# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_BS_RHP289
_database_code_depnum_ccdc_archive 'CCDC 2254371'
loop_
_audit_author_name
_audit_author_address
'Bipul Sarma'
;Tezpur University
India
;
_audit_update_record             
;
2023-04-06 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H11 F6 N3'
_chemical_formula_weight         371.29

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'

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

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

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

_cell_length_a                   12.664(6)
_cell_length_b                   4.767(2)
_cell_length_c                   27.831(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.124(11)
_cell_angle_gamma                90
_cell_volume                     1636.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5586
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      19.74

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.139
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53823
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.503
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             3165
_reflns_number_gt                2082
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+0.5421P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0080(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3165
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.77474(14) 0.8285(4) 0.09578(6) 0.0518(4) Uani 1 1 d . . . . .
C9 C 0.73882(14) 0.6346(4) 0.12935(6) 0.0544(4) Uani 1 1 d . . . . .
C6 C 0.88059(14) 0.9270(4) 0.10607(7) 0.0586(5) Uani 1 1 d . . . . .
H6 H 0.9298 0.8702 0.1355 0.070 Uiso 1 1 calc R U . . .
C3 C 0.73921(16) 1.1008(4) 0.02098(7) 0.0616(5) Uani 1 1 d . . . . .
C2 C 0.70436(15) 0.9182(4) 0.05280(6) 0.0577(5) Uani 1 1 d . . . . .
H2 H 0.6315 0.8537 0.0451 0.069 Uiso 1 1 calc R U . . .
C5 C 0.91504(15) 1.1069(4) 0.07386(7) 0.0620(5) Uani 1 1 d . . . . .
C4 C 0.84477(16) 1.1971(4) 0.03120(7) 0.0666(5) Uani 1 1 d . . . . .
H4 H 0.8686 1.3228 0.0093 0.080 Uiso 1 1 calc R U . . .
N1 N 0.80881(14) 0.5357(4) 0.17019(6) 0.0782(5) Uani 1 1 d . . . . .
N3 N 0.65377(13) 0.3556(3) 0.16828(6) 0.0680(5) Uani 1 1 d . . . . .
C12 C 0.48830(15) 0.3855(4) 0.19941(7) 0.0580(5) Uani 1 1 d . . . . .
C7 C 0.6619(2) 1.1933(6) -0.02493(9) 0.0818(6) Uani 1 1 d . . . . .
C13 C 0.51026(19) 0.5450(5) 0.24149(7) 0.0767(6) Uani 1 1 d . . . . .
H13 H 0.5790 0.5295 0.2638 0.092 Uiso 1 1 calc R U . . .
C8 C 1.03017(19) 1.2056(6) 0.08486(10) 0.0816(6) Uani 1 1 d . . . . .
C17 C 0.38793(18) 0.4124(5) 0.16805(8) 0.0777(6) Uani 1 1 d . . . . .
H17 H 0.3706 0.3034 0.1387 0.093 Uiso 1 1 calc R U . . .
C14 C 0.4350(3) 0.7254(6) 0.25186(10) 0.0985(8) Uani 1 1 d . . . . .
H14 H 0.4517 0.8343 0.2812 0.118 Uiso 1 1 calc R U . . .
C16 C 0.3126(2) 0.5947(6) 0.17860(12) 0.0993(8) Uani 1 1 d . . . . .
H16 H 0.2436 0.6119 0.1566 0.119 Uiso 1 1 calc R U . . .
C15 C 0.3362(3) 0.7503(6) 0.22041(13) 0.1056(9) Uani 1 1 d . . . . .
H15 H 0.2839 0.8763 0.2277 0.127 Uiso 1 1 calc R U . . .
N2 N 0.75645(15) 0.3676(4) 0.19402(7) 0.0839(6) Uani 1 1 d . . . . .
C18 C 0.57260(18) 0.1951(5) 0.18737(9) 0.0815(6) Uani 1 1 d . . . . .
H18A H 0.6091 0.0916 0.2174 0.098 Uiso 1 1 calc R U . . .
