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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_163ASM18_2C2c
_database_code_depnum_ccdc_archive 'CCDC 1851163'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H62 Cl2 Ir2 N4, C2 H3 N'
_chemical_formula_sum            'C50 H65 Cl2 Ir2 N5'
_chemical_formula_weight         1191.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   28.1877(7)
_cell_length_b                   14.2540(3)
_cell_length_c                   11.8552(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.0523(11)
_cell_angle_gamma                90
_cell_volume                     4762.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9838
_cell_measurement_theta_min      3.47
_cell_measurement_theta_max      71.84

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    11.984
_shelx_estimated_absorpt_T_min   0.291
_shelx_estimated_absorpt_T_max   0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6080
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41917
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.475
_diffrn_reflns_theta_max         71.835
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4606
_reflns_number_gt                4556
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.0250P)²+16.7306P] 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         4606
_refine_ls_number_parameters     285
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0526
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.34726(2) 0.65928(2) 0.73953(2) 0.01777(5) Uani 1 1 d . . . . .
Cl1 Cl 0.39908(3) 0.64769(5) 0.89846(6) 0.02830(15) Uani 1 1 d . . . . .
N1 N 0.43232(8) 0.59648(16) 0.61598(19) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.42171(8) 0.74465(16) 0.58383(19) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.40454(9) 0.66982(18) 0.6386(2) 0.0178(5) Uani 1 1 d . . . . .
C2 C 0.46678(10) 0.6172(2) 0.5280(2) 0.0229(5) Uani 1 1 d . . . . .
H2A H 0.455698 0.594276 0.453185 0.028 Uiso 1 1 calc R U . . .
H2AB H 0.498274 0.589835 0.546169 0.028 Uiso 1 1 calc R U . . .
C3 C 0.46790(9) 0.7238(2) 0.5325(2) 0.0230(5) Uani 1 1 d . . . . .
H3A H 0.494664 0.746736 0.580213 0.028 Uiso 1 1 calc R U . . .
H3AB H 0.470091 0.751367 0.456188 0.028 Uiso 1 1 calc R U . . .
C4 C 0.500000 0.4963(3) 0.750000 0.0207(7) Uani 1 2 d S T P . .
H4 H 0.500000 0.562914 0.750001 0.025 Uiso 1 2 calc R U P . .
C5 C 0.46238(10) 0.44864(19) 0.6988(2) 0.0215(5) Uani 1 1 d . . . . .
C6 C 0.46282(11) 0.35080(19) 0.6981(2) 0.0248(6) Uani 1 1 d . . . . .
H6 H 0.437668 0.317261 0.662065 0.030 Uiso 1 1 calc R U . . .
C7 C 0.500000 0.3023(3) 0.750000 0.0264(8) Uani 1 2 d S T P . .
H7 H 0.500000 0.235664 0.750001 0.032 Uiso 1 2 calc R U P . .
C8 C 0.42106(10) 0.50003(19) 0.6454(2) 0.0228(5) Uani 1 1 d . . . . .
H8A H 0.410658 0.466163 0.576319 0.027 Uiso 1 1 calc R U . . .
H8AB H 0.394290 0.499914 0.698265 0.027 Uiso 1 1 calc R U . . .
C9 C 0.40113(10) 0.83629(18) 0.5747(2) 0.0217(6) Uani 1 1 d . . . . .
C10 C 0.37995(10) 0.8617(2) 0.4708(2) 0.0247(6) Uani 1 1 d . . . . .
C11 C 0.36098(10) 0.9514(2) 0.4602(3) 0.0287(6) Uani 1 1 d . . . . .
H11 H 0.346153 0.969025 0.390756 0.034 Uiso 1 1 calc R U . . .
C12 C 0.36301(11) 1.0159(2) 0.5475(3) 0.0314(7) Uani 1 1 d . . . . .
C13 C 0.38496(10) 0.9888(2) 0.6486(3) 0.0286(6) Uani 1 1 d . . . . .
H13 H 0.386938 1.032660 0.708857 0.034 Uiso 1 1 calc R U . . .
C14 C 0.40414(10) 0.8994(2) 0.6641(2) 0.0242(6) Uani 1 1 d . . . . .
C15 C 0.37784(11) 0.7944(2) 0.3733(3) 0.0317(7) Uani 1 1 d . . . . .
H15A H 0.354494 0.816605 0.317152 0.048 Uiso 1 1 calc R U . . .
H15B H 0.368516 0.732216 0.400323 0.048 Uiso 1 1 calc R U . . .
H15C H 0.409118 0.790508 0.338902 0.048 Uiso 1 1 calc R U . . .
C16 C 0.34245(13) 1.1132(2) 0.5325(3) 0.0426(8) Uani 1 1 d . . . . .
H16A H 0.346952 1.134129 0.454628 0.064 Uiso 1 1 calc R U . . .
H16B H 0.358594 1.156710 0.584440 0.064 Uiso 1 1 calc R U . . .
H16C H 0.308477 1.111966 0.548584 0.064 Uiso 1 1 calc R U . . .
C17 C 0.42827(11) 0.8742(2) 0.7739(3) 0.0315(6) Uani 1 1 d . . . . .
H17A H 0.459643 0.847744 0.759132 0.047 Uiso 1 1 calc R U . . .
H17B H 0.409106 0.827807 0.813622 0.047 Uiso 1 1 calc R U . . .
H17C H 0.431817 0.930590 0.820563 0.047 Uiso 1 1 calc R U . . .
C18 C 0.30662(10) 0.6113(2) 0.6003(2) 0.0294(6) Uani 1 1 d . . . . .
H18 H 0.325925 0.596002 0.532826 0.035 Uiso 1 1 calc R U . . .
C19 C 0.29884(10) 0.7091(2) 0.6155(2) 0.0279(6) Uani 1 1 d . . . . .
H19 H 0.313616 0.749301 0.556676 0.033 Uiso 1 1 calc R U . . .
C20 C 0.25305(10) 0.7492(2) 0.6628(3) 0.0335(7) Uani 1 1 d . . . . .
H20A H 0.226492 0.705900 0.645049 0.040 Uiso 1 1 calc R U . . .
H20B H 0.246026 0.810030 0.625842 0.040 Uiso 1 1 calc R U . . .
C21 C 0.25649(10) 0.7637(2) 0.7907(3) 0.0297(6) Uani 1 1 d . . . . .
H21A H 0.268429 0.827805 0.806321 0.036 Uiso 1 1 calc R U . . .
H21B H 0.224346 0.758756 0.822441 0.036 Uiso 1 1 calc R U . . .
C22 C 0.28882(9) 0.6934(2) 0.8496(2) 0.0228(5) Uani 1 1 d . . . . .
H22 H 0.298949 0.712187 0.927651 0.027 Uiso 1 1 calc R U . . .
C23 C 0.28850(10) 0.5970(2) 0.8314(2) 0.0244(6) Uani 1 1 d . . . . .
H23 H 0.298481 0.558902 0.898610 0.029 Uiso 1 1 calc R U . . .
C24 C 0.25290(11) 0.5480(2) 0.7522(3) 0.0338(7) Uani 1 1 d . . . . .
H24A H 0.223597 0.586158 0.746437 0.041 Uiso 1 1 calc R U . . .
H24B H 0.244416 0.486320 0.784411 0.041 Uiso 1 1 calc R U . . .
C25 C 0.27285(11) 0.5336(3) 0.6335(3) 0.0376(8) Uani 1 1 d . . . . .
H25A H 0.289737 0.472748 0.631103 0.045 Uiso 1 1 calc R U . . .
H25B H 0.246212 0.530937 0.577998 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5007(7) 0.9834(7) 0.4920(12) 0.065(2) Uani 0.5 1 d D U P A -1
H26A H 0.518560 1.017436 0.434796 0.078 Uiso 0.5 1 calc R U P A -1
H26B H 0.468347 0.971929 0.463902 0.078 Uiso 0.5 1 calc R U P A -1
H26C H 0.516370 0.923290 0.508062 0.078 Uiso 0.5 1 calc R U P A -1
C27 C 0.4992(4) 1.0408(7) 0.5982(9) 0.072(2) Uani 0.5 1 d D U P A -1
N3 N 0.5002(3) 1.0752(6) 0.6860(8) 0.081(2) Uani 0.5 1 d D U P A -1


_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
Ir1 C1 2.033(3) . ?
Ir1 C18 2.106(3) . ?
Ir1 C19 2.110(3) . ?
Ir1 C22 2.175(3) . ?
Ir1 C23 2.187(3) . ?
Ir1 Cl1 2.3685(7) . ?
N1 C1 1.336(3) . ?
N1 C8 1.455(3) . ?
N1 C2 1.469(3) . ?
N2 C1 1.344(3) . ?
N2 C9 1.433(3) . ?
N2 C3 1.477(3) . ?
C2 C3 1.520(4) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.389(3) . ?
C4 C5 1.389(3) 2_656 ?
C4 H4 0.9500 . ?
C5 C6 1.395(4) . ?
C5 C8 1.506(4) . ?
C6 C7 1.390(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C14 1.392(4) . ?
C9 C10 1.406(4) . ?
C10 C11 1.391(4) . ?
C10 C15 1.502(4) . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(4) . ?
C12 C16 1.514(4) . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 C17 1.501(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.423(5) . ?
C18 C25 1.517(4) . ?
C18 H18 1.0000 . ?
C19 C20 1.528(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.531(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.516(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.391(4) . ?
C22 H22 1.0000 . ?
C23 C24 1.531(4) . ?
C23 H23 1.0000 . ?
C24 C25 1.539(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.502(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N3 1.152(11) . ?

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
C1 Ir1 C18 89.38(11) . . ?
C1 Ir1 C19 94.34(11) . . ?
C18 Ir1 C19 39.45(14) . . ?
C1 Ir1 C22 162.74(11) . . ?
C18 Ir1 C22 97.79(11) . . ?
C19 Ir1 C22 81.69(11) . . ?
C1 Ir1 C23 160.07(11) . . ?
C18 Ir1 C23 81.52(11) . . ?
C19 Ir1 C23 89.86(11) . . ?
C22 Ir1 C23 37.18(11) . . ?
C1 Ir1 Cl1 89.34(7) . . ?
C18 Ir1 Cl1 156.84(10) . . ?
C19 Ir1 Cl1 163.56(9) . . ?
C22 Ir1 Cl1 90.07(8) . . ?
C23 Ir1 Cl1 92.12(8) . . ?
C1 N1 C8 124.1(2) . . ?
C1 N1 C2 112.5(2) . . ?
C8 N1 C2 120.7(2) . . ?
C1 N2 C9 127.7(2) . . ?
C1 N2 C3 111.5(2) . . ?
C9 N2 C3 120.8(2) . . ?
N1 C1 N2 107.9(2) . . ?
N1 C1 Ir1 122.34(19) . . ?
N2 C1 Ir1 129.81(19) . . ?
N1 C2 C3 100.9(2) . . ?
N1 C2 H2A 111.6 . . ?
C3 C2 H2A 111.6 . . ?
N1 C2 H2AB 111.6 . . ?
C3 C2 H2AB 111.6 . . ?
H2A C2 H2AB 109.4 . . ?
N2 C3 C2 101.4(2) . . ?
N2 C3 H3A 111.5 . . ?
C2 C3 H3A 111.5 . . ?
N2 C3 H3AB 111.5 . . ?
C2 C3 H3AB 111.5 . . ?
H3A C3 H3AB 109.3 . . ?
C5 C4 C5 121.5(4) . 2_656 ?
C5 C4 H4 119.2 . . ?
C5 C4 H4 119.2 2_656 . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 C8 121.6(3) . . ?
C6 C5 C8 119.4(3) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C6 120.3(4) . 2_656 ?
C6 C7 H7 119.8 . . ?
C6 C7 H7 119.8 2_656 . ?
N1 C8 C5 112.9(2) . . ?
N1 C8 H8A 109.0 . . ?
C5 C8 H8A 109.0 . . ?
N1 C8 H8AB 109.0 . . ?
C5 C8 H8AB 109.0 . . ?
H8A C8 H8AB 107.8 . . ?
C14 C9 C10 121.3(3) . . ?
C14 C9 N2 120.8(3) . . ?
C10 C9 N2 117.8(3) . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 C15 120.5(3) . . ?
C9 C10 C15 121.3(3) . . ?
C12 C11 C10 122.2(3) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 118.1(3) . . ?
C11 C12 C16 120.7(3) . . ?
C13 C12 C16 121.2(3) . . ?
C12 C13 C14 122.1(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C9 C14 C13 118.2(3) . . ?
C9 C14 C17 121.8(3) . . ?
C13 C14 C17 120.1(3) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C25 125.7(3) . . ?
C19 C18 Ir1 70.45(15) . . ?
C25 C18 Ir1 111.7(2) . . ?
C19 C18 H18 113.7 . . ?
C25 C18 H18 113.7 . . ?
Ir1 C18 H18 113.7 . . ?
C18 C19 C20 123.1(3) . . ?
