# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_mc170
_database_code_depnum_ccdc_archive 'CCDC 1572595'
_audit_update_record             
;
2018-01-17 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
_audit_creation_date             2018-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H15 N3 O'
_chemical_formula_sum            'C23 H15 N3 O'
_chemical_formula_weight         349.38
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.3237(5)
_cell_length_b                   3.84158(8)
_cell_length_c                   35.9106(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.6279(19)
_cell_angle_gamma                90
_cell_volume                     3629.97(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7031
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6160
_cell_measurement_theta_min      4.2320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 0 -20 0.0134
8 0 20 0.0134
6 2 -5 0.1164
-6 -2 5 0.1164
15 0 -11 0.0105
-15 0 11 0.0105

_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            13526
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.589
_diffrn_reflns_theta_min         3.359
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2303
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -15.00   1.00   10.00    --  -41.77 -57.00  60.00   96
  2  ω    -64.00  27.00   1.00   10.00    --  -41.77  57.00-150.00   91
  3  ω     15.00  82.00   1.00   10.00    --   41.77 -99.00   0.00   67
  4  ω     11.00  87.00   1.00   10.00    --   41.77  77.00-120.00   76
  5  ω    -30.00  63.00   1.00   10.00    --   41.77 -38.00 -90.00   93
  6  ω     77.00 115.00   1.00   40.00    --  111.00-111.00 -30.00   38
  7  ω    105.00 148.00   1.00   40.00    --  111.00  15.00  90.00   43
  8  ω    109.00 149.00   1.00   40.00    --  111.00 111.00 120.00   40
  9  ω     48.00 111.00   1.00   40.00    --  111.00 -45.00-120.00   63
 10  ω    108.00 174.00   1.00   40.00    --  111.00 111.00  90.00   66
 11  ω     77.00 142.00   1.00   40.00    --  111.00 178.00  90.00   65
 12  ω     48.00 136.00   1.00   40.00    --  111.00 -61.00  60.00   88
 13  ω     75.00 114.00   1.00   40.00    --  111.00-111.00  30.00   39
 14  ω     39.00  66.00   1.00   40.00    --  111.00-111.00-120.00   27
 15  ω     89.00 176.00   1.00   40.00    --  111.00  45.00-180.00   87
 16  ω    118.00 145.00   1.00   40.00    --  111.00 178.00  30.00   27
 17  ω     31.00  97.00   1.00   40.00    --  111.00 -94.00  60.00   66
 18  ω     67.00  97.00   1.00   40.00    --  111.00 178.00  30.00   30
 19  ω    139.00 166.00   1.00   40.00    --  111.00 111.00   0.00   27
 20  ω     92.00 156.00   1.00   40.00    --  111.00  77.00 120.00   64
 21  ω    128.00 155.00   1.00   40.00    --  111.00 111.00 150.00   27
 22  ω     88.00 175.00   1.00   40.00    --  111.00  15.00 -90.00   87
 23  ω     37.00  46.00   1.00   40.00    --  111.00 -30.00 150.00    9
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3337
_reflns_number_total             3752
_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 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.032
_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)+(0.0563P)²+2.2844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          'Olex2 mask function'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C7(H7), C3(H3), C17(H17), C21(H21), C11(H11), C16(H16), C2(H2A),
 C20(H20), C19(H19), C13(H13), C5(H5), C4(H4), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O1 O 0.42368(4) 1.2433(3) 0.51431(3) 0.0384(2) Uani 1 1 d . . . . .
N1 N 0.50014(4) 1.0609(3) 0.36118(3) 0.0244(2) Uani 1 1 d . . . . .
N3 N 0.35785(4) 0.5855(3) 0.37041(3) 0.0225(2) Uani 1 1 d . . . . .
N2 N 0.42844(4) 0.9322(3) 0.40689(3) 0.0242(2) Uani 1 1 d . . . . .
C23 C 0.32247(4) 0.4145(3) 0.34893(3) 0.0217(2) Uani 1 1 d . . . . .
C1 C 0.53615(4) 1.1053(3) 0.33508(3) 0.0231(2) Uani 1 1 d . . . . .
C15 C 0.34643(4) 0.6642(3) 0.40501(3) 0.0235(2) Uani 1 1 d . . . . .
C18 C 0.27409(4) 0.3191(3) 0.36242(3) 0.0237(2) Uani 1 1 d . . . . .
C10 C 0.46918(5) 1.1040(3) 0.42213(3) 0.0253(3) Uani 1 1 d . . . . .
C14 C 0.38665(5) 0.8542(3) 0.42646(3) 0.0249(3) Uani 1 1 d . . . . .
C6 C 0.58398(4) 1.2629(3) 0.34357(3) 0.0250(3) Uani 1 1 d . . . . .
C22 C 0.33440(4) 0.3308(3) 0.31168(3) 0.0244(2) Uani 1 1 d . . . . .
H22 H 0.3661 0.3881 0.3027 0.029 Uiso 1 1 calc R . . . .
C9 C 0.51042(5) 1.1677(3) 0.39553(3) 0.0249(2) Uani 1 1 d . . . . .
C7 C 0.59298(5) 1.3758(3) 0.38072(4) 0.0283(3) Uani 1 1 d . . . . .
H7 H 0.6237 1.4818 0.3874 0.034 Uiso 1 1 calc R . . . .
C3 C 0.56052(5) 1.0197(3) 0.27143(3) 0.0264(3) Uani 1 1 d . . . . .
H3 H 0.5532 0.9383 0.2475 0.032 Uiso 1 1 calc R . . . .
C17 C 0.26383(5) 0.4056(3) 0.39976(3) 0.0270(3) Uani 1 1 d . . . . .
H17 H 0.2329 0.3451 0.4098 0.032 Uiso 1 1 calc R . . . .
C21 C 0.29943(5) 0.1664(3) 0.28899(3) 0.0261(3) Uani 1 1 d . . . . .
H21 H 0.3074 0.1155 0.2645 0.031 Uiso 1 1 calc R . . . .
C11 C 0.46910(5) 1.2058(3) 0.45856(3) 0.0291(3) Uani 1 1 d . . . . .
H11 H 0.4974 1.3183 0.4690 0.035 Uiso 1 1 calc R . . . .
C16 C 0.29934(5) 0.5773(3) 0.42096(3) 0.0273(3) Uani 1 1 d . . . . .
H16 H 0.2929 0.6369 0.4455 0.033 Uiso 1 1 calc R . . . .
C2 C 0.52533(4) 0.9868(3) 0.29843(3) 0.0254(3) Uani 1 1 d . . . . .
H2A H 0.4940 0.8857 0.2927 0.030 Uiso 1 1 calc R . . . .
C20 C 0.25126(5) 0.0728(3) 0.30234(4) 0.0272(3) Uani 1 1 d . . . . .
H20 H 0.2277 -0.0381 0.2866 0.033 Uiso 1 1 calc R . . . .
C19 C 0.23918(4) 0.1450(3) 0.33832(4) 0.0262(3) Uani 1 1 d . . . . .
H19 H 0.2077 0.0788 0.3470 0.031 Uiso 1 1 calc R . . . .
C13 C 0.38446(5) 0.9538(3) 0.46290(3) 0.0285(3) Uani 1 1 d . . . . .
H13 H 0.3558 0.8999 0.4763 0.034 Uiso 1 1 calc R . . . .
C5 C 0.61944(4) 1.2968(3) 0.31490(4) 0.0273(3) Uani 1 1 d . . . . .
H5 H 0.6507 1.4013 0.3200 0.033 Uiso 1 1 calc R . . . .
C4 C 0.60817(5) 1.1773(3) 0.27975(4) 0.0274(3) Uani 1 1 d . . . . .
H4 H 0.6319 1.1997 0.2612 0.033 Uiso 1 1 calc R . . . .
C8 C 0.55690(5) 1.3297(3) 0.40671(4) 0.0285(3) Uani 1 1 d . . . . .
H8 H 0.5625 1.4026 0.4312 0.034 Uiso 1 1 calc R . . . .
C12 C 0.42560(5) 1.1403(4) 0.48093(3) 0.0304(3) Uani 1 1 d . . . . .
H2 H 0.4291(6) 0.870(4) 0.3817(4) 0.030(4) 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
O1 C12 1.2646(15) . ?
N1 C1 1.3626(15) . ?
N1 C9 1.3206(16) . ?
N3 C23 1.3614(16) . ?
N3 C15 1.3217(15) . ?
N2 C10 1.3608(16) . ?
N2 C14 1.3557(15) . ?
N2 H2 0.936(16) . ?
C23 C18 1.4233(16) . ?
C23 C22 1.4193(16) . ?
C1 C6 1.4225(16) . ?
C1 C2 1.4137(17) . ?
C15 C14 1.4837(17) . ?
C15 C16 1.4199(16) . ?
C18 C17 1.4148(17) . ?
C18 C19 1.4127(18) . ?
C10 C9 1.4865(17) . ?
C10 C11 1.3655(17) . ?
C14 C13 1.3662(17) . ?
C6 C7 1.4164(18) . ?
C6 C5 1.4152(17) . ?
C22 H22 0.9300 . ?
C22 C21 1.3667(17) . ?
C9 C8 1.4204(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.3620(18) . ?
C3 H3 0.9300 . ?
C3 C2 1.3658(17) . ?
C3 C4 1.4170(17) . ?
C17 H17 0.9300 . ?
C17 C16 1.3593(18) . ?
C21 H21 0.9300 . ?
C21 C20 1.4149(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.4395(19) . ?
C16 H16 0.9300 . ?
C2 H2A 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.3676(18) . ?
C19 H19 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.4371(19) . ?
C5 H5 0.9300 . ?
C5 C4 1.3676(18) . ?
C4 H4 0.9300 . ?
C8 H8 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
C9 N1 C1 118.40(10) . . ?
C15 N3 C23 118.21(10) . . ?
C10 N2 H2 118.5(10) . . ?
C14 N2 C10 122.71(11) . . ?
C14 N2 H2 118.8(10) . . ?
N3 C23 C18 122.39(10) . . ?
N3 C23 C22 118.49(10) . . ?
C22 C23 C18 119.12(11) . . ?
N1 C1 C6 122.32(11) . . ?
N1 C1 C2 118.33(10) . . ?
C2 C1 C6 119.35(11) . . ?
N3 C15 C14 114.99(10) . . ?
N3 C15 C16 123.37(11) . . ?
C16 C15 C14 121.63(11) . . ?
C17 C18 C23 117.32(11) . . ?
C19 C18 C23 119.07(11) . . ?
C19 C18 C17 123.61(11) . . ?
N2 C10 C9 113.76(10) . . ?
N2 C10 C11 120.11(12) . . ?
C11 C10 C9 126.12(12) . . ?
N2 C14 C15 114.66(10) . . ?
N2 C14 C13 119.45(12) . . ?
C13 C14 C15 125.89(11) . . ?
C7 C6 C1 117.10(11) . . ?
C5 C6 C1 118.77(11) . . ?
C5 C6 C7 124.13(11) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.22(11) . . ?
C21 C22 H22 119.9 . . ?
N1 C9 C10 114.52(11) . . ?
N1 C9 C8 123.51(11) . . ?
C8 C9 C10 121.97(11) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.29(11) . . ?
C8 C7 H7 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.27(12) . . ?
C4 C3 H3 119.9 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.87(11) . . ?
C16 C17 H17 120.1 . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.67(11) . . ?
C20 C21 H21 119.7 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.50(12) . . ?
C12 C11 H11 119.7 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.83(11) . . ?
C17 C16 H16 120.6 . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.56(11) . . ?
C3 C2 H2A 119.7 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.22(12) . . ?
C19 C20 H20 119.9 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.68(11) . . ?
C20 C19 H19 119.7 . . ?
C14 C13 H13 119.4 . . ?
C14 C13 C12 121.29(12) . . ?
C12 C13 H13 119.4 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.69(11) . . ?
C4 C5 H5 119.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.36(11) . . ?
C5 C4 H4 119.8 . . ?
C9 C8 H8 120.8 . . ?
C7 C8 C9 118.37(11) . . ?
C7 C8 H8 120.8 . . ?
O1 C12 C11 121.88(13) . . ?
O1 C12 C13 122.22(12) . . ?
C13 C12 C11 115.90(11) . . ?

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 C1 C6 C7 -0.30(17) . . . . ?
N1 C1 C6 C5 179.52(11) . . . . ?
N1 C1 C2 C3 -178.84(11) . . . . ?
N1 C9 C8 C7 -0.43(19) . . . . ?
N3 C23 C18 C17 -0.71(17) . . . . ?
N3 C23 C18 C19 179.35(11) . . . . ?
N3 C23 C22 C21 -178.48(11) . . . . ?
N3 C15 C14 N2 2.63(16) . . . . ?
N3 C15 C14 C13 -177.82(12) . . . . ?
N3 C15 C16 C17 -0.26(19) . . . . ?
N2 C10 C9 N1 2.64(15) . . . . ?
N2 C10 C9 C8 -177.19(11) . . . . ?
N2 C10 C11 C12 -1.49(19) . . . . ?
N2 C14 C13 C12 0.09(19) . . . . ?
C23 N3 C15 C14 -179.27(10) . . . . ?
C23 N3 C15 C16 0.44(18) . . . . ?
C23 C18 C17 C16 0.88(18) . . . . ?
C23 C18 C19 C20 -0.89(18) . . . . ?
C23 C22 C21 C20 -0.90(18) . . . . ?
C1 N1 C9 C10 -179.20(10) . . . . ?
C1 N1 C9 C8 0.63(18) . . . . ?
C1 C6 C7 C8 0.50(18) . . . . ?
C1 C6 C5 C4 -0.61(18) . . . . ?
C15 N3 C23 C18 0.06(17) . . . . ?
C15 N3 C23 C22 179.68(11) . . . . ?
C15 C14 C13 C12 -179.45(12) . . . . ?
C18 C23 C22 C21 1.15(18) . . . . ?
C18 C17 C16 C15 -0.44(18) . . . . ?
C10 N2 C14 C15 -179.63(10) . . . . ?
C10 N2 C14 C13 0.79(18) . . . . ?
C10 C9 C8 C7 179.38(11) . . . . ?
C10 C11 C12 O1 -177.27(12) . . . . ?
C10 C11 C12 C13 2.22(18) . . . . ?
C14 N2 C10 C9 -179.00(11) . . . . ?
C14 N2 C10 C11 -0.08(18) . . . . ?
C14 C15 C16 C17 179.43(11) . . . . ?
C14 C13 C12 O1 177.96(13) . . . . ?
C14 C13 C12 C11 -1.53(18) . . . . ?
C6 C1 C2 C3 0.64(18) . . . . ?
C6 C7 C8 C9 -0.16(19) . . . . ?
C6 C5 C4 C3 0.46(19) . . . . ?
C22 C23 C18 C17 179.67(11) . . . . ?
C22 C23 C18 C19 -0.27(17) . . . . ?
C22 C21 C20 C19 -0.27(19) . . . . ?
C9 N1 C1 C6 -0.25(17) . . . . ?
C9 N1 C1 C2 179.22(11) . . . . ?
C9 C10 C11 C12 177.29(11) . . . . ?
C7 C6 C5 C4 179.20(12) . . . . ?
C17 C18 C19 C20 179.18(12) . . . . ?
C21 C20 C19 C18 1.17(18) . . . . ?
C11 C10 C9 N1 -176.20(12) . . . . ?
C11 C10 C9 C8 4.0(2) . . . . ?
C16 C15 C14 N2 -177.08(11) . . . . ?
C16 C15 C14 C13 2.47(19) . . . . ?
C2 C1 C6 C7 -179.76(11) . . . . ?
C2 C1 C6 C5 0.06(17) . . . . ?
C2 C3 C4 C5 0.25(19) . . . . ?
C19 C18 C17 C16 -179.18(12) . . . . ?
C5 C6 C7 C8 -179.31(12) . . . . ?
C4 C3 C2 C1 -0.80(19) . . . . ?

_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 0.250 -0.612 0.500 102.6 33.4 ?
2 0.250 -0.112 1.000 102.6 33.4 ?
3 0.750 -0.295 0.500 102.6 33.4 ?
4 0.750 0.328 0.000 102.6 33.4 ?

_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
;
####################################################################### 
# 
# 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_mc188
_database_code_depnum_ccdc_archive 'CCDC 1572599'
_audit_update_record             
;
2017-09-04 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
_audit_creation_date             2017-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H32 Ag2 N6 O3, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C50 H35 Ag2 F6 N7 O9 S2'
_chemical_formula_weight         1271.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C200 H140 Ag8 F24 N28 O36 S8'
_chemical_oxdiff_usercomment     'MC202 CF Symm QPyOHQ + AgOTf ex MeCN/Et2O'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.72079(13)
_cell_length_b                   30.3305(3)
_cell_length_c                   13.47657(15)
_cell_angle_alpha                90
_cell_angle_beta                 112.9233(13)
_cell_angle_gamma                90
_cell_volume                     4789.01(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24052
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.2380
_cell_measurement_theta_min      2.9070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.168
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 0 4 0.1898
8 0 -4 0.1898
0 19 2 0.0825
0 -19 -2 0.0825
1 9 -7 0.0597
-1 -9 7 0.0597

_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.119
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
-7.9954 0.0065 3.9950 -0.0231 -0.0463 0.9708
7.9954 -0.0065 -3.9950 0.0231 0.0463 -0.9708
0.0028 18.9797 1.9922 -0.8119 0.5750 0.0307
-0.0028 -18.9797 -1.9922 0.8119 -0.5750 -0.0307
1.0017 8.9984 -6.9933 -0.7097 -0.5747 -0.2362
-1.0017 -8.9984 6.9933 0.7097 0.5747 0.2362

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40177
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.415
_diffrn_reflns_theta_min         2.914
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2303
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  -5.00   1.00    1.00    --  -41.77 -19.00 150.00  115
  2  ω    -64.00  31.00   1.00    1.00    --  -41.77  38.00 120.00   95
  3  ω     23.00  97.00   1.00    1.00    --   41.77-125.00-150.00   74
  4  ω    100.00 178.00   1.00    1.40    --  111.00 111.00 -30.00   78
  5  ω     36.00 116.00   1.00    1.40    --  111.00-111.00 -60.00   80
  6  ω     36.00 116.00   1.00    1.40    --  111.00-111.00 120.00   80
  7  ω     80.00 178.00   1.00    1.40    --  111.00  77.00-150.00   98
  8  ω     36.00 116.00   1.00    1.40    --  111.00-111.00  30.00   80
  9  ω     83.00 178.00   1.00    1.40    --  111.00  61.00  30.00   95
 10  ω     30.00 109.00   1.00    1.40    --  111.00 -94.00-180.00   79
 11  ω     83.00 178.00   1.00    1.40    --  111.00  61.00 -30.00   95
 12  ω     30.00 109.00   1.00    1.40    --  111.00 -94.00  30.00   79
 13  ω     36.00 112.00   1.00    1.40    --  111.00-111.00 -90.00   76
 14  ω     77.00 151.00   1.00    1.40    --  111.00 178.00  90.00   74
 15  ω    132.00 176.00   1.00    1.40    --  111.00 111.00-180.00   44
 16  ω    104.00 178.00   1.00    1.40    --  111.00 111.00-120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0248522000
_diffrn_orient_matrix_UB_12      -0.0474044000
_diffrn_orient_matrix_UB_13      0.0440429000
_diffrn_orient_matrix_UB_21      0.0631173000
_diffrn_orient_matrix_UB_22      0.0182452000
_diffrn_orient_matrix_UB_23      0.1147003000
_diffrn_orient_matrix_UB_31      -0.1127382000
_diffrn_orient_matrix_UB_32      -0.0001906000
_diffrn_orient_matrix_UB_33      0.0173766000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9595
_reflns_number_total             9982
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         9982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+2.8073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0792
_refine_special_details          ?
_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, All O(H) groups
2.a Rotating group:
 O9(H9A)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C13(H13), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C34(H34), C36(H36), C39(H39), C40(H40),
 C42(H42), C43(H43), C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.75805(2) 0.38345(2) 0.83511(2) 0.01539(5) Uani 1 1 d . . . . .
Ag2 Ag 0.65641(2) 0.39601(2) 0.60107(2) 0.01562(5) Uani 1 1 d . . . . .
C1 C 0.65327(18) 0.28815(7) 0.81148(16) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.77054(19) 0.27734(8) 0.86439(17) 0.0171(4) Uani 1 1 d . . . . .
H2 H 0.8251 0.2996 0.8859 0.021 Uiso 1 1 calc R . . . .
C3 C 0.8034(2) 0.23402(8) 0.88380(17) 0.0201(4) Uani 1 1 d . . . . .
H3 H 0.8803 0.2272 0.9196 0.024 Uiso 1 1 calc R . . . .
C4 C 0.7223(2) 0.19965(8) 0.85029(18) 0.0201(4) Uani 1 1 d . . . . .
H4 H 0.7460 0.1705 0.8641 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6084(2) 0.20919(8) 0.79738(18) 0.0192(4) Uani 1 1 d . . . . .
H5 H 0.5554 0.1864 0.7744 0.023 Uiso 1 1 calc R . . . .
C6 C 0.57139(18) 0.25356(8) 0.77764(17) 0.0157(4) Uani 1 1 d . . . . .
C7 C 0.45527(18) 0.26516(8) 0.72585(18) 0.0174(4) Uani 1 1 d . . . . .
H7 H 0.3995 0.2434 0.7013 0.021 Uiso 1 1 calc R . . . .
C8 C 0.42546(18) 0.30888(8) 0.71213(17) 0.0166(4) Uani 1 1 d . . . . .
H8 H 0.3492 0.3170 0.6793 0.020 Uiso 1 1 calc R . . . .
C9 C 0.51183(18) 0.34145(7) 0.74841(16) 0.0143(4) Uani 1 1 d . . . . .
C10 C 0.47874(18) 0.38889(8) 0.73524(17) 0.0148(4) Uani 1 1 d . . . . .
C11 C 0.38635(18) 0.40300(8) 0.75813(18) 0.0168(4) Uani 1 1 d . . . . .
H11 H 0.3416 0.3829 0.7765 0.020 Uiso 1 1 calc R . . . .
C12 C 0.36282(18) 0.44791(8) 0.75280(17) 0.0166(4) Uani 1 1 d . . . . .
C13 C 0.42811(18) 0.47687(8) 0.71911(17) 0.0160(4) Uani 1 1 d . . . . .
H13 H 0.4129 0.5070 0.7134 0.019 Uiso 1 1 calc R . . . .
C14 C 0.51611(17) 0.45961(8) 0.69443(16) 0.0149(4) Uani 1 1 d . . . . .
C15 C 0.58720(17) 0.48835(8) 0.65501(16) 0.0157(4) Uani 1 1 d . . . . .
C16 C 0.59744(18) 0.53402(8) 0.67874(18) 0.0181(4) Uani 1 1 d . . . . .
H16 H 0.5578 0.5467 0.7167 0.022 Uiso 1 1 calc R . . . .
C17 C 0.66648(19) 0.55930(8) 0.64497(19) 0.0200(4) Uani 1 1 d . . . . .
H17 H 0.6755 0.5892 0.6615 0.024 Uiso 1 1 calc R . . . .
C18 C 0.72429(19) 0.53979(8) 0.58469(18) 0.0187(4) Uani 1 1 d . . . . .
C19 C 0.7971(2) 0.56349(9) 0.5464(2) 0.0225(5) Uani 1 1 d . . . . .
H19 H 0.8072 0.5937 0.5590 0.027 Uiso 1 1 calc R . . . .
C20 C 0.8527(2) 0.54224(9) 0.4911(2) 0.0244(5) Uani 1 1 d . . . . .
H20 H 0.9001 0.5581 0.4662 0.029 Uiso 1 1 calc R . . . .
C21 C 0.8384(2) 0.49656(9) 0.47158(18) 0.0221(5) Uani 1 1 d . . . . .
H21 H 0.8774 0.4825 0.4349 0.027 Uiso 1 1 calc R . . . .
C22 C 0.76751(18) 0.47258(8) 0.50621(18) 0.0184(4) Uani 1 1 d . . . . .
H22 H 0.7579 0.4425 0.4921 0.022 Uiso 1 1 calc R . . . .
C23 C 0.70896(18) 0.49387(8) 0.56366(17) 0.0160(4) Uani 1 1 d . . . . .
C24 C 0.85547(17) 0.47995(8) 0.87102(17) 0.0155(4) Uani 1 1 d . . . . .
C25 C 0.78184(19) 0.48195(8) 0.92737(17) 0.0187(4) Uani 1 1 d . . . . .
H25 H 0.7425 0.4569 0.9334 0.022 Uiso 1 1 calc R . . . .
C26 C 0.76890(19) 0.52090(9) 0.97283(19) 0.0217(5) Uani 1 1 d . . . . .
H26 H 0.7204 0.5222 1.0095 0.026 Uiso 1 1 calc R . . . .
C27 C 0.8284(2) 0.55919(9) 0.9647(2) 0.0240(5) Uani 1 1 d . . . . .
H27 H 0.8180 0.5855 0.9953 0.029 Uiso 1 1 calc R . . . .
C28 C 0.9013(2) 0.55785(8) 0.91190(19) 0.0217(5) Uani 1 1 d . . . . .
H28 H 0.9407 0.5831 0.9074 0.026 Uiso 1 1 calc R . . . .
C29 C 0.91654(18) 0.51802(8) 0.86416(18) 0.0171(4) Uani 1 1 d . . . . .
C30 C 0.99087(19) 0.51435(8) 0.80835(18) 0.0188(4) Uani 1 1 d . . . . .
H30 H 1.0325 0.5386 0.8021 0.023 Uiso 1 1 calc R . . . .
C31 C 1.00047(18) 0.47488(8) 0.76411(18) 0.0176(4) Uani 1 1 d . . . . .
H31 H 1.0485 0.4721 0.7271 0.021 Uiso 1 1 calc R . . . .
C32 C 0.93701(17) 0.43816(7) 0.77481(17) 0.0147(4) Uani 1 1 d . . . . .
C33 C 0.94873(19) 0.39440(8) 0.72976(17) 0.0159(4) Uani 1 1 d . . . . .
C34 C 1.05363(19) 0.38072(8) 0.73226(18) 0.0179(4) Uani 1 1 d . . . . .
H34 H 1.1163 0.3995 0.7559 0.021 Uiso 1 1 calc R . . . .
C35 C 1.06252(19) 0.33798(8) 0.69827(19) 0.0193(4) Uani 1 1 d . . . . .
C36 C 0.96654(18) 0.31118(8) 0.65979(18) 0.0172(4) Uani 1 1 d . . . . .
H36 H 0.9707 0.2826 0.6368 0.021 Uiso 1 1 calc R . . . .
C37 C 0.86309(17) 0.32851(8) 0.65661(16) 0.0146(4) Uani 1 1 d . . . . .
C38 C 0.75586(18) 0.30231(7) 0.61059(16) 0.0142(4) Uani 1 1 d . . . . .
C39 C 0.75864(18) 0.25563(8) 0.61406(17) 0.0162(4) Uani 1 1 d . . . . .
H39 H 0.8280 0.2409 0.6442 0.019 Uiso 1 1 calc R . . . .
C40 C 0.65888(19) 0.23234(8) 0.57290(18) 0.0176(4) Uani 1 1 d . . . . .
H40 H 0.6598 0.2017 0.5769 0.021 Uiso 1 1 calc R . . . .
C41 C 0.55441(18) 0.25512(8) 0.52424(16) 0.0157(4) Uani 1 1 d . . . . .
C42 C 0.4471(2) 0.23373(9) 0.47716(18) 0.0212(5) Uani 1 1 d . . . . .
H42 H 0.4431 0.2032 0.4804 0.025 Uiso 1 1 calc R . . . .
C43 C 0.3495(2) 0.25759(9) 0.42706(19) 0.0243(5) Uani 1 1 d . . . . .
H43 H 0.2798 0.2431 0.3954 0.029 Uiso 1 1 calc R . . . .
C44 C 0.35383(19) 0.30418(9) 0.42299(19) 0.0235(5) Uani 1 1 d . . . . .
H44 H 0.2871 0.3201 0.3880 0.028 Uiso 1 1 calc R . . . .
C45 C 0.45602(19) 0.32599(8) 0.47035(18) 0.0199(4) Uani 1 1 d . . . . .
H45 H 0.4580 0.3566 0.4685 0.024 Uiso 1 1 calc R . . . .
C46 C 0.55814(18) 0.30194(8) 0.52187(16) 0.0152(4) Uani 1 1 d . . . . .
N1 N 0.62206(15) 0.33169(6) 0.79599(14) 0.0141(3) Uani 1 1 d . . . . .
N2 N 0.54273(15) 0.41629(7) 0.70349(14) 0.0151(3) Uani 1 1 d . . . . .
N3 N 0.64062(15) 0.46894(7) 0.59947(14) 0.0153(3) Uani 1 1 d . . . . .
N4 N 0.86646(15) 0.44050(6) 0.82605(14) 0.0142(3) Uani 1 1 d . . . . .
N5 N 0.85450(15) 0.36916(7) 0.69205(14) 0.0146(3) Uani 1 1 d . . . . .
N6 N 0.65888(15) 0.32474(6) 0.56673(14) 0.0143(3) Uani 1 1 d . . . . .
O1 O 0.27702(14) 0.46149(6) 0.78014(14) 0.0206(3) Uani 1 1 d . . . . .
H1 H 0.2786 0.4884 0.7853 0.031 Uiso 1 1 calc GR . . . .
O2 O 1.16588(14) 0.32428(6) 0.70414(17) 0.0278(4) Uani 1 1 d . . . . .
H2A H 1.1622 0.2982 0.6869 0.042 Uiso 1 1 calc GR . . . .
O9 O 0.85507(15) 0.37258(7) 1.03837(14) 0.0255(4) Uani 1 1 d . . . . .
H9A H 0.8071 0.3776 1.0684 0.038 Uiso 1 1 d GR . . . .
C48 C 1.1097(2) 0.18863(9) 0.4908(2) 0.0236(5) Uani 1 1 d . . . . .
F4 F 1.21170(14) 0.17711(6) 0.49268(15) 0.0347(4) Uani 1 1 d . . . . .
F5 F 1.07434(15) 0.22415(6) 0.42747(14) 0.0364(4) Uani 1 1 d . . . . .
F6 F 1.03681(13) 0.15597(6) 0.44539(12) 0.0293(3) Uani 1 1 d . . . . .
O6 O 1.16605(16) 0.16077(7) 0.68626(14) 0.0285(4) Uani 1 1 d . . . . .
O7 O 0.99580(14) 0.20611(6) 0.60658(14) 0.0217(3) Uani 1 1 d . . . . .
O8 O 1.18337(15) 0.23949(6) 0.65786(17) 0.0305(4) Uani 1 1 d . . . . .
S2 S 1.11515(4) 0.19969(2) 0.62612(4) 0.01938(11) Uani 1 1 d . . . . .
C47 C 0.4454(2) 0.57880(11) 0.9372(2) 0.0297(5) Uani 1 1 d . . . . .
F1 F 0.41139(15) 0.57718(8) 1.01857(13) 0.0466(5) Uani 1 1 d . . . . .
F2 F 0.52030(16) 0.61158(8) 0.95689(17) 0.0487(5) Uani 1 1 d . . . . .
F3 F 0.49961(16) 0.54129(8) 0.93626(17) 0.0506(5) Uani 1 1 d . . . . .
O3 O 0.25550(14) 0.54774(6) 0.80250(15) 0.0249(4) Uani 1 1 d . . . . .
O4 O 0.27232(17) 0.62686(6) 0.82800(15) 0.0277(4) Uani 1 1 d . . . . .
O5 O 0.37492(17) 0.58954(7) 0.73151(15) 0.0283(4) Uani 1 1 d . . . . .
S1 S 0.32389(5) 0.58682(2) 0.80962(4) 0.01912(11) Uani 1 1 d . . . . .
C49 C 0.0096(3) 0.65668(12) 0.6769(3) 0.0397(7) Uani 1 1 d . . . . .
H49A H -0.0511 0.6765 0.6375 0.059 Uiso 1 1 calc GR . . . .
H49B H 0.0735 0.6733 0.7249 0.059 Uiso 1 1 calc GR . . . .
H49C H -0.0161 0.6367 0.7179 0.059 Uiso 1 1 calc GR . . . .
C50 C 0.0440(2) 0.63180(10) 0.6017(2) 0.0302(6) Uani 1 1 d . . . . .
N7 N 0.0730(2) 0.61309(10) 0.5435(2) 0.0370(6) Uani 1 1 d . . . . .
H9B H 0.891(4) 0.3477(16) 1.061(3) 0.051(12) 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
Ag1 Ag2 2.9305(2) . ?
Ag1 N1 2.2415(18) . ?
Ag1 N4 2.2454(18) . ?
Ag1 O9 2.5498(18) . ?
Ag2 N2 2.4351(18) . ?
Ag2 N3 2.221(2) . ?
Ag2 N5 2.4716(18) . ?
Ag2 N6 2.213(2) . ?
C1 C2 1.419(3) . ?
C1 C6 1.422(3) . ?
C1 N1 1.371(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.412(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.416(3) . ?
C6 C7 1.410(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.416(3) . ?
C9 C10 1.490(3) . ?
C9 N1 1.328(3) . ?
C10 C11 1.393(3) . ?
C10 N2 1.345(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(3) . ?
C12 C13 1.400(3) . ?
C12 O1 1.345(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(3) . ?
C14 C15 1.495(3) . ?
C14 N2 1.350(3) . ?
C15 C16 1.416(3) . ?
C15 N3 1.328(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.420(3) . ?
C18 C19 1.418(3) . ?
C18 C23 1.420(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.409(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.421(3) . ?
C23 N3 1.374(3) . ?
C24 C25 1.418(3) . ?
C24 C29 1.415(3) . ?
C24 N4 1.373(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.414(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.417(3) . ?
C29 C30 1.423(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.364(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.415(3) . ?
C32 C33 1.491(3) . ?
C32 N4 1.330(3) . ?
C33 C34 1.385(3) . ?
C33 N5 1.344(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(3) . ?
C35 C36 1.388(3) . ?
C35 O2 1.352(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.402(3) . ?
C37 C38 1.489(3) . ?
C37 N5 1.342(3) . ?
C38 C39 1.417(3) . ?
C38 N6 1.329(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.367(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.412(3) . ?
C41 C42 1.419(3) . ?
C41 C46 1.422(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.367(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.416(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.374(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.414(3) . ?
C46 N6 1.372(3) . ?
O1 H1 0.8200 . ?
O2 H2A 0.8200 . ?
O9 H9A 0.8671 . ?
O9 H9B 0.87(5) . ?
C48 F4 1.334(3) . ?
C48 F5 1.339(3) . ?
C48 F6 1.332(3) . ?
C48 S2 1.828(3) . ?
O6 S2 1.436(2) . ?
O7 S2 1.4495(16) . ?
O8 S2 1.4506(19) . ?
C47 F1 1.328(3) . ?
C47 F2 1.330(3) . ?
C47 F3 1.333(4) . ?
C47 S1 1.826(3) . ?
O3 S1 1.4512(19) . ?
O4 S1 1.4468(19) . ?
O5 S1 1.4383(17) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 C50 1.461(4) . ?
C50 N7 1.140(4) . ?

