# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_mjl18292_0m
_database_code_depnum_ccdc_archive 'CCDC 1861678'
loop_
_audit_author_name
_audit_author_address
'Dao-qian Chen'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2018-08-13 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;
_audit_creation_date             2018-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 Br F3 O2'
_chemical_formula_sum            'C17 H16 Br F3 O2'
_chemical_formula_weight         389.21
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Br Br -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.2353(4)
_cell_length_b                   7.7873(4)
_cell_length_c                   17.3098(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.759(3)
_cell_angle_gamma                90
_cell_volume                     840.42(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6877
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.77
_cell_measurement_theta_min      4.446
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    2.505
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1363 before and 0.0802 after correction. The Ratio of minimum to maximum transmission is 0.6568. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8561
_diffrn_reflns_point_group_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.952
_diffrn_reflns_theta_min         4.445
_diffrn_ambient_temperature      169.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.631
_reflns_Friedel_fraction_full    0.747
_reflns_Friedel_fraction_max     0.732
_reflns_number_gt                2608
_reflns_number_total             2803
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 934 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.052(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2803
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.2708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.16701(8) 0.30688(8) 0.22179(3) 0.0709(2) Uani 1 1 d . . . . .
F1 F 0.5730(5) 0.5521(7) 0.8969(3) 0.1197(17) Uani 1 1 d . . . . .
F2 F 0.3984(6) 0.7814(7) 0.9175(2) 0.1056(13) Uani 1 1 d . . . . .
F3 F 0.4224(6) 0.5920(7) 1.0045(3) 0.1098(15) Uani 1 1 d . . . . .
O1 O 0.3687(4) 0.2950(6) 0.74206(15) 0.0514(6) Uani 1 1 d . . . . .
O2 O 0.2181(5) 0.5497(5) 0.90130(19) 0.0606(8) Uani 1 1 d . . . . .
C1 C 0.3977(9) 0.6137(9) 0.9278(3) 0.0718(14) Uani 1 1 d . . . . .
C2 C 0.0842(8) 0.3004(13) 0.9699(3) 0.0796(14) Uani 1 1 d . . . . .
H2A H 0.164535 0.338679 1.015766 0.119 Uiso 1 1 calc GR . . . .
H2B H 0.077319 0.174648 0.969360 0.119 Uiso 1 1 calc GR . . . .
H2C H -0.061547 0.347400 0.971088 0.119 Uiso 1 1 calc GR . . . .
C3 C 0.1957(7) 0.3628(7) 0.8979(3) 0.0600(13) Uani 1 1 d . . . . .
H3 H 0.340675 0.308598 0.894683 0.072 Uiso 1 1 calc R . . . .
C4 C 0.0705(6) 0.3274(9) 0.8250(3) 0.0611(12) Uani 1 1 d . . . . .
H4A H 0.046539 0.201972 0.821048 0.073 Uiso 1 1 calc R . . . .
H4B H -0.071853 0.382703 0.829154 0.073 Uiso 1 1 calc R . . . .
C5 C 0.1718(7) 0.3872(7) 0.7523(3) 0.0564(11) Uani 1 1 d . . . . .
H5A H 0.073821 0.366335 0.707840 0.068 Uiso 1 1 calc R . . . .
H5B H 0.200954 0.512033 0.755426 0.068 Uiso 1 1 calc R . . . .
C6 C 0.4726(5) 0.3135(8) 0.6739(2) 0.0440(8) Uani 1 1 d . . . . .
C7 C 0.4041(6) 0.4203(6) 0.6136(3) 0.0485(10) Uani 1 1 d . . . . .
H7 H 0.279760 0.489488 0.619094 0.058 Uiso 1 1 calc R . . . .
C8 C 0.5185(7) 0.4242(6) 0.5463(2) 0.0482(10) Uani 1 1 d . . . . .
H8 H 0.469358 0.496749 0.505696 0.058 Uiso 1 1 calc R . . . .
C9 C 0.7033(5) 0.3268(6) 0.5347(2) 0.0405(8) Uani 1 1 d . . . . .
C10 C 0.7708(6) 0.2242(6) 0.5966(2) 0.0461(9) Uani 1 1 d . . . . .
