C 0.8584(16) 0.1648(8) 0.1406(10) 0.043(4) Uiso 0.153(5) 1 d DG U P A 2
H11B H 0.956630 0.144668 0.116704 0.051 Uiso 0.153(5) 1 calc R U P A 2
C12' C 0.7951(19) 0.2464(7) 0.1186(7) 0.050(4) Uiso 0.153(5) 1 d DG U P A 2
H12B H 0.850021 0.282083 0.079737 0.060 Uiso 0.153(5) 1 calc R U P A 2
C13' C 0.6514(19) 0.2759(5) 0.1535(8) 0.042(4) Uiso 0.153(5) 1 d DG U P A 2
C14' C 0.5711(15) 0.2238(8) 0.2104(9) 0.053(5) Uiso 0.153(5) 1 d DG U P A 2
H14B H 0.472882 0.243933 0.234227 0.064 Uiso 0.153(5) 1 calc R U P A 2
C15' C 0.634(2) 0.1422(8) 0.2323(11) 0.076(7) Uiso 0.153(5) 1 d DG U P A 2
H15B H 0.579488 0.106518 0.271195 0.091 Uiso 0.153(5) 1 calc R U P A 2
O16' O 0.5850(14) 0.3568(7) 0.1376(7) 0.055(4) Uiso 0.153(5) 1 d D U P A 2
C17' C 0.662(2) 0.4112(10) 0.0799(10) 0.051(4) Uiso 0.153(5) 1 d D U P A 2
H17C H 0.670324 0.399911 0.030772 0.062 Uiso 0.153(5) 1 calc R U P A 2
H17D H 0.768340 0.406372 0.091131 0.062 Uiso 0.153(5) 1 calc R U P A 2
C18' C 0.570(7) 0.4942(15) 0.076(3) 0.050(9) Uiso 0.153(5) 1 d D U P A 2
H18C H 0.590417 0.529609 0.024598 0.060 Uiso 0.153(5) 1 calc R U P A 2
H18D H 0.458687 0.492033 0.086055 0.060 Uiso 0.153(5) 1 calc R U P A 2
O19 O 0.60273(19) 0.52886(11) 0.12849(11) 0.0514(4) Uani 1 1 d D . . . .
C20 C 0.4728(3) 0.57031(18) 0.16631(16) 0.0556(6) Uani 1 1 d . . . . .
H20A H 0.408312 0.531826 0.199337 0.067 Uiso 1 1 calc R U . . .
H20B H 0.409119 0.610577 0.128615 0.067 Uiso 1 1 calc R U . . .
C21 C 0.5224(3) 0.61082(16) 0.21231(16) 0.0546(6) Uani 1 1 d . . . . .
H21A H 0.588072 0.648801 0.179460 0.066 Uiso 1 1 calc R U . . .
H21B H 0.430390 0.641864 0.236056 0.066 Uiso 1 1 calc R U . . .
O22 O 0.6066(2) 0.55375(10) 0.26920(10) 0.0506(4) Uani 1 1 d . . . . .
C23 C 0.6538(4) 0.59248(16) 0.31415(16) 0.0556(6) Uani 1 1 d . . . . .
H23A H 0.562131 0.617976 0.343013 0.067 Uiso 1 1 calc R U . . .
H23B H 0.710294 0.634762 0.281393 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7572(4) 0.53041(17) 0.36756(16) 0.0567(6) Uani 1 1 d . . . . .
H24A H 0.835248 0.496594 0.339791 0.068 Uiso 1 1 calc R U . . .
H24B H 0.812376 0.556989 0.390480 0.068 Uiso 1 1 calc R U . . .
O25 O 0.6643(2) 0.48175(10) 0.42536(10) 0.0491(4) Uani 1 1 d . . . . .
C26 C 0.7333(3) 0.40495(15) 0.46001(13) 0.0434(5) Uani 1 1 d . . . . .
C27 C 0.8886(3) 0.37135(16) 0.44589(15) 0.0497(6) Uani 1 1 d . . . . .
H27A H 0.957895 0.403236 0.412420 0.060 Uiso 1 1 calc R U . . .
C28 C 0.9422(3) 0.29064(16) 0.48109(15) 0.0506(6) Uani 1 1 d . . . . .
H28A H 1.047855 0.267313 0.470164 0.061 Uiso 1 1 calc R U . . .
C29 C 0.8441(3) 0.24370(15) 0.53176(14) 0.0458(5) Uani 1 1 d . . . . .
C30 C 0.6898(3) 0.27987(15) 0.54777(14) 0.0458(5) Uani 1 1 d . . . . .
H30A H 0.621371 0.249080 0.583427 0.055 Uiso 1 1 calc R U . . .
C31 C 0.6358(3) 0.35944(15) 0.51260(13) 0.0435(5) Uani 1 1 d . . . . .
H31A H 0.530822 0.383249 0.524528 0.052 Uiso 1 1 calc R U . . .
C32 C 0.9000(3) 0.15596(15) 0.56733(17) 0.0559(7) Uani 1 1 d . . . . .
H32A H 1.014182 0.142609 0.556455 0.067 Uiso 1 1 calc R U . . .
H32B H 0.872358 0.143503 0.622929 0.067 Uiso 1 1 calc R U . . .
N33 N 0.8305(2) 0.10699(12) 0.53798(11) 0.0453(5) Uani 1 1 d D . . . .
H33 H 0.7831(7) 0.1326(11) 0.4963(2) 0.056(8) Uiso 1 1 d D . . . .
C34 C 0.8351(3) 0.02896(15) 0.57351(14) 0.0430(5) Uani 1 1 d . . . . .
O34 O 0.8968(2) -0.00538(11) 0.63179(10) 0.0496(4) Uani 1 1 d . . . . .
C41 C 0.8649(2) 0.37255(13) 0.24093(12) 0.0364(4) Uani 1 1 d . . . . .
H41A H 0.787685 0.420162 0.235879 0.044 Uiso 1 1 calc R U . . .
C42 C 1.0080(3) 0.37457(14) 0.19583(13) 0.0395(5) Uani 1 1 d . . . . .
C43 C 1.1190(3) 0.30357(16) 0.20333(15) 0.0506(6) Uani 1 1 d . . . . .
H43A H 1.216325 0.304114 0.172616 0.061 Uiso 1 1 calc R U . . .
C44 C 1.0894(3) 0.23306(17) 0.25436(16) 0.0599(7) Uani 1 1 d . . . . .
H44A H 1.166187 0.185309 0.258660 0.072 Uiso 1 1 calc R U . . .
C45 C 0.9476(3) 0.23119(16) 0.29986(15) 0.0520(6) Uani 1 1 d . . . . .
H45A H 0.927803 0.182286 0.335308 0.062 Uiso 1 1 calc R U . . .
C46 C 0.8346(3) 0.30102(13) 0.29342(13) 0.0398(5) Uani 1 1 d . . . . .
C47 C 1.0529(3) 0.44832(14) 0.13896(13) 0.0402(5) Uani 1 1 d . . . . .
O47 O 1.19066(19) 0.44884(11) 0.11387(11) 0.0522(4) Uani 1 1 d . . . . .
N48 N 0.94292(19) 0.51383(12) 0.11715(11) 0.0414(4) Uani 1 1 d D . . . .
H48 H 0.8405(3) 0.5150(9) 0.1296(12) 0.053(8) Uiso 1 1 d D . . . .
C49 C 0.9883(3) 0.58490(16) 0.05999(15) 0.0504(6) Uani 1 1 d . . . . .
H49A H 1.022223 0.572638 0.010778 0.061 Uiso 1 1 calc R U . . .
H49B H 1.077292 0.597636 0.074846 0.061 Uiso 1 1 calc R U . . .
C50 C 0.8586(3) 0.65679(14) 0.05089(14) 0.0443(5) Uani 1 1 d . . . . .
C51 C 0.8462(3) 0.71370(15) 0.08950(15) 0.0482(6) Uani 1 1 d . . . . .
H51A H 0.920589 0.706652 0.122079 0.058 Uiso 1 1 calc R U . . .
C52 C 0.7273(3) 0.77995(16) 0.08093(15) 0.0511(6) Uani 1 1 d . . . . .
H52A H 0.721808 0.818606 0.106853 0.061 Uiso 1 1 calc R U . . .
C53 C 0.6148(3) 0.79076(15) 0.03442(14) 0.0509(6) Uani 1 1 d . . . . .
C54 C 0.6273(4) 0.73489(17) -0.00513(15) 0.0547(6) Uani 1 1 d . . . . .
H54A H 0.553292 0.741891 -0.037899 0.066 Uiso 1 1 calc R U . . .
C55 C 0.7483(3) 0.66916(16) 0.00364(14) 0.0500(6) Uani 1 1 d . . . . .
H55A H 0.755955 0.631360 -0.023536 0.060 Uiso 1 1 calc R U . . .
O56 O 0.4997(3) 0.85683(12) 0.03136(11) 0.0632(5) Uani 1 1 d . . . . .
C57 C 0.3717(4) 0.8640(2) -0.00849(19) 0.0728(9) Uani 1 1 d . . . . .
H57A H 0.326590 0.814981 0.011388 0.087 Uiso 1 1 calc R U . . .
H57B H 0.406608 0.872060 -0.063276 0.087 Uiso 1 1 calc R U . . .
C58 C 0.2535(5) 0.9364(2) 0.0050(2) 0.0819(10) Uani 1 1 d . . . . .
H58A H 0.305027 0.983049 -0.009266 0.098 Uiso 1 1 calc R U . . .
H58B H 0.171994 0.949547 -0.028347 0.098 Uiso 1 1 calc R U . . .
O59 O 0.1841(3) 0.92424(14) 0.08019(16) 0.0808(7) Uani 1 1 d . . . . .
C60 C 0.0589(4) 0.8824(2) 0.0997(2) 0.0769(9) Uani 1 1 d . . . . .
H60A H 0.074772 0.844448 0.069035 0.092 Uiso 1 1 calc R U . . .
H60B H -0.039950 0.920915 0.089895 0.092 Uiso 1 1 calc R U . . .
C61 C 0.0542(3) 0.83812(18) 0.1814(2) 0.0665(8) Uani 1 1 d . . . . .
H61A H 0.140703 0.791142 0.189430 0.080 Uiso 1 1 calc R U . . .
H61B H 0.063989 0.873539 0.210859 0.080 Uiso 1 1 calc R U . . .
O62 O -0.0898(2) 0.81251(13) 0.20530(14) 0.0680(6) Uani 1 1 d . . . . .
C63 C -0.1255(4) 0.78358(19) 0.2843(2) 0.0698(8) Uani 1 1 d . . . . .
H63A H -0.227728 0.767749 0.295392 0.084 Uiso 1 1 calc R U . . .
H63B H -0.134407 0.827761 0.306984 0.084 Uiso 1 1 calc R U . . .
C64 C -0.0090(4) 0.71335(18) 0.3214(2) 0.0645(8) Uani 1 1 d . . . . .
H64A H 0.091865 0.729350 0.315414 0.077 Uiso 1 1 calc R U . . .
H64B H -0.044305 0.693793 0.376105 0.077 Uiso 1 1 calc R U . . .
O65 O 0.0068(2) 0.65159(11) 0.28575(11) 0.0554(5) Uani 1 1 d . . . . .
C66 C 0.1072(3) 0.58076(15) 0.31174(15) 0.0451(5) Uani 1 1 d . . . . .
C67 C 0.1914(3) 0.56484(17) 0.37103(16) 0.0534(6) Uani 1 1 d . . . . .
H67A H 0.182609 0.604116 0.396694 0.064 Uiso 1 1 calc R U . . .
C68 C 0.2890(3) 0.49077(17) 0.39255(15) 0.0525(6) Uani 1 1 d . . . . .
H68A H 0.347656 0.479950 0.433032 0.063 Uiso 1 1 calc R U . . .
C69 C 0.3034(3) 0.43198(15) 0.35658(14) 0.0442(5) Uani 1 1 d . . . . .
C70 C 0.2164(3) 0.44962(15) 0.29710(15) 0.0461(5) Uani 1 1 d . . . . .
H70A H 0.223989 0.410348 0.271607 0.055 Uiso 1 1 calc R U . . .
C71 C 0.1200(3) 0.52295(16) 0.27489(15) 0.0469(6) Uani 1 1 d . . . . .
H71A H 0.061836 0.534108 0.234141 0.056 Uiso 1 1 calc R U . . .
C72 C 0.4147(3) 0.35308(15) 0.37789(15) 0.0488(6) Uani 1 1 d . . . . .
H72A H 0.424990 0.338168 0.432471 0.059 Uiso 1 1 calc R U . . .
H72B H 0.373739 0.310656 0.368854 0.059 Uiso 1 1 calc R U . . .
N73 N 0.5664(2) 0.35822(11) 0.33372(11) 0.0445(4) Uani 1 1 d D . . . .
H73 H 0.5805(13) 0.4072(2) 0.3045(6) 0.065(9) Uiso 1 1 d D . . . .
C74 C 0.6830(3) 0.29302(13) 0.34288(13) 0.0402(5) Uani 1 1 d . . . . .
O74 O 0.6639(2) 0.22863(10) 0.38910(11) 0.0515(4) Uani 1 1 d . . . . .
C81 C 0.3344(4) 0.9702(2) 0.2231(2) 0.0748(9) Uani 1 1 d . . . . .
H81A H 0.349414 0.967088 0.274937 0.090 Uiso 1 1 calc R U . . .
H81B H 0.232355 0.956910 0.225429 0.090 Uiso 1 1 calc R U . . .
Cl81 Cl 0.33870(13) 1.06911(6) 0.16295(7) 0.0960(3) Uani 1 1 d . . . . .
C82 C 0.4573(4) 0.9125(2) 0.19388(19) 0.0668(8) Uani 1 1 d . . . . .
H82A H 0.559927 0.923094 0.195064 0.080 Uiso 1 1 calc R U . . .
H82B H 0.446739 0.917983 0.140797 0.080 Uiso 1 1 calc R U . . .
Cl82 Cl 0.44170(10) 0.81244(5) 0.25186(5) 0.0745(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.387(3) . ?
C1 C2 1.403(3) . ?
C2 C3 1.396(4) . ?
C2 C7 1.491(4) . ?
C3 C4 1.379(5) . ?
C4 C5 1.388(4) . ?
C5 C6 1.386(3) . ?
C6 C34 1.499(3) . ?
C7 O7 1.232(3) . ?
C7 N8 1.346(4) . ?
N8 C9 1.452(4) . ?
C9 C10' 1.481(8) . ?
C9 C10 1.526(3) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 O16 1.376(3) . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
O16 C17 1.419(4) . ?
C17 C18 1.499(7) . ?
C18 O19 1.420(4) . ?
C10' C11' 1.3900 . ?
C10' C15' 1.3900 . ?
C11' C12' 1.3900 . ?
C12' C13' 1.3900 . ?
C13' O16' 1.384(12) . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
O16' C17' 1.406(15) . ?
C17' C18' 1.50(2) . ?
C18' O19 1.415(18) . ?
O19 C20 1.416(3) . ?
C20 C21 1.471(4) . ?
C21 O22 1.414(3) . ?
O22 C23 1.420(3) . ?
C23 C24 1.501(4) . ?
C24 O25 1.428(3) . ?
O25 C26 1.368(3) . ?
