# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_abs2
_audit_block_doi                 10.5517/ccdc.csd.cc2m1v0k
_database_code_depnum_ccdc_archive 'CCDC 2414838'
loop_
_audit_author_name
_audit_author_address
'Can-Zhong Lu'
;none
China
;
_audit_update_record             
;
2025-01-06 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_audit_creation_date             2024-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Phen-Tpa
_chemical_formula_moiety         '2(C48 H34 N4), 2(C7 H7.294 O0.583), 4(H2 O)'
_chemical_formula_sum            'C110 H92 N8 O4.50'
_chemical_formula_weight         1597.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C110 H92 N8 O4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.74650(10)
_cell_length_b                   10.17140(10)
_cell_length_c                   21.3460(2)
_cell_angle_alpha                89.8470(10)
_cell_angle_beta                 85.1040(10)
_cell_angle_gamma                75.2930(10)
_cell_volume                     2038.95(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    28194
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      56.3090
_cell_measurement_theta_min      1.8940
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
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   ?
_exptl_crystal_colour            'clear bluish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             844
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -1 -4 0.0751
7 1 4 0.0969
-1 1 15 0.0641
-1 -6 9 0.1767
1 7 0 0.2031
1 0 -15 0.0885
-6 -1 7 0.0652
6 1 -7 0.0769

_exptl_crystal_preparation       none
_exptl_crystal_recrystallization_method none
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.9890 -0.9996 -4.0252 0.5256 0.8288 -0.0315
6.9890 0.9996 4.0252 -0.5256 -0.8288 0.0315
-1.0053 0.9951 14.9843 0.6432 -0.4420 -0.5992
-0.9944 -5.9973 8.9620 0.7125 -0.5007 0.4289
0.9901 6.9941 0.0325 -0.3990 0.1910 -0.8140
1.0040 0.0041 -14.9802 -0.6871 0.4839 0.4774
-5.9940 -1.0022 6.9666 0.8709 0.2971 -0.3146
5.9940 1.0022 -6.9666 -0.8709 -0.2971 0.3146

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38753
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.315
_diffrn_reflns_theta_min         1.806
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00 111.00   0.50    0.05    --   68.60-125.00-180.00  182
  2  ω     20.00 111.00   0.50    0.05    --   68.60-125.00-180.00  182
  3  ω     20.00 111.00   0.50    0.05    --   68.60-125.00-150.00  182
  4  ω     -5.00 101.00   0.50    0.05    --   68.60 -85.00-103.00  212
  5  ω     20.00 111.00   0.50    0.05    --   68.60-125.00  30.00  182
  6  ω     -5.00  92.00   0.50    0.05    --   68.60 -57.00   0.00  194
  7  ω     -5.00  92.00   0.50    0.05    --   68.60 -57.00   0.00  194
  8  ω     -5.00  92.00   0.50    0.05    --   68.60 -57.00  90.00  194
  9  ω     82.00 141.00   0.50    0.05    --   68.60  85.00  15.00  118
 10  ω     79.00 140.00   0.50    0.05    --   68.60 125.00  90.00  122
 11  ω    -73.00  23.00   0.50    0.05    --   -0.39 -57.00  90.00  192
 12  ω   -116.00 -79.00   0.50    0.05    --  -69.38-125.00 150.00   74
 13  ω   -141.00 -79.00   0.50    0.05    --  -69.38-125.00  60.00  124
 14  ω   -142.00 -91.00   0.50    0.05    --  -69.38 -99.00 -30.00  102
 15  ω    -73.00  23.00   0.50    0.05    --   -0.39 -57.00-120.00  192
 16  ω     -8.00  38.00   0.50    0.05    --   -0.39 -99.00-180.00   92
 17  ω    -73.00  23.00   0.50    0.05    --   -0.39 -57.00-120.00  192
 18  ω    -38.00  32.00   0.50    0.05    --   -0.39 -85.00-103.00  140
 19  ω   -142.00 -88.00   0.50    0.05    --  -69.38 -99.00   0.00  108
 20  ω   -142.00 -82.00   0.50    0.05    --  -69.38 -85.00-103.00  120
 21  ω   -128.00 -90.00   0.50    0.05    --  -69.38 -99.00-150.00   76
 22  ω   -131.00 -41.00   0.50    0.05    --  -69.38 -77.00-150.00  180
 23  ω   -143.00 -67.00   0.50    0.05    --  -69.38 -77.00 -90.00  152
 24  ω   -143.00 -67.00   0.50    0.05    --  -69.38 -77.00 -90.00  152
 25  ω    -20.00   5.00   0.50    0.05    --  -69.38  77.00-180.00   50
 26  ω    -33.00  39.00   0.50    0.05    --   -0.39  85.00  15.00  144
 27  ω    -75.00 -39.00   0.50    0.05    --  -69.38 125.00   0.00   72
 28  ω   -111.00 -78.00   0.50    0.05    --  -69.38 125.00   0.00   66
 29  ω   -102.00   5.00   0.50    0.05    --  -69.38  85.00  15.00  214
 30  ω    -73.00 -46.00   0.50    0.05    --  -69.38  77.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0917403000
_diffrn_orient_matrix_UB_12      -0.0442484000
_diffrn_orient_matrix_UB_13      0.0397095000
_diffrn_orient_matrix_UB_21      -0.1020548000
_diffrn_orient_matrix_UB_22      0.0419357000
_diffrn_orient_matrix_UB_23      -0.0391289000
_diffrn_orient_matrix_UB_31      0.0387907000
_diffrn_orient_matrix_UB_32      -0.1217377000
_diffrn_orient_matrix_UB_33      -0.0293007000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'micro-focus metaljet'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7286
_reflns_number_total             7974
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         7974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+0.8125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Sof(O60)=Sof(H60)=FVAR(1)
3.a Free rotating group:
 O60(H60), O61(H61A,H61B), O62(H62A,H62B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C16(H16), C17(H17),
 C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C38(H38),
 C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48),
  C49(H49), C50(H50), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.44848(11) 0.72044(10) 0.43917(5) 0.0231(2) Uani 1 1 d . . . . .
C2 C 0.43487(14) 0.64207(13) 0.39220(6) 0.0239(3) Uani 1 1 d . . . . .
H2 H 0.3602 0.6772 0.3661 0.029 Uiso 1 1 calc R U . . .
C3 C 0.52201(13) 0.51026(12) 0.37739(5) 0.0197(2) Uani 1 1 d . . . . .
C4 C 0.63388(13) 0.46402(12) 0.41405(5) 0.0196(2) Uani 1 1 d . . . . .
H4 H 0.6958 0.3760 0.4062 0.024 Uiso 1 1 calc R U . . .
C5 C 0.65679(13) 0.54658(12) 0.46310(5) 0.0188(2) Uani 1 1 d . . . . .
C6 C 0.77663(13) 0.50611(12) 0.49984(6) 0.0212(2) Uani 1 1 d . . . . .
H6 H 0.8420 0.4198 0.4922 0.025 Uiso 1 1 calc R U . . .
C7 C 0.79739(13) 0.58989(12) 0.54535(5) 0.0208(2) Uani 1 1 d . . . . .
H7 H 0.8801 0.5635 0.5676 0.025 Uiso 1 1 calc R U . . .
C8 C 0.69677(12) 0.71782(12) 0.56059(5) 0.0177(2) Uani 1 1 d . . . . .
C9 C 0.71280(12) 0.80393(12) 0.60961(5) 0.0181(2) Uani 1 1 d . . . . .
H9 H 0.7951 0.7803 0.6323 0.022 Uiso 1 1 calc R U . . .
C10 C 0.60968(12) 0.92209(12) 0.62473(5) 0.0173(2) Uani 1 1 d . . . . .
C11 C 0.49002(12) 0.95080(12) 0.58933(5) 0.0189(2) Uani 1 1 d . . . . .
H11 H 0.4173 1.0312 0.6000 0.023 Uiso 1 1 calc R U . . .
N12 N 0.47157(10) 0.87443(10) 0.54254(5) 0.0192(2) Uani 1 1 d . . . . .
C13 C 0.57462(12) 0.75851(12) 0.52723(5) 0.0174(2) Uani 1 1 d . . . . .
C14 C 0.55804(12) 0.67379(12) 0.47535(5) 0.0183(2) Uani 1 1 d . . . . .
C15 C 0.49045(13) 0.43279(12) 0.32402(5) 0.0192(2) Uani 1 1 d . . . . .
C16 C 0.59203(13) 0.32408(12) 0.29374(5) 0.0198(2) Uani 1 1 d . . . . .
H16 H 0.6841 0.2966 0.3084 0.024 Uiso 1 1 calc R U . . .
C17 C 0.56139(13) 0.25543(12) 0.24276(5) 0.0199(2) Uani 1 1 d . . . . .
H17 H 0.6324 0.1816 0.2234 0.024 Uiso 1 1 calc R U . . .
C18 C 0.42724(13) 0.29367(12) 0.21966(5) 0.0183(2) Uani 1 1 d . . . . .
C19 C 0.32507(13) 0.40144(12) 0.24983(5) 0.0199(2) Uani 1 1 d . . . . .
H19 H 0.2331 0.4291 0.2351 0.024 Uiso 1 1 calc R U . . .
C20 C 0.35607(13) 0.46831(12) 0.30084(5) 0.0201(2) Uani 1 1 d . . . . .
H20 H 0.2841 0.5406 0.3208 0.024 Uiso 1 1 calc R U . . .
C21 C 0.50473(12) 0.16614(12) 0.11948(5) 0.0175(2) Uani 1 1 d . . . . .
C22 C 0.59453(12) 0.24117(12) 0.09243(5) 0.0190(2) Uani 1 1 d . . . . .
H22 H 0.5834 0.3326 0.1057 0.023 Uiso 1 1 calc R U . . .
C23 C 0.70060(12) 0.18208(12) 0.04588(5) 0.0196(2) Uani 1 1 d . . . . .
H23 H 0.7623 0.2333 0.0276 0.024 Uiso 1 1 calc R U . . .
C24 C 0.71712(13) 0.04885(12) 0.02582(5) 0.0209(2) Uani 1 1 d . . . . .
H24 H 0.7898 0.0088 -0.0060 0.025 Uiso 1 1 calc R U . . .
C25 C 0.62670(13) -0.02533(12) 0.05259(5) 0.0214(2) Uani 1 1 d . . . . .
H25 H 0.6374 -0.1164 0.0389 0.026 Uiso 1 1 calc R U . . .
C26 C 0.52078(13) 0.03250(12) 0.09926(5) 0.0197(2) Uani 1 1 d . . . . .
H26 H 0.4592 -0.0189 0.1174 0.024 Uiso 1 1 calc R U . . .
C27 C 0.25476(12) 0.21558(11) 0.16070(5) 0.0178(2) Uani 1 1 d . . . . .
C28 C 0.20281(13) 0.22301(12) 0.10137(6) 0.0203(2) Uani 1 1 d . . . . .
H28 H 0.2618 0.2351 0.0652 0.024 Uiso 1 1 calc R U . . .
C29 C 0.06527(13) 0.21275(12) 0.09516(6) 0.0236(3) Uani 1 1 d . . . . .
H29 H 0.0313 0.2169 0.0546 0.028 Uiso 1 1 calc R U . . .