H10 H 0.896720 0.156642 0.591663 0.055 Uiso 1 1 calc R . . . .
C11 C 0.6585(6) 0.2189(6) 0.6649(3) 0.0490(10) Uani 1 1 d . . . . .
H11 H 0.709617 0.149293 0.706314 0.059 Uiso 1 1 calc R . . . .
C12 C 0.8165(5) 0.3257(7) 0.4604(2) 0.0429(8) Uani 1 1 d . . . . .
C13 C 0.7221(6) 0.3928(6) 0.3928(3) 0.0505(10) Uani 1 1 d . . . . .
H13 H 0.583344 0.442731 0.395380 0.061 Uiso 1 1 calc R . . . .
C14 C 0.8241(7) 0.3886(7) 0.3228(3) 0.0560(11) Uani 1 1 d . . . . .
H14 H 0.755568 0.435027 0.278142 0.067 Uiso 1 1 calc R . . . .
C15 C 1.0256(6) 0.3171(8) 0.3174(2) 0.0521(9) Uani 1 1 d . . . . .
C16 C 1.1255(7) 0.2502(6) 0.3827(3) 0.0549(11) Uani 1 1 d . . . . .
H16 H 1.264093 0.200372 0.379293 0.066 Uiso 1 1 calc R . . . .
C17 C 1.0230(6) 0.2564(6) 0.4528(3) 0.0500(11) Uani 1 1 d . . . . .
H17 H 1.094446 0.212208 0.497313 0.060 Uiso 1 1 calc R . . . .


_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
Br1 C15 1.886(4) . ?
F1 C1 1.313(7) . ?
F2 C1 1.319(8) . ?
F3 C1 1.345(7) . ?
O1 C5 1.436(5) . ?
O1 C6 1.361(4) . ?
O2 C1 1.303(6) . ?
O2 C3 1.463(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.515(7) . ?
C3 H3 1.0000 . ?
C3 C4 1.501(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.490(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.396(6) . ?
C6 C11 1.384(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(6) . ?
C9 C10 1.397(6) . ?
C9 C12 1.475(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(6) . ?
C12 C17 1.404(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(6) . ?
C15 C16 1.386(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(7) . ?
C17 H17 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
C6 O1 C5 118.1(4) . . ?
C1 O2 C3 118.4(4) . . ?
F1 C1 F2 107.6(5) . . ?
F1 C1 F3 105.7(5) . . ?
F2 C1 F3 104.9(5) . . ?
O2 C1 F1 115.7(5) . . ?
O2 C1 F2 109.6(5) . . ?
O2 C1 F3 112.7(5) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
O2 C3 C2 109.3(5) . . ?
O2 C3 H3 109.6 . . ?
O2 C3 C4 105.4(4) . . ?
C2 C3 H3 109.6 . . ?
C4 C3 C2 113.2(4) . . ?
C4 C3 H3 109.6 . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 C3 115.5(4) . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
O1 C5 C4 108.7(4) . . ?
O1 C5 H5A 109.9 . . ?
O1 C5 H5B 109.9 . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
O1 C6 C7 124.5(4) . . ?
O1 C6 C11 116.7(4) . . ?
C11 C6 C7 118.8(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.3(4) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 118.4 . . ?
C7 C8 C9 123.3(4) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C10 116.2(4) . . ?
C8 C9 C12 122.3(4) . . ?
C10 C9 C12 121.5(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C9 121.6(3) . . ?
C17 C12 C9 122.3(3) . . ?
C17 C12 C13 116.0(4) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.1(4) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 Br1 120.9(3) . . ?
C14 C15 C16 119.7(4) . . ?
C16 C15 Br1 119.3(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 H17 118.9 . . ?
C16 C17 C12 122.2(4) . . ?