C26 C31 1.382(4) . ?
C26 C27 1.388(4) . ?
C27 C28 1.391(4) . ?
C28 C29 1.385(4) . ?
C29 C30 1.397(4) . ?
C29 C32 1.499(3) . ?
C30 C31 1.376(3) . ?
C32 N33 1.470(3) . ?
N33 C34 1.338(3) . ?
C34 O34 1.234(3) . ?
C41 C42 1.397(3) . ?
C41 C46 1.398(3) . ?
C42 C43 1.397(3) . ?
C42 C47 1.499(3) . ?
C43 C44 1.372(4) . ?
C44 C45 1.391(4) . ?
C45 C46 1.393(3) . ?
C46 C74 1.503(3) . ?
C47 O47 1.237(3) . ?
C47 N48 1.344(3) . ?
N48 C49 1.469(3) . ?
C49 C50 1.500(4) . ?
C50 C55 1.386(4) . ?
C50 C51 1.397(3) . ?
C51 C52 1.378(4) . ?
C52 C53 1.398(4) . ?
C53 O56 1.361(3) . ?
C53 C54 1.394(4) . ?
C54 C55 1.384(4) . ?
O56 C57 1.447(4) . ?
C57 C58 1.517(5) . ?
C58 O59 1.401(5) . ?
O59 C60 1.426(4) . ?
C60 C61 1.485(5) . ?
C61 O62 1.420(4) . ?
O62 C63 1.407(4) . ?
C63 C64 1.499(4) . ?
C64 O65 1.428(3) . ?
O65 C66 1.371(3) . ?
C66 C67 1.381(3) . ?
C66 C71 1.386(3) . ?
C67 C68 1.386(4) . ?
C68 C69 1.387(4) . ?
C69 C70 1.395(3) . ?
C69 C72 1.504(3) . ?
C70 C71 1.373(4) . ?
C72 N73 1.459(3) . ?
N73 C74 1.354(3) . ?
C74 O74 1.232(3) . ?
C81 C82 1.468(5) . ?
C81 Cl81 1.778(4) . ?
C82 Cl82 1.800(3) . ?

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
C6 C1 C2 120.3(2) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C7 119.4(2) . . ?
C1 C2 C7 122.0(2) . . ?
C4 C3 C2 120.8(3) . . ?
C3 C4 C5 120.1(3) . . ?
C6 C5 C4 120.0(3) . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 C34 118.1(2) . . ?
C1 C6 C34 121.8(2) . . ?
O7 C7 N8 122.8(3) . . ?
O7 C7 C2 120.9(3) . . ?
N8 C7 C2 116.3(2) . . ?
C7 N8 C9 122.2(2) . . ?
N8 C9 C10' 108.1(9) . . ?
N8 C9 C10 114.1(2) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C15 C10 C9 119.9(2) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
O16 C13 C14 124.7(2) . . ?
O16 C13 C12 115.3(2) . . ?
C14 C13 C12 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C10 120.0 . . ?
C13 O16 C17 117.4(2) . . ?
O16 C17 C18 107.1(5) . . ?
O19 C18 C17 111.8(5) . . ?
C11' C10' C15' 120.0 . . ?
C11' C10' C9 121.9(11) . . ?
C15' C10' C9 118.1(11) . . ?
C10' C11' C12' 120.0 . . ?
C11' C12' C13' 120.0 . . ?
O16' C13' C14' 116.7(11) . . ?
O16' C13' C12' 123.2(11) . . ?
C14' C13' C12' 120.0 . . ?
C15' C14' C13' 120.0 . . ?
C14' C15' C10' 120.0 . . ?
C13' O16' C17' 118.2(13) . . ?
O16' C17' C18' 107(3) . . ?
O19 C18' C17' 114(2) . . ?
C18' O19 C20 116(3) . . ?
C20 O19 C18 112.4(5) . . ?
O19 C20 C21 110.7(2) . . ?
O22 C21 C20 110.3(2) . . ?
C21 O22 C23 110.6(2) . . ?
O22 C23 C24 108.2(2) . . ?
O25 C24 C23 108.7(2) . . ?
C26 O25 C24 117.7(2) . . ?
O25 C26 C31 115.1(2) . . ?
O25 C26 C27 125.2(2) . . ?
C31 C26 C27 119.7(2) . . ?
C26 C27 C28 119.5(2) . . ?
C29 C28 C27 121.2(2) . . ?
C28 C29 C30 118.2(2) . . ?
C28 C29 C32 121.2(2) . . ?
C30 C29 C32 120.5(3) . . ?
C31 C30 C29 120.9(2) . . ?
C30 C31 C26 120.4(2) . . ?
N33 C32 C29 110.75(19) . . ?
C34 N33 C32 120.75(19) . . ?
O34 C34 N33 122.4(2) . . ?
O34 C34 C6 120.8(2) . . ?
N33 C34 C6 116.8(2) . . ?
C42 C41 C46 120.5(2) . . ?
C43 C42 C41 118.8(2) . . ?
C43 C42 C47 116.6(2) . . ?
C41 C42 C47 124.6(2) . . ?
C44 C43 C42 121.0(2) . . ?
C43 C44 C45 120.3(2) . . ?
C44 C45 C46 120.0(3) . . ?
C45 C46 C41 119.5(2) . . ?
C45 C46 C74 116.5(2) . . ?
C41 C46 C74 124.0(2) . . ?
O47 C47 N48 120.8(2) . . ?
O47 C47 C42 119.8(2) . . ?
N48 C47 C42 119.5(2) . . ?
C47 N48 C49 118.75(19) . . ?
N48 C49 C50 112.3(2) . . ?
C55 C50 C51 118.0(2) . . ?
C55 C50 C49 121.2(2) . . ?
C51 C50 C49 120.8(2) . . ?
C52 C51 C50 120.8(2) . . ?
C51 C52 C53 120.6(2) . . ?
O56 C53 C54 124.8(2) . . ?
O56 C53 C52 116.1(2) . . ?
C54 C53 C52 119.0(3) . . ?
C55 C54 C53 119.5(2) . . ?
C54 C55 C50 122.0(2) . . ?
C53 O56 C57 117.2(2) . . ?
O56 C57 C58 106.0(3) . . ?
O59 C58 C57 113.2(3) . . ?
C58 O59 C60 115.1(3) . . ?
O59 C60 C61 107.6(3) . . ?
O62 C61 C60 107.7(2) . . ?
C63 O62 C61 114.6(2) . . ?
O62 C63 C64 114.3(3) . . ?
O65 C64 C63 107.8(2) . . ?
C66 O65 C64 117.71(19) . . ?
O65 C66 C67 124.2(2) . . ?
O65 C66 C71 115.6(2) . . ?
C67 C66 C71 120.1(2) . . ?
C66 C67 C68 119.1(2) . . ?
C67 C68 C69 121.8(2) . . ?
C68 C69 C70 117.9(2) . . ?
C68 C69 C72 121.5(2) . . ?
C70 C69 C72 120.5(2) . . ?
C71 C70 C69 120.9(2) . . ?
C70 C71 C66 120.2(2) . . ?
N73 C72 C69 110.8(2) . . ?
C74 N73 C72 120.42(19) . . ?
O74 C74 N73 120.9(2) . . ?
O74 C74 C46 121.1(2) . . ?
N73 C74 C46 118.0(2) . . ?
C82 C81 Cl81 109.8(3) . . ?
C81 C82 Cl82 108.8(2) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 3.1(3) . . . . ?
C6 C1 C2 C7 -177.9(2) . . . . ?
C1 C2 C3 C4 -2.6(4) . . . . ?
C7 C2 C3 C4 178.3(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 2.6(4) . . . . ?
C4 C5 C6 C1 -2.2(4) . . . . ?
C4 C5 C6 C34 178.8(2) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C2 C1 C6 C34 178.3(2) . . . . ?
C3 C2 C7 O7 28.6(4) . . . . ?
C1 C2 C7 O7 -150.4(2) . . . . ?
C3 C2 C7 N8 -150.2(2) . . . . ?
C1 C2 C7 N8 30.8(3) . . . . ?
O7 C7 N8 C9 7.5(4) . . . . ?
C2 C7 N8 C9 -173.8(2) . . . . ?
C7 N8 C9 C10' 92.3(9) . . . . ?
C7 N8 C9 C10 99.1(3) . . . . ?
N8 C9 C10 C11 120.2(2) . . . . ?
N8 C9 C10 C15 -57.0(3) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 -177.2(3) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 O16 177.2(2) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
O16 C13 C14 C15 -176.9(2) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 177.2(3) . . . . ?
C14 C13 O16 C17 -12.1(3) . . . . ?
C12 C13 O16 C17 170.9(2) . . . . ?
C13 O16 C17 C18 178.5(3) . . . . ?
O16 C17 C18 O19 -84.8(8) . . . . ?
N8 C9 C10' C11' 131.6(11) . . . . ?
N8 C9 C10' C15' -49.0(12) . . . . ?
C15' C10' C11' C12' 0.0 . . . . ?
C9 C10' C11' C12' 179(2) . . . . ?
C10' C11' C12' C13' 0.0 . . . . ?
C11' C12' C13' O16' 176.3(15) . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
O16' C13' C14' C15' -176.6(14) . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C13' C14' C15' C10' 0.0 . . . . ?
C11' C10' C15' C14' 0.0 . . . . ?
C9 C10' C15' C14' -179.4(19) . . . . ?
C14' C13' O16' C17' -179.4(13) . . . . ?
C12' C13' O16' C17' 4.2(19) . . . . ?
C13' O16' C17' C18' -177.7(15) . . . . ?
O16' C17' C18' O19 84(5) . . . . ?
C17' C18' O19 C20 -137(4) . . . . ?
C17 C18 O19 C20 -97.4(7) . . . . ?
C18' O19 C20 C21 -174(2) . . . . ?
C18 O19 C20 C21 -173.7(4) . . . . ?
O19 C20 C21 O22 -62.3(3) . . . . ?
C20 C21 O22 C23 -179.6(2) . . . . ?
C21 O22 C23 C24 -173.7(2) . . . . ?
O22 C23 C24 O25 -73.6(3) . . . . ?
C23 C24 O25 C26 153.6(2) . . . . ?
C24 O25 C26 C31 -176.8(2) . . . . ?
C24 O25 C26 C27 3.0(3) . . . . ?
O25 C26 C27 C28 -175.4(2) . . . . ?
C31 C26 C27 C28 4.3(4) . . . . ?
C26 C27 C28 C29 -1.9(4) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C27 C28 C29 C32 177.5(2) . . . . ?
C28 C29 C30 C31 1.7(3) . . . . ?
C32 C29 C30 C31 -176.8(2) . . . . ?
C29 C30 C31 C26 0.7(3) . . . . ?
O25 C26 C31 C30 176.1(2) . . . . ?
C27 C26 C31 C30 -3.7(3) . . . . ?
C28 C29 C32 N33 -110.3(3) . . . . ?
C30 C29 C32 N33 68.3(3) . . . . ?
C29 C32 N33 C34 -164.6(2) . . . . ?
C32 N33 C34 O34 0.1(4) . . . . ?
C32 N33 C34 C6 -179.9(2) . . . . ?
C5 C6 C34 O34 33.4(3) . . . . ?
C1 C6 C34 O34 -145.7(2) . . . . ?
C5 C6 C34 N33 -146.7(2) . . . . ?
C1 C6 C34 N33 34.2(3) . . . . ?
C46 C41 C42 C43 1.0(3) . . . . ?
C46 C41 C42 C47 -178.91(19) . . . . ?
C41 C42 C43 C44 -0.6(4) . . . . ?
C47 C42 C43 C44 179.4(2) . . . . ?
C42 C43 C44 C45 -0.1(4) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C44 C45 C46 C41 0.2(4) . . . . ?
C44 C45 C46 C74 178.1(2) . . . . ?
C42 C41 C46 C45 -0.8(3) . . . . ?
C42 C41 C46 C74 -178.6(2) . . . . ?
C43 C42 C47 O47 -15.8(3) . . . . ?
C41 C42 C47 O47 164.2(2) . . . . ?
C43 C42 C47 N48 165.8(2) . . . . ?
C41 C42 C47 N48 -14.3(3) . . . . ?
O47 C47 N48 C49 3.0(3) . . . . ?
C42 C47 N48 C49 -178.5(2) . . . . ?
C47 N48 C49 C50 -170.8(2) . . . . ?
N48 C49 C50 C55 -84.7(3) . . . . ?
N48 C49 C50 C51 95.8(3) . . . . ?
C55 C50 C51 C52 0.2(4) . . . . ?
C49 C50 C51 C52 179.7(2) . . . . ?
C50 C51 C52 C53 1.2(4) . . . . ?
C51 C52 C53 O56 178.2(3) . . . . ?
C51 C52 C53 C54 -2.1(4) . . . . ?
O56 C53 C54 C55 -178.8(3) . . . . ?
C52 C53 C54 C55 1.4(4) . . . . ?
C53 C54 C55 C50 0.0(4) . . . . ?
C51 C50 C55 C54 -0.8(4) . . . . ?
C49 C50 C55 C54 179.6(2) . . . . ?
C54 C53 O56 C57 7.9(4) . . . . ?
C52 C53 O56 C57 -172.3(3) . . . . ?
C53 O56 C57 C58 173.4(3) . . . . ?
O56 C57 C58 O59 -68.4(4) . . . . ?
C57 C58 O59 C60 -82.2(4) . . . . ?
C58 O59 C60 C61 150.7(3) . . . . ?
O59 C60 C61 O62 166.3(2) . . . . ?
C60 C61 O62 C63 -168.0(3) . . . . ?
C61 O62 C63 C64 -58.9(3) . . . . ?
O62 C63 C64 O65 -56.1(4) . . . . ?
C63 C64 O65 C66 -179.2(3) . . . . ?
C64 O65 C66 C67 1.4(4) . . . . ?
C64 O65 C66 C71 -179.3(3) . . . . ?
O65 C66 C67 C68 179.7(3) . . . . ?
C71 C66 C67 C68 0.4(4) . . . . ?
C66 C67 C68 C69 -0.5(4) . . . . ?
C67 C68 C69 C70 0.3(4) . . . . ?
C67 C68 C69 C72 177.2(3) . . . . ?
C68 C69 C70 C71 0.1(4) . . . . ?
C72 C69 C70 C71 -176.9(2) . . . . ?
C69 C70 C71 C66 -0.3(4) . . . . ?
O65 C66 C71 C70 -179.4(2) . . . . ?
C67 C66 C71 C70 0.0(4) . . . . ?
C68 C69 C72 N73 -89.1(3) . . . . ?
C70 C69 C72 N73 87.8(3) . . . . ?
C69 C72 N73 C74 -178.5(2) . . . . ?
C72 N73 C74 O74 -0.9(3) . . . . ?
C72 N73 C74 C46 177.4(2) . . . . ?
C45 C46 C74 O74 3.5(3) . . . . ?
C41 C46 C74 O74 -178.7(2) . . . . ?
C45 C46 C74 N73 -174.8(2) . . . . ?
C41 C46 C74 N73 3.0(3) . . . . ?