H18B H 0.5374 0.0562 0.1624 0.098 Uiso 1 1 calc R U . . .
F2 F 0.5813(3) 1.3374(13) -0.01447(15) 0.1155(13) Uani 0.75 1 d . . P . .
F3 F 0.7063(4) 1.3921(16) -0.0478(2) 0.1207(18) Uani 0.6 1 d . . P . .
F8 F 1.0442(3) 1.4469(9) 0.0991(4) 0.212(4) Uani 0.6 1 d . . P . .
F1 F 0.6184(8) 0.9978(8) -0.05228(18) 0.168(3) Uani 0.73 1 d . . P . .
F10 F 1.0989(3) 1.0321(9) 0.1104(4) 0.161(2) Uani 0.6 1 d . . P . .
F6 F 1.0829(3) 1.0833(17) 0.0578(3) 0.163(2) Uani 0.6 1 d . . P . .
F9 F 1.0637(5) 1.276(3) 0.12665(15) 0.253(5) Uani 0.6 1 d . . P . .
F7 F 1.0527(5) 1.366(2) 0.05121(19) 0.188(3) Uani 0.6 1 d . . P . .
C10 C 0.64036(16) 0.5177(4) 0.12817(7) 0.0648(5) Uani 1 1 d . . . . .
H10 H 0.5753 0.5456 0.1038 0.078 Uiso 1 1 calc R U . . .
F4 F 0.6958(6) 1.164(5) -0.0655(2) 0.173(4) Uani 0.4 1 d . . P . .
F5 F 0.5712(8) 1.031(5) -0.0365(6) 0.165(10) Uani 0.27 1 d . . P . .
F5B F 0.636(3) 1.439(3) -0.0307(7) 0.236(13) Uani 0.25 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.387(2) . ?
C1 C6 1.388(2) . ?
C1 C9 1.459(2) . ?
C9 N1 1.357(2) . ?
C9 C10 1.359(3) . ?
C6 C5 1.381(3) . ?
C6 H6 0.9500 . ?
C3 C4 1.381(3) . ?
C3 C2 1.384(2) . ?
C3 C7 1.489(3) . ?
C2 H2 0.9500 . ?
C5 C4 1.381(3) . ?
C5 C8 1.496(3) . ?
C4 H4 0.9500 . ?
N1 N2 1.312(2) . ?
N3 N2 1.336(2) . ?
N3 C10 1.337(2) . ?
N3 C18 1.474(2) . ?
C12 C13 1.371(3) . ?
C12 C17 1.375(3) . ?
C12 C18 1.496(3) . ?
C7 F5B 1.215(9) . ?
C7 F1 1.249(4) . ?
C7 F4 1.305(6) . ?
C7 F2 1.317(4) . ?
C7 F3 1.336(5) . ?
C7 F5 1.360(13) . ?
C13 C14 1.362(3) . ?
C13 H13 0.9500 . ?
C8 F9 1.192(5) . ?
C8 F8 1.216(4) . ?
C8 F6 1.258(4) . ?
C8 F7 1.290(4) . ?
C8 F10 1.290(4) . ?
C17 C16 1.371(3) . ?
C17 H17 0.9500 . ?
C14 C15 1.360(4) . ?
C14 H14 0.9500 . ?
C16 C15 1.355(4) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
F2 F5B 1.03(4) . ?
F2 F5 1.58(2) . ?
F3 F4 1.188(14) . ?
F3 F5B 1.12(4) . ?
F8 F9 1.108(8) . ?
F8 F7 1.413(7) . ?
F1 F5 0.834(13) . ?
F1 F4 1.375(10) . ?
F10 F9 1.359(9) . ?
F10 F6 1.453(6) . ?
F6 F7 1.401(7) . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.37(16) . . ?
C2 C1 C9 120.99(16) . . ?
C6 C1 C9 120.63(16) . . ?
N1 C9 C10 107.39(17) . . ?
N1 C9 C1 121.14(17) . . ?
