# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_tri_p_1
_database_code_depnum_ccdc_archive 'CCDC 1974350'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Toho University
Japan
;
_audit_update_record             
;
2020-02-04 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H52 N4'
_chemical_formula_sum            'C44 H52 N4'
_chemical_formula_weight         636.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.1561(4)
_cell_length_b                   9.8581(5)
_cell_length_c                   12.6906(7)
_cell_angle_alpha                67.2140(10)
_cell_angle_beta                 81.5070(10)
_cell_angle_gamma                80.4560(10)
_cell_volume                     923.80(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2688
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      30.75

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.169
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9804
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5313
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3609
_reflns_number_gt                3011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²+0.1900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3609
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.18006(12) 0.41721(11) 0.15583(8) 0.0247(2) Uani 1 1 d . . . . .
N2 N -0.13482(12) 0.65898(11) 0.05878(8) 0.0241(2) Uani 1 1 d . . . . .
C1 C 0.07818(16) 0.52271(14) 0.20214(10) 0.0278(3) Uani 1 1 d . . . . .
H1A H 0.1277 0.6173 0.1704 0.033 Uiso 1 1 calc R U . . .
H1B H 0.0813 0.4830 0.2865 0.033 Uiso 1 1 calc R U . . .
C2 C -0.10293(15) 0.55330(14) 0.17464(10) 0.0270(3) Uani 1 1 d . . . . .
H2A H -0.1413 0.4583 0.1854 0.032 Uiso 1 1 calc R U . . .
H2B H -0.1714 0.5912 0.2308 0.032 Uiso 1 1 calc R U . . .
C3 C -0.28235(15) 0.62726(14) 0.02262(11) 0.0271(3) Uani 1 1 d . . . . .
H3A H -0.3365 0.7201 -0.0323 0.033 Uiso 1 1 calc R U . . .
H3B H -0.3635 0.5897 0.0903 0.033 Uiso 1 1 calc R U . . .
C4 C 0.23651(15) 0.48700(13) 0.03383(10) 0.0242(3) Uani 1 1 d . . . . .
H4A H 0.3350 0.5381 0.0260 0.029 Uiso 1 1 calc R U . . .
H4B H 0.1467 0.5623 -0.0059 0.029 Uiso 1 1 calc R U . . .
C5 C 0.32404(16) 0.34428(14) 0.22253(10) 0.0296(3) Uani 1 1 d . . . . .
H5A H 0.3727 0.4191 0.2385 0.036 Uiso 1 1 calc R U . . .
H5B H 0.4102 0.3024 0.1762 0.036 Uiso 1 1 calc R U . . .
C6 C 0.27907(16) 0.22321(14) 0.33356(11) 0.0297(3) Uani 1 1 d . . . . .
H6 H 0.2069 0.1574 0.3326 0.036 Uiso 1 1 calc R U . . .
C7 C 0.33242(15) 0.20104(13) 0.43314(10) 0.0275(3) Uani 1 1 d . . . . .
H7 H 0.3959 0.2731 0.4340 0.033 Uiso 1 1 calc R U . . .
C8 C 0.30412(15) 0.07721(13) 0.54243(10) 0.0263(3) Uani 1 1 d . . . . .
C9 C 0.36240(17) 0.07479(15) 0.64092(11) 0.0323(3) Uani 1 1 d . . . . .
H9 H 0.4195 0.1537 0.6363 0.039 Uiso 1 1 calc R U . . .
C10 C 0.33885(18) -0.04055(16) 0.74567(11) 0.0374(3) Uani 1 1 d . . . . .
H10 H 0.3798 -0.0401 0.8118 0.045 Uiso 1 1 calc R U . . .
C11 C 0.25613(17) -0.15567(15) 0.75391(12) 0.0378(3) Uani 1 1 d . . . . .
H11 H 0.2394 -0.2346 0.8256 0.045 Uiso 1 1 calc R U . . .
C12 C 0.19751(18) -0.15571(16) 0.65687(13) 0.0406(3) Uani 1 1 d . . . . .
H12 H 0.1403 -0.2349 0.6622 0.049 Uiso 1 1 calc R U . . .
C13 C 0.22197(17) -0.04087(15) 0.55215(12) 0.0350(3) Uani 1 1 d . . . . .
H13 H 0.1822 -0.0426 0.4861 0.042 Uiso 1 1 calc R U . . .
C14 C -0.15052(16) 0.81227(13) 0.05207(11) 0.0283(3) Uani 1 1 d . . . . .
H14A H -0.0598 0.8230 0.0912 0.034 Uiso 1 1 calc R U . . .
H14B H -0.2582 0.8346 0.0931 0.034 Uiso 1 1 calc R U . . .
C15 C -0.14236(16) 0.92162(14) -0.06891(11) 0.0297(3) Uani 1 1 d . . . . .
H15 H -0.0509 0.9053 -0.1202 0.036 Uiso 1 1 calc R U . . .
C16 C -0.25276(15) 1.03950(14) -0.11023(11) 0.0283(3) Uani 1 1 d . . . . .
H16 H -0.3474 1.0500 -0.0593 0.034 Uiso 1 1 calc R U . . .
C17 C -0.24578(15) 1.15605(13) -0.22584(11) 0.0269(3) Uani 1 1 d . . . . .
C18 C -0.10520(17) 1.16719(15) -0.30522(11) 0.0334(3) Uani 1 1 d . . . . .
H18 H -0.0103 1.0951 -0.2859 0.040 Uiso 1 1 calc R U . . .
C19 C -0.10237(19) 1.28164(16) -0.41151(12) 0.0395(3) Uani 1 1 d . . . . .
H19 H -0.0057 1.2872 -0.4643 0.047 Uiso 1 1 calc R U . . .
C20 C -0.23925(19) 1.38835(15) -0.44182(12) 0.0390(3) Uani 1 1 d . . . . .
H20 H -0.2366 1.4670 -0.5148 0.047 Uiso 1 1 calc R U . . .
C21 C -0.37920(18) 1.37892(15) -0.36481(12) 0.0368(3) Uani 1 1 d . . . . .
H21 H -0.4738 1.4511 -0.3849 0.044 Uiso 1 1 calc R U . . .
C22 C -0.38213(16) 1.26439(14) -0.25828(12) 0.0318(3) Uani 1 1 d . . . . .
H22 H -0.4793 1.2595 -0.2061 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.4668(15) . ?
N1 C5 1.4679(15) . ?
N1 C1 1.4698(16) . ?
N2 C14 1.4651(15) . ?
N2 C2 1.4668(15) . ?
N2 C3 1.4681(15) . ?
C1 C2 1.5224(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.5258(17) 2_565 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C3 1.5258(17) 2_565 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.4947(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.3233(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.4679(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.3919(18) . ?
C8 C13 1.3937(19) . ?
C9 C10 1.3867(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3852(19) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.4951(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.3254(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.4721(17) . ?
C16 H16 0.9500 . ?
C17 C22 1.3956(18) . ?
C17 C18 1.3987(18) . ?
C18 C19 1.3834(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.3857(19) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?

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
C4 N1 C5 110.09(9) . . ?
C4 N1 C1 112.62(9) . . ?
C5 N1 C1 110.31(10) . . ?
C14 N2 C2 111.33(9) . . ?
C14 N2 C3 112.08(9) . . ?
C2 N2 C3 110.08(9) . . ?
N1 C1 C2 113.23(10) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
N2 C2 C1 115.60(10) . . ?
N2 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
N2 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
N2 C3 C4 111.62(10) . 2_565 ?
N2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 2_565 . ?
N2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 2_565 . ?
H3A C3 H3B 108.0 . . ?
N1 C4 C3 111.31(10) . 2_565 ?
N1 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 2_565 . ?
N1 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 2_565 . ?
H4A C4 H4B 108.0 . . ?
N1 C5 C6 112.69(10) . . ?
N1 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 124.76(12) . . ?
C7 C6 H6 117.6 . . ?
C5 C6 H6 117.6 . . ?
C6 C7 C8 127.06(12) . . ?
C6 C7 H7 116.5 . . ?
C8 C7 H7 116.5 . . ?
C9 C8 C13 117.82(12) . . ?
C9 C8 C7 119.59(12) . . ?
C13 C8 C7 122.59(11) . . ?
C10 C9 C8 121.33(13) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 120.07(13) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.56(12) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.32(14) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 120.90(13) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
N2 C14 C15 112.52(10) . . ?
N2 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N2 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 125.08(12) . . ?
C16 C15 H15 117.5 . . ?
C14 C15 H15 117.5 . . ?
C15 C16 C17 127.57(12) . . ?
C15 C16 H16 116.2 . . ?
C17 C16 H16 116.2 . . ?
C22 C17 C18 117.41(12) . . ?
C22 C17 C16 119.56(11) . . ?
C18 C17 C16 122.99(11) . . ?
C19 C18 C17 120.94(12) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.66(13) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.24(13) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 120.16(13) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 121.60(12) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?

_refine_diff_density_max         0.192
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1974357'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Toho University
Japan
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H60 N4 O4'
_chemical_formula_sum            'C48 H60 N4 O4'
_chemical_formula_weight         757.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.370(6)
_cell_length_b                   9.873(6)
_cell_length_c                   12.853(8)
_cell_angle_alpha                101.209(10)
_cell_angle_beta                 110.101(10)
_cell_angle_gamma                100.626(10)
_cell_volume                     1053.8(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1366
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      22.03

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4634
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12267
_diffrn_reflns_av_unetI/netI     0.1333
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.757
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4141
_reflns_number_gt                2582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4141
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2064
_refine_ls_wR_factor_gt          0.1754
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7269(2) 0.4764(2) 0.65767(16) 0.0389(5) Uani 1 1 d . . . . .
O2 O 0.1996(2) 0.17812(19) 0.44521(15) 0.0329(5) Uani 1 1 d . . . . .
N1 N 0.6310(3) -0.2399(2) 0.07605(17) 0.0257(5) Uani 1 1 d . . . . .
N2 N 0.2999(3) -0.4557(2) -0.09250(18) 0.0269(5) Uani 1 1 d . . . . .
C1 C 0.7704(3) -0.2737(3) 0.1500(2) 0.0274(6) Uani 1 1 d . . . . .
H1A H 0.8269 -0.1938 0.2217 0.033 Uiso 1 1 calc R U . . .
H1B H 0.8427 -0.2820 0.1097 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5736(3) -0.3203(3) -0.0454(2) 0.0284(6) Uani 1 1 d . . . . .
H2A H 0.5903 -0.4171 -0.0508 0.034 Uiso 1 1 calc R U . . .
H2B H 0.6344 -0.2706 -0.0831 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3995(3) -0.3340(3) -0.1073(2) 0.0306(6) Uani 1 1 d . . . . .
H3A H 0.3759 -0.2445 -0.0769 0.037 Uiso 1 1 calc R U . . .
H3B H 0.3744 -0.3469 -0.1906 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2720(3) -0.5875(3) -0.1811(2) 0.0280(6) Uani 1 1 d . . . . .
H4A H 0.3683 -0.5834 -0.1975 0.034 Uiso 1 1 calc R U . . .
H4B H 0.1854 -0.5900 -0.2529 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6653(3) -0.0844(3) 0.0907(2) 0.0303(6) Uani 1 1 d . . . . .
H5A H 0.5940 -0.0662 0.0208 0.036 Uiso 1 1 calc R U . . .
H5B H 0.7752 -0.0476 0.0983 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6455(3) -0.0045(3) 0.1939(2) 0.0281(6) Uani 1 1 d . . . . .
H6A H 0.5473 -0.0339 0.2006 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7558(3) 0.1044(3) 0.2763(2) 0.0271(6) Uani 1 1 d . . . . .
H7A H 0.8561 0.1255 0.2715 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7414(3) 0.1970(3) 0.3750(2) 0.0264(6) Uani 1 1 d . . . . .
C9 C 0.8756(3) 0.2998(3) 0.4597(2) 0.0292(6) Uani 1 1 d . . . . .
H9A H 0.9748 0.3072 0.4537 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8663(3) 0.3907(3) 0.5520(2) 0.0298(6) Uani 1 1 d . . . . .
H10A H 0.9587 0.4603 0.6083 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7234(3) 0.3813(3) 0.5630(2) 0.0280(6) Uani 1 1 d . . . . .
C12 C 0.5888(3) 0.2813(3) 0.4798(2) 0.0298(6) Uani 1 1 d . . . . .
H12A H 0.4897 0.2748 0.4861 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5991(3) 0.1908(3) 0.3875(2) 0.0296(6) Uani 1 1 d . . . . .
H13A H 0.5060 0.1223 0.3309 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5843(4) 0.4635(3) 0.6765(3) 0.0435(8) Uani 1 1 d . . . . .
H14A H 0.6026 0.5372 0.7464 0.065 Uiso 1 1 calc R U . . .
H14B H 0.5021 0.4761 0.6103 0.065 Uiso 1 1 calc R U . . .
H14C H 0.5502 0.3682 0.6858 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1522(3) -0.4278(3) -0.0916(2) 0.0323(6) Uani 1 1 d . . . . .
H15A H 0.0747 -0.5197 -0.1067 0.039 Uiso 1 1 calc R U . . .
H15B H 0.1079 -0.3835 -0.1540 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1781(3) -0.3303(3) 0.0215(2) 0.0315(6) Uani 1 1 d . . . . .
H16A H 0.2195 -0.3620 0.0882 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1484(3) -0.2034(3) 0.0372(2) 0.0283(6) Uani 1 1 d . . . . .
H17A H 0.1104 -0.1714 -0.0297 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1676(3) -0.1067(3) 0.1465(2) 0.0255(6) Uani 1 1 d . . . . .
C19 C 0.1940(3) -0.1493(3) 0.2474(2) 0.0287(6) Uani 1 1 d . . . . .
H19A H 0.2048 -0.2433 0.2468 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2050(3) -0.0588(3) 0.3482(2) 0.0297(6) Uani 1 1 d . . . . .
H20A H 0.2221 -0.0907 0.4155 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1909(3) 0.0794(3) 0.3502(2) 0.0276(6) Uani 1 1 d . . . . .
C22 C 0.1660(3) 0.1253(3) 0.2514(2) 0.0279(6) Uani 1 1 d . . . . .
H22A H 0.1565 0.2197 0.2524 0.034 Uiso 1 1 calc R U . . .
C23 C 0.1550(3) 0.0328(3) 0.1519(2) 0.0264(6) Uani 1 1 d . . . . .
H23A H 0.1383 0.0652 0.0848 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2269(4) 0.1347(3) 0.5483(2) 0.0412(8) Uani 1 1 d . . . . .
H24A H 0.2307 0.2135 0.6097 0.062 Uiso 1 1 calc R U . . .
H24B H 0.1412 0.0508 0.5343 0.062 Uiso 1 1 calc R U . . .
H24C H 0.3277 0.1099 0.5719 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.371(3) . ?
O1 C14 1.425(4) . ?
O2 C21 1.374(3) . ?
O2 C24 1.426(3) . ?
N1 C2 1.463(3) . ?
N1 C1 1.466(3) . ?
N1 C5 1.469(3) . ?
N2 C15 1.464(3) . ?
N2 C3 1.466(3) . ?
N2 C4 1.467(3) . ?
C1 C4 1.523(3) 2_645 ?
C2 C3 1.516(4) . ?
C4 C1 1.523(3) 2_645 ?
C5 C6 1.495(3) . ?
C6 C7 1.319(4) . ?
C7 C8 1.474(3) . ?
C8 C13 1.389(4) . ?
C8 C9 1.398(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.382(4) . ?
C11 C12 1.383(4) . ?
C12 C13 1.384(3) . ?
C15 C16 1.492(3) . ?
C16 C17 1.326(4) . ?
C17 C18 1.469(3) . ?
C18 C23 1.394(3) . ?
C18 C19 1.397(3) . ?
C19 C20 1.382(3) . ?
C20 C21 1.391(4) . ?
C21 C22 1.389(4) . ?
C22 C23 1.379(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O1 C14 117.6(2) . . ?
C21 O2 C24 117.0(2) . . ?
C2 N1 C1 113.08(19) . . ?
C2 N1 C5 111.39(19) . . ?
C1 N1 C5 109.6(2) . . ?
C15 N2 C3 111.6(2) . . ?
C15 N2 C4 112.0(2) . . ?
C3 N2 C4 110.2(2) . . ?
N1 C1 C4 112.5(2) . 2_645 ?
N1 C2 C3 110.9(2) . . ?
N2 C3 C2 111.6(2) . . ?
N2 C4 C1 115.1(2) . 2_645 ?
N1 C5 C6 112.7(2) . . ?
C7 C6 C5 124.0(3) . . ?
C6 C7 C8 127.5(3) . . ?
C13 C8 C9 117.2(2) . . ?
C13 C8 C7 123.4(2) . . ?
C9 C8 C7 119.4(2) . . ?
C10 C9 C8 121.1(3) . . ?
C9 C10 C11 120.5(3) . . ?
O1 C11 C10 115.9(2) . . ?
O1 C11 C12 124.6(2) . . ?
C10 C11 C12 119.5(2) . . ?
C11 C12 C13 119.6(3) . . ?
C12 C13 C8 122.0(3) . . ?
N2 C15 C16 111.2(2) . . ?
C17 C16 C15 125.7(3) . . ?
C16 C17 C18 127.3(2) . . ?
C23 C18 C19 117.1(2) . . ?
C23 C18 C17 120.2(2) . . ?
C19 C18 C17 122.7(2) . . ?
C20 C19 C18 121.9(2) . . ?
C19 C20 C21 119.4(2) . . ?
O2 C21 C22 115.6(2) . . ?
O2 C21 C20 124.4(2) . . ?
C22 C21 C20 120.0(2) . . ?
C23 C22 C21 119.5(2) . . ?
C22 C23 C18 122.2(2) . . ?