C16 C17 H17 118.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_d8v18266_0m
_database_code_depnum_ccdc_archive 'CCDC 1861680'
loop_
_audit_author_name
_audit_author_address
'Dao-qian Chen'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2018-08-13 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H21 N O7 S'
_chemical_formula_weight         455.47

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.6202(4)
_cell_length_b                   6.3770(2)
_cell_length_c                   16.3385(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.2520(10)
_cell_angle_gamma                90
_cell_volume                     1095.07(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5464
_cell_measurement_theta_min      4.916
_cell_measurement_theta_max      53.370

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.193
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            12950
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.519
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             4234
_reflns_number_gt                3341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.973

_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-2013 (Sheldrick, 2013)'
_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)+(0.0609P)²+0.0511P] 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
_refine_ls_extinction_coef       0.045(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1250 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.07(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4234
_refine_ls_number_parameters     291
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
S1 S 0.24725(8) 0.28276(19) 0.02110(6) 0.0935(4) Uani 1 1 d . . . . .
O1 O 0.2582(2) 0.6146(4) 0.25706(14) 0.0786(6) Uani 1 1 d . . . . .
O2 O 0.3339(3) 0.9419(4) 0.26098(17) 0.1035(9) Uani 1 1 d . . . . .
O3 O 0.14177(19) 0.4001(4) 0.05970(13) 0.0819(7) Uani 1 1 d . . . . .
O4 O 0.2469(3) 0.3767(7) -0.05669(15) 0.1380(15) Uani 1 1 d . . . . .
O5 O 0.2327(3) 0.0615(6) 0.0279(2) 0.1288(12) Uani 1 1 d . . . . .
O6 O 0.7864(4) 0.3874(14) 0.2751(3) 0.215(4) Uani 1 1 d . . . . .
O7 O 0.7533(5) 0.7073(14) 0.2362(3) 0.195(3) Uani 1 1 d . . . . .
N1 N 0.7268(4) 0.5199(15) 0.2353(3) 0.145(2) Uani 1 1 d . . . . .
C1 C 0.1536(3) 0.6905(6) 0.1971(2) 0.0818(9) Uani 1 1 d . . . . .
H1A H 0.1851 0.7324 0.1467 0.098 Uiso 1 1 calc R U . . .
H1B H 0.1145 0.8115 0.2192 0.098 Uiso 1 1 calc R U . . .
C2 C 0.0580(3) 0.5191(6) 0.1791(2) 0.0825(10) Uani 1 1 d . . . . .
H2A H -0.0158 0.5765 0.1445 0.099 Uiso 1 1 calc R U . . .
H2B H 0.0309 0.4769 0.2308 0.099 Uiso 1 1 calc R U . . .
C3 C 0.0995(3) 0.3254(6) 0.13733(19) 0.0763(9) Uani 1 1 d . . . . .
H3 H 0.1703 0.2578 0.1726 0.092 Uiso 1 1 calc R U . . .
C4 C -0.0075(3) 0.1728(8) 0.1161(3) 0.1051(12) Uani 1 1 d . . . . .
H4A H -0.0775 0.2416 0.0831 0.158 Uiso 1 1 calc R U . . .
H4B H -0.0344 0.1213 0.1660 0.158 Uiso 1 1 calc R U . . .
H4C H 0.0209 0.0576 0.0856 0.158 Uiso 1 1 calc R U . . .
C5 C 0.3437(3) 0.7616(6) 0.28420(19) 0.0763(8) Uani 1 1 d . . . . .
C6 C 0.4501(3) 0.6829(5) 0.34403(18) 0.0690(7) Uani 1 1 d . . . . .
C7 C 0.5488(3) 0.8192(5) 0.3708(2) 0.0795(9) Uani 1 1 d . . . . .
H7 H 0.5447 0.9565 0.3514 0.095 Uiso 1 1 calc R U . . .
C8 C 0.6523(3) 0.7567(5) 0.4252(2) 0.0771(8) Uani 1 1 d . . . . .
H8 H 0.7177 0.8515 0.4413 0.092 Uiso 1 1 calc R U . . .
C9 C 0.6611(3) 0.5539(5) 0.45672(19) 0.0662(7) Uani 1 1 d . . . . .
C10 C 0.5618(3) 0.4173(5) 0.4299(2) 0.0720(8) Uani 1 1 d . . . . .
H10 H 0.5649 0.2810 0.4504 0.086 Uiso 1 1 calc R U . . .
C11 C 0.4584(3) 0.4784(5) 0.37343(19) 0.0720(8) Uani 1 1 d . . . . .
H11 H 0.3945 0.3825 0.3552 0.086 Uiso 1 1 calc R U . . .
