# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_hubu-xhb-lml-madapeiti
_audit_block_doi                 10.5517/ccdc.csd.cc25nkw9
_database_code_depnum_ccdc_archive 'CCDC 2015771'
loop_
_audit_author_name
_audit_author_address
'Menglian Li'
;Hubei University
China
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_audit_creation_date             2020-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H22 N2 O2)'
_chemical_formula_sum            'C54 H44 N4 O4'
_chemical_formula_weight         812.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C110 H92 N8 O6 '
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'
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'

_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                   10.8590(2)
_cell_length_b                   11.9981(2)
_cell_length_c                   16.6267(2)
_cell_angle_alpha                76.3770(10)
_cell_angle_beta                 89.7630(10)
_cell_angle_gamma                76.2500(10)
_cell_volume                     2041.89(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11078
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.9510
_cell_measurement_theta_min      2.7410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
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    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18429
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.739
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  35.00   0.50    2.69    --  -37.97  57.00 -60.00   60
  2  ω    -39.00 123.00   0.50    2.69    --   37.97  19.00   0.00  324
  3  ω    109.00 160.00   0.50    2.69    --  112.45 107.00 123.00  102
  4  ω    123.00 148.00   0.50    2.69    --  112.45 178.00   0.00   50
  5  ω    107.00 136.00   0.50    2.69    --  112.45 111.00 -90.00   58
  6  ω     62.00 119.00   0.50    2.69    --   37.97 178.00-120.00  114
  7  ω     65.00 146.00   0.50    2.69    --  112.45 178.00-120.00  162
  8  ω     62.00 138.00   0.50    2.69    --  112.45 178.00 -60.00  152
  9  ω     61.00 104.00   0.50    2.69    --  112.45 178.00   0.00   86
 10  ω     60.00 178.00   0.50    2.69    --  112.45  30.00 -30.00  236
 11  ω     82.00 112.00   0.50    2.69    --  112.45-107.00  25.00   60
 12  ω     79.00 108.00   0.50    2.69    --  112.45 -94.00 -30.00   58
 13  ω     43.00 102.00   0.50    2.69    --  112.45 -94.00 -60.00  118
 14  ω     34.00 151.00   0.50    2.69    --  112.45 -77.00 -30.00  234
 15  ω     50.00 107.00   0.50    2.69    --  112.45 -94.00-180.00  114
 16  ω     34.00 106.00   0.50    2.69    --  112.45 -94.00-120.00  144
 17  ω     28.00 141.00   0.50    2.69    --  112.45 -30.00 -30.00  226
 18  ω     20.00  84.00   0.50    2.69    --   37.97-107.00  25.00  128
 19  ω    -49.00 -24.00   0.50    0.67    --    0.00 107.00 123.00   50
 20  ω    -44.00 -14.00   0.50    2.69    --  -37.97 107.00 123.00   60
 21  ω    -83.00 -36.00   0.50    2.69    --  -98.50 107.00 123.00   94
 22  ω    -65.00 -27.00   0.50    2.69    --  -37.97  57.00 -60.00   76
 23  ω    -62.00 -21.00   0.50    2.69    --  -98.50 111.00-120.00   82
 24  ω    -93.00 -37.00   0.50    2.69    --  -98.50 178.00 -60.00  112
 25  ω   -102.00 -37.00   0.50    2.69    --  -98.50 178.00-150.00  130
 26  ω   -126.00-100.00   0.50    2.69    --  -98.50 178.00 -60.00   52
 27  ω   -110.00 -45.00   0.50    2.69    --  -98.50  45.00-180.00  130
 28  ω   -117.00 -11.00   0.50    2.69    --  -37.97 -77.00  30.00  212
 29  ω    -77.00 -52.00   0.50    0.67    --    0.00-178.00-150.00   50
 30  ω   -129.00 -84.00   0.50    2.69    --  -98.50-107.00  25.00   90
 31  ω   -164.00-102.00   0.50    2.69    --  -98.50 -61.00  90.00  124
 32  ω   -161.00 -78.00   0.50    2.69    --  -98.50-111.00  90.00  166
 33  ω   -170.00-128.00   0.50    2.69    --  -98.50 -61.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0370103000
_diffrn_orient_matrix_UB_12      -0.1362047000
_diffrn_orient_matrix_UB_13      0.0240508000
_diffrn_orient_matrix_UB_21      -0.0360544000
_diffrn_orient_matrix_UB_22      0.0010880000
_diffrn_orient_matrix_UB_23      0.0895720000
_diffrn_orient_matrix_UB_31      -0.1368467000
_diffrn_orient_matrix_UB_32      -0.0016595000
_diffrn_orient_matrix_UB_33      -0.0227000000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6409
_reflns_number_total             7281
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.065
_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)+(0.0683P)²+0.2497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1164
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C33(H33), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C11(H11), C5(H5), C41(H41), C40(H40), C10(H10), C36(H36), C50(H50),
 C9(H9), C16(H16), C54(H54), C23(H23), C55(H55), C51(H51), C24(H24), C52(H52),
 C15(H15), C56(H56), C25(H25), C14(H14)
2.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C31(H31A,H31B,H31C), C28(H28A,H28B,H28C), C61(H61A,H61B,
 H61C), C30(H30A,H30B,H30C), C59(H59A,H59B,H59C)
;
_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
O27 O 0.56447(9) 0.21636(8) 0.37475(6) 0.0500(2) Uani 1 1 d . . . . .