C30 C -0.02293(13) 0.19650(12) 0.14738(6) 0.0251(3) Uani 1 1 d . . . . .
H30 H -0.1173 0.1906 0.1430 0.030 Uiso 1 1 calc R U . . .
C31 C 0.02853(13) 0.18903(12) 0.20625(6) 0.0234(3) Uani 1 1 d . . . . .
H31 H -0.0313 0.1782 0.2424 0.028 Uiso 1 1 calc R U . . .
C32 C 0.16626(13) 0.19715(12) 0.21294(6) 0.0201(2) Uani 1 1 d . . . . .
H32 H 0.2006 0.1901 0.2535 0.024 Uiso 1 1 calc R U . . .
N33 N 0.39491(10) 0.22627(10) 0.16709(4) 0.0200(2) Uani 1 1 d . . . . .
C34 C 0.61580(12) 1.01683(11) 0.67630(5) 0.0167(2) Uani 1 1 d . . . . .
C35 C 0.73754(12) 1.06007(12) 0.68592(5) 0.0176(2) Uani 1 1 d . . . . .
H35 H 0.8212 1.0283 0.6583 0.021 Uiso 1 1 calc R U . . .
C36 C 0.73843(12) 1.14872(12) 0.73517(5) 0.0175(2) Uani 1 1 d . . . . .
H36 H 0.8214 1.1793 0.7399 0.021 Uiso 1 1 calc R U . . .
C37 C 0.61849(12) 1.19350(11) 0.77795(5) 0.0159(2) Uani 1 1 d . . . . .
C38 C 0.49622(12) 1.15052(12) 0.76820(5) 0.0179(2) Uani 1 1 d . . . . .
H38 H 0.4133 1.1798 0.7965 0.021 Uiso 1 1 calc R U . . .
C39 C 0.49524(12) 1.06599(12) 0.71783(5) 0.0183(2) Uani 1 1 d . . . . .
H39 H 0.4101 1.0406 0.7113 0.022 Uiso 1 1 calc R U . . .
C40 C 0.75062(12) 1.27372(12) 0.85744(5) 0.0160(2) Uani 1 1 d . . . . .
C41 C 0.84659(12) 1.15066(12) 0.86807(5) 0.0178(2) Uani 1 1 d . . . . .
H41 H 0.8270 1.0676 0.8565 0.021 Uiso 1 1 calc R U . . .
C42 C 0.97104(12) 1.14902(12) 0.89564(5) 0.0199(2) Uani 1 1 d . . . . .
H42 H 1.0364 1.0646 0.9026 0.024 Uiso 1 1 calc R U . . .
C43 C 1.00080(12) 1.26956(13) 0.91310(5) 0.0206(2) Uani 1 1 d . . . . .
H43 H 1.0864 1.2681 0.9316 0.025 Uiso 1 1 calc R U . . .
C44 C 0.90397(13) 1.39234(12) 0.90319(5) 0.0201(2) Uani 1 1 d . . . . .
H44 H 0.9231 1.4752 0.9154 0.024 Uiso 1 1 calc R U . . .
C45 C 0.77968(12) 1.39487(12) 0.87560(5) 0.0181(2) Uani 1 1 d . . . . .
H45 H 0.7141 1.4793 0.8690 0.022 Uiso 1 1 calc R U . . .
C46 C 0.49213(12) 1.35355(11) 0.86309(5) 0.0164(2) Uani 1 1 d . . . . .
C47 C 0.47825(12) 1.35600(12) 0.92869(5) 0.0187(2) Uani 1 1 d . . . . .
H47 H 0.5557 1.3094 0.9511 0.022 Uiso 1 1 calc R U . . .
C48 C 0.35171(13) 1.42632(12) 0.96137(6) 0.0207(2) Uani 1 1 d . . . . .
H48 H 0.3438 1.4295 1.0060 0.025 Uiso 1 1 calc R U . . .
C49 C 0.23686(13) 1.49187(12) 0.92923(6) 0.0217(3) Uani 1 1 d . . . . .
H49 H 0.1493 1.5375 0.9516 0.026 Uiso 1 1 calc R U . . .
C50 C 0.25086(13) 1.49029(12) 0.86396(6) 0.0216(3) Uani 1 1 d . . . . .
H50 H 0.1723 1.5350 0.8417 0.026 Uiso 1 1 calc R U . . .
C51 C 0.37827(12) 1.42420(12) 0.83088(5) 0.0189(2) Uani 1 1 d . . . . .
H51 H 0.3880 1.4271 0.7863 0.023 Uiso 1 1 calc R U . . .
N52 N 0.62098(10) 1.27878(10) 0.83000(4) 0.0174(2) Uani 1 1 d . . . . .
C53 C 0.90711(14) 0.66139(16) 0.31154(7) 0.0327(3) Uani 1 1 d . . . . .
C54 C 0.89420(14) 0.75020(17) 0.26137(7) 0.0347(3) Uani 1 1 d . . . . .
H54 H 0.8917 0.7164 0.2201 0.042 Uiso 1 1 calc R U . . .
C55 C 0.88491(14) 0.88671(17) 0.27064(7) 0.0372(3) Uani 1 1 d . . . . .
H55 H 0.8752 0.9460 0.2359 0.045 Uiso 1 1 calc R U . . .
C56 C 0.88972(15) 0.93747(17) 0.33035(8) 0.0381(3) Uani 1 1 d . . . . .
H56 H 0.8827 1.0314 0.3368 0.046 Uiso 1 1 calc R U . . .
C57 C 0.90485(16) 0.85002(17) 0.38056(7) 0.0392(4) Uani 1 1 d . . . . .
H57 H 0.9099 0.8838 0.4215 0.047 Uiso 1 1 calc R U . . .
C58 C 0.91259(16) 0.71357(16) 0.37138(7) 0.0368(3) Uani 1 1 d . . . . .
H58 H 0.9217 0.6547 0.4063 0.044 Uiso 1 1 calc R U . . .
O59 O 0.9620(4) 0.4273(4) 0.35198(17) 0.0393(13) Uani 0.290(4) 1 d . . . . .
C59 C 0.91207(19) 0.51393(18) 0.30147(8) 0.0447(4) Uani 1 1 d . . . . .
O60 O 0.9427(4) 0.2841(4) 0.34491(16) 0.0345(12) Uani 0.294(4) 1 d G . P . .
H60 H 0.9257 0.2179 0.3659 0.052 Uiso 0.294(4) 1 d G U P . .
O61 O 0.21397(9) 0.93984(10) 0.48491(4) 0.0267(2) Uani 1 1 d G . . . .
H61A H 0.2528 0.8789 0.4572 0.040 Uiso 1 1 d G U . . .
H61B H 0.2801 0.9425 0.5080 0.040 Uiso 1 1 d G U . . .
O62 O 0.01309(12) 0.83283(11) 0.55445(6) 0.0476(3) Uani 1 1 d G . . . .
H62A H 0.0787 0.8613 0.5344 0.071 Uiso 1 1 d G U . . .
H62B H -0.0635 0.8894 0.5462 0.071 Uiso 1 1 d G U . . .
H59A H 0.811(2) 0.502(2) 0.2997(10) 0.072(6) Uiso 1 1 d . . . . .
H59B H 0.957(2) 0.486(2) 0.2599(11) 0.072(6) Uiso 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
N1 C2 1.3186(15) . ?
N1 C14 1.3578(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.4132(17) . ?
C3 C4 1.3804(17) . ?
C3 C15 1.4837(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.4110(15) . ?
C5 C6 1.4351(17) . ?
C5 C14 1.4126(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.3551(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.4355(17) . ?
C8 C9 1.4101(15) . ?
C8 C13 1.4102(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3755(17) . ?
C10 C11 1.4115(16) . ?
C10 C34 1.4800(15) . ?
C11 H11 0.9500 . ?
C11 N12 1.3188(15) . ?
N12 C13 1.3602(15) . ?
C13 C14 1.4497(15) . ?
C15 C16 1.3997(17) . ?
C15 C20 1.4000(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.3879(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.3982(17) . ?
C18 C19 1.3957(17) . ?
C18 N33 1.4151(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.3800(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.3901(16) . ?
C21 C26 1.3936(16) . ?
C21 N33 1.4276(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.3891(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.3879(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.3863(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.3868(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.3983(16) . ?
C27 C32 1.3927(17) . ?
C27 N33 1.4155(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.3881(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.3844(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.3871(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.3850(17) . ?
C32 H32 0.9500 . ?
C34 C35 1.3966(16) . ?
C34 C39 1.3939(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.3889(15) . ?
C36 H36 0.9500 . ?
C36 C37 1.3990(16) . ?
C37 C38 1.4007(16) . ?
C37 N52 1.4171(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.3806(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.3904(16) . ?
C40 C45 1.3955(16) . ?
C40 N52 1.4266(14) . ?
C41 H41 0.9500 . ?
C41 C42 1.3890(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.3884(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.3890(18) . ?
C44 H44 0.9500 . ?
C44 C45 1.3860(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.3951(16) . ?
C46 C51 1.3941(16) . ?
C46 N52 1.4215(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.3882(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.3848(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.3882(18) . ?
C50 H50 0.9500 . ?
C50 C51 1.3861(17) . ?
C51 H51 0.9500 . ?
C53 C54 1.393(2) . ?
C53 C58 1.3948(19) . ?
C53 C59 1.504(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.385(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(2) . ?
C58 H58 0.9500 . ?
O59 C59 1.429(4) . ?
O59 O60 1.525(5) . ?
C59 H59A 1.03(2) . ?
C59 H59B 0.97(2) . ?
O60 H60 0.8502 . ?
O61 H61A 0.8502 . ?
O61 H61B 0.8498 . ?
O62 H62A 0.8499 . ?
O62 H62B 0.8499 . ?

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 C14 117.92(11) . . ?
N1 C2 H2 117.3 . . ?
N1 C2 C3 125.48(12) . . ?
C3 C2 H2 117.3 . . ?
C2 C3 C15 119.13(11) . . ?
C4 C3 C2 116.21(10) . . ?
C4 C3 C15 124.65(11) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.42(11) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 122.29(11) . . ?
C4 C5 C14 118.04(11) . . ?
C14 C5 C6 119.67(10) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.61(11) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.27(11) . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 122.30(11) . . ?
C13 C8 C7 119.68(10) . . ?
C13 C8 C9 117.99(10) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.22(11) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 116.93(10) . . ?
C9 C10 C34 123.96(10) . . ?
C11 C10 C34 119.08(10) . . ?
C10 C11 H11 117.5 . . ?
N12 C11 C10 124.94(11) . . ?
N12 C11 H11 117.5 . . ?
C11 N12 C13 117.94(10) . . ?
C8 C13 C14 118.98(10) . . ?
N12 C13 C8 121.95(10) . . ?
N12 C13 C14 119.07(10) . . ?
N1 C14 C5 121.79(10) . . ?
N1 C14 C13 118.70(10) . . ?
C5 C14 C13 119.51(10) . . ?
C16 C15 C3 122.53(11) . . ?
C16 C15 C20 116.90(10) . . ?
C20 C15 C3 120.55(11) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.57(11) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.73(11) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 N33 121.49(10) . . ?
C19 C18 C17 118.05(10) . . ?
C19 C18 N33 120.46(11) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.81(11) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 119.0 . . ?
C19 C20 C15 121.92(11) . . ?
C19 C20 H20 119.0 . . ?