C12 C 0.7735(3) 0.4880(5) 0.51502(18) 0.0694(8) Uani 1 1 d . . . . .
C13 C 0.8335(3) 0.6262(6) 0.5740(2) 0.0854(10) Uani 1 1 d . . . . .
H13 H 0.7998 0.7597 0.5782 0.102 Uiso 1 1 calc R U . . .
C14 C 0.9413(4) 0.5698(8) 0.6261(2) 0.1023(13) Uani 1 1 d . . . . .
H14 H 0.9807 0.6654 0.6645 0.123 Uiso 1 1 calc R U . . .
C15 C 0.9909(4) 0.3708(9) 0.6214(3) 0.1054(13) Uani 1 1 d . . . . .
H15 H 1.0629 0.3311 0.6574 0.126 Uiso 1 1 calc R U . . .
C16 C 0.9338(4) 0.2307(7) 0.5633(3) 0.1014(12) Uani 1 1 d . . . . .
H16 H 0.9673 0.0970 0.5594 0.122 Uiso 1 1 calc R U . . .
C17 C 0.8262(3) 0.2913(6) 0.5109(2) 0.0871(9) Uani 1 1 d . . . . .
H17 H 0.7881 0.1966 0.4717 0.104 Uiso 1 1 calc R U . . .
C18 C 0.3889(3) 0.3539(6) 0.08485(19) 0.0732(8) Uani 1 1 d . . . . .
C19 C 0.4310(4) 0.5588(6) 0.0844(2) 0.0906(11) Uani 1 1 d . . . . .
H19 H 0.3847 0.6595 0.0516 0.109 Uiso 1 1 calc R U . . .
C20 C 0.5430(4) 0.6106(8) 0.1336(3) 0.1044(13) Uani 1 1 d . . . . .
H20 H 0.5743 0.7469 0.1341 0.125 Uiso 1 1 calc R U . . .
C21 C 0.6071(3) 0.4595(11) 0.1813(2) 0.1012(14) Uani 1 1 d . . . . .
C22 C 0.5667(4) 0.2613(10) 0.1823(3) 0.1185(17) Uani 1 1 d . . . . .
H22 H 0.6134 0.1619 0.2155 0.142 Uiso 1 1 calc R U . . .
C23 C 0.4550(3) 0.2062(7) 0.1335(3) 0.1032(13) Uani 1 1 d . . . . .
H23 H 0.4250 0.0692 0.1337 0.124 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
S1 O4 1.405(3) . ?
S1 O5 1.426(4) . ?
S1 O3 1.554(2) . ?
S1 C18 1.762(3) . ?
O1 C5 1.336(4) . ?
O1 C1 1.454(4) . ?
O2 C5 1.211(4) . ?
O3 C3 1.484(4) . ?
O6 N1 1.191(9) . ?
O7 N1 1.228(9) . ?
N1 C21 1.490(6) . ?
C1 C2 1.492(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.507(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.498(5) . ?
C3 H3 0.9800 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.472(4) . ?
C6 C7 1.383(4) . ?
C6 C11 1.388(5) . ?
C7 C8 1.370(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(4) . ?
C9 C12 1.478(4) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.379(5) . ?
C12 C13 1.391(4) . ?
C13 C14 1.373(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.361(5) . ?
C18 C19 1.382(5) . ?
C19 C20 1.377(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.360(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.335(7) . ?
C22 C23 1.377(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S1 O5 120.4(2) . . ?
O4 S1 O3 104.69(16) . . ?
O5 S1 O3 110.63(19) . . ?
O4 S1 C18 108.43(19) . . ?
O5 S1 C18 107.55(18) . . ?
O3 S1 C18 103.90(14) . . ?
C5 O1 C1 114.0(3) . . ?
C3 O3 S1 121.1(2) . . ?
O6 N1 O7 125.5(6) . . ?
O6 N1 C21 118.8(8) . . ?
O7 N1 C21 115.7(7) . . ?
O1 C1 C2 108.8(3) . . ?
O1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 C3 117.1(3) . . ?
C1 C2 H2A 108.0 . . ?
C3 C2 H2A 108.0 . . ?
C1 C2 H2B 108.0 . . ?