O58 O -0.05935(9) 0.78694(9) 0.76738(7) 0.0571(3) Uani 1 1 d . . . . .
O60 O 0.02875(10) 0.82387(10) 0.89597(7) 0.0585(3) Uani 1 1 d . . . . .
O29 O 0.46309(10) 0.15798(9) 0.50981(6) 0.0589(3) Uani 1 1 d . . . . .
N53 N 0.52916(12) 0.12161(11) 1.03655(7) 0.0516(3) Uani 1 1 d . . . . .
C12 C 0.25373(11) 0.42199(10) 0.37474(7) 0.0321(2) Uani 1 1 d . . . . .
C43 C 0.24666(11) 0.57373(10) 0.83900(7) 0.0313(2) Uani 1 1 d . . . . .
N57 N 0.69953(12) 0.06091(11) 0.89885(9) 0.0572(3) Uani 1 1 d . . . . .
C44 C 0.25044(11) 0.50019(10) 0.78209(7) 0.0324(3) Uani 1 1 d . . . . .
C42 C 0.35206(11) 0.55897(10) 0.89356(7) 0.0330(3) Uani 1 1 d . . . . .
H42 H 0.422512 0.496210 0.896245 0.040 Uiso 1 1 calc R . . . .
C38 C 0.13872(11) 0.67082(10) 0.83482(7) 0.0329(3) Uani 1 1 d . . . . .
C11 C 0.14670(12) 0.43395(11) 0.42347(7) 0.0356(3) Uani 1 1 d . . . . .
H11 H 0.078250 0.499235 0.407000 0.043 Uiso 1 1 calc R . . . .
N26 N -0.17814(13) 0.95406(12) 0.26398(8) 0.0622(4) Uani 1 1 d . . . . .
C1 C 0.15388(11) 0.60182(10) 0.24994(7) 0.0343(3) Uani 1 1 d . . . . .
C32 C 0.34589(11) 0.39562(10) 0.77185(7) 0.0335(3) Uani 1 1 d . . . . .
N22 N 0.00442(14) 0.89529(11) 0.41379(8) 0.0594(3) Uani 1 1 d . . . . .
C4 C 0.34202(12) 0.46712(11) 0.23989(7) 0.0361(3) Uani 1 1 d . . . . .
C13 C 0.25128(11) 0.49861(10) 0.29410(7) 0.0336(3) Uani 1 1 d . . . . .
C35 C 0.16075(11) 0.53508(11) 0.71667(7) 0.0350(3) Uani 1 1 d . . . . .
C48 C 0.42203(11) 0.30639(10) 0.82994(8) 0.0355(3) Uani 1 1 d . . . . .
C7 C 0.36087(11) 0.32360(10) 0.40193(7) 0.0339(3) Uani 1 1 d . . . . .
C5 C 0.44696(12) 0.37162(11) 0.26498(8) 0.0389(3) Uani 1 1 d . . . . .
H5 H 0.507746 0.353343 0.227474 0.047 Uiso 1 1 calc R . . . .
C18 C 0.07955(11) 0.69157(11) 0.27882(7) 0.0352(3) Uani 1 1 d . . . . .
C49 C 0.41162(12) 0.27434(11) 0.92062(8) 0.0366(3) Uani 1 1 d . . . . .
C33 C 0.33349(12) 0.39469(11) 0.68061(7) 0.0372(3) Uani 1 1 d . . . . .
H33 H 0.351902 0.313130 0.674595 0.045 Uiso 1 1 calc R . . . .
C8 C 0.35666(13) 0.24465(11) 0.48119(8) 0.0389(3) Uani 1 1 d . . . . .
C6 C 0.46050(11) 0.30435(10) 0.34541(8) 0.0363(3) Uani 1 1 d . . . . .
C17 C 0.10005(12) 0.72687(11) 0.35632(7) 0.0375(3) Uani 1 1 d . . . . .
C37 C 0.04312(12) 0.69658(11) 0.76885(8) 0.0379(3) Uani 1 1 d . . . . .
C41 C 0.35116(12) 0.63608(11) 0.94227(7) 0.0378(3) Uani 1 1 d . . . . .
H41 H 0.423420 0.628587 0.974894 0.045 Uiso 1 1 calc R . . . .
C19 C -0.03080(12) 0.78266(11) 0.23419(8) 0.0385(3) Uani 1 1 d . . . . .
C47 C 0.53291(12) 0.21734(11) 0.81370(8) 0.0387(3) Uani 1 1 d . . . . .
C45 C 0.51231(12) 0.17743(11) 0.95640(8) 0.0407(3) Uani 1 1 d . . . . .
C40 C 0.24347(13) 0.72602(11) 0.94389(8) 0.0404(3) Uani 1 1 d . . . . .
H40 H 0.243270 0.775614 0.979291 0.048 Uiso 1 1 calc R . . . .
C39 C 0.13774(12) 0.74172(11) 0.89349(7) 0.0374(3) Uani 1 1 d . . . . .