_refine_diff_density_max         0.270
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.074

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

data_3_Ag
_database_code_depnum_ccdc_archive 'CCDC 1974355'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Toho University
Japan
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H51 Ag F4 N5, C F3 O3 S'
_chemical_formula_sum            'C47 H51 Ag F7 N5 O3 S'
_chemical_formula_weight         1006.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.0234(3)
_cell_length_b                   10.3546(3)
_cell_length_c                   22.0904(7)
_cell_angle_alpha                97.2008(4)
_cell_angle_beta                 95.9244(5)
_cell_angle_gamma                92.3991(5)
_cell_volume                     2259.00(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.38

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   0.7024
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.568
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26629
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.935
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8885
_reflns_number_gt                8169
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+0.6663P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8885
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0741
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.77994(2) 0.81981(2) 0.66186(2) 0.01542(5) Uani 1 1 d . . . . .
N1 N 0.73112(15) 1.02706(15) 0.62131(7) 0.0163(3) Uani 1 1 d . . . . .
N2 N 0.55853(15) 0.77256(15) 0.60077(7) 0.0166(3) Uani 1 1 d . . . . .
N3 N 0.80573(15) 0.62416(15) 0.58670(7) 0.0166(3) Uani 1 1 d . . . . .
N4 N 0.97883(15) 0.87190(15) 0.60571(7) 0.0181(3) Uani 1 1 d . . . . .
C1 C 0.58767(19) 1.01313(19) 0.59615(9) 0.0190(4) Uani 1 1 d . . . . .
H1A H 0.5705 1.0789 0.5678 0.023 Uiso 1 1 calc R U . . .
H1B H 0.5320 1.0322 0.6303 0.023 Uiso 1 1 calc R U . . .
C2 C 0.54355(19) 0.87887(19) 0.56209(9) 0.0190(4) Uani 1 1 d . . . . .
H2A H 0.4482 0.8793 0.5452 0.023 Uiso 1 1 calc R U . . .
H2B H 0.5971 0.8609 0.5270 0.023 Uiso 1 1 calc R U . . .
C3 C 0.55890(19) 0.64592(18) 0.56154(9) 0.0200(4) Uani 1 1 d . . . . .
H3A H 0.4892 0.6434 0.5262 0.024 Uiso 1 1 calc R U . . .
H3B H 0.5353 0.5751 0.5854 0.024 Uiso 1 1 calc R U . . .
C4 C 0.69379(19) 0.62149(19) 0.53780(9) 0.0189(4) Uani 1 1 d . . . . .
H4A H 0.6875 0.5354 0.5122 0.023 Uiso 1 1 calc R U . . .
H4B H 0.7137 0.6884 0.5112 0.023 Uiso 1 1 calc R U . . .
C5 C 0.93441(19) 0.63966(19) 0.56093(9) 0.0203(4) Uani 1 1 d . . . . .
H5A H 0.9313 0.5807 0.5218 0.024 Uiso 1 1 calc R U . . .
H5B H 1.0074 0.6131 0.5897 0.024 Uiso 1 1 calc R U . . .
C6 C 0.96677(19) 0.77858(19) 0.54918(9) 0.0201(4) Uani 1 1 d . . . . .
H6A H 1.0522 0.7818 0.5304 0.024 Uiso 1 1 calc R U . . .
H6B H 0.8951 0.8046 0.5196 0.024 Uiso 1 1 calc R U . . .
C7 C 0.96335(19) 1.00658(19) 0.59193(9) 0.0209(4) Uani 1 1 d . . . . .
H7A H 1.0193 1.0224 0.5589 0.025 Uiso 1 1 calc R U . . .
H7B H 0.9975 1.0678 0.6289 0.025 Uiso 1 1 calc R U . . .
C8 C 0.81892(19) 1.03563(19) 0.57207(9) 0.0194(4) Uani 1 1 d . . . . .
H8A H 0.8173 1.1243 0.5598 0.023 Uiso 1 1 calc R U . . .
H8B H 0.7835 0.9730 0.5358 0.023 Uiso 1 1 calc R U . . .
C9 C 0.7537(2) 1.14767(19) 0.66638(9) 0.0229(4) Uani 1 1 d . . . . .
H9A H 0.7110 1.2204 0.6481 0.028 Uiso 1 1 calc R U . . .
H9B H 0.8514 1.1703 0.6746 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6986(2) 1.13396(19) 0.72587(9) 0.0220(4) Uani 1 1 d . . . . .
H10A H 0.6042 1.1206 0.7258 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7759(2) 1.13972(19) 0.77864(9) 0.0231(4) Uani 1 1 d . . . . .
H11A H 0.8700 1.1510 0.7773 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7300(2) 1.13034(19) 0.83919(9) 0.0229(4) Uani 1 1 d . . . . .
C13 C 0.5992(2) 1.0867(2) 0.84672(10) 0.0260(4) Uani 1 1 d . . . . .
H13A H 0.5370 1.0594 0.8116 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5592(3) 1.0830(2) 0.90479(11) 0.0330(5) Uani 1 1 d . . . . .
H14A H 0.4705 1.0532 0.9097 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6502(3) 1.1229(2) 0.95476(10) 0.0375(6) Uani 1 1 d . . . . .
C16 C 0.7795(3) 1.1654(2) 0.95022(10) 0.0372(6) Uani 1 1 d . . . . .
H16A H 0.8405 1.1922 0.9859 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8188(2) 1.1681(2) 0.89179(10) 0.0292(5) Uani 1 1 d . . . . .
H17A H 0.9085 1.1964 0.8877 0.035 Uiso 1 1 calc R U . . .
C18 C 0.44749(19) 0.7704(2) 0.63998(9) 0.0229(4) Uani 1 1 d . . . . .
H18A H 0.3634 0.7384 0.6140 0.028 Uiso 1 1 calc R U . . .
H18B H 0.4352 0.8606 0.6586 0.028 Uiso 1 1 calc R U . . .
C19 C 0.4712(2) 0.6861(2) 0.69013(10) 0.0244(4) Uani 1 1 d . . . . .
H19A H 0.4955 0.5993 0.6790 0.029 Uiso 1 1 calc R U . . .
C20 C 0.4608(2) 0.7241(2) 0.74861(10) 0.0262(4) Uani 1 1 d . . . . .
H20A H 0.4388 0.8118 0.7593 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4802(2) 0.6433(2) 0.79899(9) 0.0229(4) Uani 1 1 d . . . . .
C22 C 0.4883(2) 0.5079(2) 0.78786(10) 0.0253(4) Uani 1 1 d . . . . .
H22A H 0.4796 0.4657 0.7468 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5088(2) 0.4346(2) 0.83591(10) 0.0295(5) Uani 1 1 d . . . . .
H23A H 0.5138 0.3427 0.8281 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5216(2) 0.4965(2) 0.89506(10) 0.0305(5) Uani 1 1 d . . . . .
C25 C 0.5125(2) 0.6284(2) 0.90860(10) 0.0307(5) Uani 1 1 d . . . . .
H25A H 0.5206 0.6689 0.9499 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4910(2) 0.7013(2) 0.85994(10) 0.0280(5) Uani 1 1 d . . . . .
H26A H 0.4834 0.7928 0.8685 0.034 Uiso 1 1 calc R U . . .
C27 C 0.8018(2) 0.50368(18) 0.61660(9) 0.0211(4) Uani 1 1 d . . . . .
H27A H 0.8338 0.4310 0.5893 0.025 Uiso 1 1 calc R U . . .
H27B H 0.7079 0.4806 0.6231 0.025 Uiso 1 1 calc R U . . .
C28 C 0.8877(2) 0.52115(19) 0.67714(9) 0.0219(4) Uani 1 1 d . . . . .
H28A H 0.9777 0.5546 0.6778 0.026 Uiso 1 1 calc R U . . .
C29 C 0.8483(2) 0.49376(19) 0.72934(9) 0.0232(4) Uani 1 1 d . . . . .
H29A H 0.7587 0.4591 0.7281 0.028 Uiso 1 1 calc R U . . .
C30 C 0.9302(2) 0.51176(19) 0.78954(9) 0.0212(4) Uani 1 1 d . . . . .
C31 C 1.0616(2) 0.5676(2) 0.79858(10) 0.0281(5) Uani 1 1 d . . . . .
H31A H 1.1013 0.5947 0.7647 0.034 Uiso 1 1 calc R U . . .
C32 C 1.1348(2) 0.5840(2) 0.85614(10) 0.0314(5) Uani 1 1 d . . . . .
H32A H 1.2239 0.6217 0.8620 0.038 Uiso 1 1 calc R U . . .
C33 C 1.0751(2) 0.5445(2) 0.90441(10) 0.0301(5) Uani 1 1 d . . . . .
C34 C 0.9471(2) 0.4902(2) 0.89846(10) 0.0318(5) Uani 1 1 d . . . . .
H34A H 0.9084 0.4644 0.9329 0.038 Uiso 1 1 calc R U . . .
C35 C 0.8751(2) 0.4738(2) 0.84060(10) 0.0271(5) Uani 1 1 d . . . . .
H35A H 0.7861 0.4358 0.8356 0.032 Uiso 1 1 calc R U . . .
C36 C 1.11119(19) 0.8650(2) 0.64174(10) 0.0249(4) Uani 1 1 d . . . . .
H36A H 1.1796 0.9172 0.6246 0.030 Uiso 1 1 calc R U . . .
H36B H 1.1373 0.7734 0.6376 0.030 Uiso 1 1 calc R U . . .
C37 C 1.1103(2) 0.9138(2) 0.70816(10) 0.0254(4) Uani 1 1 d . . . . .
H37A H 1.0514 0.8695 0.7307 0.030 Uiso 1 1 calc R U . . .
C38 C 1.1858(2) 1.0146(2) 0.73782(10) 0.0256(4) Uani 1 1 d . . . . .
H38A H 1.2424 1.0597 0.7146 0.031 Uiso 1 1 calc R U . . .
C39 C 1.1901(2) 1.0630(2) 0.80374(10) 0.0258(4) Uani 1 1 d . . . . .
C40 C 1.2285(2) 1.1932(2) 0.82451(10) 0.0295(5) Uani 1 1 d . . . . .
H40A H 1.2533 1.2488 0.7959 0.035 Uiso 1 1 calc R U . . .
C41 C 1.2315(2) 1.2438(2) 0.88593(10) 0.0341(5) Uani 1 1 d . . . . .
H41A H 1.2579 1.3327 0.8996 0.041 Uiso 1 1 calc R U . . .
C42 C 1.1954(2) 1.1618(3) 0.92612(10) 0.0393(6) Uani 1 1 d . . . . .
C43 C 1.1587(2) 1.0322(3) 0.90828(11) 0.0414(6) Uani 1 1 d . . . . .
H43A H 1.1352 0.9775 0.9374 0.050 Uiso 1 1 calc R U . . .
C44 C 1.1568(2) 0.9832(2) 0.84708(11) 0.0338(5) Uani 1 1 d . . . . .
H44A H 1.1324 0.8935 0.8342 0.041 Uiso 1 1 calc R U . . .
C45 C 0.8151(2) 0.81548(18) 0.81471(9) 0.0211(4) Uani 1 1 d . . . . .
C46 C 0.8309(2) 0.8146(2) 0.88103(9) 0.0284(5) Uani 1 1 d . . . . .
H46A H 0.9248 0.8014 0.8948 0.043 Uiso 1 1 calc R U . . .
H46B H 0.7732 0.7437 0.8915 0.043 Uiso 1 1 calc R U . . .
H46C H 0.8052 0.8981 0.9013 0.043 Uiso 1 1 calc R U . . .
C47 C 0.7986(2) 0.64386(19) 0.35882(9) 0.0221(4) Uani 1 1 d . . . . .
F1 F 0.60999(19) 1.12145(15) 1.01188(7) 0.0567(5) Uani 1 1 d . . . . .
F2 F 0.54353(17) 0.42336(15) 0.94173(6) 0.0476(4) Uani 1 1 d . . . . .
F3 F 1.14874(15) 0.55917(15) 0.96073(6) 0.0446(4) Uani 1 1 d . . . . .
F4 F 1.19644(18) 1.21014(19) 0.98637(7) 0.0625(5) Uani 1 1 d . . . . .
F5 F 0.86706(16) 0.61693(18) 0.41001(7) 0.0567(5) Uani 1 1 d . . . . .
F6 F 0.88440(13) 0.71003(13) 0.33044(7) 0.0428(4) Uani 1 1 d . . . . .
F7 F 0.76647(13) 0.53289(13) 0.32312(7) 0.0446(4) Uani 1 1 d . . . . .
N5 N 0.80321(17) 0.81679(16) 0.76294(8) 0.0232(4) Uani 1 1 d . . . . .
O1 O 0.70714(14) 0.84213(14) 0.41979(7) 0.0286(3) Uani 1 1 d . . . . .
O2 O 0.56364(15) 0.64361(14) 0.39644(7) 0.0306(3) Uani 1 1 d . . . . .
O3 O 0.60608(14) 0.77200(15) 0.31518(7) 0.0271(3) Uani 1 1 d . . . . .
S1 S 0.65134(5) 0.73628(4) 0.37444(2) 0.01771(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N5 2.2253(17) . ?
Ag1 N2 2.4721(15) . ?
Ag1 N1 2.4753(15) . ?
Ag1 N3 2.4933(15) . ?
Ag1 N4 2.5283(16) . ?
N1 C8 1.477(2) . ?
N1 C1 1.481(2) . ?
N1 C9 1.490(2) . ?
N2 C3 1.479(2) . ?
N2 C2 1.479(2) . ?
N2 C18 1.480(2) . ?
N3 C4 1.472(2) . ?
N3 C5 1.473(2) . ?
N3 C27 1.484(2) . ?
N4 C6 1.471(2) . ?
N4 C7 1.475(2) . ?
N4 C36 1.484(2) . ?
C1 C2 1.521(3) . ?
C3 C4 1.519(3) . ?
C5 C6 1.521(3) . ?
C7 C8 1.522(3) . ?
C9 C10 1.497(3) . ?
C10 C11 1.325(3) . ?
C11 C12 1.472(3) . ?
C12 C17 1.393(3) . ?
C12 C13 1.401(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.367(4) . ?
C15 F1 1.365(3) . ?
C15 C16 1.369(4) . ?
C16 C17 1.391(3) . ?
C18 C19 1.500(3) . ?
C19 C20 1.318(3) . ?
C20 C21 1.477(3) . ?
C21 C26 1.396(3) . ?
C21 C22 1.400(3) . ?
C22 C23 1.384(3) . ?
C23 C24 1.372(3) . ?
C24 F2 1.360(2) . ?
C24 C25 1.370(3) . ?
C25 C26 1.394(3) . ?
C27 C28 1.501(3) . ?
C28 C29 1.316(3) . ?
C29 C30 1.475(3) . ?
C30 C35 1.398(3) . ?
C30 C31 1.400(3) . ?
C31 C32 1.388(3) . ?
C32 C33 1.372(3) . ?
C33 C34 1.366(3) . ?
C33 F3 1.367(2) . ?
C34 C35 1.389(3) . ?
C36 C37 1.492(3) . ?
C37 C38 1.323(3) . ?
C38 C39 1.475(3) . ?
C39 C40 1.394(3) . ?
C39 C44 1.397(3) . ?
C40 C41 1.389(3) . ?
C41 C42 1.367(3) . ?
C42 F4 1.361(3) . ?
C42 C43 1.374(4) . ?
C43 C44 1.381(3) . ?
C45 N5 1.139(3) . ?
C45 C46 1.458(3) . ?
C47 F7 1.317(2) . ?
C47 F5 1.327(2) . ?
C47 F6 1.331(2) . ?
C47 S1 1.832(2) . ?
O1 S1 1.4406(15) . ?
O2 S1 1.4367(15) . ?
O3 S1 1.4384(15) . ?