C18 C19 Ir1 70.10(15) . . ?
C20 C19 Ir1 114.21(19) . . ?
C18 C19 H19 114.0 . . ?
C20 C19 H19 114.0 . . ?
Ir1 C19 H19 114.0 . . ?
C19 C20 C21 112.0(2) . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 113.2(2) . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 125.4(3) . . ?
C23 C22 Ir1 71.88(15) . . ?
C21 C22 Ir1 109.09(18) . . ?
C23 C22 H22 114.1 . . ?
C21 C22 H22 114.1 . . ?
Ir1 C22 H22 114.1 . . ?
C22 C23 C24 123.2(3) . . ?
C22 C23 Ir1 70.94(15) . . ?
C24 C23 Ir1 111.92(19) . . ?
C22 C23 H23 114.4 . . ?
C24 C23 H23 114.4 . . ?
Ir1 C23 H23 114.4 . . ?
C23 C24 C25 112.1(2) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C18 C25 C24 112.4(3) . . ?
C18 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C18 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C26 171.6(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 N2 -169.9(2) . . . . ?
C2 N1 C1 N2 -8.7(3) . . . . ?
C8 N1 C1 Ir1 9.9(4) . . . . ?
C2 N1 C1 Ir1 171.12(18) . . . . ?
C9 N2 C1 N1 173.7(3) . . . . ?
C3 N2 C1 N1 -8.0(3) . . . . ?
C9 N2 C1 Ir1 -6.1(4) . . . . ?
C3 N2 C1 Ir1 172.19(19) . . . . ?
C1 N1 C2 C3 20.6(3) . . . . ?
C8 N1 C2 C3 -177.5(2) . . . . ?
C1 N2 C3 C2 20.1(3) . . . . ?
C9 N2 C3 C2 -161.5(2) . . . . ?
N1 C2 C3 N2 -22.6(2) . . . . ?
C5 C4 C5 C6 -0.63(18) 2_656 . . . ?
C5 C4 C5 C8 178.7(3) 2_656 . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C8 C5 C6 C7 -178.1(2) . . . . ?
C5 C6 C7 C6 -0.64(18) . . . 2_656 ?
C1 N1 C8 C5 -134.0(3) . . . . ?
C2 N1 C8 C5 66.3(3) . . . . ?
C4 C5 C8 N1 21.5(3) . . . . ?
C6 C5 C8 N1 -159.2(2) . . . . ?
C1 N2 C9 C14 77.2(4) . . . . ?
C3 N2 C9 C14 -100.9(3) . . . . ?
C1 N2 C9 C10 -105.9(3) . . . . ?
C3 N2 C9 C10 76.0(3) . . . . ?
C14 C9 C10 C11 -1.4(4) . . . . ?
N2 C9 C10 C11 -178.3(2) . . . . ?
C14 C9 C10 C15 178.4(3) . . . . ?
N2 C9 C10 C15 1.5(4) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C15 C10 C11 C12 -178.8(3) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C10 C11 C12 C16 179.3(3) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C16 C12 C13 C14 -180.0(3) . . . . ?
C10 C9 C14 C13 0.8(4) . . . . ?
N2 C9 C14 C13 177.6(2) . . . . ?
C10 C9 C14 C17 -177.7(3) . . . . ?
N2 C9 C14 C17 -0.9(4) . . . . ?
C12 C13 C14 C9 0.3(4) . . . . ?
C12 C13 C14 C17 178.8(3) . . . . ?
C25 C18 C19 C20 -3.4(4) . . . . ?
Ir1 C18 C19 C20 -106.5(3) . . . . ?
C25 C18 C19 Ir1 103.1(3) . . . . ?
C18 C19 C20 C21 93.3(3) . . . . ?
Ir1 C19 C20 C21 12.1(3) . . . . ?
C19 C20 C21 C22 -31.0(4) . . . . ?
C20 C21 C22 C23 -46.6(4) . . . . ?
C20 C21 C22 Ir1 34.3(3) . . . . ?
C21 C22 C23 C24 -3.3(4) . . . . ?
Ir1 C22 C23 C24 -104.2(3) . . . . ?
C21 C22 C23 Ir1 100.9(3) . . . . ?
C22 C23 C24 C25 94.9(3) . . . . ?
Ir1 C23 C24 C25 14.0(3) . . . . ?
C19 C18 C25 C24 -45.2(4) . . . . ?
Ir1 C18 C25 C24 35.7(4) . . . . ?
C23 C24 C25 C18 -32.2(4) . . . . ?

_refine_diff_density_max         1.352
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_mo_028ASM17_0m
_database_code_depnum_ccdc_archive 'CCDC 1851164'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H40 N4, 2(Br), 2(H2 O)'
_chemical_formula_sum            'C32 H44 Br2 N4 O2'
_chemical_formula_weight         676.53

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'
Br Br -0.2901 2.4595 '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                   7.91973(9)
_cell_length_b                   37.0804(5)
_cell_length_c                   11.65888(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.6518(5)
_cell_angle_gamma                90
_cell_volume                     3280.24(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      27.47

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.184
_exptl_absorpt_coefficient_mu    2.505
_shelx_estimated_absorpt_T_min   0.504
_shelx_estimated_absorpt_T_max   0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ' SADABS-2016/2, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45779
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         27.446
_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             7503
_reflns_number_gt                6736
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.0239P)²+2.7856P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7503
_refine_ls_number_parameters     395
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.034
_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
Br1 Br 0.75232(2) 0.62774(2) 0.44563(2) 0.02020(5) Uani 1 1 d . . . . .
Br2 Br 0.35168(3) 0.56760(2) 0.95408(2) 0.03326(6) Uani 1 1 d . . . . .
O1 O 0.36945(18) 0.61080(4) 0.22498(14) 0.0328(3) Uani 1 1 d D . . . .
H1A H 0.387(3) 0.6017(6) 0.1629(15) 0.039 Uiso 1 1 d D U . . .
H1B H 0.468(2) 0.6151(6) 0.2759(17) 0.039 Uiso 1 1 d D U . . .
O2 O 0.4223(11) 0.49533(16) 0.1469(6) 0.0676(19) Uani 0.596(13) 1 d D U P A 1
H2C H 0.481(7) 0.4790(11) 0.123(5) 0.081 Uiso 0.596(13) 1 d D U P A 1
H2D H 0.413(8) 0.5141(9) 0.103(5) 0.081 Uiso 0.596(13) 1 d D U P A 1
O2A O 0.3364(13) 0.48769(19) 0.0861(12) 0.064(2) Uani 0.404(13) 1 d D U P A 2
H2E H 0.418(8) 0.4738(16) 0.079(8) 0.077 Uiso 0.404(13) 1 d D U P A 2
H2F H 0.348(10) 0.5087(11) 0.059(7) 0.077 Uiso 0.404(13) 1 d D U P A 2
N1 N 0.35748(18) 0.59404(4) 0.58809(13) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.34196(18) 0.64909(4) 0.65362(12) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.4262(2) 0.62636(4) 0.60267(14) 0.0161(3) Uani 1 1 d . . . . .
H1 H 0.527228 0.632839 0.578822 0.019 Uiso 1 1 calc R U . . .
C2 C 0.2053(2) 0.59213(5) 0.63721(16) 0.0215(3) Uani 1 1 d . . . . .
H2A H 0.228957 0.575510 0.706453 0.026 Uiso 1 1 calc R U . . .
H2B H 0.097693 0.584123 0.575572 0.026 Uiso 1 1 calc R U . . .
C3 C 0.1870(2) 0.63121(5) 0.67562(16) 0.0218(4) Uani 1 1 d . . . . .
H3A H 0.075669 0.642168 0.626678 0.026 Uiso 1 1 calc R U . . .
H3B H 0.191268 0.632537 0.761213 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2283(2) 0.54052(4) 0.37229(16) 0.0191(3) Uani 1 1 d . . . . .
H4 H 0.244481 0.562630 0.335644 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3192(2) 0.53415(4) 0.49158(16) 0.0182(3) Uani 1 1 d . . . . .
C6 C 0.2955(2) 0.50175(4) 0.54515(16) 0.0194(3) Uani 1 1 d . . . . .
H6 H 0.357084 0.497370 0.626696 0.023 Uiso 1 1 calc R U . . .
C7 C 0.1816(2) 0.47581(4) 0.47934(16) 0.0208(3) Uani 1 1 d . . . . .
H7 H 0.166047 0.453603 0.515659 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4474(2) 0.56165(4) 0.56246(17) 0.0214(4) Uani 1 1 d . . . . .
H8A H 0.516853 0.550703 0.638853 0.026 Uiso 1 1 calc R U . . .
H8B H 0.530236 0.568659 0.516893 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3823(2) 0.68682(4) 0.67307(15) 0.0167(3) Uani 1 1 d . . . . .
C10 C 0.3463(2) 0.70991(5) 0.57442(15) 0.0209(3) Uani 1 1 d . . . . .
C11 C 0.3936(2) 0.74596(5) 0.59480(16) 0.0229(4) Uani 1 1 d . . . . .
H11 H 0.369784 0.762134 0.528894 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4751(2) 0.75899(5) 0.70950(17) 0.0226(4) Uani 1 1 d . . . . .
C13 C 0.5026(2) 0.73541(5) 0.80532(16) 0.0214(3) Uani 1 1 d . . . . .
H13 H 0.555172 0.744245 0.883952 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4555(2) 0.69906(4) 0.78991(15) 0.0174(3) Uani 1 1 d . . . . .
C15 C 0.2588(3) 0.69630(6) 0.44960(16) 0.0313(4) Uani 1 1 d . . . . .
H15A H 0.229092 0.716767 0.394271 0.047 Uiso 1 1 calc R U . . .
H15B H 0.151044 0.683194 0.448792 0.047 Uiso 1 1 calc R U . . .
H15C H 0.339503 0.680100 0.424635 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5360(3) 0.79776(5) 0.7275(2) 0.0327(4) Uani 1 1 d . . . . .
H16A H 0.633175 0.801481 0.692270 0.049 Uiso 1 1 calc R U . . .
H16B H 0.576463 0.803145 0.813332 0.049 Uiso 1 1 calc R U . . .
H16C H 0.437986 0.813785 0.688529 0.049 Uiso 1 1 calc R U . . .
C17 C 0.4841(2) 0.67439(5) 0.89629(15) 0.0232(4) Uani 1 1 d . . . . .
H17A H 0.377916 0.674065 0.923479 0.035 Uiso 1 1 calc R U . . .
H17B H 0.584131 0.683091 0.961157 0.035 Uiso 1 1 calc R U . . .
H17C H 0.508862 0.649946 0.873505 0.035 Uiso 1 1 calc R U . . .
C1' C 0.0012(2) 0.58010(5) 0.08235(14) 0.0190(3) Uani 1 1 d . . . . .
H1' H 0.093220 0.575766 0.046758 0.023 Uiso 1 1 calc R U . . .
N1' N -0.05044(19) 0.55615(4) 0.14738(13) 0.0213(3) Uani 1 1 d . . . . .
C2' C -0.1933(2) 0.57096(5) 0.19183(17) 0.0266(4) Uani 1 1 d . . . . .
H2'A H -0.155902 0.572932 0.280215 0.032 Uiso 1 1 calc R U . . .
H2'B H -0.300514 0.555820 0.166472 0.032 Uiso 1 1 calc R U . . .
N2' N -0.08560(18) 0.61069(4) 0.07065(12) 0.0180(3) Uani 1 1 d . . . . .
C3' C -0.2251(2) 0.60831(5) 0.13285(16) 0.0256(4) Uani 1 1 d . . . . .
H3'A H -0.344073 0.609961 0.075283 0.031 Uiso 1 1 calc R U . . .
H3'B H -0.211418 0.627603 0.193536 0.031 Uiso 1 1 calc R U . . .
C5' C 0.1136(2) 0.51457(4) 0.30636(15) 0.0187(3) Uani 1 1 d . . . . .
C6' C 0.0909(2) 0.48235(4) 0.36075(16) 0.0196(3) Uani 1 1 d . . . . .
H6' H 0.012468 0.464636 0.316211 0.023 Uiso 1 1 calc R U . . .
C8' C 0.0208(3) 0.51990(5) 0.17488(16) 0.0243(4) Uani 1 1 d . . . . .
H8'A H 0.104878 0.515047 0.128180 0.029 Uiso 1 1 calc R U . . .
H8'B H -0.076538 0.502230 0.149659 0.029 Uiso 1 1 calc R U . . .
C9' C -0.0774(2) 0.63874(5) -0.01223(14) 0.0169(3) Uani 1 1 d . . . . .
C10' C -0.0195(2) 0.67302(5) 0.03174(16) 0.0210(3) Uani 1 1 d . . . . .
C11' C -0.0213(2) 0.70030(5) -0.05079(18) 0.0259(4) Uani 1 1 d . . . . .
H11' H 0.016904 0.723789 -0.022319 0.031 Uiso 1 1 calc R U . . .