C22 C21 C26 119.76(10) . . ?
C22 C21 N33 120.21(10) . . ?
C26 C21 N33 120.01(10) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.82(11) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.52(11) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.49(11) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.47(11) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 119.93(11) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 N33 120.28(10) . . ?
C32 C27 C28 118.73(11) . . ?
C32 C27 N33 120.99(10) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.23(11) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.76(11) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.05(11) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.72(12) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.49(11) . . ?
C31 C32 H32 119.8 . . ?
C18 N33 C21 120.11(9) . . ?
C18 N33 C27 121.26(9) . . ?
C27 N33 C21 118.62(9) . . ?
C35 C34 C10 123.21(10) . . ?
C39 C34 C10 119.18(10) . . ?
C39 C34 C35 117.62(10) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.16(10) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.74(10) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C38 118.08(10) . . ?
C36 C37 N52 121.00(10) . . ?
C38 C37 N52 120.91(10) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.57(10) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 H39 119.1 . . ?
C38 C39 C34 121.76(10) . . ?
C38 C39 H39 119.1 . . ?
C41 C40 C45 119.35(10) . . ?
C41 C40 N52 121.44(10) . . ?
C45 C40 N52 119.18(10) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.08(11) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.61(11) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.24(11) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.50(11) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.20(11) . . ?
C44 C45 H45 119.9 . . ?
C47 C46 N52 119.90(10) . . ?
C51 C46 C47 119.19(10) . . ?
C51 C46 N52 120.91(10) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.27(11) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.39(11) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.37(11) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.70(11) . . ?
C51 C50 H50 119.7 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 119.99(11) . . ?
C50 C51 H51 120.0 . . ?
C37 N52 C40 120.86(9) . . ?
C37 N52 C46 120.69(9) . . ?
C46 N52 C40 117.53(9) . . ?
C54 C53 C58 118.17(14) . . ?
C54 C53 C59 120.72(13) . . ?
C58 C53 C59 121.09(15) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.00(13) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.28(15) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.39(15) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.31(14) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.82(15) . . ?
C57 C58 H58 119.6 . . ?
C59 O59 O60 113.3(3) . . ?
C53 C59 H59A 110.3(12) . . ?
C53 C59 H59B 108.3(13) . . ?
O59 C59 C53 115.01(18) . . ?
O59 C59 H59A 101.7(13) . . ?
O59 C59 H59B 117.0(13) . . ?
H59A C59 H59B 103.6(17) . . ?
O59 O60 H60 142.6 . . ?
H61A O61 H61B 104.5 . . ?
H62A O62 H62B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 -2.98(19) . . . . ?
N1 C2 C3 C15 178.15(12) . . . . ?
C2 N1 C14 C5 1.08(17) . . . . ?
C2 N1 C14 C13 -179.95(11) . . . . ?
C2 C3 C4 C5 -0.07(17) . . . . ?
C2 C3 C15 C16 159.45(12) . . . . ?
C2 C3 C15 C20 -19.22(17) . . . . ?
C3 C4 C5 C6 -176.09(11) . . . . ?
C3 C4 C5 C14 3.23(17) . . . . ?
C3 C15 C16 C17 -178.17(11) . . . . ?
C3 C15 C20 C19 177.59(11) . . . . ?
C4 C3 C15 C16 -19.31(18) . . . . ?
C4 C3 C15 C20 162.02(11) . . . . ?
C4 C5 C6 C7 178.03(11) . . . . ?
C4 C5 C14 N1 -3.85(17) . . . . ?
C4 C5 C14 C13 177.19(10) . . . . ?
C5 C6 C7 C8 3.47(18) . . . . ?
C6 C5 C14 N1 175.49(11) . . . . ?
C6 C5 C14 C13 -3.47(17) . . . . ?
C6 C7 C8 C9 177.11(11) . . . . ?
C6 C7 C8 C13 -0.80(18) . . . . ?
C7 C8 C9 C10 -176.46(11) . . . . ?
C7 C8 C13 N12 175.66(10) . . . . ?
C7 C8 C13 C14 -3.94(16) . . . . ?
C8 C9 C10 C11 0.22(16) . . . . ?
C8 C9 C10 C34 178.51(10) . . . . ?
C8 C13 C14 N1 -172.97(10) . . . . ?
C8 C13 C14 C5 6.02(16) . . . . ?
C9 C8 C13 N12 -2.33(17) . . . . ?
C9 C8 C13 C14 178.07(10) . . . . ?
C9 C10 C11 N12 -1.32(18) . . . . ?
C9 C10 C34 C35 46.39(17) . . . . ?
C9 C10 C34 C39 -133.43(12) . . . . ?
C10 C11 N12 C13 0.54(17) . . . . ?
C10 C34 C35 C36 -179.72(11) . . . . ?
C10 C34 C39 C38 177.53(11) . . . . ?
C11 C10 C34 C35 -135.36(12) . . . . ?
C11 C10 C34 C39 44.82(16) . . . . ?
C11 N12 C13 C8 1.34(16) . . . . ?
C11 N12 C13 C14 -179.06(10) . . . . ?
N12 C13 C14 N1 7.41(16) . . . . ?
N12 C13 C14 C5 -173.59(10) . . . . ?
C13 C8 C9 C10 1.48(16) . . . . ?
C14 N1 C2 C3 2.48(19) . . . . ?
C14 C5 C6 C7 -1.28(18) . . . . ?
C15 C3 C4 C5 178.72(11) . . . . ?
C15 C16 C17 C18 0.41(18) . . . . ?
C16 C15 C20 C19 -1.15(17) . . . . ?
C16 C17 C18 C19 -0.78(17) . . . . ?
C16 C17 C18 N33 178.95(11) . . . . ?
C17 C18 C19 C20 0.18(17) . . . . ?
C17 C18 N33 C21 -29.43(17) . . . . ?
C17 C18 N33 C27 149.93(11) . . . . ?
C18 C19 C20 C15 0.81(18) . . . . ?
C19 C18 N33 C21 150.29(11) . . . . ?
C19 C18 N33 C27 -30.35(17) . . . . ?
C20 C15 C16 C17 0.54(17) . . . . ?
C21 C22 C23 C24 0.44(17) . . . . ?
C22 C21 C26 C25 0.42(17) . . . . ?
C22 C21 N33 C18 -50.74(16) . . . . ?
C22 C21 N33 C27 129.88(12) . . . . ?
C22 C23 C24 C25 0.03(17) . . . . ?
C23 C24 C25 C26 -0.27(18) . . . . ?
C24 C25 C26 C21 0.05(18) . . . . ?
C26 C21 C22 C23 -0.66(17) . . . . ?
C26 C21 N33 C18 130.28(12) . . . . ?
C26 C21 N33 C27 -49.10(15) . . . . ?
C27 C28 C29 C30 0.68(18) . . . . ?
C28 C27 C32 C31 -1.24(17) . . . . ?
C28 C27 N33 C18 143.73(11) . . . . ?
C28 C27 N33 C21 -36.90(16) . . . . ?
C28 C29 C30 C31 -0.72(18) . . . . ?
C29 C30 C31 C32 -0.23(18) . . . . ?
C30 C31 C32 C27 1.22(18) . . . . ?
C32 C27 C28 C29 0.30(17) . . . . ?
C32 C27 N33 C18 -36.46(16) . . . . ?
C32 C27 N33 C21 142.90(11) . . . . ?
N33 C18 C19 C20 -179.55(11) . . . . ?
N33 C21 C22 C23 -179.65(10) . . . . ?
N33 C21 C26 C25 179.41(10) . . . . ?
N33 C27 C28 C29 -179.89(11) . . . . ?
N33 C27 C32 C31 178.95(11) . . . . ?
C34 C10 C11 N12 -179.69(11) . . . . ?
C34 C35 C36 C37 2.26(18) . . . . ?
C35 C34 C39 C38 -2.30(17) . . . . ?
C35 C36 C37 C38 -2.41(17) . . . . ?
C35 C36 C37 N52 176.99(10) . . . . ?
C36 C37 C38 C39 0.24(17) . . . . ?
C36 C37 N52 C40 -28.48(16) . . . . ?
C36 C37 N52 C46 162.74(11) . . . . ?
C37 C38 C39 C34 2.15(18) . . . . ?
C38 C37 N52 C40 150.89(11) . . . . ?
C38 C37 N52 C46 -17.89(16) . . . . ?
C39 C34 C35 C36 0.10(17) . . . . ?
C40 C41 C42 C43 0.27(17) . . . . ?
C41 C40 C45 C44 0.84(17) . . . . ?
C41 C40 N52 C37 -43.08(16) . . . . ?
C41 C40 N52 C46 126.05(11) . . . . ?
C41 C42 C43 C44 0.54(18) . . . . ?
C42 C43 C44 C45 -0.67(18) . . . . ?
C43 C44 C45 C40 -0.02(17) . . . . ?
C45 C40 C41 C42 -0.96(17) . . . . ?
C45 C40 N52 C37 138.73(11) . . . . ?
C45 C40 N52 C46 -52.14(15) . . . . ?
C46 C47 C48 C49 1.61(17) . . . . ?
C47 C46 C51 C50 -3.11(17) . . . . ?
C47 C46 N52 C37 134.62(11) . . . . ?
C47 C46 N52 C40 -34.53(15) . . . . ?
C47 C48 C49 C50 -2.04(17) . . . . ?
C48 C49 C50 C51 -0.12(17) . . . . ?
C49 C50 C51 C46 2.71(17) . . . . ?
C51 C46 C47 C48 0.97(17) . . . . ?
C51 C46 N52 C37 -44.95(15) . . . . ?
C51 C46 N52 C40 145.91(11) . . . . ?
N52 C37 C38 C39 -179.15(11) . . . . ?
N52 C40 C41 C42 -179.15(10) . . . . ?
N52 C40 C45 C44 179.07(10) . . . . ?
N52 C46 C47 C48 -178.60(10) . . . . ?
N52 C46 C51 C50 176.46(10) . . . . ?
C53 C54 C55 C56 0.6(2) . . . . ?
C54 C53 C58 C57 0.2(2) . . . . ?
C54 C53 C59 O59 164.4(2) . . . . ?
C54 C55 C56 C57 0.4(2) . . . . ?
C55 C56 C57 C58 -1.1(2) . . . . ?
C56 C57 C58 C53 0.8(2) . . . . ?
C58 C53 C54 C55 -1.0(2) . . . . ?
C58 C53 C59 O59 -16.8(3) . . . . ?
C59 C53 C54 C55 177.87(13) . . . . ?
C59 C53 C58 C57 -178.58(14) . . . . ?