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
N5 Ag1 N2 121.06(6) . . ?
N5 Ag1 N1 119.03(6) . . ?
N2 Ag1 N1 76.11(5) . . ?
N5 Ag1 N3 123.01(6) . . ?
N2 Ag1 N3 74.12(5) . . ?
N1 Ag1 N3 117.94(5) . . ?
N5 Ag1 N4 121.14(6) . . ?
N2 Ag1 N4 117.79(5) . . ?
N1 Ag1 N4 74.80(5) . . ?
N3 Ag1 N4 73.25(5) . . ?
C8 N1 C1 111.10(15) . . ?
C8 N1 C9 109.26(15) . . ?
C1 N1 C9 108.94(15) . . ?
C8 N1 Ag1 105.65(11) . . ?
C1 N1 Ag1 105.67(11) . . ?
C9 N1 Ag1 116.16(11) . . ?
C3 N2 C2 109.94(14) . . ?
C3 N2 C18 109.95(15) . . ?
C2 N2 C18 110.12(14) . . ?
C3 N2 Ag1 109.30(11) . . ?
C2 N2 Ag1 105.29(11) . . ?
C18 N2 Ag1 112.14(11) . . ?
C4 N3 C5 109.67(15) . . ?
C4 N3 C27 111.14(15) . . ?
C5 N3 C27 110.13(14) . . ?
C4 N3 Ag1 106.16(11) . . ?
C5 N3 Ag1 108.84(11) . . ?
C27 N3 Ag1 110.81(11) . . ?
C6 N4 C7 111.35(15) . . ?
C6 N4 C36 110.53(15) . . ?
C7 N4 C36 109.01(15) . . ?
C6 N4 Ag1 106.33(11) . . ?
C7 N4 Ag1 105.36(11) . . ?
C36 N4 Ag1 114.16(12) . . ?
N1 C1 C2 114.13(15) . . ?
N2 C2 C1 113.73(15) . . ?
N2 C3 C4 112.86(15) . . ?
N3 C4 C3 113.72(15) . . ?
N3 C5 C6 113.09(15) . . ?
N4 C6 C5 112.39(16) . . ?
N4 C7 C8 113.62(15) . . ?
N1 C8 C7 112.30(15) . . ?
N1 C9 C10 113.08(16) . . ?
C11 C10 C9 122.8(2) . . ?
C10 C11 C12 126.3(2) . . ?
C17 C12 C13 117.9(2) . . ?
C17 C12 C11 119.13(19) . . ?
C13 C12 C11 122.97(19) . . ?
C14 C13 C12 121.0(2) . . ?
C15 C14 C13 118.6(2) . . ?
F1 C15 C14 118.5(2) . . ?
F1 C15 C16 118.4(2) . . ?
C14 C15 C16 123.0(2) . . ?
C15 C16 C17 118.0(2) . . ?
C16 C17 C12 121.6(2) . . ?
N2 C18 C19 113.27(16) . . ?
C20 C19 C18 124.5(2) . . ?
C19 C20 C21 126.1(2) . . ?
C26 C21 C22 117.91(19) . . ?
C26 C21 C20 120.07(19) . . ?
C22 C21 C20 122.02(19) . . ?
C23 C22 C21 120.9(2) . . ?
C24 C23 C22 119.1(2) . . ?
F2 C24 C25 119.1(2) . . ?
F2 C24 C23 118.3(2) . . ?
C25 C24 C23 122.5(2) . . ?
C24 C25 C26 118.0(2) . . ?
C25 C26 C21 121.6(2) . . ?
N3 C27 C28 111.31(16) . . ?
C29 C28 C27 125.14(19) . . ?
C28 C29 C30 126.2(2) . . ?
C35 C30 C31 117.65(19) . . ?
C35 C30 C29 119.35(19) . . ?
C31 C30 C29 123.00(18) . . ?
C32 C31 C30 121.2(2) . . ?
C33 C32 C31 118.4(2) . . ?
C34 C33 F3 119.0(2) . . ?
C34 C33 C32 123.1(2) . . ?
F3 C33 C32 117.9(2) . . ?
C33 C34 C35 118.0(2) . . ?
C34 C35 C30 121.7(2) . . ?
N4 C36 C37 112.68(16) . . ?
C38 C37 C36 124.5(2) . . ?
C37 C38 C39 125.8(2) . . ?
C40 C39 C44 117.8(2) . . ?
C40 C39 C38 119.59(19) . . ?
C44 C39 C38 122.6(2) . . ?
C41 C40 C39 121.6(2) . . ?
C42 C41 C40 118.0(2) . . ?
F4 C42 C41 118.8(2) . . ?
F4 C42 C43 118.5(2) . . ?
C41 C42 C43 122.7(2) . . ?
C42 C43 C44 118.6(2) . . ?
C43 C44 C39 121.2(2) . . ?
N5 C45 C46 179.6(2) . . ?
F7 C47 F5 107.80(18) . . ?
F7 C47 F6 106.33(17) . . ?
F5 C47 F6 106.27(17) . . ?
F7 C47 S1 112.37(14) . . ?
F5 C47 S1 111.97(14) . . ?
F6 C47 S1 111.73(14) . . ?
C45 N5 Ag1 179.88(18) . . ?
O2 S1 O3 114.99(9) . . ?
O2 S1 O1 115.08(9) . . ?
O3 S1 O1 115.48(9) . . ?
O2 S1 C47 103.44(9) . . ?
O3 S1 C47 102.51(9) . . ?
O1 S1 C47 102.68(9) . . ?

_refine_diff_density_max         0.612
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_1_Co
_database_code_depnum_ccdc_archive 'CCDC 1974353'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Toho University
Japan
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H52 Co N5 O3, N O3'
_chemical_formula_sum            'C44 H52 Co N6 O6'
_chemical_formula_weight         819.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   17.4039(10)
_cell_length_b                   28.4415(16)
_cell_length_c                   8.1734(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4045.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2942
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      22.85

_exptl_crystal_description       PLATE
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    0.481
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22297
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.340
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4057
_reflns_number_gt                3256
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+2.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4057
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.89947(2) 0.2500 0.78822(5) 0.01554(14) Uani 1 2 d S T P A .
O1 O 0.94830(14) 0.2500 0.5482(3) 0.0334(6) Uani 1 2 d S T P . .
O2 O 1.02342(14) 0.2500 0.7548(3) 0.0336(6) Uani 1 2 d S T P . .
O3 O 1.07254(15) 0.2500 0.5109(3) 0.0390(7) Uani 1 2 d S T P . .
O4 O 0.62024(14) 0.2500 0.3718(3) 0.0458(8) Uani 1 2 d S T P . .
O5 O 0.70070(12) 0.28838(11) 0.2209(3) 0.0682(8) Uani 1 1 d . . . . .
N1 N 0.90874(12) 0.30048(7) 0.9891(2) 0.0265(5) Uani 1 1 d . . . . .
N2 N 0.80915(12) 0.30031(9) 0.7155(2) 0.0333(5) Uani 1 1 d . . . . .
N3 N 1.01707(16) 0.2500 0.6013(3) 0.0227(6) Uani 1 2 d S T P . .
N4 N 0.67356(19) 0.2500 0.2699(4) 0.0498(11) Uani 1 2 d S T P . .
C1 C 0.9269(4) 0.26708(16) 1.1438(5) 0.0208(12) Uani 0.518(6) 1 d . . P A 1
H1A H 0.9784 0.2765 1.1832 0.025 Uiso 0.518(6) 1 calc R U P A 1
H1B H 0.8902 0.2766 1.2302 0.025 Uiso 0.518(6) 1 calc R U P A 1
C2 C 0.8406(3) 0.3228(2) 1.0133(8) 0.0226(12) Uani 0.518(6) 1 d . . P A 1
H2A H 0.8465 0.3480 1.0956 0.027 Uiso 0.518(6) 1 calc R U P A 1
H2B H 0.8014 0.3003 1.0529 0.027 Uiso 0.518(6) 1 calc R U P A 1
C3 C 0.8168(3) 0.34311(18) 0.8515(7) 0.0239(13) Uani 0.518(6) 1 d . . P A 1
H3A H 0.8554 0.3663 0.8144 0.029 Uiso 0.518(6) 1 calc R U P A 1
H3B H 0.7668 0.3594 0.8632 0.029 Uiso 0.518(6) 1 calc R U P A 1
C4 C 0.7383(3) 0.28184(18) 0.7305(7) 0.0251(12) Uani 0.518(6) 1 d . . P A 1
H4A H 0.7060 0.2932 0.6390 0.030 Uiso 0.518(6) 1 calc R U P A 1
H4B H 0.7151 0.2932 0.8337 0.030 Uiso 0.518(6) 1 calc R U P A 1
C1' C 0.8815(3) 0.27760(18) 1.1316(5) 0.0184(12) Uani 0.482(6) 1 d . . P A 2
H1'1 H 0.8282 0.2883 1.1516 0.022 Uiso 0.482(6) 1 calc R U P A 2
H1'2 H 0.9130 0.2883 1.2252 0.022 Uiso 0.482(6) 1 calc R U P A 2
C2' C 0.8430(3) 0.3402(2) 0.9492(9) 0.0210(13) Uani 0.482(6) 1 d . . P A 2
H2'1 H 0.8241 0.3540 1.0530 0.025 Uiso 0.482(6) 1 calc R U P A 2
H2'2 H 0.8660 0.3658 0.8832 0.025 Uiso 0.482(6) 1 calc R U P A 2
C3' C 0.7766(3) 0.31889(19) 0.8570(6) 0.0186(13) Uani 0.482(6) 1 d . . P A 2
H3'1 H 0.7517 0.2939 0.9225 0.022 Uiso 0.482(6) 1 calc R U P A 2
H3'2 H 0.7378 0.3431 0.8297 0.022 Uiso 0.482(6) 1 calc R U P A 2
C4' C 0.7429(3) 0.26423(16) 0.6393(7) 0.0190(13) Uani 0.482(6) 1 d . . P A 2
H4'1 H 0.6942 0.2734 0.6932 0.023 Uiso 0.482(6) 1 calc R U P A 2
H4'2 H 0.7374 0.2734 0.5230 0.023 Uiso 0.482(6) 1 calc R U P A 2
C5 C 0.98084(14) 0.32857(9) 0.9873(3) 0.0271(5) Uani 1 1 d . . . . .
H5A H 0.9834 0.3467 0.8840 0.033 Uiso 1 1 calc R U . . .
H5B H 1.0254 0.3069 0.9897 0.033 Uiso 1 1 calc R U . . .
C6 C 0.98661(15) 0.36207(9) 1.1295(3) 0.0313(6) Uani 1 1 d . . . . .
H6A H 0.9578 0.3904 1.1260 0.038 Uiso 1 1 calc R U . . .
C7 C 1.03019(14) 0.35361(10) 1.2592(3) 0.0329(6) Uani 1 1 d . . . . .
H7A H 1.0609 0.3260 1.2559 0.040 Uiso 1 1 calc R U . . .
C8 C 1.03574(15) 0.38258(9) 1.4078(3) 0.0306(6) Uani 1 1 d . . . . .
C9 C 1.09273(18) 0.37269(12) 1.5217(4) 0.0486(8) Uani 1 1 d . . . . .
H9A H 1.1271 0.3473 1.5029 0.058 Uiso 1 1 calc R U . . .
C10 C 1.10001(19) 0.39968(13) 1.6635(4) 0.0567(9) Uani 1 1 d . . . . .
H10A H 1.1394 0.3928 1.7401 0.068 Uiso 1 1 calc R U . . .
C11 C 1.05046(17) 0.43612(11) 1.6922(4) 0.0457(8) Uani 1 1 d . . . . .
H11A H 1.0561 0.4549 1.7875 0.055 Uiso 1 1 calc R U . . .
C12 C 0.99235(16) 0.44542(10) 1.5823(3) 0.0386(7) Uani 1 1 d . . . . .
H12A H 0.9572 0.4702 1.6034 0.046 Uiso 1 1 calc R U . . .
C13 C 0.98501(16) 0.41882(10) 1.4418(3) 0.0343(6) Uani 1 1 d . . . . .
H13A H 0.9445 0.4255 1.3673 0.041 Uiso 1 1 calc R U . . .
C14 C 0.82980(15) 0.32824(9) 0.5692(3) 0.0276(5) Uani 1 1 d . . . . .
H14A H 0.8383 0.3064 0.4767 0.033 Uiso 1 1 calc R U . . .
H14B H 0.8791 0.3445 0.5908 0.033 Uiso 1 1 calc R U . . .
C15 C 0.77142(15) 0.36436(9) 0.5177(3) 0.0273(5) Uani 1 1 d . . . . .
H15A H 0.7264 0.3539 0.4631 0.033 Uiso 1 1 calc R U . . .
C16 C 0.77957(14) 0.40974(9) 0.5443(3) 0.0313(6) Uani 1 1 d . . . . .
H16A H 0.8263 0.4191 0.5946 0.038 Uiso 1 1 calc R U . . .
C17 C 0.72509(15) 0.44775(9) 0.5056(3) 0.0299(6) Uani 1 1 d . . . . .
C18 C 0.65923(14) 0.44052(9) 0.4123(3) 0.0279(5) Uani 1 1 d . . . . .
H18A H 0.6497 0.4104 0.3664 0.033 Uiso 1 1 calc R U . . .
C19 C 0.60770(15) 0.47646(9) 0.3854(3) 0.0320(6) Uani 1 1 d . . . . .
H19A H 0.5628 0.4708 0.3225 0.038 Uiso 1 1 calc R U . . .
C20 C 0.62090(17) 0.52072(10) 0.4495(3) 0.0379(7) Uani 1 1 d . . . . .
H20A H 0.5852 0.5454 0.4309 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6858(2) 0.52870(10) 0.5401(4) 0.0503(8) Uani 1 1 d . . . . .
H21A H 0.6954 0.5590 0.5843 0.060 Uiso 1 1 calc R U . . .
C22 C 0.73757(19) 0.49258(10) 0.5672(4) 0.0462(8) Uani 1 1 d . . . . .
H22A H 0.7826 0.4986 0.6294 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.138(2) . ?
Co1 O2 2.174(2) . ?
Co1 N1 2.1872(19) . ?
Co1 N1 2.1873(19) 7_565 ?
Co1 N2 2.207(2) 7_565 ?
Co1 N2 2.207(2) . ?
O1 N3 1.273(4) . ?
O2 N3 1.260(4) . ?
O3 N3 1.215(4) . ?
O4 N4 1.247(4) . ?
O5 N4 1.255(3) . ?
N1 C2 1.359(6) . ?
N1 C1' 1.415(5) . ?
N1 C5 1.488(3) . ?
N1 C1 1.612(5) . ?
N1 C2' 1.641(7) . ?
N2 C4 1.345(5) . ?
N2 C3' 1.392(5) . ?
N2 C14 1.480(3) . ?
N2 C3 1.654(6) . ?
N2 C4' 1.665(5) . ?
N4 O5 1.255(3) 7_565 ?
C1 C1 0.971(9) 7_565 ?
C2 C3 1.502(8) . ?
C4 C4 1.811(10) 7_565 ?
C1' C1' 1.570(10) 7_565 ?
C2' C3' 1.508(8) . ?
C4' C4' 0.809(9) 7_565 ?
C5 C6 1.506(3) . ?
C6 C7 1.326(4) . ?
C7 C8 1.470(3) . ?
C8 C13 1.385(4) . ?
C8 C9 1.389(4) . ?
C9 C10 1.396(4) . ?
C10 C11 1.369(4) . ?
C11 C12 1.378(4) . ?
C12 C13 1.381(4) . ?
C14 C15 1.505(3) . ?
C15 C16 1.317(4) . ?
C16 C17 1.472(3) . ?
C17 C22 1.388(4) . ?
C17 C18 1.392(3) . ?
C18 C19 1.377(3) . ?
C19 C20 1.383(4) . ?
C20 C21 1.370(4) . ?
C21 C22 1.384(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
O1 Co1 O2 59.37(9) . . ?
O1 Co1 N1 131.27(6) . . ?
O2 Co1 N1 91.21(7) . . ?
O1 Co1 N1 131.27(6) . 7_565 ?
O2 Co1 N1 91.20(7) . 7_565 ?
N1 Co1 N1 82.05(11) . 7_565 ?
O1 Co1 N2 92.07(7) . 7_565 ?
O2 Co1 N2 132.28(7) . 7_565 ?
N1 Co1 N2 132.86(8) . 7_565 ?
N1 Co1 N2 80.16(8) 7_565 7_565 ?
O1 Co1 N2 92.07(7) . . ?
O2 Co1 N2 132.28(7) . . ?
N1 Co1 N2 80.16(8) . . ?
N1 Co1 N2 132.86(8) 7_565 . ?
N2 Co1 N2 80.82(13) 7_565 . ?
N3 O1 Co1 93.52(17) . . ?
N3 O2 Co1 92.18(18) . . ?
C2 N1 C5 119.1(3) . . ?
C1' N1 C5 122.5(3) . . ?
C2 N1 C1 109.4(3) . . ?
C5 N1 C1 99.2(3) . . ?
C1' N1 C2' 104.3(3) . . ?
C5 N1 C2' 102.5(3) . . ?
C2 N1 Co1 110.5(3) . . ?
C1' N1 Co1 106.9(2) . . ?
C5 N1 Co1 114.03(14) . . ?
C1 N1 Co1 102.49(18) . . ?
C2' N1 Co1 104.6(2) . . ?
C4 N2 C14 120.4(3) . . ?
C3' N2 C14 124.5(3) . . ?
C4 N2 C3 107.4(3) . . ?
C14 N2 C3 97.4(3) . . ?
C3' N2 C4' 105.2(3) . . ?
C14 N2 C4' 101.3(2) . . ?
C4 N2 Co1 112.0(2) . . ?
C3' N2 Co1 108.2(2) . . ?
C14 N2 Co1 113.12(15) . . ?
C3 N2 Co1 103.8(2) . . ?
C4' N2 Co1 101.23(19) . . ?
O3 N3 O2 122.4(3) . . ?
O3 N3 O1 122.7(3) . . ?
O2 N3 O1 114.9(3) . . ?
O4 N4 O5 119.55(18) . 7_565 ?
O4 N4 O5 119.55(18) . . ?
O5 N4 O5 120.9(4) 7_565 . ?
C1 C1 N1 126.10(17) 7_565 . ?
N1 C2 C3 107.1(5) . . ?
C2 C3 N2 109.3(4) . . ?
N2 C4 C4 113.0(2) . 7_565 ?
N1 C1' C1' 117.4(2) . 7_565 ?
C3' C2' N1 110.9(4) . . ?
N2 C3' C2' 104.8(4) . . ?
C4' C4' N2 128.04(16) 7_565 . ?
N1 C5 C6 112.9(2) . . ?
C7 C6 C5 122.7(2) . . ?
C6 C7 C8 126.6(3) . . ?
C13 C8 C9 118.1(2) . . ?
C13 C8 C7 122.7(2) . . ?
C9 C8 C7 119.1(2) . . ?
C8 C9 C10 120.7(3) . . ?
C11 C10 C9 120.1(3) . . ?
C10 C11 C12 119.7(3) . . ?
C11 C12 C13 120.3(3) . . ?
C12 C13 C8 121.0(3) . . ?
N2 C14 C15 115.4(2) . . ?
C16 C15 C14 123.4(2) . . ?
C15 C16 C17 127.9(2) . . ?
C22 C17 C18 117.6(2) . . ?
C22 C17 C16 119.7(2) . . ?
C18 C17 C16 122.6(2) . . ?
C19 C18 C17 120.9(2) . . ?
C18 C19 C20 120.5(2) . . ?
C21 C20 C19 119.5(3) . . ?
C20 C21 C22 120.0(3) . . ?
C21 C22 C17 121.5(3) . . ?