Cl81 C81 C82 Cl82 -175.99(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N8 H8 O34 0.9000(1) 2.093(3) 2.985(3) 171.2(5) 2_756 yes
N33 H33 O74 0.9000(1) 2.428(5) 3.311(2) 167.1(18) . yes
N48 H48 O19 0.9000(1) 2.091(6) 2.970(2) 165(2) . yes
N73 H73 O22 0.9000(1) 2.550(5) 3.406(3) 159.1(10) . yes

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_4g
_database_code_depnum_ccdc_archive 'CCDC 1889522'
_audit_update_record             
;
2019-02-01 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H33 N3 O7), 6.25(H2 O)'
_chemical_formula_sum            'C58 H78.50 N6 O20.25'
_chemical_formula_weight         1183.76

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'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3255(6)
_cell_length_b                   13.5278(6)
_cell_length_c                   17.7443(8)
_cell_angle_alpha                90.033(3)
_cell_angle_beta                 100.915(4)
_cell_angle_gamma                105.148(4)
_cell_volume                     3027.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4722
_cell_measurement_theta_min      2.7810
_cell_measurement_theta_max      27.5960

_exptl_crystal_description       block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             1261
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.637
_exptl_crystal_size_mid          0.577
_exptl_crystal_size_min          0.276
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            17387
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.570
_diffrn_reflns_theta_max         28.195
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             11912
_reflns_number_gt                8665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          
;
 The O62--C63 portion of one of the polyether chains in the structure of 4g was
 found to be disordered. Two orientations were identified of ca. 84 and 16%
 occupancy, their geometries were optimised, the thermal parameters of adjacent
 atoms were restrained to be similar, and only the non-hydrogen atoms of the
 major occupancy orientation were refined anisotropically (those of the minor
 occupancy orientation were refined isotropically). The O86-based water
 molecule was assigned a fixed occupancy of 25% based on its thermal parameter
 (and for simplicity). The four N--H hydrogen atoms on N8, N36, N48 and N76,
 and the twelve O--H hydrogen atoms on the O80-, O81-, O82-, O83-, O84-, and
 O85-based water molecules, were all located from delta-F maps and refined
 freely subject to X--H distance constraints of 0.90 Å. Unsurprisingly, the
 hydrogen atoms for the 25% occupancy O86-based water molecule could not be
 located. As a result, the atom list for the asymmetric unit is low by 0.5H
 (and that for the unit cell low by 1H) compared to what is actually presumed
 to be present. Three low angle reflections (resolution ca. 8 Å) for which
 the observed intensity was much less than the calculated intensity (likely
 indicating partial obscuration by the beam stop) were omitted from the
 refinements.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+0.8550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11912
_refine_ls_number_parameters     835
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.86346(13) 0.83375(12) 0.47807(9) 0.0295(4) Uani 1 1 d . . . . .
C2 C 0.91773(15) 0.84781(14) 0.55028(11) 0.0264(4) Uani 1 1 d . . . . .
H2A H 0.991974 0.878398 0.558665 0.032 Uiso 1 1 calc R U . . .
C3 C 0.87186(14) 0.82025(13) 0.61408(10) 0.0239(4) Uani 1 1 d . . . . .
C4 C 0.76302(14) 0.77802(13) 0.60195(10) 0.0236(4) Uani 1 1 d . . . . .
H4A H 0.728729 0.758984 0.644094 0.028 Uiso 1 1 calc R U . . .
C5 C 0.70502(14) 0.76402(14) 0.52715(10) 0.0258(4) Uani 1 1 d . . . . .
C6 C 0.75883(15) 0.79159(14) 0.46712(11) 0.0292(4) Uani 1 1 d . . . . .
H6A H 0.719337 0.779889 0.415926 0.035 Uiso 1 1 calc R U . . .
C7 C 0.94085(14) 0.84090(14) 0.69200(10) 0.0247(4) Uani 1 1 d . . . . .
O7 O 1.01680(10) 0.91828(10) 0.70670(8) 0.0333(3) Uani 1 1 d . . . . .
N8 N 0.91698(12) 0.77230(11) 0.74397(9) 0.0304(4) Uani 1 1 d D . . . .
H8 H 0.8601(4) 0.7180(4) 0.7311(10) 0.051(7) Uiso 1 1 d D . . . .
C9 C 0.97976(18) 0.78782(16) 0.82231(12) 0.0438(5) Uani 1 1 d . . . . .
H9A H 0.973157 0.850977 0.846815 0.053 Uiso 1 1 calc R U . . .
H9B H 1.055418 0.796927 0.820497 0.053 Uiso 1 1 calc R U . . .
C10 C 0.94320(15) 0.69799(15) 0.86963(11) 0.0308(4) Uani 1 1 d . . . . .
C11 C 0.95230(15) 0.60130(15) 0.85151(11) 0.0308(4) Uani 1 1 d . . . . .
H11A H 0.984181 0.592438 0.809312 0.037 Uiso 1 1 calc R U . . .
C12 C 0.91617(14) 0.51728(14) 0.89324(10) 0.0270(4) Uani 1 1 d . . . . .
H12A H 0.922862 0.451737 0.879543 0.032 Uiso 1 1 calc R U . . .
C13 C 0.87005(14) 0.52992(14) 0.95534(10) 0.0240(4) Uani 1 1 d . . . . .
C14 C 0.86271(15) 0.62665(14) 0.97570(11) 0.0288(4) Uani 1 1 d . . . . .
H14A H 0.833188 0.636064 1.019015 0.035 Uiso 1 1 calc R U . . .
C15 C 0.89852(15) 0.70932(15) 0.93272(11) 0.0322(5) Uani 1 1 d . . . . .
H15A H 0.892413 0.775005 0.946653 0.039 Uiso 1 1 calc R U . . .
O16 O 0.82993(10) 0.45234(9) 0.99988(7) 0.0279(3) Uani 1 1 d . . . . .
C17 C 0.83860(14) 0.35216(13) 0.98211(11) 0.0259(4) Uani 1 1 d . . . . .
H17A H 0.914134 0.352627 0.988311 0.031 Uiso 1 1 calc R U . . .
H17B H 0.803213 0.330001 0.928268 0.031 Uiso 1 1 calc R U . . .
C18 C 0.78641(14) 0.28010(14) 1.03615(11) 0.0274(4) Uani 1 1 d . . . . .
H18A H 0.808529 0.215701 1.036112 0.033 Uiso 1 1 calc R U . . .
H18B H 0.807883 0.311704 1.089066 0.033 Uiso 1 1 calc R U . . .
O19 O 0.67398(9) 0.25865(10) 1.01155(7) 0.0278(3) Uani 1 1 d . . . . .
C20 C 0.61646(14) 0.20044(15) 1.06437(11) 0.0301(4) Uani 1 1 d . . . . .
H20A H 0.632838 0.239660 1.114309 0.036 Uiso 1 1 calc R U . . .
H20B H 0.636609 0.135321 1.073068 0.036 Uiso 1 1 calc R U . . .
C21 C 0.50057(15) 0.17886(15) 1.03047(12) 0.0335(5) Uani 1 1 d . . . . .
H21A H 0.485731 0.147042 0.977885 0.040 Uiso 1 1 calc R U . . .
H21B H 0.458748 0.130809 1.062195 0.040 Uiso 1 1 calc R U . . .
O22 O 0.47209(10) 0.27287(11) 1.02826(8) 0.0393(4) Uani 1 1 d . . . . .
C23 C 0.38205(16) 0.27403(16) 0.97161(13) 0.0402(5) Uani 1 1 d . . . . .
H23A H 0.316120 0.240561 0.989764 0.048 Uiso 1 1 calc R U . . .
H23B H 0.382756 0.237320 0.923516 0.048 Uiso 1 1 calc R U . . .
C24 C 0.38846(16) 0.38498(16) 0.95830(12) 0.0401(5) Uani 1 1 d . . . . .
H24A H 0.381245 0.419647 1.005370 0.048 Uiso 1 1 calc R U . . .
H24B H 0.458007 0.419655 0.945717 0.048 Uiso 1 1 calc R U . . .
O25 O 0.30524(10) 0.39093(10) 0.89629(7) 0.0336(3) Uani 1 1 d . . . . .
C26 C 0.31241(16) 0.49461(15) 0.87600(12) 0.0350(5) Uani 1 1 d . . . . .
H26A H 0.375013 0.521554 0.852284 0.042 Uiso 1 1 calc R U . . .
H26B H 0.319337 0.538716 0.922256 0.042 Uiso 1 1 calc R U . . .
C27 C 0.21195(16) 0.49349(16) 0.81962(12) 0.0360(5) Uani 1 1 d . . . . .
H27A H 0.201337 0.442538 0.776801 0.043 Uiso 1 1 calc R U . . .
H27B H 0.150645 0.472855 0.845535 0.043 Uiso 1 1 calc R U . . .
O28 O 0.21723(11) 0.59215(11) 0.78989(8) 0.0389(3) Uani 1 1 d . . . . .
C29 C 0.27338(14) 0.62181(15) 0.73192(11) 0.0291(4) Uani 1 1 d . . . . .
C30 C 0.28095(15) 0.72122(15) 0.71110(12) 0.0342(5) Uani 1 1 d . . . . .
H30A H 0.251797 0.764351 0.737736 0.041 Uiso 1 1 calc R U . . .
C31 C 0.33083(15) 0.75795(16) 0.65164(12) 0.0347(5) Uani 1 1 d . . . . .
H31A H 0.336620 0.826938 0.638314 0.042 Uiso 1 1 calc R U . . .
C32 C 0.37275(14) 0.69671(15) 0.61080(11) 0.0305(4) Uani 1 1 d . . . . .
C33 C 0.36670(15) 0.59785(16) 0.63333(11) 0.0333(5) Uani 1 1 d . . . . .
H33A H 0.396623 0.555123 0.606969 0.040 Uiso 1 1 calc R U . . .
C34 C 0.31755(14) 0.55956(15) 0.69399(11) 0.0315(4) Uani 1 1 d . . . . .
H34A H 0.314418 0.491619 0.709077 0.038 Uiso 1 1 calc R U . . .
C35 C 0.42091(15) 0.73733(18) 0.54274(12) 0.0407(5) Uani 1 1 d . . . . .
H35A H 0.390667 0.686458 0.498767 0.049 Uiso 1 1 calc R U . . .
H35B H 0.400585 0.801042 0.527970 0.049 Uiso 1 1 calc R U . . .
N36 N 0.53607(12) 0.75906(12) 0.55693(9) 0.0320(4) Uani 1 1 d D . . . .
H36 H 0.5730(9) 0.8089(4) 0.5929(3) 0.039(6) Uiso 1 1 d D . . . .
C37 C 0.58684(15) 0.72489(14) 0.50889(11) 0.0296(4) Uani 1 1 d . . . . .
O37 O 0.54130(12) 0.66570(12) 0.45311(8) 0.0496(4) Uani 1 1 d . . . . .
N41 N 1.04453(12) 0.91874(13) 0.08588(9) 0.0331(4) Uani 1 1 d . . . . .
C42 C 0.95795(14) 0.94725(15) 0.09345(10) 0.0277(4) Uani 1 1 d . . . . .
H42A H 0.938021 0.996827 0.060203 0.033 Uiso 1 1 calc R U . . .
C43 C 0.89511(13) 0.90916(13) 0.14675(10) 0.0227(4) Uani 1 1 d . . . . .
C44 C 0.92534(14) 0.83734(13) 0.19569(10) 0.0242(4) Uani 1 1 d . . . . .
H44A H 0.885135 0.809748 0.233281 0.029 Uiso 1 1 calc R U . . .
C45 C 1.01500(14) 0.80633(14) 0.18905(10) 0.0250(4) Uani 1 1 d . . . . .
C46 C 1.07074(15) 0.84870(15) 0.13286(11) 0.0315(5) Uani 1 1 d . . . . .
H46A H 1.131135 0.826412 0.127613 0.038 Uiso 1 1 calc R U . . .
C47 C 0.80336(14) 0.95305(14) 0.15065(10) 0.0239(4) Uani 1 1 d . . . . .
O47 O 0.78874(10) 1.02397(10) 0.10942(7) 0.0345(3) Uani 1 1 d . . . . .
N48 N 0.74279(11) 0.91484(11) 0.20058(8) 0.0266(4) Uani 1 1 d D . . . .
H48 H 0.7492(8) 0.8570(3) 0.2237(4) 0.032(5) Uiso 1 1 d D . . . .
C49 C 0.65577(15) 0.95539(16) 0.21407(11) 0.0324(5) Uani 1 1 d . . . . .
H49A H 0.587367 0.907506 0.189617 0.039 Uiso 1 1 calc R U . . .
H49B H 0.660898 1.022007 0.189901 0.039 Uiso 1 1 calc R U . . .
C50 C 0.65811(14) 0.96994(14) 0.29867(10) 0.0254(4) Uani 1 1 d . . . . .
C51 C 0.75192(14) 1.01189(14) 0.35010(11) 0.0273(4) Uani 1 1 d . . . . .
H51A H 0.816407 1.031047 0.331682 0.033 Uiso 1 1 calc R U . . .
C52 C 0.75432(14) 1.02673(14) 0.42783(11) 0.0266(4) Uani 1 1 d . . . . .
H52A H 0.819671 1.055704 0.462102 0.032 Uiso 1 1 calc R U . . .
C53 C 0.66046(14) 0.99890(14) 0.45508(10) 0.0248(4) Uani 1 1 d . . . . .
C54 C 0.56576(14) 0.95779(15) 0.40474(11) 0.0295(4) Uani 1 1 d . . . . .
H54A H 0.501247 0.939627 0.423171 0.035 Uiso 1 1 calc R U . . .
C55 C 0.56485(14) 0.94301(15) 0.32720(11) 0.0286(4) Uani 1 1 d . . . . .
H55A H 0.499431 0.914019 0.293014 0.034 Uiso 1 1 calc R U . . .
O56 O 0.65391(9) 1.00961(10) 0.53101(7) 0.0317(3) Uani 1 1 d . . . . .
C57 C 0.75179(15) 1.03886(15) 0.58487(11) 0.0311(4) Uani 1 1 d . . . . .
H57A H 0.792239 1.108663 0.575279 0.037 Uiso 1 1 calc R U . . .
H57B H 0.794961 0.990834 0.579206 0.037 Uiso 1 1 calc R U . . .
C58 C 0.72901(17) 1.03685(16) 0.66446(11) 0.0374(5) Uani 1 1 d . . . . .
H58A H 0.796238 1.062268 0.702170 0.045 Uiso 1 1 calc R U . . .
H58B H 0.683347 1.082805 0.669098 0.045 Uiso 1 1 calc R U . . .
O59 O 0.67748(11) 0.93576(11) 0.68098(7) 0.0377(3) Uani 1 1 d . . . . .
C60 C 0.6770(2) 0.92922(19) 0.76121(12) 0.0504(6) Uani 1 1 d D . . . .
H60A H 0.646916 0.982970 0.778282 0.061 Uiso 1 1 calc R U . . .
H60B H 0.750793 0.941679 0.790154 0.061 Uiso 1 1 calc R U . . .
C61 C 0.6143(2) 0.8279(2) 0.77815(14) 0.0605(7) Uani 1 1 d D . . . .