O60 O59 C59 C53 170.5(2) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_olex2_submission_original_sample_id Phen-Tpa
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.582
_oxdiff_exptl_absorpt_empirical_full_min 0.477
####################################################################### 
# 
# 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_cxb_1_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2m1v1l
_database_code_depnum_ccdc_archive 'CCDC 2414839'
loop_
_audit_author_name
_audit_author_address
'Can-Zhong Lu'
;none
China
;
_audit_update_record             
;
2025-01-06 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_audit_creation_date             2024-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Ag+DTPA
_chemical_formula_moiety         'C87 H66 Ag N4 O P2, B F4, C7 H8'
_chemical_formula_sum            'C94 H74 Ag B F4 N4 O P2'
_chemical_formula_weight         1532.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0782 3.3823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9145(2)
_cell_length_b                   15.9498(2)
_cell_length_c                   19.2708(4)
_cell_angle_alpha                77.0980(10)
_cell_angle_beta                 81.031(2)
_cell_angle_gamma                77.6880(10)
_cell_volume                     3755.75(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34684
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      56.2600
_cell_measurement_theta_min      2.4850
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.578
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.116a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_preparation       none
_exptl_crystal_recrystallization_method none
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48504
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.365
_diffrn_reflns_theta_min         2.058
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  87.00   0.50    0.16    --   68.67 -57.00  30.00  160
  2  ω      0.00  26.00   0.50    0.16    --   68.67 -77.00   0.00   52
  3  ω     29.00  98.00   0.50    0.16    --   68.67 -77.00   0.00  138
  4  ω     12.00  60.00   0.50    0.16    --   68.67 -38.00-180.00   96
  5  ω     47.00 143.00   0.50    0.16    --   68.67  57.00-120.00  192
  6  ω     89.00 114.00   0.50    0.16    --   68.67  94.00-114.00   50
  7  ω     47.00 137.00   0.50    0.16    --   68.67  77.00 -30.00  180
  8  ω    -26.00  29.00   0.50    0.05    --   -0.62  94.00-114.00  110
  9  ω   -110.00 -20.00   0.50    0.16    --  -69.92 125.00-120.00  180
 10  ω    -83.00 -19.00   0.50    0.16    --  -69.92  94.00-114.00  128
 11  ω   -109.00 -65.00   0.50    0.16    --  -69.92 125.00 -30.00   88
 12  ω    -79.00 -54.00   0.50    0.16    --  -69.92 125.00  30.00   50
 13  ω   -106.00 -27.00   0.50    0.16    --  -69.92 125.00 120.00  158
 14  ω    -93.00 -64.00   0.50    0.16    --  -69.92  57.00  30.00   58
 15  ω    -22.00  56.00   0.50    0.05    --   -0.62  57.00-150.00  156
 16  ω    -42.00   3.00   0.50    0.16    --  -69.92  57.00  30.00   90
 17  ω     54.00  95.00   0.50    0.16    --   68.67-125.00-180.00   82
 18  ω     -5.00  79.00   0.50    0.16    --   68.67 -94.00 134.00  168
 19  ω    -72.00  19.00   0.50    0.05    --   -0.62 -77.00  90.00  182
 20  ω   -126.00 -88.00   0.50    0.16    --  -69.92 -99.00  90.00   76
 21  ω   -129.00-104.00   0.50    0.16    --  -69.92-125.00 120.00   50
 22  ω   -114.00 -85.00   0.50    0.16    --  -69.92 -94.00 134.00   58
 23  ω   -141.00 -80.00   0.50    0.16    --  -69.92-125.00  30.00  122
 24  ω   -139.00 -96.00   0.50    0.16    --  -69.92 -99.00-180.00   86
 25  ω   -123.00 -92.00   0.50    0.16    --  -69.92 -99.00-120.00   62
 26  ω    -21.00   4.00   0.50    0.05    --   -0.62 -94.00 134.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0096062000
_diffrn_orient_matrix_UB_12      0.0175430000
_diffrn_orient_matrix_UB_13      0.0657466000
_diffrn_orient_matrix_UB_21      -0.1011603000
_diffrn_orient_matrix_UB_22      -0.0122210000
_diffrn_orient_matrix_UB_23      0.0110288000
_diffrn_orient_matrix_UB_31      0.0329742000
_diffrn_orient_matrix_UB_32      -0.0850091000
_diffrn_orient_matrix_UB_33      0.0265540000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_diffrn_special_details          1
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13191
_reflns_number_total             14788
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.116a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.116a 64-bit (release 22-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.116a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         14788
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+2.4400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          12
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C84(H84), C14(H14), C76(H76), C10(H10), C1(H1), C85(H85), C83(H83),
 C9(H9), C38(H38), C72(H72), C74(H74), C39(H39), C36(H36), C71(H71), C23(H23),
 C7(H7), C75(H75), C2(H2), C40(H40), C21(H21), C33(H33), C15(H15), C68(H68),
 C64(H64), C22(H22), C24(H24), C18(H18), C48(H48), C32(H32), C17(H17), C47(H47),
  C54(H54), C44(H44), C35(H35), C69(H69), C20(H20), C41(H41), C66(H66),
 C42(H42), C50(H50), C62(H62), C65(H65), C70(H70), C26(H26), C60(H60), C57(H57),
  C30(H30), C52(H52), C53(H53), C56(H56), C45(H45), C63(H63), C46(H46),
 C51(H51), C92(H92), C29(H29), C58(H58), C59(H59), C28(H28), C93(H93), C89(H89),
  C90(H90), C27(H27), C91(H91)
2.b Idealised Me refined as rotating group:
 C86(H86a,H86b,H86c), C87(H87a,H87b,H87c), C94(H94a,H94b,H94c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.76560(2) 0.69698(2) 0.59641(2) 0.01677(5) Uani 1 1 d . . . . .
P1 P 0.57075(4) 0.69109(3) 0.60683(3) 0.01615(10) Uani 1 1 d . . . . .
P2 P 0.80684(4) 0.83530(3) 0.59880(3) 0.01578(10) Uani 1 1 d . . . . .
F3 F 1.01966(10) 1.18218(7) 0.66490(7) 0.0287(3) Uani 1 1 d . . . . .
F1 F 0.98207(11) 1.04536(8) 0.69311(8) 0.0373(3) Uani 1 1 d . . . . .
O1 O 0.59538(11) 0.83343(8) 0.67033(7) 0.0177(3) Uani 1 1 d . . . . .
F2 F 0.85038(11) 1.16417(9) 0.66350(8) 0.0388(3) Uani 1 1 d . . . . .
F4 F 0.91851(13) 1.13916(11) 0.76860(8) 0.0503(4) Uani 1 1 d . . . . .
N2 N 0.84636(13) 0.55395(10) 0.63814(9) 0.0179(3) Uani 1 1 d . . . . .
N1 N 0.82643(13) 0.62730(10) 0.49692(9) 0.0177(3) Uani 1 1 d . . . . .
N4 N 0.62636(14) 0.80630(11) 0.12576(9) 0.0226(4) Uani 1 1 d . . . . .
N3 N 0.86563(16) 0.31182(11) 1.03685(9) 0.0256(4) Uani 1 1 d . . . . .
C78 C 0.64232(16) 0.88127(12) 0.70346(10) 0.0164(4) Uani 1 1 d . . . . .
C8 C 0.81045(16) 0.61352(13) 0.37712(10) 0.0194(4) Uani 1 1 d . . . . .
C81 C 0.50409(15) 0.80399(12) 0.70432(10) 0.0152(4) Uani 1 1 d . . . . .
C82 C 0.47871(15) 0.73754(12) 0.67695(10) 0.0165(4) Uani 1 1 d . . . . .
C12 C 0.85353(16) 0.51819(12) 0.70658(11) 0.0189(4) Uani 1 1 d . . . . .
H12 H 0.8440 0.5563 0.7395 0.023 Uiso 1 1 calc R U . . .
C13 C 0.87427(17) 0.39380(12) 0.81314(10) 0.0190(4) Uani 1 1 d . . . . .
C31 C 0.77214(16) 0.66023(13) 0.30764(11) 0.0207(4) Uani 1 1 d . . . . .
C84 C 0.31708(17) 0.74689(13) 0.75868(11) 0.0221(4) Uani 1 1 d . . . . .
H84 H 0.2503 0.7296 0.7760 0.027 Uiso 1 1 calc R U . . .
C77 C 0.59143(16) 0.91695(12) 0.76191(10) 0.0180(4) Uani 1 1 d . . . . .
C6 C 0.85928(16) 0.48367(13) 0.46651(11) 0.0197(4) Uani 1 1 d . . . . .
C14 C 0.93931(16) 0.31810(13) 0.84082(11) 0.0212(4) Uani 1 1 d . . . . .
H14 H 0.9863 0.2851 0.8094 0.025 Uiso 1 1 calc R U . . .
C76 C 0.64747(18) 0.96652(13) 0.78838(11) 0.0232(4) Uani 1 1 d . . . . .
H76 H 0.6154 0.9919 0.8285 0.028 Uiso 1 1 calc R U . . .
C37 C 0.51842(16) 0.79941(12) 0.12423(11) 0.0190(4) Uani 1 1 d . . . . .
C80 C 0.44313(15) 0.83853(12) 0.76115(10) 0.0164(4) Uani 1 1 d . . . . .
C10 C 0.89176(16) 0.37278(13) 0.68503(11) 0.0201(4) Uani 1 1 d . . . . .
H10 H 0.9076 0.3111 0.7010 0.024 Uiso 1 1 calc R U . . .
C1 C 0.88667(18) 0.39043(13) 0.48974(11) 0.0242(4) Uani 1 1 d . . . . .
H1 H 0.8960 0.3535 0.4559 0.029 Uiso 1 1 calc R U . . .
C73 C 0.74573(16) 0.89127(12) 0.67218(10) 0.0174(4) Uani 1 1 d . . . . .
C85 C 0.34735(16) 0.80957(13) 0.78673(10) 0.0201(4) Uani 1 1 d . . . . .
H85 H 0.3019 0.8333 0.8241 0.024 Uiso 1 1 calc R U . . .
C83 C 0.38305(16) 0.70927(13) 0.70576(11) 0.0202(4) Uani 1 1 d . . . . .
H83 H 0.3632 0.6640 0.6889 0.024 Uiso 1 1 calc R U . . .
C49 C 0.50597(17) 0.73914(12) 0.52556(11) 0.0199(4) Uani 1 1 d . . . . .
C9 C 0.80984(16) 0.66203(13) 0.42972(10) 0.0195(4) Uani 1 1 d . . . . .
H9 H 0.7966 0.7240 0.4161 0.023 Uiso 1 1 calc R U . . .
C38 C 0.44304(17) 0.81195(13) 0.18309(11) 0.0226(4) Uani 1 1 d . . . . .
H38 H 0.4630 0.8280 0.2230 0.027 Uiso 1 1 calc R U . . .
C72 C 0.81256(17) 0.89650(13) 0.45173(11) 0.0223(4) Uani 1 1 d . . . . .
H72 H 0.8719 0.8501 0.4484 0.027 Uiso 1 1 calc R U . . .
C74 C 0.79799(17) 0.94192(13) 0.69983(11) 0.0218(4) Uani 1 1 d . . . . .
H74 H 0.8676 0.9507 0.6792 0.026 Uiso 1 1 calc R U . . .
C39 C 0.33962(17) 0.80111(14) 0.18371(12) 0.0259(5) Uani 1 1 d . . . . .
H39 H 0.2888 0.8094 0.2240 0.031 Uiso 1 1 calc R U . . .
C36 C 0.80166(16) 0.73893(13) 0.27167(11) 0.0206(4) Uani 1 1 d . . . . .
H36 H 0.8536 0.7605 0.2891 0.025 Uiso 1 1 calc R U . . .
C55 C 0.56093(16) 0.57570(12) 0.62772(11) 0.0198(4) Uani 1 1 d . . . . .
C61 C 0.94807(16) 0.83251(13) 0.59812(11) 0.0201(4) Uani 1 1 d . . . . .