C12' C -0.0771(2) 0.69420(5) -0.17328(17) 0.0249(4) Uani 1 1 d . . . . .
C13' C -0.1328(2) 0.65966(5) -0.21365(15) 0.0215(4) Uani 1 1 d . . . . .
H13' H -0.171209 0.655201 -0.297379 0.026 Uiso 1 1 calc R U . . .
C14' C -0.1341(2) 0.63144(5) -0.13512(15) 0.0184(3) Uani 1 1 d . . . . .
C15' C 0.0459(3) 0.68015(5) 0.16448(17) 0.0287(4) Uani 1 1 d . . . . .
H15D H 0.110264 0.703066 0.178567 0.043 Uiso 1 1 calc R U . . .
H15E H 0.124627 0.660578 0.203582 0.043 Uiso 1 1 calc R U . . .
H15F H -0.054572 0.681453 0.197551 0.043 Uiso 1 1 calc R U . . .
C16' C -0.0741(3) 0.72385(6) -0.2614(2) 0.0378(5) Uani 1 1 d . . . . .
H16D H 0.040848 0.724134 -0.277322 0.057 Uiso 1 1 calc R U . . .
H16E H -0.094280 0.747135 -0.227756 0.057 Uiso 1 1 calc R U . . .
H16F H -0.166934 0.719544 -0.336265 0.057 Uiso 1 1 calc R U . . .
C17' C -0.1958(3) 0.59448(5) -0.18289(16) 0.0258(4) Uani 1 1 d . . . . .
H17D H -0.296797 0.587338 -0.155320 0.039 Uiso 1 1 calc R U . . .
H17E H -0.099887 0.577084 -0.153807 0.039 Uiso 1 1 calc R U . . .
H17F H -0.230889 0.594978 -0.270596 0.039 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 H1A 0.845(15) . ?
O1 H1B 0.850(15) . ?
O2 H2C 0.856(19) . ?
O2 H2D 0.858(19) . ?
O2A H2E 0.849(15) . ?
O2A H2F 0.858(16) . ?
N1 C1 1.307(2) . ?
N1 C8 1.470(2) . ?
N1 C2 1.477(2) . ?
N2 C1 1.317(2) . ?
N2 C9 1.439(2) . ?
N2 C3 1.480(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.536(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.391(2) . ?
C4 C5' 1.394(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(2) . ?
C5 C8 1.507(2) . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 C6' 1.385(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.395(2) . ?
C9 C10 1.396(2) . ?
C10 C11 1.390(2) . ?
C10 C15 1.508(2) . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 C16 1.512(2) . ?
C13 C14 1.396(2) . ?
C13 H13 0.9500 . ?
C14 C17 1.505(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1' N1' 1.307(2) . ?
C1' N2' 1.313(2) . ?
C1' H1' 0.9500 . ?
N1' C8' 1.457(2) . ?
N1' C2' 1.479(2) . ?
C2' C3' 1.535(3) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
N2' C9' 1.434(2) . ?
N2' C3' 1.487(2) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C5' C6' 1.388(2) . ?
C5' C8' 1.511(2) . ?
C6' H6' 0.9500 . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C9' C10' 1.398(2) . ?
C9' C14' 1.400(2) . ?
C10' C11' 1.393(3) . ?
C10' C15' 1.508(2) . ?
C11' C12' 1.387(3) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.392(3) . ?
C12' C16' 1.510(3) . ?
C13' C14' 1.392(2) . ?
C13' H13' 0.9500 . ?
C14' C17' 1.507(2) . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A O1 H1B 109.3(19) . . ?
H2C O2 H2D 109(3) . . ?
H2E O2A H2F 110(3) . . ?
C1 N1 C8 124.58(14) . . ?
C1 N1 C2 110.44(14) . . ?
C8 N1 C2 122.44(14) . . ?
C1 N2 C9 125.09(14) . . ?
C1 N2 C3 110.11(13) . . ?
C9 N2 C3 124.47(13) . . ?
N1 C1 N2 113.53(15) . . ?
N1 C1 H1 123.2 . . ?
N2 C1 H1 123.2 . . ?
N1 C2 C3 102.92(13) . . ?
N1 C2 H2A 111.2 . . ?
C3 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
N2 C3 C2 102.70(13) . . ?
N2 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 C5' 120.21(15) . . ?
C5 C4 H4 119.9 . . ?
C5' C4 H4 119.9 . . ?
C4 C5 C6 119.84(15) . . ?
C4 C5 C8 120.50(15) . . ?
C6 C5 C8 119.63(16) . . ?
C7 C6 C5 119.98(16) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6' C7 C6 119.93(16) . . ?
C6' C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N1 C8 C5 112.02(13) . . ?
N1 C8 H8A 109.2 . . ?
C5 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C5 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C14 C9 C10 122.33(15) . . ?
C14 C9 N2 118.80(15) . . ?
C10 C9 N2 118.87(14) . . ?
C11 C10 C9 117.87(16) . . ?
C11 C10 C15 120.90(16) . . ?
C9 C10 C15 121.24(16) . . ?
C10 C11 C12 121.68(17) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 118.49(16) . . ?
C13 C12 C16 121.21(17) . . ?
C11 C12 C16 120.28(17) . . ?
C12 C13 C14 122.07(16) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C9 C14 C13 117.43(16) . . ?
C9 C14 C17 121.97(15) . . ?
C13 C14 C17 120.60(15) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1' C1' N2' 113.94(16) . . ?
N1' C1' H1' 123.0 . . ?
N2' C1' H1' 123.0 . . ?
C1' N1' C8' 126.05(16) . . ?
C1' N1' C2' 110.41(15) . . ?
C8' N1' C2' 123.53(15) . . ?
N1' C2' C3' 102.83(14) . . ?
N1' C2' H2'A 111.2 . . ?
C3' C2' H2'A 111.2 . . ?
N1' C2' H2'B 111.2 . . ?
C3' C2' H2'B 111.2 . . ?
H2'A C2' H2'B 109.1 . . ?
C1' N2' C9' 124.98(14) . . ?
C1' N2' C3' 109.76(14) . . ?
C9' N2' C3' 123.69(14) . . ?
N2' C3' C2' 102.86(14) . . ?
N2' C3' H3'A 111.2 . . ?
C2' C3' H3'A 111.2 . . ?
N2' C3' H3'B 111.2 . . ?
C2' C3' H3'B 111.2 . . ?
H3'A C3' H3'B 109.1 . . ?
C6' C5' C4 119.44(16) . . ?
C6' C5' C8' 119.15(15) . . ?
C4 C5' C8' 121.32(15) . . ?
C7 C6' C5' 120.60(16) . . ?
C7 C6' H6' 119.7 . . ?
C5' C6' H6' 119.7 . . ?
N1' C8' C5' 112.90(14) . . ?
N1' C8' H8'A 109.0 . . ?
C5' C8' H8'A 109.0 . . ?
N1' C8' H8'B 109.0 . . ?
C5' C8' H8'B 109.0 . . ?
H8'A C8' H8'B 107.8 . . ?
C10' C9' C14' 121.76(16) . . ?
C10' C9' N2' 119.08(15) . . ?
C14' C9' N2' 119.11(15) . . ?
C11' C10' C9' 118.01(16) . . ?
C11' C10' C15' 120.92(16) . . ?
C9' C10' C15' 121.06(16) . . ?
C12' C11' C10' 121.98(17) . . ?
C12' C11' H11' 119.0 . . ?
C10' C11' H11' 119.0 . . ?
C11' C12' C13' 118.35(17) . . ?
C11' C12' C16' 121.27(18) . . ?
C13' C12' C16' 120.36(18) . . ?
C12' C13' C14' 122.03(16) . . ?
C12' C13' H13' 119.0 . . ?
C14' C13' H13' 119.0 . . ?
C13' C14' C9' 117.86(16) . . ?
C13' C14' C17' 120.20(15) . . ?
C9' C14' C17' 121.94(16) . . ?
C10' C15' H15D 109.5 . . ?
C10' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C10' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C12' C16' H16D 109.5 . . ?
C12' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C12' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C14' C17' H17D 109.5 . . ?
C14' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C14' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 N2 -163.89(15) . . . . ?
C2 N1 C1 N2 -1.7(2) . . . . ?
C9 N2 C1 N1 -175.74(15) . . . . ?
C3 N2 C1 N1 -2.1(2) . . . . ?
C1 N1 C2 C3 4.47(18) . . . . ?
C8 N1 C2 C3 167.14(15) . . . . ?
C1 N2 C3 C2 4.71(18) . . . . ?
C9 N2 C3 C2 178.37(15) . . . . ?
N1 C2 C3 N2 -5.23(17) . . . . ?
C5' C4 C5 C6 0.0(3) . . . . ?
C5' C4 C5 C8 178.27(15) . . . . ?
C4 C5 C6 C7 0.2(2) . . . . ?
C8 C5 C6 C7 -178.04(16) . . . . ?
C5 C6 C7 C6' -0.5(3) . . . . ?
C1 N1 C8 C5 -151.18(16) . . . . ?
C2 N1 C8 C5 48.6(2) . . . . ?
C4 C5 C8 N1 70.4(2) . . . . ?
C6 C5 C8 N1 -111.33(17) . . . . ?
C1 N2 C9 C14 -110.35(19) . . . . ?
C3 N2 C9 C14 76.9(2) . . . . ?
C1 N2 C9 C10 69.9(2) . . . . ?
C3 N2 C9 C10 -102.84(19) . . . . ?
C14 C9 C10 C11 3.0(3) . . . . ?
N2 C9 C10 C11 -177.18(15) . . . . ?
C14 C9 C10 C15 -176.91(17) . . . . ?
N2 C9 C10 C15 2.9(2) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C15 C10 C11 C12 -179.77(17) . . . . ?
C10 C11 C12 C13 -2.6(3) . . . . ?
C10 C11 C12 C16 175.81(17) . . . . ?
C11 C12 C13 C14 1.7(3) . . . . ?
C16 C12 C13 C14 -176.67(17) . . . . ?
C10 C9 C14 C13 -3.9(2) . . . . ?
N2 C9 C14 C13 176.36(14) . . . . ?
C10 C9 C14 C17 176.38(16) . . . . ?
N2 C9 C14 C17 -3.4(2) . . . . ?
C12 C13 C14 C9 1.4(2) . . . . ?
C12 C13 C14 C17 -178.82(16) . . . . ?
N2' C1' N1' C8' 179.58(15) . . . . ?
N2' C1' N1' C2' -1.0(2) . . . . ?
C1' N1' C2' C3' 3.48(19) . . . . ?
C8' N1' C2' C3' -177.04(15) . . . . ?
N1' C1' N2' C9' -168.30(15) . . . . ?
N1' C1' N2' C3' -2.2(2) . . . . ?
C1' N2' C3' C2' 4.15(19) . . . . ?
C9' N2' C3' C2' 170.48(15) . . . . ?
N1' C2' C3' N2' -4.35(18) . . . . ?
C5 C4 C5' C6' 0.0(3) . . . . ?
C5 C4 C5' C8' -176.62(16) . . . . ?
C6 C7 C6' C5' 0.5(3) . . . . ?
C4 C5' C6' C7 -0.3(3) . . . . ?
C8' C5' C6' C7 176.43(16) . . . . ?
C1' N1' C8' C5' 114.28(19) . . . . ?
C2' N1' C8' C5' -65.1(2) . . . . ?
C6' C5' C8' N1' 139.53(16) . . . . ?
C4 C5' C8' N1' -43.8(2) . . . . ?
C1' N2' C9' C10' -120.35(18) . . . . ?
C3' N2' C9' C10' 75.4(2) . . . . ?
C1' N2' C9' C14' 62.1(2) . . . . ?
C3' N2' C9' C14' -102.14(19) . . . . ?
C14' C9' C10' C11' 0.7(2) . . . . ?
N2' C9' C10' C11' -176.77(15) . . . . ?
C14' C9' C10' C15' -178.24(16) . . . . ?
N2' C9' C10' C15' 4.3(2) . . . . ?
C9' C10' C11' C12' -0.4(3) . . . . ?
C15' C10' C11' C12' 178.51(17) . . . . ?
C10' C11' C12' C13' 0.1(3) . . . . ?
C10' C11' C12' C16' -178.55(17) . . . . ?
C11' C12' C13' C14' 0.1(3) . . . . ?
C16' C12' C13' C14' 178.68(17) . . . . ?
C12' C13' C14' C9' 0.2(2) . . . . ?
C12' C13' C14' C17' 179.90(16) . . . . ?
C10' C9' C14' C13' -0.6(2) . . . . ?
N2' C9' C14' C13' 176.88(14) . . . . ?
C10' C9' C14' C17' 179.72(16) . . . . ?