H61A H 0.599815 0.830242 0.830733 0.073 Uiso 0.838(6) 1 calc R U P A 1
H61B H 0.545608 0.808280 0.741411 0.073 Uiso 0.838(6) 1 calc R U P A 1
H61C H 0.638284 0.819884 0.833569 0.073 Uiso 0.162(6) 1 calc R U P A 2
H61D H 0.540208 0.832382 0.771756 0.073 Uiso 0.162(6) 1 calc R U P A 2
O62 O 0.67382(17) 0.75252(14) 0.77178(11) 0.0390(7) Uani 0.838(6) 1 d D U P A 1
C63 C 0.6111(2) 0.6530(2) 0.77915(18) 0.0442(8) Uani 0.838(6) 1 d D U P A 1
H63A H 0.547387 0.636631 0.737522 0.053 Uiso 0.838(6) 1 calc R U P A 1
H63B H 0.587503 0.649635 0.828954 0.053 Uiso 0.838(6) 1 calc R U P A 1
O62' O 0.6099(10) 0.7413(6) 0.7429(6) 0.041(3) Uiso 0.162(6) 1 d D U P A 2
C63' C 0.6631(18) 0.6839(12) 0.8032(10) 0.059(5) Uiso 0.162(6) 1 d D U P A 2
H63C H 0.623464 0.673110 0.845699 0.071 Uiso 0.162(6) 1 calc R U P A 2
H63D H 0.735457 0.727148 0.824309 0.071 Uiso 0.162(6) 1 calc R U P A 2
C64 C 0.67153(18) 0.57888(18) 0.77505(13) 0.0468(6) Uani 1 1 d D . . . .
H64A H 0.729171 0.588992 0.820954 0.056 Uiso 0.838(6) 1 calc R U P A 1
H64B H 0.624745 0.508636 0.774586 0.056 Uiso 0.838(6) 1 calc R U P A 1
H64C H 0.717043 0.551323 0.815715 0.056 Uiso 0.162(6) 1 calc R U P A 2
H64D H 0.600286 0.529843 0.763878 0.056 Uiso 0.162(6) 1 calc R U P A 2
O65 O 0.71569(11) 0.59021(11) 0.70738(8) 0.0429(4) Uani 1 1 d D . . . .
C66 C 0.72926(18) 0.49736(16) 0.67859(13) 0.0425(5) Uani 1 1 d . . . . .
H66A H 0.661704 0.442880 0.671712 0.051 Uiso 1 1 calc R U . . .
H66B H 0.783471 0.474694 0.715414 0.051 Uiso 1 1 calc R U . . .
C67 C 0.76355(16) 0.51600(15) 0.60341(12) 0.0366(5) Uani 1 1 d . . . . .
H67A H 0.757421 0.449903 0.576537 0.044 Uiso 1 1 calc R U . . .
H67B H 0.717848 0.552530 0.570428 0.044 Uiso 1 1 calc R U . . .
O68 O 0.87121(10) 0.57655(10) 0.61776(8) 0.0349(3) Uani 1 1 d . . . . .
C69 C 0.91828(16) 0.60005(14) 0.55493(11) 0.0297(4) Uani 1 1 d . . . . .
C70 C 0.86566(17) 0.57652(16) 0.47983(12) 0.0394(5) Uani 1 1 d . . . . .
H70A H 0.792027 0.542803 0.468614 0.047 Uiso 1 1 calc R U . . .
C71 C 0.92072(17) 0.60227(16) 0.42097(12) 0.0401(5) Uani 1 1 d . . . . .
H71A H 0.883689 0.586119 0.369350 0.048 Uiso 1 1 calc R U . . .
C72 C 1.02764(15) 0.65065(14) 0.43473(11) 0.0301(4) Uani 1 1 d . . . . .
C73 C 1.07854(16) 0.67501(16) 0.51051(12) 0.0357(5) Uani 1 1 d . . . . .
H73A H 1.151948 0.709633 0.521626 0.043 Uiso 1 1 calc R U . . .
C74 C 1.02515(15) 0.65016(15) 0.57051(12) 0.0352(5) Uani 1 1 d . . . . .
H74A H 1.061756 0.667454 0.622129 0.042 Uiso 1 1 calc R U . . .
C75 C 1.08615(16) 0.67086(16) 0.36936(11) 0.0354(5) Uani 1 1 d . . . . .
H75A H 1.161488 0.706270 0.389897 0.042 Uiso 1 1 calc R U . . .
H75B H 1.083438 0.604656 0.344146 0.042 Uiso 1 1 calc R U . . .
N76 N 1.04146(12) 0.73350(11) 0.31244(9) 0.0309(4) Uani 1 1 d D . . . .
H76 H 1.0189(4) 0.7846(3) 0.3300(4) 0.041(6) Uiso 1 1 d D . . . .
C77 C 1.05936(14) 0.73443(14) 0.24117(11) 0.0271(4) Uani 1 1 d . . . . .
O77 O 1.11153(11) 0.68188(10) 0.21803(8) 0.0377(4) Uani 1 1 d . . . . .
O80 O 0.99128(10) 0.90178(10) 0.37234(7) 0.0342(3) Uani 1 1 d D . . . .
H80A H 0.9415(3) 0.8837(14) 0.4014(2) 0.057(7) Uiso 1 1 d D . . . .
H80B H 0.9828(8) 0.9600(3) 0.3508(4) 0.063(8) Uiso 1 1 d D . . . .
O81 O 0.70703(11) 0.70879(11) 0.25010(8) 0.0404(4) Uani 1 1 d D . . . .
H81A H 0.6451(2) 0.7005(13) 0.2657(3) 0.051(7) Uiso 1 1 d D . . . .
H81B H 0.6941(17) 0.6822(6) 0.20162(18) 0.093(10) Uiso 1 1 d D . . . .
O82 O 0.51802(11) 0.66947(12) 0.29449(8) 0.0486(4) Uani 1 1 d D . . . .
H82A H 0.5263(18) 0.6676(17) 0.34595(13) 0.078(9) Uiso 1 1 d D . . . .
H82B H 0.4644(3) 0.6953(4) 0.2726(6) 0.108(12) Uiso 1 1 d D . . . .
O83 O 0.33904(12) 0.74357(13) 0.23896(10) 0.0600(5) Uani 1 1 d D . . . .
H83A H 0.2695(2) 0.7151(12) 0.2372(9) 0.092(10) Uiso 1 1 d D . . . .
H83B H 0.3482(15) 0.7895(3) 0.2025(2) 0.066(8) Uiso 1 1 d D . . . .
O84 O 0.36831(12) 0.87505(11) 0.12064(8) 0.0462(4) Uani 1 1 d D . . . .
H84A H 0.3601(10) 0.8295(4) 0.0815(2) 0.080(9) Uiso 1 1 d D . . . .
H84B H 0.3337(4) 0.9202(3) 0.0992(5) 0.080(10) Uiso 1 1 d D . . . .
O85 O 0.25260(10) 1.00581(12) 0.04956(7) 0.0435(4) Uani 1 1 d D . . . .
H85A H 0.2461(14) 0.9985(16) -0.00170(14) 0.067(8) Uiso 1 1 d D . . . .
H85B H 0.1864(2) 0.9841(16) 0.0588(4) 0.073(9) Uiso 1 1 d D . . . .
O86 O 0.5780(6) 0.3735(6) 0.8855(4) 0.070(2) Uiso 0.25 1 d . . P . .


_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
N1 C2 1.333(2) . ?
N1 C6 1.337(2) . ?
C2 C3 1.392(2) . ?
C3 C4 1.387(2) . ?
C3 C7 1.490(3) . ?
C4 C5 1.389(2) . ?
C5 C6 1.392(2) . ?
C5 C37 1.495(3) . ?
C7 O7 1.239(2) . ?
C7 N8 1.331(2) . ?
N8 C9 1.464(2) . ?
C9 C10 1.505(3) . ?
C10 C11 1.388(3) . ?
C10 C15 1.390(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.390(2) . ?
C13 O16 1.371(2) . ?
C13 C14 1.390(2) . ?
C14 C15 1.386(3) . ?
O16 C17 1.430(2) . ?
C17 C18 1.501(2) . ?
C18 O19 1.430(2) . ?
O19 C20 1.429(2) . ?
C20 C21 1.498(3) . ?
C21 O22 1.418(2) . ?
O22 C23 1.415(2) . ?
C23 C24 1.502(3) . ?
C24 O25 1.425(2) . ?
O25 C26 1.432(2) . ?
C26 C27 1.508(3) . ?
C27 O28 1.425(2) . ?
O28 C29 1.383(2) . ?
C29 C30 1.378(3) . ?
C29 C34 1.385(3) . ?
C30 C31 1.377(3) . ?
C31 C32 1.385(3) . ?
C32 C33 1.383(3) . ?
C32 C35 1.511(3) . ?
C33 C34 1.395(3) . ?
C35 N36 1.457(2) . ?
N36 C37 1.334(2) . ?
C37 O37 1.227(2) . ?
N41 C46 1.333(2) . ?
N41 C42 1.338(2) . ?
C42 C43 1.391(2) . ?
C43 C44 1.390(2) . ?
C43 C47 1.505(2) . ?
C44 C45 1.390(2) . ?
C45 C46 1.390(3) . ?
C45 C77 1.498(3) . ?
C47 O47 1.240(2) . ?
C47 N48 1.325(2) . ?
N48 C49 1.463(2) . ?
C49 C50 1.507(3) . ?
C50 C51 1.384(3) . ?
C50 C55 1.391(2) . ?
C51 C52 1.387(3) . ?
C52 C53 1.387(2) . ?
C53 O56 1.377(2) . ?
C53 C54 1.380(3) . ?
C54 C55 1.388(3) . ?
O56 C57 1.424(2) . ?
C57 C58 1.499(3) . ?
C58 O59 1.419(2) . ?
O59 C60 1.427(2) . ?
C60 C61 1.471(3) . ?
C61 O62' 1.310(7) . ?
C61 O62 1.462(3) . ?
O62 C63 1.407(4) . ?
C63 C64 1.450(3) . ?
O62' C63' 1.50(2) . ?
C63' C64 1.544(11) . ?
C64 O65 1.426(2) . ?
O65 C66 1.423(2) . ?
C66 C67 1.491(3) . ?
C67 O68 1.429(2) . ?
O68 C69 1.378(2) . ?
C69 C70 1.378(3) . ?
C69 C74 1.382(3) . ?
C70 C71 1.381(3) . ?
C71 C72 1.378(3) . ?
C72 C73 1.383(3) . ?
C72 C75 1.503(3) . ?
C73 C74 1.384(3) . ?
C75 N76 1.459(2) . ?
N76 C77 1.330(2) . ?
C77 O77 1.234(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C6 117.49(16) . . ?
N1 C2 C3 123.78(17) . . ?
C4 C3 C2 118.09(17) . . ?
C4 C3 C7 123.14(16) . . ?
C2 C3 C7 118.73(16) . . ?
C3 C4 C5 118.90(17) . . ?
C4 C5 C6 118.55(17) . . ?
C4 C5 C37 122.59(16) . . ?
C6 C5 C37 118.80(17) . . ?
N1 C6 C5 123.15(18) . . ?
O7 C7 N8 122.34(17) . . ?
O7 C7 C3 120.88(16) . . ?
N8 C7 C3 116.77(16) . . ?
C7 N8 C9 120.19(16) . . ?
N8 C9 C10 111.09(16) . . ?
C11 C10 C15 117.88(18) . . ?
C11 C10 C9 121.25(19) . . ?
C15 C10 C9 120.86(18) . . ?
C12 C11 C10 121.86(18) . . ?
C11 C12 C13 119.32(17) . . ?
O16 C13 C14 115.78(15) . . ?
O16 C13 C12 124.50(16) . . ?
C14 C13 C12 119.72(17) . . ?
C15 C14 C13 119.91(17) . . ?
C14 C15 C10 121.27(18) . . ?
C13 O16 C17 117.48(13) . . ?
O16 C17 C18 107.90(14) . . ?
O19 C18 C17 108.65(14) . . ?
C20 O19 C18 113.16(13) . . ?
O19 C20 C21 107.95(15) . . ?
O22 C21 C20 108.35(16) . . ?
C23 O22 C21 114.58(15) . . ?
O22 C23 C24 106.17(16) . . ?
O25 C24 C23 108.75(16) . . ?
C24 O25 C26 111.64(15) . . ?
O25 C26 C27 106.95(16) . . ?
O28 C27 C26 110.73(17) . . ?
C29 O28 C27 118.87(15) . . ?
C30 C29 O28 114.63(17) . . ?
C30 C29 C34 120.02(19) . . ?
O28 C29 C34 125.32(18) . . ?
C31 C30 C29 119.91(18) . . ?
C30 C31 C32 121.58(19) . . ?
C33 C32 C31 117.93(19) . . ?
C33 C32 C35 121.84(19) . . ?
C31 C32 C35 120.21(19) . . ?
C32 C33 C34 121.34(18) . . ?
C29 C34 C33 119.17(18) . . ?
N36 C35 C32 113.93(16) . . ?
C37 N36 C35 122.24(16) . . ?
O37 C37 N36 123.33(18) . . ?
O37 C37 C5 121.31(17) . . ?
N36 C37 C5 115.36(16) . . ?
C46 N41 C42 116.80(16) . . ?
N41 C42 C43 124.38(18) . . ?
C44 C43 C42 117.48(16) . . ?
C44 C43 C47 124.56(16) . . ?
C42 C43 C47 117.86(16) . . ?
C45 C44 C43 119.33(17) . . ?
C44 C45 C46 118.05(17) . . ?
C44 C45 C77 124.44(17) . . ?
C46 C45 C77 117.43(16) . . ?
N41 C46 C45 123.95(17) . . ?
O47 C47 N48 122.81(16) . . ?
O47 C47 C43 119.80(16) . . ?
N48 C47 C43 117.37(16) . . ?
C47 N48 C49 122.94(15) . . ?
N48 C49 C50 111.67(15) . . ?
C51 C50 C55 117.87(17) . . ?
C51 C50 C49 121.53(16) . . ?
C55 C50 C49 120.59(17) . . ?
C50 C51 C52 121.76(16) . . ?
C53 C52 C51 119.39(17) . . ?
O56 C53 C54 115.94(15) . . ?
O56 C53 C52 124.16(16) . . ?
C54 C53 C52 119.90(17) . . ?
C53 C54 C55 119.95(16) . . ?
C54 C55 C50 121.12(17) . . ?
C53 O56 C57 116.45(13) . . ?
O56 C57 C58 108.85(16) . . ?
O59 C58 C57 110.58(15) . . ?
C58 O59 C60 110.54(16) . . ?
O59 C60 C61 111.20(19) . . ?
O62' C61 C60 124.6(5) . . ?
O62 C61 C60 108.9(2) . . ?
C63 O62 C61 110.3(2) . . ?
O62 C63 C64 110.1(2) . . ?
C61 O62' C63' 104.7(10) . . ?
O62' C63' C64 115.0(12) . . ?
O65 C64 C63 110.37(19) . . ?
O65 C64 C63' 109.7(7) . . ?
C66 O65 C64 113.56(16) . . ?
O65 C66 C67 108.54(17) . . ?
O68 C67 C66 108.36(17) . . ?
C69 O68 C67 117.08(15) . . ?
C70 C69 O68 124.14(18) . . ?
C70 C69 C74 119.71(19) . . ?
O68 C69 C74 116.15(17) . . ?
C69 C70 C71 119.5(2) . . ?
C72 C71 C70 122.10(19) . . ?
C71 C72 C73 117.39(19) . . ?