C10 C9 C1 131.46(17) . . ?
C5 C6 C1 120.60(17) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C4 C3 C2 120.80(18) . . ?
C4 C3 C7 119.72(19) . . ?
C2 C3 C7 119.48(19) . . ?
C3 C2 C1 120.67(17) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C5 C6 120.97(18) . . ?
C4 C5 C8 119.1(2) . . ?
C6 C5 C8 119.96(19) . . ?
C3 C4 C5 118.58(18) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N2 N1 C9 109.05(17) . . ?
N2 N3 C10 110.27(16) . . ?
N2 N3 C18 120.19(17) . . ?
C10 N3 C18 129.38(18) . . ?
C13 C12 C17 118.0(2) . . ?
C13 C12 C18 120.7(2) . . ?
C17 C12 C18 121.21(19) . . ?
F5B C7 F1 124.8(8) . . ?
F5B C7 F4 96.8(12) . . ?
F1 C7 F4 65.1(6) . . ?
F5B C7 F2 48(2) . . ?
F1 C7 F2 105.5(4) . . ?
F4 C7 F2 132.2(5) . . ?
F5B C7 F3 51.9(19) . . ?
F1 C7 F3 114.4(4) . . ?
F4 C7 F3 53.4(7) . . ?
F2 C7 F3 99.6(3) . . ?
F5B C7 F5 109.2(14) . . ?
F1 C7 F5 37.0(7) . . ?
F4 C7 F5 99.3(7) . . ?
F2 C7 F5 72.1(9) . . ?
F3 C7 F5 135.6(5) . . ?
F5B C7 C3 120.1(7) . . ?
F1 C7 C3 114.5(3) . . ?
F4 C7 C3 115.5(4) . . ?
F2 C7 C3 110.9(2) . . ?
F3 C7 C3 110.7(3) . . ?
F5 C7 C3 113.0(5) . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
F9 C8 F8 54.8(5) . . ?
F9 C8 F6 126.6(5) . . ?
F8 C8 F6 125.1(4) . . ?
F9 C8 F7 117.0(4) . . ?
F8 C8 F7 68.6(4) . . ?
F6 C8 F7 66.7(3) . . ?
F9 C8 F10 66.2(5) . . ?
F8 C8 F10 113.4(4) . . ?
F6 C8 F10 69.5(3) . . ?
F7 C8 F10 123.2(4) . . ?
F9 C8 C5 113.7(3) . . ?
F8 C8 C5 115.3(3) . . ?
F6 C8 C5 110.9(3) . . ?
F7 C8 C5 113.8(3) . . ?
F10 C8 C5 114.5(3) . . ?
C16 C17 C12 120.8(2) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N1 N2 N3 107.32(16) . . ?
N3 C18 C12 110.94(16) . . ?
N3 C18 H18A 109.5 . . ?
C12 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 108.0 . . ?
F5B F2 C7 60.9(9) . . ?
F5B F2 F5 105.5(9) . . ?
C7 F2 F5 55.2(4) . . ?
F4 F3 F5B 109.4(12) . . ?
F4 F3 C7 61.9(4) . . ?
F5B F3 C7 58.4(10) . . ?
F9 F8 C8 61.5(4) . . ?
F9 F8 F7 113.6(6) . . ?
C8 F8 F7 58.2(3) . . ?
F5 F1 C7 78.7(13) . . ?
F5 F1 F4 132.1(15) . . ?
C7 F1 F4 59.4(4) . . ?
C8 F10 F9 53.4(3) . . ?
C8 F10 F6 54.2(3) . . ?
F9 F10 F6 102.2(4) . . ?
C8 F6 F7 57.7(3) . . ?
C8 F6 F10 56.3(2) . . ?
F7 F6 F10 105.3(4) . . ?
F8 F9 C8 63.7(4) . . ?
F8 F9 F10 115.8(6) . . ?
C8 F9 F10 60.3(4) . . ?
C8 F7 F6 55.6(3) . . ?