N2' C9' C14' C17' -2.8(2) . . . . ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_mo_083AMS17_0m
_database_code_depnum_ccdc_archive 'CCDC 1851166'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H100 Ag2 N8, 2(F6 P), 5(C2 H3 N)'
_chemical_formula_sum            'C86 H115 Ag2 F12 N13 P2'
_chemical_formula_weight         1836.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   11.8752(2)
_cell_length_b                   12.8426(2)
_cell_length_c                   15.1054(2)
_cell_angle_alpha                94.7901(5)
_cell_angle_beta                 99.9807(5)
_cell_angle_gamma                100.9198(5)
_cell_volume                     2211.58(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9390
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.52

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             954
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.179
_exptl_absorpt_coefficient_mu    0.555
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7158
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ' SADABS-2016/2, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73017
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.780
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10113
_reflns_number_gt                9750
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.0236P)²+1.3216P] 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         10113
_refine_ls_number_parameters     572
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0512
_refine_ls_wR_factor_gt          0.0505
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.005
_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 0.11483(2) 0.29858(2) 0.66436(2) 0.01206(3) Uani 1 1 d . . . . .
P1 P 0.51575(3) 0.83488(3) 0.64449(3) 0.02217(7) Uani 1 1 d . . . . .
F1 F 0.46433(9) 0.73757(8) 0.56495(8) 0.0432(2) Uani 1 1 d . . . . .
F2 F 0.38596(8) 0.84568(8) 0.65264(7) 0.0375(2) Uani 1 1 d . . . . .
F3 F 0.51620(7) 0.91678(7) 0.57032(6) 0.02858(18) Uani 1 1 d . . . . .
F4 F 0.64634(7) 0.82453(7) 0.63539(7) 0.0323(2) Uani 1 1 d . . . . .
F5 F 0.51630(9) 0.75287(8) 0.71853(8) 0.0472(3) Uani 1 1 d . . . . .
F6 F 0.56873(8) 0.93246(7) 0.72282(6) 0.03131(19) Uani 1 1 d . . . . .
N1 N 0.14292(9) 0.76628(8) 0.43325(7) 0.01486(19) Uani 1 1 d . . . . .
N2 N 0.10474(8) 0.86902(8) 0.33074(7) 0.01339(19) Uani 1 1 d . . . . .
N3 N 0.92276(16) 0.71039(13) 0.87389(10) 0.0451(4) Uani 1 1 d . . . . .
N4 N 0.60646(14) 1.27691(14) 0.74759(12) 0.0456(4) Uani 1 1 d . . . . .
C1 C 0.05929(10) 0.78550(9) 0.36935(8) 0.0123(2) Uani 1 1 d . . . . .
C2 C 0.22977(10) 0.91348(10) 0.36887(9) 0.0175(2) Uani 1 1 d . . . . .
H2A H 0.241590 0.986770 0.400031 0.021 Uiso 1 1 calc R U . . .
H2B H 0.277672 0.914277 0.321331 0.021 Uiso 1 1 calc R U . . .
C3 C 0.25861(10) 0.83487(10) 0.43586(9) 0.0178(2) Uani 1 1 d . . . . .
H3A H 0.313523 0.792827 0.416081 0.021 Uiso 1 1 calc R U . . .
H3B H 0.292703 0.872395 0.497358 0.021 Uiso 1 1 calc R U . . .
C4 C 0.22293(10) 0.51322(10) 0.49990(8) 0.0153(2) Uani 1 1 d . . . . .
H4 H 0.223950 0.524814 0.563003 0.018 Uiso 1 1 calc R U . . .
C5 C 0.18084(10) 0.58343(10) 0.44311(8) 0.0151(2) Uani 1 1 d . . . . .
C6 C 0.18057(11) 0.56653(10) 0.35098(8) 0.0181(2) Uani 1 1 d . . . . .
H6 H 0.153227 0.614434 0.311887 0.022 Uiso 1 1 calc R U . . .
C7 C 0.22024(11) 0.47959(10) 0.31583(8) 0.0190(2) Uani 1 1 d . . . . .
H7 H 0.219249 0.468050 0.252730 0.023 Uiso 1 1 calc R U . . .
C8 C 0.13286(11) 0.67435(10) 0.48344(8) 0.0170(2) Uani 1 1 d . . . . .
H8A H 0.049468 0.647865 0.485212 0.020 Uiso 1 1 calc R U . . .
H8B H 0.175349 0.697110 0.546565 0.020 Uiso 1 1 calc R U . . .
C9 C 0.04370(10) 0.90963(9) 0.25501(8) 0.0137(2) Uani 1 1 d . . . . .
C10 C -0.01408(10) 0.99280(10) 0.27074(8) 0.0158(2) Uani 1 1 d . . . . .
C11 C -0.07306(12) 1.03011(10) 0.19560(9) 0.0201(2) Uani 1 1 d . . . . .
H11 H -0.113466 1.086159 0.204255 0.024 Uiso 1 1 calc R U . . .
C12 C -0.07328(12) 0.98628(11) 0.10855(9) 0.0231(3) Uani 1 1 d . . . . .
H12 H -0.114535 1.011864 0.058081 0.028 Uiso 1 1 calc R U . . .
C13 C -0.01359(12) 0.90525(11) 0.09473(9) 0.0220(3) Uani 1 1 d . . . . .
H13 H -0.014076 0.876166 0.034699 0.026 Uiso 1 1 calc R U . . .
C14 C 0.04717(11) 0.86578(10) 0.16766(8) 0.0171(2) Uani 1 1 d . . . . .
C15 C -0.01498(11) 1.04115(10) 0.36574(9) 0.0199(2) Uani 1 1 d . . . . .
H15 H 0.036685 1.007668 0.409222 0.024 Uiso 1 1 calc R U . . .
C16 C 0.03448(15) 1.16165(12) 0.37961(11) 0.0345(3) Uani 1 1 d . . . . .
H16A H 0.114021 1.175501 0.367357 0.052 Uiso 1 1 calc R U . . .
H16B H 0.036141 1.189937 0.442222 0.052 Uiso 1 1 calc R U . . .
H16C H -0.015036 1.196672 0.338117 0.052 Uiso 1 1 calc R U . . .
C17 C -0.13780(13) 1.01548(14) 0.38662(11) 0.0318(3) Uani 1 1 d . . . . .
H17A H -0.190669 1.046596 0.344340 0.048 Uiso 1 1 calc R U . . .
H17B H -0.136070 1.045539 0.448764 0.048 Uiso 1 1 calc R U . . .
H17C H -0.165509 0.937840 0.380158 0.048 Uiso 1 1 calc R U . . .
C18 C 0.11277(12) 0.77746(11) 0.15174(9) 0.0217(3) Uani 1 1 d . . . . .
H18 H 0.161531 0.770424 0.211066 0.026 Uiso 1 1 calc R U . . .
C19 C 0.19526(15) 0.80457(13) 0.08563(12) 0.0351(4) Uani 1 1 d . . . . .
H19A H 0.149262 0.805793 0.025372 0.053 Uiso 1 1 calc R U . . .
H19B H 0.243020 0.750434 0.082590 0.053 Uiso 1 1 calc R U . . .
H19C H 0.246263 0.874843 0.106634 0.053 Uiso 1 1 calc R U . . .
C20 C 0.02769(14) 0.67080(11) 0.11912(11) 0.0287(3) Uani 1 1 d . . . . .
H20A H -0.019430 0.674608 0.059877 0.043 Uiso 1 1 calc R U . . .
H20B H -0.023760 0.655344 0.162654 0.043 Uiso 1 1 calc R U . . .
H20C H 0.071656 0.613975 0.113878 0.043 Uiso 1 1 calc R U . . .
C21 C 0.78461(16) 0.84348(15) 0.85061(12) 0.0418(4) Uani 1 1 d . . . . .
H21A H 0.813727 0.896206 0.812229 0.063 Uiso 1 1 calc R U . . .
H21B H 0.782075 0.880044 0.909607 0.063 Uiso 1 1 calc R U . . .
H21C H 0.705841 0.804726 0.821530 0.063 Uiso 1 1 calc R U . . .
C22 C 0.86187(15) 0.76871(13) 0.86313(10) 0.0328(3) Uani 1 1 d . . . . .
C23 C 0.43943(16) 1.13683(14) 0.64498(14) 0.0424(4) Uani 1 1 d . . . . .
H23A H 0.457519 1.127558 0.584295 0.064 Uiso 1 1 calc R U . . .
H23B H 0.366071 1.162071 0.641334 0.064 Uiso 1 1 calc R U . . .
H23C H 0.431370 1.068337 0.669903 0.064 Uiso 1 1 calc R U . . .
C24 C 0.53329(15) 1.21465(13) 0.70340(12) 0.0327(3) Uani 1 1 d . . . . .
C25 C 0.5270(7) 0.9803(5) -0.0713(6) 0.073(2) Uani 0.401(4) 1 d D U P A -1
H25A H 0.548829 1.043481 -0.101666 0.088 Uiso 0.401(4) 1 calc R U P A -1
H25B H 0.499755 0.917067 -0.116465 0.088 Uiso 0.401(4) 1 calc R U P A -1
H25C H 0.595092 0.970743 -0.028234 0.088 Uiso 0.401(4) 1 calc R U P A -1
C26 C 0.4346(5) 0.9943(4) -0.0234(4) 0.0404(12) Uani 0.401(4) 1 d D U P A -1
N5 N 0.3599(8) 1.0093(6) 0.0083(6) 0.060(2) Uani 0.401(4) 1 d D U P A -1
C25A C 0.450(2) 0.9725(15) -0.1426(16) 0.048(4) Uani 0.099(4) 1 d D U P A -2
H25D H 0.397019 0.973179 -0.199883 0.073 Uiso 0.099(4) 1 calc R U P A -2
H25E H 0.477488 0.905115 -0.143510 0.073 Uiso 0.099(4) 1 calc R U P A -2
H25F H 0.517210 1.032372 -0.134711 0.073 Uiso 0.099(4) 1 calc R U P A -2
C26A C 0.389(2) 0.9825(17) -0.0683(17) 0.047(3) Uani 0.099(4) 1 d D U P A -2
N5A N 0.340(3) 0.977(3) -0.011(2) 0.054(5) Uani 0.099(4) 1 d D U P A -2
C1' C 0.28824(10) 0.38466(9) 0.68469(8) 0.0134(2) Uani 1 1 d . . . . .
N1' N 0.35102(9) 0.39289(8) 0.61968(7) 0.01439(19) Uani 1 1 d . . . . .
C2' C 0.46869(10) 0.49917(10) 0.74855(9) 0.0176(2) Uani 1 1 d . . . . .
H2'A H 0.531636 0.472358 0.785960 0.021 Uiso 1 1 calc R U . . .
H2'B H 0.480757 0.577392 0.764314 0.021 Uiso 1 1 calc R U . . .
N2' N 0.35143(9) 0.44382(8) 0.76015(7) 0.01497(19) Uani 1 1 d . . . . .
C3' C 0.46373(10) 0.46994(10) 0.64729(9) 0.0181(2) Uani 1 1 d . . . . .
H3'A H 0.464535 0.533447 0.614307 0.022 Uiso 1 1 calc R U . . .
H3'B H 0.529792 0.436712 0.636939 0.022 Uiso 1 1 calc R U . . .
C5' C 0.26343(10) 0.42648(9) 0.46531(8) 0.0143(2) Uani 1 1 d . . . . .
C6' C 0.26119(11) 0.40978(10) 0.37243(8) 0.0168(2) Uani 1 1 d . . . . .
H6' H 0.287801 0.350408 0.347982 0.020 Uiso 1 1 calc R U . . .
C8' C 0.30819(11) 0.34820(10) 0.52568(8) 0.0164(2) Uani 1 1 d . . . . .
H8'A H 0.244191 0.285406 0.522769 0.020 Uiso 1 1 calc R U . . .
H8'B H 0.372106 0.322962 0.501792 0.020 Uiso 1 1 calc R U . . .
C9' C 0.31043(10) 0.46072(10) 0.84337(8) 0.0155(2) Uani 1 1 d . . . . .
C10' C 0.24759(11) 0.54152(10) 0.85311(8) 0.0178(2) Uani 1 1 d . . . . .
C11' C 0.20610(12) 0.55480(11) 0.93366(9) 0.0224(3) Uani 1 1 d . . . . .
H11' H 0.160447 0.606972 0.941296 0.027 Uiso 1 1 calc R U . . .
C12' C 0.23078(13) 0.49280(12) 1.00245(9) 0.0255(3) Uani 1 1 d . . . . .
H12' H 0.202544 0.503193 1.056955 0.031 Uiso 1 1 calc R U . . .
C13' C 0.29647(13) 0.41567(11) 0.99215(9) 0.0236(3) Uani 1 1 d . . . . .
H13' H 0.313854 0.374545 1.040231 0.028 Uiso 1 1 calc R U . . .
C14' C 0.33738(11) 0.39756(10) 0.91235(9) 0.0179(2) Uani 1 1 d . . . . .
C15' C 0.22315(12) 0.61293(11) 0.77973(9) 0.0205(3) Uani 1 1 d . . . . .
H15' H 0.273513 0.602297 0.734507 0.025 Uiso 1 1 calc R U . . .