C79 C 0.47912(16) 0.90454(12) 0.79451(10) 0.0183(4) Uani 1 1 d . . . . .
C71 C 0.77549(18) 0.94944(14) 0.38988(11) 0.0265(5) Uani 1 1 d . . . . .
H71 H 0.8103 0.9401 0.3443 0.032 Uiso 1 1 calc R U . . .
C3 C 0.88622(16) 0.40803(12) 0.61167(11) 0.0189(4) Uani 1 1 d . . . . .
C23 C 0.87460(18) 0.07199(14) 1.08384(12) 0.0269(5) Uani 1 1 d . . . . .
H23 H 0.8568 0.0275 1.0648 0.032 Uiso 1 1 calc R U . . .
C7 C 0.83759(17) 0.52355(13) 0.39610(11) 0.0218(4) Uani 1 1 d . . . . .
H7 H 0.8416 0.4885 0.3615 0.026 Uiso 1 1 calc R U . . .
C75 C 0.74852(18) 0.97971(14) 0.75766(12) 0.0256(5) Uani 1 1 d . . . . .
H75 H 0.7841 1.0148 0.7762 0.031 Uiso 1 1 calc R U . . .
C2 C 0.89931(18) 0.35454(13) 0.55897(11) 0.0235(4) Uani 1 1 d . . . . .
H2 H 0.9172 0.2927 0.5731 0.028 Uiso 1 1 calc R U . . .
C40 C 0.31016(19) 0.77812(15) 0.12533(13) 0.0298(5) Uani 1 1 d . . . . .
H40 H 0.2392 0.7704 0.1256 0.036 Uiso 1 1 calc R U . . .
C21 C 0.94450(17) 0.11530(14) 1.17519(11) 0.0265(5) Uani 1 1 d . . . . .
H21 H 0.9738 0.1009 1.2196 0.032 Uiso 1 1 calc R U . . .
C33 C 0.65014(18) 0.67677(13) 0.22037(11) 0.0235(4) Uani 1 1 d . . . . .
H33 H 0.5989 0.6547 0.2026 0.028 Uiso 1 1 calc R U . . .
C15 C 0.93727(16) 0.28899(13) 0.91469(11) 0.0207(4) Uani 1 1 d . . . . .
H15 H 0.9836 0.2367 0.9333 0.025 Uiso 1 1 calc R U . . .
C11 C 0.87440(16) 0.42711(12) 0.73386(10) 0.0187(4) Uani 1 1 d . . . . .
C68 C 0.67423(16) 0.97825(12) 0.52291(11) 0.0200(4) Uani 1 1 d . . . . .
H68 H 0.6394 0.9884 0.5683 0.024 Uiso 1 1 calc R U . . .
C4 C 0.86150(15) 0.50015(12) 0.59029(10) 0.0169(4) Uani 1 1 d . . . . .
C64 C 1.16349(18) 0.81924(14) 0.60831(13) 0.0298(5) Uani 1 1 d . . . . .
H64 H 1.2367 0.8157 0.6124 0.036 Uiso 1 1 calc R U . . .
C22 C 0.91932(19) 0.04990(15) 1.14801(12) 0.0302(5) Uani 1 1 d . . . . .
H22 H 0.9324 -0.0092 1.1728 0.036 Uiso 1 1 calc R U . . .
C24 C 0.85555(16) 0.15797(14) 1.04717(11) 0.0228(4) Uani 1 1 d . . . . .
H24 H 0.8236 0.1722 1.0038 0.027 Uiso 1 1 calc R U . . .
C16 C 0.86766(17) 0.33613(13) 0.96153(11) 0.0209(4) Uani 1 1 d . . . . .
C5 C 0.84981(16) 0.53853(12) 0.51607(10) 0.0174(4) Uani 1 1 d . . . . .
C18 C 0.80242(18) 0.44071(13) 0.85958(11) 0.0234(4) Uani 1 1 d . . . . .
H18 H 0.7556 0.4925 0.8406 0.028 Uiso 1 1 calc R U . . .
C48 C 0.62724(17) 0.93734(13) 0.03305(11) 0.0210(4) Uani 1 1 d . . . . .
H48 H 0.5550 0.9579 0.0495 0.025 Uiso 1 1 calc R U . . .
C32 C 0.69555(17) 0.62980(13) 0.28104(11) 0.0226(4) Uani 1 1 d . . . . .
H32 H 0.6744 0.5762 0.3050 0.027 Uiso 1 1 calc R U . . .
C67 C 0.76306(16) 0.91106(12) 0.51905(10) 0.0174(4) Uani 1 1 d . . . . .
C86 C 0.47747(18) 0.86925(13) 0.87623(11) 0.0232(4) Uani 1 1 d . . . . .
H86A H 0.4040 0.8662 0.8976 0.035 Uiso 1 1 calc R U . . .
H86B H 0.5057 0.9085 0.8979 0.035 Uiso 1 1 calc R U . . .
H86C H 0.5217 0.8106 0.8850 0.035 Uiso 1 1 calc R U . . .
C17 C 0.79942(18) 0.41191(13) 0.93282(11) 0.0253(5) Uani 1 1 d . . . . .
H17 H 0.7504 0.4440 0.9639 0.030 Uiso 1 1 calc R U . . .
C47 C 0.67877(18) 0.98822(14) -0.02431(11) 0.0250(4) Uani 1 1 d . . . . .
H47 H 0.6415 1.0431 -0.0469 0.030 Uiso 1 1 calc R U . . .
C43 C 0.67983(16) 0.85681(13) 0.06662(10) 0.0198(4) Uani 1 1 d . . . . .
C54 C 0.55977(18) 0.79199(14) 0.47020(11) 0.0248(4) Uani 1 1 d . . . . .
H54 H 0.6290 0.7998 0.4749 0.030 Uiso 1 1 calc R U . . .
C44 C 0.78542(18) 0.82770(15) 0.04119(11) 0.0273(5) Uani 1 1 d . . . . .
H44 H 0.8224 0.7723 0.0631 0.033 Uiso 1 1 calc R U . . .
C25 C 0.86057(18) 0.38110(13) 1.07458(11) 0.0243(5) Uani 1 1 d . . . . .
C35 C 0.75648(16) 0.78639(13) 0.21079(11) 0.0213(4) Uani 1 1 d . . . . .
H35 H 0.7784 0.8396 0.1865 0.026 Uiso 1 1 calc R U . . .
C69 C 0.63678(17) 1.03006(13) 0.46064(12) 0.0237(4) Uani 1 1 d . . . . .
H69 H 0.5760 1.0753 0.4635 0.028 Uiso 1 1 calc R U . . .
C20 C 0.92784(16) 0.20132(14) 1.13889(11) 0.0222(4) Uani 1 1 d . . . . .
H20 H 0.9466 0.2453 1.1581 0.027 Uiso 1 1 calc R U . . .
C41 C 0.38454(19) 0.76647(14) 0.06654(12) 0.0282(5) Uani 1 1 d . . . . .
H41 H 0.3641 0.7510 0.0265 0.034 Uiso 1 1 calc R U . . .
C66 C 0.99936(17) 0.76743(14) 0.64885(11) 0.0252(5) Uani 1 1 d . . . . .
H66 H 0.9608 0.7266 0.6799 0.030 Uiso 1 1 calc R U . . .
C42 C 0.48865(17) 0.77723(13) 0.06549(11) 0.0234(4) Uani 1 1 d . . . . .
H42 H 0.5392 0.7695 0.0249 0.028 Uiso 1 1 calc R U . . .
C50 C 0.40396(17) 0.72932(13) 0.51762(12) 0.0235(4) Uani 1 1 d . . . . .
H50 H 0.3665 0.6932 0.5546 0.028 Uiso 1 1 calc R U . . .
C19 C 0.88336(16) 0.22392(13) 1.07396(11) 0.0206(4) Uani 1 1 d . . . . .
C62 C 1.00649(18) 0.88877(15) 0.55100(15) 0.0351(6) Uani 1 1 d . . . . .
H62 H 0.9729 0.9323 0.5150 0.042 Uiso 1 1 calc R U . . .
C65 C 1.10621(18) 0.76164(15) 0.65462(12) 0.0282(5) Uani 1 1 d . . . . .
H65 H 1.1402 0.7180 0.6904 0.034 Uiso 1 1 calc R U . . .
C70 C 0.68770(18) 1.01601(14) 0.39442(12) 0.0259(5) Uani 1 1 d . . . . .
H70 H 0.6623 1.0522 0.3519 0.031 Uiso 1 1 calc R U . . .
C26 C 0.9486(2) 0.41962(15) 1.06970(12) 0.0315(5) Uani 1 1 d . . . . .
H26 H 1.0125 0.4003 1.0412 0.038 Uiso 1 1 calc R U . . .
C60 C 0.5675(2) 0.53032(15) 0.57327(13) 0.0351(6) Uani 1 1 d . . . . .
H60 H 0.5622 0.5614 0.5254 0.042 Uiso 1 1 calc R U . . .
C57 C 0.58622(19) 0.43784(14) 0.71207(13) 0.0299(5) Uani 1 1 d . . . . .
H57 H 0.5932 0.4064 0.7597 0.036 Uiso 1 1 calc R U . . .
C30 C 0.7667(2) 0.41057(15) 1.11513(12) 0.0296(5) Uani 1 1 d . . . . .
H30 H 0.7056 0.3853 1.1178 0.036 Uiso 1 1 calc R U . . .
C52 C 0.4109(2) 0.82376(15) 0.40159(12) 0.0317(5) Uani 1 1 d . . . . .
H52 H 0.3784 0.8529 0.3596 0.038 Uiso 1 1 calc R U . . .
C53 C 0.5129(2) 0.83315(15) 0.40837(12) 0.0316(5) Uani 1 1 d . . . . .
H53 H 0.5508 0.8679 0.3705 0.038 Uiso 1 1 calc R U . . .
C56 C 0.57176(18) 0.52855(14) 0.69720(12) 0.0260(5) Uani 1 1 d . . . . .
H56 H 0.5692 0.5588 0.7348 0.031 Uiso 1 1 calc R U . . .
C45 C 0.83709(18) 0.87915(17) -0.01598(12) 0.0318(5) Uani 1 1 d . . . . .
H45 H 0.9094 0.8589 -0.0326 0.038 Uiso 1 1 calc R U . . .
C63 C 1.1142(2) 0.88180(16) 0.55619(16) 0.0414(7) Uani 1 1 d . . . . .
H63 H 1.1540 0.9205 0.5235 0.050 Uiso 1 1 calc R U . . .
C87 C 0.40177(18) 0.99316(13) 0.78176(11) 0.0239(4) Uani 1 1 d . . . . .
H87A H 0.4037 1.0170 0.7302 0.036 Uiso 1 1 calc R U . . .
H87B H 0.4232 1.0340 0.8055 0.036 Uiso 1 1 calc R U . . .
H87C H 0.3292 0.9848 0.8015 0.036 Uiso 1 1 calc R U . . .
C34 C 0.67883(16) 0.75640(13) 0.18496(11) 0.0204(4) Uani 1 1 d . . . . .
C46 C 0.78422(18) 0.95951(16) -0.04889(12) 0.0298(5) Uani 1 1 d . . . . .
H46 H 0.8198 0.9946 -0.0879 0.036 Uiso 1 1 calc R U . . .