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
N1 Ag1 Ag2 82.03(5) . . ?
N1 Ag1 N4 163.94(6) . . ?
N1 Ag1 O9 99.69(6) . . ?
N4 Ag1 Ag2 82.19(5) . . ?
N4 Ag1 O9 96.17(6) . . ?
O9 Ag1 Ag2 177.50(4) . . ?
N2 Ag2 Ag1 62.18(4) . . ?
N2 Ag2 N5 121.19(6) . . ?
N3 Ag2 Ag1 98.06(5) . . ?
N3 Ag2 N2 71.48(7) . . ?
N3 Ag2 N5 113.82(7) . . ?
N5 Ag2 Ag1 59.08(4) . . ?
N6 Ag2 Ag1 93.55(5) . . ?
N6 Ag2 N2 115.16(6) . . ?
N6 Ag2 N3 168.37(6) . . ?
N6 Ag2 N5 71.78(7) . . ?
C2 C1 C6 119.1(2) . . ?
N1 C1 C2 119.0(2) . . ?
N1 C1 C6 121.94(19) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.5(2) . . ?
C7 C6 C1 118.0(2) . . ?
C7 C6 C5 122.5(2) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 119.17(19) . . ?
N1 C9 C8 122.9(2) . . ?
N1 C9 C10 118.0(2) . . ?
C11 C10 C9 119.6(2) . . ?
N2 C10 C9 117.18(19) . . ?
N2 C10 C11 123.2(2) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.2(2) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 C13 119.2(2) . . ?
O1 C12 C11 117.8(2) . . ?
O1 C12 C13 122.9(2) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.5(2) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 C15 121.4(2) . . ?
N2 C14 C13 122.8(2) . . ?
N2 C14 C15 115.74(18) . . ?
C16 C15 C14 120.35(19) . . ?
N3 C15 C14 117.1(2) . . ?
N3 C15 C16 122.6(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.1(2) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 123.6(2) . . ?
C19 C18 C23 118.9(2) . . ?
C23 C18 C17 117.5(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 119.6(2) . . ?
N3 C23 C18 121.8(2) . . ?
N3 C23 C22 118.6(2) . . ?
C29 C24 C25 119.6(2) . . ?
N4 C24 C25 118.4(2) . . ?
N4 C24 C29 121.98(19) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 119.4(2) . . ?
C24 C29 C30 117.7(2) . . ?
C28 C29 C30 122.9(2) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(2) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 120.49(19) . . ?
N4 C32 C31 122.5(2) . . ?
N4 C32 C33 116.98(19) . . ?
C34 C33 C32 120.3(2) . . ?
N5 C33 C32 116.42(19) . . ?
N5 C33 C34 123.2(2) . . ?
C33 C34 H34 120.9 . . ?
C33 C34 C35 118.1(2) . . ?
C35 C34 H34 120.9 . . ?
C36 C35 C34 119.7(2) . . ?
O2 C35 C34 117.9(2) . . ?
O2 C35 C36 122.4(2) . . ?
C35 C36 H36 121.0 . . ?
C35 C36 C37 118.1(2) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 C38 120.6(2) . . ?
N5 C37 C36 122.6(2) . . ?
N5 C37 C38 116.76(18) . . ?
C39 C38 C37 120.84(19) . . ?
N6 C38 C37 116.9(2) . . ?
N6 C38 C39 122.2(2) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.7(2) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.5(2) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 123.5(2) . . ?
C40 C41 C46 117.7(2) . . ?
C42 C41 C46 118.8(2) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(2) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(2) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 119.6(2) . . ?
N6 C46 C41 121.8(2) . . ?
N6 C46 C45 118.6(2) . . ?
C1 N1 Ag1 119.18(14) . . ?
C9 N1 Ag1 122.03(15) . . ?
C9 N1 C1 118.46(19) . . ?
C10 N2 Ag2 126.23(15) . . ?
C10 N2 C14 117.94(18) . . ?
C14 N2 Ag2 112.21(13) . . ?
C15 N3 Ag2 120.01(15) . . ?
C15 N3 C23 119.1(2) . . ?
C23 N3 Ag2 118.97(14) . . ?
C24 N4 Ag1 118.52(14) . . ?
C32 N4 Ag1 122.67(15) . . ?
C32 N4 C24 118.74(19) . . ?
C33 N5 Ag2 125.92(15) . . ?
C37 N5 Ag2 109.55(13) . . ?
C37 N5 C33 118.27(18) . . ?
C38 N6 Ag2 119.56(15) . . ?
C38 N6 C46 118.9(2) . . ?
C46 N6 Ag2 119.83(15) . . ?
C12 O1 H1 109.5 . . ?
C35 O2 H2A 109.5 . . ?
Ag1 O9 H9A 110.2 . . ?
Ag1 O9 H9B 117(3) . . ?
H9A O9 H9B 111.2 . . ?
F4 C48 F5 107.8(2) . . ?
F4 C48 S2 111.76(18) . . ?
F5 C48 S2 111.17(18) . . ?
F6 C48 F4 108.2(2) . . ?
F6 C48 F5 107.7(2) . . ?
F6 C48 S2 110.12(16) . . ?
O6 S2 C48 104.22(11) . . ?
O6 S2 O7 115.04(11) . . ?
O6 S2 O8 115.55(12) . . ?
O7 S2 C48 102.33(11) . . ?
O7 S2 O8 113.94(11) . . ?
O8 S2 C48 103.45(12) . . ?
F1 C47 F2 107.6(2) . . ?
F1 C47 F3 108.2(3) . . ?
F1 C47 S1 110.71(18) . . ?
F2 C47 F3 107.9(2) . . ?
F2 C47 S1 111.5(2) . . ?
F3 C47 S1 110.9(2) . . ?
O3 S1 C47 102.68(13) . . ?
O4 S1 C47 102.98(13) . . ?
O4 S1 O3 113.37(11) . . ?
O5 S1 C47 103.82(12) . . ?
O5 S1 O3 115.37(11) . . ?
O5 S1 O4 116.18(12) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
N7 C50 C49 178.3(3) . . ?

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
C1 C2 C3 C4 1.0(3) . . . . ?
C1 C6 C7 C8 -1.4(3) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C1 C6 C7 179.59(18) . . . . ?
C2 C1 N1 Ag1 7.9(2) . . . . ?
C2 C1 N1 C9 -178.60(18) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C6 C7 -178.5(2) . . . . ?
C5 C6 C7 C8 178.2(2) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
C6 C1 N1 Ag1 -173.16(14) . . . . ?
C6 C1 N1 C9 0.4(3) . . . . ?
C6 C7 C8 C9 1.1(3) . . . . ?
C7 C8 C9 C10 -178.79(19) . . . . ?
C7 C8 C9 N1 -0.1(3) . . . . ?
C8 C9 C10 C11 42.7(3) . . . . ?
C8 C9 C10 N2 -138.7(2) . . . . ?
C8 C9 N1 Ag1 172.69(15) . . . . ?
C8 C9 N1 C1 -0.6(3) . . . . ?
C9 C10 C11 C12 175.30(19) . . . . ?
C9 C10 N2 Ag2 25.3(3) . . . . ?
C9 C10 N2 C14 -177.96(18) . . . . ?
C10 C9 N1 Ag1 -8.6(2) . . . . ?
C10 C9 N1 C1 178.05(18) . . . . ?
C10 C11 C12 C13 3.5(3) . . . . ?
C10 C11 C12 O1 -176.8(2) . . . . ?
C11 C10 N2 Ag2 -156.21(17) . . . . ?
C11 C10 N2 C14 0.6(3) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C12 C13 C14 C15 178.26(19) . . . . ?
C12 C13 C14 N2 -1.3(3) . . . . ?
C13 C14 C15 C16 23.7(3) . . . . ?
C13 C14 C15 N3 -157.5(2) . . . . ?
C13 C14 N2 Ag2 161.65(17) . . . . ?
C13 C14 N2 C10 1.7(3) . . . . ?
C14 C15 C16 C17 177.6(2) . . . . ?
C14 C15 N3 Ag2 -14.4(2) . . . . ?
C14 C15 N3 C23 -178.57(18) . . . . ?
C15 C14 N2 Ag2 -17.9(2) . . . . ?
C15 C14 N2 C10 -177.85(18) . . . . ?
C15 C16 C17 C18 1.6(3) . . . . ?
C16 C15 N3 Ag2 164.42(16) . . . . ?
C16 C15 N3 C23 0.2(3) . . . . ?
C16 C17 C18 C19 179.9(2) . . . . ?
C16 C17 C18 C23 -1.2(3) . . . . ?
C17 C18 C19 C20 178.3(2) . . . . ?
C17 C18 C23 C22 -178.3(2) . . . . ?
C17 C18 C23 N3 0.3(3) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C18 C23 N3 Ag2 -164.16(16) . . . . ?
C18 C23 N3 C15 0.2(3) . . . . ?
C19 C18 C23 C22 0.8(3) . . . . ?
C19 C18 C23 N3 179.3(2) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C18 0.0(3) . . . . ?
C21 C22 C23 N3 -178.6(2) . . . . ?
C22 C23 N3 Ag2 14.4(2) . . . . ?
C22 C23 N3 C15 178.74(19) . . . . ?
C23 C18 C19 C20 -0.7(3) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C24 C29 C30 C31 0.0(3) . . . . ?
C25 C24 C29 C28 -1.3(3) . . . . ?
C25 C24 C29 C30 179.0(2) . . . . ?
C25 C24 N4 Ag1 4.2(3) . . . . ?
C25 C24 N4 C32 -178.75(19) . . . . ?
C25 C26 C27 C28 -0.7(4) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?
C27 C28 C29 C24 0.4(3) . . . . ?
C27 C28 C29 C30 -179.9(2) . . . . ?
C28 C29 C30 C31 -179.7(2) . . . . ?
C29 C24 C25 C26 1.2(3) . . . . ?
C29 C24 N4 Ag1 -176.88(15) . . . . ?
C29 C24 N4 C32 0.2(3) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C30 C31 C32 C33 -178.3(2) . . . . ?
C30 C31 C32 N4 0.6(3) . . . . ?
C31 C32 C33 C34 36.2(3) . . . . ?
C31 C32 C33 N5 -146.6(2) . . . . ?
C31 C32 N4 Ag1 176.39(15) . . . . ?
C31 C32 N4 C24 -0.5(3) . . . . ?
C32 C33 C34 C35 174.2(2) . . . . ?
C32 C33 N5 Ag2 34.6(3) . . . . ?
C32 C33 N5 C37 -176.17(18) . . . . ?
C33 C32 N4 Ag1 -4.7(3) . . . . ?
C33 C32 N4 C24 178.40(18) . . . . ?
C33 C34 C35 C36 2.2(3) . . . . ?
C33 C34 C35 O2 -177.9(2) . . . . ?
C34 C33 N5 Ag2 -148.19(18) . . . . ?
C34 C33 N5 C37 1.0(3) . . . . ?
C34 C35 C36 C37 0.0(3) . . . . ?
C35 C36 C37 C38 176.6(2) . . . . ?
C35 C36 C37 N5 -2.0(3) . . . . ?
C36 C37 C38 C39 28.8(3) . . . . ?
C36 C37 C38 N6 -151.2(2) . . . . ?
C36 C37 N5 Ag2 155.39(17) . . . . ?
C36 C37 N5 C33 1.5(3) . . . . ?
C37 C38 C39 C40 178.89(19) . . . . ?
C37 C38 N6 Ag2 -15.7(2) . . . . ?
C37 C38 N6 C46 179.01(17) . . . . ?
C38 C37 N5 Ag2 -23.3(2) . . . . ?
C38 C37 N5 C33 -177.16(18) . . . . ?
C38 C39 C40 C41 2.0(3) . . . . ?
C39 C38 N6 Ag2 164.28(15) . . . . ?
C39 C38 N6 C46 -1.0(3) . . . . ?
C39 C40 C41 C42 178.5(2) . . . . ?
C39 C40 C41 C46 -0.9(3) . . . . ?
C40 C41 C42 C43 -177.1(2) . . . . ?
C40 C41 C46 C45 177.63(19) . . . . ?
C40 C41 C46 N6 -1.2(3) . . . . ?
C41 C42 C43 C44 -1.1(3) . . . . ?
C41 C46 N6 Ag2 -163.08(15) . . . . ?
C41 C46 N6 C38 2.1(3) . . . . ?
C42 C41 C46 C45 -1.8(3) . . . . ?
C42 C41 C46 N6 179.40(18) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C43 C44 C45 C46 1.2(3) . . . . ?
C44 C45 C46 C41 0.1(3) . . . . ?
C44 C45 C46 N6 178.9(2) . . . . ?
C45 C46 N6 Ag2 18.1(2) . . . . ?
C45 C46 N6 C38 -176.70(18) . . . . ?
C46 C41 C42 C43 2.3(3) . . . . ?
N1 C1 C2 C3 177.95(19) . . . . ?
N1 C1 C6 C5 -178.95(19) . . . . ?
N1 C1 C6 C7 0.6(3) . . . . ?
N1 C9 C10 C11 -136.0(2) . . . . ?
N1 C9 C10 N2 42.6(3) . . . . ?
N2 C10 C11 C12 -3.2(3) . . . . ?
N2 C14 C15 C16 -156.7(2) . . . . ?
N2 C14 C15 N3 22.1(3) . . . . ?
N3 C15 C16 C17 -1.1(3) . . . . ?
N4 C24 C25 C26 -179.8(2) . . . . ?
N4 C24 C29 C28 179.8(2) . . . . ?
N4 C24 C29 C30 0.1(3) . . . . ?
N4 C32 C33 C34 -142.8(2) . . . . ?
N4 C32 C33 N5 34.5(3) . . . . ?
N5 C33 C34 C35 -2.9(3) . . . . ?
N5 C37 C38 C39 -152.5(2) . . . . ?
N5 C37 C38 N6 27.5(3) . . . . ?
N6 C38 C39 C40 -1.1(3) . . . . ?
O1 C12 C13 C14 178.9(2) . . . . ?
O2 C35 C36 C37 -179.8(2) . . . . ?
F4 C48 S2 O6 -53.3(2) . . . . ?
F4 C48 S2 O7 -173.43(18) . . . . ?
F4 C48 S2 O8 67.9(2) . . . . ?
F5 C48 S2 O6 -173.76(17) . . . . ?
F5 C48 S2 O7 66.09(19) . . . . ?
F5 C48 S2 O8 -52.55(19) . . . . ?
F6 C48 S2 O6 66.97(19) . . . . ?
F6 C48 S2 O7 -53.2(2) . . . . ?
F6 C48 S2 O8 -171.83(17) . . . . ?
F1 C47 S1 O3 -61.6(2) . . . . ?
F1 C47 S1 O4 56.3(2) . . . . ?
F1 C47 S1 O5 177.9(2) . . . . ?
F2 C47 S1 O3 178.7(2) . . . . ?
F2 C47 S1 O4 -63.4(2) . . . . ?
F2 C47 S1 O5 58.2(2) . . . . ?
F3 C47 S1 O3 58.4(2) . . . . ?
F3 C47 S1 O4 176.42(19) . . . . ?
F3 C47 S1 O5 -62.1(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2017-07-20
_olex2_exptl_crystal_mounting_method 
'mounted on a Mitegen loop using Paratone-N oil'
_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 1.660
_oxdiff_exptl_absorpt_empirical_full_min 0.628
####################################################################### 
# 
# 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_mc184
_database_code_depnum_ccdc_archive 'CCDC 1572597'
_audit_update_record             
;
2017-09-04 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
_audit_creation_date             2017-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H15 N3 O)'
_chemical_formula_sum            'C46 H30 N6 O2'
_chemical_formula_weight         698.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C188 H120 N20 O8'
_chemical_oxdiff_usercomment     CF1032
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.2068(4)
_cell_length_b                   6.07880(19)
_cell_length_c                   30.4579(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.629(3)
_cell_angle_gamma                90
_cell_volume                     3341.12(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8294
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1020
_cell_measurement_theta_min      2.6480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 0 0 0.0143
12 0 0 0.0143
0 -4 0 0.2253
0 4 0 0.2253
1 -1 -20 0.0126
-1 1 20 0.0126

_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.025
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
-11.9685 0.0347 -0.0195 -0.0988 -0.0370 1.0160
11.9685 -0.0347 0.0195 0.0988 0.0370 -1.0160
-0.0381 -4.0100 0.0811 0.9739 0.2727 0.0981
0.0381 4.0100 -0.0811 -0.9739 -0.2727 -0.0981
1.0414 -0.9743 -19.9857 0.5030 -0.9109 0.0608
-1.0414 0.9743 19.9857 -0.5030 0.9109 -0.0608