C16' C 0.09534(13) 0.58031(12) 0.73062(10) 0.0272(3) Uani 1 1 d . . . . .
H16D H 0.081494 0.625214 0.682143 0.041 Uiso 1 1 calc R U . . .
H16E H 0.044066 0.589598 0.773698 0.041 Uiso 1 1 calc R U . . .
H16F H 0.078695 0.505256 0.704582 0.041 Uiso 1 1 calc R U . . .
C17' C 0.25345(14) 0.73125(12) 0.81767(11) 0.0306(3) Uani 1 1 d . . . . .
H17D H 0.245329 0.774925 0.767670 0.046 Uiso 1 1 calc R U . . .
H17E H 0.334150 0.749539 0.851575 0.046 Uiso 1 1 calc R U . . .
H17F H 0.200260 0.745035 0.858060 0.046 Uiso 1 1 calc R U . . .
C18' C 0.40445(12) 0.30969(10) 0.89903(9) 0.0206(3) Uani 1 1 d . . . . .
H18' H 0.452348 0.328670 0.852162 0.025 Uiso 1 1 calc R U . . .
C19' C 0.48782(13) 0.29802(12) 0.98486(11) 0.0317(3) Uani 1 1 d . . . . .
H19D H 0.535432 0.246674 0.970633 0.047 Uiso 1 1 calc R U . . .
H19E H 0.442671 0.272419 1.030101 0.047 Uiso 1 1 calc R U . . .
H19F H 0.538909 0.367469 1.008970 0.047 Uiso 1 1 calc R U . . .
C20' C 0.31975(15) 0.20375(12) 0.86283(12) 0.0353(4) Uani 1 1 d . . . . .
H20D H 0.268034 0.212127 0.807016 0.053 Uiso 1 1 calc R U . . .
H20E H 0.272883 0.182148 0.908142 0.053 Uiso 1 1 calc R U . . .
H20F H 0.363951 0.148935 0.850102 0.053 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 C1 2.0971(12) 2_566 ?
Ag1 C1' 2.1020(12) . ?
P1 F2 1.5980(9) . ?
P1 F5 1.5990(10) . ?
P1 F3 1.5995(9) . ?
P1 F6 1.6006(9) . ?
P1 F1 1.6074(10) . ?
P1 F4 1.6095(9) . ?
N1 C1 1.3340(15) . ?
N1 C8 1.4527(15) . ?
N1 C3 1.4770(15) . ?
N2 C1 1.3327(15) . ?
N2 C9 1.4357(15) . ?
N2 C2 1.4798(15) . ?
N3 C22 1.138(2) . ?
N4 C24 1.134(2) . ?
C2 C3 1.5304(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5' 1.3922(17) . ?
C4 C5 1.3964(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.3899(17) . ?
C5 C8 1.5207(16) . ?
C6 C7 1.3920(18) . ?
C6 H6 0.9500 . ?
C7 C6' 1.3857(18) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.4000(17) . ?
C9 C14 1.4013(16) . ?
C10 C11 1.3967(17) . ?
C10 C15 1.5179(17) . ?
C11 C12 1.3858(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3955(18) . ?
C13 H13 0.9500 . ?
C14 C18 1.5183(17) . ?
C15 C17 1.5264(19) . ?
C15 C16 1.531(2) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.5266(19) . ?
C18 C19 1.5316(19) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.450(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.452(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C26 1.445(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N5 1.118(7) . ?
C25A C26A 1.449(10) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A N5A 1.115(10) . ?
C1' N1' 1.3313(15) . ?
C1' N2' 1.3351(15) . ?
N1' C8' 1.4516(15) . ?
N1' C3' 1.4767(15) . ?
C2' N2' 1.4851(15) . ?
C2' C3' 1.5325(18) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
N2' C9' 1.4392(15) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C5' C6' 1.3962(17) . ?
C5' C8' 1.5206(16) . ?
C6' H6' 0.9500 . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C9' C10' 1.4005(17) . ?
C9' C14' 1.4035(17) . ?
C10' C11' 1.3990(18) . ?
C10' C15' 1.5207(17) . ?
C11' C12' 1.386(2) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.387(2) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.3935(18) . ?
C13' H13' 0.9500 . ?
C14' C18' 1.5187(17) . ?
C15' C17' 1.5306(19) . ?
C15' C16' 1.5318(19) . ?
C15' H15' 1.0000 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' C19' 1.5255(19) . ?
C18' C20' 1.526(2) . ?
C18' H18' 1.0000 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C1' 174.41(4) 2_566 . ?
F2 P1 F5 90.66(6) . . ?
F2 P1 F3 89.79(5) . . ?
F5 P1 F3 179.55(6) . . ?
F2 P1 F6 90.55(5) . . ?
F5 P1 F6 90.11(6) . . ?
F3 P1 F6 89.91(5) . . ?
F2 P1 F1 90.23(6) . . ?
F5 P1 F1 90.47(6) . . ?
F3 P1 F1 89.50(6) . . ?
F6 P1 F1 179.02(6) . . ?
F2 P1 F4 179.45(6) . . ?
F5 P1 F4 89.87(5) . . ?
F3 P1 F4 89.68(5) . . ?
F6 P1 F4 89.58(5) . . ?
F1 P1 F4 89.63(5) . . ?
C1 N1 C8 125.36(10) . . ?
C1 N1 C3 113.22(10) . . ?
C8 N1 C3 120.18(10) . . ?
C1 N2 C9 124.76(10) . . ?
C1 N2 C2 113.62(10) . . ?
C9 N2 C2 121.48(10) . . ?
N2 C1 N1 108.25(10) . . ?
N2 C1 Ag1 125.30(8) . 2_566 ?
N1 C1 Ag1 126.45(9) . 2_566 ?
N2 C2 C3 101.91(9) . . ?
N2 C2 H2A 111.4 . . ?
C3 C2 H2A 111.4 . . ?
N2 C2 H2B 111.4 . . ?
C3 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
N1 C3 C2 102.46(9) . . ?
N1 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
N1 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C5' C4 C5 120.91(11) . . ?
C5' C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 119.23(11) . . ?
C6 C5 C8 121.76(11) . . ?
C4 C5 C8 118.98(11) . . ?
C5 C6 C7 120.17(11) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6' C7 C6 120.32(11) . . ?
C6' C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
N1 C8 C5 113.36(10) . . ?
N1 C8 H8A 108.9 . . ?
C5 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C5 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C14 122.51(11) . . ?
C10 C9 N2 119.27(10) . . ?
C14 C9 N2 118.20(11) . . ?
C11 C10 C9 117.81(11) . . ?
C11 C10 C15 120.22(11) . . ?
C9 C10 C15 121.96(11) . . ?
C12 C11 C10 120.74(12) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.34(12) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 121.00(12) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 117.55(12) . . ?
C13 C14 C18 120.57(11) . . ?
C9 C14 C18 121.88(11) . . ?
C10 C15 C17 110.75(11) . . ?
C10 C15 C16 111.38(11) . . ?
C17 C15 C16 111.35(12) . . ?
C10 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C20 110.73(11) . . ?
C14 C18 C19 111.58(12) . . ?
C20 C18 C19 111.18(12) . . ?
C14 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C21 179.29(17) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C23 178.49(19) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 C25 174.6(8) . . ?
C26A C25A H25D 109.5 . . ?
C26A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C26A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N5A C26A C25A 171(3) . . ?
N1' C1' N2' 108.68(10) . . ?
N1' C1' Ag1 123.68(9) . . ?
N2' C1' Ag1 127.55(9) . . ?
C1' N1' C8' 124.98(10) . . ?
C1' N1' C3' 113.30(10) . . ?
C8' N1' C3' 120.77(10) . . ?
N2' C2' C3' 102.14(9) . . ?
N2' C2' H2'A 111.3 . . ?
C3' C2' H2'A 111.3 . . ?
N2' C2' H2'B 111.3 . . ?
C3' C2' H2'B 111.3 . . ?
H2'A C2' H2'B 109.2 . . ?
C1' N2' C9' 125.07(10) . . ?
C1' N2' C2' 113.01(10) . . ?
C9' N2' C2' 121.77(10) . . ?
N1' C3' C2' 102.33(9) . . ?
N1' C3' H3'A 111.3 . . ?
C2' C3' H3'A 111.3 . . ?
N1' C3' H3'B 111.3 . . ?
C2' C3' H3'B 111.3 . . ?
H3'A C3' H3'B 109.2 . . ?
C4 C5' C6' 119.17(11) . . ?
C4 C5' C8' 121.81(11) . . ?
C6' C5' C8' 119.01(11) . . ?
C7 C6' C5' 120.18(11) . . ?
C7 C6' H6' 119.9 . . ?
C5' C6' H6' 119.9 . . ?
N1' C8' C5' 113.83(10) . . ?
N1' C8' H8'A 108.8 . . ?
C5' C8' H8'A 108.8 . . ?
N1' C8' H8'B 108.8 . . ?
C5' C8' H8'B 108.8 . . ?
H8'A C8' H8'B 107.7 . . ?
C10' C9' C14' 122.59(11) . . ?
C10' C9' N2' 118.55(11) . . ?
C14' C9' N2' 118.85(11) . . ?
C11' C10' C9' 117.57(12) . . ?
C11' C10' C15' 120.04(11) . . ?
C9' C10' C15' 122.39(11) . . ?
C12' C11' C10' 120.82(12) . . ?
C12' C11' H11' 119.6 . . ?
C10' C11' H11' 119.6 . . ?
C11' C12' C13' 120.36(13) . . ?
C11' C12' H12' 119.8 . . ?
C13' C12' H12' 119.8 . . ?
C12' C13' C14' 121.01(12) . . ?
C12' C13' H13' 119.5 . . ?
C14' C13' H13' 119.5 . . ?
C13' C14' C9' 117.57(12) . . ?
C13' C14' C18' 121.21(12) . . ?
C9' C14' C18' 121.17(11) . . ?
C10' C15' C17' 111.94(11) . . ?
C10' C15' C16' 110.31(11) . . ?
C17' C15' C16' 110.76(11) . . ?
C10' C15' H15' 107.9 . . ?
C17' C15' H15' 107.9 . . ?
C16' C15' H15' 107.9 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C14' C18' C19' 113.02(11) . . ?
C14' C18' C20' 110.21(11) . . ?
C19' C18' C20' 110.46(12) . . ?
C14' C18' H18' 107.6 . . ?
C19' C18' H18' 107.6 . . ?
C20' C18' H18' 107.6 . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18' C20' H20D 109.5 . . ?
C18' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N2 C1 N1 175.82(10) . . . . ?
C2 N2 C1 N1 0.12(13) . . . . ?
C9 N2 C1 Ag1 -5.03(16) . . . 2_566 ?
C2 N2 C1 Ag1 179.27(8) . . . 2_566 ?
C8 N1 C1 N2 -172.18(10) . . . . ?
C3 N1 C1 N2 -5.00(14) . . . . ?
C8 N1 C1 Ag1 8.68(17) . . . 2_566 ?
C3 N1 C1 Ag1 175.86(8) . . . 2_566 ?
C1 N2 C2 C3 4.35(13) . . . . ?
C9 N2 C2 C3 -171.50(10) . . . . ?
C1 N1 C3 C2 7.44(13) . . . . ?
C8 N1 C3 C2 175.36(10) . . . . ?
N2 C2 C3 N1 -6.49(12) . . . . ?
C5' C4 C5 C6 -0.56(18) . . . . ?
C5' C4 C5 C8 177.48(11) . . . . ?
C4 C5 C6 C7 0.96(18) . . . . ?
C8 C5 C6 C7 -177.03(12) . . . . ?
C5 C6 C7 C6' -0.54(19) . . . . ?
C1 N1 C8 C5 95.22(14) . . . . ?
C3 N1 C8 C5 -71.13(14) . . . . ?
C6 C5 C8 N1 -29.09(16) . . . . ?
C4 C5 C8 N1 152.92(11) . . . . ?
C1 N2 C9 C10 93.70(14) . . . . ?
C2 N2 C9 C10 -90.92(14) . . . . ?
C1 N2 C9 C14 -87.97(14) . . . . ?
C2 N2 C9 C14 87.41(14) . . . . ?
C14 C9 C10 C11 2.03(18) . . . . ?
N2 C9 C10 C11 -179.71(11) . . . . ?
C14 C9 C10 C15 -178.68(11) . . . . ?
N2 C9 C10 C15 -0.43(17) . . . . ?
C9 C10 C11 C12 -0.42(19) . . . . ?
C15 C10 C11 C12 -179.72(12) . . . . ?
C10 C11 C12 C13 -0.7(2) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C12 C13 C14 C9 1.17(19) . . . . ?
C12 C13 C14 C18 -179.67(12) . . . . ?
C10 C9 C14 C13 -2.40(18) . . . . ?
N2 C9 C14 C13 179.33(11) . . . . ?
C10 C9 C14 C18 178.45(11) . . . . ?
N2 C9 C14 C18 0.17(17) . . . . ?