_refine_diff_density_max         0.528
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1974358'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Toho University
Japan
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H72 N8'
_chemical_formula_sum            'C52 H72 N8'
_chemical_formula_weight         809.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           81
_space_group_name_H-M_alt        'P -4'
_space_group_name_Hall           'P -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. 
;

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

_cell_length_a                   17.703(2)
_cell_length_b                   17.703(2)
_cell_length_c                   14.619(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4581.5(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    478
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      18.56

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26843
_diffrn_reflns_av_unetI/netI     0.2408
_diffrn_reflns_av_R_equivalents  0.1881
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.150
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9016
_reflns_number_gt                3639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0968P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 954 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.5(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9016
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2344
_refine_ls_R_factor_gt           0.0990
_refine_ls_wR_factor_ref         0.2843
_refine_ls_wR_factor_gt          0.2147
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4055(5) -0.0618(5) 0.4124(5) 0.023(2) Uani 1 1 d . . . . .
N2 N 0.4404(5) 0.0908(5) 0.5162(5) 0.028(2) Uani 1 1 d . . . . .
N3 N 0.3658(6) -0.1053(5) -0.1899(6) 0.032(3) Uani 1 1 d . . . . .
N4 N 0.3878(5) 0.1447(5) 1.1193(6) 0.028(2) Uani 1 1 d . . . . .
N5 N 0.0631(5) 0.0912(5) 0.0527(6) 0.025(2) Uani 1 1 d . . . . .
N6 N 0.1068(5) 0.1388(6) 0.6540(6) 0.032(3) Uani 1 1 d . . . . .
N7 N 0.4391(5) 0.4078(5) 0.0515(5) 0.025(2) Uani 1 1 d . . . . .
N8 N 0.3892(5) 0.3625(5) 0.6560(6) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.4563(6) -0.1279(6) 0.4087(7) 0.023(3) Uani 1 1 d . . . . .
H1A H 0.4499 -0.1531 0.3488 0.028 Uiso 1 1 calc R U . . .
H1B H 0.4408 -0.1642 0.4567 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3889(6) -0.0417(6) 0.5070(6) 0.028(3) Uani 1 1 d . . . . .
H2A H 0.4328 -0.0555 0.5456 0.034 Uiso 1 1 calc R U . . .
H2B H 0.3451 -0.0717 0.5282 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3714(7) 0.0426(6) 0.5208(7) 0.031(3) Uani 1 1 d . . . . .
H3A H 0.3353 0.0593 0.4732 0.037 Uiso 1 1 calc R U . . .
H3B H 0.3469 0.0497 0.5811 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4609(6) 0.1095(6) 0.4218(6) 0.028(3) Uani 1 1 d . . . . .
H4A H 0.4305 0.1533 0.4017 0.033 Uiso 1 1 calc R U . . .
H4B H 0.4477 0.0662 0.3819 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3358(6) -0.0743(7) 0.3591(7) 0.030(3) Uani 1 1 d . . . . .
H5A H 0.2975 -0.0364 0.3773 0.036 Uiso 1 1 calc R U . . .
H5B H 0.3154 -0.1250 0.3733 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3499(6) -0.0683(6) 0.2583(6) 0.021(3) Uani 1 1 d . . . . .
H6A H 0.3726 -0.0231 0.2367 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3334(6) -0.1212(7) 0.1962(7) 0.027(3) Uani 1 1 d . . . . .
H7A H 0.3152 -0.1678 0.2195 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3399(6) -0.1159(6) 0.0969(7) 0.027(3) Uani 1 1 d . . . . .
C9 C 0.3522(6) -0.0475(7) 0.0515(7) 0.030(3) Uani 1 1 d . . . . .
H9A H 0.3557 -0.0023 0.0862 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3595(6) -0.0439(6) -0.0422(6) 0.025(3) Uani 1 1 d . . . . .
H10A H 0.3671 0.0037 -0.0707 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3557(6) -0.1095(6) -0.0965(7) 0.020(3) Uani 1 1 d . . . . .
C12 C 0.3447(6) -0.1772(7) -0.0518(7) 0.028(3) Uani 1 1 d . . . . .
H12A H 0.3428 -0.2226 -0.0865 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3362(6) -0.1809(6) 0.0430(7) 0.025(3) Uani 1 1 d . . . . .
H13A H 0.3279 -0.2284 0.0714 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3606(7) -0.1726(7) -0.2431(7) 0.037(3) Uani 1 1 d . . . . .
H14A H 0.3690 -0.1604 -0.3077 0.055 Uiso 1 1 calc R U . . .
H14B H 0.3989 -0.2087 -0.2226 0.055 Uiso 1 1 calc R U . . .
H14C H 0.3102 -0.1947 -0.2357 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3704(8) -0.0328(7) -0.2354(7) 0.043(3) Uani 1 1 d . . . . .
H15A H 0.3776 -0.0406 -0.3012 0.064 Uiso 1 1 calc R U . . .
H15B H 0.3236 -0.0046 -0.2250 0.064 Uiso 1 1 calc R U . . .
H15C H 0.4132 -0.0042 -0.2107 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4291(7) 0.1606(6) 0.5709(6) 0.030(3) Uani 1 1 d . . . . .
H16A H 0.4681 0.1981 0.5538 0.036 Uiso 1 1 calc R U . . .
H16B H 0.3791 0.1825 0.5559 0.036 Uiso 1 1 calc R U . . .
C17 C 0.4331(6) 0.1468(6) 0.6709(7) 0.028(3) Uani 1 1 d . . . . .
H17A H 0.4758 0.1199 0.6930 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3823(7) 0.1686(6) 0.7318(7) 0.027(3) Uani 1 1 d . . . . .
H18A H 0.3374 0.1899 0.7073 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3858(6) 0.1644(6) 0.8315(7) 0.026(3) Uani 1 1 d . . . . .
C20 C 0.4513(6) 0.1486(6) 0.8792(6) 0.024(3) Uani 1 1 d . . . . .
H20A H 0.4970 0.1411 0.8463 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4520(6) 0.1433(6) 0.9741(7) 0.030(3) Uani 1 1 d . . . . .
H21A H 0.4984 0.1333 1.0044 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3872(7) 0.1523(7) 1.0256(7) 0.026(3) Uani 1 1 d . . . . .
C23 C 0.3197(6) 0.1701(6) 0.9779(7) 0.027(3) Uani 1 1 d . . . . .
H23A H 0.2742 0.1778 1.0109 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3199(7) 0.1761(7) 0.8843(7) 0.030(3) Uani 1 1 d . . . . .
H24A H 0.2742 0.1887 0.8539 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3183(7) 0.1492(7) 1.1706(8) 0.040(3) Uani 1 1 d . . . . .
H25A H 0.3291 0.1426 1.2359 0.060 Uiso 1 1 calc R U . . .
H25B H 0.2948 0.1986 1.1606 0.060 Uiso 1 1 calc R U . . .
H25C H 0.2838 0.1093 1.1501 0.060 Uiso 1 1 calc R U . . .
C26 C 0.4576(7) 0.1307(7) 1.1676(6) 0.034(3) Uani 1 1 d . . . . .
H26A H 0.4475 0.1269 1.2334 0.051 Uiso 1 1 calc R U . . .
H26B H 0.4799 0.0833 1.1459 0.051 Uiso 1 1 calc R U . . .
H26C H 0.4929 0.1724 1.1564 0.051 Uiso 1 1 calc R U . . .
C27 C 0.0444(7) 0.1096(7) -0.0453(7) 0.033(3) Uani 1 1 d . . . . .
H27A H 0.0566 0.0657 -0.0845 0.040 Uiso 1 1 calc R U . . .
H27B H 0.0756 0.1528 -0.0658 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1296(6) 0.0401(6) 0.0559(7) 0.030(3) Uani 1 1 d . . . . .
H28A H 0.1559 0.0474 0.1149 0.036 Uiso 1 1 calc R U . . .
H28B H 0.1650 0.0545 0.0065 0.036 Uiso 1 1 calc R U . . .
C29 C 0.0777(7) 0.1600(7) 0.1013(7) 0.035(3) Uani 1 1 d . . . . .
H29A H 0.0415 0.1993 0.0812 0.042 Uiso 1 1 calc R U . . .
H29B H 0.1293 0.1779 0.0870 0.042 Uiso 1 1 calc R U . . .
C30 C 0.0700(7) 0.1480(6) 0.2063(7) 0.033(3) Uani 1 1 d . . . . .
H30A H 0.0238 0.1280 0.2289 0.040 Uiso 1 1 calc R U . . .
C31 C 0.1224(7) 0.1636(6) 0.2645(8) 0.031(3) Uani 1 1 d . . . . .
H31A H 0.1699 0.1778 0.2395 0.037 Uiso 1 1 calc R U . . .
C32 C 0.1177(7) 0.1618(6) 0.3666(7) 0.027(3) Uani 1 1 d . . . . .
C33 C 0.1812(7) 0.1680(6) 0.4204(8) 0.029(3) Uani 1 1 d . . . . .
H33A H 0.2285 0.1772 0.3918 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1786(6) 0.1612(6) 0.5147(8) 0.031(3) Uani 1 1 d . . . . .
H34A H 0.2237 0.1655 0.5496 0.037 Uiso 1 1 calc R U . . .
C35 C 0.1111(7) 0.1483(6) 0.5576(8) 0.029(3) Uani 1 1 d . . . . .
C36 C 0.0468(7) 0.1435(7) 0.5063(8) 0.032(3) Uani 1 1 d . . . . .
H36A H -0.0002 0.1357 0.5361 0.039 Uiso 1 1 calc R U . . .
C37 C 0.0485(7) 0.1496(6) 0.4127(8) 0.032(3) Uani 1 1 d . . . . .
H37A H 0.0029 0.1457 0.3786 0.039 Uiso 1 1 calc R U . . .
C38 C 0.0351(7) 0.1253(7) 0.6985(7) 0.040(3) Uani 1 1 d . . . . .
H38A H 0.0430 0.1202 0.7646 0.059 Uiso 1 1 calc R U . . .
H38B H 0.0011 0.1678 0.6867 0.059 Uiso 1 1 calc R U . . .
H38C H 0.0127 0.0787 0.6745 0.059 Uiso 1 1 calc R U . . .
C39 C 0.1748(7) 0.1445(7) 0.7062(8) 0.042(3) Uani 1 1 d . . . . .
H39A H 0.1634 0.1368 0.7712 0.062 Uiso 1 1 calc R U . . .
H39B H 0.2107 0.1060 0.6857 0.062 Uiso 1 1 calc R U . . .
H39C H 0.1969 0.1948 0.6977 0.062 Uiso 1 1 calc R U . . .
C40 C 0.4606(6) 0.3885(6) -0.0412(6) 0.020(3) Uani 1 1 d . . . . .
H40A H 0.4465 0.4308 -0.0820 0.025 Uiso 1 1 calc R U . . .
H40B H 0.4313 0.3437 -0.0607 0.025 Uiso 1 1 calc R U . . .
C41 C 0.3717(6) 0.4559(6) 0.0541(7) 0.027(3) Uani 1 1 d . . . . .
H41A H 0.3460 0.4488 0.1136 0.033 Uiso 1 1 calc R U . . .
H41B H 0.3364 0.4394 0.0055 0.033 Uiso 1 1 calc R U . . .
C42 C 0.4284(7) 0.3399(6) 0.1084(7) 0.029(3) Uani 1 1 d . . . . .
H42A H 0.3785 0.3176 0.0937 0.034 Uiso 1 1 calc R U . . .
H42B H 0.4674 0.3023 0.0914 0.034 Uiso 1 1 calc R U . . .
C43 C 0.4323(7) 0.3524(6) 0.2072(8) 0.033(3) Uani 1 1 d . . . . .
H43A H 0.4760 0.3773 0.2297 0.039 Uiso 1 1 calc R U . . .
C44 C 0.3793(7) 0.3318(6) 0.2705(7) 0.030(3) Uani 1 1 d . . . . .
H44A H 0.3345 0.3090 0.2477 0.036 Uiso 1 1 calc R U . . .
C45 C 0.3842(6) 0.3410(7) 0.3672(8) 0.029(3) Uani 1 1 d . . . . .
C46 C 0.4498(6) 0.3547(6) 0.4154(8) 0.030(3) Uani 1 1 d . . . . .
H46A H 0.4954 0.3608 0.3820 0.036 Uiso 1 1 calc R U . . .
C47 C 0.4529(6) 0.3601(6) 0.5108(7) 0.028(3) Uani 1 1 d . . . . .
H47A H 0.5001 0.3678 0.5403 0.033 Uiso 1 1 calc R U . . .
C48 C 0.3852(6) 0.3541(6) 0.5645(7) 0.024(3) Uani 1 1 d . . . . .
C49 C 0.3189(6) 0.3399(6) 0.5156(7) 0.025(3) Uani 1 1 d . . . . .
H49A H 0.2726 0.3353 0.5480 0.030 Uiso 1 1 calc R U . . .
C50 C 0.3185(7) 0.3325(6) 0.4218(8) 0.032(3) Uani 1 1 d . . . . .
H50A H 0.2721 0.3211 0.3922 0.039 Uiso 1 1 calc R U . . .
C51 C 0.3177(7) 0.3598(7) 0.7114(7) 0.034(3) Uani 1 1 d . . . . .
H51A H 0.3297 0.3668 0.7763 0.051 Uiso 1 1 calc R U . . .
H51B H 0.2836 0.4002 0.6913 0.051 Uiso 1 1 calc R U . . .
H51C H 0.2930 0.3108 0.7027 0.051 Uiso 1 1 calc R U . . .
C52 C 0.4596(7) 0.3690(7) 0.7055(8) 0.039(3) Uani 1 1 d . . . . .
H52A H 0.4491 0.3747 0.7710 0.058 Uiso 1 1 calc R U . . .
H52B H 0.4900 0.3235 0.6956 0.058 Uiso 1 1 calc R U . . .
H52C H 0.4874 0.4133 0.6836 0.058 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.458(12) . ?
N1 C5 1.476(12) . ?
N1 C1 1.477(13) . ?
N2 C4 1.466(12) . ?
N2 C16 1.487(13) . ?
N2 C3 1.490(14) . ?
N3 C11 1.380(13) . ?
N3 C14 1.425(13) . ?
N3 C15 1.448(13) . ?
N4 C22 1.377(13) . ?
N4 C25 1.442(13) . ?
N4 C26 1.446(13) . ?
N5 C29 1.434(14) . ?
N5 C28 1.486(14) . ?
N5 C27 1.505(13) . ?
N6 C35 1.421(14) . ?
N6 C39 1.429(13) . ?
N6 C38 1.446(14) . ?
N7 C40 1.449(12) . ?
N7 C41 1.467(13) . ?
N7 C42 1.474(13) . ?
N8 C48 1.348(13) . ?
N8 C52 1.446(14) . ?
N8 C51 1.504(13) . ?
C1 C4 1.513(14) 3_655 ?
C2 C3 1.538(15) . ?
C4 C1 1.513(14) 3_655 ?
C5 C6 1.498(13) . ?
C6 C7 1.336(14) . ?
C7 C8 1.460(14) . ?
C8 C13 1.395(15) . ?
C8 C9 1.398(15) . ?
C9 C10 1.377(13) . ?
C10 C11 1.408(14) . ?
C11 C12 1.379(14) . ?
C12 C13 1.396(13) . ?
C16 C17 1.483(13) . ?
C17 C18 1.323(14) . ?
C18 C19 1.462(14) . ?
C19 C20 1.381(14) . ?
C19 C24 1.413(14) . ?
C20 C21 1.390(13) . ?
C21 C22 1.382(14) . ?
C22 C23 1.417(14) . ?
C23 C24 1.373(14) . ?
C27 C28 1.545(15) 4 ?
C28 C27 1.545(15) 2 ?
C29 C30 1.556(15) . ?
C30 C31 1.289(15) . ?
C31 C32 1.496(15) . ?
C32 C33 1.376(15) . ?
C32 C37 1.414(15) . ?
C33 C34 1.384(14) . ?
C34 C35 1.369(15) . ?
C35 C36 1.367(15) . ?
C36 C37 1.373(15) . ?
C40 C41 1.518(14) 4_655 ?
C41 C40 1.518(14) 2_565 ?
C42 C43 1.463(14) . ?
C43 C44 1.368(15) . ?
C44 C45 1.425(15) . ?
C45 C46 1.380(15) . ?
C45 C50 1.418(15) . ?
C46 C47 1.399(15) . ?
C47 C48 1.436(15) . ?
C48 C49 1.398(15) . ?
C49 C50 1.378(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C5 111.7(9) . . ?
C2 N1 C1 110.5(8) . . ?
C5 N1 C1 111.8(8) . . ?
C4 N2 C16 110.6(8) . . ?
C4 N2 C3 112.0(8) . . ?
C16 N2 C3 109.9(9) . . ?
C11 N3 C14 119.2(9) . . ?
C11 N3 C15 120.6(9) . . ?
C14 N3 C15 119.6(9) . . ?
C22 N4 C25 120.4(9) . . ?
C22 N4 C26 120.6(9) . . ?
C25 N4 C26 119.0(9) . . ?
C29 N5 C28 111.0(9) . . ?
C29 N5 C27 109.1(8) . . ?
C28 N5 C27 109.6(8) . . ?
C35 N6 C39 118.4(10) . . ?
C35 N6 C38 120.9(9) . . ?
C39 N6 C38 120.7(9) . . ?
C40 N7 C41 112.1(8) . . ?
C40 N7 C42 111.7(9) . . ?
C41 N7 C42 110.8(9) . . ?
C48 N8 C52 123.4(9) . . ?
C48 N8 C51 119.1(10) . . ?
C52 N8 C51 117.3(9) . . ?
N1 C1 C4 114.5(9) . 3_655 ?
N1 C2 C3 113.7(9) . . ?
N2 C3 C2 112.6(9) . . ?
N2 C4 C1 114.1(9) . 3_655 ?
N1 C5 C6 111.7(9) . . ?
C7 C6 C5 125.6(10) . . ?
C6 C7 C8 127.9(10) . . ?
C13 C8 C9 116.9(10) . . ?
C13 C8 C7 120.4(10) . . ?
C9 C8 C7 122.7(10) . . ?
C10 C9 C8 121.8(11) . . ?
C9 C10 C11 121.1(11) . . ?
C12 C11 N3 122.2(10) . . ?
C12 C11 C10 117.2(10) . . ?
N3 C11 C10 120.5(10) . . ?
C11 C12 C13 121.7(10) . . ?
C8 C13 C12 121.2(10) . . ?
C17 C16 N2 112.6(9) . . ?
C18 C17 C16 125.6(11) . . ?
C17 C18 C19 128.9(11) . . ?
C20 C19 C24 116.6(10) . . ?
C20 C19 C18 123.3(10) . . ?
C24 C19 C18 120.1(11) . . ?
C19 C20 C21 121.6(10) . . ?
C22 C21 C20 121.9(11) . . ?
N4 C22 C21 121.7(10) . . ?
N4 C22 C23 121.2(10) . . ?
C21 C22 C23 117.2(10) . . ?
C24 C23 C22 120.4(11) . . ?
C23 C24 C19 122.3(11) . . ?
N5 C27 C28 110.9(9) . 4 ?
N5 C28 C27 113.9(9) . 2 ?
N5 C29 C30 111.0(10) . . ?
C31 C30 C29 124.0(12) . . ?
C30 C31 C32 127.9(11) . . ?
C33 C32 C37 116.6(10) . . ?
C33 C32 C31 121.5(11) . . ?
C37 C32 C31 121.8(11) . . ?
C32 C33 C34 122.3(11) . . ?
C35 C34 C33 120.0(11) . . ?
C36 C35 C34 119.1(12) . . ?
C36 C35 N6 119.5(11) . . ?
C34 C35 N6 121.5(11) . . ?
C35 C36 C37 121.6(12) . . ?
C36 C37 C32 120.3(11) . . ?
N7 C40 C41 114.7(8) . 4_655 ?
N7 C41 C40 113.8(9) . 2_565 ?
C43 C42 N7 115.3(9) . . ?
C44 C43 C42 126.5(11) . . ?
C43 C44 C45 126.8(11) . . ?
C46 C45 C50 114.9(11) . . ?
C46 C45 C44 125.3(11) . . ?
C50 C45 C44 119.7(11) . . ?
C45 C46 C47 123.6(11) . . ?
C46 C47 C48 120.5(10) . . ?
N8 C48 C49 124.9(10) . . ?
N8 C48 C47 119.4(10) . . ?
C49 C48 C47 115.7(10) . . ?
C50 C49 C48 122.0(11) . . ?
C49 C50 C45 123.1(11) . . ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_1_Cd
_database_code_depnum_ccdc_archive 'CCDC 1974352'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Toho University
Japan
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H52 Cd N6 O6, C2 H4 Cl2'
_chemical_formula_sum            'C46 H56 Cd Cl2 N6 O6'
_chemical_formula_weight         972.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.948(3)
_cell_length_b                   26.442(4)
_cell_length_c                   9.0080(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.789(2)
_cell_angle_gamma                90
_cell_volume                     4511.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3151
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      18.55