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            28071
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.683
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2303
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  28.00   1.00   15.00    --  -41.77  57.00  90.00   95
  2  ω   -112.00 -16.00   1.00   15.00    --  -41.77 -57.00 -60.00   96
  3  ω     25.00  73.00   1.00   15.00    --   41.77 -77.00 -60.00   48
  4  ω     69.00  96.00   1.00   15.00    --   41.77-125.00  90.00   27
  5  ω     32.00  68.00   1.00   60.00    --  111.00 -94.00-150.00   36
  6  ω     87.00 178.00   1.00   60.00    --  111.00  30.00  60.00   91
  7  ω     78.00 135.00   1.00   60.00    --  111.00 -45.00-120.00   57
  8  ω     54.00  91.00   1.00   60.00    --  111.00 -94.00 -90.00   37
  9  ω     82.00 115.00   1.00   60.00    --  111.00-111.00 120.00   33
 10  ω    101.00 175.00   1.00   60.00    --  111.00 111.00-120.00   74
 11  ω     56.00 116.00   1.00   60.00    --  111.00-111.00-120.00   60
 12  ω     70.00  95.00   1.00   60.00    --  111.00 178.00  90.00   25
 13  ω    112.00 145.00   1.00   60.00    --  111.00 178.00  90.00   33
 14  ω     78.00 142.00   1.00   60.00    --  111.00 178.00-180.00   64
 15  ω     40.00  73.00   1.00   60.00    --  111.00 -45.00-120.00   33
 16  ω    102.00 149.00   1.00   60.00    --  111.00 111.00  30.00   47
 17  ω     59.00 146.00   1.00   60.00    --  111.00 178.00 150.00   87
 18  ω    -31.00  60.00   1.00   15.00    --   41.77 -38.00 150.00   91
 19  ω     10.00 116.00   1.00   15.00    --   41.77  77.00 120.00  106
 20  ω     15.00 112.00   1.00   15.00    --   41.77  57.00  60.00   97
 21  ω      1.00  82.00   1.00   15.00    --   41.77 -99.00 -90.00   81
 22  ω     10.00 116.00   1.00   15.00    --   41.77  77.00 -60.00  106
 23  ω     10.00  88.00   1.00   15.00    --   41.77  77.00-180.00   78
 24  ω     15.00 112.00   1.00   15.00    --   41.77  57.00-120.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0075747000
_diffrn_orient_matrix_UB_12      -0.2432064000
_diffrn_orient_matrix_UB_13      -0.0129191000
_diffrn_orient_matrix_UB_21      0.0028205000
_diffrn_orient_matrix_UB_22      -0.0670522000
_diffrn_orient_matrix_UB_23      0.0489935000
_diffrn_orient_matrix_UB_31      -0.0849455000
_diffrn_orient_matrix_UB_32      -0.0237824000
_diffrn_orient_matrix_UB_33      -0.0063113000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5305
_reflns_number_total             6938
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.049
_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)+(0.0550P)²+1.3951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1408
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C13(H13), C16(H16),
  C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), N2(H2), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C5BA(H5BA), C7B(H7B), C8B(H8B), C11B(H11B), C13B(H13B),
 C16B(H16B), C18B(H18B), C19B(H19B), C20B(H20B), C21B(H21B)
2.b Idealised tetrahedral OH refined as rotating group:
 O1B(H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.87604(11) 1.2064(4) 0.35724(7) 0.0275(4) Uani 1 1 d . . . . .
C2 C 0.82991(12) 1.2827(4) 0.31934(7) 0.0319(5) Uani 1 1 d . . . . .
H2A H 0.7883 1.2022 0.3079 0.038 Uiso 1 1 calc R . . . .
C3 C 0.84642(13) 1.4752(4) 0.29948(7) 0.0365(5) Uani 1 1 d . . . . .
H3 H 0.8155 1.5264 0.2749 0.044 Uiso 1 1 calc R . . . .
C4 C 0.91011(13) 1.5961(4) 0.31615(8) 0.0368(5) Uani 1 1 d . . . . .
H4 H 0.9207 1.7266 0.3023 0.044 Uiso 1 1 calc R . . . .
C5 C 0.95640(12) 1.5250(4) 0.35206(8) 0.0338(5) Uani 1 1 d . . . . .
H5 H 0.9987 1.6053 0.3622 0.041 Uiso 1 1 calc R . . . .
C6 C 0.94036(11) 1.3297(4) 0.37392(7) 0.0285(4) Uani 1 1 d . . . . .
C7 C 0.98428(11) 1.2496(4) 0.41242(7) 0.0299(4) Uani 1 1 d . . . . .
H7 H 1.0267 1.3255 0.4243 0.036 Uiso 1 1 calc R . . . .
C8 C 0.96428(10) 1.0602(4) 0.43217(7) 0.0284(4) Uani 1 1 d . . . . .
H8 H 0.9931 1.0045 0.4572 0.034 Uiso 1 1 calc R . . . .
C9 C 0.89874(10) 0.9513(3) 0.41355(7) 0.0245(4) Uani 1 1 d . . . . .
C10 C 0.87206(10) 0.7489(3) 0.43378(6) 0.0241(4) Uani 1 1 d . . . . .
C11 C 0.90416(10) 0.6465(4) 0.47129(7) 0.0271(4) Uani 1 1 d . . . . .
H11 H 0.9472 0.7050 0.4868 0.033 Uiso 1 1 calc R . . . .
C12 C 0.87290(10) 0.4502(4) 0.48733(7) 0.0276(4) Uani 1 1 d . . . . .
C13 C 0.80754(10) 0.3676(4) 0.46046(7) 0.0263(4) Uani 1 1 d . . . . .
H13 H 0.7850 0.2401 0.4690 0.032 Uiso 1 1 calc R . . . .
C14 C 0.77822(10) 0.4737(3) 0.42270(7) 0.0247(4) Uani 1 1 d . . . . .
C15 C 0.71371(10) 0.3997(3) 0.39112(6) 0.0240(4) Uani 1 1 d . . . . .
C16 C 0.68349(10) 0.1878(4) 0.39408(7) 0.0274(4) Uani 1 1 d . . . . .
H16 H 0.7032 0.0909 0.4162 0.033 Uiso 1 1 calc R . . . .
C17 C 0.62460(11) 0.1271(4) 0.36380(7) 0.0292(4) Uani 1 1 d . . . . .
H17 H 0.6034 -0.0113 0.3654 0.035 Uiso 1 1 calc R . . . .
C18 C 0.59619(10) 0.2749(4) 0.33019(7) 0.0267(4) Uani 1 1 d . . . . .
C19 C 0.53449(11) 0.2283(4) 0.29805(7) 0.0303(5) Uani 1 1 d . . . . .
H19 H 0.5100 0.0945 0.2989 0.036 Uiso 1 1 calc R . . . .
C20 C 0.51087(11) 0.3778(4) 0.26604(7) 0.0315(5) Uani 1 1 d . . . . .
H20 H 0.4699 0.3456 0.2454 0.038 Uiso 1 1 calc R . . . .
C21 C 0.54764(11) 0.5810(4) 0.26365(7) 0.0308(5) Uani 1 1 d . . . . .
H21 H 0.5315 0.6803 0.2412 0.037 Uiso 1 1 calc R . . . .
C22 C 0.60715(11) 0.6320(4) 0.29447(7) 0.0288(4) Uani 1 1 d . . . . .
H22 H 0.6313 0.7660 0.2928 0.035 Uiso 1 1 calc R . . . .
C23 C 0.63188(10) 0.4819(4) 0.32871(6) 0.0251(4) Uani 1 1 d . . . . .
N1 N 0.85632(9) 1.0196(3) 0.37754(6) 0.0256(4) Uani 1 1 d . . . . .
N2 N 0.80943(8) 0.6629(3) 0.41066(5) 0.0251(4) Uani 1 1 d . . . . .
H2 H 0.7889 0.7313 0.3875 0.030 Uiso 1 1 calc R . . . .
N3 N 0.69010(8) 0.5425(3) 0.35957(5) 0.0251(4) Uani 1 1 d . . . . .
O1 O 0.90243(8) 0.3529(3) 0.52189(5) 0.0346(4) Uani 1 1 d . . . . .
C1B C 0.63166(10) -0.4028(4) 0.48626(7) 0.0269(4) Uani 1 1 d . . . . .
C2B C 0.59749(11) -0.2775(4) 0.45036(7) 0.0319(5) Uani 1 1 d . . . . .
H2B H 0.6145 -0.1362 0.4458 0.038 Uiso 1 1 calc R . . . .
C3B C 0.53988(11) -0.3606(4) 0.42221(8) 0.0358(5) Uani 1 1 d . . . . .
H3B H 0.5185 -0.2764 0.3984 0.043 Uiso 1 1 calc R . . . .
C4B C 0.51218(11) -0.5734(4) 0.42881(7) 0.0350(5) Uani 1 1 d . . . . .
H4B H 0.4721 -0.6277 0.4097 0.042 Uiso 1 1 calc R . . . .
C5B C 0.54428(11) -0.6991(4) 0.46319(7) 0.0314(5) Uani 1 1 d . . . . .
H5B H 0.5259 -0.8389 0.4676 0.038 Uiso 1 1 calc R . . . .
C5BA C 0.81714(10) -0.6418(3) 0.70035(7) 0.0263(4) Uani 1 1 d . . . . .
H5BA H 0.8015 -0.7241 0.6751 0.032 Uiso 1 1 calc R . . . .
C6B C 0.60554(11) -0.6181(4) 0.49235(7) 0.0274(4) Uani 1 1 d . . . . .
C7B C 0.64316(11) -0.7430(4) 0.52747(7) 0.0299(4) Uani 1 1 d . . . . .
H7B H 0.6296 -0.8882 0.5317 0.036 Uiso 1 1 calc R . . . .
C8B C 0.69947(11) -0.6486(4) 0.55504(7) 0.0296(4) Uani 1 1 d . . . . .
H8B H 0.7245 -0.7286 0.5784 0.036 Uiso 1 1 calc R . . . .
C9B C 0.71958(10) -0.4272(3) 0.54783(6) 0.0256(4) Uani 1 1 d . . . . .
C10B C 0.77661(10) -0.3182(4) 0.58034(7) 0.0268(4) Uani 1 1 d . . . . .
C11B C 0.81083(10) -0.1236(4) 0.57020(7) 0.0269(4) Uani 1 1 d . . . . .
H11B H 0.8019 -0.0630 0.5420 0.032 Uiso 1 1 calc R . . . .
C12B C 0.85899(10) -0.0218(4) 0.60354(7) 0.0274(4) Uani 1 1 d . . . . .
C13B C 0.87123(10) -0.1209(4) 0.64514(7) 0.0277(4) Uani 1 1 d . . . . .
H13B H 0.9031 -0.0567 0.6680 0.033 Uiso 1 1 calc R . . . .
C14B C 0.83524(10) -0.3160(3) 0.65203(7) 0.0259(4) Uani 1 1 d . . . . .
C15B C 0.84121(10) -0.4217(4) 0.69645(7) 0.0257(4) Uani 1 1 d . . . . .
C16B C 0.81698(10) -0.7321(4) 0.74120(7) 0.0271(4) Uani 1 1 d . . . . .
H16B H 0.8024 -0.8775 0.7441 0.033 Uiso 1 1 calc R . . . .
C17B C 0.83929(9) -0.6022(4) 0.77925(7) 0.0248(4) Uani 1 1 d . . . . .
C18B C 0.83533(10) -0.6740(4) 0.82302(7) 0.0275(4) Uani 1 1 d . . . . .
H18B H 0.8195 -0.8164 0.8278 0.033 Uiso 1 1 calc R . . . .
C19B C 0.85425(10) -0.5386(4) 0.85815(7) 0.0301(5) Uani 1 1 d . . . . .
H19B H 0.8506 -0.5874 0.8867 0.036 Uiso 1 1 calc R . . . .
C20B C 0.87953(10) -0.3230(4) 0.85109(7) 0.0302(5) Uani 1 1 d . . . . .
H20B H 0.8919 -0.2300 0.8752 0.036 Uiso 1 1 calc R . . . .
C21B C 0.88601(10) -0.2496(4) 0.80955(7) 0.0261(4) Uani 1 1 d . . . . .
H21B H 0.9046 -0.1095 0.8056 0.031 Uiso 1 1 calc R . . . .
C22B C 0.86470(10) -0.3849(4) 0.77233(7) 0.0254(4) Uani 1 1 d . . . . .
N1B N 0.68804(9) -0.3081(3) 0.51437(5) 0.0273(4) Uani 1 1 d . . . . .
N2B N 0.78844(9) -0.4163(3) 0.62009(5) 0.0260(4) Uani 1 1 d . . . . .
N3B N 0.86622(8) -0.2981(3) 0.73095(6) 0.0261(4) Uani 1 1 d . . . . .
O1B O 0.89411(8) 0.1687(3) 0.59819(5) 0.0319(3) Uani 1 1 d . . . . .
H1B H 0.8871 0.2047 0.5720 0.048 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
C1 C2 1.413(3) . ?
C1 C6 1.426(3) . ?
C1 N1 1.363(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.368(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.409(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.411(3) . ?
C6 C7 1.415(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.416(3) . ?
C9 C10 1.486(3) . ?
C9 N1 1.322(3) . ?
C10 C11 1.363(3) . ?
C10 N2 1.362(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.435(3) . ?
C12 C13 1.442(3) . ?
C12 O1 1.264(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.364(3) . ?
C14 C15 1.485(3) . ?
C14 N2 1.355(3) . ?
C15 C16 1.408(3) . ?
C15 N3 1.323(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.408(3) . ?
C18 C19 1.417(3) . ?
C18 C23 1.419(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.360(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.412(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.414(3) . ?
C23 N3 1.371(2) . ?
N2 H2 0.8600 . ?
C1B C2B 1.408(3) . ?
C1B C6B 1.413(3) . ?
C1B N1B 1.373(3) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.361(3) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.413(3) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.364(3) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.418(3) . ?
C5BA H5BA 0.9300 . ?
C5BA C15B 1.418(3) . ?
C5BA C16B 1.360(3) . ?
C6B C7B 1.413(3) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.363(3) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.419(3) . ?
C9B C10B 1.492(3) . ?
C9B N1B 1.318(3) . ?
C10B C11B 1.390(3) . ?
C10B N2B 1.341(3) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.395(3) . ?
C12B C13B 1.394(3) . ?
C12B O1B 1.343(3) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.384(3) . ?
C14B C15B 1.489(3) . ?
C14B N2B 1.351(3) . ?
C15B N3B 1.323(3) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.417(3) . ?
C17B C18B 1.414(3) . ?
C17B C22B 1.424(3) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.358(3) . ?
C19B H19B 0.9300 . ?
C19B C20B 1.415(3) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.361(3) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.412(3) . ?
C22B N3B 1.370(3) . ?
O1B H1B 0.8200 . ?

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 C1 C6 119.3(2) . . ?
N1 C1 C2 118.71(18) . . ?
N1 C1 C6 121.97(19) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 C7 123.43(19) . . ?
C7 C6 C1 117.5(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.92(19) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.42(19) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 C10 121.70(18) . . ?
N1 C9 C8 123.66(19) . . ?
N1 C9 C10 114.64(17) . . ?
C11 C10 C9 126.74(18) . . ?
N2 C10 C9 113.62(17) . . ?
N2 C10 C11 119.63(19) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.31(18) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 115.53(18) . . ?
O1 C12 C11 121.91(18) . . ?
O1 C12 C13 122.5(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.00(19) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 126.17(19) . . ?
N2 C14 C13 119.88(18) . . ?
N2 C14 C15 113.93(17) . . ?
C16 C15 C14 121.16(18) . . ?
N3 C15 C14 115.12(18) . . ?
N3 C15 C16 123.65(18) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.76(19) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 123.7(2) . . ?
C17 C18 C23 117.59(18) . . ?
C19 C18 C23 118.7(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.98(19) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 119.56(18) . . ?
N3 C23 C18 122.14(18) . . ?
N3 C23 C22 118.30(19) . . ?
C9 N1 C1 118.54(17) . . ?
C10 N2 H2 118.7 . . ?
C14 N2 C10 122.56(17) . . ?
C14 N2 H2 118.7 . . ?
C15 N3 C23 117.97(18) . . ?
C2B C1B C6B 118.76(19) . . ?
N1B C1B C2B 118.3(2) . . ?
N1B C1B C6B 122.90(18) . . ?
C1B C2B H2B 119.6 . . ?
C3B C2B C1B 120.9(2) . . ?
C3B C2B H2B 119.6 . . ?
C2B C3B H3B 119.7 . . ?
C2B C3B C4B 120.7(2) . . ?
C4B C3B H3B 119.7 . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B C3B 119.8(2) . . ?
C5B C4B H4B 120.1 . . ?
C4B C5B H5B 119.7 . . ?
C4B C5B C6B 120.5(2) . . ?
C6B C5B H5B 119.7 . . ?
C15B C5BA H5BA 120.1 . . ?
C16B C5BA H5BA 120.1 . . ?
C16B C5BA C15B 119.73(19) . . ?
C1B C6B C5B 119.30(19) . . ?
C7B C6B C1B 117.35(18) . . ?
C7B C6B C5B 123.3(2) . . ?
C6B C7B H7B 120.3 . . ?
C8B C7B C6B 119.3(2) . . ?
C8B C7B H7B 120.3 . . ?
C7B C8B H8B 120.2 . . ?
C7B C8B C9B 119.50(19) . . ?
C9B C8B H8B 120.2 . . ?
C8B C9B C10B 119.33(18) . . ?
N1B C9B C8B 123.06(19) . . ?
N1B C9B C10B 117.55(19) . . ?
C11B C10B C9B 121.56(18) . . ?
N2B C10B C9B 114.58(19) . . ?
N2B C10B C11B 123.77(19) . . ?
C10B C11B H11B 120.9 . . ?
C10B C11B C12B 118.19(19) . . ?
C12B C11B H11B 120.9 . . ?
C13B C12B C11B 118.6(2) . . ?
O1B C12B C11B 123.88(19) . . ?
O1B C12B C13B 117.47(18) . . ?
C12B C13B H13B 120.5 . . ?
C14B C13B C12B 119.08(19) . . ?
C14B C13B H13B 120.5 . . ?
C13B C14B C15B 121.93(18) . . ?
N2B C14B C13B 122.93(19) . . ?
N2B C14B C15B 115.00(18) . . ?
C5BA C15B C14B 119.84(18) . . ?
N3B C15B C5BA 123.17(19) . . ?
N3B C15B C14B 116.91(19) . . ?
C5BA C16B H16B 120.4 . . ?
C5BA C16B C17B 119.2(2) . . ?
C17B C16B H16B 120.4 . . ?
C16B C17B C22B 117.36(19) . . ?
C18B C17B C16B 123.6(2) . . ?
C18B C17B C22B 118.97(19) . . ?
C17B C18B H18B 119.5 . . ?
C19B C18B C17B 121.1(2) . . ?
C19B C18B H18B 119.5 . . ?
C18B C19B H19B 120.1 . . ?
C18B C19B C20B 119.7(2) . . ?
C20B C19B H19B 120.1 . . ?
C19B C20B H20B 119.5 . . ?
C21B C20B C19B 121.0(2) . . ?
C21B C20B H20B 119.5 . . ?
C20B C21B H21B 119.8 . . ?
C20B C21B C22B 120.5(2) . . ?
C22B C21B H21B 119.8 . . ?
C21B C22B C17B 118.75(19) . . ?
N3B C22B C17B 122.70(19) . . ?
N3B C22B C21B 118.49(19) . . ?
C9B N1B C1B 117.71(19) . . ?
C10B N2B C14B 117.38(19) . . ?
C15B N3B C22B 117.71(19) . . ?
C12B O1B H1B 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
C1 C2 C3 C4 1.2(3) . . . . ?
C1 C6 C7 C8 0.0(3) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C2 C1 C6 C7 178.85(19) . . . . ?
C2 C1 N1 C9 -178.55(19) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
C4 C5 C6 C7 -177.6(2) . . . . ?
C5 C6 C7 C8 178.9(2) . . . . ?
C6 C1 C2 C3 -1.1(3) . . . . ?
C6 C1 N1 C9 -0.5(3) . . . . ?
C6 C7 C8 C9 -1.0(3) . . . . ?
C7 C8 C9 C10 -178.11(18) . . . . ?
C7 C8 C9 N1 1.4(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C8 C9 C10 N2 -178.09(18) . . . . ?
C8 C9 N1 C1 -0.6(3) . . . . ?
C9 C10 C11 C12 -179.68(19) . . . . ?
C9 C10 N2 C14 177.18(17) . . . . ?
C10 C9 N1 C1 178.93(17) . . . . ?
C10 C11 C12 C13 1.8(3) . . . . ?
C10 C11 C12 O1 179.5(2) . . . . ?
C11 C10 N2 C14 -2.0(3) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C12 C13 C14 C15 176.74(19) . . . . ?
C12 C13 C14 N2 -1.9(3) . . . . ?
C13 C14 C15 C16 -10.6(3) . . . . ?
C13 C14 C15 N3 172.52(19) . . . . ?
C13 C14 N2 C10 3.2(3) . . . . ?
C14 C15 C16 C17 -179.21(18) . . . . ?
C14 C15 N3 C23 178.39(16) . . . . ?
C15 C14 N2 C10 -175.52(17) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C16 C15 N3 C23 1.6(3) . . . . ?
C16 C17 C18 C19 -178.6(2) . . . . ?
C16 C17 C18 C23 1.5(3) . . . . ?
C17 C18 C19 C20 -178.9(2) . . . . ?
C17 C18 C23 C22 177.47(19) . . . . ?
C17 C18 C23 N3 -2.5(3) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C18 C23 N3 C15 1.0(3) . . . . ?
C19 C18 C23 C22 -2.5(3) . . . . ?
C19 C18 C23 N3 177.52(18) . . . . ?
C19 C20 C21 C22 -1.4(3) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C18 2.0(3) . . . . ?
C21 C22 C23 N3 -178.03(19) . . . . ?
C22 C23 N3 C15 -178.96(18) . . . . ?
C23 C18 C19 C20 1.1(3) . . . . ?
N1 C1 C2 C3 177.0(2) . . . . ?
N1 C1 C6 C5 -178.14(19) . . . . ?
N1 C1 C6 C7 0.8(3) . . . . ?
N1 C9 C10 C11 -178.6(2) . . . . ?
N1 C9 C10 N2 2.3(3) . . . . ?
N2 C10 C11 C12 -0.6(3) . . . . ?
N2 C14 C15 C16 168.11(18) . . . . ?
N2 C14 C15 N3 -8.8(2) . . . . ?
N3 C15 C16 C17 -2.5(3) . . . . ?
O1 C12 C13 C14 -178.2(2) . . . . ?
C1B C2B C3B C4B 1.1(3) . . . . ?
C1B C6B C7B C8B 3.5(3) . . . . ?
C2B C1B C6B C5B -2.1(3) . . . . ?
C2B C1B C6B C7B 177.20(19) . . . . ?
C2B C1B N1B C9B -179.96(18) . . . . ?
C2B C3B C4B C5B -1.3(3) . . . . ?
C3B C4B C5B C6B -0.2(3) . . . . ?
C4B C5B C6B C1B 2.0(3) . . . . ?
C4B C5B C6B C7B -177.4(2) . . . . ?
C5B C6B C7B C8B -177.2(2) . . . . ?
C5BA C15B N3B C22B -3.7(3) . . . . ?
C5BA C16B C17B C18B 174.58(18) . . . . ?
C5BA C16B C17B C22B -3.3(3) . . . . ?
C6B C1B C2B C3B 0.7(3) . . . . ?
C6B C1B N1B C9B 1.4(3) . . . . ?
C6B C7B C8B C9B -0.4(3) . . . . ?
C7B C8B C9B C10B 174.61(19) . . . . ?
C7B C8B C9B N1B -2.6(3) . . . . ?
C8B C9B C10B C11B 164.77(19) . . . . ?
C8B C9B C10B N2B -18.6(3) . . . . ?
C8B C9B N1B C1B 2.0(3) . . . . ?
C9B C10B C11B C12B 174.74(18) . . . . ?
C9B C10B N2B C14B -175.04(16) . . . . ?
C10B C9B N1B C1B -175.20(17) . . . . ?
C10B C11B C12B C13B 0.8(3) . . . . ?
C10B C11B C12B O1B -178.48(18) . . . . ?
C11B C10B N2B C14B 1.5(3) . . . . ?
C11B C12B C13B C14B -0.1(3) . . . . ?
C12B C13B C14B C15B -175.25(18) . . . . ?
C12B C13B C14B N2B 0.1(3) . . . . ?
C13B C14B C15B C5BA -166.49(18) . . . . ?
C13B C14B C15B N3B 16.5(3) . . . . ?
C13B C14B N2B C10B -0.7(3) . . . . ?
C14B C15B N3B C22B 173.22(16) . . . . ?
C15B C5BA C16B C17B 1.5(3) . . . . ?
C15B C14B N2B C10B 174.92(17) . . . . ?
C16B C5BA C15B C14B -174.65(17) . . . . ?
C16B C5BA C15B N3B 2.2(3) . . . . ?
C16B C17B C18B C19B -176.89(18) . . . . ?
C16B C17B C22B C21B 178.81(17) . . . . ?
C16B C17B C22B N3B 1.8(3) . . . . ?
C17B C18B C19B C20B -1.0(3) . . . . ?
C17B C22B N3B C15B 1.6(3) . . . . ?
C18B C17B C22B C21B 0.8(3) . . . . ?
C18B C17B C22B N3B -176.18(17) . . . . ?
C18B C19B C20B C21B -0.7(3) . . . . ?
C19B C20B C21B C22B 2.6(3) . . . . ?
C20B C21B C22B C17B -2.6(3) . . . . ?
C20B C21B C22B N3B 174.56(17) . . . . ?
C21B C22B N3B C15B -175.37(17) . . . . ?
C22B C17B C18B C19B 1.0(3) . . . . ?
N1B C1B C2B C3B -178.0(2) . . . . ?
N1B C1B C6B C5B 176.49(19) . . . . ?
N1B C1B C6B C7B -4.2(3) . . . . ?
N1B C9B C10B C11B -17.9(3) . . . . ?
N1B C9B C10B N2B 158.71(18) . . . . ?
N2B C10B C11B C12B -1.5(3) . . . . ?
N2B C14B C15B C5BA 17.8(3) . . . . ?
N2B C14B C15B N3B -159.16(17) . . . . ?
O1B C12B C13B C14B 179.19(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2017-03-06
_olex2_exptl_crystal_mounting_method 
'mounted on a Mitegen loop using Paratone-N oil'
_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 1.753
_oxdiff_exptl_absorpt_empirical_full_min 0.483
####################################################################### 
# 
# 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_mc186
_database_code_depnum_ccdc_archive 'CCDC 1572598'
_audit_update_record             
;
2018-01-17 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
_audit_creation_date             2018-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C23 H15 N3 O)'
_chemical_formula_sum            'C92 H60 N12 O4'
_chemical_formula_weight         1397.52
_chemical_melting_point          ?
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                   11.5071(2)
_cell_length_b                   17.7155(4)
_cell_length_c                   19.7489(4)
_cell_angle_alpha                104.8568(17)
_cell_angle_beta                 105.8861(17)
_cell_angle_gamma                105.3698(17)
_cell_volume                     3490.89(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25527
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.4380
_cell_measurement_theta_min      2.9450
_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  0.82678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 6 3 0.1009
7 -6 -3 0.1009
0 10 -9 0.1307
0 -10 9 0.1307
-1 1 11 0.0241
1 -1 -11 0.0241
5 7 -3 0.1748
-5 -7 3 0.1748