C11 C10 C15 C17 66.68(16) . . . . ?
C9 C10 C15 C17 -112.59(14) . . . . ?
C11 C10 C15 C16 -57.82(16) . . . . ?
C9 C10 C15 C16 122.91(13) . . . . ?
C13 C14 C18 C20 -72.67(16) . . . . ?
C9 C14 C18 C20 106.46(14) . . . . ?
C13 C14 C18 C19 51.74(17) . . . . ?
C9 C14 C18 C19 -129.12(13) . . . . ?
N2' C1' N1' C8' -173.90(10) . . . . ?
Ag1 C1' N1' C8' 2.74(16) . . . . ?
N2' C1' N1' C3' -5.00(14) . . . . ?
Ag1 C1' N1' C3' 171.65(8) . . . . ?
N1' C1' N2' C9' 175.73(11) . . . . ?
Ag1 C1' N2' C9' -0.75(17) . . . . ?
N1' C1' N2' C2' 0.16(14) . . . . ?
Ag1 C1' N2' C2' -176.32(8) . . . . ?
C3' C2' N2' C1' 4.28(13) . . . . ?
C3' C2' N2' C9' -171.45(10) . . . . ?
C1' N1' C3' C2' 7.38(13) . . . . ?
C8' N1' C3' C2' 176.81(10) . . . . ?
N2' C2' C3' N1' -6.42(12) . . . . ?
C5 C4 C5' C6' -0.26(18) . . . . ?
C5 C4 C5' C8' -179.20(11) . . . . ?
C6 C7 C6' C5' -0.30(19) . . . . ?
C4 C5' C6' C7 0.69(18) . . . . ?
C8' C5' C6' C7 179.66(11) . . . . ?
C1' N1' C8' C5' 94.66(14) . . . . ?
C3' N1' C8' C5' -73.47(14) . . . . ?
C4 C5' C8' N1' -24.72(16) . . . . ?
C6' C5' C8' N1' 156.33(11) . . . . ?
C1' N2' C9' C10' -84.14(15) . . . . ?
C2' N2' C9' C10' 91.06(14) . . . . ?
C1' N2' C9' C14' 97.44(14) . . . . ?
C2' N2' C9' C14' -87.36(14) . . . . ?
C14' C9' C10' C11' -3.18(19) . . . . ?
N2' C9' C10' C11' 178.46(11) . . . . ?
C14' C9' C10' C15' 177.28(12) . . . . ?
N2' C9' C10' C15' -1.08(18) . . . . ?
C9' C10' C11' C12' 2.6(2) . . . . ?
C15' C10' C11' C12' -177.88(13) . . . . ?
C10' C11' C12' C13' -0.5(2) . . . . ?
C11' C12' C13' C14' -1.0(2) . . . . ?
C12' C13' C14' C9' 0.5(2) . . . . ?
C12' C13' C14' C18' -177.08(13) . . . . ?
C10' C9' C14' C13' 1.67(19) . . . . ?
N2' C9' C14' C13' -179.97(11) . . . . ?
C10' C9' C14' C18' 179.25(12) . . . . ?
N2' C9' C14' C18' -2.39(17) . . . . ?
C11' C10' C15' C17' 49.34(17) . . . . ?
C9' C10' C15' C17' -131.13(13) . . . . ?
C11' C10' C15' C16' -74.47(15) . . . . ?
C9' C10' C15' C16' 105.06(14) . . . . ?
C13' C14' C18' C19' -38.33(18) . . . . ?
C9' C14' C18' C19' 144.18(13) . . . . ?
C13' C14' C18' C20' 85.81(16) . . . . ?
C9' C14' C18' C20' -91.68(15) . . . . ?

_refine_diff_density_max         0.477
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_twin5
_database_code_depnum_ccdc_archive 'CCDC 1851165'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H52 N4, 2(Br), 2.843(H2 O)'
_chemical_formula_sum            'C38 H57.70 Br2 N4 O2.84'
_chemical_formula_weight         775.89

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   9.2559(2)
_cell_length_b                   10.8530(2)
_cell_length_c                   20.0395(5)
_cell_angle_alpha                98.4942(11)
_cell_angle_beta                 90.4235(10)
_cell_angle_gamma                101.4568(9)
_cell_volume                     1949.90(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.53

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             813
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.117
_shelx_estimated_absorpt_T_min   0.601
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.649422
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_process_details   'SADABS-2012/1, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8891
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.937
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8891
_reflns_number_gt                8208
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+2.6352P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8891
_refine_ls_number_parameters     565
_refine_ls_number_restraints     563
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1086
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.102
_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
Br1 Br 0.13292(4) 0.59293(3) 0.76681(2) 0.03107(9) Uani 1 1 d . . . . .
Br2 Br 0.69427(5) 0.97377(5) 0.61945(7) 0.02700(19) Uani 0.843(4) 1 d D . P A 1
O3 O 0.8316(5) 1.0699(5) 0.7723(2) 0.0681(13) Uani 0.843(4) 1 d D . P A 1
H3C H 0.929(2) 1.085(7) 0.768(3) 0.082 Uiso 0.843(4) 1 d D U P A 1
H3D H 0.793(6) 1.052(7) 0.7312(16) 0.082 Uiso 0.843(4) 1 d D U P A 1
Br2A Br 0.6944(3) 0.9675(3) 0.6441(3) 0.02700(19) Uani 0.157(4) 1 d D . P A 2
O1 O 0.4701(4) 0.5532(4) 0.7271(3) 0.0811(14) Uani 1 1 d D . . . .
H1A H 0.388(3) 0.570(5) 0.740(3) 0.097 Uiso 1 1 d D U . . .
H1B H 0.534(5) 0.623(4) 0.732(4) 0.097 Uiso 1 1 d D U . . .
O2 O 0.6953(5) 0.7822(3) 0.7341(2) 0.0621(9) Uani 1 1 d D . . . .
H2C H 0.744(7) 0.830(5) 0.769(2) 0.075 Uiso 0.843(4) 1 d D U P A 1
H2D H 0.675(6) 0.831(5) 0.706(2) 0.075 Uiso 0.843(4) 1 d D U P A 1
H2E H 0.645(7) 0.823(4) 0.761(4) 0.075 Uiso 0.157(4) 1 d D U P A 2
H2F H 0.72(4) 0.82(2) 0.699(10) 0.075 Uiso 0.157(4) 1 d D U P A 2
N1 N 0.7448(3) 0.3443(2) 0.73276(12) 0.0193(5) Uani 1 1 d . . . . .
N2 N 0.7089(3) 0.3800(2) 0.84143(12) 0.0195(5) Uani 1 1 d . . . . .
C1 C 0.8041(3) 0.3880(3) 0.79306(14) 0.0184(5) Uani 1 1 d . . . . .
H1 H 0.906378 0.422487 0.801251 0.022 Uiso 1 1 calc R U . . .
C2 C 0.5852(3) 0.2920(3) 0.73611(16) 0.0249(6) Uani 1 1 d . . . . .
H2A H 0.562143 0.198596 0.722247 0.030 Uiso 1 1 calc R U . . .
H2B H 0.525905 0.331720 0.707421 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5581(3) 0.3285(3) 0.81185(15) 0.0247(6) Uani 1 1 d . . . . .
H3A H 0.496066 0.393487 0.818707 0.030 Uiso 1 1 calc R U . . .
H3B H 0.510020 0.253089 0.831731 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7291(3) 0.3359(3) 0.55357(14) 0.0162(5) Uani 1 1 d . . . . .
H4 H 0.727758 0.247376 0.543372 0.019 Uiso 1 1 calc R U . . .
C5 C 0.7724(3) 0.4000(3) 0.61801(14) 0.0156(5) Uani 1 1 d . . . . .
C6 C 0.7703(3) 0.5290(3) 0.63343(14) 0.0179(5) Uani 1 1 d . . . . .
H6 H 0.798044 0.572823 0.677697 0.021 Uiso 1 1 calc R U . . .
C7 C 0.7277(3) 0.5937(3) 0.58444(15) 0.0200(6) Uani 1 1 d . . . . .
H7 H 0.725571 0.681528 0.595173 0.024 Uiso 1 1 calc R U . . .
C8 C 0.8251(3) 0.3305(3) 0.67058(14) 0.0198(6) Uani 1 1 d . . . . .
H8A H 0.812171 0.239094 0.652052 0.024 Uiso 1 1 calc R U . . .
H8B H 0.931576 0.364230 0.680903 0.024 Uiso 1 1 calc R U . . .
C9 C 0.7418(3) 0.4214(2) 0.91228(14) 0.0189(5) Uani 1 1 d D . . . .
C10 C 0.7661(11) 0.3344(5) 0.9541(3) 0.0204(10) Uani 0.785(8) 1 d D U P B 1
C11 C 0.8005(9) 0.3809(5) 1.0226(3) 0.0269(12) Uani 0.785(8) 1 d D U P B 1
H11 H 0.818199 0.324556 1.052318 0.032 Uiso 0.785(8) 1 calc R U P B 1
C12 C 0.8087(8) 0.5076(5) 1.0470(3) 0.0320(12) Uani 0.785(8) 1 d D U P B 1
H12 H 0.832908 0.538091 1.093489 0.038 Uiso 0.785(8) 1 calc R U P B 1
C13 C 0.7822(8) 0.5907(5) 1.0048(3) 0.0308(12) Uani 0.785(8) 1 d D U P B 1
H13 H 0.787682 0.677589 1.022882 0.037 Uiso 0.785(8) 1 calc R U P B 1
C14 C 0.7474(9) 0.5501(4) 0.9361(3) 0.0230(11) Uani 0.785(8) 1 d D U P B 1
C15 C 0.7499(6) 0.1935(5) 0.9274(3) 0.0237(11) Uani 0.785(8) 1 d D U P B 1
H15 H 0.727184 0.180571 0.877667 0.028 Uiso 0.785(8) 1 calc R U P B 1
C16 C 0.6233(6) 0.1138(5) 0.9600(3) 0.0314(11) Uani 0.785(8) 1 d D U P B 1
H16A H 0.531069 0.140615 0.950696 0.047 Uiso 0.785(8) 1 calc R U P B 1
H16B H 0.642826 0.125820 1.008929 0.047 Uiso 0.785(8) 1 calc R U P B 1
H16C H 0.614569 0.023795 0.941436 0.047 Uiso 0.785(8) 1 calc R U P B 1
C17 C 0.8944(6) 0.1485(5) 0.9387(3) 0.0400(13) Uani 0.785(8) 1 d D U P B 1
H17A H 0.884423 0.059803 0.917376 0.060 Uiso 0.785(8) 1 calc R U P B 1
H17B H 0.915434 0.155217 0.987211 0.060 Uiso 0.785(8) 1 calc R U P B 1
H17C H 0.975412 0.201909 0.918595 0.060 Uiso 0.785(8) 1 calc R U P B 1
C18 C 0.7179(7) 0.6444(5) 0.8908(3) 0.0301(11) Uani 0.785(8) 1 d D U P B 1
H18 H 0.698264 0.598244 0.843617 0.036 Uiso 0.785(8) 1 calc R U P B 1
C19 C 0.8513(9) 0.7523(7) 0.8910(5) 0.0465(18) Uani 0.785(8) 1 d D U P B 1
H19A H 0.937723 0.717030 0.876778 0.070 Uiso 0.785(8) 1 calc R U P B 1
H19B H 0.870485 0.800382 0.936693 0.070 Uiso 0.785(8) 1 calc R U P B 1
H19C H 0.831624 0.808980 0.859784 0.070 Uiso 0.785(8) 1 calc R U P B 1
C20 C 0.5790(8) 0.6940(8) 0.9140(5) 0.065(2) Uani 0.785(8) 1 d D U P B 1
H20A H 0.553696 0.747999 0.882390 0.098 Uiso 0.785(8) 1 calc R U P B 1
H20B H 0.598097 0.743821 0.959236 0.098 Uiso 0.785(8) 1 calc R U P B 1
H20C H 0.496811 0.621950 0.915066 0.098 Uiso 0.785(8) 1 calc R U P B 1
C10A C 0.762(4) 0.3188(15) 0.9441(10) 0.023(2) Uani 0.215(8) 1 d D U P B 2
C11A C 0.805(4) 0.349(2) 1.0118(11) 0.027(3) Uani 0.215(8) 1 d D U P B 2
H11A H 0.832219 0.285877 1.034206 0.032 Uiso 0.215(8) 1 calc R U P B 2
C12A C 0.809(3) 0.468(2) 1.0479(10) 0.028(2) Uani 0.215(8) 1 d D U P B 2
H12A H 0.839849 0.484529 1.094261 0.033 Uiso 0.215(8) 1 calc R U P B 2
C13A C 0.769(3) 0.5637(19) 1.0176(10) 0.029(2) Uani 0.215(8) 1 d D U P B 2
H13A H 0.765479 0.643616 1.043515 0.035 Uiso 0.215(8) 1 calc R U P B 2
C14A C 0.735(4) 0.5410(13) 0.9484(9) 0.029(3) Uani 0.215(8) 1 d D U P B 2
C15A C 0.752(2) 0.1834(17) 0.9073(10) 0.024(3) Uani 0.215(8) 1 d D U P B 2
H15A H 0.688091 0.172339 0.865642 0.029 Uiso 0.215(8) 1 calc R U P B 2
C16A C 0.685(2) 0.0828(17) 0.9495(9) 0.034(3) Uani 0.215(8) 1 d D U P B 2
H16D H 0.672180 -0.001651 0.922263 0.051 Uiso 0.215(8) 1 calc R U P B 2
H16E H 0.588635 0.098023 0.964678 0.051 Uiso 0.215(8) 1 calc R U P B 2
H16F H 0.750152 0.087105 0.988890 0.051 Uiso 0.215(8) 1 calc R U P B 2
C17A C 0.9037(19) 0.1592(17) 0.8854(11) 0.042(4) Uani 0.215(8) 1 d D U P B 2
H17D H 0.892072 0.074158 0.858984 0.063 Uiso 0.215(8) 1 calc R U P B 2
H17E H 0.967388 0.164997 0.925529 0.063 Uiso 0.215(8) 1 calc R U P B 2
H17F H 0.948459 0.223074 0.857837 0.063 Uiso 0.215(8) 1 calc R U P B 2
C18A C 0.688(2) 0.639(2) 0.9100(11) 0.034(3) Uani 0.215(8) 1 d D U P B 2
H18A H 0.628957 0.591893 0.868838 0.041 Uiso 0.215(8) 1 calc R U P B 2
C19A C 0.818(3) 0.726(3) 0.8868(18) 0.043(5) Uani 0.215(8) 1 d D U P B 2
H19D H 0.867236 0.677967 0.851953 0.064 Uiso 0.215(8) 1 calc R U P B 2
H19E H 0.887246 0.762733 0.925135 0.064 Uiso 0.215(8) 1 calc R U P B 2
H19F H 0.784634 0.794683 0.868088 0.064 Uiso 0.215(8) 1 calc R U P B 2
C20A C 0.586(2) 0.714(2) 0.9534(14) 0.048(4) Uani 0.215(8) 1 d D U P B 2
H20D H 0.544019 0.766219 0.925686 0.072 Uiso 0.215(8) 1 calc R U P B 2
H20E H 0.643933 0.768931 0.991611 0.072 Uiso 0.215(8) 1 calc R U P B 2
H20F H 0.506656 0.653873 0.970217 0.072 Uiso 0.215(8) 1 calc R U P B 2
N1' N 0.7365(3) 0.2513(2) 0.40524(12) 0.0169(5) Uani 1 1 d . . . . .