C10 C 0.14296(13) 0.35060(12) 0.49441(7) 0.0414(3) Uani 1 1 d . . . . .
H10 H 0.069200 0.356371 0.523407 0.050 Uiso 1 1 calc R . . . .
C2 C 0.16489(12) 0.60353(11) 0.15802(7) 0.0389(3) Uani 1 1 d . . . . .
H2 H 0.142720 0.685114 0.124347 0.047 Uiso 1 1 calc R . . . .
C36 C 0.05813(12) 0.63253(11) 0.70918(8) 0.0397(3) Uani 1 1 d . . . . .
H36 H -0.000152 0.654362 0.664044 0.048 Uiso 1 1 calc R . . . .
C34 C 0.19178(12) 0.45533(11) 0.65817(8) 0.0386(3) Uani 1 1 d . . . . .
H34A H 0.178693 0.500395 0.600910 0.046 Uiso 1 1 calc R . . . .
H34B H 0.140560 0.397829 0.667110 0.046 Uiso 1 1 calc R . . . .
C50 C 0.31690(13) 0.31080(12) 0.97219(8) 0.0431(3) Uani 1 1 d . . . . .
H50 H 0.246209 0.372228 0.951453 0.052 Uiso 1 1 calc R . . . .
C20 C -0.07504(13) 0.86410(12) 0.28245(8) 0.0440(3) Uani 1 1 d . . . . .
C9 C 0.24787(14) 0.25683(12) 0.52422(8) 0.0436(3) Uani 1 1 d . . . . .
H9 H 0.244241 0.202085 0.573595 0.052 Uiso 1 1 calc R . . . .
C3 C 0.30840(12) 0.54786(12) 0.15490(7) 0.0400(3) Uani 1 1 d . . . . .
H3A H 0.323889 0.503872 0.112323 0.048 Uiso 1 1 calc R . . . .
H3B H 0.356476 0.607917 0.144556 0.048 Uiso 1 1 calc R . . . .
C46 C 0.59118(12) 0.14475(11) 0.88963(9) 0.0420(3) Uani 1 1 d . . . . .
C16 C 0.19600(13) 0.68719(12) 0.41853(8) 0.0448(3) Uani 1 1 d . . . . .
H16 H 0.259855 0.619251 0.420572 0.054 Uiso 1 1 calc R . . . .
C54 C 0.59249(13) 0.19889(12) 0.74215(9) 0.0469(3) Uani 1 1 d . . . . .
H54 H 0.559270 0.244881 0.690166 0.056 Uiso 1 1 calc R . . . .
C23 C -0.10153(13) 0.79588(12) 0.16144(9) 0.0464(3) Uani 1 1 d . . . . .
H23 H -0.078348 0.743087 0.127899 0.056 Uiso 1 1 calc R . . . .
C21 C 0.00944(13) 0.83235(12) 0.35686(8) 0.0432(3) Uani 1 1 d . . . . .
C62 C 0.41563(13) 0.46395(13) 0.62457(8) 0.0468(3) Uani 1 1 d . . . . .
H62A H 0.386568 0.546476 0.623240 0.070 Uiso 1 1 calc GR . . . .
H62B H 0.409510 0.452916 0.569517 0.070 Uiso 1 1 calc GR . . . .
H62C H 0.502425 0.435987 0.645747 0.070 Uiso 1 1 calc GR . . . .
C55 C 0.70299(14) 0.10978(13) 0.75068(10) 0.0535(4) Uani 1 1 d . . . . .
H55 H 0.743828 0.094112 0.703846 0.064 Uiso 1 1 calc R . . . .
C31 C 0.08795(14) 0.52953(14) 0.12655(9) 0.0507(3) Uani 1 1 d . . . . .
H31A H 0.119523 0.447719 0.154243 0.076 Uiso 1 1 calc GR . . . .
H31B H 0.095693 0.539185 0.067914 0.076 Uiso 1 1 calc GR . . . .
H31C H 0.000285 0.555214 0.137712 0.076 Uiso 1 1 calc GR . . . .
C51 C 0.33132(15) 0.25285(14) 1.05504(9) 0.0535(4) Uani 1 1 d . . . . .
H51 H 0.269838 0.274761 1.091237 0.064 Uiso 1 1 calc R . . . .
C24 C -0.20743(14) 0.88991(14) 0.14044(10) 0.0552(4) Uani 1 1 d . . . . .
H24 H -0.255627 0.902374 0.091599 0.066 Uiso 1 1 calc R . . . .
C52 C 0.43831(16) 0.16148(14) 1.08410(9) 0.0572(4) Uani 1 1 d . . . . .
H52 H 0.447008 0.125822 1.140536 0.069 Uiso 1 1 calc R . . . .
C15 C 0.19362(17) 0.75200(14) 0.47746(9) 0.0585(4) Uani 1 1 d . . . . .
H15 H 0.256896 0.728055 0.519789 0.070 Uiso 1 1 calc R . . . .
C56 C 0.75218(15) 0.04482(14) 0.82780(11) 0.0607(4) Uani 1 1 d . . . . .