C8 F7 F8 53.2(3) . . ?
F6 F7 F8 102.5(4) . . ?
N3 C10 C9 105.96(17) . . ?
N3 C10 H10 127.0 . . ?
C9 C10 H10 127.0 . . ?
F3 F4 C7 64.6(6) . . ?
F3 F4 F1 115.9(7) . . ?
C7 F4 F1 55.5(4) . . ?
F1 F5 C7 64.3(9) . . ?
F1 F5 F2 112.2(16) . . ?
C7 F5 F2 52.7(8) . . ?
F2 F5B F3 140.5(11) . . ?
F2 F5B C7 71.3(14) . . ?
F3 F5B C7 69.6(12) . . ?

_refine_diff_density_max         0.147
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.030

####################################################################### 
# 
# 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_BS_RN_Ag_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2254372'
loop_
_audit_author_name
_audit_author_address
'Bipul Sarma'
;Tezpur University
India
;
_audit_update_record             
;
2023-04-06 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H55 Ag N O3 P2'
_chemical_formula_weight         719.62

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'
Ag Ag -0.8971 1.1015 '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'

_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                   9.262(2)
_cell_length_b                   9.837(2)
_cell_length_c                   23.332(5)
_cell_angle_alpha                94.658(6)
_cell_angle_beta                 96.469(6)
_cell_angle_gamma                116.368(6)
_cell_volume                     1871.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7014
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.06

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             758
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.657
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71962
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.888
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.000
_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             7362
_reflns_number_gt                5751
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+1.7530P] 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         7362
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.43057(4) 0.65037(4) 0.74662(2) 0.04268(13) Uani 1 1 d . . . . .
P2 P 0.34982(13) 0.72082(12) 0.65524(5) 0.0380(2) Uani 1 1 d . . . . .
P1 P 0.34102(14) 0.60381(13) 0.84060(5) 0.0403(3) Uani 1 1 d . . . . .
C19 C 0.4777(5) 0.5741(5) 0.89661(18) 0.0428(10) Uani 1 1 d . . . . .
H19 H 0.4244 0.5531 0.9321 0.051 Uiso 1 1 calc R U . . .
O1 O 0.6243(6) 0.5475(6) 0.7337(3) 0.1010(15) Uani 1 1 d . . . . .
C1 C 0.1475(5) 0.5753(5) 0.61525(18) 0.0416(9) Uani 1 1 d . . . . .
H1 H 0.1242 0.6122 0.5783 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3251(5) 0.8953(5) 0.67055(19) 0.0446(10) Uani 1 1 d . . . . .
H31 H 0.2441 0.8699 0.6979 0.054 Uiso 1 1 calc R U . . .
N1 N 0.7552(8) 0.6361(9) 0.7597(2) 0.0904(17) Uani 1 1 d . . . . .
C7 C 0.1350(6) 0.4398(5) 0.8327(2) 0.0491(11) Uani 1 1 d . . . . .
H7 H 0.0570 0.4818 0.8217 0.059 Uiso 1 1 calc R U . . .
C36 C 0.4804(6) 1.0290(5) 0.7042(2) 0.0581(13) Uani 1 1 d . . . . .
H36A H 0.5651 1.0620 0.6789 0.070 Uiso 1 1 calc R U . . .
H36B H 0.5214 0.9946 0.7383 0.070 Uiso 1 1 calc R U . . .
C6 C 0.0133(5) 0.5571(5) 0.6513(2) 0.0529(11) Uani 1 1 d . . . . .
H6A H 0.0391 0.5290 0.6895 0.063 Uiso 1 1 calc R U . . .
H6B H 0.0098 0.6561 0.6584 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6424(6) 0.7169(5) 0.9140(2) 0.0553(12) Uani 1 1 d . . . . .
H24A H 0.6938 0.7453 0.8790 0.066 Uiso 1 1 calc R U . . .
H24B H 0.6253 0.8035 0.9306 0.066 Uiso 1 1 calc R U . . .