_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58230
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.786
_diffrn_reflns_theta_min         2.488
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2303
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -15.00   1.00    2.00    --  -41.77 -57.00  60.00   97
  2  ω    -64.00  31.00   1.00    2.00    --  -41.77  38.00   0.00   95
  3  ω    -68.00  28.00   1.00    2.00    --  -41.77  57.00-150.00   96
  4  ω      1.00  82.00   1.00    2.00    --   41.77 -99.00 -90.00   81
  5  ω      1.00  82.00   1.00    2.00    --   41.77 -99.00   0.00   81
  6  ω     36.00 116.00   1.00    8.00    --  111.00-111.00-180.00   80
  7  ω     83.00 178.00   1.00    8.00    --  111.00  61.00  30.00   95
  8  ω     37.00 142.00   1.00    8.00    --  111.00 -77.00-180.00  105
  9  ω     57.00 151.00   1.00    8.00    --  111.00 178.00 -60.00   94
 10  ω     36.00 116.00   1.00    8.00    --  111.00-111.00   0.00   80
 11  ω     37.00 142.00   1.00    8.00    --  111.00 -77.00   0.00  105
 12  ω     80.00 178.00   1.00    8.00    --  111.00  77.00-150.00   98
 13  ω     36.00 116.00   1.00    8.00    --  111.00-111.00  60.00   80
 14  ω     87.00 178.00   1.00    8.00    --  111.00  45.00 -30.00   91
 15  ω     57.00 151.00   1.00    8.00    --  111.00 178.00-180.00   94
 16  ω     36.00 116.00   1.00    8.00    --  111.00-111.00 150.00   80
 17  ω     36.00 116.00   1.00    8.00    --  111.00-111.00 -90.00   80
 18  ω     83.00 178.00   1.00    8.00    --  111.00  61.00-180.00   95
 19  ω     30.00 109.00   1.00    8.00    --  111.00 -94.00 -90.00   79
 20  ω     30.00 109.00   1.00    8.00    --  111.00 -94.00-180.00   79
 21  ω     83.00 178.00   1.00    8.00    --  111.00  61.00  60.00   95
 22  ω    100.00 178.00   1.00    8.00    --  111.00 111.00-120.00   78
 23  ω     80.00 178.00   1.00    8.00    --  111.00  77.00 -90.00   98
 24  ω     30.00 109.00   1.00    8.00    --  111.00 -94.00 -30.00   79
 25  ω     87.00 178.00   1.00    8.00    --  111.00  45.00 150.00   91
 26  ω     36.00 116.00   1.00    8.00    --  111.00-111.00 120.00   80
 27  ω     83.00 178.00   1.00    8.00    --  111.00  61.00-120.00   95
 28  ω    100.00 178.00   1.00    8.00    --  111.00 111.00 120.00   78
 29  ω   -112.00 -19.00   1.00    2.00    --  -41.77 -57.00-120.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12534
_reflns_number_total             14565
_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 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         14565
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.023
_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)+(0.0665P)²+1.1202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1294
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 N3D-C15D \\sim N3E-C15E
 with sigma of 0.02
 N3D-C23D \\sim N3E-C23E
 with sigma of 0.02
 C14D-C15D \\sim C14D-C15E
 with sigma of 0.02
 C15D-C16D \\sim C15E-C16E
 with sigma of 0.02
 C23D-C18D \\sim C23E-C18E
 with sigma of 0.02
 C23D-C22D \\sim C23E-C22E
 with sigma of 0.02
 C18D-C19D \\sim C18E-C19E
 with sigma of 0.02
 C18D-C17D \\sim C18E-C17E
 with sigma of 0.02
 C19D-C20D \\sim C19E-C20E
 with sigma of 0.02
 C20D-C21D \\sim C20E-C21E
 with sigma of 0.02
 C21D-C22D \\sim C21E-C22E
 with sigma of 0.02
 C16D-C17D \\sim C16E-C17E
 with sigma of 0.02
 N3D-C14D \\sim N3E-C14D
 with sigma of 0.04
 N3D-C18D \\sim N3E-C18E
 with sigma of 0.04
 N3D-C22D \\sim N3E-C22E
 with sigma of 0.04
 N3D-C16D \\sim N3E-C16E
 with sigma of 0.04
 C14D-C16D \\sim C14D-C16E
 with sigma of 0.04
 C15D-C23D \\sim C15E-C23E
 with sigma of 0.04
 C15D-C17D \\sim C15E-C17E
 with sigma of 0.04
 C23D-C19D \\sim C23E-C19E
 with sigma of 0.04
 C23D-C21D \\sim C23E-C21E
 with sigma of 0.04
 C23D-C17D \\sim C23E-C17E
 with sigma of 0.04
 C18D-C20D \\sim C18E-C20E
 with sigma of 0.04
 C18D-C22D \\sim C18E-C22E
 with sigma of 0.04
 C18D-C16D \\sim C18E-C16E
 with sigma of 0.04
 C19D-C21D \\sim C19E-C21E
 with sigma of 0.04
 C19D-C17D \\sim C19E-C17E
 with sigma of 0.04
 C20D-C22D \\sim C20E-C22E
 with sigma of 0.04
3. Restrained planarity
 N3E, C15E, C23E, C18E, C20E, C21E, C22E, C16E, C17E, C19E
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
N3D \\sim N3E: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C22D \\sim C22E: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
5. Rigid body (RIGU) restrains
 N3D, C15D, C23D, C18D, C19D, C20D, C21D, C22D, C16D, C17D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3E, C15E, C23E, C18E, C19E, C20E, C21E, C22E, C16E, C17E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(N3E)=Sof(C15E)=Sof(C23E)=Sof(C18E)=Sof(C19E)=Sof(H19E)=Sof(C20E)=
 Sof(H20E)=Sof(C21E)=Sof(H21E)=Sof(C22E)=Sof(H22E)=Sof(C16E)=Sof(H16E)=
 Sof(C17E)=Sof(H17E)=1-FVAR(1)
 Sof(N3D)=Sof(C15D)=Sof(C23D)=Sof(C18D)=Sof(C19D)=Sof(H19D)=Sof(C20D)=
 Sof(H20D)=Sof(C21D)=Sof(H21D)=Sof(C22D)=Sof(H22D)=Sof(C16D)=Sof(H16D)=
 Sof(C17D)=Sof(H17D)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 N2B(H2B), N2C(H2C), C11B(H11B), C13(H13), C13B(H13B), C8B(H8B), C11(H11),
 C16B(H16B), C2B(H2BA), C7B(H7B), C16(H16), C2C(H2CA), C8(H8), C13C(H13C),
 C17B(H17B), C16C(H16C), C22B(H22B), C8C(H8C), C11D(H11D), C11C(H11C), C3B(H3B),
  C4B(H4B), C19C(H19C), C19(H19), C22C(H22C), C13D(H13D), C7(H7), C7C(H7C),
 C21C(H21C), C5B(H5B), C17C(H17C), C3C(H3C), C20C(H20C), C19B(H19B), C17(H17),
 C22(H22), C21B(H21B), C2(H2), C4C(H4C), C5(H5), C3(H3), C5C(H5C), C20(H20),
 C2D(H2D), C20B(H20B), C21(H21), C19D(H19D), C20D(H20D), C21D(H21D), C22D(H22D),
  C8D(H8D), C4(H4), C7D(H7D), C3D(H3D), C4D(H4D), C5D(H5D), C16D(H16D),
 C17D(H17D), C19E(H19E), C20E(H20E), C21E(H21E), C22E(H22E), C16E(H16E),
 C17E(H17E)
7.b Fitted hexagon refined as free rotating group:
 C23D(C18D,C19D,C20D,C21D,C22D)
7.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1D(H1D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1B O 0.08714(9) 0.12149(6) 0.59251(5) 0.02933(19) Uani 1 1 d . . . . .
O1 O 0.27021(10) 0.26339(6) 0.66102(6) 0.0343(2) Uani 1 1 d . . . . .
H1 H 0.2108 0.2178 0.6427 0.051 Uiso 1 1 calc GR . . . .
O1C O 0.37346(11) 0.34432(8) 0.36784(7) 0.0438(3) Uani 1 1 d . . . . .
N2B N -0.27730(10) 0.12193(7) 0.52065(6) 0.0257(2) Uani 1 1 d . . . . .
H2B H -0.3549 0.1218 0.5051 0.031 Uiso 1 1 calc R . . . .
O1D O 0.19436(11) 0.20246(8) 0.28737(8) 0.0460(3) Uani 1 1 d . . . . .
H1D H 0.2508 0.2488 0.3121 0.069 Uiso 1 1 calc GR . . . .
N3B N -0.34787(11) 0.24898(7) 0.56326(6) 0.0291(2) Uani 1 1 d . . . . .
N1B N -0.47946(11) -0.00288(7) 0.41637(6) 0.0271(2) Uani 1 1 d . . . . .
N2 N 0.30450(10) 0.38993(7) 0.87745(6) 0.0277(2) Uani 1 1 d . . . . .
N2C N 0.73639(11) 0.34613(7) 0.45123(7) 0.0300(2) Uani 1 1 d . . . . .
H2C H 0.8140 0.3469 0.4687 0.036 Uiso 1 1 calc R . . . .
N1 N 0.49143(11) 0.55784(7) 0.83680(7) 0.0307(2) Uani 1 1 d . . . . .
N3 N 0.11324(11) 0.18345(7) 0.85728(6) 0.0287(2) Uani 1 1 d . . . . .
N1C N 0.93263(11) 0.46723(7) 0.55706(7) 0.0306(2) Uani 1 1 d . . . . .
N3C N 0.81945(11) 0.22705(7) 0.41274(7) 0.0298(2) Uani 1 1 d . . . . .
N1D N 0.11061(12) 0.40498(7) 0.15732(7) 0.0326(2) Uani 1 1 d . . . . .
N2D N -0.12916(12) 0.22382(7) 0.14763(7) 0.0325(2) Uani 1 1 d . . . . .
N3D N -0.2630(4) 0.0176(3) 0.14939(16) 0.0357(4) Uani 0.638(5) 1 d D U P A 1
C14B C -0.18135(13) 0.19324(8) 0.57227(7) 0.0263(2) Uani 1 1 d . . . . .
C12B C -0.02711(13) 0.12190(8) 0.57034(7) 0.0261(2) Uani 1 1 d . . . . .
C9B C -0.37207(12) -0.01960(8) 0.43424(7) 0.0261(2) Uani 1 1 d . . . . .
C10B C -0.25596(12) 0.05077(8) 0.49251(7) 0.0254(2) Uani 1 1 d . . . . .
C11B C -0.13362(12) 0.04891(8) 0.51626(7) 0.0260(2) Uani 1 1 d . . . . .
H11B H -0.1196 -0.0002 0.4971 0.031 Uiso 1 1 calc R . . . .
C23C C 0.87448(13) 0.16883(9) 0.39641(8) 0.0302(3) Uani 1 1 d . . . . .
C15 C 0.17200(12) 0.26581(8) 0.88762(7) 0.0270(3) Uani 1 1 d . . . . .
C13 C 0.22105(12) 0.26089(8) 0.77137(7) 0.0277(3) Uani 1 1 d . . . . .
H13 H 0.1716 0.2040 0.7500 0.033 Uiso 1 1 calc R . . . .
C1B C -0.58811(13) -0.06395(8) 0.36061(7) 0.0282(3) Uani 1 1 d . . . . .
C15B C -0.22376(13) 0.26428(8) 0.59723(7) 0.0277(3) Uani 1 1 d . . . . .
C12 C 0.28188(13) 0.30150(8) 0.73149(7) 0.0287(3) Uani 1 1 d . . . . .
C13B C -0.05741(13) 0.19480(8) 0.59733(7) 0.0271(2) Uani 1 1 d . . . . .
H13B H 0.0084 0.2439 0.6324 0.032 Uiso 1 1 calc R . . . .
C9 C 0.43531(12) 0.52019(8) 0.87539(7) 0.0282(3) Uani 1 1 d . . . . .
C14 C 0.23591(12) 0.30727(8) 0.84368(7) 0.0268(2) Uani 1 1 d . . . . .
C15C C 0.69333(13) 0.20596(9) 0.37802(8) 0.0300(3) Uani 1 1 d . . . . .
C1 C 0.54962(12) 0.64303(9) 0.86575(8) 0.0312(3) Uani 1 1 d . . . . .
C8B C -0.36350(13) -0.09756(8) 0.39965(8) 0.0301(3) Uani 1 1 d . . . . .
H8B H -0.2859 -0.1066 0.4144 0.036 Uiso 1 1 calc R . . . .
C23 C 0.05124(13) 0.14365(8) 0.89521(8) 0.0294(3) Uani 1 1 d . . . . .
C18 C 0.04622(13) 0.18694(9) 0.96469(8) 0.0315(3) Uani 1 1 d . . . . .
C11 C 0.35734(13) 0.38646(8) 0.76705(8) 0.0298(3) Uani 1 1 d . . . . .
H11 H 0.4024 0.4149 0.7431 0.036 Uiso 1 1 calc R . . . .
C16B C -0.13601(14) 0.34140(8) 0.65403(8) 0.0311(3) Uani 1 1 d . . . . .
H16B H -0.0491 0.3495 0.6763 0.037 Uiso 1 1 calc R . . . .
C6B C -0.58889(13) -0.14404(9) 0.32236(8) 0.0306(3) Uani 1 1 d . . . . .
C9C C 0.82851(14) 0.48681(9) 0.53611(8) 0.0318(3) Uani 1 1 d . . . . .
C23B C -0.39496(14) 0.31080(9) 0.58448(8) 0.0308(3) Uani 1 1 d . . . . .
C14C C 0.64418(13) 0.27462(9) 0.39876(8) 0.0304(3) Uani 1 1 d . . . . .
C18B C -0.31406(15) 0.39015(9) 0.64102(8) 0.0334(3) Uani 1 1 d . . . . .
C18C C 0.80014(14) 0.08617(9) 0.34482(8) 0.0319(3) Uani 1 1 d . . . . .
C2B C -0.70366(14) -0.04656(9) 0.34035(8) 0.0328(3) Uani 1 1 d . . . . .
H2BA H -0.7042 0.0057 0.3647 0.039 Uiso 1 1 calc R . . . .
C7B C -0.47204(14) -0.15917(8) 0.34408(8) 0.0324(3) Uani 1 1 d . . . . .
H7B H -0.4690 -0.2109 0.3206 0.039 Uiso 1 1 calc R . . . .
C10 C 0.36413(12) 0.42788(8) 0.83881(7) 0.0278(3) Uani 1 1 d . . . . .
C1C C 1.04224(14) 0.52711(9) 0.61213(8) 0.0320(3) Uani 1 1 d . . . . .
C9D C -0.00422(14) 0.36045(8) 0.15392(8) 0.0318(3) Uani 1 1 d . . . . .
C14D C -0.13406(15) 0.15511(9) 0.16647(8) 0.0333(3) Uani 1 1 d D . . . .
C6 C 0.54961(14) 0.69217(9) 0.93453(8) 0.0344(3) Uani 1 1 d . . . . .
C1D C 0.12162(15) 0.47328(8) 0.13576(8) 0.0343(3) Uani 1 1 d . . . . .
C16 C 0.17551(14) 0.31380(9) 0.95827(8) 0.0327(3) Uani 1 1 d . . . . .
H16 H 0.2202 0.3714 0.9786 0.039 Uiso 1 1 calc R . . . .
C10C C 0.71299(14) 0.41671(9) 0.47774(8) 0.0309(3) Uani 1 1 d . . . . .
C10D C -0.01205(14) 0.28493(9) 0.17528(8) 0.0311(3) Uani 1 1 d . . . . .
C2C C 1.15183(15) 0.50492(10) 0.63739(8) 0.0358(3) Uani 1 1 d . . . . .
H2CA H 1.1480 0.4506 0.6158 0.043 Uiso 1 1 calc R . . . .
C8 C 0.43628(14) 0.56401(9) 0.94669(8) 0.0336(3) Uani 1 1 d . . . . .
H8 H 0.3998 0.5352 0.9735 0.040 Uiso 1 1 calc R . . . .
C6C C 1.04970(15) 0.61024(9) 0.64533(8) 0.0355(3) Uani 1 1 d . . . . .
C13C C 0.51994(14) 0.27171(10) 0.36957(8) 0.0341(3) Uani 1 1 d . . . . .
H13C H 0.4562 0.2224 0.3335 0.041 Uiso 1 1 calc R . . . .
C17B C -0.18205(15) 0.40365(9) 0.67526(8) 0.0338(3) Uani 1 1 d . . . . .
H17B H -0.1263 0.4549 0.7123 0.041 Uiso 1 1 calc R . . . .
C16C C 0.61184(14) 0.12552(9) 0.32564(8) 0.0343(3) Uani 1 1 d . . . . .
H16C H 0.5236 0.1131 0.3024 0.041 Uiso 1 1 calc R . . . .
C22B C -0.52793(15) 0.29433(10) 0.54875(9) 0.0371(3) Uani 1 1 d . . . . .
H22B H -0.5812 0.2426 0.5116 0.044 Uiso 1 1 calc R . . . .
C8C C 0.82595(16) 0.56780(9) 0.56674(9) 0.0372(3) Uani 1 1 d . . . . .
H8C H 0.7504 0.5789 0.5510 0.045 Uiso 1 1 calc R . . . .
C11D C 0.09994(14) 0.28141(9) 0.22160(8) 0.0334(3) Uani 1 1 d . . . . .
H11D H 0.1787 0.3255 0.2392 0.040 Uiso 1 1 calc R . . . .
C11C C 0.59037(14) 0.41715(9) 0.45047(9) 0.0343(3) Uani 1 1 d . . . . .
H11C H 0.5740 0.4655 0.4688 0.041 Uiso 1 1 calc R . . . .
C3B C -0.81463(14) -0.10682(10) 0.28488(8) 0.0366(3) Uani 1 1 d . . . . .
H3B H -0.8902 -0.0951 0.2720 0.044 Uiso 1 1 calc R . . . .
C4B C -0.81553(14) -0.18640(10) 0.24714(9) 0.0389(3) Uani 1 1 d . . . . .
H4B H -0.8915 -0.2266 0.2097 0.047 Uiso 1 1 calc R . . . .
C19C C 0.86338(16) 0.02831(9) 0.33197(8) 0.0364(3) Uani 1 1 d . . . . .
H19C H 0.8156 -0.0265 0.2990 0.044 Uiso 1 1 calc R . . . .
C19 C -0.02116(15) 0.14098(10) 1.00007(9) 0.0380(3) Uani 1 1 d . . . . .
H19 H -0.0248 0.1689 1.0458 0.046 Uiso 1 1 calc R . . . .
C22C C 1.00970(14) 0.19219(9) 0.43328(9) 0.0350(3) Uani 1 1 d . . . . .
H22C H 1.0588 0.2462 0.4675 0.042 Uiso 1 1 calc R . . . .
C13D C -0.02774(15) 0.14629(9) 0.21238(9) 0.0360(3) Uani 1 1 d . . . . .
H13D H -0.0364 0.0978 0.2238 0.043 Uiso 1 1 calc R . . . .
C7 C 0.49176(15) 0.64923(9) 0.97510(8) 0.0382(3) Uani 1 1 d . . . . .
H7 H 0.4915 0.6791 1.0212 0.046 Uiso 1 1 calc R . . . .
C7C C 0.93684(17) 0.62879(9) 0.61979(9) 0.0389(3) Uani 1 1 d . . . . .
H7C H 0.9385 0.6829 0.6393 0.047 Uiso 1 1 calc R . . . .
C12C C 0.48714(14) 0.34423(10) 0.39422(9) 0.0358(3) Uani 1 1 d . . . . .
C12D C 0.09205(15) 0.21049(9) 0.24134(9) 0.0358(3) Uani 1 1 d . . . . .
C21C C 1.06802(15) 0.13496(10) 0.41840(9) 0.0377(3) Uani 1 1 d . . . . .
H21C H 1.1571 0.1507 0.4419 0.045 Uiso 1 1 calc R . . . .
C5B C -0.70524(14) -0.20467(9) 0.26541(8) 0.0364(3) Uani 1 1 d . . . . .
H5B H -0.7067 -0.2573 0.2402 0.044 Uiso 1 1 calc R . . . .
C17C C 0.66548(15) 0.06605(9) 0.30977(8) 0.0362(3) Uani 1 1 d . . . . .
H17C H 0.6133 0.0123 0.2759 0.043 Uiso 1 1 calc R . . . .
C3C C 1.26329(16) 0.56342(11) 0.69351(9) 0.0400(3) Uani 1 1 d . . . . .
H3C H 1.3346 0.5485 0.7103 0.048 Uiso 1 1 calc R . . . .
C20C C 0.99393(16) 0.05246(10) 0.36767(9) 0.0383(3) Uani 1 1 d . . . . .
H20C H 1.0345 0.0141 0.3584 0.046 Uiso 1 1 calc R . . . .
C19B C -0.36935(17) 0.45179(10) 0.65988(9) 0.0398(3) Uani 1 1 d . . . . .
H19B H -0.3175 0.5042 0.6963 0.048 Uiso 1 1 calc R . . . .
C17 C 0.11254(15) 0.27452(9) 0.99605(8) 0.0364(3) Uani 1 1 d . . . . .
H17 H 0.1133 0.3052 1.0422 0.044 Uiso 1 1 calc R . . . .
C6D C 0.01619(17) 0.49951(10) 0.11335(9) 0.0412(3) Uani 1 1 d . . . . .
C22 C -0.01054(17) 0.05552(9) 0.86327(9) 0.0396(3) Uani 1 1 d . . . . .
H22 H -0.0070 0.0263 0.8179 0.048 Uiso 1 1 calc R . . . .
C21B C -0.57838(16) 0.35493(11) 0.56900(10) 0.0423(4) Uani 1 1 d . . . . .
H21B H -0.6663 0.3437 0.5458 0.051 Uiso 1 1 calc R . . . .
C2 C 0.60945(15) 0.68304(10) 0.82411(9) 0.0389(3) Uani 1 1 d . . . . .
H2 H 0.6094 0.6512 0.7786 0.047 Uiso 1 1 calc R . . . .
C4C C 1.27077(17) 0.64650(10) 0.72608(9) 0.0425(3) Uani 1 1 d . . . . .
H4C H 1.3471 0.6858 0.7640 0.051 Uiso 1 1 calc R . . . .
C15D C -0.2633(4) 0.0911(3) 0.1445(2) 0.0335(6) Uani 0.638(5) 1 d D U P A 1
C5 C 0.61008(17) 0.78024(10) 0.96009(10) 0.0439(4) Uani 1 1 d . . . . .
H5 H 0.6102 0.8133 1.0051 0.053 Uiso 1 1 calc R . . . .
C3 C 0.66737(16) 0.76837(10) 0.85033(10) 0.0430(4) Uani 1 1 d . . . . .
H3 H 0.7062 0.7943 0.8226 0.052 Uiso 1 1 calc R . . . .
C5C C 1.16704(17) 0.66926(10) 0.70227(9) 0.0405(3) Uani 1 1 d . . . . .
H5C H 1.1734 0.7242 0.7237 0.049 Uiso 1 1 calc R . . . .
C20 C -0.08067(16) 0.05631(10) 0.96781(9) 0.0411(3) Uani 1 1 d . . . . .
H20 H -0.1250 0.0269 0.9915 0.049 Uiso 1 1 calc R . . . .
C2D C 0.24335(17) 0.51823(9) 0.13582(10) 0.0432(4) Uani 1 1 d . . . . .
H2D H 0.3139 0.5023 0.1517 0.052 Uiso 1 1 calc R . . . .
C20B C -0.49822(18) 0.43402(11) 0.62455(10) 0.0444(4) Uani 1 1 d . . . . .
H20B H -0.5337 0.4746 0.6372 0.053 Uiso 1 1 calc R . . . .
C21 C -0.07555(18) 0.01290(10) 0.89870(10) 0.0449(4) Uani 1 1 d . . . . .
H21 H -0.1165 -0.0450 0.8770 0.054 Uiso 1 1 calc R . . . .
C23D C -0.37952(17) -0.04155(15) 0.13608(16) 0.0412(7) Uani 0.638(5) 1 d D U P
A 1
C18D C -0.4963(2) -0.02849(13) 0.1171(2) 0.0567(9) Uani 0.638(5) 1 d DG U P A 1
C19D C -0.60854(17) -0.08830(15) 0.1111(2) 0.0780(14) Uani 0.638(5) 1 d DG U P
A 1
H19D H -0.6866 -0.0796 0.0984 0.094 Uiso 0.638(5) 1 calc R . P A 1
C20D C -0.60408(19) -0.16117(13) 0.1241(2) 0.0606(9) Uani 0.638(5) 1 d DG U P A
1
H20D H -0.6792 -0.2012 0.1201 0.073 Uiso 0.638(5) 1 calc R . P A 1
C21D C -0.4873(2) -0.17423(13) 0.14303(15) 0.0372(6) Uani 0.638(5) 1 d DG U P A
1
H21D H -0.4844 -0.2230 0.1517 0.045 Uiso 0.638(5) 1 calc R . P A 1
C22D C -0.37506(18) -0.11442(17) 0.14903(16) 0.0389(5) Uani 0.638(5) 1 d DG U P
A 1
H22D H -0.2970 -0.1232 0.1617 0.047 Uiso 0.638(5) 1 calc R . P A 1
C8D C -0.11555(16) 0.38191(10) 0.13163(9) 0.0412(3) Uani 1 1 d . . . . .
H8D H -0.1950 0.3488 0.1296 0.049 Uiso 1 1 calc R . . . .
C4 C 0.66820(17) 0.81678(10) 0.91909(11) 0.0465(4) Uani 1 1 d . . . . .
H4 H 0.7090 0.8747 0.9369 0.056 Uiso 1 1 calc R . . . .
C7D C -0.10381(17) 0.45220(11) 0.11323(11) 0.0477(4) Uani 1 1 d . . . . .
H7D H -0.1746 0.4688 0.1007 0.057 Uiso 1 1 calc R . . . .
C3D C 0.2568(2) 0.58557(10) 0.11232(11) 0.0522(4) Uani 1 1 d . . . . .
H3D H 0.3364 0.6144 0.1114 0.063 Uiso 1 1 calc R . . . .
C4D C 0.1517(2) 0.61141(10) 0.08964(11) 0.0561(5) Uani 1 1 d . . . . .
H4D H 0.1621 0.6569 0.0735 0.067 Uiso 1 1 calc R . . . .
C5D C 0.0344(2) 0.57036(11) 0.09104(11) 0.0547(5) Uani 1 1 d . . . . .
H5D H -0.0339 0.5889 0.0773 0.066 Uiso 1 1 calc R . . . .
C16D C -0.3769(3) 0.1088(2) 0.1215(3) 0.0597(11) Uani 0.638(5) 1 d D U P A 1
H16D H -0.3734 0.1594 0.1149 0.072 Uiso 0.638(5) 1 calc R . P A 1
C17D C -0.4926(3) 0.0500(2) 0.1090(3) 0.0758(15) Uani 0.638(5) 1 d D U P A 1
H17D H -0.5686 0.0610 0.0953 0.091 Uiso 0.638(5) 1 calc R . P A 1
N3E N -0.2690(5) 0.0171(4) 0.1493(2) 0.0357(6) Uani 0.362(5) 1 d D U P A 2
C15E C -0.2658(6) 0.0831(4) 0.1281(2) 0.0328(13) Uani 0.362(5) 1 d D U P A 2
C23E C -0.3865(4) -0.0449(3) 0.12460(18) 0.0370(10) Uani 0.362(5) 1 d D U P A 2
C18E C -0.5030(5) -0.0409(3) 0.0779(2) 0.0402(9) Uani 0.362(5) 1 d D U P A 2
C19E C -0.6226(5) -0.1085(3) 0.0543(3) 0.0581(14) Uani 0.362(5) 1 d D U P A 2
H19E H -0.6985 -0.1064 0.0241 0.070 Uiso 0.362(5) 1 calc R . P A 2
C20E C -0.6266(6) -0.1761(3) 0.0758(3) 0.0590(14) Uani 0.362(5) 1 d D U P A 2
H20E H -0.7053 -0.2197 0.0600 0.071 Uiso 0.362(5) 1 calc R . P A 2
C21E C -0.5148(7) -0.1807(4) 0.1209(3) 0.0555(16) Uani 0.362(5) 1 d D U P A 2
H21E H -0.5211 -0.2277 0.1345 0.067 Uiso 0.362(5) 1 calc R . P A 2
C22E C -0.3962(7) -0.1195(4) 0.1462(3) 0.0417(6) Uani 0.362(5) 1 d D U P A 2
H22E H -0.3230 -0.1246 0.1763 0.050 Uiso 0.362(5) 1 calc R . P A 2
C16E C -0.3739(5) 0.0924(3) 0.0829(2) 0.0402(10) Uani 0.362(5) 1 d D U P A 2
H16E H -0.3651 0.1401 0.0701 0.048 Uiso 0.362(5) 1 calc R . P A 2
C17E C -0.4925(5) 0.0308(3) 0.0576(3) 0.0465(11) Uani 0.362(5) 1 d D U P A 2
H17E H -0.5656 0.0360 0.0275 0.056 Uiso 0.362(5) 1 calc R . P A 2