C71 C72 C75 120.42(18) . . ?
C73 C72 C75 122.13(18) . . ?
C72 C73 C74 121.61(19) . . ?
C69 C74 C73 119.64(19) . . ?
N76 C75 C72 112.18(15) . . ?
C77 N76 C75 120.97(15) . . ?
O77 C77 N76 123.36(17) . . ?
O77 C77 C45 120.32(17) . . ?
N76 C77 C45 116.30(15) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 0.7(3) . . . . ?
N1 C2 C3 C4 -1.6(3) . . . . ?
N1 C2 C3 C7 -179.39(16) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C7 C3 C4 C5 178.38(16) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C3 C4 C5 C37 -176.30(16) . . . . ?
C2 N1 C6 C5 1.2(3) . . . . ?
C4 C5 C6 N1 -2.0(3) . . . . ?
C37 C5 C6 N1 175.35(16) . . . . ?
C4 C3 C7 O7 -142.45(18) . . . . ?
C2 C3 C7 O7 35.2(2) . . . . ?
C4 C3 C7 N8 37.9(2) . . . . ?
C2 C3 C7 N8 -144.45(17) . . . . ?
O7 C7 N8 C9 1.4(3) . . . . ?
C3 C7 N8 C9 -178.94(17) . . . . ?
C7 N8 C9 C10 -176.43(17) . . . . ?
N8 C9 C10 C11 64.4(2) . . . . ?
N8 C9 C10 C15 -115.2(2) . . . . ?
C15 C10 C11 C12 1.5(3) . . . . ?
C9 C10 C11 C12 -178.11(17) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 O16 178.82(16) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
O16 C13 C14 C15 -178.24(16) . . . . ?
C12 C13 C14 C15 1.9(3) . . . . ?
C13 C14 C15 C10 -0.8(3) . . . . ?
C11 C10 C15 C14 -0.9(3) . . . . ?
C9 C10 C15 C14 178.70(18) . . . . ?
C14 C13 O16 C17 -178.33(15) . . . . ?
C12 C13 O16 C17 1.6(2) . . . . ?
C13 O16 C17 C18 -178.07(14) . . . . ?
O16 C17 C18 O19 76.03(17) . . . . ?
C17 C18 O19 C20 -172.91(14) . . . . ?
C18 O19 C20 C21 -177.31(15) . . . . ?
O19 C20 C21 O22 -67.30(19) . . . . ?
C20 C21 O22 C23 155.05(17) . . . . ?
C21 O22 C23 C24 -159.59(17) . . . . ?
O22 C23 C24 O25 174.39(16) . . . . ?
C23 C24 O25 C26 -174.80(16) . . . . ?
C24 O25 C26 C27 -170.93(16) . . . . ?
O25 C26 C27 O28 -173.72(15) . . . . ?
C26 C27 O28 C29 79.5(2) . . . . ?
C27 O28 C29 C30 -175.18(17) . . . . ?
C27 O28 C29 C34 6.7(3) . . . . ?
O28 C29 C30 C31 -177.05(17) . . . . ?
C34 C29 C30 C31 1.2(3) . . . . ?
C29 C30 C31 C32 1.0(3) . . . . ?
C30 C31 C32 C33 -2.4(3) . . . . ?
C30 C31 C32 C35 176.19(18) . . . . ?
C31 C32 C33 C34 1.6(3) . . . . ?
C35 C32 C33 C34 -176.91(17) . . . . ?
C30 C29 C34 C33 -1.9(3) . . . . ?
O28 C29 C34 C33 176.14(17) . . . . ?
C32 C33 C34 C29 0.4(3) . . . . ?
C33 C32 C35 N36 -73.5(2) . . . . ?
C31 C32 C35 N36 108.0(2) . . . . ?
C32 C35 N36 C37 130.5(2) . . . . ?
C35 N36 C37 O37 -6.6(3) . . . . ?
C35 N36 C37 C5 173.22(17) . . . . ?
C4 C5 C37 O37 -141.99(19) . . . . ?
C6 C5 C37 O37 40.7(3) . . . . ?
C4 C5 C37 N36 38.2(2) . . . . ?
C6 C5 C37 N36 -139.04(18) . . . . ?
C46 N41 C42 C43 0.3(3) . . . . ?
N41 C42 C43 C44 0.6(3) . . . . ?
N41 C42 C43 C47 176.97(17) . . . . ?
C42 C43 C44 C45 -0.6(3) . . . . ?
C47 C43 C44 C45 -176.68(16) . . . . ?
C43 C44 C45 C46 -0.3(3) . . . . ?
C43 C44 C45 C77 176.23(16) . . . . ?
C42 N41 C46 C45 -1.3(3) . . . . ?
C44 C45 C46 N41 1.3(3) . . . . ?
C77 C45 C46 N41 -175.46(17) . . . . ?
C44 C43 C47 O47 173.03(17) . . . . ?
C42 C43 C47 O47 -3.1(2) . . . . ?
C44 C43 C47 N48 -5.2(3) . . . . ?
C42 C43 C47 N48 178.73(16) . . . . ?
O47 C47 N48 C49 -2.6(3) . . . . ?
C43 C47 N48 C49 175.56(16) . . . . ?
C47 N48 C49 C50 -133.48(18) . . . . ?
N48 C49 C50 C51 42.9(2) . . . . ?
N48 C49 C50 C55 -138.28(18) . . . . ?
C55 C50 C51 C52 0.3(3) . . . . ?
C49 C50 C51 C52 179.10(17) . . . . ?
C50 C51 C52 C53 0.0(3) . . . . ?
C51 C52 C53 O56 179.55(16) . . . . ?
C51 C52 C53 C54 -0.6(3) . . . . ?
O56 C53 C54 C55 -179.22(16) . . . . ?
C52 C53 C54 C55 0.9(3) . . . . ?
C53 C54 C55 C50 -0.7(3) . . . . ?
C51 C50 C55 C54 0.0(3) . . . . ?
C49 C50 C55 C54 -178.80(17) . . . . ?
C54 C53 O56 C57 171.85(16) . . . . ?
C52 C53 O56 C57 -8.3(3) . . . . ?
C53 O56 C57 C58 -174.64(15) . . . . ?
O56 C57 C58 O59 63.6(2) . . . . ?
C57 C58 O59 C60 167.02(16) . . . . ?
C58 O59 C60 C61 174.06(19) . . . . ?
O59 C60 C61 O62' 36.3(8) . . . . ?
O59 C60 C61 O62 73.7(3) . . . . ?
C60 C61 O62 C63 -173.4(2) . . . . ?
C61 O62 C63 C64 -178.3(2) . . . . ?
C60 C61 O62' C63' 113.1(10) . . . . ?
C61 O62' C63' C64 -178.1(11) . . . . ?
O62 C63 C64 O65 -53.1(3) . . . . ?
O62' C63' C64 O65 50.6(17) . . . . ?
C63 C64 O65 C66 -150.8(2) . . . . ?
C63' C64 O65 C66 178.3(9) . . . . ?
C64 O65 C66 C67 173.40(17) . . . . ?
O65 C66 C67 O68 72.8(2) . . . . ?
C66 C67 O68 C69 178.56(16) . . . . ?
C67 O68 C69 C70 5.8(3) . . . . ?
C67 O68 C69 C74 -174.03(16) . . . . ?
O68 C69 C70 C71 -179.08(18) . . . . ?
C74 C69 C70 C71 0.7(3) . . . . ?
C69 C70 C71 C72 0.4(3) . . . . ?
C70 C71 C72 C73 -1.4(3) . . . . ?
C70 C71 C72 C75 175.78(18) . . . . ?
C71 C72 C73 C74 1.3(3) . . . . ?
C75 C72 C73 C74 -175.83(18) . . . . ?
C70 C69 C74 C73 -0.8(3) . . . . ?
O68 C69 C74 C73 179.00(17) . . . . ?
C72 C73 C74 C69 -0.2(3) . . . . ?
C71 C72 C75 N76 58.5(2) . . . . ?
C73 C72 C75 N76 -124.45(19) . . . . ?
C72 C75 N76 C77 -159.57(17) . . . . ?
C75 N76 C77 O77 1.8(3) . . . . ?
C75 N76 C77 C45 -176.43(16) . . . . ?
C44 C45 C77 O77 153.56(18) . . . . ?
C46 C45 C77 O77 -29.9(3) . . . . ?
C44 C45 C77 N76 -28.2(3) . . . . ?
C46 C45 C77 N76 148.38(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N8 H8 O65 0.9000(1) 2.196(2) 3.093(2) 175.2(15) . yes
N36 H36 O59 0.9000(1) 2.292(2) 3.190(2) 176.0(11) . yes
N48 H48 O81 0.9000(1) 2.017(3) 2.870(2) 157.7(8) . yes
N76 H76 O80 0.9000(1) 1.9024(19) 2.7967(18) 172.1(5) . yes
O80 H80A N1 0.9000(1) 1.887(3) 2.7678(19) 165.7(11) . yes
O80 H80B O7 0.9000(1) 1.937(3) 2.8262(18) 169.3(11) 2_776 yes
O81 H81A O82 0.9000(1) 1.805(2) 2.7016(19) 173.8(16) . yes
O81 H81B O25 0.9000(1) 2.002(5) 2.8833(18) 166.1(17) 2_666 yes
O82 H82A O37 0.9000(1) 1.875(2) 2.775(2) 179(2) . yes
O82 H82B O83 0.9000(1) 1.940(3) 2.833(2) 171.2(10) . yes
O83 H83A O77 0.9000(1) 1.996(4) 2.877(2) 165.7(13) 1_455 yes
O83 H83B O84 0.9000(1) 1.873(2) 2.771(2) 174.6(9) . yes
O84 H84A O19 0.9000(1) 1.945(2) 2.8378(18) 170.9(10) 2_666 yes
O84 H84B O85 0.9000(1) 1.893(2) 2.791(2) 175.3(5) . yes
O85 H85A O47 0.9000(1) 1.885(3) 2.7782(18) 171.7(17) 2_675 yes
O85 H85B N41 0.9000(1) 2.015(3) 2.909(2) 172.2(19) 1_455 yes

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_Ag-4g_OTf
_database_code_depnum_ccdc_archive 'CCDC 1889521'
_audit_update_record             
;
2019-02-01 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H66 Ag N6 O14, C F3 O3 S, 4(C4 H10 O)'
_chemical_formula_sum            'C75 H106 Ag F3 N6 O21 S'
_chemical_formula_weight         1624.58

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   28.3764(9)
_cell_length_b                   22.9821(8)
_cell_length_c                   26.0316(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.512(4)
_cell_angle_gamma                90
_cell_volume                     15900.2(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8453
_cell_measurement_theta_min      2.5200
_cell_measurement_theta_max      27.9110

_exptl_crystal_description       'tabular needles'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             6848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.669
_exptl_crystal_size_mid          0.438
_exptl_crystal_size_min          0.298
_exptl_absorpt_coefficient_mu    0.361
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            28653
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             15974
_reflns_number_gt                11086
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1318P)²+57.6426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15974
_refine_ls_number_parameters     888
_refine_ls_number_restraints     1390
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2435
_refine_ls_wR_factor_gt          0.2218
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.25105(2) 0.43660(2) 0.20826(2) 0.05019(15) Uani 1 1 d . . . . .
N1 N 0.32741(14) 0.4664(2) 0.21925(17) 0.0513(10) Uani 1 1 d . . . . .
C2 C 0.36322(16) 0.4819(2) 0.2663(2) 0.0451(11) Uani 1 1 d . . . . .
H2A H 0.354817 0.484344 0.298494 0.054 Uiso 1 1 calc R U . . .
C3 C 0.41242(16) 0.4946(2) 0.27011(18) 0.0421(10) Uani 1 1 d . . . . .
C4 C 0.42423(16) 0.4901(2) 0.22280(19) 0.0445(11) Uani 1 1 d . . . . .
H4A H 0.457501 0.497771 0.223980 0.053 Uiso 1 1 calc R U . . .
C5 C 0.38745(16) 0.4746(2) 0.17424(19) 0.0439(11) Uani 1 1 d . . . . .
C6 C 0.33960(17) 0.4636(2) 0.1745(2) 0.0501(12) Uani 1 1 d . . . . .
H6A H 0.314059 0.453567 0.140811 0.060 Uiso 1 1 calc R U . . .
C7 C 0.44979(16) 0.5113(2) 0.32423(19) 0.0459(11) Uani 1 1 d . . . . .
O7 O 0.44675(14) 0.4933(2) 0.36698(15) 0.0703(12) Uani 1 1 d . . . . .
N8 N 0.48726(14) 0.5469(2) 0.32318(16) 0.0502(10) Uani 1 1 d . . . . .
H8A H 0.488201 0.558988 0.290654 0.060 Uiso 1 1 calc R U . . .
C9 C 0.52608(19) 0.5663(3) 0.3733(2) 0.0577(15) Uani 1 1 d . . . . .
H9A H 0.533961 0.534532 0.400751 0.069 Uiso 1 1 calc R U . . .
H9B H 0.513433 0.599863 0.388538 0.069 Uiso 1 1 calc R U . . .
C10 C 0.57423(18) 0.5841(2) 0.36315(19) 0.0483(12) Uani 1 1 d . . . . .
C11 C 0.5835(2) 0.6414(3) 0.3539(2) 0.0597(14) Uani 1 1 d . . . . .
H11A H 0.559637 0.670675 0.353007 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6274(2) 0.6559(3) 0.3459(3) 0.0630(14) Uani 1 1 d . . . . .
H12A H 0.633432 0.695329 0.339202 0.076 Uiso 1 1 calc R U . . .
C13 C 0.66276(17) 0.6142(2) 0.34754(19) 0.0454(11) Uani 1 1 d . . . . .
C14 C 0.65350(19) 0.5572(2) 0.35534(19) 0.0470(11) Uani 1 1 d . . . . .
H14A H 0.677046 0.527939 0.355089 0.056 Uiso 1 1 calc R U . . .
C15 C 0.60894(18) 0.5425(2) 0.36370(19) 0.0464(11) Uani 1 1 d . . . . .
H15A H 0.602643 0.503006 0.369874 0.056 Uiso 1 1 calc R U . . .
O16 O 0.70530(13) 0.63413(17) 0.33970(15) 0.0572(9) Uani 1 1 d . . . . .
C17 C 0.74358(18) 0.5941(3) 0.3426(2) 0.0515(12) Uani 1 1 d . . . . .
H17A H 0.731252 0.565382 0.312469 0.062 Uiso 1 1 calc R U . . .
H17B H 0.753937 0.572983 0.377909 0.062 Uiso 1 1 calc R U . . .
C18 C 0.78707(19) 0.6268(3) 0.3376(2) 0.0605(15) Uani 1 1 d . . . . .
H18A H 0.795786 0.659544 0.363981 0.073 Uiso 1 1 calc R U . . .
H18B H 0.816676 0.600761 0.346494 0.073 Uiso 1 1 calc R U . . .
O19 O 0.77453(12) 0.64845(18) 0.28309(13) 0.0557(9) Uani 1 1 d . . . . .
C20 C 0.8144(2) 0.6835(3) 0.2783(2) 0.0624(15) Uani 1 1 d . . . . .
H20A H 0.844297 0.659010 0.282757 0.075 Uiso 1 1 calc R U . . .