H56 H 0.826568 -0.014072 0.831273 0.073 Uiso 1 1 calc R . . . .
C28 C 0.66436(14) 0.19331(14) 0.32052(10) 0.0594(4) Uani 1 1 d . . . . .
H28A H 0.632182 0.174037 0.273181 0.089 Uiso 1 1 calc GR . . . .
H28B H 0.731042 0.128148 0.349253 0.089 Uiso 1 1 calc GR . . . .
H28C H 0.697100 0.262222 0.302628 0.089 Uiso 1 1 calc GR . . . .
C61 C 0.02359(18) 0.89156(15) 0.95592(10) 0.0663(5) Uani 1 1 d . . . . .
H61A H 0.081906 0.941331 0.943143 0.099 Uiso 1 1 calc GR . . . .
H61B H 0.046343 0.839423 1.009896 0.099 Uiso 1 1 calc GR . . . .
H61C H -0.060953 0.939691 0.955262 0.099 Uiso 1 1 calc GR . . . .
C25 C -0.24087(16) 0.96502(15) 0.19263(11) 0.0658(5) Uani 1 1 d . . . . .
H25 H -0.312155 1.027658 0.176917 0.079 Uiso 1 1 calc R . . . .
C14 C 0.09692(19) 0.85271(15) 0.47349(10) 0.0665(5) Uani 1 1 d . . . . .
H14 H 0.096576 0.892965 0.514973 0.080 Uiso 1 1 calc R . . . .
C30 C 0.4573(2) 0.06980(15) 0.58253(10) 0.0718(5) Uani 1 1 d . . . . .
H30A H 0.390985 0.032194 0.574734 0.108 Uiso 1 1 calc GR . . . .
H30B H 0.439912 0.105626 0.628568 0.108 Uiso 1 1 calc GR . . . .
H30C H 0.537067 0.011915 0.593479 0.108 Uiso 1 1 calc GR . . . .
C59 C -0.15256(19) 0.81618(18) 0.70106(14) 0.0883(7) Uani 1 1 d . . . . .
H59A H -0.116000 0.843533 0.649703 0.132 Uiso 1 1 calc GR . . . .
H59B H -0.222697 0.877333 0.709645 0.132 Uiso 1 1 calc GR . . . .
H59C H -0.181917 0.747408 0.699055 0.132 Uiso 1 1 calc GR . . . .


_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
O27 C6 1.3500(15) . ?
O27 C28 1.4258(16) . ?
O58 C37 1.3522(15) . ?
O58 C59 1.4218(18) . ?
O60 C39 1.3557(15) . ?
O60 C61 1.4197(16) . ?
O29 C8 1.3578(16) . ?
O29 C30 1.4190(17) . ?
N53 C45 1.3345(18) . ?
N53 C52 1.332(2) . ?
C12 C11 1.4127(16) . ?
C12 C13 1.4322(16) . ?
C12 C7 1.4324(16) . ?
C43 C44 1.4321(16) . ?
C43 C42 1.4145(16) . ?
C43 C38 1.4316(16) . ?
N57 C46 1.3364(17) . ?
N57 C56 1.345(2) . ?
C44 C32 1.4691(16) . ?
C44 C35 1.3811(16) . ?
C42 H42 0.9300 . ?
C42 C41 1.3641(17) . ?
C38 C37 1.4400(17) . ?
C38 C39 1.4359(16) . ?
C11 H11 0.9300 . ?
C11 C10 1.3625(18) . ?
N26 C20 1.3360(18) . ?
N26 C25 1.334(2) . ?
C1 C13 1.4652(16) . ?
C1 C18 1.3670(17) . ?
C1 C2 1.5283(16) . ?
C32 C48 1.3643(17) . ?
C32 C33 1.5266(16) . ?
N22 C21 1.3363(18) . ?
N22 C14 1.334(2) . ?
C4 C13 1.3793(16) . ?
C4 C5 1.3941(17) . ?
C4 C3 1.5033(16) . ?
C35 C36 1.3920(17) . ?
C35 C34 1.5026(15) . ?
C48 C49 1.4765(17) . ?
C48 C47 1.4784(16) . ?
C7 C8 1.4381(17) . ?
C7 C6 1.4429(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.3777(18) . ?
C18 C17 1.4811(17) . ?
C18 C19 1.4778(17) . ?
C49 C45 1.4059(17) . ?
C49 C50 1.3929(18) . ?
C33 H33 0.9800 . ?
C33 C34 1.5431(17) . ?
C33 C62 1.5281(19) . ?
C8 C9 1.3744(19) . ?
C17 C16 1.3868(18) . ?
C17 C21 1.4084(18) . ?
C37 C36 1.3781(17) . ?
C41 H41 0.9300 . ?
C41 C40 1.3950(18) . ?
C19 C20 1.4044(18) . ?
C19 C23 1.3920(19) . ?
C47 C46 1.4069(18) . ?
C47 C54 1.3902(19) . ?
C45 C46 1.4688(19) . ?
C40 H40 0.9300 . ?
C40 C39 1.3736(18) . ?
C10 H10 0.9300 . ?
C10 C9 1.3935(19) . ?
C2 H2 0.9800 . ?
C2 C3 1.5486(17) . ?