C30 C 0.4344(6) 0.7554(7) 0.5399(2) 0.0669(15) Uani 1 1 d . . . . .
C20 C 0.5003(6) 0.4354(5) 0.8758(2) 0.0527(11) Uani 1 1 d . . . . .
H20A H 0.3926 0.3430 0.8678 0.063 Uiso 1 1 calc R U . . .
H20B H 0.5451 0.4502 0.8390 0.063 Uiso 1 1 calc R U . . .
C25 C 0.4951(6) 0.7582(8) 0.6030(2) 0.0744(18) Uani 1 1 d . . . . .
C13 C 0.3245(7) 0.7743(6) 0.8734(2) 0.0603(13) Uani 1 1 d . . . . .
H13 H 0.4398 0.8576 0.8806 0.072 Uiso 1 1 calc R U . . .
C2 C 0.1457(6) 0.4217(5) 0.5994(2) 0.0569(12) Uani 1 1 d . . . . .
H2A H 0.2290 0.4344 0.5743 0.068 Uiso 1 1 calc R U . . .
H2B H 0.1749 0.3862 0.6354 0.068 Uiso 1 1 calc R U . . .
C14 C 0.2741(7) 0.7714(6) 0.9327(2) 0.0617(13) Uani 1 1 d . . . . .
H14A H 0.3521 0.7562 0.9608 0.074 Uiso 1 1 calc R U . . .
H14B H 0.1645 0.6840 0.9307 0.074 Uiso 1 1 calc R U . . .
C12 C 0.0857(7) 0.3672(6) 0.8878(2) 0.0613(13) Uani 1 1 d . . . . .
H12A H 0.1577 0.3214 0.9006 0.074 Uiso 1 1 calc R U . . .
H12B H 0.1004 0.4476 0.9195 0.074 Uiso 1 1 calc R U . . .
C32 C 0.2545(7) 0.9480(6) 0.6197(2) 0.0574(12) Uani 1 1 d . . . . .
H32A H 0.1506 0.8617 0.5992 0.069 Uiso 1 1 calc R U . . .
H32B H 0.3318 0.9804 0.5916 0.069 Uiso 1 1 calc R U . . .
C21 C 0.6143(6) 0.4101(6) 0.9206(2) 0.0645(14) Uani 1 1 d . . . . .
H21A H 0.5641 0.3844 0.9560 0.077 Uiso 1 1 calc R U . . .
H21B H 0.6303 0.3223 0.9046 0.077 Uiso 1 1 calc R U . . .
C3 C -0.0197(7) 0.3020(6) 0.5677(2) 0.0670(14) Uani 1 1 d . . . . .
H3A H -0.0451 0.3329 0.5300 0.080 Uiso 1 1 calc R U . . .
H3B H -0.0173 0.2027 0.5594 0.080 Uiso 1 1 calc R U . . .
C23 C 0.7559(6) 0.6894(7) 0.9587(2) 0.0658(14) Uani 1 1 d . . . . .
H23A H 0.8637 0.7815 0.9674 0.079 Uiso 1 1 calc R U . . .
H23B H 0.7102 0.6724 0.9953 0.079 Uiso 1 1 calc R U . . .
C5 C -0.1530(6) 0.4341(6) 0.6200(3) 0.0673(14) Uani 1 1 d . . . . .
H5A H -0.2355 0.4198 0.6455 0.081 Uiso 1 1 calc R U . . .
H5B H -0.1848 0.4686 0.5842 0.081 Uiso 1 1 calc R U . . .
C8 C 0.1015(7) 0.3158(6) 0.7828(2) 0.0670(14) Uani 1 1 d . . . . .
H8A H 0.1743 0.2683 0.7917 0.080 Uiso 1 1 calc R U . . .
H8B H 0.1274 0.3630 0.7470 0.080 Uiso 1 1 calc R U . . .
C35 C 0.4526(7) 1.1656(6) 0.7254(3) 0.0689(15) Uani 1 1 d . . . . .
H35A H 0.3799 1.1372 0.7550 0.083 Uiso 1 1 calc R U . . .