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   0.5309
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.657
_shelx_estimated_absorpt_T_min   0.735
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38044
_diffrn_reflns_av_unetI/netI     0.1115
_diffrn_reflns_av_R_equivalents  0.1233
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.075
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8874
_reflns_number_gt                5549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1050P)²+1.2396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8874
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.2008
_refine_ls_wR_factor_gt          0.1608
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.19261(2) 0.46551(2) 0.67608(5) 0.02588(16) Uani 1 1 d . . . . .
O1 O 0.2642(2) 0.53672(17) 0.5479(5) 0.0409(11) Uani 1 1 d . . . . .
O2 O 0.2918(2) 0.45722(16) 0.5254(5) 0.0380(11) Uani 1 1 d . . . . .
O3 O 0.3450(3) 0.5143(2) 0.3963(7) 0.0685(18) Uani 1 1 d . . . . .
O4 O 0.1358(3) 0.48639(18) 0.4416(5) 0.0436(12) Uani 1 1 d . . . . .
O5 O 0.1549(2) 0.40597(18) 0.4255(5) 0.0420(12) Uani 1 1 d . . . . .
O6 O 0.1193(3) 0.44834(19) 0.2297(5) 0.0418(12) Uani 1 1 d . . . . .
N1 N 0.1469(3) 0.5345(2) 0.8116(6) 0.0366(13) Uani 1 1 d . . . . .
N2 N 0.2829(3) 0.48157(19) 0.8805(6) 0.0322(12) Uani 1 1 d . . . . .
N3 N 0.2113(3) 0.38525(19) 0.7890(6) 0.0345(13) Uani 1 1 d . . . . .
N4 N 0.0705(3) 0.4389(2) 0.7370(6) 0.0428(15) Uani 1 1 d . . . . .
N5 N 0.3013(3) 0.5036(2) 0.4877(6) 0.0375(13) Uani 1 1 d . . . . .
N6 N 0.1370(3) 0.4465(2) 0.3639(6) 0.0310(12) Uani 1 1 d . . . . .
C1 C 0.2055(4) 0.5525(3) 0.9224(8) 0.0483(19) Uani 1 1 d . . . . .
H1A H 0.2387 0.5747 0.8698 0.058 Uiso 1 1 calc R U . . .
H1B H 0.1840 0.5728 1.0016 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2440(4) 0.5112(3) 0.9885(8) 0.0458(18) Uani 1 1 d . . . . .
H2A H 0.2105 0.4887 1.0389 0.055 Uiso 1 1 calc R U . . .
H2B H 0.2777 0.5246 1.0648 0.055 Uiso 1 1 calc R U . . .
C3 C 0.3033(4) 0.4298(3) 0.9355(9) 0.051(2) Uani 1 1 d . . . . .
H3A H 0.3418 0.4170 0.8740 0.061 Uiso 1 1 calc R U . . .
H3B H 0.3225 0.4330 1.0386 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2457(5) 0.3918(3) 0.9337(8) 0.057(2) Uani 1 1 d . . . . .
H4A H 0.2653 0.3589 0.9672 0.068 Uiso 1 1 calc R U . . .
H4B H 0.2099 0.4022 1.0055 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1341(4) 0.3631(2) 0.8070(8) 0.049(2) Uani 1 1 d . . . . .
H5A H 0.1180 0.3477 0.7117 0.059 Uiso 1 1 calc R U . . .
H5B H 0.1361 0.3359 0.8827 0.059 Uiso 1 1 calc R U . . .
C6 C 0.0813(4) 0.4016(3) 0.8515(9) 0.0494(19) Uani 1 1 d . . . . .
H6A H 0.0359 0.3847 0.8711 0.059 Uiso 1 1 calc R U . . .
H6B H 0.0980 0.4184 0.9443 0.059 Uiso 1 1 calc R U . . .
C7 C 0.0380(4) 0.4878(3) 0.7980(8) 0.0432(18) Uani 1 1 d . . . . .
H7A H 0.0207 0.5087 0.7132 0.052 Uiso 1 1 calc R U . . .
H7B H -0.0033 0.4787 0.8572 0.052 Uiso 1 1 calc R U . . .
C8 C 0.0863(4) 0.5183(3) 0.8904(9) 0.0472(19) Uani 1 1 d . . . . .
H8A H 0.0609 0.5484 0.9264 0.057 Uiso 1 1 calc R U . . .
H8B H 0.1021 0.4983 0.9781 0.057 Uiso 1 1 calc R U . . .
C9 C 0.1289(3) 0.5776(2) 0.7107(7) 0.0351(15) Uani 1 1 d . . . . .
H9A H 0.0948 0.5657 0.6329 0.042 Uiso 1 1 calc R U . . .
H9B H 0.1722 0.5883 0.6607 0.042 Uiso 1 1 calc R U . . .
C10 C 0.0980(4) 0.6228(3) 0.7866(8) 0.0420(17) Uani 1 1 d . . . . .
H10A H 0.1290 0.6441 0.8434 0.050 Uiso 1 1 calc R U . . .
C11 C 0.0304(3) 0.6346(2) 0.7789(7) 0.0323(15) Uani 1 1 d . . . . .
H11A H 0.0010 0.6131 0.7196 0.039 Uiso 1 1 calc R U . . .
C12 C -0.0052(4) 0.6774(2) 0.8517(7) 0.0344(15) Uani 1 1 d . . . . .
C13 C -0.0773(4) 0.6836(3) 0.8294(7) 0.0365(16) Uani 1 1 d . . . . .
H13A H -0.1035 0.6600 0.7706 0.044 Uiso 1 1 calc R U . . .
C14 C -0.1114(4) 0.7247(3) 0.8935(8) 0.0450(18) Uani 1 1 d . . . . .
H14A H -0.1607 0.7292 0.8759 0.054 Uiso 1 1 calc R U . . .
C15 C -0.0749(4) 0.7583(3) 0.9808(8) 0.0459(19) Uani 1 1 d . . . . .
H15A H -0.0991 0.7856 1.0254 0.055 Uiso 1 1 calc R U . . .
C16 C -0.0022(4) 0.7529(3) 1.0051(8) 0.0484(19) Uani 1 1 d . . . . .
H16A H 0.0234 0.7764 1.0655 0.058 Uiso 1 1 calc R U . . .
C17 C 0.0322(4) 0.7126(3) 0.9400(8) 0.0407(17) Uani 1 1 d . . . . .
H17A H 0.0818 0.7088 0.9556 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3476(3) 0.5087(2) 0.8389(8) 0.0336(15) Uani 1 1 d . . . . .
H18A H 0.3337 0.5407 0.7891 0.040 Uiso 1 1 calc R U . . .
H18B H 0.3727 0.4879 0.7658 0.040 Uiso 1 1 calc R U . . .
C19 C 0.3978(3) 0.5208(2) 0.9649(8) 0.0357(16) Uani 1 1 d . . . . .
H19A H 0.4191 0.4938 1.0195 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4135(3) 0.5681(2) 1.0033(7) 0.0327(15) Uani 1 1 d . . . . .
H20A H 0.3925 0.5936 0.9420 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4588(3) 0.5867(3) 1.1273(7) 0.0333(15) Uani 1 1 d . . . . .
C22 C 0.4784(3) 0.6368(2) 1.1324(8) 0.0346(15) Uani 1 1 d . . . . .
H22A H 0.4622 0.6589 1.0554 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5211(3) 0.6559(3) 1.2466(8) 0.0408(17) Uani 1 1 d . . . . .
H23A H 0.5342 0.6906 1.2467 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5449(3) 0.6245(3) 1.3609(8) 0.0410(17) Uani 1 1 d . . . . .
H24A H 0.5745 0.6374 1.4392 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5249(4) 0.5736(3) 1.3596(7) 0.0406(17) Uani 1 1 d . . . . .
H25A H 0.5406 0.5518 1.4377 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4822(3) 0.5550(3) 1.2446(8) 0.0381(16) Uani 1 1 d . . . . .
H26A H 0.4686 0.5204 1.2447 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2502(3) 0.3531(2) 0.6849(7) 0.0336(15) Uani 1 1 d . . . . .
H27A H 0.2952 0.3703 0.6634 0.040 Uiso 1 1 calc R U . . .
H27B H 0.2222 0.3512 0.5905 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2673(3) 0.2998(2) 0.7339(7) 0.0314(14) Uani 1 1 d . . . . .
H28A H 0.2404 0.2850 0.8098 0.038 Uiso 1 1 calc R U . . .
C29 C 0.3187(3) 0.2727(2) 0.6751(8) 0.0344(15) Uani 1 1 d . . . . .
H29A H 0.3469 0.2894 0.6049 0.041 Uiso 1 1 calc R U . . .
C30 C 0.3362(3) 0.2198(2) 0.7072(7) 0.0303(14) Uani 1 1 d . . . . .
C31 C 0.4015(3) 0.2008(3) 0.6632(8) 0.0387(16) Uani 1 1 d . . . . .
H31A H 0.4327 0.2220 0.6110 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4211(4) 0.1513(2) 0.6950(8) 0.0394(16) Uani 1 1 d . . . . .
H32A H 0.4658 0.1393 0.6655 0.047 Uiso 1 1 calc R U . . .
C33 C 0.3766(4) 0.1189(2) 0.7693(7) 0.0343(15) Uani 1 1 d . . . . .
H33A H 0.3902 0.0851 0.7911 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3113(4) 0.1376(2) 0.8110(7) 0.0355(15) Uani 1 1 d . . . . .
H34A H 0.2797 0.1158 0.8602 0.043 Uiso 1 1 calc R U . . .
C35 C 0.2915(4) 0.1867(2) 0.7824(7) 0.0339(15) Uani 1 1 d . . . . .
H35A H 0.2470 0.1985 0.8139 0.041 Uiso 1 1 calc R U . . .
C36 C 0.0226(3) 0.4178(3) 0.6151(7) 0.0400(17) Uani 1 1 d . . . . .
H36A H 0.0429 0.3856 0.5802 0.048 Uiso 1 1 calc R U . . .
H36B H 0.0219 0.4417 0.5305 0.048 Uiso 1 1 calc R U . . .
C37 C -0.0535(4) 0.4081(3) 0.6596(8) 0.0477(18) Uani 1 1 d . . . . .
H37A H -0.0841 0.4361 0.6734 0.057 Uiso 1 1 calc R U . . .
C38 C -0.0764(5) 0.3639(3) 0.6785(8) 0.054(2) Uani 1 1 d . . . . .
H38A H -0.0448 0.3365 0.6645 0.065 Uiso 1 1 calc R U . . .
C39 C -0.1519(3) 0.3516(3) 0.7225(7) 0.0357(16) Uani 1 1 d . . . . .
C40 C -0.1625(4) 0.3021(3) 0.7706(10) 0.056(2) Uani 1 1 d . . . . .
H40A H -0.1252 0.2781 0.7679 0.067 Uiso 1 1 calc R U . . .
C41 C -0.2272(5) 0.2882(3) 0.8218(11) 0.072(3) Uani 1 1 d . . . . .
H41A H -0.2339 0.2547 0.8569 0.086 Uiso 1 1 calc R U . . .
C42 C -0.2825(5) 0.3220(4) 0.8233(11) 0.074(3) Uani 1 1 d . . . . .
H42A H -0.3271 0.3122 0.8588 0.089 Uiso 1 1 calc R U . . .
C43 C -0.2717(4) 0.3700(3) 0.7723(9) 0.055(2) Uani 1 1 d . . . . .
H43A H -0.3095 0.3936 0.7716 0.066 Uiso 1 1 calc R U . . .
C44 C -0.2073(4) 0.3846(3) 0.7223(8) 0.0462(19) Uani 1 1 d . . . . .
H44A H -0.2011 0.4182 0.6872 0.055 Uiso 1 1 calc R U . . .
C45 C 0.3511(10) 0.6476(5) 0.5851(12) 0.142(7) Uani 1 1 d . . . . .
H45A H 0.3836 0.6189 0.6056 0.171 Uiso 1 1 calc R U . . .
H45B H 0.3126 0.6345 0.5188 0.171 Uiso 1 1 calc R U . . .
C46 C 0.3854(6) 0.6803(7) 0.5097(18) 0.163(9) Uani 1 1 d . . . . .
H46A H 0.3497 0.6973 0.4447 0.195 Uiso 1 1 calc R U . . .
H46B H 0.4154 0.6604 0.4432 0.195 Uiso 1 1 calc R U . . .
Cl1 Cl 0.31212(14) 0.66363(9) 0.7577(3) 0.0833(8) Uani 1 1 d . . . . .
Cl2 Cl 0.43836(13) 0.72741(9) 0.5806(3) 0.0753(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.363(4) . ?
Cd1 N1 2.374(5) . ?
Cd1 N3 2.375(5) . ?
Cd1 O4 2.405(5) . ?
Cd1 N4 2.497(6) . ?
Cd1 N2 2.510(5) . ?
Cd1 O1 2.611(5) . ?
O1 N5 1.257(7) . ?
O2 N5 1.287(7) . ?
O3 N5 1.218(7) . ?
O4 N6 1.266(7) . ?
O5 N6 1.250(7) . ?
O6 N6 1.245(6) . ?
N1 C8 1.434(9) . ?
N1 C9 1.490(8) . ?
N1 C1 1.546(9) . ?
N2 C2 1.466(9) . ?
N2 C18 1.480(8) . ?
N2 C3 1.502(8) . ?
N3 C4 1.449(9) . ?
N3 C27 1.479(8) . ?
N3 C5 1.589(9) . ?
N4 C6 1.437(9) . ?
N4 C36 1.509(8) . ?
N4 C7 1.541(9) . ?
C1 C2 1.432(11) . ?
C3 C4 1.485(10) . ?
C5 C6 1.492(10) . ?
C7 C8 1.460(10) . ?
C9 C10 1.506(9) . ?
C10 C11 1.317(9) . ?
C11 C12 1.482(9) . ?
C12 C13 1.384(9) . ?
C12 C17 1.401(9) . ?
C13 C14 1.398(9) . ?
C14 C15 1.361(10) . ?
C15 C16 1.396(11) . ?
C16 C17 1.388(10) . ?
C18 C19 1.492(9) . ?
C19 C20 1.330(9) . ?
C20 C21 1.472(9) . ?
C21 C22 1.375(9) . ?
C21 C26 1.410(9) . ?
C22 C23 1.385(9) . ?
C23 C24 1.387(10) . ?
C24 C25 1.398(10) . ?
C25 C26 1.386(9) . ?
C27 C28 1.510(8) . ?
C28 C29 1.332(9) . ?
C29 C30 1.462(9) . ?
C30 C31 1.405(9) . ?
C30 C35 1.407(9) . ?
C31 C32 1.388(9) . ?
C32 C33 1.388(9) . ?
C33 C34 1.394(9) . ?
C34 C35 1.374(9) . ?
C36 C37 1.530(10) . ?
C37 C38 1.260(10) . ?
C38 C39 1.532(10) . ?
C39 C44 1.367(10) . ?
C39 C40 1.395(10) . ?
C40 C41 1.373(12) . ?
C41 C42 1.378(13) . ?
C42 C43 1.368(13) . ?
C43 C44 1.369(11) . ?
C45 C46 1.288(18) . ?
C45 Cl1 1.793(14) . ?
C46 Cl2 1.711(12) . ?