C2 C31 1.5282(19) . ?
C36 H36 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C50 H50 0.9300 . ?
C50 C51 1.3799(19) . ?
C20 C21 1.463(2) . ?
C9 H9 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C15 1.384(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.3868(19) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(2) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C55 H55 0.9300 . ?
C55 C56 1.369(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C52 1.391(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(2) . ?
C52 H52 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.388(2) . ?
C56 H56 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C25 H25 0.9300 . ?
C14 H14 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?

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 O27 C28 118.58(11) . . ?
C37 O58 C59 117.96(11) . . ?
C39 O60 C61 117.90(11) . . ?
C8 O29 C30 118.48(12) . . ?
C52 N53 C45 114.99(12) . . ?
C11 C12 C13 120.99(11) . . ?
C11 C12 C7 119.54(11) . . ?
C13 C12 C7 119.06(10) . . ?
C42 C43 C44 121.23(10) . . ?
C42 C43 C38 119.51(10) . . ?
C38 C43 C44 118.99(10) . . ?
C46 N57 C56 115.11(13) . . ?
C43 C44 C32 131.42(11) . . ?
C35 C44 C43 119.18(10) . . ?
C35 C44 C32 108.84(10) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 C43 120.51(11) . . ?
C41 C42 H42 119.7 . . ?
C43 C38 C37 118.36(10) . . ?
C43 C38 C39 117.36(11) . . ?
C39 C38 C37 124.12(11) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.52(12) . . ?
C10 C11 H11 119.7 . . ?
C25 N26 C20 115.04(13) . . ?
C13 C1 C2 105.76(10) . . ?
C18 C1 C13 129.74(11) . . ?
C18 C1 C2 123.78(11) . . ?
C44 C32 C33 105.85(10) . . ?
C48 C32 C44 129.94(11) . . ?
C48 C32 C33 123.79(10) . . ?
C14 N22 C21 114.95(13) . . ?
C13 C4 C5 121.78(11) . . ?
C13 C4 C3 110.42(10) . . ?
C5 C4 C3 127.80(11) . . ?
C12 C13 C1 130.68(10) . . ?
C4 C13 C12 119.45(11) . . ?
C4 C13 C1 109.06(10) . . ?
C44 C35 C36 122.13(11) . . ?
C44 C35 C34 110.77(10) . . ?
C36 C35 C34 127.10(11) . . ?
C32 C48 C49 128.88(11) . . ?
C32 C48 C47 126.20(11) . . ?
C49 C48 C47 104.89(10) . . ?
C12 C7 C8 117.49(11) . . ?
C12 C7 C6 118.09(10) . . ?
C8 C7 C6 124.20(11) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.92(11) . . ?
C6 C5 H5 120.0 . . ?
C1 C18 C17 127.83(11) . . ?
C1 C18 C19 126.68(11) . . ?
C19 C18 C17 105.16(10) . . ?
C45 C49 C48 109.46(11) . . ?
C50 C49 C48 132.68(11) . . ?
C50 C49 C45 117.27(12) . . ?
C32 C33 H33 110.1 . . ?
C32 C33 C34 102.17(9) . . ?
C32 C33 C62 114.18(11) . . ?
C34 C33 H33 110.1 . . ?
C62 C33 H33 110.1 . . ?
C62 C33 C34 109.78(11) . . ?
O29 C8 C7 117.04(11) . . ?
O29 C8 C9 122.49(12) . . ?
C9 C8 C7 120.46(12) . . ?
O27 C6 C7 116.80(11) . . ?
O27 C6 C5 122.46(11) . . ?
C5 C6 C7 120.72(11) . . ?
C16 C17 C18 133.28(12) . . ?
C16 C17 C21 117.12(12) . . ?
C21 C17 C18 108.92(11) . . ?
O58 C37 C38 117.23(11) . . ?
O58 C37 C36 122.06(11) . . ?
C36 C37 C38 120.69(11) . . ?
C42 C41 H41 119.5 . . ?
C42 C41 C40 120.98(11) . . ?
C40 C41 H41 119.5 . . ?
C20 C19 C18 109.08(11) . . ?
C23 C19 C18 133.50(12) . . ?
C23 C19 C20 117.14(12) . . ?
C46 C47 C48 109.23(11) . . ?
C54 C47 C48 133.54(12) . . ?
C54 C47 C46 117.02(12) . . ?
N53 C45 C49 125.69(13) . . ?
N53 C45 C46 126.19(12) . . ?
C49 C45 C46 108.04(11) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.37(11) . . ?
C39 C40 H40 119.8 . . ?
O60 C39 C38 116.85(11) . . ?
O60 C39 C40 122.45(11) . . ?
C40 C39 C38 120.70(11) . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C9 121.07(11) . . ?
C9 C10 H10 119.5 . . ?
C1 C2 H2 110.3 . . ?
C1 C2 C3 101.47(9) . . ?
C3 C2 H2 110.3 . . ?
C31 C2 C1 114.66(11) . . ?
C31 C2 H2 110.3 . . ?
C31 C2 C3 109.46(11) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.82(11) . . ?
C37 C36 H36 120.1 . . ?
C35 C34 C33 102.97(9) . . ?