H35B H 0.5584 1.2527 0.7440 0.083 Uiso 1 1 calc R U . . .
C4 C -0.1517(7) 0.2828(6) 0.6039(3) 0.0674(14) Uani 1 1 d . . . . .
H4A H -0.2595 0.2078 0.5815 0.081 Uiso 1 1 calc R U . . .
H4B H -0.1322 0.2422 0.6398 0.081 Uiso 1 1 calc R U . . .
C9 C -0.0760(7) 0.1913(7) 0.7716(3) 0.0775(17) Uani 1 1 d . . . . .
H9A H -0.1482 0.2359 0.7576 0.093 Uiso 1 1 calc R U . . .
H9B H -0.0897 0.1093 0.7407 0.093 Uiso 1 1 calc R U . . .
C34 C 0.3773(7) 1.2143(6) 0.6759(3) 0.0707(15) Uani 1 1 d . . . . .
H34A H 0.4573 1.2578 0.6494 0.085 Uiso 1 1 calc R U . . .
H34B H 0.3509 1.2956 0.6916 0.085 Uiso 1 1 calc R U . . .
C33 C 0.2237(7) 1.0819(6) 0.6419(3) 0.0727(16) Uani 1 1 d . . . . .
H33A H 0.1821 1.1174 0.6083 0.087 Uiso 1 1 calc R U . . .
H33B H 0.1388 1.0464 0.6671 0.087 Uiso 1 1 calc R U . . .
O2 O 0.7672(8) 0.7668(7) 0.7733(3) 0.152(3) Uani 1 1 d . . . . .
C22 C 0.7782(7) 0.5512(7) 0.9367(3) 0.0714(16) Uani 1 1 d . . . . .
H22A H 0.8334 0.5716 0.9021 0.086 Uiso 1 1 calc R U . . .
H22B H 0.8481 0.5332 0.9673 0.086 Uiso 1 1 calc R U . . .
C17 C 0.2438(9) 0.9801(7) 0.8543(3) 0.0805(18) Uani 1 1 d . . . . .
H17A H 0.3571 1.0632 0.8587 0.097 Uiso 1 1 calc R U . . .
H17B H 0.1739 1.0038 0.8257 0.097 Uiso 1 1 calc R U . . .
C18 C 0.2390(9) 0.8287(7) 0.8312(3) 0.0833(19) Uani 1 1 d . . . . .
H18A H 0.1236 0.7497 0.8202 0.100 Uiso 1 1 calc R U . . .
H18B H 0.2893 0.8410 0.7954 0.100 Uiso 1 1 calc R U . . .
C10 C -0.1261(8) 0.1227(7) 0.8266(3) 0.0842(18) Uani 1 1 d . . . . .
H10A H -0.2444 0.0507 0.8191 0.101 Uiso 1 1 calc R U . . .
H10B H -0.0661 0.0640 0.8371 0.101 Uiso 1 1 calc R U . . .
C11 C -0.0911(8) 0.2440(7) 0.8763(3) 0.088(2) Uani 1 1 d . . . . .
H11A H -0.1173 0.1959 0.9119 0.105 Uiso 1 1 calc R U . . .
H11B H -0.1631 0.2926 0.8679 0.105 Uiso 1 1 calc R U . . .
C15 C 0.2700(10) 0.9208(8) 0.9542(3) 0.095(2) Uani 1 1 d . . . . .
H15A H 0.2171 0.9062 0.9893 0.114 Uiso 1 1 calc R U . . .
H15B H 0.3840 1.0022 0.9662 0.114 Uiso 1 1 calc R U . . .
C27 C 0.7670(8) 0.7964(9) 0.5815(3) 0.097(2) Uani 1 1 d . . . . .
C16 C 0.1854(11) 0.9748(8) 0.9125(3) 0.104(3) Uani 1 1 d . . . . .
H16A H 0.2040 1.0787 0.9284 0.125 Uiso 1 1 calc R U . . .