C51 C 0.35675(19) 0.77181(14) 0.45616(12) 0.0290(5) Uani 1 1 d . . . . .
H51 H 0.2869 0.7652 0.4516 0.035 Uiso 1 1 calc R U . . .
B1 B 0.9424(2) 1.13148(15) 0.69726(14) 0.0248(5) Uani 1 1 d . . . . .
C92 C 0.6522(2) 0.66848(15) 0.83350(14) 0.0351(6) Uani 1 1 d . . . . .
H92 H 0.6642 0.6877 0.7831 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7627(2) 0.47724(16) 1.15181(13) 0.0364(6) Uani 1 1 d . . . . .
H29 H 0.6987 0.4971 1.1800 0.044 Uiso 1 1 calc R U . . .
C58 C 0.5904(2) 0.39338(15) 0.65786(15) 0.0377(6) Uani 1 1 d . . . . .
H58 H 0.5990 0.3314 0.6680 0.045 Uiso 1 1 calc R U . . .
C59 C 0.5819(2) 0.43961(16) 0.58837(15) 0.0447(7) Uani 1 1 d . . . . .
H59 H 0.5860 0.4090 0.5507 0.054 Uiso 1 1 calc R U . . .
C28 C 0.8510(2) 0.51481(16) 1.14761(14) 0.0404(6) Uani 1 1 d . . . . .
H28 H 0.8479 0.5601 1.1730 0.048 Uiso 1 1 calc R U . . .
C88 C 0.7230(2) 0.67697(17) 0.87557(16) 0.0441(7) Uani 1 1 d . . . . .
C93 C 0.7049(3) 0.64615(17) 0.94997(15) 0.0464(7) Uani 1 1 d . . . . .
H93 H 0.7534 0.6514 0.9805 0.056 Uiso 1 1 calc R U . . .
C89 C 0.6184(3) 0.60891(18) 0.97834(16) 0.0482(7) Uani 1 1 d . . . . .
H89 H 0.6084 0.5872 1.0285 0.058 Uiso 1 1 calc R U . . .
C90 C 0.5435(3) 0.60169(17) 0.93567(17) 0.0489(7) Uani 1 1 d . . . . .
H90 H 0.4825 0.5768 0.9564 0.059 Uiso 1 1 calc R U . . .
C27 C 0.9438(2) 0.48626(17) 1.10629(13) 0.0384(6) Uani 1 1 d . . . . .
H27 H 1.0045 0.5123 1.1030 0.046 Uiso 1 1 calc R U . . .
C91 C 0.5607(2) 0.63150(17) 0.86349(16) 0.0455(7) Uani 1 1 d . . . . .
H91 H 0.5112 0.6275 0.8333 0.055 Uiso 1 1 calc R U . . .
C94 C 0.8141(3) 0.7190(2) 0.8439(2) 0.0608(9) Uani 1 1 d . . . . .
H94A H 0.8748 0.6748 0.8305 0.091 Uiso 1 1 calc R U . . .
H94B H 0.8335 0.7476 0.8787 0.091 Uiso 1 1 calc R U . . .
H94C H 0.7952 0.7628 0.8011 0.091 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P1 2.5132(5) . ?
Ag1 P2 2.3889(5) . ?
Ag1 N2 2.3166(15) . ?
Ag1 N1 2.3744(16) . ?
P1 C82 1.833(2) . ?
P1 C49 1.827(2) . ?
P1 C55 1.821(2) . ?
P2 C73 1.826(2) . ?
P2 C61 1.813(2) . ?
P2 C67 1.814(2) . ?
F3 B1 1.401(3) . ?
F1 B1 1.376(3) . ?
O1 C78 1.376(2) . ?
O1 C81 1.378(2) . ?
F2 B1 1.390(3) . ?
F4 B1 1.388(3) . ?
N2 C12 1.324(2) . ?
N2 C4 1.360(2) . ?
N1 C9 1.321(2) . ?
N1 C5 1.361(2) . ?
N4 C37 1.427(3) . ?
N4 C43 1.417(3) . ?
N4 C34 1.414(2) . ?
N3 C16 1.414(3) . ?
N3 C25 1.438(3) . ?
N3 C19 1.413(3) . ?
C78 C77 1.386(3) . ?
C78 C73 1.403(3) . ?
C8 C31 1.482(3) . ?
C8 C9 1.404(3) . ?
C8 C7 1.381(3) . ?
C81 C82 1.400(3) . ?
C81 C80 1.392(3) . ?
C82 C83 1.396(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.413(3) . ?
C13 C14 1.367(3) . ?
C13 C11 1.501(3) . ?
C13 C18 1.402(3) . ?
C31 C36 1.391(3) . ?
C31 C32 1.397(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.385(3) . ?
C84 C83 1.382(3) . ?
C77 C76 1.396(3) . ?
C77 C79 1.523(3) . ?
C6 C1 1.437(3) . ?
C6 C7 1.408(3) . ?
C6 C5 1.409(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C76 H76 0.9500 . ?
C76 C75 1.385(3) . ?
C37 C38 1.396(3) . ?
C37 C42 1.388(3) . ?
C80 C85 1.392(3) . ?
C80 C79 1.530(3) . ?
C10 H10 0.9500 . ?
C10 C3 1.407(3) . ?
C10 C11 1.379(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.349(3) . ?
C73 C74 1.389(3) . ?
C85 H85 0.9500 . ?
C83 H83 0.9500 . ?
C49 C54 1.396(3) . ?
C49 C50 1.395(3) . ?
C9 H9 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.381(3) . ?
C72 H72 0.9500 . ?
C72 C71 1.385(3) . ?
C72 C67 1.399(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.388(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(3) . ?
C55 C60 1.385(3) . ?
C55 C56 1.393(3) . ?
C61 C66 1.388(3) . ?
C61 C62 1.382(3) . ?
C79 C86 1.548(3) . ?
C79 C87 1.541(3) . ?
C71 H71 0.9500 . ?
C71 C70 1.385(3) . ?
C3 C2 1.435(3) . ?
C3 C4 1.415(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.388(3) . ?
C23 C24 1.385(3) . ?
C7 H7 0.9500 . ?
C75 H75 0.9500 . ?
C2 H2 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C21 C20 1.382(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.381(3) . ?
C33 C34 1.397(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(3) . ?
C68 H68 0.9500 . ?
C68 C67 1.398(3) . ?
C68 C69 1.387(3) . ?
C4 C5 1.442(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.380(3) . ?
C64 C63 1.375(3) . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C24 C19 1.401(3) . ?
C16 C17 1.394(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.381(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.387(3) . ?
C48 C43 1.387(3) . ?
C32 H32 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C17 H17 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.385(3) . ?
C43 C44 1.392(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.387(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(3) . ?
C25 C26 1.385(3) . ?
C25 C30 1.388(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.396(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.383(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.400(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(3) . ?
C66 H66 0.9500 . ?
C66 C65 1.383(3) . ?
C42 H42 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.387(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.389(3) . ?
C65 H65 0.9500 . ?
C70 H70 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C60 H60 0.9500 . ?
C60 C59 1.388(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.388(3) . ?
C57 C58 1.376(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.390(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(4) . ?
C52 C51 1.382(3) . ?
C53 H53 0.9500 . ?
C56 H56 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.382(3) . ?
C63 H63 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C46 H46 0.9500 . ?
C51 H51 0.9500 . ?
C92 H92 0.9500 . ?
C92 C88 1.358(4) . ?
C92 C91 1.418(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.381(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(4) . ?
C59 H59 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.383(4) . ?
C88 C93 1.408(4) . ?
C88 C94 1.461(4) . ?
C93 H93 0.9500 . ?
C93 C89 1.360(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.401(4) . ?
C90 H90 0.9500 . ?
C90 C91 1.365(4) . ?
C27 H27 0.9500 . ?
C91 H91 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ag1 P1 116.048(17) . . ?
N2 Ag1 P1 104.39(4) . . ?
N2 Ag1 P2 132.82(4) . . ?
N2 Ag1 N1 71.48(6) . . ?
N1 Ag1 P1 98.77(4) . . ?
N1 Ag1 P2 121.79(4) . . ?
C82 P1 Ag1 119.34(7) . . ?
C49 P1 Ag1 115.54(7) . . ?
C49 P1 C82 103.72(9) . . ?
C55 P1 Ag1 106.63(7) . . ?
C55 P1 C82 104.08(9) . . ?
C55 P1 C49 106.34(9) . . ?
C73 P2 Ag1 119.71(6) . . ?
C61 P2 Ag1 113.55(6) . . ?
C61 P2 C73 103.20(9) . . ?
C61 P2 C67 107.95(9) . . ?
C67 P2 Ag1 107.29(6) . . ?
C67 P2 C73 104.32(9) . . ?
C78 O1 C81 118.97(15) . . ?
C12 N2 Ag1 124.52(13) . . ?
C12 N2 C4 118.44(16) . . ?
C4 N2 Ag1 114.85(12) . . ?
C9 N1 Ag1 125.74(13) . . ?
C9 N1 C5 118.03(17) . . ?
C5 N1 Ag1 113.03(12) . . ?
C43 N4 C37 119.85(16) . . ?
C34 N4 C37 117.89(16) . . ?
C34 N4 C43 122.09(17) . . ?
C16 N3 C25 116.44(16) . . ?
C19 N3 C16 123.32(17) . . ?
C19 N3 C25 119.59(17) . . ?
O1 C78 C77 122.90(18) . . ?
O1 C78 C73 113.83(16) . . ?
C77 C78 C73 123.26(18) . . ?
C9 C8 C31 118.69(17) . . ?
C7 C8 C31 123.74(18) . . ?
C7 C8 C9 117.28(18) . . ?
O1 C81 C82 114.56(16) . . ?
O1 C81 C80 121.82(17) . . ?
C80 C81 C82 123.62(17) . . ?
C81 C82 P1 119.66(14) . . ?
C83 C82 P1 123.07(15) . . ?
C83 C82 C81 117.27(17) . . ?
N2 C12 H12 117.9 . . ?
N2 C12 C11 124.29(18) . . ?
C11 C12 H12 117.9 . . ?
C14 C13 C11 121.93(18) . . ?
C14 C13 C18 119.54(18) . . ?
C18 C13 C11 118.49(18) . . ?
C36 C31 C8 121.80(19) . . ?
C36 C31 C32 118.52(18) . . ?
C32 C31 C8 119.33(18) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C83 C84 C85 120.69(19) . . ?
C78 C77 C76 116.54(19) . . ?
C78 C77 C79 121.75(18) . . ?
C76 C77 C79 121.70(18) . . ?
C7 C6 C1 122.81(19) . . ?
C7 C6 C5 117.62(17) . . ?
C5 C6 C1 119.53(18) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.51(19) . . ?
C15 C14 H14 119.7 . . ?
C77 C76 H76 119.1 . . ?
C75 C76 C77 121.77(19) . . ?
C75 C76 H76 119.1 . . ?
C38 C37 N4 119.95(18) . . ?
C42 C37 N4 120.33(19) . . ?
C42 C37 C38 119.69(19) . . ?
C81 C80 C79 122.12(17) . . ?
C85 C80 C81 116.58(18) . . ?
C85 C80 C79 121.29(17) . . ?
C3 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C3 120.46(18) . . ?
C6 C1 H1 119.5 . . ?