N2' N 0.8027(2) 0.0919(2) 0.34069(12) 0.0152(4) Uani 1 1 d . . . . .
C1' C 0.6950(3) 0.1361(3) 0.37128(13) 0.0157(5) Uani 1 1 d . . . . .
H1' H 0.596248 0.089480 0.369144 0.019 Uiso 1 1 calc R U . . .
C2' C 0.8946(3) 0.3008(3) 0.39657(15) 0.0192(6) Uani 1 1 d . . . . .
H2'A H 0.949266 0.326214 0.440690 0.023 Uiso 1 1 calc R U . . .
H2'B H 0.908937 0.374503 0.371809 0.023 Uiso 1 1 calc R U . . .
C3' C 0.9436(3) 0.1863(3) 0.35512(14) 0.0170(5) Uani 1 1 d . . . . .
H3'A H 0.989143 0.209006 0.312892 0.020 Uiso 1 1 calc R U . . .
H3'B H 1.014583 0.153581 0.381487 0.020 Uiso 1 1 calc R U . . .
C5' C 0.6874(3) 0.4003(3) 0.50370(14) 0.0155(5) Uani 1 1 d . . . . .
C6' C 0.6881(3) 0.5298(3) 0.51953(15) 0.0181(5) Uani 1 1 d . . . . .
H6' H 0.661358 0.574756 0.485706 0.022 Uiso 1 1 calc R U . . .
C8' C 0.6356(3) 0.3319(3) 0.43389(14) 0.0193(6) Uani 1 1 d . . . . .
H8'A H 0.536230 0.278506 0.436147 0.023 Uiso 1 1 calc R U . . .
H8'B H 0.627816 0.395202 0.403901 0.023 Uiso 1 1 calc R U . . .
C9' C 0.7957(3) -0.0339(2) 0.30472(14) 0.0148(5) Uani 1 1 d . . . . .
C10' C 0.8045(3) -0.1333(3) 0.34065(14) 0.0167(5) Uani 1 1 d . . . . .
C11' C 0.8055(3) -0.2522(3) 0.30331(16) 0.0206(6) Uani 1 1 d . . . . .
H11' H 0.809553 -0.322032 0.326320 0.025 Uiso 1 1 calc R U . . .
C12' C 0.8008(3) -0.2705(3) 0.23369(16) 0.0204(6) Uani 1 1 d . . . . .
H12' H 0.805893 -0.351352 0.209205 0.024 Uiso 1 1 calc R U . . .
C13' C 0.7886(3) -0.1705(3) 0.19945(15) 0.0201(6) Uani 1 1 d . . . . .
H13' H 0.782959 -0.184671 0.151490 0.024 Uiso 1 1 calc R U . . .
C14' C 0.7844(3) -0.0505(3) 0.23366(14) 0.0164(5) Uani 1 1 d . . . . .
C15' C 0.8007(3) -0.1165(3) 0.41721(15) 0.0217(6) Uani 1 1 d . . . . .
H15' H 0.820953 -0.023294 0.434625 0.026 Uiso 1 1 calc R U . . .
C16' C 0.6446(4) -0.1742(4) 0.43664(17) 0.0315(7) Uani 1 1 d . . . . .
H16G H 0.573917 -0.129132 0.419340 0.047 Uiso 1 1 calc R U . . .
H16H H 0.640434 -0.165910 0.485915 0.047 Uiso 1 1 calc R U . . .
H16I H 0.619542 -0.264359 0.417066 0.047 Uiso 1 1 calc R U . . .
C17' C 0.9162(4) -0.1751(3) 0.44945(17) 0.0290(7) Uani 1 1 d . . . . .
H17G H 0.896899 -0.267030 0.433913 0.043 Uiso 1 1 calc R U . . .
H17H H 0.910870 -0.159187 0.498709 0.043 Uiso 1 1 calc R U . . .
H17I H 1.014817 -0.136650 0.436362 0.043 Uiso 1 1 calc R U . . .
C18' C 0.7590(4) 0.0574(3) 0.19804(15) 0.0229(6) Uani 1 1 d . . . . .
H18' H 0.817234 0.138412 0.223547 0.027 Uiso 1 1 calc R U . . .
C19' C 0.5957(4) 0.0662(4) 0.1993(2) 0.0353(8) Uani 1 1 d . . . . .
H19G H 0.581910 0.140179 0.179142 0.053 Uiso 1 1 calc R U . . .
H19H H 0.564585 0.075300 0.246128 0.053 Uiso 1 1 calc R U . . .
H19I H 0.536243 -0.011253 0.173519 0.053 Uiso 1 1 calc R U . . .
C20' C 0.8088(5) 0.0464(4) 0.12560(18) 0.0389(9) Uani 1 1 d . . . . .
H20G H 0.743470 -0.025217 0.097834 0.058 Uiso 1 1 calc R U . . .
H20H H 0.910159 0.032202 0.124457 0.058 Uiso 1 1 calc R U . . .
H20I H 0.804999 0.125178 0.107845 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
O3 H3C 0.89(2) . ?
O3 H3D 0.88(2) . ?
O1 H1A 0.843(19) . ?
O1 H1B 0.86(2) . ?
O2 H2C 0.87(2) . ?
O2 H2D 0.870(16) . ?
O2 H2E 0.85(2) . ?
O2 H2F 0.85(2) . ?
N1 C1 1.305(4) . ?
N1 C8 1.459(4) . ?
N1 C2 1.480(4) . ?
N2 C1 1.315(4) . ?
N2 C9 1.436(4) . ?
N2 C3 1.481(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.546(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.389(4) . ?
C4 C5' 1.394(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(4) . ?
C5 C8 1.513(4) . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C7 C6' 1.390(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.399(4) . ?
C9 C10 1.400(4) . ?
C9 C14A 1.402(8) . ?
C9 C10A 1.403(8) . ?
C10 C11 1.401(6) . ?
C10 C15 1.521(6) . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(6) . ?
C13 H13 0.9500 . ?
C14 C18 1.524(6) . ?
C15 C16 1.525(6) . ?
C15 C17 1.538(7) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.524(7) . ?
C18 C20 1.539(8) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10A C11A 1.384(13) . ?
C10A C15A 1.530(15) . ?
C11A C12A 1.372(13) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.386(13) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.395(13) . ?
C13A H13A 0.9500 . ?
C14A C18A 1.532(15) . ?
C15A C16A 1.520(16) . ?
C15A C17A 1.530(16) . ?
C15A H15A 1.0000 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A C19A 1.496(18) . ?
C18A C20A 1.550(18) . ?
C18A H18A 1.0000 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
N1' C1' 1.314(4) . ?
N1' C8' 1.466(4) . ?
N1' C2' 1.476(3) . ?
N2' C1' 1.309(4) . ?
N2' C9' 1.436(3) . ?
N2' C3' 1.487(3) . ?
C1' H1' 0.9500 . ?
C2' C3' 1.537(4) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C5' C6' 1.393(4) . ?
C5' C8' 1.510(4) . ?
C6' H6' 0.9500 . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C9' C10' 1.397(4) . ?
C9' C14' 1.409(4) . ?
C10' C11' 1.395(4) . ?
C10' C15' 1.520(4) . ?
C11' C12' 1.379(4) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.389(4) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.388(4) . ?
C13' H13' 0.9500 . ?
C14' C18' 1.513(4) . ?
C15' C17' 1.532(4) . ?
C15' C16' 1.534(4) . ?
C15' H15' 1.0000 . ?
C16' H16G 0.9800 . ?
C16' H16H 0.9800 . ?
C16' H16I 0.9800 . ?
C17' H17G 0.9800 . ?
C17' H17H 0.9800 . ?
C17' H17I 0.9800 . ?
C18' C20' 1.521(5) . ?
C18' C19' 1.534(5) . ?
C18' H18' 1.0000 . ?
C19' H19G 0.9800 . ?
C19' H19H 0.9800 . ?
C19' H19I 0.9800 . ?
C20' H20G 0.9800 . ?
C20' H20H 0.9800 . ?
C20' H20I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H3C O3 H3D 106(3) . . ?
H1A O1 H1B 108(3) . . ?
H2C O2 H2D 108(3) . . ?
H2E O2 H2F 112(4) . . ?
C1 N1 C8 125.7(3) . . ?
C1 N1 C2 110.9(2) . . ?
C8 N1 C2 122.9(2) . . ?
C1 N2 C9 126.1(2) . . ?
C1 N2 C3 109.8(2) . . ?
C9 N2 C3 123.9(2) . . ?
N1 C1 N2 113.7(3) . . ?
N1 C1 H1 123.1 . . ?
N2 C1 H1 123.1 . . ?
N1 C2 C3 102.0(2) . . ?
N1 C2 H2A 111.4 . . ?
C3 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
C3 C2 H2B 111.4 . . ?
H2A C2 H2B 109.2 . . ?
N2 C3 C2 103.0(2) . . ?
N2 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 C5' 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C5' C4 H4 119.7 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 C8 120.1(2) . . ?
C6 C5 C8 120.3(3) . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C6' 119.9(3) . . ?
C6 C7 H7 120.1 . . ?
C6' C7 H7 120.1 . . ?
N1 C8 C5 112.1(2) . . ?
N1 C8 H8A 109.2 . . ?
C5 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C5 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C14 C9 C10 123.1(4) . . ?
C14A C9 C10A 122.6(12) . . ?
C14 C9 N2 116.8(3) . . ?
C10 C9 N2 120.1(3) . . ?
C14A C9 N2 126.5(8) . . ?
C10A C9 N2 110.3(9) . . ?
C9 C10 C11 117.5(4) . . ?
C9 C10 C15 121.7(4) . . ?
C11 C10 C15 120.8(4) . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 121.5(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C9 116.7(4) . . ?
C13 C14 C18 120.2(4) . . ?
C9 C14 C18 123.1(4) . . ?
C10 C15 C16 111.3(5) . . ?
C10 C15 C17 110.9(5) . . ?
C16 C15 C17 110.2(4) . . ?
C10 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C14 111.1(5) . . ?
C19 C18 C20 111.8(6) . . ?
C14 C18 C20 109.1(5) . . ?
C19 C18 H18 108.3 . . ?
C14 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11A C10A C9 115.4(15) . . ?
C11A C10A C15A 120.3(12) . . ?
C9 C10A C15A 124.1(15) . . ?