H20B H 0.823962 0.713654 0.307315 0.075 Uiso 1 1 calc R U . . .
C21 C 0.7968(2) 0.7115(3) 0.2231(2) 0.0590(14) Uani 1 1 d . . . . .
H21A H 0.763940 0.730646 0.216420 0.071 Uiso 1 1 calc R U . . .
H21B H 0.821243 0.741679 0.221612 0.071 Uiso 1 1 calc R U . . .
O22 O 0.79206(12) 0.66926(16) 0.18246(13) 0.0505(8) Uani 1 1 d . . . . .
C23 C 0.7680(2) 0.6925(3) 0.1284(2) 0.0533(12) Uani 1 1 d . . . . .
H23A H 0.788943 0.723783 0.121493 0.064 Uiso 1 1 calc R U . . .
H23B H 0.734959 0.709308 0.125275 0.064 Uiso 1 1 calc R U . . .
C24 C 0.76073(18) 0.6457(2) 0.08735(19) 0.0500(12) Uani 1 1 d . . . . .
H24A H 0.743869 0.661459 0.049973 0.060 Uiso 1 1 calc R U . . .
H24B H 0.793714 0.629565 0.089551 0.060 Uiso 1 1 calc R U . . .
O25 O 0.73077(11) 0.60164(16) 0.09831(12) 0.0482(8) Uani 1 1 d . . . . .
C26 C 0.71155(17) 0.5613(3) 0.0543(2) 0.0507(13) Uani 1 1 d . . . . .
H26A H 0.739332 0.537689 0.050467 0.061 Uiso 1 1 calc R U . . .
H26B H 0.694931 0.582338 0.019453 0.061 Uiso 1 1 calc R U . . .
C27 C 0.67438(17) 0.5226(2) 0.0668(2) 0.0502(12) Uani 1 1 d . . . . .
H27A H 0.662392 0.491868 0.038570 0.060 Uiso 1 1 calc R U . . .
H27B H 0.690213 0.503778 0.102998 0.060 Uiso 1 1 calc R U . . .
O28 O 0.63359(12) 0.55821(15) 0.06707(13) 0.0474(8) Uani 1 1 d . . . . .
C29 C 0.59193(16) 0.5311(2) 0.07119(17) 0.0424(11) Uani 1 1 d . . . . .
C30 C 0.55253(18) 0.5669(3) 0.06704(19) 0.0497(12) Uani 1 1 d . . . . .
H30A H 0.555988 0.607705 0.063750 0.060 Uiso 1 1 calc R U . . .
C31 C 0.50676(18) 0.5440(3) 0.06759(19) 0.0529(13) Uani 1 1 d . . . . .
H31A H 0.479294 0.569237 0.064041 0.063 Uiso 1 1 calc R U . . .
C32 C 0.50176(18) 0.4855(3) 0.07322(18) 0.0533(14) Uani 1 1 d . . . . .
C33 C 0.5426(2) 0.4499(3) 0.0790(2) 0.0607(15) Uani 1 1 d . . . . .
H33A H 0.539593 0.409167 0.083508 0.073 Uiso 1 1 calc R U . . .
C34 C 0.58840(19) 0.4725(3) 0.0783(2) 0.0529(13) Uani 1 1 d . . . . .
H34A H 0.616285 0.447617 0.082710 0.063 Uiso 1 1 calc R U . . .
C35 C 0.4515(2) 0.4602(3) 0.0694(2) 0.0648(17) Uani 1 1 d . . . . .
H35A H 0.424456 0.479172 0.038990 0.078 Uiso 1 1 calc R U . . .
H35B H 0.451003 0.418097 0.061131 0.078 Uiso 1 1 calc R U . . .
N36 N 0.44181(14) 0.4684(2) 0.12066(15) 0.0497(10) Uani 1 1 d . . . . .
H36A H 0.467646 0.473850 0.152360 0.060 Uiso 1 1 calc R U . . .
C37 C 0.39471(18) 0.4678(2) 0.1203(2) 0.0495(12) Uani 1 1 d . . . . .
O37 O 0.35769(13) 0.4623(2) 0.07756(14) 0.0698(12) Uani 1 1 d . . . . .
N41 N 0.17218(13) 0.43174(18) 0.20233(14) 0.0392(9) Uani 1 1 d . . . . .
C42 C 0.14804(16) 0.3801(2) 0.19542(17) 0.0407(10) Uani 1 1 d . . . . .
H42A H 0.164523 0.346452 0.188790 0.049 Uiso 1 1 calc R U . . .
C43 C 0.10008(14) 0.3742(2) 0.19761(17) 0.0369(9) Uani 1 1 d . . . . .
C44 C 0.07711(15) 0.4235(2) 0.20902(17) 0.0375(10) Uani 1 1 d . . . . .
H44A H 0.044329 0.420872 0.210877 0.045 Uiso 1 1 calc R U . . .
C45 C 0.10196(15) 0.4761(2) 0.21764(16) 0.0366(9) Uani 1 1 d . . . . .
C46 C 0.14924(15) 0.4785(2) 0.21308(17) 0.0383(10) Uani 1 1 d . . . . .
H46A H 0.165991 0.514946 0.217819 0.046 Uiso 1 1 calc R U . . .
C47 C 0.07805(16) 0.3143(2) 0.18860(18) 0.0412(10) Uani 1 1 d . . . . .
O47 O 0.10169(14) 0.27419(16) 0.17935(17) 0.0599(9) Uani 1 1 d . . . . .
N48 N 0.03147(15) 0.30805(19) 0.19007(18) 0.0517(10) Uani 1 1 d . . . . .
H48A H 0.013652 0.339923 0.191789 0.062 Uiso 1 1 calc R U . . .
C49 C 0.0089(2) 0.2499(3) 0.1889(2) 0.0603(14) Uani 1 1 d . . . . .
H49A H 0.021381 0.222902 0.166903 0.072 Uiso 1 1 calc R U . . .
H49B H -0.028159 0.252490 0.171543 0.072 Uiso 1 1 calc R U . . .
C50 C 0.0224(2) 0.2270(2) 0.2461(2) 0.0560(13) Uani 1 1 d . . . . .
C51 C -0.0092(2) 0.2392(3) 0.2767(3) 0.0611(14) Uani 1 1 d . . . . .
H51A H -0.040415 0.258287 0.259284 0.073 Uiso 1 1 calc R U . . .
C52 C 0.0045(2) 0.2242(3) 0.3303(3) 0.0623(15) Uani 1 1 d . . . . .
H52A H -0.017547 0.232051 0.349809 0.075 Uiso 1 1 calc R U . . .
C53 C 0.0502(2) 0.1976(2) 0.3567(2) 0.0566(13) Uani 1 1 d . . . . .
C54 C 0.0809(2) 0.1842(3) 0.3276(3) 0.0647(15) Uani 1 1 d . . . . .
H54A H 0.112109 0.165137 0.345170 0.078 Uiso 1 1 calc R U . . .
C55 C 0.0665(2) 0.1983(3) 0.2737(2) 0.0610(14) Uani 1 1 d . . . . .
H55A H 0.087955 0.187931 0.254137 0.073 Uiso 1 1 calc R U . . .
O56 O 0.06121(14) 0.1864(2) 0.41168(16) 0.0669(11) Uani 1 1 d . . . . .
C57 C 0.1148(2) 0.1836(3) 0.4453(2) 0.0641(15) Uani 1 1 d . . . . .
H57A H 0.128730 0.144985 0.441697 0.077 Uiso 1 1 calc R U . . .
H57B H 0.133761 0.213695 0.433334 0.077 Uiso 1 1 calc R U . . .
C58 C 0.1190(2) 0.1939(3) 0.5023(2) 0.0673(15) Uani 1 1 d D . . . .
H58A H 0.098269 0.165151 0.513156 0.081 Uiso 1 1 calc R U . . .
H58B H 0.154455 0.189021 0.526733 0.081 Uiso 1 1 calc R U . . .
O59 O 0.10245(16) 0.2510(2) 0.50762(15) 0.0713(11) Uani 1 1 d D . . . .
C60 C 0.1125(4) 0.2720(4) 0.5604(3) 0.065(2) Uani 0.690(4) 1 d D U P A 1
H60A H 0.149357 0.275993 0.579028 0.078 Uiso 0.690(4) 1 calc R U P A 1
H60B H 0.100093 0.243901 0.581526 0.078 Uiso 0.690(4) 1 calc R U P A 1
C61 C 0.0876(4) 0.3307(4) 0.5597(4) 0.066(2) Uani 0.690(4) 1 d D U P A 1
H61A H 0.052509 0.329635 0.533478 0.079 Uiso 0.690(4) 1 calc R U P A 1
H61B H 0.086710 0.339502 0.596555 0.079 Uiso 0.690(4) 1 calc R U P A 1
O62 O 0.1148(2) 0.3746(3) 0.5439(3) 0.0668(16) Uani 0.690(4) 1 d D U P A 1
C63 C 0.0892(4) 0.4287(3) 0.5316(4) 0.065(2) Uani 0.690(4) 1 d D U P A 1
H63A H 0.082194 0.442985 0.564041 0.078 Uiso 0.690(4) 1 calc R U P A 1
H63B H 0.056657 0.423564 0.501157 0.078 Uiso 0.690(4) 1 calc R U P A 1
C64 C 0.1199(4) 0.4707(3) 0.5159(4) 0.070(2) Uani 0.690(4) 1 d D U P A 1
H64A H 0.149016 0.481340 0.548823 0.084 Uiso 0.690(4) 1 calc R U P A 1
H64B H 0.133116 0.452276 0.489354 0.084 Uiso 0.690(4) 1 calc R U P A 1
O65 O 0.0938(2) 0.5215(2) 0.4925(2) 0.0695(16) Uani 0.690(4) 1 d D U P A 1
C66 C 0.0883(4) 0.5603(4) 0.5323(4) 0.078(3) Uani 0.690(4) 1 d D U P A 1
H66A H 0.121814 0.574041 0.556521 0.093 Uiso 0.690(4) 1 calc R U P A 1
H66B H 0.071869 0.540246 0.555141 0.093 Uiso 0.690(4) 1 calc R U P A 1
C67 C 0.0568(4) 0.6111(4) 0.5032(4) 0.081(3) Uani 0.690(4) 1 d D U P A 1
H67A H 0.026565 0.596590 0.473518 0.098 Uiso 0.690(4) 1 calc R U P A 1
H67B H 0.045510 0.633248 0.529369 0.098 Uiso 0.690(4) 1 calc R U P A 1
O68 O 0.0839(3) 0.6484(3) 0.4806(3) 0.0858(19) Uani 0.690(4) 1 d D U P A 1
C69 C 0.0812(2) 0.6424(3) 0.42653(19) 0.063(2) Uani 0.690(4) 1 d DG U P A 1
C70 C 0.0467(2) 0.6074(3) 0.3878(3) 0.064(2) Uani 0.690(4) 1 d G U P A 1
H70A H 0.022399 0.586001 0.397503 0.077 Uiso 0.690(4) 1 calc R U P A 1
C71 C 0.0478(2) 0.6036(3) 0.3349(2) 0.065(2) Uani 0.690(4) 1 d G U P A 1
H71A H 0.024156 0.579645 0.308477 0.078 Uiso 0.690(4) 1 calc R U P A 1
C72 C 0.0833(2) 0.6349(3) 0.32076(18) 0.0568(19) Uani 0.690(4) 1 d DG U P A 1
C73 C 0.1178(2) 0.6699(3) 0.3595(2) 0.075(2) Uani 0.690(4) 1 d G U P A 1
H73A H 0.142152 0.691282 0.349789 0.091 Uiso 0.690(4) 1 calc R U P A 1
C74 C 0.1168(2) 0.6737(3) 0.4124(2) 0.077(2) Uani 0.690(4) 1 d G U P A 1
H74A H 0.140396 0.697638 0.438816 0.092 Uiso 0.690(4) 1 calc R U P A 1
C60' C 0.1062(12) 0.2537(7) 0.5652(6) 0.064(5) Uiso 0.310(4) 1 d D U P A 2
H60C H 0.089307 0.219580 0.574390 0.077 Uiso 0.310(4) 1 calc R U P A 2
H60D H 0.141886 0.253711 0.589595 0.077 Uiso 0.310(4) 1 calc R U P A 2
C61' C 0.0820(8) 0.3064(6) 0.5718(7) 0.058(4) Uiso 0.310(4) 1 d D U P A 2
H61C H 0.045308 0.303267 0.551679 0.070 Uiso 0.310(4) 1 calc R U P A 2
H61D H 0.087292 0.312205 0.611168 0.070 Uiso 0.310(4) 1 calc R U P A 2
O62' O 0.1012(7) 0.3550(5) 0.5520(8) 0.062(4) Uiso 0.310(4) 1 d D U P A 2
C63' C 0.0735(6) 0.4054(6) 0.5521(10) 0.074(4) Uiso 0.310(4) 1 d D U P A 2
H63C H 0.074708 0.413086 0.589985 0.089 Uiso 0.310(4) 1 calc R U P A 2
H63D H 0.037934 0.398870 0.528906 0.089 Uiso 0.310(4) 1 calc R U P A 2
C64' C 0.0927(7) 0.4565(7) 0.5318(10) 0.070(4) Uiso 0.310(4) 1 d D U P A 2
H64C H 0.094427 0.447687 0.495266 0.084 Uiso 0.310(4) 1 calc R U P A 2
H64D H 0.069196 0.489473 0.527606 0.084 Uiso 0.310(4) 1 calc R U P A 2
O65' O 0.1410(5) 0.4725(5) 0.5681(5) 0.070(3) Uiso 0.310(4) 1 d D U P A 2
C66' C 0.1594(6) 0.5216(8) 0.5488(9) 0.089(5) Uiso 0.310(4) 1 d D U P A 2
H66C H 0.193945 0.528680 0.574741 0.107 Uiso 0.310(4) 1 calc R U P A 2
H66D H 0.162539 0.510464 0.513386 0.107 Uiso 0.310(4) 1 calc R U P A 2
C67' C 0.1355(8) 0.5725(7) 0.5409(7) 0.086(5) Uiso 0.310(4) 1 d D U P A 2
H67C H 0.159953 0.602565 0.539324 0.104 Uiso 0.310(4) 1 calc R U P A 2
H67D H 0.127145 0.580549 0.574016 0.104 Uiso 0.310(4) 1 calc R U P A 2
O68' O 0.0911(6) 0.5812(7) 0.4949(6) 0.088(4) Uiso 0.310(4) 1 d D U P A 2
C69' C 0.0933(6) 0.5974(7) 0.4423(4) 0.074(4) Uiso 0.310(4) 1 d DG U P A 2
C70' C 0.0482(5) 0.5903(8) 0.3988(6) 0.065(4) Uiso 0.310(4) 1 d G U P A 2
H70B H 0.018821 0.578291 0.405467 0.078 Uiso 0.310(4) 1 calc R U P A 2
C71' C 0.0461(5) 0.6007(8) 0.3454(5) 0.053(4) Uiso 0.310(4) 1 d G U P A 2
H71B H 0.015263 0.595804 0.315632 0.064 Uiso 0.310(4) 1 calc R U P A 2
C72' C 0.0890(6) 0.6183(7) 0.3356(4) 0.057(4) Uiso 0.310(4) 1 d DG U P A 2
C73' C 0.1341(5) 0.6254(7) 0.3791(5) 0.072(4) Uiso 0.310(4) 1 d G U P A 2
H73B H 0.163455 0.637413 0.372442 0.086 Uiso 0.310(4) 1 calc R U P A 2
C74' C 0.1362(4) 0.6150(7) 0.4325(4) 0.082(5) Uiso 0.310(4) 1 d G U P A 2
H74B H 0.167014 0.619900 0.462278 0.099 Uiso 0.310(4) 1 calc R U P A 2
C75 C 0.0871(2) 0.6261(3) 0.2692(3) 0.0744(18) Uani 1 1 d D . . . .