C35 C34 H34A 111.2 . . ?
C35 C34 H34B 111.2 . . ?
C33 C34 H34A 111.2 . . ?
C33 C34 H34B 111.2 . . ?
H34A C34 H34B 109.1 . . ?
C49 C50 H50 121.1 . . ?
C51 C50 C49 117.87(13) . . ?
C51 C50 H50 121.1 . . ?
N26 C20 C19 125.63(13) . . ?
N26 C20 C21 125.92(13) . . ?
C19 C20 C21 108.45(11) . . ?
C8 C9 C10 120.49(12) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C4 C3 C2 103.02(9) . . ?
C4 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
N57 C46 C47 125.63(13) . . ?
N57 C46 C45 126.28(13) . . ?
C47 C46 C45 108.09(11) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 C17 117.82(13) . . ?
C15 C16 H16 121.1 . . ?
C47 C54 H54 121.0 . . ?
C55 C54 C47 117.94(13) . . ?
C55 C54 H54 121.0 . . ?
C19 C23 H23 121.0 . . ?
C24 C23 C19 118.08(13) . . ?
C24 C23 H23 121.0 . . ?
N22 C21 C17 125.95(13) . . ?
N22 C21 C20 125.74(12) . . ?
C17 C21 C20 108.26(11) . . ?
C33 C62 H62A 109.5 . . ?
C33 C62 H62B 109.5 . . ?
C33 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.24(14) . . ?
C56 C55 H55 119.9 . . ?
C2 C31 H31A 109.5 . . ?
C2 C31 H31B 109.5 . . ?
C2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.63(14) . . ?
C52 C51 H51 120.2 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.46(14) . . ?
C25 C24 H24 120.3 . . ?
N53 C52 C51 124.41(13) . . ?
N53 C52 H52 117.8 . . ?
C51 C52 H52 117.8 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.10(14) . . ?
C14 C15 H15 120.0 . . ?
N57 C56 C55 124.02(13) . . ?
N57 C56 H56 118.0 . . ?
C55 C56 H56 118.0 . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
O27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O60 C61 H61A 109.5 . . ?
O60 C61 H61B 109.5 . . ?
O60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N26 C25 C24 124.61(14) . . ?
N26 C25 H25 117.7 . . ?
C24 C25 H25 117.7 . . ?
N22 C14 C15 123.99(14) . . ?
N22 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
O29 C30 H30A 109.5 . . ?
O29 C30 H30B 109.5 . . ?
O29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O58 C59 H59A 109.5 . . ?
O58 C59 H59B 109.5 . . ?
O58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_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 2.952
_oxdiff_exptl_absorpt_empirical_full_min 0.518
####################################################################### 
# 
# 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_z_sq
_database_code_depnum_ccdc_archive 'CCDC 2076183'
loop_
_audit_author_name
_audit_author_address
'Menglian Li'
;HuBei University
China
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H44 Ag1 N4 O4'
_chemical_formula_sum            'C54 H44 Ag N4 O4'
_chemical_formula_weight         922.82

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'
Ag Ag 0.1306 4.2820 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.1630(11)
_cell_length_b                   17.6194(7)
_cell_length_c                   7.3988(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.801(3)
_cell_angle_gamma                90
_cell_volume                     4969.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5791
_cell_measurement_theta_min      2.7310
_cell_measurement_theta_max      72.0460

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             1908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    3.622
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15454
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_full        67.074
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4418
_reflns_number_gt                3404
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+2.2746P] 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         4418
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.4996(3) 0.4930(7) 0.9833(15) 0.0963(12) Uani 0.5 1 d . . P . .
O28 O 0.21338(4) 0.57532(10) 0.5791(2) 0.0630(4) Uani 1 1 d . . . . .
O30 O 0.23277(5) 0.65253(11) 0.3142(2) 0.0687(5) Uani 1 1 d . . . . .
C10 C 0.27152(6) 0.62530(13) 0.5667(3) 0.0516(5) Uani 1 1 d . . . . .
N23 N 0.43728(6) 0.47207(15) 0.8353(3) 0.0711(6) Uani 1 1 d . . . . .
C11 C 0.24596(6) 0.58410(13) 0.6613(3) 0.0544(6) Uani 1 1 d . . . . .
C2 C 0.30571(6) 0.63224(13) 0.6522(3) 0.0534(5) Uani 1 1 d . . . . .
C9 C 0.26500(6) 0.66351(13) 0.3960(3) 0.0564(6) Uani 1 1 d . . . . .
C19 C 0.39356(6) 0.56500(15) 0.7288(3) 0.0571(6) Uani 1 1 d . . . . .
C14 C 0.31231(6) 0.60215(15) 0.8282(4) 0.0609(6) Uani 1 1 d . . . . .
H14 H 0.334317 0.608468 0.885878 0.073 Uiso 1 1 calc R U . . .
C12 C 0.25400(7) 0.55367(15) 0.8296(4) 0.0629(6) Uani 1 1 d . . . . .
H12 H 0.237264 0.525736 0.888162 0.075 Uiso 1 1 calc R U . . .
C15 C 0.42607(6) 0.54282(17) 0.8083(3) 0.0604(6) Uani 1 1 d . . . . .