C3 C2 H2B 108.0 . . ?
H2A C2 H2B 107.3 . . ?
O3 C3 C4 108.8(3) . . ?
O3 C3 C2 105.5(3) . . ?
C4 C3 C2 112.1(3) . . ?
O3 C3 H3 110.1 . . ?
C4 C3 H3 110.1 . . ?
C2 C3 H3 110.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 O1 122.6(3) . . ?
O2 C5 C6 123.7(3) . . ?
O1 C5 C6 113.7(3) . . ?
C7 C6 C11 118.3(3) . . ?
C7 C6 C5 118.0(3) . . ?
C11 C6 C5 123.7(3) . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 117.3(3) . . ?
C10 C9 C12 122.1(3) . . ?
C8 C9 C12 120.6(3) . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C6 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C17 C12 C13 117.5(3) . . ?
C17 C12 C9 121.5(3) . . ?
C13 C12 C9 120.9(3) . . ?
C14 C13 C12 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.3(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C12 C17 C16 122.0(4) . . ?
C12 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C23 C18 C19 121.2(3) . . ?
C23 C18 S1 119.5(3) . . ?
C19 C18 S1 119.3(3) . . ?
C20 C19 C18 118.5(4) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C22 C21 C20 122.8(4) . . ?
C22 C21 N1 119.1(6) . . ?
C20 C21 N1 118.1(6) . . ?
C21 C22 C23 119.1(4) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C18 C23 C22 119.4(4) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 S1 O3 C3 170.9(3) . . . . ?
O5 S1 O3 C3 39.7(3) . . . . ?
C18 S1 O3 C3 -75.4(3) . . . . ?
C5 O1 C1 C2 -173.7(3) . . . . ?
O1 C1 C2 C3 -64.8(4) . . . . ?
S1 O3 C3 C4 -89.5(3) . . . . ?
S1 O3 C3 C2 150.0(2) . . . . ?
C1 C2 C3 O3 -56.9(3) . . . . ?
C1 C2 C3 C4 -175.2(3) . . . . ?
C1 O1 C5 O2 0.4(4) . . . . ?
C1 O1 C5 C6 -179.3(2) . . . . ?
O2 C5 C6 C7 -4.7(5) . . . . ?
O1 C5 C6 C7 175.0(3) . . . . ?
O2 C5 C6 C11 177.0(3) . . . . ?
O1 C5 C6 C11 -3.4(4) . . . . ?
C11 C6 C7 C8 -0.3(5) . . . . ?
C5 C6 C7 C8 -178.8(3) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C7 C8 C9 C12 179.7(3) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C12 C9 C10 C11 -178.2(3) . . . . ?
C9 C10 C11 C6 -2.0(5) . . . . ?
C7 C6 C11 C10 1.8(4) . . . . ?
C5 C6 C11 C10 -179.9(3) . . . . ?
C10 C9 C12 C17 38.0(4) . . . . ?
C8 C9 C12 C17 -140.7(3) . . . . ?
C10 C9 C12 C13 -144.8(3) . . . . ?
C8 C9 C12 C13 36.4(4) . . . . ?
C17 C12 C13 C14 0.2(5) . . . . ?
C9 C12 C13 C14 -177.1(3) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C13 C12 C17 C16 0.5(5) . . . . ?
C9 C12 C17 C16 177.7(3) . . . . ?
C15 C16 C17 C12 -0.2(6) . . . . ?
O4 S1 C18 C23 -136.8(3) . . . . ?
O5 S1 C18 C23 -5.1(4) . . . . ?
O3 S1 C18 C23 112.2(3) . . . . ?
O4 S1 C18 C19 43.0(3) . . . . ?
O5 S1 C18 C19 174.7(3) . . . . ?
O3 S1 C18 C19 -67.9(3) . . . . ?
C23 C18 C19 C20 0.9(5) . . . . ?
S1 C18 C19 C20 -178.9(3) . . . . ?
C18 C19 C20 C21 -0.7(6) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C19 C20 C21 N1 -178.8(3) . . . . ?
O6 N1 C21 C22 3.4(7) . . . . ?
O7 N1 C21 C22 -174.6(5) . . . . ?