C12A C11A C10A 122.7(17) . . ?
C12A C11A H11A 118.7 . . ?
C10A C11A H11A 118.7 . . ?
C11A C12A C13A 120.8(15) . . ?
C11A C12A H12A 119.6 . . ?
C13A C12A H12A 119.6 . . ?
C12A C13A C14A 118.9(15) . . ?
C12A C13A H13A 120.5 . . ?
C14A C13A H13A 120.5 . . ?
C13A C14A C9 118.5(13) . . ?
C13A C14A C18A 123.2(12) . . ?
C9 C14A C18A 118.3(14) . . ?
C16A C15A C17A 108.5(15) . . ?
C16A C15A C10A 112.6(15) . . ?
C17A C15A C10A 112.0(18) . . ?
C16A C15A H15A 107.9 . . ?
C17A C15A H15A 107.9 . . ?
C10A C15A H15A 107.9 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C19A C18A C14A 111.8(18) . . ?
C19A C18A C20A 112.0(18) . . ?
C14A C18A C20A 110.5(16) . . ?
C19A C18A H18A 107.5 . . ?
C14A C18A H18A 107.5 . . ?
C20A C18A H18A 107.5 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C1' N1' C8' 124.8(2) . . ?
C1' N1' C2' 110.6(2) . . ?
C8' N1' C2' 123.1(2) . . ?
C1' N2' C9' 126.9(2) . . ?
C1' N2' C3' 110.1(2) . . ?
C9' N2' C3' 122.6(2) . . ?
N2' C1' N1' 113.5(2) . . ?
N2' C1' H1' 123.2 . . ?
N1' C1' H1' 123.2 . . ?
N1' C2' C3' 102.7(2) . . ?
N1' C2' H2'A 111.2 . . ?
C3' C2' H2'A 111.2 . . ?
N1' C2' H2'B 111.2 . . ?
C3' C2' H2'B 111.2 . . ?
H2'A C2' H2'B 109.1 . . ?
N2' C3' C2' 102.8(2) . . ?
N2' C3' H3'A 111.2 . . ?
C2' C3' H3'A 111.2 . . ?
N2' C3' H3'B 111.2 . . ?
C2' C3' H3'B 111.2 . . ?
H3'A C3' H3'B 109.1 . . ?
C6' C5' C4 119.1(3) . . ?
C6' C5' C8' 119.3(2) . . ?
C4 C5' C8' 121.5(2) . . ?
C7 C6' C5' 120.5(3) . . ?
C7 C6' H6' 119.7 . . ?
C5' C6' H6' 119.7 . . ?
N1' C8' C5' 111.8(2) . . ?
N1' C8' H8'A 109.3 . . ?
C5' C8' H8'A 109.3 . . ?
N1' C8' H8'B 109.3 . . ?
C5' C8' H8'B 109.3 . . ?
H8'A C8' H8'B 107.9 . . ?
C10' C9' C14' 122.8(2) . . ?
C10' C9' N2' 119.5(2) . . ?
C14' C9' N2' 117.7(2) . . ?
C11' C10' C9' 117.4(3) . . ?
C11' C10' C15' 120.6(3) . . ?
C9' C10' C15' 121.8(3) . . ?
C12' C11' C10' 121.4(3) . . ?
C12' C11' H11' 119.3 . . ?
C10' C11' H11' 119.3 . . ?
C11' C12' C13' 119.9(3) . . ?
C11' C12' H12' 120.1 . . ?
C13' C12' H12' 120.1 . . ?
C14' C13' C12' 121.5(3) . . ?
C14' C13' H13' 119.2 . . ?
C12' C13' H13' 119.2 . . ?
C13' C14' C9' 117.0(2) . . ?
C13' C14' C18' 122.7(3) . . ?
C9' C14' C18' 120.2(2) . . ?
C10' C15' C17' 113.0(3) . . ?
C10' C15' C16' 108.2(3) . . ?
C17' C15' C16' 111.1(3) . . ?
C10' C15' H15' 108.1 . . ?
C17' C15' H15' 108.1 . . ?
C16' C15' H15' 108.1 . . ?
C15' C16' H16G 109.5 . . ?
C15' C16' H16H 109.5 . . ?
H16G C16' H16H 109.5 . . ?
C15' C16' H16I 109.5 . . ?
H16G C16' H16I 109.5 . . ?
H16H C16' H16I 109.5 . . ?
C15' C17' H17G 109.5 . . ?
C15' C17' H17H 109.5 . . ?
H17G C17' H17H 109.5 . . ?
C15' C17' H17I 109.5 . . ?
H17G C17' H17I 109.5 . . ?
H17H C17' H17I 109.5 . . ?
C14' C18' C20' 113.4(3) . . ?
C14' C18' C19' 110.2(3) . . ?
C20' C18' C19' 109.7(3) . . ?
C14' C18' H18' 107.8 . . ?
C20' C18' H18' 107.8 . . ?
C19' C18' H18' 107.8 . . ?
C18' C19' H19G 109.5 . . ?
C18' C19' H19H 109.5 . . ?
H19G C19' H19H 109.5 . . ?
C18' C19' H19I 109.5 . . ?
H19G C19' H19I 109.5 . . ?
H19H C19' H19I 109.5 . . ?
C18' C20' H20G 109.5 . . ?
C18' C20' H20H 109.5 . . ?
H20G C20' H20H 109.5 . . ?
C18' C20' H20I 109.5 . . ?
H20G C20' H20I 109.5 . . ?
H20H C20' H20I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 N2 -174.1(3) . . . . ?
C2 N1 C1 N2 -2.4(4) . . . . ?
C9 N2 C1 N1 -179.4(3) . . . . ?
C3 N2 C1 N1 -3.0(4) . . . . ?
C1 N1 C2 C3 6.3(3) . . . . ?
C8 N1 C2 C3 178.3(3) . . . . ?
C1 N2 C3 C2 6.6(3) . . . . ?
C9 N2 C3 C2 -176.8(3) . . . . ?
N1 C2 C3 N2 -7.3(3) . . . . ?
C5' C4 C5 C6 1.8(4) . . . . ?
C5' C4 C5 C8 -176.8(2) . . . . ?
C4 C5 C6 C7 -1.2(4) . . . . ?
C8 C5 C6 C7 177.4(3) . . . . ?
C5 C6 C7 C6' -0.5(4) . . . . ?
C1 N1 C8 C5 -124.3(3) . . . . ?
C2 N1 C8 C5 64.9(4) . . . . ?
C4 C5 C8 N1 -126.7(3) . . . . ?
C6 C5 C8 N1 54.7(4) . . . . ?
C1 N2 C9 C14 83.9(5) . . . . ?
C3 N2 C9 C14 -92.1(5) . . . . ?
C1 N2 C9 C10 -96.2(6) . . . . ?
C3 N2 C9 C10 87.8(6) . . . . ?
C1 N2 C9 C14A 92.3(19) . . . . ?
C3 N2 C9 C14A -83.6(19) . . . . ?
C1 N2 C9 C10A -96.3(18) . . . . ?
C3 N2 C9 C10A 87.7(18) . . . . ?
C14 C9 C10 C11 -1.3(10) . . . . ?
N2 C9 C10 C11 178.8(5) . . . . ?
C14 C9 C10 C15 176.2(6) . . . . ?
N2 C9 C10 C15 -3.7(9) . . . . ?
C9 C10 C11 C12 0.4(11) . . . . ?
C15 C10 C11 C12 -177.2(7) . . . . ?
C10 C11 C12 C13 0.5(11) . . . . ?
C11 C12 C13 C14 -0.5(10) . . . . ?
C12 C13 C14 C9 -0.4(9) . . . . ?
C12 C13 C14 C18 179.7(6) . . . . ?
C10 C9 C14 C13 1.3(9) . . . . ?
N2 C9 C14 C13 -178.8(4) . . . . ?
C10 C9 C14 C18 -178.7(6) . . . . ?
N2 C9 C14 C18 1.1(8) . . . . ?
C9 C10 C15 C16 -115.1(7) . . . . ?
C11 C10 C15 C16 62.3(9) . . . . ?
C9 C10 C15 C17 121.9(7) . . . . ?
C11 C10 C15 C17 -60.7(9) . . . . ?
C13 C14 C18 C19 59.6(8) . . . . ?
C9 C14 C18 C19 -120.4(7) . . . . ?
C13 C14 C18 C20 -64.1(8) . . . . ?
C9 C14 C18 C20 115.9(7) . . . . ?
C14A C9 C10A C11A -13(4) . . . . ?
N2 C9 C10A C11A 175(2) . . . . ?
C14A C9 C10A C15A 173(3) . . . . ?
N2 C9 C10A C15A 1(4) . . . . ?
C9 C10A C11A C12A 8(5) . . . . ?
C15A C10A C11A C12A -177(3) . . . . ?
C10A C11A C12A C13A 0(5) . . . . ?
C11A C12A C13A C14A -5(4) . . . . ?
C12A C13A C14A C9 0(4) . . . . ?
C12A C13A C14A C18A 179(3) . . . . ?
C10A C9 C14A C13A 9(4) . . . . ?
N2 C9 C14A C13A 179.2(18) . . . . ?
C10A C9 C14A C18A -170(2) . . . . ?
N2 C9 C14A C18A 0(3) . . . . ?
C11A C10A C15A C16A 42(4) . . . . ?
C9 C10A C15A C16A -144(3) . . . . ?
C11A C10A C15A C17A -81(3) . . . . ?
C9 C10A C15A C17A 93(3) . . . . ?
C13A C14A C18A C19A 87(3) . . . . ?
C9 C14A C18A C19A -94(3) . . . . ?
C13A C14A C18A C20A -38(3) . . . . ?
C9 C14A C18A C20A 140(3) . . . . ?
C9' N2' C1' N1' 174.2(2) . . . . ?
C3' N2' C1' N1' 1.3(3) . . . . ?
C8' N1' C1' N2' 168.6(2) . . . . ?
C2' N1' C1' N2' 2.5(3) . . . . ?
C1' N1' C2' C3' -4.8(3) . . . . ?
C8' N1' C2' C3' -171.2(2) . . . . ?
C1' N2' C3' C2' -4.2(3) . . . . ?
C9' N2' C3' C2' -177.5(2) . . . . ?
N1' C2' C3' N2' 5.1(3) . . . . ?
C5 C4 C5' C6' -0.8(4) . . . . ?
C5 C4 C5' C8' -178.2(3) . . . . ?
C6 C7 C6' C5' 1.6(4) . . . . ?
C4 C5' C6' C7 -1.0(4) . . . . ?
C8' C5' C6' C7 176.5(3) . . . . ?
C1' N1' C8' C5' 138.2(3) . . . . ?
C2' N1' C8' C5' -57.3(3) . . . . ?
C6' C5' C8' N1' 133.3(3) . . . . ?
C4 C5' C8' N1' -49.3(4) . . . . ?
C1' N2' C9' C10' -80.4(4) . . . . ?
C3' N2' C9' C10' 91.8(3) . . . . ?
C1' N2' C9' C14' 101.4(3) . . . . ?
C3' N2' C9' C14' -86.4(3) . . . . ?
C14' C9' C10' C11' 1.6(4) . . . . ?
N2' C9' C10' C11' -176.5(2) . . . . ?
C14' C9' C10' C15' -173.6(3) . . . . ?
N2' C9' C10' C15' 8.3(4) . . . . ?
C9' C10' C11' C12' 1.2(4) . . . . ?
C15' C10' C11' C12' 176.4(3) . . . . ?
C10' C11' C12' C13' -2.7(4) . . . . ?
C11' C12' C13' C14' 1.5(4) . . . . ?
C12' C13' C14' C9' 1.1(4) . . . . ?
C12' C13' C14' C18' -175.0(3) . . . . ?
C10' C9' C14' C13' -2.7(4) . . . . ?
N2' C9' C14' C13' 175.4(2) . . . . ?
C10' C9' C14' C18' 173.5(3) . . . . ?
N2' C9' C14' C18' -8.3(4) . . . . ?
C11' C10' C15' C17' 49.1(4) . . . . ?
C9' C10' C15' C17' -135.8(3) . . . . ?
C11' C10' C15' C16' -74.4(3) . . . . ?
C9' C10' C15' C16' 100.7(3) . . . . ?
C13' C14' C18' C20' -27.0(4) . . . . ?
C9' C14' C18' C20' 157.0(3) . . . . ?
C13' C14' C18' C19' 96.4(3) . . . . ?
C9' C14' C18' C19' -79.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3D Br2 0.88(2) 2.38(2) 3.249(4) 172(7) .
O1 H1A Br1 0.843(19) 2.48(2) 3.321(3) 173(6) .
O1 H1B O2 0.86(2) 2.04(2) 2.894(6) 174(6) .
O2 H2C O3 0.87(2) 2.55(5) 3.106(6) 122(5) .
O2 H2D Br2 0.870(16) 2.478(17) 3.320(4) 163(5) .

_refine_diff_density_max         1.135
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.086