H16B H 0.0664 0.9057 0.9067 0.125 Uiso 1 1 calc R U . . .
C29A C 0.572(2) 0.8280(18) 0.5043(8) 0.067(4) Uani 0.5 1 d . . P A 2
O3 O 0.8565(9) 0.5945(13) 0.7706(4) 0.227(5) Uani 1 1 d . . . . .
C28 C 0.7095(12) 0.7959(15) 0.5182(4) 0.145(4) Uani 1 1 d . . . . .
C26A C 0.6149(17) 0.7101(19) 0.6150(7) 0.081(5) Uani 0.5 1 d . . P . .
C29B C 0.555(3) 0.742(2) 0.4977(8) 0.091(6) Uani 0.5 1 d . . P A .
C26B C 0.6616(14) 0.825(2) 0.6245(6) 0.086(5) Uani 0.5 1 d . . P . .


_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 P2 2.4344(11) . ?
Ag1 P1 2.4376(12) . ?
Ag1 O1 2.454(4) . ?
P2 C31 1.842(4) . ?
P2 C25 1.853(5) . ?
P2 C1 1.854(4) . ?
P1 C7 1.849(5) . ?
P1 C19 1.848(4) . ?
P1 C13 1.862(5) . ?
C19 C20 1.520(6) . ?
C19 C24 1.526(6) . ?
C19 H19 1.0000 . ?
O1 N1 1.186(7) . ?
C1 C2 1.519(6) . ?
C1 C6 1.531(6) . ?
C1 H1 1.0000 . ?
C31 C36 1.521(6) . ?
C31 C32 1.527(6) . ?
C31 H31 1.0000 . ?
N1 O3 1.190(8) . ?
N1 O2 1.251(8) . ?
C7 C8 1.514(7) . ?
C7 C12 1.536(6) . ?
C7 H7 1.0000 . ?
C36 C35 1.531(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C6 C5 1.522(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C24 C23 1.522(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C30 C25 1.510(7) . ?
C30 C29A 1.534(18) . ?
C30 C29B 1.609(19) . ?
C20 C21 1.514(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C25 C26B 1.391(12) . ?
C25 C26A 1.398(12) . ?
C13 C18 1.473(7) . ?
C13 C14 1.508(7) . ?
C13 H13 1.0000 . ?
C2 C3 1.510(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C14 C15 1.532(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C12 C11 1.519(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C32 C33 1.530(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C21 C22 1.512(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C3 C4 1.515(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C23 C22 1.521(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C5 C4 1.511(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C8 C9 1.528(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C35 C34 1.501(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C9 C10 1.522(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C34 C33 1.510(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C17 C16 1.514(9) . ?
C17 C18 1.522(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C10 C11 1.489(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C15 C16 1.458(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C27 C28 1.512(11) . ?
C27 C26B 1.568(15) . ?
C27 C26A 1.615(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C29A C29B 0.782(19) . ?
C29A C28 1.449(19) . ?
C28 C29B 1.30(2) . ?
C26A C26B 1.011(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ag1 P1 139.11(4) . . ?
P2 Ag1 O1 109.97(14) . . ?
P1 Ag1 O1 109.52(14) . . ?
C31 P2 C25 107.5(3) . . ?
C31 P2 C1 104.49(19) . . ?
C25 P2 C1 106.6(2) . . ?
C31 P2 Ag1 109.43(14) . . ?
C25 P2 Ag1 115.03(17) . . ?
C1 P2 Ag1 113.18(14) . . ?
C7 P1 C19 107.9(2) . . ?
C7 P1 C13 106.1(2) . . ?
C19 P1 C13 105.0(2) . . ?
C7 P1 Ag1 111.79(15) . . ?
C19 P1 Ag1 116.49(14) . . ?
C13 P1 Ag1 108.78(16) . . ?
C20 C19 C24 110.9(4) . . ?
C20 C19 P1 110.8(3) . . ?
C24 C19 P1 111.6(3) . . ?
C20 C19 H19 107.8 . . ?