C2 C1 C6 120.91(19) . . ?
C2 C1 H1 119.5 . . ?
C78 C73 P2 118.89(14) . . ?
C74 C73 P2 122.94(16) . . ?
C74 C73 C78 118.15(18) . . ?
C84 C85 C80 121.27(18) . . ?
C84 C85 H85 119.4 . . ?
C80 C85 H85 119.4 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.29(19) . . ?
C84 C83 H83 119.9 . . ?
C54 C49 P1 117.83(16) . . ?
C50 C49 P1 123.45(16) . . ?
C50 C49 C54 118.64(19) . . ?
N1 C9 C8 124.45(18) . . ?
N1 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.8 . . ?
C71 C72 H72 119.8 . . ?
C71 C72 C67 120.31(19) . . ?
C67 C72 H72 119.8 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0(2) . . ?
C75 C74 H74 120.0 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(2) . . ?
C40 C39 H39 120.1 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.05(19) . . ?
C35 C36 H36 119.5 . . ?
C60 C55 P1 120.43(17) . . ?
C60 C55 C56 118.79(19) . . ?
C56 C55 P1 119.12(16) . . ?
C66 C61 P2 115.95(16) . . ?
C62 C61 P2 124.99(16) . . ?
C62 C61 C66 119.1(2) . . ?
C77 C79 C80 110.19(15) . . ?
C77 C79 C86 109.82(17) . . ?
C77 C79 C87 109.57(16) . . ?
C80 C79 C86 108.47(16) . . ?
C80 C79 C87 110.06(17) . . ?
C87 C79 C86 108.69(16) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 C72 120.0(2) . . ?
C70 C71 H71 120.0 . . ?
C10 C3 C2 122.78(18) . . ?
C10 C3 C4 117.86(18) . . ?
C4 C3 C2 119.29(18) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C24 C23 C22 120.9(2) . . ?
C8 C7 C6 120.19(19) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C76 C75 C74 120.28(19) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C1 C2 C3 121.23(18) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(2) . . ?
C41 C40 H40 120.1 . . ?
C22 C21 H21 119.4 . . ?
C22 C21 C20 121.1(2) . . ?
C20 C21 H21 119.4 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.47(18) . . ?
C16 C15 H15 119.8 . . ?
C12 C11 C13 119.70(17) . . ?
C10 C11 C12 117.11(18) . . ?
C10 C11 C13 123.18(17) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C69 C68 C67 120.14(19) . . ?
N2 C4 C3 121.80(17) . . ?
N2 C4 C5 118.74(16) . . ?
C3 C4 C5 119.45(17) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.8(2) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 C23 118.9(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C19 120.05(19) . . ?
C19 C24 H24 120.0 . . ?
C15 C16 N3 122.84(18) . . ?
C17 C16 N3 118.49(19) . . ?
C17 C16 C15 118.64(18) . . ?
N1 C5 C6 122.23(17) . . ?
N1 C5 C4 118.24(17) . . ?
C6 C5 C4 119.50(17) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.23(19) . . ?
C17 C18 H18 119.9 . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C43 C48 C47 120.83(19) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.75(19) . . ?
C33 C32 H32 119.6 . . ?
C72 C67 P2 119.12(15) . . ?
C68 C67 P2 121.49(15) . . ?
C68 C67 C72 119.07(18) . . ?
C79 C86 H86A 109.5 . . ?
C79 C86 H86B 109.5 . . ?
C79 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C48 C47 H47 119.8 . . ?
C46 C47 C48 120.4(2) . . ?
C46 C47 H47 119.8 . . ?
C48 C43 N4 120.03(18) . . ?
C48 C43 C44 118.59(19) . . ?
C44 C43 N4 121.37(18) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 C49 120.5(2) . . ?
C53 C54 H54 119.7 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 H44 119.8 . . ?
C26 C25 N3 120.2(2) . . ?
C26 C25 C30 119.8(2) . . ?
C30 C25 N3 120.0(2) . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.27(19) . . ?
C34 C35 H35 119.9 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.18(19) . . ?
C70 C69 H69 119.9 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.7(2) . . ?
C42 C41 H41 119.7 . . ?
C61 C66 H66 119.7 . . ?
C65 C66 C61 120.5(2) . . ?
C65 C66 H66 119.7 . . ?
C37 C42 H42 120.3 . . ?
C41 C42 C37 119.5(2) . . ?
C41 C42 H42 120.3 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.6(2) . . ?
C51 C50 H50 119.7 . . ?
C24 C19 N3 120.83(18) . . ?
C20 C19 N3 120.44(19) . . ?
C20 C19 C24 118.73(18) . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.2(2) . . ?
C63 C62 H62 119.9 . . ?
C64 C65 C66 120.0(2) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C71 C70 H70 119.9 . . ?
C69 C70 C71 120.2(2) . . ?
C69 C70 H70 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C55 C60 H60 119.9 . . ?
C55 C60 C59 120.3(2) . . ?
C59 C60 H60 119.9 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.0(2) . . ?
C25 C30 H30 120.2 . . ?
C25 C30 C29 119.7(2) . . ?
C29 C30 H30 120.2 . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.8(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 C54 120.2(2) . . ?
C52 C53 H53 119.9 . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.8(2) . . ?
C57 C56 H56 119.6 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(2) . . ?
C46 C45 H45 119.7 . . ?
C64 C63 C62 120.4(2) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C79 C87 H87A 109.5 . . ?
C79 C87 H87B 109.5 . . ?
C79 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C33 C34 N4 119.71(19) . . ?
C35 C34 N4 121.45(18) . . ?
C35 C34 C33 118.80(18) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 C47 119.1(2) . . ?
C45 C46 H46 120.4 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(2) . . ?
C52 C51 H51 119.9 . . ?
F1 B1 F3 109.36(18) . . ?
F1 B1 F2 112.0(2) . . ?
F1 B1 F4 109.67(19) . . ?
F2 B1 F3 108.81(18) . . ?
F4 B1 F3 108.5(2) . . ?
F4 B1 F2 108.44(19) . . ?
C88 C92 H92 119.4 . . ?
C88 C92 C91 121.2(3) . . ?
C91 C92 H92 119.4 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.5(2) . . ?
C28 C29 H29 119.8 . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.6(2) . . ?
C59 C58 H58 120.2 . . ?
C60 C59 H59 119.7 . . ?
C58 C59 C60 120.5(2) . . ?
C58 C59 H59 119.7 . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C27 119.7(2) . . ?
C27 C28 H28 120.1 . . ?
C92 C88 C93 118.4(3) . . ?
C92 C88 C94 120.3(3) . . ?
C93 C88 C94 121.4(3) . . ?
C88 C93 H93 119.9 . . ?
C89 C93 C88 120.2(3) . . ?
C89 C93 H93 119.9 . . ?
C93 C89 H89 119.1 . . ?
C93 C89 C90 121.9(3) . . ?
C90 C89 H89 119.1 . . ?
C89 C90 H90 121.0 . . ?
C91 C90 C89 118.1(3) . . ?
C91 C90 H90 121.0 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C92 C91 H91 119.9 . . ?
C90 C91 C92 120.2(3) . . ?
C90 C91 H91 119.9 . . ?
C88 C94 H94A 109.5 . . ?
C88 C94 H94B 109.5 . . ?
C88 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 P1 C82 C81 25.44(17) . . . . ?
Ag1 P1 C82 C83 -153.93(14) . . . . ?
Ag1 P1 C49 C54 -14.21(18) . . . . ?
Ag1 P1 C49 C50 169.15(14) . . . . ?
Ag1 P1 C55 C60 -88.59(19) . . . . ?
Ag1 P1 C55 C56 76.54(18) . . . . ?
Ag1 P2 C73 C78 -32.56(17) . . . . ?
Ag1 P2 C73 C74 145.84(14) . . . . ?
Ag1 P2 C61 C66 -50.98(18) . . . . ?
Ag1 P2 C61 C62 128.15(19) . . . . ?
Ag1 P2 C67 C72 -64.85(17) . . . . ?
Ag1 P2 C67 C68 108.56(16) . . . . ?
Ag1 N2 C12 C11 161.27(15) . . . . ?
Ag1 N2 C4 C3 -165.05(15) . . . . ?
Ag1 N2 C4 C5 13.7(2) . . . . ?
Ag1 N1 C9 C8 -155.64(16) . . . . ?
Ag1 N1 C5 C6 162.60(16) . . . . ?
Ag1 N1 C5 C4 -15.3(2) . . . . ?
P1 C82 C83 C84 179.90(15) . . . . ?
P1 C49 C54 C53 -177.40(17) . . . . ?
P1 C49 C50 C51 176.12(16) . . . . ?
P1 C55 C60 C59 166.8(2) . . . . ?
P1 C55 C56 C57 -166.98(18) . . . . ?
P2 C73 C74 C75 -177.30(16) . . . . ?
P2 C61 C66 C65 -177.58(17) . . . . ?
P2 C61 C62 C63 178.7(2) . . . . ?
O1 C78 C77 C76 -177.81(17) . . . . ?
O1 C78 C77 C79 0.8(3) . . . . ?
O1 C78 C73 P2 -4.4(2) . . . . ?
O1 C78 C73 C74 177.16(16) . . . . ?
O1 C81 C82 P1 5.0(2) . . . . ?
O1 C81 C82 C83 -175.56(16) . . . . ?
O1 C81 C80 C85 174.06(16) . . . . ?
O1 C81 C80 C79 -6.3(3) . . . . ?
N2 C12 C11 C13 -176.33(19) . . . . ?
N2 C12 C11 C10 2.2(3) . . . . ?
N2 C4 C5 N1 1.5(3) . . . . ?
N2 C4 C5 C6 -176.46(18) . . . . ?
N4 C37 C38 C39 -176.72(18) . . . . ?
N4 C37 C42 C41 176.73(18) . . . . ?
N4 C43 C44 C45 -178.7(2) . . . . ?
N3 C16 C17 C18 176.7(2) . . . . ?
N3 C25 C26 C27 -179.8(2) . . . . ?
N3 C25 C30 C29 179.6(2) . . . . ?
C78 O1 C81 C82 -163.54(16) . . . . ?
C78 O1 C81 C80 16.5(2) . . . . ?
C78 C77 C76 C75 0.3(3) . . . . ?
C78 C77 C79 C80 8.5(2) . . . . ?
C78 C77 C79 C86 127.91(19) . . . . ?
C78 C77 C79 C87 -112.8(2) . . . . ?
C78 C73 C74 C75 1.1(3) . . . . ?
C8 C31 C36 C35 -173.11(19) . . . . ?
C8 C31 C32 C33 173.28(19) . . . . ?
C81 O1 C78 C77 -13.8(3) . . . . ?
C81 O1 C78 C73 166.80(16) . . . . ?
C81 C82 C83 C84 0.5(3) . . . . ?
C81 C80 C85 C84 2.6(3) . . . . ?
C81 C80 C79 C77 -5.8(2) . . . . ?
C81 C80 C79 C86 -126.08(19) . . . . ?
C81 C80 C79 C87 115.1(2) . . . . ?
C82 P1 C49 C54 118.29(16) . . . . ?
C82 P1 C49 C50 -58.36(18) . . . . ?
C82 P1 C55 C60 144.39(19) . . . . ?
C82 P1 C55 C56 -50.48(19) . . . . ?