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
O2 Cd1 N1 132.56(18) . . ?
O2 Cd1 N3 93.01(17) . . ?
N1 Cd1 N3 121.23(18) . . ?
O2 Cd1 O4 81.92(17) . . ?
N1 Cd1 O4 96.56(17) . . ?
N3 Cd1 O4 129.64(17) . . ?
O2 Cd1 N4 149.29(18) . . ?
N1 Cd1 N4 75.4(2) . . ?
N3 Cd1 N4 77.3(2) . . ?
O4 Cd1 N4 82.22(18) . . ?
O2 Cd1 N2 84.32(18) . . ?
N1 Cd1 N2 75.17(18) . . ?
N3 Cd1 N2 75.40(17) . . ?
O4 Cd1 N2 151.85(17) . . ?
N4 Cd1 N2 120.11(18) . . ?
O2 Cd1 O1 51.64(14) . . ?
N1 Cd1 O1 82.88(18) . . ?
N3 Cd1 O1 139.59(17) . . ?
O4 Cd1 O1 70.76(16) . . ?
N4 Cd1 O1 142.97(18) . . ?
N2 Cd1 O1 81.44(16) . . ?
N5 O1 Cd1 89.7(3) . . ?
N5 O2 Cd1 100.6(3) . . ?
N6 O4 Cd1 106.2(4) . . ?
C8 N1 C9 111.1(5) . . ?
C8 N1 C1 110.1(5) . . ?
C9 N1 C1 107.7(5) . . ?
C8 N1 Cd1 109.6(4) . . ?
C9 N1 Cd1 110.7(4) . . ?
C1 N1 Cd1 107.6(4) . . ?
C2 N2 C18 110.3(5) . . ?
C2 N2 C3 113.5(6) . . ?
C18 N2 C3 108.5(5) . . ?
C2 N2 Cd1 103.4(4) . . ?
C18 N2 Cd1 116.6(4) . . ?
C3 N2 Cd1 104.5(4) . . ?
C4 N3 C27 114.8(6) . . ?
C4 N3 C5 109.9(6) . . ?
C27 N3 C5 109.4(5) . . ?
C4 N3 Cd1 109.6(4) . . ?
C27 N3 Cd1 108.2(4) . . ?
C5 N3 Cd1 104.4(4) . . ?
C6 N4 C36 109.8(6) . . ?
C6 N4 C7 111.7(5) . . ?
C36 N4 C7 109.4(5) . . ?
C6 N4 Cd1 103.8(4) . . ?
C36 N4 Cd1 119.0(4) . . ?
C7 N4 Cd1 103.0(4) . . ?
O3 N5 O1 122.2(6) . . ?
O3 N5 O2 120.1(6) . . ?
O1 N5 O2 117.7(5) . . ?
O6 N6 O5 121.7(5) . . ?
O6 N6 O4 119.8(5) . . ?
O5 N6 O4 118.6(5) . . ?
C2 C1 N1 112.3(6) . . ?
C1 C2 N2 113.1(6) . . ?
C4 C3 N2 115.5(6) . . ?
N3 C4 C3 113.6(6) . . ?
C6 C5 N3 113.8(5) . . ?
N4 C6 C5 111.0(6) . . ?
C8 C7 N4 114.7(6) . . ?
N1 C8 C7 112.3(6) . . ?
N1 C9 C10 114.5(6) . . ?
C11 C10 C9 123.8(6) . . ?
C10 C11 C12 127.8(6) . . ?
C13 C12 C17 118.9(6) . . ?
C13 C12 C11 119.1(6) . . ?
C17 C12 C11 121.9(6) . . ?
C12 C13 C14 119.9(7) . . ?
C15 C14 C13 120.8(7) . . ?
C14 C15 C16 120.3(7) . . ?
C17 C16 C15 119.1(7) . . ?
C16 C17 C12 120.8(7) . . ?
N2 C18 C19 115.1(6) . . ?
C20 C19 C18 122.1(6) . . ?
C19 C20 C21 129.2(6) . . ?
C22 C21 C26 118.1(6) . . ?
C22 C21 C20 119.8(6) . . ?
C26 C21 C20 122.1(6) . . ?
C21 C22 C23 121.8(7) . . ?
C22 C23 C24 120.1(7) . . ?
C23 C24 C25 119.2(6) . . ?
C26 C25 C24 120.1(7) . . ?
C25 C26 C21 120.7(7) . . ?
N3 C27 C28 117.3(5) . . ?
C29 C28 C27 122.6(6) . . ?
C28 C29 C30 126.9(6) . . ?
C31 C30 C35 117.5(6) . . ?
C31 C30 C29 118.9(6) . . ?
C35 C30 C29 123.6(6) . . ?
C32 C31 C30 120.8(6) . . ?
C31 C32 C33 121.2(6) . . ?
C32 C33 C34 118.0(6) . . ?
C35 C34 C33 121.6(6) . . ?
C34 C35 C30 120.9(6) . . ?
N4 C36 C37 114.9(6) . . ?
C38 C37 C36 121.5(8) . . ?
C37 C38 C39 124.1(8) . . ?
C44 C39 C40 118.8(6) . . ?
C44 C39 C38 126.0(6) . . ?
C40 C39 C38 115.2(7) . . ?
C41 C40 C39 119.6(8) . . ?
C40 C41 C42 121.2(8) . . ?
C43 C42 C41 118.5(8) . . ?
C42 C43 C44 121.1(8) . . ?
C39 C44 C43 120.8(7) . . ?
C46 C45 Cl1 121.8(10) . . ?
C45 C46 Cl2 126.3(13) . . ?

_refine_diff_density_max         1.039
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_1_Ag
_database_code_depnum_ccdc_archive 'CCDC 1974351'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Toho University
Japan
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H55 Ag F6 N5 P'
_chemical_formula_sum            'C46 H55 Ag F6 N5 P'
_chemical_formula_weight         930.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.8867(6)
_cell_length_b                   43.590(2)
_cell_length_c                   10.0840(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.9702(12)
_cell_angle_gamma                90
_cell_volume                     4343.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2813
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.81