H75A H 0.108259 0.657872 0.263440 0.089 Uiso 0.690(4) 1 calc R U P A 1
H75B H 0.053008 0.631410 0.241637 0.089 Uiso 0.690(4) 1 calc R U P A 1
H75C H 0.052159 0.632613 0.244051 0.089 Uiso 0.310(4) 1 calc R U P A 2
H75D H 0.108121 0.659378 0.266211 0.089 Uiso 0.310(4) 1 calc R U P A 2
N76 N 0.10680(16) 0.57179(18) 0.25610(19) 0.0517(10) Uani 1 1 d . . . . .
H76A H 0.140316 0.567504 0.265686 0.062 Uiso 1 1 calc R U . . .
C77 C 0.07705(16) 0.5286(2) 0.23056(19) 0.0418(10) Uani 1 1 d . . . . .
O77 O 0.03078(12) 0.53029(17) 0.21728(14) 0.0526(9) Uani 1 1 d . . . . .
S80 S 0.25958(12) 0.57503(17) 0.30712(19) 0.0911(11) Uani 0.610(3) 1 d D U P B
1
O81 O 0.2534(4) 0.5588(5) 0.2500(4) 0.120(3) Uani 0.610(3) 1 d D U P B 1
O82 O 0.2145(3) 0.5720(5) 0.3188(5) 0.100(2) Uani 0.610(3) 1 d D U P B 1
O83 O 0.2998(4) 0.5385(5) 0.3443(5) 0.151(3) Uani 0.610(3) 1 d D U P B 1
C80 C 0.2900(4) 0.6433(4) 0.3246(5) 0.139(3) Uani 0.610(3) 1 d D U P B 1
F81 F 0.2862(5) 0.6669(5) 0.3695(4) 0.160(3) Uani 0.610(3) 1 d D U P B 1
F82 F 0.3395(4) 0.6396(6) 0.3317(5) 0.176(3) Uani 0.610(3) 1 d D U P B 1
F83 F 0.2754(5) 0.6824(5) 0.2845(5) 0.175(3) Uani 0.610(3) 1 d D U P B 1
S80' S 0.2461(6) 0.5864(7) 0.2660(7) 0.142(3) Uiso 0.187(3) 1 d D U P C 2
O81' O 0.2559(11) 0.5266(8) 0.2860(12) 0.127(4) Uiso 0.187(3) 1 d D U P C 2
O82' O 0.2510(11) 0.5946(14) 0.2133(8) 0.130(4) Uiso 0.187(3) 1 d D U P C 2
O83' O 0.2060(8) 0.6119(13) 0.2796(13) 0.135(4) Uiso 0.187(3) 1 d D U P C 2
C80' C 0.3027(7) 0.6214(9) 0.3121(8) 0.138(3) Uiso 0.187(3) 1 d D U P C 2
F81' F 0.3073(11) 0.6769(9) 0.3019(12) 0.139(4) Uiso 0.187(3) 1 d D U P C 2
F82' F 0.3016(11) 0.6163(14) 0.3618(8) 0.146(4) Uiso 0.187(3) 1 d D U P C 2
F83' F 0.3430(8) 0.5951(13) 0.3084(12) 0.149(4) Uiso 0.187(3) 1 d D U P C 2
S80" S 0.2532(6) 0.5977(8) 0.2976(7) 0.134(3) Uiso 0.203(3) 1 d D U P D 3
O81" O 0.2706(12) 0.5778(15) 0.2552(10) 0.143(4) Uiso 0.203(3) 1 d D U P D 3
O82" O 0.2412(11) 0.6598(9) 0.2955(11) 0.137(4) Uiso 0.203(3) 1 d D U P D 3
O83" O 0.2171(10) 0.5628(14) 0.3112(14) 0.118(4) Uiso 0.203(3) 1 d D U P D 3
C80" C 0.3081(7) 0.5935(9) 0.3602(7) 0.141(4) Uiso 0.203(3) 1 d D U P D 3
F81" F 0.3012(10) 0.5503(11) 0.3905(10) 0.147(4) Uiso 0.203(3) 1 d D U P D 3
F82" F 0.3142(10) 0.6422(10) 0.3895(10) 0.144(4) Uiso 0.203(3) 1 d D U P D 3
F83" F 0.3507(7) 0.5841(14) 0.3520(11) 0.153(4) Uiso 0.203(3) 1 d D U P D 3


_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
Ag1 N41 2.191(3) . ?
Ag1 N1 2.194(4) . ?
Ag1 O19 2.674(4) 6_565 ?
Ag1 O25 2.853(3) 6_565 ?
Ag1 O22 2.876(3) 6_565 ?
N1 C6 1.328(6) . ?
N1 C2 1.337(6) . ?
C2 C3 1.395(6) . ?
C3 C4 1.389(6) . ?
C3 C7 1.487(6) . ?
C4 C5 1.375(6) . ?
C5 C6 1.383(6) . ?
C5 C37 1.496(6) . ?
C7 O7 1.218(6) . ?
C7 N8 1.350(6) . ?
N8 C9 1.452(6) . ?
C9 C10 1.535(7) . ?
C10 C15 1.368(8) . ?
C10 C11 1.381(8) . ?
C11 C12 1.372(8) . ?
C12 C13 1.377(8) . ?
C13 C14 1.365(7) . ?
C13 O16 1.371(6) . ?
C14 C15 1.398(7) . ?
O16 C17 1.405(7) . ?
C17 C18 1.487(7) . ?
C18 O19 1.427(6) . ?
O19 C20 1.430(6) . ?
C20 C21 1.493(8) . ?
C21 O22 1.408(6) . ?
O22 C23 1.435(6) . ?
C23 C24 1.477(8) . ?
C24 O25 1.414(6) . ?
O25 C26 1.426(6) . ?
C26 C27 1.500(7) . ?
C27 O28 1.419(6) . ?
O28 C29 1.373(5) . ?
C29 C30 1.361(7) . ?
C29 C34 1.369(8) . ?
C30 C31 1.406(7) . ?
C31 C32 1.364(8) . ?
C32 C33 1.384(9) . ?
C32 C35 1.512(6) . ?
C33 C34 1.406(7) . ?
C35 N36 1.466(6) . ?
N36 C37 1.333(6) . ?
C37 O37 1.241(6) . ?
N41 C46 1.336(6) . ?
N41 C42 1.351(6) . ?
C42 C43 1.388(6) . ?
C43 C44 1.390(6) . ?
C43 C47 1.496(7) . ?
C44 C45 1.378(6) . ?
C45 C46 1.389(6) . ?
C45 C77 1.495(6) . ?
C47 O47 1.212(6) . ?
C47 N48 1.344(6) . ?
N48 C49 1.479(7) . ?
C49 C50 1.495(8) . ?
C50 C55 1.374(8) . ?
C50 C51 1.420(8) . ?
C51 C52 1.356(8) . ?
C52 C53 1.381(8) . ?
C53 C54 1.375(8) . ?
C53 O56 1.377(7) . ?
C54 C55 1.356(8) . ?
O56 C57 1.467(7) . ?
C57 C58 1.464(8) . ?
C58 O59 1.419(7) . ?
O59 C60 1.389(8) . ?
O59 C60' 1.466(12) . ?
C60 C61 1.520(13) . ?
C61 O62 1.414(10) . ?
O62 C63 1.418(8) . ?
C63 C64 1.451(13) . ?
C64 O65 1.403(8) . ?
O65 C66 1.415(9) . ?
C66 C67 1.505(13) . ?
C67 O68 1.409(10) . ?
O68 C69 1.390(7) . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C72 C75 1.398(8) . ?
C73 C74 1.3900 . ?
C60' C61' 1.43(2) . ?
C61' O62' 1.416(13) . ?
O62' C63' 1.400(13) . ?
C63' C64' 1.47(2) . ?
C64' O65' 1.414(13) . ?
O65' C66' 1.407(13) . ?
C66' C67' 1.33(2) . ?
C67' O68' 1.417(13) . ?
O68' C69' 1.440(15) . ?
C69' C70' 1.3900 . ?
C69' C74' 1.3900 . ?
C70' C71' 1.3900 . ?
C71' C72' 1.3900 . ?
C72' C73' 1.3900 . ?
C72' C75 1.719(11) . ?
C73' C74' 1.3900 . ?
C75 N76 1.456(7) . ?
N76 C77 1.322(6) . ?
C77 O77 1.236(5) . ?
S80 O82 1.415(6) . ?
S80 O83 1.473(8) . ?
S80 O81 1.482(7) . ?
S80 C80 1.772(8) . ?
C80 F81 1.328(9) . ?
C80 F83 1.329(9) . ?
C80 F82 1.352(9) . ?
S80' O83' 1.429(9) . ?
S80' O82' 1.440(9) . ?
S80' O81' 1.462(9) . ?
S80' C80' 1.820(9) . ?
C80' F82' 1.312(10) . ?
C80' F81' 1.320(9) . ?
C80' F83' 1.325(10) . ?
S80" O81" 1.431(9) . ?
S80" O83" 1.440(9) . ?
S80" O82" 1.464(9) . ?
S80" C80" 1.819(9) . ?
C80" F83" 1.318(10) . ?
C80" F81" 1.326(10) . ?
C80" F82" 1.332(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
N41 Ag1 N1 164.32(16) . . ?
N41 Ag1 O19 90.10(12) . 6_565 ?
N1 Ag1 O19 98.67(15) . 6_565 ?
N41 Ag1 O25 94.11(11) . 6_565 ?
N1 Ag1 O25 94.00(12) . 6_565 ?
O19 Ag1 O25 114.64(11) 6_565 6_565 ?
N41 Ag1 O22 115.29(13) . 6_565 ?
N1 Ag1 O22 80.37(14) . 6_565 ?
O19 Ag1 O22 62.22(10) 6_565 6_565 ?
O25 Ag1 O22 57.39(9) 6_565 6_565 ?
C6 N1 C2 118.0(4) . . ?
C6 N1 Ag1 114.8(3) . . ?
C2 N1 Ag1 127.0(3) . . ?
N1 C2 C3 122.8(4) . . ?
C4 C3 C2 117.9(4) . . ?
C4 C3 C7 123.1(4) . . ?
C2 C3 C7 119.0(4) . . ?
C5 C4 C3 119.5(4) . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 C37 125.4(4) . . ?
C6 C5 C37 116.3(4) . . ?
N1 C6 C5 123.6(4) . . ?
O7 C7 N8 122.2(4) . . ?
O7 C7 C3 121.5(4) . . ?
N8 C7 C3 116.3(4) . . ?
C7 N8 C9 121.5(4) . . ?
N8 C9 C10 111.5(4) . . ?
C15 C10 C11 119.1(5) . . ?
C15 C10 C9 119.6(5) . . ?
C11 C10 C9 121.3(5) . . ?
C12 C11 C10 119.8(5) . . ?
C11 C12 C13 121.1(5) . . ?
C14 C13 O16 124.6(5) . . ?
C14 C13 C12 119.7(5) . . ?
O16 C13 C12 115.7(5) . . ?
C13 C14 C15 119.1(5) . . ?
C10 C15 C14 121.1(5) . . ?
C13 O16 C17 118.6(4) . . ?
O16 C17 C18 108.4(5) . . ?
O19 C18 C17 109.7(4) . . ?
C18 O19 C20 110.7(4) . . ?
C18 O19 Ag1 112.4(3) . 6_665 ?
C20 O19 Ag1 110.6(3) . 6_665 ?
O19 C20 C21 108.6(4) . . ?
O22 C21 C20 109.7(5) . . ?
C21 O22 C23 111.6(4) . . ?
C21 O22 Ag1 110.4(3) . 6_665 ?
C23 O22 Ag1 116.8(3) . 6_665 ?
O22 C23 C24 109.7(4) . . ?
O25 C24 C23 108.4(4) . . ?
C24 O25 C26 113.1(3) . . ?
C24 O25 Ag1 119.9(2) . 6_665 ?
C26 O25 Ag1 119.4(3) . 6_665 ?
O25 C26 C27 108.1(4) . . ?
O28 C27 C26 107.3(4) . . ?
C29 O28 C27 117.7(4) . . ?
C30 C29 C34 120.5(4) . . ?
C30 C29 O28 115.2(5) . . ?
C34 C29 O28 124.2(5) . . ?
C29 C30 C31 120.6(5) . . ?
C32 C31 C30 120.1(5) . . ?
C31 C32 C33 118.7(5) . . ?
C31 C32 C35 120.2(5) . . ?
C33 C32 C35 120.9(6) . . ?
C32 C33 C34 121.5(6) . . ?
C29 C34 C33 118.5(5) . . ?
N36 C35 C32 111.4(4) . . ?
C37 N36 C35 120.0(4) . . ?
O37 C37 N36 122.6(4) . . ?
O37 C37 C5 120.0(4) . . ?
N36 C37 C5 117.4(4) . . ?
C46 N41 C42 118.2(4) . . ?
C46 N41 Ag1 120.3(3) . . ?
C42 N41 Ag1 120.8(3) . . ?
N41 C42 C43 122.6(4) . . ?
C42 C43 C44 118.0(4) . . ?
C42 C43 C47 116.4(4) . . ?
C44 C43 C47 125.6(4) . . ?
C45 C44 C43 119.9(4) . . ?
C44 C45 C46 118.4(4) . . ?
C44 C45 C77 119.3(4) . . ?
C46 C45 C77 122.3(4) . . ?
N41 C46 C45 122.8(4) . . ?
O47 C47 N48 122.9(5) . . ?
O47 C47 C43 120.0(4) . . ?
N48 C47 C43 117.1(4) . . ?
C47 N48 C49 121.3(4) . . ?
N48 C49 C50 109.8(4) . . ?
C55 C50 C51 116.0(5) . . ?
C55 C50 C49 123.9(5) . . ?
C51 C50 C49 119.8(5) . . ?
C52 C51 C50 121.3(6) . . ?
C51 C52 C53 120.3(5) . . ?
C54 C53 O56 125.1(5) . . ?
C54 C53 C52 119.3(6) . . ?
O56 C53 C52 115.5(5) . . ?
C55 C54 C53 119.9(6) . . ?
C54 C55 C50 123.0(5) . . ?
C53 O56 C57 116.0(4) . . ?
C58 C57 O56 107.3(5) . . ?
O59 C58 C57 109.6(5) . . ?
C60 O59 C58 117.3(6) . . ?
C58 O59 C60' 103.4(7) . . ?
O59 C60 C61 111.2(7) . . ?
O62 C61 C60 109.7(7) . . ?
C61 O62 C63 113.7(7) . . ?
O62 C63 C64 109.7(7) . . ?
O65 C64 C63 113.4(8) . . ?
C64 O65 C66 112.5(6) . . ?
O65 C66 C67 108.6(7) . . ?