_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
O1B C12B 1.2696(16) . ?
O1 H1 0.8200 . ?
O1 C12 1.3336(17) . ?
O1C C12C 1.2693(18) . ?
N2B H2B 0.8600 . ?
N2B C14B 1.3558(17) . ?
N2B C10B 1.3556(16) . ?
O1D H1D 0.8200 . ?
O1D C12D 1.3423(18) . ?
N3B C15B 1.3192(18) . ?
N3B C23B 1.3682(17) . ?
N1B C9B 1.3222(17) . ?
N1B C1B 1.3654(17) . ?
N2 C14 1.3456(17) . ?
N2 C10 1.3454(18) . ?
N2C H2C 0.8600 . ?
N2C C14C 1.3480(19) . ?
N2C C10C 1.3527(18) . ?
N1 C9 1.3207(18) . ?
N1 C1 1.3658(18) . ?
N3 C15 1.3236(17) . ?
N3 C23 1.3654(18) . ?
N1C C9C 1.3227(18) . ?
N1C C1C 1.3590(19) . ?
N3C C23C 1.3624(18) . ?
N3C C15C 1.3238(18) . ?
N1D C9D 1.3208(19) . ?
N1D C1D 1.3688(18) . ?
N2D C14D 1.3530(18) . ?
N2D C10D 1.3442(19) . ?
N3D C15D 1.330(5) . ?
N3D C23D 1.373(4) . ?
C14B C15B 1.4846(17) . ?
C14B C13B 1.3657(19) . ?
C12B C11B 1.4317(18) . ?
C12B C13B 1.4356(17) . ?
C9B C10B 1.4844(18) . ?
C9B C8B 1.4174(18) . ?
C10B C11B 1.3689(18) . ?
C11B H11B 0.9300 . ?
C23C C18C 1.417(2) . ?
C23C C22C 1.417(2) . ?
C15 C14 1.4910(18) . ?
C15 C16 1.4192(19) . ?
C13 H13 0.9300 . ?
C13 C12 1.3977(19) . ?
C13 C14 1.3906(19) . ?
C1B C6B 1.4226(19) . ?
C1B C2B 1.4185(19) . ?
C15B C16B 1.4167(19) . ?
C12 C11 1.3941(19) . ?
C13B H13B 0.9300 . ?
C9 C10 1.4924(18) . ?
C9 C8 1.4183(19) . ?
C15C C14C 1.4843(19) . ?
C15C C16C 1.409(2) . ?
C1 C6 1.413(2) . ?
C1 C2 1.415(2) . ?
C8B H8B 0.9300 . ?
C8B C7B 1.3668(19) . ?
C23 C18 1.415(2) . ?
C23 C22 1.415(2) . ?
C18 C19 1.416(2) . ?
C18 C17 1.412(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.3888(19) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.3664(19) . ?
C6B C7B 1.413(2) . ?
C6B C5B 1.4160(19) . ?
C9C C10C 1.480(2) . ?
C9C C8C 1.419(2) . ?
C23B C18B 1.422(2) . ?
C23B C22B 1.411(2) . ?
C14C C13C 1.3686(19) . ?
C18B C17B 1.409(2) . ?
C18B C19B 1.4232(19) . ?
C18C C19C 1.417(2) . ?
C18C C17C 1.414(2) . ?
C2B H2BA 0.9300 . ?
C2B C3B 1.372(2) . ?
C7B H7B 0.9300 . ?
C1C C2C 1.419(2) . ?
C1C C6C 1.419(2) . ?
C9D C10D 1.4907(18) . ?
C9D C8D 1.419(2) . ?
C14D C13D 1.382(2) . ?
C14D C15D 1.479(4) . ?
C14D C15E 1.533(6) . ?
C6 C7 1.414(2) . ?
C6 C5 1.415(2) . ?
C1D C6D 1.412(2) . ?
C1D C2D 1.415(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.364(2) . ?
C10C C11C 1.368(2) . ?
C10D C11D 1.389(2) . ?
C2C H2CA 0.9300 . ?
C2C C3C 1.370(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.364(2) . ?
C6C C7C 1.415(2) . ?
C6C C5C 1.414(2) . ?
C13C H13C 0.9300 . ?
C13C C12C 1.438(2) . ?
C17B H17B 0.9300 . ?
C16C H16C 0.9300 . ?
C16C C17C 1.368(2) . ?
C22B H22B 0.9300 . ?
C22B C21B 1.374(2) . ?
C8C H8C 0.9300 . ?
C8C C7C 1.360(2) . ?
C11D H11D 0.9300 . ?
C11D C12D 1.396(2) . ?
C11C H11C 0.9300 . ?
C11C C12C 1.429(2) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.411(2) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.368(2) . ?
C19C H19C 0.9300 . ?
C19C C20C 1.364(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.361(2) . ?
C22C H22C 0.9300 . ?
C22C C21C 1.371(2) . ?
C13D H13D 0.9300 . ?
C13D C12D 1.387(2) . ?
C7 H7 0.9300 . ?
C7C H7C 0.9300 . ?
C21C H21C 0.9300 . ?
C21C C20C 1.410(2) . ?
C5B H5B 0.9300 . ?
C17C H17C 0.9300 . ?
C3C H3C 0.9300 . ?
C3C C4C 1.416(2) . ?
C20C H20C 0.9300 . ?
C19B H19B 0.9300 . ?
C19B C20B 1.363(3) . ?
C17 H17 0.9300 . ?
C6D C7D 1.412(2) . ?
C6D C5D 1.417(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.370(2) . ?
C21B H21B 0.9300 . ?
C21B C20B 1.411(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(2) . ?
C4C H4C 0.9300 . ?
C4C C5C 1.362(3) . ?
C15D C16D 1.407(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.363(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.404(3) . ?
C5C H5C 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.410(2) . ?
C2D H2D 0.9300 . ?
C2D C3D 1.374(2) . ?
C20B H20B 0.9300 . ?
C21 H21 0.9300 . ?
C23D C18D 1.3900 . ?
C23D C22D 1.3900 . ?
C18D C19D 1.3900 . ?
C18D C17D 1.432(3) . ?
C19D H19D 0.9300 . ?
C19D C20D 1.3900 . ?
C20D H20D 0.9300 . ?
C20D C21D 1.3900 . ?
C21D H21D 0.9300 . ?
C21D C22D 1.3900 . ?
C22D H22D 0.9300 . ?
C8D H8D 0.9300 . ?
C8D C7D 1.368(2) . ?
C4 H4 0.9300 . ?
C7D H7D 0.9300 . ?
C3D H3D 0.9300 . ?
C3D C4D 1.406(3) . ?
C4D H4D 0.9300 . ?
C4D C5D 1.365(3) . ?
C5D H5D 0.9300 . ?
C16D H16D 0.9300 . ?
C16D C17D 1.368(4) . ?
C17D H17D 0.9300 . ?
N3E C15E 1.334(9) . ?
N3E C23E 1.360(7) . ?
C15E C16E 1.396(7) . ?
C23E C18E 1.435(6) . ?
C23E C22E 1.477(6) . ?
C18E C19E 1.426(6) . ?
C18E C17E 1.412(6) . ?
C19E H19E 0.9300 . ?
C19E C20E 1.363(7) . ?
C20E H20E 0.9300 . ?
C20E C21E 1.386(8) . ?
C21E H21E 0.9300 . ?
C21E C22E 1.361(7) . ?
C22E H22E 0.9300 . ?
C16E H16E 0.9300 . ?
C16E C17E 1.365(6) . ?
C17E H17E 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
C12 O1 H1 109.5 . . ?
C14B N2B H2B 118.7 . . ?
C10B N2B H2B 118.7 . . ?
C10B N2B C14B 122.67(11) . . ?
C12D O1D H1D 109.5 . . ?
C15B N3B C23B 118.21(12) . . ?
C9B N1B C1B 118.07(11) . . ?
C10 N2 C14 116.98(11) . . ?
C14C N2C H2C 118.3 . . ?
C14C N2C C10C 123.32(12) . . ?
C10C N2C H2C 118.3 . . ?
C9 N1 C1 118.57(12) . . ?
C15 N3 C23 118.18(12) . . ?
C9C N1C C1C 118.48(12) . . ?
C15C N3C C23C 118.77(12) . . ?
C9D N1D C1D 118.40(13) . . ?
C10D N2D C14D 116.15(13) . . ?
C15D N3D C23D 117.7(3) . . ?
N2B C14B C15B 114.89(11) . . ?
N2B C14B C13B 119.56(11) . . ?
C13B C14B C15B 125.55(12) . . ?
O1B C12B C11B 121.40(11) . . ?
O1B C12B C13B 122.49(12) . . ?
C11B C12B C13B 116.11(11) . . ?
N1B C9B C10B 115.36(11) . . ?
N1B C9B C8B 123.87(12) . . ?
C8B C9B C10B 120.73(12) . . ?
N2B C10B C9B 114.75(11) . . ?
N2B C10B C11B 120.02(12) . . ?
C11B C10B C9B 125.18(11) . . ?
C12B C11B H11B 119.7 . . ?
C10B C11B C12B 120.56(11) . . ?
C10B C11B H11B 119.7 . . ?
N3C C23C C18C 121.88(13) . . ?
N3C C23C C22C 118.38(13) . . ?
C22C C23C C18C 119.73(13) . . ?
N3 C15 C14 116.63(12) . . ?
N3 C15 C16 122.83(12) . . ?
C16 C15 C14 120.54(12) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C14 C13 C12 118.69(12) . . ?
N1B C1B C6B 122.16(12) . . ?
N1B C1B C2B 118.66(12) . . ?
C2B C1B C6B 119.18(13) . . ?
N3B C15B C14B 114.76(12) . . ?
N3B C15B C16B 123.75(12) . . ?
C16B C15B C14B 121.48(12) . . ?
O1 C12 C13 123.37(12) . . ?
O1 C12 C11 118.46(12) . . ?
C11 C12 C13 118.16(12) . . ?
C14B C13B C12B 121.07(12) . . ?
C14B C13B H13B 119.5 . . ?
C12B C13B H13B 119.5 . . ?
N1 C9 C10 116.63(12) . . ?
N1 C9 C8 122.94(12) . . ?
C8 C9 C10 120.38(12) . . ?
N2 C14 C15 116.39(11) . . ?
N2 C14 C13 123.61(12) . . ?
C13 C14 C15 119.99(12) . . ?
N3C C15C C14C 114.25(12) . . ?
N3C C15C C16C 123.34(13) . . ?
C16C C15C C14C 122.41(12) . . ?
N1 C1 C6 122.38(13) . . ?
N1 C1 C2 118.32(13) . . ?
C6 C1 C2 119.29(13) . . ?
C9B C8B H8B 120.8 . . ?
C7B C8B C9B 118.40(12) . . ?
C7B C8B H8B 120.8 . . ?
N3 C23 C18 122.69(12) . . ?
N3 C23 C22 118.30(13) . . ?
C18 C23 C22 119.02(13) . . ?
C23 C18 C19 119.13(13) . . ?
C17 C18 C23 117.42(13) . . ?
C17 C18 C19 123.43(13) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 118.93(12) . . ?
C10 C11 H11 120.5 . . ?
C15B C16B H16B 120.8 . . ?
C17B C16B C15B 118.43(13) . . ?
C17B C16B H16B 120.8 . . ?
C7B C6B C1B 117.63(12) . . ?
C7B C6B C5B 123.17(13) . . ?
C5B C6B C1B 119.20(13) . . ?
N1C C9C C10C 114.41(12) . . ?
N1C C9C C8C 123.45(14) . . ?
C8C C9C C10C 122.14(13) . . ?
N3B C23B C18B 121.93(13) . . ?
N3B C23B C22B 118.34(13) . . ?
C22B C23B C18B 119.73(13) . . ?
N2C C14C C15C 113.52(12) . . ?
N2C C14C C13C 119.60(13) . . ?
C13C C14C C15C 126.88(14) . . ?
C23B C18B C19B 118.93(15) . . ?
C17B C18B C23B 117.72(12) . . ?
C17B C18B C19B 123.35(14) . . ?
C19C C18C C23C 118.81(13) . . ?
C17C C18C C23C 117.43(13) . . ?
C17C C18C C19C 123.75(14) . . ?
C1B C2B H2BA 120.0 . . ?
C3B C2B C1B 120.03(14) . . ?
C3B C2B H2BA 120.0 . . ?
C8B C7B C6B 119.87(13) . . ?
C8B C7B H7B 120.1 . . ?
C6B C7B H7B 120.1 . . ?
N2 C10 C9 116.55(12) . . ?
N2 C10 C11 123.54(12) . . ?
C11 C10 C9 119.84(12) . . ?
N1C C1C C2C 118.48(13) . . ?
N1C C1C C6C 122.14(13) . . ?
C2C C1C C6C 119.37(14) . . ?
N1D C9D C10D 116.29(13) . . ?
N1D C9D C8D 123.05(13) . . ?
C8D C9D C10D 120.66(13) . . ?
N2D C14D C13D 123.72(13) . . ?
N2D C14D C15D 117.50(19) . . ?
N2D C14D C15E 115.0(3) . . ?
C13D C14D C15D 118.30(19) . . ?
C13D C14D C15E 121.1(3) . . ?
C1 C6 C7 117.20(13) . . ?
C1 C6 C5 118.98(14) . . ?
C7 C6 C5 123.79(14) . . ?
N1D C1D C6D 122.28(14) . . ?
N1D C1D C2D 118.16(14) . . ?
C6D C1D C2D 119.56(14) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.24(13) . . ?
C17 C16 H16 120.4 . . ?
N2C C10C C9C 113.70(12) . . ?
N2C C10C C11C 119.44(14) . . ?
C11C C10C C9C 126.86(13) . . ?
N2D C10D C9D 116.94(13) . . ?
N2D C10D C11D 124.07(13) . . ?
C11D C10D C9D 118.99(13) . . ?
C1C C2C H2CA 120.0 . . ?
C3C C2C C1C 120.01(15) . . ?
C3C C2C H2CA 120.0 . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.70(13) . . ?
C7 C8 H8 120.6 . . ?
C7C C6C C1C 117.32(14) . . ?
C5C C6C C1C 119.02(15) . . ?
C5C C6C C7C 123.65(14) . . ?
C14C C13C H13C 119.7 . . ?
C14C C13C C12C 120.60(14) . . ?
C12C C13C H13C 119.7 . . ?
C16B C17B C18B 119.96(13) . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C15C C16C H16C 120.8 . . ?
C17C C16C C15C 118.47(13) . . ?
C17C C16C H16C 120.8 . . ?
C23B C22B H22B 120.1 . . ?
C21B C22B C23B 119.79(16) . . ?
C21B C22B H22B 120.1 . . ?
C9C C8C H8C 120.9 . . ?
C7C C8C C9C 118.27(14) . . ?
C7C C8C H8C 120.9 . . ?
C10D C11D H11D 120.6 . . ?
C10D C11D C12D 118.74(13) . . ?
C12D C11D H11D 120.6 . . ?
C10C C11C H11C 119.6 . . ?
C10C C11C C12C 120.87(13) . . ?
C12C C11C H11C 119.6 . . ?
C2B C3B H3B 119.6 . . ?
C2B C3B C4B 120.79(14) . . ?
C4B C3B H3B 119.6 . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B C3B 120.35(14) . . ?
C5B C4B H4B 119.8 . . ?
C18C C19C H19C 119.8 . . ?
C20C C19C C18C 120.40(14) . . ?
C20C C19C H19C 119.8 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.66(14) . . ?
C20 C19 H19 119.7 . . ?
C23C C22C H22C 120.1 . . ?
C21C C22C C23C 119.85(15) . . ?
C21C C22C H22C 120.1 . . ?
C14D C13D H13D 120.3 . . ?
C14D C13D C12D 119.37(13) . . ?
C12D C13D H13D 120.3 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.09(14) . . ?
C8 C7 H7 120.0 . . ?
C6C C7C H7C 119.9 . . ?
C8C C7C C6C 120.25(14) . . ?
C8C C7C H7C 119.9 . . ?
O1C C12C C13C 122.48(15) . . ?
O1C C12C C11C 121.36(14) . . ?
C11C C12C C13C 116.17(13) . . ?
O1D C12D C11D 122.93(14) . . ?
O1D C12D C13D 119.13(13) . . ?
C13D C12D C11D 117.93(14) . . ?
C22C C21C H21C 119.8 . . ?
C22C C21C C20C 120.45(14) . . ?
C20C C21C H21C 119.8 . . ?
C6B C5B H5B 119.8 . . ?
C4B C5B C6B 120.45(14) . . ?
C4B C5B H5B 119.8 . . ?
C18C C17C H17C 120.0 . . ?
C16C C17C C18C 120.09(14) . . ?
C16C C17C H17C 120.0 . . ?
C2C C3C H3C 119.8 . . ?
C2C C3C C4C 120.48(15) . . ?
C4C C3C H3C 119.8 . . ?
C19C C20C C21C 120.74(14) . . ?
C19C C20C H20C 119.6 . . ?
C21C C20C H20C 119.6 . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B C18B 120.03(16) . . ?
C20B C19B H19B 120.0 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.59(13) . . ?
C16 C17 H17 120.2 . . ?
C1D C6D C5D 119.19(16) . . ?
C7D C6D C1D 117.64(14) . . ?
C7D C6D C5D 123.16(17) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.45(14) . . ?
C21 C22 H22 119.8 . . ?
C22B C21B H21B 119.7 . . ?
C22B C21B C20B 120.66(15) . . ?
C20B C21B H21B 119.7 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.41(15) . . ?
C3 C2 H2 119.8 . . ?
C3C C4C H4C 119.8 . . ?
C5C C4C C3C 120.45(15) . . ?
C5C C4C H4C 119.8 . . ?
N3D C15D C14D 115.3(3) . . ?
N3D C15D C16D 123.5(3) . . ?
C16D C15D C14D 121.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.29(15) . . ?
C4 C5 H5 119.9 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.03(15) . . ?
C4 C3 H3 120.0 . . ?
C6C C5C H5C 119.7 . . ?
C4C C5C C6C 120.66(15) . . ?
C4C C5C H5C 119.7 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.39(14) . . ?
C21 C20 H20 119.8 . . ?
C1D C2D H2D 120.2 . . ?
C3D C2D C1D 119.70(17) . . ?
C3D C2D H2D 120.2 . . ?
C19B C20B C21B 120.85(14) . . ?
C19B C20B H20B 119.6 . . ?
C21B C20B H20B 119.6 . . ?
C22 C21 C20 120.35(14) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N3D C23D C18D 123.2(2) . . ?
N3D C23D C22D 116.5(2) . . ?
C18D C23D C22D 120.0 . . ?
C23D C18D C17D 117.10(19) . . ?
C19D C18D C23D 120.0 . . ?
C19D C18D C17D 122.79(19) . . ?
C18D C19D H19D 120.0 . . ?
C18D C19D C20D 120.0 . . ?
C20D C19D H19D 120.0 . . ?
C19D C20D H20D 120.0 . . ?
C19D C20D C21D 120.0 . . ?
C21D C20D H20D 120.0 . . ?
C20D C21D H21D 120.0 . . ?
C22D C21D C20D 120.0 . . ?
C22D C21D H21D 120.0 . . ?
C23D C22D H22D 120.0 . . ?
C21D C22D C23D 120.0 . . ?
C21D C22D H22D 120.0 . . ?
C9D C8D H8D 120.6 . . ?
C7D C8D C9D 118.76(15) . . ?
C7D C8D H8D 120.6 . . ?
C5 C4 C3 121.00(14) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6D C7D H7D 120.1 . . ?
C8D C7D C6D 119.75(16) . . ?
C8D C7D H7D 120.1 . . ?
C2D C3D H3D 119.6 . . ?
C2D C3D C4D 120.72(17) . . ?
C4D C3D H3D 119.6 . . ?
C3D C4D H4D 119.7 . . ?
C5D C4D C3D 120.56(16) . . ?
C5D C4D H4D 119.7 . . ?
C6D C5D H5D 119.9 . . ?
C4D C5D C6D 120.23(18) . . ?
C4D C5D H5D 119.9 . . ?
C15D C16D H16D 120.7 . . ?
C17D C16D C15D 118.5(3) . . ?
C17D C16D H16D 120.7 . . ?
C18D C17D H17D 120.1 . . ?
C16D C17D C18D 119.8(3) . . ?
C16D C17D H17D 120.1 . . ?
C15E N3E C23E 116.9(6) . . ?
N3E C15E C14D 113.8(5) . . ?
N3E C15E C16E 124.6(6) . . ?
C16E C15E C14D 121.2(5) . . ?
N3E C23E C18E 122.6(5) . . ?
N3E C23E C22E 119.4(5) . . ?
C18E C23E C22E 118.1(4) . . ?
C19E C18E C23E 119.2(4) . . ?
C17E C18E C23E 117.5(4) . . ?
C17E C18E C19E 123.3(5) . . ?
C18E C19E H19E 119.7 . . ?
C20E C19E C18E 120.6(5) . . ?
C20E C19E H19E 119.7 . . ?
C19E C20E H20E 119.6 . . ?
C19E C20E C21E 120.8(5) . . ?
C21E C20E H20E 119.6 . . ?
C20E C21E H21E 118.5 . . ?
C22E C21E C20E 123.0(6) . . ?
C22E C21E H21E 118.5 . . ?
C23E C22E H22E 120.8 . . ?
C21E C22E C23E 118.4(5) . . ?
C21E C22E H22E 120.8 . . ?
C15E C16E H16E 120.4 . . ?
C17E C16E C15E 119.2(5) . . ?
C17E C16E H16E 120.4 . . ?
C18E C17E H17E 120.4 . . ?
C16E C17E C18E 119.2(5) . . ?
C16E C17E H17E 120.4 . . ?