_exptl_crystal_description       Plate190209th_styl
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   0.6560
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.566
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25251
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         0.934
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8539
_reflns_number_gt                6390
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8539
_refine_ls_number_parameters     533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.85997(2) 0.66485(2) 0.87658(3) 0.01731(9) Uani 1 1 d . . . . .
N1 N 1.0524(3) 0.69932(6) 0.8281(3) 0.0191(7) Uani 1 1 d . . . . .
N2 N 0.7881(3) 0.69106(6) 0.6666(3) 0.0194(7) Uani 1 1 d . . . . .
N3 N 0.6377(3) 0.68834(6) 0.9214(3) 0.0202(7) Uani 1 1 d . . . . .
N4 N 0.8999(3) 0.69607(6) 1.0810(3) 0.0203(7) Uani 1 1 d . . . . .
N5 N 0.8858(3) 0.61414(7) 0.8828(3) 0.0228(7) Uani 1 1 d . . . . .
C1 C 1.0276(3) 0.70935(8) 0.6898(4) 0.0240(9) Uani 1 1 d . . . . .
H1A H 1.0562 0.6928 0.6297 0.029 Uiso 1 1 calc R U . . .
H1B H 1.0846 0.7275 0.6731 0.029 Uiso 1 1 calc R U . . .
C2 C 0.8804(3) 0.71745(8) 0.6556(4) 0.0223(8) Uani 1 1 d . . . . .
H2A H 0.8512 0.7339 0.7158 0.027 Uiso 1 1 calc R U . . .
H2B H 0.8737 0.7255 0.5638 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6480(3) 0.70161(8) 0.6815(4) 0.0229(9) Uani 1 1 d . . . . .
H3A H 0.5855 0.6846 0.6577 0.027 Uiso 1 1 calc R U . . .
H3B H 0.6295 0.7186 0.6184 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6190(3) 0.71249(8) 0.8200(4) 0.0226(9) Uani 1 1 d . . . . .
H4A H 0.6795 0.7299 0.8431 0.027 Uiso 1 1 calc R U . . .
H4B H 0.5246 0.7200 0.8213 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6493(3) 0.70127(8) 1.0561(4) 0.0239(9) Uani 1 1 d . . . . .
H5A H 0.6371 0.6845 1.1210 0.029 Uiso 1 1 calc R U . . .
H5B H 0.5751 0.7162 1.0671 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7834(3) 0.71713(8) 1.0876(4) 0.0238(9) Uani 1 1 d . . . . .
H6A H 0.7952 0.7341 1.0240 0.029 Uiso 1 1 calc R U . . .
H6B H 0.7814 0.7261 1.1778 0.029 Uiso 1 1 calc R U . . .
C7 C 1.0267(4) 0.71324(8) 1.0642(4) 0.0242(9) Uani 1 1 d . . . . .
H7A H 1.1041 0.6998 1.0893 0.029 Uiso 1 1 calc R U . . .
H7B H 1.0287 0.7310 1.1255 0.029 Uiso 1 1 calc R U . . .
C8 C 1.0441(4) 0.72474(8) 0.9245(4) 0.0235(9) Uani 1 1 d . . . . .
H8A H 0.9666 0.7381 0.8987 0.028 Uiso 1 1 calc R U . . .
H8B H 1.1276 0.7372 0.9219 0.028 Uiso 1 1 calc R U . . .
C9 C 1.1886(3) 0.68478(8) 0.8394(4) 0.0245(9) Uani 1 1 d . . . . .
H9A H 1.2272 0.6882 0.9302 0.029 Uiso 1 1 calc R U . . .
H9B H 1.2490 0.6948 0.7763 0.029 Uiso 1 1 calc R U . . .
C10 C 1.1847(3) 0.65108(8) 0.8116(4) 0.0235(9) Uani 1 1 d . . . . .
H10A H 1.1415 0.6384 0.8739 0.028 Uiso 1 1 calc R U . . .
C11 C 1.2360(4) 0.63757(8) 0.7080(4) 0.0259(9) Uani 1 1 d . . . . .
H11A H 1.2763 0.6503 0.6440 0.031 Uiso 1 1 calc R U . . .
C12 C 1.2360(3) 0.60424(8) 0.6829(4) 0.0235(9) Uani 1 1 d . . . . .
C13 C 1.2355(4) 0.59276(9) 0.5533(4) 0.0300(10) Uani 1 1 d . . . . .
H13A H 1.2371 0.6066 0.4808 0.036 Uiso 1 1 calc R U . . .
C14 C 1.2325(4) 0.56165(9) 0.5291(5) 0.0317(10) Uani 1 1 d . . . . .
H14A H 1.2309 0.5543 0.4404 0.038 Uiso 1 1 calc R U . . .
C15 C 1.2320(4) 0.54110(9) 0.6336(4) 0.0296(10) Uani 1 1 d . . . . .
H15A H 1.2290 0.5197 0.6166 0.035 Uiso 1 1 calc R U . . .
C16 C 1.2356(4) 0.55177(9) 0.7628(4) 0.0298(10) Uani 1 1 d . . . . .
H16A H 1.2367 0.5377 0.8347 0.036 Uiso 1 1 calc R U . . .
C17 C 1.2378(4) 0.58303(8) 0.7874(4) 0.0270(9) Uani 1 1 d . . . . .
H17A H 1.2405 0.5902 0.8764 0.032 Uiso 1 1 calc R U . . .
C18 C 0.7957(4) 0.67172(8) 0.5456(4) 0.0254(9) Uani 1 1 d . . . . .
H18A H 0.8916 0.6698 0.5214 0.030 Uiso 1 1 calc R U . . .
H18B H 0.7461 0.6820 0.4712 0.030 Uiso 1 1 calc R U . . .
C19 C 0.7377(4) 0.64027(8) 0.5639(4) 0.0270(9) Uani 1 1 d . . . . .
H19A H 0.6437 0.6385 0.5787 0.032 Uiso 1 1 calc R U . . .
C20 C 0.8100(4) 0.61504(8) 0.5605(4) 0.0251(9) Uani 1 1 d . . . . .
H20A H 0.9030 0.6175 0.5425 0.030 Uiso 1 1 calc R U . . .
C21 C 0.7637(4) 0.58351(8) 0.5812(4) 0.0224(8) Uani 1 1 d . . . . .
C22 C 0.8500(4) 0.55926(8) 0.5533(4) 0.0250(9) Uani 1 1 d . . . . .
H22A H 0.9372 0.5636 0.5213 0.030 Uiso 1 1 calc R U . . .
C23 C 0.8119(4) 0.52905(9) 0.5712(4) 0.0270(9) Uani 1 1 d . . . . .
H23A H 0.8723 0.5129 0.5505 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6859(4) 0.52231(9) 0.6192(4) 0.0282(9) Uani 1 1 d . . . . .
H24A H 0.6596 0.5016 0.6317 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5982(4) 0.54597(9) 0.6490(4) 0.0286(9) Uani 1 1 d . . . . .
H25A H 0.5119 0.5415 0.6828 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6366(4) 0.57597(9) 0.6296(4) 0.0272(9) Uani 1 1 d . . . . .
H26A H 0.5754 0.5920 0.6496 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5209(3) 0.66679(8) 0.9150(4) 0.0262(9) Uani 1 1 d . . . . .
H27A H 0.4847 0.6657 0.8224 0.031 Uiso 1 1 calc R U . . .
H27B H 0.4485 0.6749 0.9706 0.031 Uiso 1 1 calc R U . . .
C28 C 0.5580(3) 0.63508(8) 0.9612(4) 0.0241(9) Uani 1 1 d . . . . .
H28A H 0.6171 0.6235 0.9084 0.029 Uiso 1 1 calc R U . . .
C29 C 0.5140(3) 0.62215(8) 1.0701(4) 0.0251(9) Uani 1 1 d . . . . .
H29A H 0.4621 0.6346 1.1266 0.030 Uiso 1 1 calc R U . . .
C30 C 0.5383(3) 0.59013(8) 1.1122(4) 0.0217(9) Uani 1 1 d . . . . .
C31 C 0.5639(4) 0.56714(8) 1.0196(4) 0.0260(9) Uani 1 1 d . . . . .
H31A H 0.5679 0.5721 0.9281 0.031 Uiso 1 1 calc R U . . .
C32 C 0.5835(4) 0.53710(9) 1.0614(5) 0.0321(10) Uani 1 1 d . . . . .
H32A H 0.6015 0.5216 0.9980 0.039 Uiso 1 1 calc R U . . .
C33 C 0.5772(4) 0.52942(9) 1.1928(5) 0.0329(10) Uani 1 1 d . . . . .
H33A H 0.5899 0.5087 1.2199 0.039 Uiso 1 1 calc R U . . .
C34 C 0.5523(4) 0.55179(9) 1.2859(5) 0.0337(10) Uani 1 1 d . . . . .
H34A H 0.5489 0.5466 1.3773 0.040 Uiso 1 1 calc R U . . .
C35 C 0.5321(4) 0.58204(9) 1.2445(4) 0.0274(9) Uani 1 1 d . . . . .
H35A H 0.5138 0.5974 1.3084 0.033 Uiso 1 1 calc R U . . .
C36 C 0.9104(4) 0.67723(8) 1.2047(4) 0.0239(8) Uani 1 1 d . . . . .
H36A H 0.8181 0.6722 1.2331 0.029 Uiso 1 1 calc R U . . .
H36B H 0.9555 0.6895 1.2759 0.029 Uiso 1 1 calc R U . . .
C37 C 0.9876(4) 0.64796(8) 1.1879(4) 0.0221(8) Uani 1 1 d . . . . .
H37A H 1.0771 0.6491 1.1569 0.026 Uiso 1 1 calc R U . . .
C38 C 0.9375(4) 0.62075(8) 1.2142(4) 0.0242(9) Uani 1 1 d . . . . .
H38A H 0.8470 0.6204 1.2430 0.029 Uiso 1 1 calc R U . . .
C39 C 1.0051(4) 0.59088(8) 1.2040(4) 0.0220(8) Uani 1 1 d . . . . .
C40 C 0.9324(4) 0.56416(8) 1.2317(4) 0.0259(9) Uani 1 1 d . . . . .
H40A H 0.8414 0.5658 1.2581 0.031 Uiso 1 1 calc R U . . .
C41 C 0.9912(4) 0.53541(8) 1.2212(4) 0.0285(9) Uani 1 1 d . . . . .
H41A H 0.9416 0.5176 1.2443 0.034 Uiso 1 1 calc R U . . .
C42 C 1.1208(4) 0.53243(9) 1.1774(4) 0.0276(9) Uani 1 1 d . . . . .
H42A H 1.1594 0.5127 1.1668 0.033 Uiso 1 1 calc R U . . .
C43 C 1.1952(4) 0.55861(8) 1.1485(4) 0.0255(9) Uani 1 1 d . . . . .
H43A H 1.2851 0.5568 1.1191 0.031 Uiso 1 1 calc R U . . .
C44 C 1.1377(4) 0.58732(8) 1.1628(4) 0.0239(9) Uani 1 1 d . . . . .
H44A H 1.1897 0.6050 1.1442 0.029 Uiso 1 1 calc R U . . .
C45 C 0.8951(3) 0.58815(8) 0.8869(4) 0.0208(8) Uani 1 1 d . . . . .
C46 C 0.9045(4) 0.55481(8) 0.8908(4) 0.0270(9) Uani 1 1 d . . . . .
H46A H 0.8139 0.5461 0.8986 0.040 Uiso 1 1 calc R U . . .
H46B H 0.9618 0.5486 0.9673 0.040 Uiso 1 1 calc R U . . .
H46C H 0.9442 0.5474 0.8090 0.040 Uiso 1 1 calc R U . . .
P1 P 0.84226(9) 0.81230(2) 0.86966(11) 0.0223(2) Uani 1 1 d . . . . .
F1 F 0.9840(2) 0.79775(6) 0.8330(3) 0.0482(7) Uani 1 1 d . . . . .
F2 F 0.7003(2) 0.82664(5) 0.9072(2) 0.0382(6) Uani 1 1 d . . . . .
F3 F 0.8617(2) 0.79949(6) 1.0180(3) 0.0420(6) Uani 1 1 d . . . . .
F4 F 0.7676(3) 0.78131(5) 0.8272(3) 0.0460(7) Uani 1 1 d . . . . .
F5 F 0.8208(2) 0.82477(5) 0.7211(2) 0.0396(6) Uani 1 1 d . . . . .
F6 F 0.9168(3) 0.84333(5) 0.9141(3) 0.0516(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N5 2.226(3) . ?
Ag1 N3 2.480(3) . ?
Ag1 N1 2.486(3) . ?
Ag1 N2 2.488(3) . ?
Ag1 N4 2.491(3) . ?
N1 C1 1.474(5) . ?
N1 C8 1.478(5) . ?
N1 C9 1.489(4) . ?
N2 C3 1.471(4) . ?
N2 C2 1.475(4) . ?
N2 C18 1.487(5) . ?
N3 C5 1.471(5) . ?
N3 C4 1.474(5) . ?
N3 C27 1.488(4) . ?
N4 C7 1.475(4) . ?
N4 C6 1.476(4) . ?
N4 C36 1.494(5) . ?
N5 C45 1.137(4) . ?
C1 C2 1.526(5) . ?
C3 C4 1.512(5) . ?
C5 C6 1.519(5) . ?
C7 C8 1.510(6) . ?
C9 C10 1.496(5) . ?
C10 C11 1.316(5) . ?
C11 C12 1.474(5) . ?
C12 C13 1.399(6) . ?
C12 C17 1.401(5) . ?
C13 C14 1.378(5) . ?
C14 C15 1.383(6) . ?
C15 C16 1.383(6) . ?
C16 C17 1.385(5) . ?
C18 C19 1.500(5) . ?
C19 C20 1.312(5) . ?
C20 C21 1.466(5) . ?
C21 C22 1.394(5) . ?
C21 C26 1.402(5) . ?
C22 C23 1.383(5) . ?
C23 C24 1.383(5) . ?
C24 C25 1.387(5) . ?
C25 C26 1.378(5) . ?
C27 C28 1.500(5) . ?
C28 C29 1.322(5) . ?
C29 C30 1.476(5) . ?
C30 C35 1.383(6) . ?
C30 C31 1.398(5) . ?
C31 C32 1.387(5) . ?
C32 C33 1.370(6) . ?
C33 C34 1.382(6) . ?
C34 C35 1.395(5) . ?
C36 C37 1.499(5) . ?
C37 C38 1.316(5) . ?
C38 C39 1.469(5) . ?
C39 C44 1.398(5) . ?
C39 C40 1.401(5) . ?
C40 C41 1.387(5) . ?
C41 C42 1.376(5) . ?
C42 C43 1.393(5) . ?
C43 C44 1.384(5) . ?
C45 C46 1.457(5) . ?
P1 F4 1.591(2) . ?
P1 F1 1.593(2) . ?
P1 F2 1.594(2) . ?
P1 F6 1.597(2) . ?
P1 F5 1.601(3) . ?
P1 F3 1.602(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ag1 N3 120.42(10) . . ?
N5 Ag1 N1 121.21(10) . . ?
N3 Ag1 N1 118.36(9) . . ?
N5 Ag1 N2 120.61(11) . . ?
N3 Ag1 N2 74.71(10) . . ?
N1 Ag1 N2 75.72(10) . . ?
N5 Ag1 N4 120.31(11) . . ?
N3 Ag1 N4 74.90(10) . . ?
N1 Ag1 N4 74.45(10) . . ?
N2 Ag1 N4 119.08(10) . . ?
C1 N1 C8 112.9(3) . . ?
C1 N1 C9 108.6(3) . . ?
C8 N1 C9 109.8(3) . . ?
C1 N1 Ag1 105.2(2) . . ?
C8 N1 Ag1 105.3(2) . . ?
C9 N1 Ag1 115.1(2) . . ?
C3 N2 C2 110.5(3) . . ?
C3 N2 C18 109.6(3) . . ?
C2 N2 C18 109.3(3) . . ?
C3 N2 Ag1 107.4(2) . . ?
C2 N2 Ag1 105.2(2) . . ?
C18 N2 Ag1 114.6(2) . . ?
C5 N3 C4 111.7(3) . . ?
C5 N3 C27 108.5(3) . . ?
C4 N3 C27 110.0(3) . . ?
C5 N3 Ag1 106.6(2) . . ?
C4 N3 Ag1 105.0(2) . . ?
C27 N3 Ag1 115.0(2) . . ?
C7 N4 C6 110.9(3) . . ?
C7 N4 C36 109.9(3) . . ?
C6 N4 C36 109.7(3) . . ?
C7 N4 Ag1 107.0(2) . . ?
C6 N4 Ag1 106.0(2) . . ?
C36 N4 Ag1 113.3(2) . . ?
C45 N5 Ag1 178.0(3) . . ?
N1 C1 C2 114.1(3) . . ?
N2 C2 C1 113.0(3) . . ?
N2 C3 C4 113.7(3) . . ?
N3 C4 C3 113.2(3) . . ?
N3 C5 C6 114.0(3) . . ?
N4 C6 C5 112.6(3) . . ?
N4 C7 C8 113.6(3) . . ?
N1 C8 C7 112.0(3) . . ?
N1 C9 C10 112.7(3) . . ?
C11 C10 C9 125.5(4) . . ?
C10 C11 C12 125.4(4) . . ?
C13 C12 C17 117.8(4) . . ?
C13 C12 C11 120.8(4) . . ?
C17 C12 C11 121.4(4) . . ?
C14 C13 C12 121.1(4) . . ?
C13 C14 C15 120.2(4) . . ?
C16 C15 C14 119.9(4) . . ?
C15 C16 C17 120.0(4) . . ?
C16 C17 C12 121.0(4) . . ?
N2 C18 C19 112.7(3) . . ?
C20 C19 C18 123.5(4) . . ?
C19 C20 C21 127.5(4) . . ?
C22 C21 C26 117.0(3) . . ?
C22 C21 C20 119.1(3) . . ?
C26 C21 C20 123.9(3) . . ?
C23 C22 C21 121.7(3) . . ?
C22 C23 C24 120.0(4) . . ?
C23 C24 C25 119.7(4) . . ?
C26 C25 C24 119.8(4) . . ?
C25 C26 C21 121.8(4) . . ?
N3 C27 C28 112.8(3) . . ?
C29 C28 C27 124.6(4) . . ?
C28 C29 C30 126.0(4) . . ?
C35 C30 C31 118.4(3) . . ?
C35 C30 C29 120.4(4) . . ?
C31 C30 C29 121.2(4) . . ?
C32 C31 C30 120.0(4) . . ?
C33 C32 C31 120.9(4) . . ?
C32 C33 C34 120.0(4) . . ?
C33 C34 C35 119.4(4) . . ?
C30 C35 C34 121.3(4) . . ?
N4 C36 C37 113.3(3) . . ?
C38 C37 C36 123.2(3) . . ?
C37 C38 C39 127.5(3) . . ?
C44 C39 C40 117.3(3) . . ?
C44 C39 C38 123.6(3) . . ?
C40 C39 C38 119.0(3) . . ?
C41 C40 C39 121.1(4) . . ?
C42 C41 C40 120.4(4) . . ?
C41 C42 C43 119.6(4) . . ?
C44 C43 C42 119.8(4) . . ?
C43 C44 C39 121.6(3) . . ?
N5 C45 C46 178.8(4) . . ?
F4 P1 F1 90.17(14) . . ?
F4 P1 F2 89.59(14) . . ?
F1 P1 F2 179.53(16) . . ?
F4 P1 F6 179.34(17) . . ?
F1 P1 F6 90.06(15) . . ?
F2 P1 F6 90.17(14) . . ?
F4 P1 F5 89.49(14) . . ?
F1 P1 F5 90.42(14) . . ?
F2 P1 F5 89.99(13) . . ?
F6 P1 F5 91.13(15) . . ?
F4 P1 F3 89.72(14) . . ?
F1 P1 F3 89.97(14) . . ?
F2 P1 F3 89.62(13) . . ?
F6 P1 F3 89.66(16) . . ?
F5 P1 F3 179.12(15) . . ?

_refine_diff_density_max         0.483
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_2_Ag
_database_code_depnum_ccdc_archive 'CCDC 1974354'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Toho University
Japan
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H51 Ag N9 O8, C F3 O3 S'
_chemical_formula_sum            'C47 H51 Ag F3 N9 O11 S'
_chemical_formula_weight         1114.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.6723(5)
_cell_length_b                   13.6784(5)
_cell_length_c                   14.1978(5)
_cell_angle_alpha                71.0716(5)
_cell_angle_beta                 86.9270(6)
_cell_angle_gamma                89.7603(6)
_cell_volume                     2507.77(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6552
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.95