C24 C19 H19 107.8 . . ?
P1 C19 H19 107.8 . . ?
N1 O1 Ag1 109.0(4) . . ?
C2 C1 C6 110.3(4) . . ?
C2 C1 P2 111.5(3) . . ?
C6 C1 P2 110.5(3) . . ?
C2 C1 H1 108.1 . . ?
C6 C1 H1 108.1 . . ?
P2 C1 H1 108.1 . . ?
C36 C31 C32 110.1(4) . . ?
C36 C31 P2 112.2(3) . . ?
C32 C31 P2 117.8(3) . . ?
C36 C31 H31 105.2 . . ?
C32 C31 H31 105.2 . . ?
P2 C31 H31 105.2 . . ?
O1 N1 O3 119.5(8) . . ?
O1 N1 O2 112.9(6) . . ?
O3 N1 O2 127.6(8) . . ?
C8 C7 C12 109.7(4) . . ?
C8 C7 P1 112.9(3) . . ?
C12 C7 P1 116.8(3) . . ?
C8 C7 H7 105.5 . . ?
C12 C7 H7 105.5 . . ?
P1 C7 H7 105.5 . . ?
C31 C36 C35 112.2(4) . . ?
C31 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C31 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C5 C6 C1 111.2(4) . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C1 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C23 C24 C19 111.1(4) . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C19 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C30 C29A 113.5(8) . . ?
C25 C30 C29B 112.0(9) . . ?
C29A C30 C29B 28.7(7) . . ?
C21 C20 C19 111.8(4) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C26B C25 C26A 42.5(8) . . ?
C26B C25 C30 120.7(7) . . ?
C26A C25 C30 117.7(8) . . ?
C26B C25 P2 118.9(7) . . ?
C26A C25 P2 116.0(6) . . ?
C30 C25 P2 118.3(4) . . ?
C18 C13 C14 113.9(4) . . ?
C18 C13 P1 112.4(4) . . ?
C14 C13 P1 117.7(3) . . ?
C18 C13 H13 103.6 . . ?
C14 C13 H13 103.6 . . ?
P1 C13 H13 103.6 . . ?
C3 C2 C1 111.8(4) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C13 C14 C15 111.4(4) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C11 C12 C7 111.0(5) . . ?
C11 C12 H12A 109.4 . . ?
C7 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C7 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C31 C32 C33 110.3(4) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C22 C21 C20 111.4(4) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C4 C3 C2 110.9(4) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C22 C23 C24 111.5(4) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C4 C5 C6 111.8(4) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C7 C8 C9 112.4(5) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C34 C35 C36 111.3(5) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C5 C4 C3 110.8(4) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C10 C9 C8 111.4(5) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C35 C34 C33 111.9(4) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C33 C32 111.7(5) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C21 C22 C23 110.3(4) . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C16 C17 C18 111.8(5) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C13 C18 C17 113.4(5) . . ?
C13 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C13 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C11 C10 C9 111.4(5) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 112.9(5) . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C16 C15 C14 116.0(5) . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C28 C27 C26B 114.0(7) . . ?
C28 C27 C26A 111.5(8) . . ?
C26B C27 C26A 37.0(7) . . ?
C15 C16 C17 111.7(6) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C29B C29A C28 63(2) . . ?
C29B C29A C30 81(2) . . ?
C28 C29A C30 114.9(12) . . ?
C29B C28 C29A 32.5(9) . . ?
C29B C28 C27 121.0(10) . . ?
C29A C28 C27 118.1(9) . . ?
C26B C26A C25 68.4(11) . . ?
C26B C26A C27 69.0(12) . . ?
C25 C26A C27 111.4(9) . . ?
C29A C29B C28 84(3) . . ?
C29A C29B C30 70(2) . . ?
C28 C29B C30 119.5(13) . . ?
C26A C26B C25 69.1(11) . . ?
C26A C26B C27 74.0(14) . . ?
C25 C26B C27 114.6(10) . . ?

_refine_diff_density_max         0.862
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.084