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
O1B C12B C11B C10B -179.39(12) . . . . ?
O1B C12B C13B C14B 179.90(12) . . . . ?
O1 C12 C11 C10 176.34(12) . . . . ?
N2B C14B C15B N3B -2.74(16) . . . . ?
N2B C14B C15B C16B 176.39(11) . . . . ?
N2B C14B C13B C12B -0.50(19) . . . . ?
N2B C10B C11B C12B -0.53(18) . . . . ?
N3B C15B C16B C17B 0.2(2) . . . . ?
N3B C23B C18B C17B -0.10(19) . . . . ?
N3B C23B C18B C19B 179.52(12) . . . . ?
N3B C23B C22B C21B 179.71(13) . . . . ?
N1B C9B C10B N2B 1.58(16) . . . . ?
N1B C9B C10B C11B -176.00(12) . . . . ?
N1B C9B C8B C7B 0.5(2) . . . . ?
N1B C1B C6B C7B 0.12(19) . . . . ?
N1B C1B C6B C5B 179.58(12) . . . . ?
N1B C1B C2B C3B -179.58(12) . . . . ?
N2C C14C C13C C12C 0.2(2) . . . . ?
N2C C10C C11C C12C -0.3(2) . . . . ?
N1 C9 C10 N2 -178.50(11) . . . . ?
N1 C9 C10 C11 -1.33(18) . . . . ?
N1 C9 C8 C7 3.5(2) . . . . ?
N1 C1 C6 C7 3.0(2) . . . . ?
N1 C1 C6 C5 -178.90(14) . . . . ?
N1 C1 C2 C3 179.07(14) . . . . ?
N3 C15 C14 N2 -174.71(11) . . . . ?
N3 C15 C14 C13 6.34(18) . . . . ?
N3 C15 C16 C17 -2.1(2) . . . . ?
N3 C23 C18 C19 179.43(13) . . . . ?
N3 C23 C18 C17 -2.2(2) . . . . ?
N3 C23 C22 C21 -179.08(15) . . . . ?
N1C C9C C10C N2C -5.12(17) . . . . ?
N1C C9C C10C C11C 174.06(13) . . . . ?
N1C C9C C8C C7C 0.8(2) . . . . ?
N1C C1C C2C C3C -179.12(13) . . . . ?
N1C C1C C6C C7C 1.07(19) . . . . ?
N1C C1C C6C C5C -179.91(12) . . . . ?
N3C C23C C18C C19C -178.43(12) . . . . ?
N3C C23C C18C C17C 0.68(19) . . . . ?
N3C C23C C22C C21C 179.67(13) . . . . ?
N3C C15C C14C N2C -1.83(16) . . . . ?
N3C C15C C14C C13C 177.09(13) . . . . ?
N3C C15C C16C C17C 0.0(2) . . . . ?
N1D C9D C10D N2D -156.65(13) . . . . ?
N1D C9D C10D C11D 23.15(19) . . . . ?
N1D C9D C8D C7D -0.4(2) . . . . ?
N1D C1D C6D C7D -0.4(2) . . . . ?
N1D C1D C6D C5D -179.39(15) . . . . ?
N1D C1D C2D C3D 178.03(15) . . . . ?
N2D C14D C13D C12D -0.2(2) . . . . ?
N2D C14D C15D N3D 166.3(3) . . . . ?
N2D C14D C15D C16D -14.9(5) . . . . ?
N2D C14D C15E N3E -178.18(15) . . . . ?
N2D C14D C15E C16E -5.6(3) . . . . ?
N2D C10D C11D C12D -0.1(2) . . . . ?
N3D C15D C16D C17D 5.2(7) . . . . ?
N3D C23D C18D C19D -174.2(3) . . . . ?
N3D C23D C18D C17D 2.1(3) . . . . ?
N3D C23D C22D C21D 174.6(2) . . . . ?
C14B N2B C10B C9B -177.55(11) . . . . ?
C14B N2B C10B C11B 0.16(18) . . . . ?
C14B C15B C16B C17B -178.83(12) . . . . ?
C9B N1B C1B C6B 0.56(18) . . . . ?
C9B N1B C1B C2B -179.37(11) . . . . ?
C9B C10B C11B C12B 176.93(11) . . . . ?
C9B C8B C7B C6B 0.2(2) . . . . ?
C10B N2B C14B C15B -179.14(11) . . . . ?
C10B N2B C14B C13B 0.36(18) . . . . ?
C10B C9B C8B C7B -177.29(12) . . . . ?
C11B C12B C13B C14B 0.13(18) . . . . ?
C23C N3C C15C C14C -178.70(11) . . . . ?
C23C N3C C15C C16C 1.1(2) . . . . ?
C23C C18C C19C C20C -1.2(2) . . . . ?
C23C C18C C17C C16C 0.5(2) . . . . ?
C23C C22C C21C C20C -1.2(2) . . . . ?
C15 N3 C23 C18 0.8(2) . . . . ?
C15 N3 C23 C22 -179.38(13) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C13 C12 C11 C10 -2.93(19) . . . . ?
C1B N1B C9B C10B 177.03(11) . . . . ?
C1B N1B C9B C8B -0.90(19) . . . . ?
C1B C6B C7B C8B -0.5(2) . . . . ?
C1B C6B C5B C4B 0.2(2) . . . . ?
C1B C2B C3B C4B -0.2(2) . . . . ?
C15B N3B C23B C18B 0.52(19) . . . . ?
C15B N3B C23B C22B -179.39(12) . . . . ?
C15B C14B C13B C12B 178.94(12) . . . . ?
C15B C16B C17B C18B 0.2(2) . . . . ?
C12 C13 C14 N2 0.99(19) . . . . ?
C12 C13 C14 C15 179.86(11) . . . . ?
C12 C11 C10 N2 2.0(2) . . . . ?
C12 C11 C10 C9 -174.95(12) . . . . ?
C13B C14B C15B N3B 177.80(12) . . . . ?
C13B C14B C15B C16B -3.1(2) . . . . ?
C13B C12B C11B C10B 0.38(18) . . . . ?
C9 N1 C1 C6 -1.3(2) . . . . ?
C9 N1 C1 C2 -179.92(13) . . . . ?
C9 C8 C7 C6 -1.5(2) . . . . ?
C14 N2 C10 C9 177.51(11) . . . . ?
C14 N2 C10 C11 0.46(19) . . . . ?
C14 C15 C16 C17 177.84(13) . . . . ?
C14 C13 C12 O1 -177.70(12) . . . . ?
C14 C13 C12 C11 1.53(19) . . . . ?
C15C N3C C23C C18C -1.50(19) . . . . ?
C15C N3C C23C C22C 179.39(12) . . . . ?
C15C C14C C13C C12C -178.68(12) . . . . ?
C15C C16C C17C C18C -0.9(2) . . . . ?
C1 N1 C9 C10 175.35(11) . . . . ?
C1 N1 C9 C8 -2.0(2) . . . . ?
C1 C6 C7 C8 -1.5(2) . . . . ?
C1 C6 C5 C4 -0.5(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C8B C9B C10B N2B 179.58(11) . . . . ?
C8B C9B C10B C11B 2.0(2) . . . . ?
C23 N3 C15 C14 -178.58(11) . . . . ?
C23 N3 C15 C16 1.41(19) . . . . ?
C23 C18 C19 C20 -0.1(2) . . . . ?
C23 C18 C17 C16 1.4(2) . . . . ?
C23 C22 C21 C20 -0.6(3) . . . . ?
C18 C23 C22 C21 0.8(2) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C6B C1B C2B C3B 0.5(2) . . . . ?
C9C N1C C1C C2C 176.71(12) . . . . ?
C9C N1C C1C C6C -2.62(19) . . . . ?
C9C C10C C11C C12C -179.41(13) . . . . ?
C9C C8C C7C C6C -2.4(2) . . . . ?
C23B N3B C15B C14B 178.51(11) . . . . ?
C23B N3B C15B C16B -0.59(19) . . . . ?
C23B C18B C17B C16B -0.3(2) . . . . ?
C23B C18B C19B C20B 0.7(2) . . . . ?
C23B C22B C21B C20B 0.8(2) . . . . ?
C14C N2C C10C C9C 178.91(11) . . . . ?
C14C N2C C10C C11C -0.34(19) . . . . ?
C14C C15C C16C C17C 179.88(13) . . . . ?
C14C C13C C12C O1C 179.10(13) . . . . ?
C14C C13C C12C C11C -0.7(2) . . . . ?
C18B C23B C22B C21B -0.2(2) . . . . ?
C18B C19B C20B C21B -0.1(2) . . . . ?
C18C C23C C22C C21C 0.5(2) . . . . ?
C18C C19C C20C C21C 0.6(2) . . . . ?
C2B C1B C6B C7B -179.95(12) . . . . ?
C2B C1B C6B C5B -0.5(2) . . . . ?
C2B C3B C4B C5B 0.0(2) . . . . ?
C7B C6B C5B C4B 179.68(14) . . . . ?
C10 N2 C14 C15 179.11(11) . . . . ?
C10 N2 C14 C13 -1.99(19) . . . . ?
C10 C9 C8 C7 -173.84(13) . . . . ?
C1C N1C C9C C10C -178.01(11) . . . . ?
C1C N1C C9C C8C 1.68(19) . . . . ?
C1C C2C C3C C4C -0.8(2) . . . . ?
C1C C6C C7C C8C 1.5(2) . . . . ?
C1C C6C C5C C4C -1.3(2) . . . . ?
C9D N1D C1D C6D 2.8(2) . . . . ?
C9D N1D C1D C2D -176.81(13) . . . . ?
C9D C10D C11D C12D -179.91(13) . . . . ?
C9D C8D C7D C6D 2.9(3) . . . . ?
C14D N2D C10D C9D 178.84(12) . . . . ?
C14D N2D C10D C11D -1.0(2) . . . . ?
C14D C13D C12D O1D 178.40(14) . . . . ?
C14D C13D C12D C11D -0.9(2) . . . . ?
C14D C15D C16D C17D -173.6(4) . . . . ?
C14D C15E C16E C17E -171.7(3) . . . . ?
C6 C1 C2 C3 0.4(2) . . . . ?
C6 C5 C4 C3 1.2(3) . . . . ?
C1D N1D C9D C10D 177.80(12) . . . . ?
C1D N1D C9D C8D -2.4(2) . . . . ?
C1D C6D C7D C8D -2.5(3) . . . . ?
C1D C6D C5D C4D 1.5(3) . . . . ?
C1D C2D C3D C4D 1.3(3) . . . . ?
C16 C15 C14 N2 5.30(18) . . . . ?
C16 C15 C14 C13 -173.64(12) . . . . ?
C10C N2C C14C C15C 179.39(11) . . . . ?
C10C N2C C14C C13C 0.39(19) . . . . ?
C10C C9C C8C C7C -179.51(13) . . . . ?
C10C C11C C12C O1C -179.06(13) . . . . ?
C10C C11C C12C C13C 0.8(2) . . . . ?
C10D N2D C14D C13D 1.1(2) . . . . ?
C10D N2D C14D C15D 173.1(2) . . . . ?
C10D N2D C14D C15E -174.35(19) . . . . ?
C10D C9D C8D C7D 179.33(15) . . . . ?
C10D C11D C12D O1D -178.20(14) . . . . ?
C10D C11D C12D C13D 1.1(2) . . . . ?
C2C C1C C6C C7C -178.25(12) . . . . ?
C2C C1C C6C C5C 0.77(19) . . . . ?
C2C C3C C4C C5C 0.3(2) . . . . ?
C8 C9 C10 N2 -1.04(18) . . . . ?
C8 C9 C10 C11 176.13(13) . . . . ?
C6C C1C C2C C3C 0.2(2) . . . . ?
C17B C18B C19B C20B -179.67(13) . . . . ?
C16C C15C C14C N2C 178.32(12) . . . . ?
C16C C15C C14C C13C -2.8(2) . . . . ?
C22B C23B C18B C17B 179.82(12) . . . . ?
C22B C23B C18B C19B -0.56(19) . . . . ?
C22B C21B C20B C19B -0.7(2) . . . . ?
C8C C9C C10C N2C 175.19(12) . . . . ?
C8C C9C C10C C11C -5.6(2) . . . . ?
C3B C4B C5B C6B 0.0(2) . . . . ?
C19C C18C C17C C16C 179.59(14) . . . . ?
C19 C18 C17 C16 179.71(14) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C22C C23C C18C C19C 0.66(19) . . . . ?
C22C C23C C18C C17C 179.77(13) . . . . ?
C22C C21C C20C C19C 0.7(2) . . . . ?
C13D C14D C15D N3D -21.3(4) . . . . ?
C13D C14D C15D C16D 157.5(3) . . . . ?
C13D C14D C15E N3E 6.2(2) . . . . ?
C13D C14D C15E C16E 178.7(2) . . . . ?
C7 C6 C5 C4 177.41(16) . . . . ?
C7C C6C C5C C4C 177.69(14) . . . . ?
C5B C6B C7B C8B -179.93(14) . . . . ?
C17C C18C C19C C20C 179.72(14) . . . . ?
C3C C4C C5C C6C 0.8(2) . . . . ?
C19B C18B C17B C16B -179.88(13) . . . . ?
C17 C18 C19 C20 -178.43(15) . . . . ?
C6D C1D C2D C3D -1.6(2) . . . . ?
C22 C23 C18 C19 -0.4(2) . . . . ?
C22 C23 C18 C17 177.98(14) . . . . ?
C2 C1 C6 C7 -178.32(14) . . . . ?
C2 C1 C6 C5 -0.3(2) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C15D N3D C23D C18D 0.7(4) . . . . ?
C15D N3D C23D C22D -173.6(3) . . . . ?
C15D C14D C13D C12D -172.1(2) . . . . ?
C15D C16D C17D C18D -2.0(7) . . . . ?
C5 C6 C7 C8 -179.49(15) . . . . ?
C5C C6C C7C C8C -177.48(14) . . . . ?
C2D C1D C6D C7D 179.21(15) . . . . ?
C2D C1D C6D C5D 0.2(2) . . . . ?
C2D C3D C4D C5D 0.4(3) . . . . ?
C23D N3D C15D C14D 174.3(3) . . . . ?
C23D N3D C15D C16D -4.5(5) . . . . ?
C23D C18D C19D C20D 0.0 . . . . ?
C23D C18D C17D C16D -1.4(6) . . . . ?
C18D C23D C22D C21D 0.0 . . . . ?
C18D C19D C20D C21D 0.0 . . . . ?
C19D C18D C17D C16D 174.8(3) . . . . ?
C19D C20D C21D C22D 0.0 . . . . ?
C20D C21D C22D C23D 0.0 . . . . ?
C22D C23D C18D C19D 0.0 . . . . ?
C22D C23D C18D C17D 176.3(3) . . . . ?
C8D C9D C10D N2D 23.6(2) . . . . ?
C8D C9D C10D C11D -156.64(14) . . . . ?
C7D C6D C5D C4D -177.41(18) . . . . ?
C3D C4D C5D C6D -1.9(3) . . . . ?
C5D C6D C7D C8D 176.45(18) . . . . ?
C17D C18D C19D C20D -176.1(3) . . . . ?
N3E C15E C16E C17E -0.04(7) . . . . ?
N3E C23E C18E C19E -179.98(4) . . . . ?
N3E C23E C18E C17E -0.06(7) . . . . ?
N3E C23E C22E C21E 179.94(4) . . . . ?
C15E C14D C13D C12D 175.0(2) . . . . ?
C15E N3E C23E C18E 0.03(3) . . . . ?
C15E N3E C23E C22E 179.97(3) . . . . ?
C15E C16E C17E C18E 0.01(9) . . . . ?
C23E N3E C15E C14D 172.3(3) . . . . ?
C23E N3E C15E C16E 0.02(3) . . . . ?
C23E C18E C19E C20E -0.02(9) . . . . ?
C23E C18E C17E C16E 0.03(9) . . . . ?
C18E C23E C22E C21E -0.11(7) . . . . ?
C18E C19E C20E C21E 0.01(10) . . . . ?
C19E C18E C17E C16E 179.96(6) . . . . ?
C19E C20E C21E C22E -0.05(10) . . . . ?
C20E C21E C22E C23E 0.10(9) . . . . ?
C22E C23E C18E C19E 0.07(7) . . . . ?
C22E C23E C18E C17E 180.00(5) . . . . ?
C17E C18E C19E C20E -179.94(6) . . . . ?

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

data_mc176
_database_code_depnum_ccdc_archive 'CCDC 1572596'
_audit_update_record             
;
2018-01-17 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mc176               
;
PROBLEM: Check Calcd Resid. Dens.  0.77A   From Ag2C            3.36 eA-3
RESPONSE: the high residual peak is due an insufficient absorption correction due to the high anisotropy of the crystal
;
# Added during the CSD deposition process: Wednesday 17 January 2018 05:10 PM
# end Validation Reply Form

_audit_creation_date             2018-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C46 H30 Ag2 N6 O2, 2(B F4), 0.5(C2 H3 N), 0.5(O)'
_chemical_formula_sum            'C47 H31.50 Ag2 B2 F8 N6.50 O2.50'
_chemical_formula_weight         1116.65
_chemical_melting_point          ?
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   13.5216(5)
_cell_length_b                   14.9223(6)
_cell_length_c                   21.6131(8)
_cell_angle_alpha                87.526(3)
_cell_angle_beta                 80.106(3)
_cell_angle_gamma                85.894(3)
_cell_volume                     4283.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15538
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0540
_cell_measurement_theta_min      3.5770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.088
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 6 9 0.0316
-6 -6 -9 0.0316
4 2 -10 0.0506
-4 -2 10 0.0506
3 -8 -6 0.0335
-3 8 6 0.0335
8 2 8 0.0216
-8 1 -6 0.0368

_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49184
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.680
_diffrn_reflns_theta_min         2.970
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2303
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -19.00   1.00    7.50    --  -41.77 -38.00  30.00   95
  2  ω   -120.00  -5.00   1.00    7.50    --  -41.77 -19.00 120.00  115
  3  ω    -64.00  31.00   1.00    7.50    --  -41.77  38.00  30.00   95
  4  ω      1.00  82.00   1.00    7.50    --   41.77 -99.00 120.00   81
  5  ω     23.00  97.00   1.00    7.50    --   41.77-125.00  30.00   74
  6  ω     10.00 116.00   1.00    7.50    --   41.77  77.00-120.00  106
  7  ω     87.00 178.00   1.00   30.00    --  111.00  30.00 -30.00   91
  8  ω     36.00 116.00   1.00   30.00    --  111.00-111.00 150.00   80
  9  ω     37.00 142.00   1.00   30.00    --  111.00 -77.00-180.00  105
 10  ω     87.00 178.00   1.00   30.00    --  111.00  45.00 -90.00   91
 11  ω     83.00 178.00   1.00   30.00    --  111.00  61.00-180.00   95
 12  ω     40.00 135.00   1.00   30.00    --  111.00 -45.00-180.00   95
 13  ω     40.00 135.00   1.00   30.00    --  111.00 -45.00 -60.00   95
 14  ω     36.00 116.00   1.00   30.00    --  111.00-111.00 -60.00   80
 15  ω     66.00 178.00   1.00   30.00    --  111.00  15.00 -90.00  112
 16  ω     36.00 116.00   1.00   30.00    --  111.00-111.00-150.00   80
 17  ω     36.00 116.00   1.00   30.00    --  111.00-111.00  90.00   80
 18  ω     36.00 116.00   1.00   30.00    --  111.00-111.00 -30.00   80
 19  ω     41.00 139.00   1.00   30.00    --  111.00 -61.00  90.00   98
 20  ω     30.00 109.00   1.00   30.00    --  111.00 -94.00   0.00   79
 21  ω     87.00 166.00   1.00   30.00    --  111.00  45.00-150.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12967
_reflns_number_total             17514
_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 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.249
_refine_diff_density_min         -1.964
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         17514
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+19.3392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1768
_refine_special_details          
'the high residual peak is due an insufficient absorption correction due to the high anisotropy of the crystal'
_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, All O(H) groups
2. Restrained distances
 F3-B1 \\sim F4-B1 \\sim F2-B1 \\sim F1-B1