N24 N 0.47733(6) 0.61185(17) 0.9405(4) 0.0881(8) Uani 1 1 d . . . . .
C3 C 0.33167(6) 0.67457(14) 0.5646(4) 0.0580(6) Uani 1 1 d . . . . .
C4 C 0.36801(6) 0.69295(15) 0.6237(4) 0.0640(7) Uani 1 1 d . . . . .
C18 C 0.39268(6) 0.64812(15) 0.7107(4) 0.0640(7) Uani 1 1 d . . . . .
C13 C 0.28728(7) 0.56472(16) 0.9126(4) 0.0640(6) Uani 1 1 d . . . . .
H13 H 0.292154 0.545777 1.028444 0.077 Uiso 1 1 calc R U . . .
C8 C 0.28968(7) 0.70916(15) 0.3249(4) 0.0646(7) Uani 1 1 d . . . . .
H8 H 0.284393 0.735694 0.218355 0.078 Uiso 1 1 calc R U . . .
C20 C 0.37142(7) 0.50700(14) 0.6681(4) 0.0609(6) Uani 1 1 d . . . . .
H20 H 0.349940 0.517478 0.608566 0.073 Uiso 1 1 calc R U . . .
C7 C 0.32280(7) 0.71620(14) 0.4112(4) 0.0630(6) Uani 1 1 d . . . . .
C21 C 0.38230(7) 0.43314(16) 0.6990(4) 0.0678(7) Uani 1 1 d . . . . .
H21 H 0.367522 0.393221 0.664153 0.081 Uiso 1 1 calc R U . . .
C29 C 0.18817(7) 0.53139(18) 0.6698(5) 0.0763(8) Uani 1 1 d . . . . .
H29A H 0.166972 0.527721 0.594906 0.114 Uiso 1 1 calc R U . . .
H29B H 0.183218 0.555441 0.782117 0.114 Uiso 1 1 calc R U . . .
H29C H 0.197368 0.481452 0.693300 0.114 Uiso 1 1 calc R U . . .
C31 C 0.22475(8) 0.69163(17) 0.1481(4) 0.0724(7) Uani 1 1 d . . . . .
H31A H 0.241178 0.677004 0.060295 0.109 Uiso 1 1 calc R U . . .
H31B H 0.226272 0.745377 0.168277 0.109 Uiso 1 1 calc R U . . .
H31C H 0.201415 0.678771 0.104249 0.109 Uiso 1 1 calc R U . . .
C16 C 0.44599(6) 0.61068(18) 0.8504(4) 0.0702(7) Uani 1 1 d . . . . .
C22 C 0.41485(8) 0.41775(18) 0.7811(4) 0.0731(8) Uani 1 1 d . . . . .
H22 H 0.421361 0.367362 0.799311 0.088 Uiso 1 1 calc R U . . .
C6 C 0.35246(8) 0.76683(17) 0.3625(5) 0.0774(8) Uani 1 1 d . . . . .
H6A H 0.344092 0.816972 0.327693 0.093 Uiso 1 1 calc R U . . .
H6B H 0.365327 0.745397 0.264820 0.093 Uiso 1 1 calc R U . . .
C17 C 0.42691(7) 0.67459(17) 0.7915(5) 0.0754(8) Uani 1 1 d . . . . .
C5 C 0.37534(7) 0.76953(16) 0.5413(5) 0.0785(9) Uani 1 1 d . . . . .
H5 H 0.400223 0.774105 0.515996 0.094 Uiso 1 1 calc R U . . .
C32 C 0.36394(9) 0.83583(18) 0.6588(6) 0.0964(11) Uani 1 1 d . . . . .
H32A H 0.338787 0.838620 0.654910 0.145 Uiso 1 1 calc R U . . .
H32B H 0.373276 0.882348 0.613798 0.145 Uiso 1 1 calc R U . . .
H32C H 0.372594 0.828049 0.781441 0.145 Uiso 1 1 calc R U . . .
C27 C 0.44132(9) 0.7444(2) 0.8299(7) 0.1093(13) Uani 1 1 d . . . . .
H27 H 0.429688 0.788761 0.794509 0.131 Uiso 1 1 calc R U . . .
C25 C 0.49038(10) 0.6810(3) 0.9740(6) 0.1156(14) Uani 1 1 d . . . . .
H25 H 0.512141 0.684535 1.035717 0.139 Uiso 1 1 calc R U . . .
C26 C 0.47371(10) 0.7470(3) 0.9231(7) 0.1251(16) Uani 1 1 d . . . . .
H26 H 0.484121 0.793544 0.951000 0.150 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 Ag1 0.349(17) 5_667 ?
Ag1 N24 2.111(13) 5_667 ?
Ag1 N24 2.277(13) . ?
Ag1 N23 2.597(11) . ?
O28 C11 1.366(3) . ?
O28 C29 1.428(3) . ?
O30 C9 1.358(3) . ?
O30 C31 1.429(3) . ?
C10 C11 1.426(3) . ?
C10 C2 1.427(3) . ?
C10 C9 1.442(3) . ?
N23 C15 1.330(4) . ?
N23 C22 1.333(4) . ?