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1148
_exptl_transmission_factor_min   0.6941
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.523
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30173
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.492
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9840
_reflns_number_gt                8472
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+4.2092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9840
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1384
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.75856(2) 0.71103(2) 0.61627(2) 0.01907(10) Uani 1 1 d . . . . .
N1 N 0.9020(2) 0.7802(2) 0.5020(2) 0.0205(6) Uani 1 1 d . . . . .
N2 N 0.6913(2) 0.8006(2) 0.4522(2) 0.0219(6) Uani 1 1 d . . . . .
N3 N 0.6525(2) 0.5818(2) 0.5789(2) 0.0213(6) Uani 1 1 d . . . . .
N4 N 0.8652(2) 0.5553(2) 0.6302(2) 0.0213(6) Uani 1 1 d . . . . .
N5 N 0.8245(4) 1.1955(4) 0.8805(5) 0.0701(16) Uani 1 1 d . . . . .
N6 N 0.4066(4) 1.0244(4) 0.9258(3) 0.0602(13) Uani 1 1 d . . . . .
N7 N 0.5421(3) 0.6575(3) 1.1747(3) 0.0364(8) Uani 1 1 d . . . . .
N8 N 0.8854(3) 0.6634(3) 1.2182(3) 0.0357(8) Uani 1 1 d . . . . .
N9 N 0.7396(2) 0.7652(2) 0.7478(2) 0.0240(6) Uani 1 1 d . . . . .
O1 O 0.7609(3) 1.2558(3) 0.8457(4) 0.0769(14) Uani 1 1 d . . . . .
O2 O 0.8659(4) 1.1909(5) 0.9565(5) 0.109(2) Uani 1 1 d . . . . .
O3 O 0.4270(4) 1.1013(3) 0.9475(3) 0.0763(13) Uani 1 1 d . . . . .
O4 O 0.3461(4) 0.9600(4) 0.9724(3) 0.0866(15) Uani 1 1 d . . . . .
O5 O 0.4676(3) 0.6778(2) 1.2164(2) 0.0422(8) Uani 1 1 d . . . . .
O6 O 0.6215(3) 0.6444(3) 1.2112(2) 0.0551(9) Uani 1 1 d . . . . .
O7 O 0.9150(3) 0.7516(3) 1.2008(3) 0.0669(12) Uani 1 1 d . . . . .
O8 O 0.8582(2) 0.6074(3) 1.3020(2) 0.0435(8) Uani 1 1 d . . . . .
C1 C 0.8674(3) 0.8502(3) 0.4069(3) 0.0249(8) Uani 1 1 d . . . . .
H1A H 0.9189 0.8571 0.3534 0.030 Uiso 1 1 calc R U . . .
H1B H 0.8568 0.9196 0.4131 0.030 Uiso 1 1 calc R U . . .
C2 C 0.7733(3) 0.8124(3) 0.3778(3) 0.0255(8) Uani 1 1 d . . . . .
H2A H 0.7546 0.8617 0.3134 0.031 Uiso 1 1 calc R U . . .
H2B H 0.7852 0.7448 0.3678 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6128(3) 0.7359(3) 0.4351(3) 0.0246(8) Uani 1 1 d . . . . .
H3A H 0.6021 0.7577 0.3628 0.029 Uiso 1 1 calc R U . . .
H3B H 0.5513 0.7476 0.4697 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6348(3) 0.6211(3) 0.4712(3) 0.0258(8) Uani 1 1 d . . . . .
H4A H 0.5790 0.5824 0.4580 0.031 Uiso 1 1 calc R U . . .
H4B H 0.6934 0.6084 0.4329 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7062(3) 0.4837(3) 0.6030(3) 0.0259(8) Uani 1 1 d . . . . .
H5A H 0.6774 0.4397 0.5681 0.031 Uiso 1 1 calc R U . . .
H5B H 0.6974 0.4470 0.6756 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8146(3) 0.4977(3) 0.5743(3) 0.0248(8) Uani 1 1 d . . . . .
H6A H 0.8447 0.4289 0.5874 0.030 Uiso 1 1 calc R U . . .
H6B H 0.8239 0.5354 0.5020 0.030 Uiso 1 1 calc R U . . .
C7 C 0.9599(3) 0.5995(3) 0.5797(3) 0.0250(8) Uani 1 1 d . . . . .
H7A H 0.9974 0.5446 0.5632 0.030 Uiso 1 1 calc R U . . .
H7B H 0.9978 0.6220 0.6267 0.030 Uiso 1 1 calc R U . . .
C8 C 0.9512(3) 0.6900(3) 0.4854(3) 0.0239(8) Uani 1 1 d . . . . .
H8A H 1.0176 0.7116 0.4544 0.029 Uiso 1 1 calc R U . . .
H8B H 0.9140 0.6676 0.4379 0.029 Uiso 1 1 calc R U . . .
C9 C 0.9723(3) 0.8358(3) 0.5435(3) 0.0246(8) Uani 1 1 d . . . . .
H9A H 1.0190 0.8758 0.4891 0.030 Uiso 1 1 calc R U . . .
H9B H 1.0103 0.7843 0.5935 0.030 Uiso 1 1 calc R U . . .
C10 C 0.9246(3) 0.9077(3) 0.5915(3) 0.0249(8) Uani 1 1 d . . . . .
H10A H 0.8733 0.9504 0.5592 0.030 Uiso 1 1 calc R U . . .
C11 C 0.9519(3) 0.9136(3) 0.6777(3) 0.0277(8) Uani 1 1 d . . . . .
H11A H 1.0001 0.8661 0.7100 0.033 Uiso 1 1 calc R U . . .
C12 C 0.9156(3) 0.9855(3) 0.7288(3) 0.0290(8) Uani 1 1 d . . . . .
C13 C 0.8521(3) 1.0654(3) 0.6868(3) 0.0326(9) Uani 1 1 d . . . . .
H13A H 0.8285 1.0736 0.6230 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8227(3) 1.1334(3) 0.7366(4) 0.0412(11) Uani 1 1 d . . . . .
H14A H 0.7791 1.1878 0.7072 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8569(4) 1.1216(4) 0.8282(4) 0.0473(12) Uani 1 1 d . . . . .
C16 C 0.9186(4) 1.0440(5) 0.8720(4) 0.0606(15) Uani 1 1 d . . . . .
H16A H 0.9411 1.0365 0.9361 0.073 Uiso 1 1 calc R U . . .
C17 C 0.9486(4) 0.9756(4) 0.8226(4) 0.0497(12) Uani 1 1 d . . . . .
H17A H 0.9920 0.9216 0.8531 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6528(3) 0.9036(3) 0.4471(3) 0.0265(8) Uani 1 1 d . . . . .
H18A H 0.6084 0.9270 0.3916 0.032 Uiso 1 1 calc R U . . .
H18B H 0.7081 0.9537 0.4327 0.032 Uiso 1 1 calc R U . . .
C19 C 0.5987(3) 0.9025(3) 0.5416(3) 0.0278(8) Uani 1 1 d . . . . .
H19A H 0.5512 0.8494 0.5713 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6141(3) 0.9721(3) 0.5857(3) 0.0275(8) Uani 1 1 d . . . . .
H20A H 0.6646 1.0218 0.5563 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5609(3) 0.9807(3) 0.6758(3) 0.0288(8) Uani 1 1 d . . . . .
C22 C 0.4898(3) 0.9099(3) 0.7313(3) 0.0379(10) Uani 1 1 d . . . . .
H22A H 0.4758 0.8507 0.7130 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4394(4) 0.9242(3) 0.8121(4) 0.0479(12) Uani 1 1 d . . . . .
H23A H 0.3898 0.8762 0.8484 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4615(4) 1.0089(3) 0.8399(3) 0.0428(11) Uani 1 1 d . . . . .
C25 C 0.5320(3) 1.0811(3) 0.7882(3) 0.0396(10) Uani 1 1 d . . . . .
H25A H 0.5465 1.1391 0.8083 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5809(3) 1.0661(3) 0.7060(3) 0.0365(10) Uani 1 1 d . . . . .
H26A H 0.6293 1.1151 0.6691 0.044 Uiso 1 1 calc R U . . .
C27 C 0.5586(3) 0.5669(3) 0.6394(3) 0.0243(8) Uani 1 1 d . . . . .
H27A H 0.5293 0.4991 0.6447 0.029 Uiso 1 1 calc R U . . .
H27B H 0.5124 0.6213 0.6055 0.029 Uiso 1 1 calc R U . . .
C28 C 0.5731(3) 0.5713(3) 0.7421(3) 0.0219(7) Uani 1 1 d . . . . .
H28A H 0.6300 0.5406 0.7745 0.026 Uiso 1 1 calc R U . . .
C29 C 0.5106(3) 0.6157(3) 0.7901(3) 0.0218(7) Uani 1 1 d . . . . .
H29A H 0.4539 0.6450 0.7566 0.026 Uiso 1 1 calc R U . . .
C30 C 0.5204(3) 0.6240(3) 0.8897(3) 0.0212(7) Uani 1 1 d . . . . .
C31 C 0.6057(3) 0.5963(3) 0.9422(3) 0.0227(7) Uani 1 1 d . . . . .
H31A H 0.6592 0.5691 0.9137 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6131(3) 0.6079(3) 1.0346(3) 0.0261(8) Uani 1 1 d . . . . .
H32A H 0.6713 0.5896 1.0694 0.031 Uiso 1 1 calc R U . . .
C33 C 0.5339(3) 0.6466(3) 1.0754(3) 0.0270(8) Uani 1 1 d . . . . .
C34 C 0.4477(3) 0.6740(3) 1.0268(3) 0.0282(8) Uani 1 1 d . . . . .
H34A H 0.3940 0.6998 1.0564 0.034 Uiso 1 1 calc R U . . .
C35 C 0.4422(3) 0.6627(3) 0.9341(3) 0.0264(8) Uani 1 1 d . . . . .
H35A H 0.3838 0.6817 0.8996 0.032 Uiso 1 1 calc R U . . .
C36 C 0.8829(3) 0.4848(3) 0.7312(3) 0.0286(8) Uani 1 1 d . . . . .
H36A H 0.9430 0.4451 0.7278 0.034 Uiso 1 1 calc R U . . .
H36B H 0.8276 0.4348 0.7544 0.034 Uiso 1 1 calc R U . . .
C37 C 0.8943(3) 0.5397(3) 0.8054(3) 0.0258(8) Uani 1 1 d . . . . .
H37A H 0.9207 0.6081 0.7832 0.031 Uiso 1 1 calc R U . . .
C38 C 0.8687(3) 0.4961(3) 0.9009(3) 0.0249(8) Uani 1 1 d . . . . .
H38A H 0.8420 0.4280 0.9199 0.030 Uiso 1 1 calc R U . . .
C39 C 0.8772(3) 0.5413(3) 0.9811(3) 0.0228(7) Uani 1 1 d . . . . .
C40 C 0.9098(3) 0.6426(3) 0.9637(3) 0.0293(8) Uani 1 1 d . . . . .
H40A H 0.9298 0.6842 0.8978 0.035 Uiso 1 1 calc R U . . .
C41 C 0.9136(3) 0.6833(3) 1.0410(3) 0.0316(9) Uani 1 1 d . . . . .
H41A H 0.9366 0.7519 1.0294 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8830(3) 0.6211(3) 1.1353(3) 0.0270(8) Uani 1 1 d . . . . .
C43 C 0.8526(3) 0.5205(3) 1.1567(3) 0.0286(8) Uani 1 1 d . . . . .
H43A H 0.8339 0.4793 1.2231 0.034 Uiso 1 1 calc R U . . .
C44 C 0.8497(3) 0.4807(3) 1.0793(3) 0.0272(8) Uani 1 1 d . . . . .
H44A H 0.8288 0.4111 1.0927 0.033 Uiso 1 1 calc R U . . .
C45 C 0.2722(3) 0.7031(4) 0.5755(4) 0.0422(11) Uani 1 1 d . . . . .
F1 F 0.3551(3) 0.7466(3) 0.5271(3) 0.0987(15) Uani 1 1 d . . . . .
F2 F 0.2946(2) 0.6065(2) 0.6235(2) 0.0545(7) Uani 1 1 d . . . . .
F3 F 0.2079(3) 0.7034(3) 0.5100(3) 0.0856(12) Uani 1 1 d . . . . .
O9 O 0.3036(3) 0.7650(4) 0.7249(4) 0.0971(18) Uani 1 1 d . . . . .
O10 O 0.2092(2) 0.8736(2) 0.5886(3) 0.0586(10) Uani 1 1 d . . . . .
O11 O 0.1401(3) 0.7158(2) 0.7061(2) 0.0486(8) Uani 1 1 d . . . . .
S1 S 0.22715(9) 0.77399(9) 0.65849(10) 0.0472(3) Uani 1 1 d . . . . .
C46 C 0.7242(3) 0.8019(3) 0.8086(3) 0.0232(7) Uani 1 1 d . . . . .
C47 C 0.7034(3) 0.8495(3) 0.8861(3) 0.0305(9) Uani 1 1 d . . . . .
H47A H 0.7167 0.9241 0.8586 0.046 Uiso 1 1 calc R U . . .
H47B H 0.7451 0.8189 0.9420 0.046 Uiso 1 1 calc R U . . .
H47C H 0.6344 0.8375 0.9097 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N9 2.224(3) . ?
Ag1 N1 2.460(3) . ?
Ag1 N2 2.479(3) . ?
Ag1 N3 2.495(3) . ?
Ag1 N4 2.536(3) . ?
N1 C1 1.480(4) . ?
N1 C8 1.481(5) . ?
N1 C9 1.486(4) . ?
N2 C2 1.471(5) . ?
N2 C3 1.473(4) . ?
N2 C18 1.482(5) . ?
N3 C5 1.475(5) . ?
N3 C4 1.479(4) . ?
N3 C27 1.482(4) . ?
N4 C7 1.477(5) . ?
N4 C36 1.478(5) . ?
N4 C6 1.482(4) . ?
N5 O1 1.206(7) . ?
N5 O2 1.229(8) . ?
N5 C15 1.489(6) . ?
N6 O4 1.212(6) . ?
N6 O3 1.225(6) . ?
N6 C24 1.471(6) . ?
N7 O6 1.215(5) . ?
N7 O5 1.226(5) . ?
N7 C33 1.476(5) . ?
N8 O7 1.216(5) . ?
N8 O8 1.227(5) . ?
N8 C42 1.473(5) . ?
N9 C46 1.142(5) . ?
C1 C2 1.516(5) . ?
C3 C4 1.519(5) . ?
C5 C6 1.512(5) . ?
C7 C8 1.510(5) . ?
C9 C10 1.497(5) . ?
C10 C11 1.325(5) . ?
C11 C12 1.470(5) . ?
C12 C13 1.389(6) . ?
C12 C17 1.394(6) . ?
C13 C14 1.385(6) . ?
C14 C15 1.366(7) . ?
C15 C16 1.359(8) . ?
C16 C17 1.387(7) . ?
C18 C19 1.492(5) . ?
C19 C20 1.322(5) . ?
C20 C21 1.475(5) . ?
C21 C22 1.391(6) . ?
C21 C26 1.401(6) . ?
C22 C23 1.374(6) . ?
C23 C24 1.380(7) . ?
C24 C25 1.380(7) . ?
C25 C26 1.386(6) . ?
C27 C28 1.503(5) . ?
C28 C29 1.328(5) . ?
C29 C30 1.468(5) . ?
C30 C35 1.401(5) . ?
C30 C31 1.401(5) . ?
C31 C32 1.380(5) . ?
C32 C33 1.384(5) . ?
C33 C34 1.386(6) . ?
C34 C35 1.379(5) . ?
C36 C37 1.494(5) . ?
C37 C38 1.320(5) . ?
C38 C39 1.472(5) . ?
C39 C40 1.397(5) . ?
C39 C44 1.403(5) . ?
C40 C41 1.387(5) . ?
C41 C42 1.376(6) . ?
C42 C43 1.370(6) . ?
C43 C44 1.377(5) . ?
C45 F3 1.313(6) . ?
C45 F2 1.319(5) . ?
C45 F1 1.329(5) . ?
C45 S1 1.834(5) . ?
O9 S1 1.423(4) . ?
O10 S1 1.431(3) . ?
O11 S1 1.442(4) . ?
C46 C47 1.465(5) . ?

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
N9 Ag1 N1 116.35(10) . . ?
N9 Ag1 N2 124.04(10) . . ?
N1 Ag1 N2 74.64(9) . . ?
N9 Ag1 N3 126.04(10) . . ?
N1 Ag1 N3 117.55(9) . . ?
N2 Ag1 N3 73.70(10) . . ?
N9 Ag1 N4 118.36(10) . . ?
N1 Ag1 N4 75.26(10) . . ?
N2 Ag1 N4 117.46(9) . . ?
N3 Ag1 N4 73.98(10) . . ?
C1 N1 C8 110.0(3) . . ?
C1 N1 C9 110.0(3) . . ?
C8 N1 C9 109.0(3) . . ?
C1 N1 Ag1 108.5(2) . . ?
C8 N1 Ag1 106.3(2) . . ?
C9 N1 Ag1 112.8(2) . . ?
C2 N2 C3 110.4(3) . . ?
C2 N2 C18 109.9(3) . . ?
C3 N2 C18 110.1(3) . . ?
C2 N2 Ag1 105.9(2) . . ?
C3 N2 Ag1 108.9(2) . . ?
C18 N2 Ag1 111.5(2) . . ?
C5 N3 C4 110.4(3) . . ?
C5 N3 C27 110.2(3) . . ?
C4 N3 C27 110.6(3) . . ?
C5 N3 Ag1 107.6(2) . . ?
C4 N3 Ag1 107.6(2) . . ?
C27 N3 Ag1 110.4(2) . . ?
C7 N4 C36 108.8(3) . . ?
C7 N4 C6 111.7(3) . . ?
C36 N4 C6 109.3(3) . . ?
C7 N4 Ag1 104.6(2) . . ?
C36 N4 Ag1 117.8(2) . . ?
C6 N4 Ag1 104.6(2) . . ?
O1 N5 O2 124.6(5) . . ?
O1 N5 C15 118.6(6) . . ?
O2 N5 C15 116.8(6) . . ?
O4 N6 O3 123.7(4) . . ?
O4 N6 C24 118.8(5) . . ?
O3 N6 C24 117.4(5) . . ?
O6 N7 O5 123.8(4) . . ?
O6 N7 C33 118.5(4) . . ?
O5 N7 C33 117.7(4) . . ?
O7 N8 O8 123.1(3) . . ?
O7 N8 C42 118.7(4) . . ?
O8 N8 C42 118.2(4) . . ?
C46 N9 Ag1 172.3(3) . . ?
N1 C1 C2 112.8(3) . . ?
N2 C2 C1 113.5(3) . . ?
N2 C3 C4 113.5(3) . . ?
N3 C4 C3 112.6(3) . . ?
N3 C5 C6 113.7(3) . . ?
N4 C6 C5 112.3(3) . . ?
N4 C7 C8 114.4(3) . . ?
N1 C8 C7 113.5(3) . . ?
N1 C9 C10 113.7(3) . . ?
C11 C10 C9 122.0(4) . . ?
C10 C11 C12 127.1(4) . . ?
C13 C12 C17 118.0(4) . . ?
C13 C12 C11 123.1(4) . . ?
C17 C12 C11 118.8(4) . . ?
C14 C13 C12 120.9(4) . . ?
C15 C14 C13 119.4(4) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 N5 120.1(5) . . ?
C14 C15 N5 118.6(5) . . ?
C15 C16 C17 119.7(5) . . ?
C16 C17 C12 120.6(5) . . ?
N2 C18 C19 112.5(3) . . ?
C20 C19 C18 122.8(4) . . ?
C19 C20 C21 126.8(4) . . ?
C22 C21 C26 117.9(4) . . ?
C22 C21 C20 123.5(4) . . ?
C26 C21 C20 118.6(4) . . ?
C23 C22 C21 121.1(4) . . ?
C22 C23 C24 119.3(4) . . ?
C23 C24 C25 122.1(4) . . ?
C23 C24 N6 119.1(4) . . ?
C25 C24 N6 118.8(4) . . ?
C24 C25 C26 117.6(4) . . ?
C25 C26 C21 122.0(4) . . ?
N3 C27 C28 111.5(3) . . ?
C29 C28 C27 123.5(3) . . ?
C28 C29 C30 126.6(3) . . ?
C35 C30 C31 118.2(3) . . ?
C35 C30 C29 119.0(3) . . ?
C31 C30 C29 122.8(3) . . ?
C32 C31 C30 121.1(3) . . ?
C31 C32 C33 118.6(4) . . ?
C32 C33 C34 122.3(3) . . ?
C32 C33 N7 118.2(4) . . ?
C34 C33 N7 119.5(3) . . ?
C35 C34 C33 118.1(3) . . ?
C34 C35 C30 121.7(4) . . ?
N4 C36 C37 113.2(3) . . ?
C38 C37 C36 121.9(4) . . ?
C37 C38 C39 127.1(4) . . ?
C40 C39 C44 118.5(3) . . ?
C40 C39 C38 122.9(3) . . ?
C44 C39 C38 118.7(3) . . ?
C41 C40 C39 121.1(4) . . ?
C42 C41 C40 117.8(4) . . ?
C43 C42 C41 123.4(3) . . ?
C43 C42 N8 118.0(3) . . ?
C41 C42 N8 118.6(4) . . ?
C42 C43 C44 118.3(3) . . ?
C43 C44 C39 121.0(4) . . ?
F3 C45 F2 108.6(4) . . ?
F3 C45 F1 108.7(5) . . ?
F2 C45 F1 105.1(4) . . ?
F3 C45 S1 111.2(3) . . ?
F2 C45 S1 113.3(3) . . ?
F1 C45 S1 109.7(4) . . ?
O9 S1 O10 118.3(3) . . ?
O9 S1 O11 113.1(3) . . ?
O10 S1 O11 114.6(2) . . ?
O9 S1 C45 104.1(3) . . ?
O10 S1 C45 101.5(2) . . ?
O11 S1 C45 102.3(2) . . ?
N9 C46 C47 179.3(4) . . ?

_refine_diff_density_max         2.859
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.098