 with sigma of 0.02
3. Others
 Sof(O5A)=1-FVAR(1)
 Sof(O5)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C45(H45), C44(H44), C17(H17), C25(H25), C22(H22), C21(H21), C16(H16),
 C19(H19), C40(H40), C42(H42), C31(H31), C13(H13), C43(H43), C39(H39), C7B(H7B),
  C25B(H25B), C30B(H30B), C36(H36), C31B(H31B), C34(H34), C30(H30), C8(H8),
 C13B(H13B), C2B(H2BA), C20(H20), C36B(H36B), C8B(H8B), C16B(H16B), C3B(H3B),
 C27B(H27B), C26(H26), C26B(H26B), C11(H11), C28B(H28B), C4B(H4B), C11B(H11B),
 C7(H7), C28(H28), C22B(H22B), C2(H2A), C34B(H34B), C17B(H17B), C19B(H19B),
 C27(H27), C40B(H40B), C39B(H39B), C42B(H42B), C5B(H5B), C45B(H45B), C21B(H21B),
  C3(H3), C20B(H20B), C5(H5), C44B(H44B), C4(H4), C43B(H43B)
4.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C)
4.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1), O1B(H1B), O2B(H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ag2 Ag 0.46659(3) 0.22841(3) 0.14309(2) 0.03524(11) Uani 1 1 d . . . . .
Ag1 Ag 0.64317(3) 0.21741(3) 0.20546(2) 0.04033(12) Uani 1 1 d . . . . .
F5 F 0.1574(4) 0.2399(3) 0.4690(2) 0.0652(11) Uani 1 1 d . . . . .
F7B F 0.3803(4) 0.6088(3) 0.3648(3) 0.0727(14) Uani 1 1 d . . . . .
F6B F 0.3180(4) 0.7498(3) 0.3447(2) 0.0766(14) Uani 1 1 d . . . . .
N3 N 0.5246(3) 0.3466(3) 0.0893(2) 0.0349(10) Uani 1 1 d . . . . .
N4B N -0.1085(3) 0.8360(4) 0.7142(3) 0.0408(12) Uani 1 1 d . . . . .
F5B F 0.4644(4) 0.6959(3) 0.2868(3) 0.0803(15) Uani 1 1 d . . . . .
N6 N 0.4090(3) 0.1177(3) 0.2046(2) 0.0338(10) Uani 1 1 d . . . . .
N1B N 0.0278(4) 0.6236(3) 0.5894(2) 0.0410(11) Uani 1 1 d . . . . .
N5 N 0.4704(4) 0.2679(3) 0.2608(2) 0.0401(11) Uani 1 1 d . . . . .
N2 N 0.6452(4) 0.1866(3) 0.0894(3) 0.0409(11) Uani 1 1 d . . . . .
N3B N 0.1348(4) 0.8674(4) 0.7085(3) 0.0448(12) Uani 1 1 d . . . . .
F2B F -0.3430(5) 0.7469(4) 1.0671(3) 0.0938(19) Uani 1 1 d . . . . .
F8B F 0.4568(4) 0.7282(4) 0.3877(3) 0.0863(16) Uani 1 1 d . . . . .
O2 O 0.2901(5) 0.3579(4) 0.4218(3) 0.0656(14) Uani 1 1 d . . . . .
H2 H 0.2705 0.3151 0.4446 0.098 Uiso 1 1 calc GR . . . .
F3 F 0.8228(5) 0.2202(4) -0.1671(3) 0.0907(17) Uani 1 1 d D . . . .
N4 N 0.6367(4) 0.3646(3) 0.2131(3) 0.0415(12) Uani 1 1 d . . . . .
N1 N 0.6588(4) 0.0704(3) 0.1939(3) 0.0454(13) Uani 1 1 d . . . . .
O1 O 0.8282(4) 0.1077(4) -0.0737(3) 0.0647(14) Uani 1 1 d . . . . .
H1 H 0.8486 0.1519 -0.0945 0.097 Uiso 1 1 calc GR . . . .
N6B N 0.1486(4) 0.5753(4) 0.7113(3) 0.0478(13) Uani 1 1 d . . . . .
N5B N -0.0305(4) 0.6731(4) 0.7628(3) 0.0448(12) Uani 1 1 d . . . . .
N2B N 0.1333(4) 0.7759(4) 0.5978(3) 0.0445(12) Uani 1 1 d . . . . .
F4B F -0.3294(4) 0.6982(4) 0.9684(3) 0.0884(17) Uani 1 1 d . . . . .
O1B O 0.3125(5) 0.8744(4) 0.4406(3) 0.0667(15) Uani 1 1 d . . . . .
H1B H 0.3382 0.8332 0.4181 0.100 Uiso 1 1 calc GR . . . .
F6 F 0.2581(5) 0.1186(4) 0.4858(3) 0.102(2) Uani 1 1 d . . . . .
F1B F -0.2735(6) 0.8358(4) 0.9850(3) 0.111(2) Uani 1 1 d . . . . .
C23 C 0.4781(4) 0.4300(4) 0.1035(3) 0.0356(12) Uani 1 1 d . . . . .
C38 C 0.3959(4) 0.1236(4) 0.2663(3) 0.0396(13) Uani 1 1 d . . . . .
C18 C 0.5244(5) 0.5096(4) 0.0787(3) 0.0411(13) Uani 1 1 d . . . . .
O2B O -0.1775(5) 0.5715(4) 0.9305(3) 0.0738(16) Uani 1 1 d . . . . .
H2B H -0.2142 0.6104 0.9501 0.111 Uiso 1 1 calc GR . . . .
C24 C 0.7081(5) 0.4144(4) 0.1770(3) 0.0442(15) Uani 1 1 d . . . . .
C15 C 0.6123(4) 0.3390(4) 0.0515(3) 0.0387(13) Uani 1 1 d . . . . .
C45 C 0.4204(4) 0.0292(4) 0.1133(3) 0.0368(12) Uani 1 1 d . . . . .
H45 H 0.4273 0.0810 0.0878 0.044 Uiso 1 1 calc R . . . .
C33 C 0.4778(5) 0.3504(4) 0.2823(3) 0.0436(14) Uani 1 1 d . . . . .
C46 C 0.4086(4) 0.0347(4) 0.1786(3) 0.0341(12) Uani 1 1 d . . . . .
C24B C -0.1175(4) 0.9219(4) 0.6902(3) 0.0417(14) Uani 1 1 d . . . . .
C14B C 0.1672(4) 0.8611(5) 0.5959(3) 0.0453(15) Uani 1 1 d . . . . .
C41 C 0.3957(4) -0.0442(4) 0.2176(3) 0.0393(13) Uani 1 1 d . . . . .
C37 C 0.4017(4) 0.2148(4) 0.2922(3) 0.0419(14) Uani 1 1 d . . . . .
C44 C 0.4217(5) -0.0531(4) 0.0868(3) 0.0427(14) Uani 1 1 d . . . . .
H44 H 0.4295 -0.0568 0.0434 0.051 Uiso 1 1 calc R . . . .
C17 C 0.6170(5) 0.4979(5) 0.0365(3) 0.0492(16) Uani 1 1 d . . . . .
H17 H 0.6483 0.5481 0.0179 0.059 Uiso 1 1 calc R . . . .
C32 C 0.5561(5) 0.4059(4) 0.2466(3) 0.0432(14) Uani 1 1 d . . . . .
C10 C 0.6877(4) 0.1010(5) 0.0834(4) 0.0494(17) Uani 1 1 d . . . . .
C25 C 0.7897(5) 0.3702(5) 0.1388(3) 0.0490(16) Uani 1 1 d . . . . .
H25 H 0.7962 0.3078 0.1392 0.059 Uiso 1 1 calc R . . . .
C22 C 0.3847(4) 0.4368(4) 0.1437(3) 0.0380(12) Uani 1 1 d . . . . .
H22 H 0.3535 0.3849 0.1592 0.046 Uiso 1 1 calc R . . . .
C21 C 0.3391(5) 0.5196(4) 0.1604(3) 0.0443(14) Uani 1 1 d . . . . .
H21 H 0.2774 0.5235 0.1872 0.053 Uiso 1 1 calc R . . . .
C16 C 0.6604(5) 0.4151(5) 0.0230(3) 0.0440(14) Uani 1 1 d . . . . .
H16 H 0.7210 0.4082 -0.0047 0.053 Uiso 1 1 calc R . . . .
F8 F 0.1959(6) 0.2128(5) 0.5651(3) 0.120(3) Uani 1 1 d . . . . .
C19 C 0.4758(5) 0.5938(4) 0.0968(3) 0.0475(16) Uani 1 1 d . . . . .
H19 H 0.5052 0.6465 0.0813 0.057 Uiso 1 1 calc R . . . .
C15B C 0.1429(4) 0.9115(5) 0.6546(4) 0.0478(16) Uani 1 1 d . . . . .
C23B C 0.1109(4) 0.9125(5) 0.7644(4) 0.0493(17) Uani 1 1 d . . . . .
C46B C 0.2266(6) 0.5301(5) 0.6736(3) 0.0499(17) Uani 1 1 d . . . . .
C1B C -0.0120(5) 0.5412(4) 0.5988(3) 0.0441(15) Uani 1 1 d . . . . .
C40 C 0.3817(4) -0.0346(5) 0.2828(3) 0.0452(15) Uani 1 1 d . . . . .
H40 H 0.3734 -0.0852 0.3094 0.054 Uiso 1 1 calc R . . . .
C1 C 0.6441(5) 0.0142(5) 0.2458(4) 0.0517(18) Uani 1 1 d . . . . .
C33B C -0.1007(5) 0.7242(5) 0.7978(3) 0.0455(15) Uani 1 1 d . . . . .
C42 C 0.3978(5) -0.1274(4) 0.1888(3) 0.0453(15) Uani 1 1 d . . . . .
H42 H 0.3899 -0.1797 0.2136 0.054 Uiso 1 1 calc R . . . .
C9B C 0.1168(5) 0.6342(5) 0.5522(3) 0.0467(16) Uani 1 1 d . . . . .
C31 C 0.5445(5) 0.5019(4) 0.2478(3) 0.0471(15) Uani 1 1 d . . . . .
H31 H 0.4882 0.5301 0.2719 0.057 Uiso 1 1 calc R . . . .
C14 C 0.6621(4) 0.2456(5) 0.0421(3) 0.0436(15) Uani 1 1 d . . . . .
C13 C 0.7238(5) 0.2239(5) -0.0145(3) 0.0479(15) Uani 1 1 d . . . . .
H13 H 0.7354 0.2656 -0.0477 0.057 Uiso 1 1 calc R . . . .
C9 C 0.6704(4) 0.0384(4) 0.1375(4) 0.0460(15) Uani 1 1 d . . . . .
C43 C 0.4111(5) -0.1320(4) 0.1252(4) 0.0474(16) Uani 1 1 d . . . . .
H43 H 0.4133 -0.1875 0.1068 0.057 Uiso 1 1 calc R . . . .
C39 C 0.3799(4) 0.0482(5) 0.3075(3) 0.0427(14) Uani 1 1 d . . . . .
H39 H 0.3683 0.0547 0.3508 0.051 Uiso 1 1 calc R . . . .
C32B C -0.1222(4) 0.8195(5) 0.7762(3) 0.0458(15) Uani 1 1 d . . . . .
F3B F -0.4416(6) 0.8052(4) 0.9997(3) 0.113(2) Uani 1 1 d . . . . .
C7B C 0.1346(6) 0.4786(5) 0.5295(3) 0.0541(19) Uani 1 1 d . . . . .
H7B H 0.1704 0.4302 0.5085 0.065 Uiso 1 1 calc R . . . .
C25B C -0.1021(4) 0.9366(4) 0.6252(3) 0.0446(15) Uani 1 1 d . . . . .
H25B H -0.0892 0.8879 0.5989 0.053 Uiso 1 1 calc R . . . .
C30B C -0.1573(4) 0.9747(5) 0.7970(3) 0.0499(17) Uani 1 1 d . . . . .
H30B H -0.1744 1.0208 0.8253 0.060 Uiso 1 1 calc R . . . .
C29B C -0.1404(4) 0.9958(5) 0.7315(4) 0.0496(17) Uani 1 1 d . . . . .
C36 C 0.3385(5) 0.2404(5) 0.3467(3) 0.0467(15) Uani 1 1 d . . . . .
H36 H 0.2917 0.2025 0.3682 0.056 Uiso 1 1 calc R . . . .
C10B C 0.1568(5) 0.7256(5) 0.5485(3) 0.0455(15) Uani 1 1 d . . . . .
C31B C -0.1490(5) 0.8897(5) 0.8186(3) 0.0489(16) Uani 1 1 d . . . . .
H31B H -0.1609 0.8770 0.8616 0.059 Uiso 1 1 calc R . . . .
C34 C 0.4163(5) 0.3826(5) 0.3355(3) 0.0488(15) Uani 1 1 d . . . . .
H34 H 0.4212 0.4404 0.3487 0.059 Uiso 1 1 calc R . . . .
C37B C -0.0101(5) 0.5849(5) 0.7816(3) 0.0462(15) Uani 1 1 d . . . . .
C6B C 0.0428(6) 0.4642(5) 0.5698(3) 0.0527(18) Uani 1 1 d . . . . .
C30 C 0.6155(6) 0.5514(5) 0.2138(3) 0.0517(17) Uani 1 1 d . . . . .
H30 H 0.6081 0.6137 0.2154 0.062 Uiso 1 1 calc R . . . .
C35B C -0.1317(5) 0.6074(5) 0.8746(3) 0.0508(16) Uani 1 1 d . . . . .
C12B C 0.2527(5) 0.8403(5) 0.4924(3) 0.0492(15) Uani 1 1 d . . . . .
C8 C 0.6665(5) -0.0568(5) 0.1283(4) 0.0536(17) Uani 1 1 d . . . . .
H8 H 0.6746 -0.0788 0.0880 0.064 Uiso 1 1 calc R . . . .
C12 C 0.7681(5) 0.1349(5) -0.0188(4) 0.0496(16) Uani 1 1 d . . . . .
C13B C 0.2244(5) 0.8953(5) 0.5426(3) 0.0493(16) Uani 1 1 d . . . . .
H13B H 0.2436 0.9541 0.5406 0.059 Uiso 1 1 calc R . . . .
C2B C -0.1046(6) 0.5328(4) 0.6383(3) 0.0492(16) Uani 1 1 d . . . . .
H2BA H -0.1400 0.5835 0.6565 0.059 Uiso 1 1 calc R . . . .
C29 C 0.6993(5) 0.5111(4) 0.1763(3) 0.0480(16) Uani 1 1 d . . . . .
C38B C 0.0719(6) 0.5349(5) 0.7420(3) 0.0514(17) Uani 1 1 d . . . . .
F2 F 0.9754(5) 0.2488(5) -0.2158(5) 0.162(4) Uani 1 1 d D . . . .
C20 C 0.3855(6) 0.5982(4) 0.1370(3) 0.0500(17) Uani 1 1 d . . . . .
H20 H 0.3547 0.6539 0.1490 0.060 Uiso 1 1 calc R . . . .
F7 F 0.0937(5) 0.1254(6) 0.5250(3) 0.124(3) Uani 1 1 d . . . . .
C6 C 0.6396(5) -0.0822(5) 0.2390(4) 0.0575(19) Uani 1 1 d . . . . .
C36B C -0.0623(6) 0.5507(5) 0.8374(4) 0.0562(18) Uani 1 1 d . . . . .
H36B H -0.0510 0.4909 0.8498 0.067 Uiso 1 1 calc R . . . .
C8B C 0.1715(6) 0.5599(5) 0.5206(3) 0.0523(17) Uani 1 1 d . . . . .
H8B H 0.2323 0.5677 0.4940 0.063 Uiso 1 1 calc R . . . .
C16B C 0.1300(5) 1.0087(5) 0.6507(4) 0.0531(17) Uani 1 1 d . . . . .
H16B H 0.1366 1.0399 0.6122 0.064 Uiso 1 1 calc R . . . .
C35 C 0.3483(6) 0.3273(5) 0.3683(3) 0.0512(16) Uani 1 1 d . . . . .
C3B C -0.1433(7) 0.4502(5) 0.6501(4) 0.061(2) Uani 1 1 d . . . . .
H3B H -0.2048 0.4445 0.6763 0.073 Uiso 1 1 calc R . . . .
C27B C -0.1262(6) 1.0969(5) 0.6410(5) 0.061(2) Uani 1 1 d . . . . .
H27B H -0.1271 1.1554 0.6243 0.073 Uiso 1 1 calc R . . . .
C26 C 0.8606(5) 0.4191(6) 0.1006(4) 0.0584(19) Uani 1 1 d . . . . .
H26 H 0.9141 0.3894 0.0749 0.070 Uiso 1 1 calc R . . . .
C26B C -0.1056(5) 1.0226(5) 0.5995(4) 0.0554(18) Uani 1 1 d . . . . .
H26B H -0.0948 1.0324 0.5561 0.066 Uiso 1 1 calc R . . . .
C11 C 0.7479(5) 0.0734(5) 0.0282(4) 0.0512(16) Uani 1 1 d . . . . .
H11 H 0.7737 0.0141 0.0238 0.061 Uiso 1 1 calc R . . . .
C28B C -0.1445(5) 1.0826(5) 0.7046(4) 0.0546(18) Uani 1 1 d . . . . .
H28B H -0.1600 1.1315 0.7306 0.066 Uiso 1 1 calc R . . . .
C4B C -0.0883(8) 0.3734(5) 0.6219(4) 0.071(3) Uani 1 1 d . . . . .
H4B H -0.1140 0.3172 0.6306 0.085 Uiso 1 1 calc R . . . .
C11B C 0.2189(5) 0.7541(5) 0.4929(3) 0.0512(16) Uani 1 1 d . . . . .
H11B H 0.2364 0.7175 0.4584 0.061 Uiso 1 1 calc R . . . .
C7 C 0.6509(5) -0.1126(5) 0.1786(4) 0.061(2) Uani 1 1 d . . . . .
H7 H 0.6476 -0.1736 0.1727 0.073 Uiso 1 1 calc R . . . .
C28 C 0.7739(6) 0.5578(5) 0.1373(4) 0.0570(19) Uani 1 1 d . . . . .
H28 H 0.7694 0.6203 0.1370 0.068 Uiso 1 1 calc R . . . .
F1 F 0.8538(6) 0.3547(5) -0.2117(5) 0.162(4) Uani 1 1 d D . . . .
C22B C 0.0969(5) 0.8647(6) 0.8215(4) 0.0577(19) Uani 1 1 d . . . . .
H22B H 0.1049 0.8022 0.8218 0.069 Uiso 1 1 calc R . . . .
C2 C 0.6318(5) 0.0477(5) 0.3049(4) 0.0548(18) Uani 1 1 d . . . . .
H2A H 0.6346 0.1092 0.3094 0.066 Uiso 1 1 calc R . . . .
C34B C -0.1539(6) 0.6944(5) 0.8563(4) 0.0560(18) Uani 1 1 d . . . . .
H34B H -0.2013 0.7318 0.8809 0.067 Uiso 1 1 calc R . . . .
C18B C 0.0972(5) 1.0087(5) 0.7640(4) 0.0571(19) Uani 1 1 d . . . . .
C17B C 0.1077(5) 1.0524(5) 0.7059(4) 0.0583(19) Uani 1 1 d . . . . .
H17B H 0.0992 1.1148 0.7043 0.070 Uiso 1 1 calc R . . . .
C19B C 0.0733(5) 1.0514(6) 0.8214(4) 0.062(2) Uani 1 1 d . . . . .
H19B H 0.0657 1.1138 0.8220 0.074 Uiso 1 1 calc R . . . .
C27 C 0.8520(6) 0.5145(6) 0.1003(4) 0.064(2) Uani 1 1 d . . . . .
H27 H 0.9000 0.5472 0.0747 0.077 Uiso 1 1 calc R . . . .
C41B C 0.2242(7) 0.4338(6) 0.6670(4) 0.064(2) Uani 1 1 d . . . . .
C40B C 0.1418(8) 0.3928(6) 0.7018(4) 0.069(2) Uani 1 1 d . . . . .
H40B H 0.1397 0.3308 0.6996 0.083 Uiso 1 1 calc R . . . .
C39B C 0.0649(7) 0.4381(5) 0.7383(4) 0.065(2) Uani 1 1 d . . . . .
H39B H 0.0101 0.4091 0.7601 0.078 Uiso 1 1 calc R . . . .
C42B C 0.3024(7) 0.3885(6) 0.6284(5) 0.072(3) Uani 1 1 d . . . . .
H42B H 0.3027 0.3266 0.6251 0.086 Uiso 1 1 calc R . . . .
C5B C 0.0003(7) 0.3802(5) 0.5829(4) 0.064(2) Uani 1 1 d . . . . .
H5B H 0.0339 0.3289 0.5645 0.076 Uiso 1 1 calc R . . . .
C45B C 0.3043(6) 0.5738(6) 0.6394(4) 0.060(2) Uani 1 1 d . . . . .
H45B H 0.3056 0.6356 0.6427 0.072 Uiso 1 1 calc R . . . .
C21B C 0.0714(6) 0.9082(7) 0.8777(4) 0.069(2) Uani 1 1 d . . . . .
H21B H 0.0613 0.8753 0.9155 0.082 Uiso 1 1 calc R . . . .
N7 N 0.3967(8) 0.7662(8) 0.6151(5) 0.102(3) Uani 1 1 d . . . . .
C3 C 0.6153(6) -0.0082(6) 0.3581(5) 0.070(2) Uani 1 1 d . . . . .
H3 H 0.6062 0.0155 0.3979 0.084 Uiso 1 1 calc R . . . .
C20B C 0.0609(6) 1.0022(7) 0.8770(5) 0.076(3) Uani 1 1 d . . . . .
H20B H 0.0453 1.0318 0.9148 0.091 Uiso 1 1 calc R . . . .
C5 C 0.6235(6) -0.1356(6) 0.2945(5) 0.066(2) Uani 1 1 d . . . . .
H5 H 0.6206 -0.1973 0.2913 0.079 Uiso 1 1 calc R . . . .
B2B B 0.4030(7) 0.6938(5) 0.3450(4) 0.054(2) Uani 1 1 d . . . . .
C44B C 0.3810(6) 0.5283(7) 0.6002(4) 0.071(3) Uani 1 1 d . . . . .
H44B H 0.4333 0.5595 0.5774 0.086 Uiso 1 1 calc R . . . .
C4 C 0.6123(7) -0.1020(6) 0.3511(5) 0.075(3) Uani 1 1 d . . . . .
H4 H 0.6023 -0.1401 0.3865 0.090 Uiso 1 1 calc R . . . .
C43B C 0.3803(8) 0.4352(7) 0.5944(5) 0.083(3) Uani 1 1 d . . . . .
H43B H 0.4321 0.4046 0.5679 0.100 Uiso 1 1 calc R . . . .
C48 C 0.4529(10) 0.7791(8) 0.5702(7) 0.090(3) Uani 1 1 d . . . . .
B2 B 0.1784(8) 0.1741(7) 0.5130(5) 0.063(2) Uani 1 1 d . . . . .
F4 F 0.9130(9) 0.3117(9) -0.1240(4) 0.207(6) Uani 1 1 d D . . . .
C47 C 0.5218(12) 0.7975(14) 0.5135(7) 0.165(8) Uani 1 1 d . . . . .
H47A H 0.4893 0.8387 0.4868 0.248 Uiso 1 1 calc GR . . . .
H47B H 0.5425 0.7426 0.4921 0.248 Uiso 1 1 calc GR . . . .
H47C H 0.5796 0.8236 0.5237 0.248 Uiso 1 1 calc GR . . . .
B1B B -0.3402(11) 0.7704(6) 1.0042(5) 0.084(4) Uani 1 1 d . . . . .
B1 B 0.8919(7) 0.2830(6) -0.1788(5) 0.092(4) Uani 1 1 d D . . . .
Ag2C Ag 0.14185(4) 0.72126(3) 0.70967(2) 0.04456(13) Uani 1 1 d . . . A 2
Ag1C Ag -0.03815(3) 0.73180(3) 0.65076(2) 0.03924(12) Uani 1 1 d . . . A 2
O5 O -0.0170(14) 0.7489(9) 0.9987(10) 0.192(10) Uani 0.830(18) 1 d . . P B 1
O5A O -0.102(2) 0.7678(18) 1.0690(16) 0.053(11) Uani 0.170(18) 1 d . . P B 2