O68 C67 C66 111.5(8) . . ?
C69 O68 C67 121.2(7) . . ?
O68 C69 C70 124.5(5) . . ?
O68 C69 C74 115.5(5) . . ?
C70 C69 C74 120.0 . . ?
C69 C70 C71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 C75 119.2(5) . . ?
C73 C72 C75 120.5(5) . . ?
C74 C73 C72 120.0 . . ?
C73 C74 C69 120.0 . . ?
C61' C60' O59 107.0(13) . . ?
O62' C61' C60' 111.1(13) . . ?
C63' O62' C61' 111.2(13) . . ?
O62' C63' C64' 112.5(14) . . ?
O65' C64' C63' 111.3(14) . . ?
C66' O65' C64' 111.4(11) . . ?
C67' C66' O65' 121.8(17) . . ?
C66' C67' O68' 120.7(16) . . ?
C67' O68' C69' 121.2(15) . . ?
C70' C69' C74' 120.0 . . ?
C70' C69' O68' 114.2(11) . . ?
C74' C69' O68' 125.6(11) . . ?
C69' C70' C71' 120.0 . . ?
C70' C71' C72' 120.0 . . ?
C73' C72' C71' 120.0 . . ?
C73' C72' C75 120.2(9) . . ?
C71' C72' C75 119.6(9) . . ?
C74' C73' C72' 120.0 . . ?
C73' C74' C69' 120.0 . . ?
C72 C75 N76 120.9(6) . . ?
N76 C75 C72' 105.5(7) . . ?
C77 N76 C75 122.1(4) . . ?
O77 C77 N76 123.1(4) . . ?
O77 C77 C45 120.2(4) . . ?
N76 C77 C45 116.8(4) . . ?
O82 S80 O83 112.4(8) . . ?
O82 S80 O81 113.9(7) . . ?
O83 S80 O81 108.0(7) . . ?
O82 S80 C80 112.6(6) . . ?
O83 S80 C80 98.1(6) . . ?
O81 S80 C80 110.8(6) . . ?
F81 C80 F83 108.4(10) . . ?
F81 C80 F82 107.9(10) . . ?
F83 C80 F82 100.1(10) . . ?
F81 C80 S80 113.9(8) . . ?
F83 C80 S80 114.0(9) . . ?
F82 C80 S80 111.6(8) . . ?
O83' S80' O82' 122.3(13) . . ?
O83' S80' O81' 111.5(13) . . ?
O82' S80' O81' 113.0(13) . . ?
O83' S80' C80' 104.6(11) . . ?
O82' S80' C80' 102.2(11) . . ?
O81' S80' C80' 99.6(10) . . ?
F82' C80' F81' 108.9(14) . . ?
F82' C80' F83' 110.4(14) . . ?
F81' C80' F83' 106.1(14) . . ?
F82' C80' S80' 106.9(12) . . ?
F81' C80' S80' 114.9(13) . . ?
F83' C80' S80' 109.6(12) . . ?
O81" S80" O83" 118.7(14) . . ?
O81" S80" O82" 114.9(13) . . ?
O83" S80" O82" 112.0(13) . . ?
O81" S80" C80" 104.8(11) . . ?
O83" S80" C80" 102.1(11) . . ?
O82" S80" C80" 101.5(10) . . ?
F83" C80" F81" 108.1(14) . . ?
F83" C80" F82" 106.8(14) . . ?
F81" C80" F82" 107.7(14) . . ?
F83" C80" S80" 114.2(12) . . ?
F81" C80" S80" 108.3(12) . . ?
F82" C80" S80" 111.6(12) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -0.5(8) . . . . ?
Ag1 N1 C2 C3 173.2(4) . . . . ?
N1 C2 C3 C4 -0.7(8) . . . . ?
N1 C2 C3 C7 -179.9(5) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
C7 C3 C4 C5 -179.8(5) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C3 C4 C5 C37 -179.7(5) . . . . ?
C2 N1 C6 C5 1.5(9) . . . . ?
Ag1 N1 C6 C5 -173.0(4) . . . . ?
C4 C5 C6 N1 -1.1(9) . . . . ?
C37 C5 C6 N1 178.4(5) . . . . ?
C4 C3 C7 O7 -149.6(6) . . . . ?
C2 C3 C7 O7 29.5(8) . . . . ?
C4 C3 C7 N8 29.9(8) . . . . ?
C2 C3 C7 N8 -151.0(5) . . . . ?
O7 C7 N8 C9 -0.4(8) . . . . ?
C3 C7 N8 C9 -179.9(5) . . . . ?
C7 N8 C9 C10 156.6(5) . . . . ?
N8 C9 C10 C15 -85.1(6) . . . . ?
N8 C9 C10 C11 95.4(6) . . . . ?
C15 C10 C11 C12 -0.6(8) . . . . ?
C9 C10 C11 C12 178.8(5) . . . . ?
C10 C11 C12 C13 -0.6(9) . . . . ?
C11 C12 C13 C14 2.2(9) . . . . ?
C11 C12 C13 O16 -179.2(5) . . . . ?
O16 C13 C14 C15 179.1(4) . . . . ?
C12 C13 C14 C15 -2.5(7) . . . . ?
C11 C10 C15 C14 0.3(7) . . . . ?
C9 C10 C15 C14 -179.1(4) . . . . ?
C13 C14 C15 C10 1.2(7) . . . . ?
C14 C13 O16 C17 -3.4(7) . . . . ?
C12 C13 O16 C17 178.0(5) . . . . ?
C13 O16 C17 C18 -175.1(4) . . . . ?
O16 C17 C18 O19 -70.0(6) . . . . ?
C17 C18 O19 C20 175.9(5) . . . . ?
C17 C18 O19 Ag1 -59.9(5) . . . 6_665 ?
C18 O19 C20 C21 -172.4(5) . . . . ?
Ag1 O19 C20 C21 62.3(5) 6_665 . . . ?
O19 C20 C21 O22 -70.2(6) . . . . ?
C20 C21 O22 C23 171.0(4) . . . . ?
C20 C21 O22 Ag1 39.4(5) . . . 6_665 ?
C21 O22 C23 C24 -176.3(4) . . . . ?
Ag1 O22 C23 C24 -48.0(4) 6_665 . . . ?
O22 C23 C24 O25 59.2(5) . . . . ?
C23 C24 O25 C26 166.1(4) . . . . ?
C23 C24 O25 Ag1 -44.4(5) . . . 6_665 ?
C24 O25 C26 C27 -171.4(4) . . . . ?
Ag1 O25 C26 C27 39.0(5) 6_665 . . . ?
O25 C26 C27 O28 64.7(5) . . . . ?
C26 C27 O28 C29 172.4(4) . . . . ?
C27 O28 C29 C30 -175.2(4) . . . . ?
C27 O28 C29 C34 4.1(6) . . . . ?
C34 C29 C30 C31 -2.8(7) . . . . ?
O28 C29 C30 C31 176.5(4) . . . . ?
C29 C30 C31 C32 1.1(7) . . . . ?
C30 C31 C32 C33 0.8(7) . . . . ?
C30 C31 C32 C35 -175.2(4) . . . . ?
C31 C32 C33 C34 -1.0(7) . . . . ?
C35 C32 C33 C34 175.0(4) . . . . ?
C30 C29 C34 C33 2.6(7) . . . . ?
O28 C29 C34 C33 -176.7(4) . . . . ?
C32 C33 C34 C29 -0.7(8) . . . . ?
C31 C32 C35 N36 -79.0(7) . . . . ?
C33 C32 C35 N36 105.0(6) . . . . ?
C32 C35 N36 C37 157.1(6) . . . . ?
C35 N36 C37 O37 -2.3(9) . . . . ?
C35 N36 C37 C5 178.1(5) . . . . ?
C4 C5 C37 O37 -169.1(6) . . . . ?
C6 C5 C37 O37 11.5(8) . . . . ?
C4 C5 C37 N36 10.5(8) . . . . ?
C6 C5 C37 N36 -168.9(5) . . . . ?
C46 N41 C42 C43 1.8(6) . . . . ?
Ag1 N41 C42 C43 172.6(3) . . . . ?
N41 C42 C43 C44 -2.0(6) . . . . ?
N41 C42 C43 C47 179.4(4) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
C47 C43 C44 C45 178.6(4) . . . . ?
C43 C44 C45 C46 1.8(6) . . . . ?
C43 C44 C45 C77 -179.3(4) . . . . ?
C42 N41 C46 C45 0.3(6) . . . . ?
Ag1 N41 C46 C45 -170.6(3) . . . . ?
C44 C45 C46 N41 -2.0(6) . . . . ?
C77 C45 C46 N41 179.0(4) . . . . ?
C42 C43 C47 O47 -0.8(6) . . . . ?
C44 C43 C47 O47 -179.3(4) . . . . ?
C42 C43 C47 N48 -179.4(4) . . . . ?
C44 C43 C47 N48 2.1(7) . . . . ?
O47 C47 N48 C49 9.6(7) . . . . ?
C43 C47 N48 C49 -171.9(4) . . . . ?
C47 N48 C49 C50 88.4(6) . . . . ?
N48 C49 C50 C55 -84.5(7) . . . . ?
N48 C49 C50 C51 89.7(6) . . . . ?
C55 C50 C51 C52 1.3(8) . . . . ?
C49 C50 C51 C52 -173.4(5) . . . . ?
C50 C51 C52 C53 1.4(9) . . . . ?
C51 C52 C53 C54 -2.7(9) . . . . ?
C51 C52 C53 O56 177.4(5) . . . . ?
O56 C53 C54 C55 -178.7(6) . . . . ?
C52 C53 C54 C55 1.4(9) . . . . ?
C53 C54 C55 C50 1.4(10) . . . . ?
C51 C50 C55 C54 -2.6(9) . . . . ?
C49 C50 C55 C54 171.7(6) . . . . ?
C54 C53 O56 C57 26.8(8) . . . . ?
C52 C53 O56 C57 -153.3(5) . . . . ?
C53 O56 C57 C58 158.8(5) . . . . ?
O56 C57 C58 O59 -64.2(6) . . . . ?
C57 C58 O59 C60 -168.2(7) . . . . ?
C57 C58 O59 C60' 177.0(13) . . . . ?
C58 O59 C60 C61 -173.7(7) . . . . ?
O59 C60 C61 O62 -75.7(10) . . . . ?
C60 C61 O62 C63 168.3(8) . . . . ?
C61 O62 C63 C64 180.0(7) . . . . ?
O62 C63 C64 O65 167.9(7) . . . . ?
C63 C64 O65 C66 78.6(10) . . . . ?
C64 O65 C66 C67 -176.0(8) . . . . ?
O65 C66 C67 O68 -73.3(11) . . . . ?
C66 C67 O68 C69 94.0(10) . . . . ?
C67 O68 C69 C70 11.1(10) . . . . ?
C67 O68 C69 C74 -167.8(6) . . . . ?
O68 C69 C70 C71 -178.9(6) . . . . ?
C74 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C70 C71 C72 C75 173.6(6) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C75 C72 C73 C74 -173.5(6) . . . . ?
C72 C73 C74 C69 0.0 . . . . ?
O68 C69 C74 C73 179.0(6) . . . . ?
C70 C69 C74 C73 0.0 . . . . ?
C58 O59 C60' C61' -170.2(15) . . . . ?
O59 C60' C61' O62' -52(3) . . . . ?
C60' C61' O62' C63' 172.6(18) . . . . ?
C61' O62' C63' C64' 180.0(17) . . . . ?
O62' C63' C64' O65' -67(3) . . . . ?
C63' C64' O65' C66' -179.8(18) . . . . ?
C64' O65' C66' C67' 61(3) . . . . ?
O65' C66' C67' O68' -75(3) . . . . ?
C66' C67' O68' C69' -84(2) . . . . ?
C67' O68' C69' C70' 164.7(14) . . . . ?
C67' O68' C69' C74' -11(2) . . . . ?
C74' C69' C70' C71' 0.0 . . . . ?
O68' C69' C70' C71' -175.7(14) . . . . ?
C69' C70' C71' C72' 0.0 . . . . ?
C70' C71' C72' C73' 0.0 . . . . ?
C70' C71' C72' C75 175.5(12) . . . . ?
C71' C72' C73' C74' 0.0 . . . . ?
C75 C72' C73' C74' -175.4(12) . . . . ?
C72' C73' C74' C69' 0.0 . . . . ?
C70' C69' C74' C73' 0.0 . . . . ?
O68' C69' C74' C73' 175.2(16) . . . . ?
C71 C72 C75 N76 -69.9(7) . . . . ?
C73 C72 C75 N76 103.7(6) . . . . ?
C73' C72' C75 N76 78.9(10) . . . . ?
C71' C72' C75 N76 -96.6(9) . . . . ?
C72 C75 N76 C77 95.3(7) . . . . ?
C72' C75 N76 C77 95.3(8) . . . . ?
C75 N76 C77 O77 -2.0(8) . . . . ?
C75 N76 C77 C45 177.8(5) . . . . ?
C44 C45 C77 O77 -22.5(6) . . . . ?
C46 C45 C77 O77 156.5(4) . . . . ?
C44 C45 C77 N76 157.8(4) . . . . ?
C46 C45 C77 N76 -23.3(6) . . . . ?
O82 S80 C80 F81 35.9(12) . . . . ?
O83 S80 C80 F81 -82.5(11) . . . . ?
O81 S80 C80 F81 164.8(10) . . . . ?
O82 S80 C80 F83 -89.1(11) . . . . ?
O83 S80 C80 F83 152.5(11) . . . . ?
O81 S80 C80 F83 39.7(12) . . . . ?
O82 S80 C80 F82 158.4(10) . . . . ?
O83 S80 C80 F82 40.0(11) . . . . ?
O81 S80 C80 F82 -72.8(11) . . . . ?
O83' S80' C80' F82' 51(2) . . . . ?
O82' S80' C80' F82' 179.9(19) . . . . ?
O81' S80' C80' F82' -63.9(19) . . . . ?
O83' S80' C80' F81' -69(2) . . . . ?
O82' S80' C80' F81' 59(2) . . . . ?
O81' S80' C80' F81' 175(2) . . . . ?
O83' S80' C80' F83' 171(2) . . . . ?
O82' S80' C80' F83' -60(2) . . . . ?
O81' S80' C80' F83' 55.8(19) . . . . ?
O81" S80" C80" F83" 11(2) . . . . ?
O83" S80" C80" F83" 136(2) . . . . ?
O82" S80" C80" F83" -109(2) . . . . ?
O81" S80" C80" F81" -109(2) . . . . ?
O83" S80" C80" F81" 15(2) . . . . ?
O82" S80" C80" F81" 130.8(19) . . . . ?
O81" S80" C80" F82" 132(2) . . . . ?
O83" S80" C80" F82" -103(2) . . . . ?
O82" S80" C80" F82" 12(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N36 H36A O77 0.90 1.99 2.872(5) 167.1 6_665 yes
N76 H76A O82 0.90 2.08 2.918(11) 154.9 . yes
N76 H76A S80' 0.90 3.03 3.884(17) 159.2 . yes
N76 H76A O83' 0.90 2.04 2.82(2) 143.6 . yes
N76 H76A O83" 0.90 2.09 2.96(3) 162.7 . yes

_refine_diff_density_max         1.092
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.096



#===END