C82 C81 C80 C85 -5.9(3) . . . . ?
C82 C81 C80 C79 173.76(17) . . . . ?
C12 N2 C4 C3 -1.1(3) . . . . ?
C12 N2 C4 C5 177.67(18) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C13 C18 C17 C16 0.1(3) . . . . ?
C31 C8 C9 N1 169.36(19) . . . . ?
C31 C8 C7 C6 -171.3(2) . . . . ?
C31 C36 C35 C34 0.9(3) . . . . ?
C77 C78 C73 P2 176.27(15) . . . . ?
C77 C78 C73 C74 -2.2(3) . . . . ?
C77 C76 C75 C74 -1.3(3) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
C14 C13 C11 C12 -147.6(2) . . . . ?
C14 C13 C11 C10 33.9(3) . . . . ?
C14 C13 C18 C17 1.8(3) . . . . ?
C14 C15 C16 N3 -177.05(19) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C76 C77 C79 C80 -172.99(17) . . . . ?
C76 C77 C79 C86 -53.6(2) . . . . ?
C76 C77 C79 C87 65.8(2) . . . . ?
C37 N4 C43 C48 42.1(3) . . . . ?
C37 N4 C43 C44 -138.4(2) . . . . ?
C37 N4 C34 C33 29.7(3) . . . . ?
C37 N4 C34 C35 -147.9(2) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C80 C81 C82 P1 -175.03(14) . . . . ?
C80 C81 C82 C83 4.4(3) . . . . ?
C10 C3 C2 C1 175.6(2) . . . . ?
C10 C3 C4 N2 1.9(3) . . . . ?
C10 C3 C4 C5 -176.89(19) . . . . ?
C1 C6 C7 C8 179.2(2) . . . . ?
C1 C6 C5 N1 178.51(19) . . . . ?
C1 C6 C5 C4 -3.7(3) . . . . ?
C73 P2 C61 C66 80.14(17) . . . . ?
C73 P2 C61 C62 -100.7(2) . . . . ?
C73 P2 C67 C72 167.19(16) . . . . ?
C73 P2 C67 C68 -19.41(19) . . . . ?
C73 C78 C77 C76 1.5(3) . . . . ?
C73 C78 C77 C79 -179.89(17) . . . . ?
C73 C74 C75 C76 0.6(3) . . . . ?
C85 C84 C83 C82 -3.6(3) . . . . ?
C85 C80 C79 C77 173.79(17) . . . . ?
C85 C80 C79 C86 53.5(2) . . . . ?
C85 C80 C79 C87 -65.3(2) . . . . ?
C83 C84 C85 C80 2.0(3) . . . . ?
C49 P1 C82 C81 -104.82(16) . . . . ?
C49 P1 C82 C83 75.82(18) . . . . ?
C49 P1 C55 C60 35.2(2) . . . . ?
C49 P1 C55 C56 -159.65(17) . . . . ?
C49 C54 C53 C52 1.5(3) . . . . ?
C49 C50 C51 C52 0.7(3) . . . . ?
C9 N1 C5 C6 1.6(3) . . . . ?
C9 N1 C5 C4 -176.24(18) . . . . ?
C9 C8 C31 C36 44.1(3) . . . . ?
C9 C8 C31 C32 -128.9(2) . . . . ?
C9 C8 C7 C6 2.4(3) . . . . ?
C38 C37 C42 C41 -1.0(3) . . . . ?
C38 C39 C40 C41 -0.3(3) . . . . ?
C72 C71 C70 C69 0.1(3) . . . . ?
C39 C40 C41 C42 0.3(3) . . . . ?
C36 C31 C32 C33 0.0(3) . . . . ?
C36 C35 C34 N4 175.80(18) . . . . ?
C36 C35 C34 C33 -1.8(3) . . . . ?
C55 P1 C82 C81 144.09(15) . . . . ?
C55 P1 C82 C83 -35.27(18) . . . . ?
C55 P1 C49 C54 -132.28(16) . . . . ?
C55 P1 C49 C50 51.07(19) . . . . ?
C55 C60 C59 C58 -0.3(4) . . . . ?
C61 P2 C73 C78 -159.90(15) . . . . ?
C61 P2 C73 C74 18.50(18) . . . . ?
C61 P2 C67 C72 57.89(18) . . . . ?
C61 P2 C67 C68 -128.70(17) . . . . ?
C61 C66 C65 C64 -1.9(3) . . . . ?
C61 C62 C63 C64 -0.2(4) . . . . ?
C79 C77 C76 C75 -178.33(19) . . . . ?
C79 C80 C85 C84 -177.06(18) . . . . ?
C71 C72 C67 P2 175.16(16) . . . . ?
C71 C72 C67 C68 1.6(3) . . . . ?
C3 C10 C11 C12 -1.3(3) . . . . ?
C3 C10 C11 C13 177.18(19) . . . . ?
C3 C4 C5 N1 -179.75(18) . . . . ?
C3 C4 C5 C6 2.3(3) . . . . ?
C23 C24 C19 N3 179.28(19) . . . . ?
C23 C24 C19 C20 -1.6(3) . . . . ?
C7 C8 C31 C36 -142.3(2) . . . . ?
C7 C8 C31 C32 44.7(3) . . . . ?
C7 C8 C9 N1 -4.7(3) . . . . ?
C7 C6 C1 C2 -175.2(2) . . . . ?
C7 C6 C5 N1 -3.6(3) . . . . ?
C7 C6 C5 C4 174.24(19) . . . . ?
C2 C3 C4 N2 178.82(19) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C40 C41 C42 C37 0.4(3) . . . . ?
C21 C20 C19 N3 179.65(19) . . . . ?
C21 C20 C19 C24 0.5(3) . . . . ?
C15 C16 C17 C18 -1.4(3) . . . . ?
C11 C13 C14 C15 179.98(19) . . . . ?
C11 C13 C18 C17 179.61(19) . . . . ?
C11 C10 C3 C2 -177.4(2) . . . . ?
C11 C10 C3 C4 -0.6(3) . . . . ?
C68 C69 C70 C71 0.8(3) . . . . ?
C4 N2 C12 C11 -1.0(3) . . . . ?
C4 C3 C2 C1 -1.2(3) . . . . ?
C22 C23 C24 C19 1.2(3) . . . . ?
C22 C21 C20 C19 0.9(3) . . . . ?
C24 C23 C22 C21 0.2(3) . . . . ?
C16 N3 C25 C26 -71.7(3) . . . . ?
C16 N3 C25 C30 107.3(2) . . . . ?
C16 N3 C19 C24 -30.1(3) . . . . ?
C16 N3 C19 C20 150.8(2) . . . . ?
C5 N1 C9 C8 2.7(3) . . . . ?
C5 C6 C1 C2 2.6(3) . . . . ?
C5 C6 C7 C8 1.4(3) . . . . ?
C18 C13 C14 C15 -2.2(3) . . . . ?
C18 C13 C11 C12 34.6(3) . . . . ?
C18 C13 C11 C10 -143.9(2) . . . . ?
C48 C47 C46 C45 0.6(3) . . . . ?
C48 C43 C44 C45 0.9(3) . . . . ?
C32 C31 C36 C35 0.0(3) . . . . ?
C32 C33 C34 N4 -175.83(19) . . . . ?
C32 C33 C34 C35 1.8(3) . . . . ?
C67 P2 C73 C78 87.36(16) . . . . ?
C67 P2 C73 C74 -94.24(17) . . . . ?
C67 P2 C61 C66 -169.80(16) . . . . ?
C67 P2 C61 C62 9.3(2) . . . . ?
C67 C72 C71 C70 -1.3(3) . . . . ?
C67 C68 C69 C70 -0.6(3) . . . . ?
C47 C48 C43 N4 179.12(19) . . . . ?
C47 C48 C43 C44 -0.5(3) . . . . ?
C43 N4 C37 C38 -132.4(2) . . . . ?
C43 N4 C37 C42 49.9(3) . . . . ?
C43 N4 C34 C33 -145.6(2) . . . . ?
C43 N4 C34 C35 36.8(3) . . . . ?
C43 C48 C47 C46 -0.3(3) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C54 C49 C50 C51 -0.5(3) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
C25 N3 C16 C15 135.2(2) . . . . ?
C25 N3 C16 C17 -42.8(3) . . . . ?
C25 N3 C19 C24 159.4(2) . . . . ?
C25 N3 C19 C20 -19.7(3) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C25 C30 C29 C28 0.6(4) . . . . ?
C69 C68 C67 P2 -174.05(15) . . . . ?
C69 C68 C67 C72 -0.6(3) . . . . ?
C20 C21 C22 C23 -1.3(3) . . . . ?
C66 C61 C62 C63 -2.1(4) . . . . ?
C42 C37 C38 C39 1.0(3) . . . . ?
C50 C49 C54 C53 -0.6(3) . . . . ?
C19 N3 C16 C15 -35.5(3) . . . . ?
C19 N3 C16 C17 146.5(2) . . . . ?
C19 N3 C25 C26 99.4(2) . . . . ?
C19 N3 C25 C30 -81.6(3) . . . . ?
C62 C61 C66 C65 3.2(3) . . . . ?
C65 C64 C63 C62 1.6(4) . . . . ?
C26 C25 C30 C29 -1.4(3) . . . . ?
C60 C55 C56 C57 -1.6(3) . . . . ?
C57 C58 C59 C60 -1.1(4) . . . . ?
C30 C25 C26 C27 1.3(3) . . . . ?
C30 C29 C28 C27 0.4(4) . . . . ?
C53 C52 C51 C50 0.2(3) . . . . ?
C56 C55 C60 C59 1.6(4) . . . . ?
C56 C57 C58 C59 1.1(4) . . . . ?
C63 C64 C65 C66 -0.5(4) . . . . ?
C34 N4 C37 C38 52.2(3) . . . . ?
C34 N4 C37 C42 -125.5(2) . . . . ?
C34 N4 C43 C48 -142.8(2) . . . . ?
C34 N4 C43 C44 36.8(3) . . . . ?
C34 C33 C32 C31 -0.9(3) . . . . ?
C51 C52 C53 C54 -1.2(3) . . . . ?
C92 C88 C93 C89 0.0(4) . . . . ?
C29 C28 C27 C26 -0.6(4) . . . . ?
C58 C57 C56 C55 0.2(4) . . . . ?
C88 C92 C91 C90 -1.6(4) . . . . ?
C88 C93 C89 C90 -1.5(4) . . . . ?
C93 C89 C90 C91 1.5(4) . . . . ?
C89 C90 C91 C92 0.0(4) . . . . ?
C91 C92 C88 C93 1.5(4) . . . . ?
C91 C92 C88 C94 -177.1(2) . . . . ?
C94 C88 C93 C89 178.6(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.049 0.094 0.917 10.0 0.0 ?
2 -0.042 0.413 0.271 7.2 0.3 ?
3 0.042 0.588 0.729 7.2 0.3 ?
4 0.049 0.906 0.083 10.0 0.0 ?
5 0.333 0.563 0.625 7.2 0.7 ?
6 0.477 0.556 0.125 18.3 0.2 ?
7 0.523 0.444 0.875 18.3 0.2 ?
8 0.667 0.438 0.375 7.2 0.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_original_sample_id Ag-DTPA
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.746
_oxdiff_exptl_absorpt_empirical_full_min 0.569