_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
Ag2 Ag1 2.9285(6) . ?
Ag2 N3 2.188(5) . ?
Ag2 N6 2.179(5) . ?
Ag2 N2 2.540(5) . ?
Ag1 N5 2.515(5) . ?
Ag1 N2 2.565(6) . ?
Ag1 N4 2.205(5) . ?
Ag1 N1 2.209(5) . ?
F5 B2 1.387(11) . ?
F7B B2B 1.359(9) . ?
F6B B2B 1.373(9) . ?
N3 C23 1.377(8) . ?
N3 C15 1.319(8) . ?
N4B C24B 1.368(9) . ?
N4B C32B 1.335(9) . ?
N4B Ag1C 2.173(5) . ?
F5B B2B 1.383(10) . ?
N6 C38 1.321(8) . ?
N6 C46 1.382(7) . ?
N1B C1B 1.371(9) . ?
N1B C9B 1.343(9) . ?
N1B Ag1C 2.176(5) . ?
N5 C33 1.351(8) . ?
N5 C37 1.339(9) . ?
N2 C10 1.364(8) . ?
N2 C14 1.321(9) . ?
N3B C15B 1.303(9) . ?
N3B C23B 1.387(9) . ?
N3B Ag2C 2.175(6) . ?
F2B B1B 1.384(13) . ?
F8B B2B 1.404(11) . ?
O2 H2 0.8200 . ?
O2 C35 1.360(8) . ?
F3 B1 1.357(9) . ?
N4 C24 1.374(9) . ?
N4 C32 1.327(9) . ?
N1 C1 1.366(9) . ?
N1 C9 1.310(9) . ?
O1 H1 0.8200 . ?
O1 C12 1.377(8) . ?
N6B C46B 1.372(9) . ?
N6B C38B 1.303(10) . ?
N6B Ag2C 2.172(6) . ?
N5B C33B 1.324(9) . ?
N5B C37B 1.384(9) . ?
N5B Ag2C 2.553(6) . ?
N5B Ag1C 2.555(6) . ?
N2B C14B 1.378(9) . ?
N2B C10B 1.311(9) . ?
N2B Ag2C 2.537(6) . ?
N2B Ag1C 2.522(6) . ?
F4B B1B 1.338(12) . ?
O1B H1B 0.8200 . ?
O1B C12B 1.366(9) . ?
F6 B2 1.374(11) . ?
F1B B1B 1.379(12) . ?
C23 C18 1.423(8) . ?
C23 C22 1.404(9) . ?
C38 C37 1.505(9) . ?
C38 C39 1.411(9) . ?
C18 C17 1.420(10) . ?
C18 C19 1.415(9) . ?
O2B H2B 0.8200 . ?
O2B C35B 1.365(9) . ?
C24 C25 1.401(10) . ?
C24 C29 1.438(9) . ?
C15 C16 1.414(9) . ?
C15 C14 1.511(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.399(9) . ?
C45 C44 1.375(8) . ?
C33 C32 1.481(10) . ?
C33 C34 1.380(9) . ?
C46 C41 1.422(8) . ?
C24B C25B 1.394(10) . ?
C24B C29B 1.431(8) . ?
C14B C15B 1.479(10) . ?
C14B C13B 1.373(10) . ?
C41 C40 1.401(9) . ?
C41 C42 1.408(9) . ?
C37 C36 1.383(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.412(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.351(10) . ?
C32 C31 1.430(9) . ?
C10 C9 1.461(11) . ?
C10 C11 1.385(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(10) . ?
C22 H22 0.9300 . ?
C22 C21 1.374(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.404(10) . ?
C16 H16 0.9300 . ?
F8 B2 1.349(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(11) . ?
C15B C16B 1.450(10) . ?
C23B C22B 1.389(11) . ?
C23B C18B 1.434(10) . ?
C46B C41B 1.454(11) . ?
C46B C45B 1.366(12) . ?
C1B C6B 1.429(9) . ?
C1B C2B 1.399(11) . ?
C40 H40 0.9300 . ?
C40 C39 1.364(10) . ?
C1 C6 1.460(10) . ?
C1 C2 1.372(11) . ?
C33B C32B 1.501(10) . ?
C33B C34B 1.412(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.361(10) . ?
C9B C10B 1.496(10) . ?
C9B C8B 1.420(9) . ?
C31 H31 0.9300 . ?
C31 C30 1.349(11) . ?
C14 C13 1.393(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.416(9) . ?
C9 C8 1.449(10) . ?
C43 H43 0.9300 . ?
C39 H39 0.9300 . ?
C32B C31B 1.410(9) . ?
F3B B1B 1.448(16) . ?
C7B H7B 0.9300 . ?
C7B C6B 1.413(12) . ?
C7B C8B 1.338(11) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.377(10) . ?
C30B H30B 0.9300 . ?
C30B C29B 1.420(11) . ?
C30B C31B 1.336(11) . ?
C29B C28B 1.397(11) . ?
C36 H36 0.9300 . ?
C36 C35 1.420(10) . ?
C10B C11B 1.412(10) . ?
C31B H31B 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.364(11) . ?
C37B C38B 1.459(10) . ?
C37B C36B 1.386(10) . ?
C6B C5B 1.415(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.390(11) . ?
C35B C36B 1.388(11) . ?
C35B C34B 1.368(11) . ?
C12B C13B 1.374(10) . ?
C12B C11B 1.393(10) . ?
C8 H8 0.9300 . ?
C8 C7 1.337(11) . ?
C12 C11 1.345(11) . ?
C13B H13B 0.9300 . ?
C2B H2BA 0.9300 . ?
C2B C3B 1.371(10) . ?
C29 C28 1.404(11) . ?
C38B C39B 1.461(10) . ?
F2 B1 1.348(10) . ?
C20 H20 0.9300 . ?
F7 B2 1.381(12) . ?
C6 C7 1.380(12) . ?
C6 C5 1.405(11) . ?
C36B H36B 0.9300 . ?
C8B H8B 0.9300 . ?
C16B H16B 0.9300 . ?
C16B C17B 1.361(11) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.421(12) . ?
C27B H27B 0.9300 . ?
C27B C26B 1.439(11) . ?
C27B C28B 1.365(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.420(12) . ?
C26B H26B 0.9300 . ?
C11 H11 0.9300 . ?
C28B H28B 0.9300 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.349(13) . ?
C11B H11B 0.9300 . ?
C7 H7 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.353(12) . ?
F1 B1 1.376(11) . ?
C22B H22B 0.9300 . ?
C22B C21B 1.381(11) . ?
C2 H2A 0.9300 . ?
C2 C3 1.387(11) . ?
C34B H34B 0.9300 . ?
C18B C17B 1.379(12) . ?
C18B C19B 1.397(11) . ?
C17B H17B 0.9300 . ?
C19B H19B 0.9300 . ?
C19B C20B 1.373(13) . ?
C27 H27 0.9300 . ?
C41B C40B 1.397(13) . ?
C41B C42B 1.384(12) . ?
C40B H40B 0.9300 . ?
C40B C39B 1.351(13) . ?
C39B H39B 0.9300 . ?
C42B H42B 0.9300 . ?
C42B C43B 1.389(15) . ?
C5B H5B 0.9300 . ?
C45B H45B 0.9300 . ?
C45B C44B 1.380(11) . ?
C21B H21B 0.9300 . ?
C21B C20B 1.400(14) . ?
N7 C48 1.143(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.418(13) . ?
C20B H20B 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.322(14) . ?
C44B H44B 0.9300 . ?
C44B C43B 1.401(14) . ?
C4 H4 0.9300 . ?
C43B H43B 0.9300 . ?
C48 C47 1.436(19) . ?
F4 B1 1.358(11) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
Ag2C Ag1C 2.9262(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ag2 Ag1 88.87(12) . . ?
N3 Ag2 N2 71.99(18) . . ?
N6 Ag2 Ag1 88.28(12) . . ?
N6 Ag2 N3 174.58(17) . . ?
N6 Ag2 N2 109.98(17) . . ?
N2 Ag2 Ag1 55.40(12) . . ?
N5 Ag1 Ag2 57.59(12) . . ?
N5 Ag1 N2 112.11(16) . . ?
N2 Ag1 Ag2 54.60(11) . . ?
N4 Ag1 Ag2 91.80(13) . . ?
N4 Ag1 N5 71.90(19) . . ?
N4 Ag1 N2 106.67(18) . . ?
N4 Ag1 N1 176.5(2) . . ?
N1 Ag1 Ag2 89.75(13) . . ?
N1 Ag1 N5 111.59(18) . . ?
N1 Ag1 N2 71.7(2) . . ?
C23 N3 Ag2 119.1(4) . . ?
C15 N3 Ag2 119.5(4) . . ?
C15 N3 C23 120.5(5) . . ?
C24B N4B Ag1C 118.0(4) . . ?
C32B N4B C24B 120.8(6) . . ?
C32B N4B Ag1C 119.7(5) . . ?
C38 N6 Ag2 120.8(4) . . ?
C38 N6 C46 119.6(5) . . ?
C46 N6 Ag2 118.0(4) . . ?
C1B N1B Ag1C 118.6(4) . . ?
C9B N1B C1B 121.4(6) . . ?
C9B N1B Ag1C 118.7(4) . . ?
C33 N5 Ag1 106.5(4) . . ?
C37 N5 Ag1 126.1(4) . . ?
C37 N5 C33 119.3(6) . . ?
Ag2 N2 Ag1 70.00(14) . . ?
C10 N2 Ag2 125.0(4) . . ?
C10 N2 Ag1 103.1(4) . . ?
C14 N2 Ag2 104.6(4) . . ?
C14 N2 Ag1 125.8(4) . . ?
C14 N2 C10 120.0(6) . . ?
C15B N3B C23B 120.7(6) . . ?
C15B N3B Ag2C 119.0(5) . . ?
C23B N3B Ag2C 119.9(5) . . ?
C35 O2 H2 109.5 . . ?
C24 N4 Ag1 120.5(4) . . ?
C32 N4 Ag1 119.1(4) . . ?
C32 N4 C24 119.8(6) . . ?
C1 N1 Ag1 119.6(5) . . ?
C9 N1 Ag1 119.4(5) . . ?
C9 N1 C1 120.5(6) . . ?
C12 O1 H1 109.5 . . ?
C46B N6B Ag2C 118.8(5) . . ?
C38B N6B C46B 122.3(6) . . ?
C38B N6B Ag2C 118.3(5) . . ?
C33B N5B C37B 119.9(6) . . ?
C33B N5B Ag2C 125.9(4) . . ?
C33B N5B Ag1C 103.7(4) . . ?
C37B N5B Ag2C 102.9(4) . . ?
C37B N5B Ag1C 126.6(4) . . ?
Ag2C N5B Ag1C 69.90(15) . . ?
C14B N2B Ag2C 102.8(4) . . ?
C14B N2B Ag1C 125.3(4) . . ?
C10B N2B C14B 120.0(6) . . ?
C10B N2B Ag2C 124.4(4) . . ?
C10B N2B Ag1C 105.3(4) . . ?
Ag1C N2B Ag2C 70.68(16) . . ?
C12B O1B H1B 109.5 . . ?
N3 C23 C18 120.6(6) . . ?
N3 C23 C22 119.7(5) . . ?
C22 C23 C18 119.7(6) . . ?
N6 C38 C37 117.5(6) . . ?
N6 C38 C39 122.5(6) . . ?
C39 C38 C37 120.0(6) . . ?
C17 C18 C23 116.7(6) . . ?
C19 C18 C23 118.6(6) . . ?
C19 C18 C17 124.7(6) . . ?
C35B O2B H2B 109.5 . . ?
N4 C24 C25 119.3(6) . . ?
N4 C24 C29 121.3(6) . . ?
C25 C24 C29 119.3(7) . . ?
N3 C15 C16 121.8(6) . . ?
N3 C15 C14 117.3(6) . . ?
C16 C15 C14 120.8(6) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.7(6) . . ?
N5 C33 C32 117.1(6) . . ?
N5 C33 C34 122.3(7) . . ?
C34 C33 C32 120.5(6) . . ?
N6 C46 C45 119.2(5) . . ?
N6 C46 C41 120.6(6) . . ?
C45 C46 C41 120.2(5) . . ?
N4B C24B C25B 119.2(5) . . ?
N4B C24B C29B 120.2(6) . . ?
C25B C24B C29B 120.6(6) . . ?
N2B C14B C15B 116.8(6) . . ?
C13B C14B N2B 121.1(7) . . ?
C13B C14B C15B 122.1(6) . . ?
C40 C41 C46 117.8(6) . . ?
C40 C41 C42 123.7(6) . . ?
C42 C41 C46 118.5(6) . . ?
N5 C37 C38 117.4(5) . . ?
N5 C37 C36 122.5(6) . . ?
C36 C37 C38 120.0(6) . . ?
C45 C44 H44 119.8 . . ?
C45 C44 C43 120.4(6) . . ?
C43 C44 H44 119.8 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
N4 C32 C33 118.5(6) . . ?
N4 C32 C31 120.9(7) . . ?
C31 C32 C33 120.6(6) . . ?
N2 C10 C9 118.6(6) . . ?
N2 C10 C11 121.5(7) . . ?
C11 C10 C9 119.9(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(7) . . ?
C26 C25 H25 119.8 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(6) . . ?
C21 C22 H22 119.8 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.1(7) . . ?
C20 C21 H21 120.0 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(6) . . ?
C17 C16 H16 120.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
N3B C15B C14B 119.2(6) . . ?
N3B C15B C16B 121.8(7) . . ?
C16B C15B C14B 119.1(7) . . ?
N3B C23B C22B 120.3(7) . . ?
N3B C23B C18B 120.5(8) . . ?
C22B C23B C18B 119.2(7) . . ?
N6B C46B C41B 119.3(8) . . ?
C45B C46B N6B 121.8(7) . . ?
C45B C46B C41B 118.8(7) . . ?
N1B C1B C6B 119.7(7) . . ?
N1B C1B C2B 119.6(6) . . ?
C2B C1B C6B 120.7(7) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 C41 120.6(6) . . ?
C39 C40 H40 119.7 . . ?
N1 C1 C6 120.4(8) . . ?
N1 C1 C2 120.5(7) . . ?
C2 C1 C6 119.1(7) . . ?
N5B C33B C32B 118.9(6) . . ?
N5B C33B C34B 122.9(7) . . ?
C34B C33B C32B 118.1(6) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(6) . . ?
C43 C42 H42 119.6 . . ?
N1B C9B C10B 117.1(6) . . ?
N1B C9B C8B 120.4(7) . . ?
C8B C9B C10B 122.4(7) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.7(7) . . ?
C30 C31 H31 120.1 . . ?
N2 C14 C15 117.3(5) . . ?
N2 C14 C13 122.0(6) . . ?
C13 C14 C15 120.6(7) . . ?
C14 C13 H13 121.7 . . ?
C14 C13 C12 116.6(7) . . ?
C12 C13 H13 121.7 . . ?
N1 C9 C10 118.5(6) . . ?
N1 C9 C8 121.2(7) . . ?
C8 C9 C10 120.3(7) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.4(6) . . ?
C42 C43 H43 119.8 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.8(6) . . ?
C40 C39 H39 120.6 . . ?
N4B C32B C33B 116.8(6) . . ?
N4B C32B C31B 121.0(7) . . ?
C31B C32B C33B 122.1(7) . . ?
C6B C7B H7B 119.0 . . ?
C8B C7B H7B 119.0 . . ?
C8B C7B C6B 121.9(6) . . ?
C24B C25B H25B 119.7 . . ?
C26B C25B C24B 120.7(6) . . ?
C26B C25B H25B 119.7 . . ?
C29B C30B H30B 119.5 . . ?
C31B C30B H30B 119.5 . . ?
C31B C30B C29B 121.1(6) . . ?
C30B C29B C24B 116.9(7) . . ?
C28B C29B C24B 118.0(7) . . ?
C28B C29B C30B 125.1(6) . . ?
C37 C36 H36 121.6 . . ?
C37 C36 C35 116.9(7) . . ?
C35 C36 H36 121.6 . . ?
N2B C10B C9B 118.3(6) . . ?
N2B C10B C11B 122.4(7) . . ?
C11B C10B C9B 119.3(6) . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B C32B 119.9(7) . . ?
C30B C31B H31B 120.0 . . ?
C33 C34 H34 120.9 . . ?
C35 C34 C33 118.2(6) . . ?
C35 C34 H34 120.9 . . ?
N5B C37B C38B 116.3(6) . . ?
N5B C37B C36B 119.9(7) . . ?
C36B C37B C38B 123.7(7) . . ?
C7B C6B C1B 117.2(7) . . ?
C7B C6B C5B 125.3(7) . . ?
C5B C6B C1B 117.5(8) . . ?
C31 C30 H30 119.3 . . ?
C31 C30 C29 121.3(6) . . ?
C29 C30 H30 119.3 . . ?
O2B C35B C36B 116.4(7) . . ?
O2B C35B C34B 121.6(7) . . ?
C34B C35B C36B 122.0(7) . . ?
O1B C12B C13B 117.4(6) . . ?
O1B C12B C11B 120.8(7) . . ?
C13B C12B C11B 121.7(7) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 C9 119.1(8) . . ?
C7 C8 H8 120.5 . . ?
O1 C12 C13 120.0(7) . . ?
C11 C12 O1 118.1(6) . . ?
C11 C12 C13 121.7(6) . . ?
C14B C13B C12B 118.2(7) . . ?
C14B C13B H13B 120.9 . . ?
C12B C13B H13B 120.9 . . ?
C1B C2B H2BA 119.9 . . ?
C3B C2B C1B 120.2(7) . . ?
C3B C2B H2BA 119.9 . . ?
C30 C29 C24 116.9(7) . . ?
C30 C29 C28 124.7(7) . . ?
C28 C29 C24 118.4(7) . . ?
N6B C38B C37B 121.1(6) . . ?
N6B C38B C39B 121.4(8) . . ?
C37B C38B C39B 117.5(8) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.8(6) . . ?
C19 C20 H20 119.6 . . ?
C7 C6 C1 117.0(7) . . ?
C7 C6 C5 126.0(8) . . ?
C5 C6 C1 117.0(8) . . ?
C37B C36B C35B 118.8(7) . . ?
C37B C36B H36B 120.6 . . ?
C35B C36B H36B 120.6 . . ?
C9B C8B H8B 120.3 . . ?
C7B C8B C9B 119.3(7) . . ?
C7B C8B H8B 120.3 . . ?
C15B C16B H16B 121.5 . . ?
C17B C16B C15B 117.1(8) . . ?
C17B C16B H16B 121.5 . . ?
O2 C35 C36 121.0(7) . . ?
O2 C35 C34 118.2(7) . . ?
C34 C35 C36 120.7(6) . . ?
C2B C3B H3B 120.4 . . ?
C2B C3B C4B 119.3(9) . . ?
C4B C3B H3B 120.4 . . ?
C26B C27B H27B 119.6 . . ?
C28B C27B H27B 119.6 . . ?
C28B C27B C26B 120.7(7) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(8) . . ?
C27 C26 H26 119.9 . . ?
C25B C26B C27B 118.7(8) . . ?
C25B C26B H26B 120.7 . . ?
C27B C26B H26B 120.7 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.0(7) . . ?
C12 C11 H11 121.0 . . ?
C29B C28B H28B 119.4 . . ?
C27B C28B C29B 121.3(7) . . ?
C27B C28B H28B 119.4 . . ?
C3B C4B H4B 119.2 . . ?
C5B C4B C3B 121.5(8) . . ?
C5B C4B H4B 119.2 . . ?
C10B C11B H11B 121.9 . . ?
C12B C11B C10B 116.3(7) . . ?
C12B C11B H11B 121.9 . . ?
C8 C7 C6 121.8(7) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C29 C28 H28 119.1 . . ?
C27 C28 C29 121.8(7) . . ?
C27 C28 H28 119.1 . . ?
C23B C22B H22B 119.4 . . ?
C21B C22B C23B 121.2(8) . . ?
C21B C22B H22B 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C1 C2 C3 121.2(8) . . ?
C3 C2 H2A 119.4 . . ?
C33B C34B H34B 121.8 . . ?
C35B C34B C33B 116.4(7) . . ?
C35B C34B H34B 121.8 . . ?
C17B C18B C23B 116.7(7) . . ?
C17B C18B C19B 124.7(8) . . ?
C19B C18B C23B 118.6(8) . . ?
C16B C17B C18B 123.3(7) . . ?
C16B C17B H17B 118.4 . . ?
C18B C17B H17B 118.4 . . ?
C18B C19B H19B 119.7 . . ?
C20B C19B C18B 120.7(8) . . ?
C20B C19B H19B 119.7 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(8) . . ?
C28 C27 H27 120.0 . . ?
C40B C41B C46B 116.5(8) . . ?
C42B C41B C46B 119.2(9) . . ?
C42B C41B C40B 124.3(9) . . ?
C41B C40B H40B 118.2 . . ?
C39B C40B C41B 123.6(8) . . ?
C39B C40B H40B 118.2 . . ?
C38B C39B H39B 121.6 . . ?
C40B C39B C38B 116.8(9) . . ?
C40B C39B H39B 121.6 . . ?
C41B C42B H42B 119.8 . . ?
C41B C42B C43B 120.4(8) . . ?
C43B C42B H42B 119.8 . . ?
C6B C5B H5B 119.6 . . ?
C4B C5B C6B 120.8(8) . . ?
C4B C5B H5B 119.6 . . ?
C46B C45B H45B 119.3 . . ?
C46B C45B C44B 121.5(9) . . ?
C44B C45B H45B 119.3 . . ?
C22B C21B H21B 120.4 . . ?
C22B C21B C20B 119.3(10) . . ?
C20B C21B H21B 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(9) . . ?
C4 C3 H3 120.4 . . ?
C19B C20B C21B 120.9(8) . . ?
C19B C20B H20B 119.5 . . ?
C21B C20B H20B 119.5 . . ?
C6 C5 H5 118.6 . . ?
C4 C5 C6 122.9(8) . . ?
C4 C5 H5 118.6 . . ?
F7B B2B F6B 111.8(7) . . ?
F7B B2B F5B 112.2(6) . . ?
F7B B2B F8B 108.1(7) . . ?
F6B B2B F5B 110.7(7) . . ?
F6B B2B F8B 106.9(6) . . ?
F5B B2B F8B 106.8(7) . . ?
C45B C44B H44B 119.9 . . ?
C45B C44B C43B 120.1(10) . . ?
C43B C44B H44B 119.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(9) . . ?
C5 C4 H4 119.8 . . ?
C42B C43B C44B 120.0(8) . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
N7 C48 C47 178.4(16) . . ?
F6 B2 F5 108.5(8) . . ?
F6 B2 F7 108.4(8) . . ?
F8 B2 F5 109.8(8) . . ?
F8 B2 F6 113.0(9) . . ?
F8 B2 F7 112.0(9) . . ?
F7 B2 F5 104.7(8) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
F2B B1B F3B 104.9(8) . . ?
F4B B1B F2B 111.9(8) . . ?
F4B B1B F1B 115.7(8) . . ?
F4B B1B F3B 102.1(11) . . ?
F1B B1B F2B 111.2(11) . . ?
F1B B1B F3B 110.0(8) . . ?
F3 B1 F1 108.9(9) . . ?
F3 B1 F4 110.2(9) . . ?
F2 B1 F3 109.7(8) . . ?
F2 B1 F1 107.0(9) . . ?
F2 B1 F4 111.5(11) . . ?
F4 B1 F1 109.4(10) . . ?
N3B Ag2C N5B 107.08(19) . . ?
N3B Ag2C N2B 72.7(2) . . ?
N3B Ag2C Ag1C 88.73(13) . . ?
N6B Ag2C N3B 179.7(2) . . ?
N6B Ag2C N5B 72.7(2) . . ?
N6B Ag2C N2B 107.52(19) . . ?
N6B Ag2C Ag1C 91.29(14) . . ?
N5B Ag2C Ag1C 55.09(13) . . ?
N2B Ag2C N5B 109.51(17) . . ?
N2B Ag2C Ag1C 54.43(12) . . ?
N4B Ag1C N1B 177.6(2) . . ?
N4B Ag1C N5B 72.5(2) . . ?
N4B Ag1C N2B 109.63(18) . . ?
N4B Ag1C Ag2C 90.82(13) . . ?
N1B Ag1C N5B 106.14(18) . . ?
N1B Ag1C N2B 72.7(2) . . ?
N1B Ag1C Ag2C 89.96(14) . . ?
N5B Ag1C Ag2C 55.01(12) . . ?
N2B Ag1C N5B 109.89(17) . . ?
N2B Ag1C Ag2C 54.89(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag2 N3 C23 C18 167.6(4) . . . . ?
Ag2 N3 C23 C22 -11.4(7) . . . . ?
Ag2 N3 C15 C16 -170.4(4) . . . . ?
Ag2 N3 C15 C14 6.9(7) . . . . ?
Ag2 N6 C38 C37 12.1(7) . . . . ?
Ag2 N6 C38 C39 -166.0(4) . . . . ?
Ag2 N6 C46 C45 -15.9(6) . . . . ?
Ag2 N6 C46 C41 164.6(4) . . . . ?
Ag2 N2 C10 C9 -42.9(7) . . . . ?
Ag2 N2 C10 C11 138.6(5) . . . . ?
Ag2 N2 C14 C15 33.1(5) . . . . ?
Ag2 N2 C14 C13 -147.4(5) . . . . ?
Ag1 N5 C33 C32 28.5(6) . . . . ?
Ag1 N5 C33 C34 -150.9(5) . . . . ?
Ag1 N5 C37 C38 -36.1(7) . . . . ?
Ag1 N5 C37 C36 143.1(5) . . . . ?
Ag1 N2 C10 C9 31.8(6) . . . . ?
Ag1 N2 C10 C11 -146.8(5) . . . . ?
Ag1 N2 C14 C15 -42.6(7) . . . . ?
Ag1 N2 C14 C13 136.9(5) . . . . ?
Ag1 N4 C24 C25 -5.0(7) . . . . ?
Ag1 N4 C24 C29 173.3(4) . . . . ?
Ag1 N4 C32 C33 5.5(7) . . . . ?
Ag1 N4 C32 C31 -173.9(4) . . . . ?
Ag1 N1 C1 C6 171.0(4) . . . . ?
Ag1 N1 C1 C2 -7.8(8) . . . . ?
Ag1 N1 C9 C10 8.9(7) . . . . ?
Ag1 N1 C9 C8 -171.0(4) . . . . ?
N3 C23 C18 C17 3.2(8) . . . . ?
N3 C23 C18 C19 -177.3(5) . . . . ?
N3 C23 C22 C21 177.4(5) . . . . ?
N3 C15 C16 C17 2.4(9) . . . . ?
N3 C15 C14 N2 -30.9(8) . . . . ?
N3 C15 C14 C13 149.6(6) . . . . ?
N4B C24B C25B C26B -176.7(6) . . . . ?
N4B C24B C29B C30B -2.8(8) . . . . ?
N4B C24B C29B C28B 177.2(5) . . . . ?
N4B C32B C31B C30B -2.6(9) . . . . ?
N6 C38 C37 N5 -37.8(8) . . . . ?
N6 C38 C37 C36 143.0(6) . . . . ?
N6 C38 C39 C40 2.5(9) . . . . ?
N6 C46 C41 C40 1.2(8) . . . . ?
N6 C46 C41 C42 -178.9(5) . . . . ?
N1B C1B C6B C7B -3.4(9) . . . . ?
N1B C1B C6B C5B 177.6(6) . . . . ?
N1B C1B C2B C3B -177.3(6) . . . . ?
N1B C9B C10B N2B 30.1(8) . . . . ?
N1B C9B C10B C11B -150.5(6) . . . . ?
N1B C9B C8B C7B -1.6(10) . . . . ?
N5 C33 C32 N4 -25.8(8) . . . . ?
N5 C33 C32 C31 153.5(6) . . . . ?
N5 C33 C34 C35 2.2(10) . . . . ?
N5 C37 C36 C35 0.8(10) . . . . ?
N2 C10 C9 N1 -31.4(8) . . . . ?
N2 C10 C9 C8 148.6(6) . . . . ?
N2 C10 C11 C12 3.5(10) . . . . ?
N2 C14 C13 C12 -0.1(9) . . . . ?
N3B C15B C16B C17B -0.7(9) . . . . ?
N3B C23B C22B C21B -178.9(6) . . . . ?
N3B C23B C18B C17B 0.8(9) . . . . ?
N3B C23B C18B C19B -179.9(6) . . . . ?
N4 C24 C25 C26 177.9(6) . . . . ?
N4 C24 C29 C30 -0.1(9) . . . . ?
N4 C24 C29 C28 -178.7(6) . . . . ?
N4 C32 C31 C30 0.9(9) . . . . ?
N1 C1 C6 C7 0.2(9) . . . . ?
N1 C1 C6 C5 -179.5(6) . . . . ?
N1 C1 C2 C3 178.9(6) . . . . ?
N1 C9 C8 C7 -0.2(10) . . . . ?
O1 C12 C11 C10 179.8(6) . . . . ?
N6B C46B C41B C40B -1.6(10) . . . . ?
N6B C46B C41B C42B 179.2(7) . . . . ?
N6B C46B C45B C44B -178.1(7) . . . . ?
N6B C38B C39B C40B 0.3(10) . . . . ?
N5B C33B C32B N4B 30.8(8) . . . . ?
N5B C33B C32B C31B -145.1(6) . . . . ?
N5B C33B C34B C35B -2.2(10) . . . . ?
N5B C37B C38B N6B 31.1(9) . . . . ?
N5B C37B C38B C39B -149.0(6) . . . . ?
N5B C37B C36B C35B -2.4(10) . . . . ?
N2B C14B C15B N3B 30.8(8) . . . . ?
N2B C14B C15B C16B -150.0(6) . . . . ?
N2B C14B C13B C12B -4.1(10) . . . . ?
N2B C10B C11B C12B -1.4(9) . . . . ?
O1B C12B C13B C14B -177.8(6) . . . . ?
O1B C12B C11B C10B -179.4(6) . . . . ?
C23 N3 C15 C16 -1.7(8) . . . . ?
C23 N3 C15 C14 175.6(5) . . . . ?
C23 C18 C17 C16 -2.6(9) . . . . ?
C23 C18 C19 C20 -0.6(9) . . . . ?
C23 C22 C21 C20 0.3(9) . . . . ?
C38 N6 C46 C45 178.6(5) . . . . ?
C38 N6 C46 C41 -0.9(8) . . . . ?
C38 C37 C36 C35 180.0(6) . . . . ?
C18 C23 C22 C21 -1.6(9) . . . . ?
C18 C17 C16 C15 -0.1(9) . . . . ?
C18 C19 C20 C21 -0.7(10) . . . . ?
O2B C35B C36B C37B -177.0(6) . . . . ?
O2B C35B C34B C33B 179.3(6) . . . . ?
C24 N4 C32 C33 176.7(5) . . . . ?
C24 N4 C32 C31 -2.6(9) . . . . ?
C24 C25 C26 C27 0.9(10) . . . . ?
C24 C29 C28 C27 0.8(10) . . . . ?
C15 N3 C23 C18 -1.1(8) . . . . ?
C15 N3 C23 C22 179.9(5) . . . . ?
C15 C14 C13 C12 179.4(5) . . . . ?
C45 C46 C41 C40 -178.4(5) . . . . ?
C45 C46 C41 C42 1.6(8) . . . . ?
C45 C44 C43 C42 1.2(10) . . . . ?
C33 N5 C37 C38 179.7(5) . . . . ?
C33 N5 C37 C36 -1.1(9) . . . . ?
C33 C32 C31 C30 -178.4(6) . . . . ?
C33 C34 C35 O2 177.9(6) . . . . ?
C33 C34 C35 C36 -2.5(10) . . . . ?
C46 N6 C38 C37 177.2(5) . . . . ?
C46 N6 C38 C39 -0.9(8) . . . . ?
C46 C45 C44 C43 0.0(9) . . . . ?
C46 C41 C40 C39 0.4(8) . . . . ?
C46 C41 C42 C43 -0.4(9) . . . . ?
C24B N4B C32B C33B -174.2(5) . . . . ?
C24B N4B C32B C31B 1.7(8) . . . . ?
C24B C25B C26B C27B -0.4(10) . . . . ?
C24B C29B C28B C27B -0.7(10) . . . . ?
C14B N2B C10B C9B -178.8(5) . . . . ?
C14B N2B C10B C11B 1.9(9) . . . . ?
C14B C15B C16B C17B -179.9(6) . . . . ?
C41 C40 C39 C38 -2.1(9) . . . . ?
C41 C42 C43 C44 -0.9(10) . . . . ?
C37 N5 C33 C32 178.9(5) . . . . ?
C37 N5 C33 C34 -0.5(9) . . . . ?
C37 C38 C39 C40 -175.6(5) . . . . ?
C37 C36 C35 O2 -179.3(6) . . . . ?
C37 C36 C35 C34 1.0(10) . . . . ?
C44 C45 C46 N6 179.0(5) . . . . ?
C44 C45 C46 C41 -1.4(8) . . . . ?
C17 C18 C19 C20 178.9(6) . . . . ?
C32 N4 C24 C25 -176.1(6) . . . . ?
C32 N4 C24 C29 2.2(9) . . . . ?
C32 C33 C34 C35 -177.2(6) . . . . ?
C32 C31 C30 C29 1.3(10) . . . . ?
C10 N2 C14 C15 179.6(5) . . . . ?
C10 N2 C14 C13 -0.9(9) . . . . ?
C10 C9 C8 C7 179.8(6) . . . . ?
C25 C24 C29 C30 178.3(6) . . . . ?
C25 C24 C29 C28 -0.3(9) . . . . ?
C25 C26 C27 C28 -0.4(11) . . . . ?
C22 C23 C18 C17 -177.8(5) . . . . ?
C22 C23 C18 C19 1.8(8) . . . . ?
C22 C21 C20 C19 0.9(10) . . . . ?
C16 C15 C14 N2 146.4(6) . . . . ?
C16 C15 C14 C13 -33.1(8) . . . . ?
C19 C18 C17 C16 177.9(6) . . . . ?
C15B N3B C23B C22B 176.4(6) . . . . ?
C15B N3B C23B C18B -1.6(9) . . . . ?
C15B C14B C13B C12B 173.0(6) . . . . ?
C15B C16B C17B C18B -0.1(10) . . . . ?
C23B N3B C15B C14B -179.2(5) . . . . ?
C23B N3B C15B C16B 1.6(9) . . . . ?
C23B C22B C21B C20B -0.9(11) . . . . ?
C23B C18B C17B C16B 0.0(10) . . . . ?
C23B C18B C19B C20B -1.5(10) . . . . ?
C46B N6B C38B C37B -179.7(6) . . . . ?
C46B N6B C38B C39B 0.4(9) . . . . ?
C46B C41B C40B C39B 2.4(11) . . . . ?
C46B C41B C42B C43B -2.4(12) . . . . ?
C46B C45B C44B C43B 0.2(12) . . . . ?
C1B N1B C9B C10B -175.9(5) . . . . ?
C1B N1B C9B C8B 1.0(9) . . . . ?
C1B C6B C5B C4B -0.6(10) . . . . ?
C1B C2B C3B C4B 0.1(10) . . . . ?
C40 C41 C42 C43 179.5(6) . . . . ?
C1 N1 C9 C10 -178.9(5) . . . . ?
C1 N1 C9 C8 1.1(9) . . . . ?
C1 C6 C7 C8 0.7(10) . . . . ?
C1 C6 C5 C4 0.3(12) . . . . ?
C1 C2 C3 C4 0.8(11) . . . . ?
C33B N5B C37B C38B -176.8(5) . . . . ?
C33B N5B C37B C36B -0.9(9) . . . . ?
C33B C32B C31B C30B 173.2(6) . . . . ?
C42 C41 C40 C39 -179.6(6) . . . . ?
C9B N1B C1B C6B 1.6(9) . . . . ?
C9B N1B C1B C2B 179.6(6) . . . . ?
C9B C10B C11B C12B 179.3(6) . . . . ?
C31 C30 C29 C24 -1.6(9) . . . . ?
C31 C30 C29 C28 176.8(6) . . . . ?
C14 N2 C10 C9 177.7(5) . . . . ?
C14 N2 C10 C11 -0.8(9) . . . . ?
C14 C15 C16 C17 -174.9(6) . . . . ?
C14 C13 C12 O1 178.5(6) . . . . ?
C14 C13 C12 C11 2.9(10) . . . . ?
C13 C12 C11 C10 -4.5(10) . . . . ?
C9 N1 C1 C6 -1.1(9) . . . . ?
C9 N1 C1 C2 -179.9(6) . . . . ?
C9 C10 C11 C12 -175.1(6) . . . . ?
C9 C8 C7 C6 -0.7(10) . . . . ?
C39 C38 C37 N5 140.4(6) . . . . ?
C39 C38 C37 C36 -38.8(8) . . . . ?
C32B N4B C24B C25B 179.6(5) . . . . ?
C32B N4B C24B C29B 1.0(8) . . . . ?
C32B C33B C34B C35B -179.5(6) . . . . ?
C7B C6B C5B C4B -179.6(7) . . . . ?
C25B C24B C29B C30B 178.6(5) . . . . ?
C25B C24B C29B C28B -1.4(9) . . . . ?
C30B C29B C28B C27B 179.3(7) . . . . ?
C29B C24B C25B C26B 1.9(9) . . . . ?
C29B C30B C31B C32B 0.6(9) . . . . ?
C10B N2B C14B C15B -176.3(5) . . . . ?
C10B N2B C14B C13B 1.0(9) . . . . ?
C10B C9B C8B C7B 175.2(6) . . . . ?
C31B C30B C29B C24B 2.0(9) . . . . ?
C31B C30B C29B C28B -178.0(6) . . . . ?
C34 C33 C32 N4 153.6(6) . . . . ?
C34 C33 C32 C31 -27.0(9) . . . . ?
C37B N5B C33B C32B -179.5(5) . . . . ?
C37B N5B C33B C34B 3.3(9) . . . . ?
C37B C38B C39B C40B -179.6(6) . . . . ?
C6B C1B C2B C3B 0.7(10) . . . . ?
C6B C7B C8B C9B -0.4(10) . . . . ?
C30 C29 C28 C27 -177.6(7) . . . . ?
C13B C14B C15B N3B -146.4(6) . . . . ?
C13B C14B C15B C16B 32.8(9) . . . . ?
C13B C12B C11B C10B -2.0(10) . . . . ?
C2B C1B C6B C7B 178.6(6) . . . . ?
C2B C1B C6B C5B -0.4(9) . . . . ?
C2B C3B C4B C5B -1.1(11) . . . . ?
C29 C24 C25 C26 -0.5(9) . . . . ?
C29 C28 C27 C26 -0.5(12) . . . . ?
C38B N6B C46B C41B 0.4(9) . . . . ?
C38B N6B C46B C45B 177.0(6) . . . . ?
C38B C37B C36B C35B 173.3(6) . . . . ?
C6 C1 C2 C3 0.1(10) . . . . ?
C6 C5 C4 C3 0.5(13) . . . . ?
C36B C37B C38B N6B -144.7(7) . . . . ?
C36B C37B C38B C39B 35.2(9) . . . . ?
C36B C35B C34B C33B -1.2(10) . . . . ?
C8B C9B C10B N2B -146.7(6) . . . . ?
C8B C9B C10B C11B 32.6(9) . . . . ?
C8B C7B C6B C1B 2.8(10) . . . . ?
C8B C7B C6B C5B -178.2(7) . . . . ?
C3B C4B C5B C6B 1.4(12) . . . . ?
C26B C27B C28B C29B 2.2(11) . . . . ?
C11 C10 C9 N1 147.2(6) . . . . ?
C11 C10 C9 C8 -32.9(9) . . . . ?
C28B C27B C26B C25B -1.6(11) . . . . ?
C11B C12B C13B C14B 4.6(10) . . . . ?
C7 C6 C5 C4 -179.3(8) . . . . ?
C22B C23B C18B C17B -177.3(6) . . . . ?
C22B C23B C18B C19B 2.0(9) . . . . ?
C22B C21B C20B C19B 1.5(12) . . . . ?
C2 C1 C6 C7 179.1(6) . . . . ?
C2 C1 C6 C5 -0.6(9) . . . . ?
C2 C3 C4 C5 -1.1(13) . . . . ?
C34B C33B C32B N4B -151.8(6) . . . . ?
C34B C33B C32B C31B 32.3(8) . . . . ?
C34B C35B C36B C37B 3.4(10) . . . . ?
C18B C23B C22B C21B -0.8(10) . . . . ?
C18B C19B C20B C21B -0.3(12) . . . . ?
C17B C18B C19B C20B 177.7(7) . . . . ?
C19B C18B C17B C16B -179.2(7) . . . . ?
C41B C46B C45B C44B -1.4(11) . . . . ?
C41B C40B C39B C38B -1.7(11) . . . . ?
C41B C42B C43B C44B 1.2(13) . . . . ?
C40B C41B C42B C43B 178.6(8) . . . . ?
C42B C41B C40B C39B -178.5(8) . . . . ?
C45B C46B C41B C40B -178.4(7) . . . . ?
C45B C46B C41B C42B 2.4(10) . . . . ?
C45B C44B C43B C42B -0.1(13) . . . . ?
C5 C6 C7 C8 -179.7(7) . . . . ?
Ag2C N3B C15B C14B -6.3(7) . . . . ?
Ag2C N3B C15B C16B 174.5(4) . . . . ?
Ag2C N3B C23B C22B 3.6(7) . . . . ?
Ag2C N3B C23B C18B -174.4(4) . . . . ?
Ag2C N6B C46B C41B -170.8(5) . . . . ?
Ag2C N6B C46B C45B 5.8(8) . . . . ?
Ag2C N6B C38B C37B -8.5(8) . . . . ?
Ag2C N6B C38B C39B 171.6(5) . . . . ?
Ag2C N5B C33B C32B 43.4(8) . . . . ?
Ag2C N5B C33B C34B -133.8(6) . . . . ?
Ag2C N5B C37B C38B -31.3(6) . . . . ?
Ag2C N5B C37B C36B 144.7(5) . . . . ?
Ag2C N2B C14B C15B -33.0(6) . . . . ?
Ag2C N2B C14B C13B 144.3(5) . . . . ?
Ag2C N2B C10B C9B 46.2(7) . . . . ?
Ag2C N2B C10B C11B -133.2(5) . . . . ?
Ag1C N4B C24B C25B 13.6(7) . . . . ?
Ag1C N4B C24B C29B -165.0(4) . . . . ?
Ag1C N4B C32B C33B -8.4(7) . . . . ?
Ag1C N4B C32B C31B 167.5(4) . . . . ?
Ag1C N1B C1B C6B -165.4(4) . . . . ?
Ag1C N1B C1B C2B 12.6(7) . . . . ?
Ag1C N1B C9B C10B -9.0(7) . . . . ?
Ag1C N1B C9B C8B 167.9(5) . . . . ?
Ag1C N5B C33B C32B -31.5(6) . . . . ?
Ag1C N5B C33B C34B 151.2(5) . . . . ?
Ag1C N5B C37B C38B 43.1(7) . . . . ?
Ag1C N5B C37B C36B -141.0(5) . . . . ?
Ag1C N2B C14B C15B 42.2(7) . . . . ?
Ag1C N2B C14B C13B -140.5(5) . . . . ?
Ag1C N2B C10B C9B -30.6(6) . . . . ?
Ag1C N2B C10B C11B 150.0(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
;