C11 C12 1.377(4) . ?
C2 C14 1.417(3) . ?
C2 C3 1.422(4) . ?
C9 C8 1.364(4) . ?
C19 C20 1.387(4) . ?
C19 C15 1.402(3) . ?
C19 C18 1.471(4) . ?
C14 C13 1.340(4) . ?
C14 H14 0.9300 . ?
C12 C13 1.397(4) . ?
C12 H12 0.9300 . ?
C15 C16 1.443(4) . ?
N24 C25 1.334(5) . ?
N24 C16 1.341(3) . ?
C3 C7 1.379(4) . ?
C3 C4 1.470(3) . ?
C4 C18 1.366(4) . ?
C4 C5 1.512(4) . ?
C18 C17 1.485(4) . ?
C13 H13 0.9300 . ?
C8 C7 1.394(4) . ?
C8 H8 0.9300 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9300 . ?
C7 C6 1.499(4) . ?
C21 C22 1.383(4) . ?
C21 H21 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C16 C17 1.399(4) . ?
C22 H22 0.9300 . ?
C6 C5 1.550(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C17 C27 1.372(5) . ?
C5 C32 1.532(5) . ?
C5 H5 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C27 C26 1.386(5) . ?
C27 H27 0.9300 . ?
C25 C26 1.370(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

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
Ag1 Ag1 N24 114(4) 5_667 5_667 ?
Ag1 Ag1 N24 58(4) 5_667 . ?
N24 Ag1 N24 172.0(5) 5_667 . ?
Ag1 Ag1 N23 116(4) 5_667 . ?
N24 Ag1 N23 110.4(5) 5_667 . ?
N24 Ag1 N23 75.1(4) . . ?
C11 O28 C29 118.1(2) . . ?
C9 O30 C31 117.8(2) . . ?
C11 C10 C2 117.3(2) . . ?
C11 C10 C9 125.1(2) . . ?
C2 C10 C9 117.6(2) . . ?
C15 N23 C22 115.5(2) . . ?
C15 N23 Ag1 102.2(3) . . ?
C22 N23 Ag1 142.3(3) . . ?
O28 C11 C12 121.1(2) . . ?
O28 C11 C10 117.9(2) . . ?
C12 C11 C10 121.0(2) . . ?
C14 C2 C3 121.3(2) . . ?
C14 C2 C10 119.5(2) . . ?
C3 C2 C10 119.0(2) . . ?
O30 C9 C8 122.7(2) . . ?
O30 C9 C10 115.9(2) . . ?
C8 C9 C10 121.4(2) . . ?
C20 C19 C15 116.3(2) . . ?
C20 C19 C18 133.9(2) . . ?
C15 C19 C18 109.4(2) . . ?
C13 C14 C2 120.9(2) . . ?
C13 C14 H14 119.5 . . ?
C2 C14 H14 119.5 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N23 C15 C19 126.6(3) . . ?
N23 C15 C16 125.6(2) . . ?
C19 C15 C16 107.8(2) . . ?
C25 N24 C16 115.0(3) . . ?
C25 N24 Ag1 127.1(4) . 5_667 ?
C16 N24 Ag1 118.0(4) . 5_667 ?
C25 N24 Ag1 132.8(4) . . ?
C16 N24 Ag1 111.9(3) . . ?
Ag1 N24 Ag1 8.0(5) 5_667 . ?
C7 C3 C2 120.4(2) . . ?
C7 C3 C4 108.5(2) . . ?
C2 C3 C4 130.4(2) . . ?
C18 C4 C3 129.1(2) . . ?
C18 C4 C5 124.7(2) . . ?
C3 C4 C5 105.5(2) . . ?
C4 C18 C19 129.1(2) . . ?
C4 C18 C17 125.5(3) . . ?
C19 C18 C17 105.1(2) . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C21 C20 C19 117.9(2) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C3 C7 C8 120.7(2) . . ?
C3 C7 C6 110.9(2) . . ?
C8 C7 C6 128.4(2) . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
O28 C29 H29A 109.5 . . ?
O28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O30 C31 H31A 109.5 . . ?
O30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N24 C16 C17 125.5(3) . . ?
N24 C16 C15 124.6(3) . . ?
C17 C16 C15 109.8(2) . . ?
N23 C22 C21 122.8(3) . . ?
N23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C7 C6 C5 102.3(2) . . ?
C7 C6 H6A 111.3 . . ?
C5 C6 H6A 111.3 . . ?
C7 C6 H6B 111.3 . . ?
C5 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
C27 C17 C16 117.4(3) . . ?
C27 C17 C18 134.5(3) . . ?
C16 C17 C18 107.9(2) . . ?
C4 C5 C32 112.8(3) . . ?
C4 C5 C6 102.1(2) . . ?
C32 C5 C6 110.1(2) . . ?
C4 C5 H5 110.5 . . ?
C32 C5 H5 110.5 . . ?
C6 C5 H5 110.5 . . ?
C5 C32 H32A 109.5 . . ?
C5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C27 C26 118.1(4) . . ?
C17 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
N24 C25 C26 124.0(3) . . ?
N24 C25 H25 118.0 . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?

_refine_diff_density_max         0.213
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.039