O6 N1 C21 C20 -177.2(4) . . . . ?
O7 N1 C21 C20 4.7(6) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
N1 C21 C22 C23 178.9(4) . . . . ?
C19 C18 C23 C22 -0.8(6) . . . . ?
S1 C18 C23 C22 179.0(3) . . . . ?
C21 C22 C23 C18 0.6(7) . . . . ?

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
C23 H23 O2 0.93 2.55 3.098(5) 118.2 1_545
C20 H20 O4 0.93 2.57 3.200(5) 125.8 2_655
C4 H4C O5 0.96 2.56 3.185(6) 122.8 .

_refine_diff_density_max         0.123
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.022

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_cu_d8v18179_0m
_database_code_depnum_ccdc_archive 'CCDC 1861679'
loop_
_audit_author_name
_audit_author_address
'Dao-qian Chen'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2018-08-13 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H17 F3 O3'
_chemical_formula_weight         338.32

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   6.4981(3)
_cell_length_b                   15.2542(6)
_cell_length_c                   17.1460(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1699.57(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      5.154
_cell_measurement_theta_max      133.629

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.950
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4935
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            28617
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.879
_diffrn_reflns_theta_max         66.982
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             3007
_reflns_number_gt                2811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.978

_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-2013 (Sheldrick, 2013)'
_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)+(0.0873P)²+0.0803P] 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
_refine_ls_extinction_coef       0.043(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1117 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.02(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3007
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
F1 F 0.5583(5) 0.5509(2) 0.99414(14) 0.1434(10) Uani 1 1 d . . . . .
F2 F 0.5523(4) 0.6855(2) 0.96969(17) 0.1428(10) Uani 1 1 d . . . . .
F3 F 0.8116(4) 0.6323(2) 1.02276(12) 0.1479(12) Uani 1 1 d . . . . .
O1 O 0.2627(4) 0.71337(18) 0.68260(12) 0.0992(7) Uani 1 1 d . . . . .
O2 O 0.5770(3) 0.65593(14) 0.67296(10) 0.0775(5) Uani 1 1 d . . . . .
O3 O 0.7477(3) 0.59661(13) 0.90079(10) 0.0811(6) Uani 1 1 d . . . . .
C1 C 0.0973(5) 0.5679(2) 0.2887(2) 0.0869(8) Uani 1 1 d . . . . .
H1 H -0.0131 0.5584 0.3222 0.104 Uiso 1 1 calc R U . . .
C2 C 0.0741(6) 0.5524(2) 0.2097(2) 0.0984(10) Uani 1 1 d . . . . .
H2 H -0.0515 0.5327 0.1906 0.118 Uiso 1 1 calc R U . . .
C3 C 0.2353(7) 0.5660(2) 0.1595(2) 0.1030(10) Uani 1 1 d . . . . .
H3 H 0.2189 0.5554 0.1065 0.124 Uiso 1 1 calc R U . . .
C4 C 0.4216(6) 0.5955(2) 0.18771(19) 0.0968(10) Uani 1 1 d . . . . .
H4 H 0.5308 0.6048 0.1536 0.116 Uiso 1 1 calc R U . . .
C5 C 0.4462(5) 0.6113(2) 0.26676(17) 0.0841(8) Uani 1 1 d . . . . .
H5 H 0.5722 0.6312 0.2854 0.101 Uiso 1 1 calc R U . . .
C6 C 0.2843(5) 0.59758(17) 0.31870(16) 0.0751(7) Uani 1 1 d . . . . .
C7 C 0.3126(4) 0.61460(16) 0.40302(15) 0.0711(6) Uani 1 1 d . . . . .
C8 C 0.4996(4) 0.59954(19) 0.43937(16) 0.0762(7) Uani 1 1 d . . . . .
H8 H 0.6086 0.5769 0.4105 0.091 Uiso 1 1 calc R U . . .
C9 C 0.5273(4) 0.61751(18) 0.51758(16) 0.0753(7) Uani 1 1 d . . . . .
H9 H 0.6539 0.6065 0.5409 0.090 Uiso 1 1 calc R U . . .
C10 C 0.3675(4) 0.65194(17) 0.56165(15) 0.0706(6) Uani 1 1 d . . . . .
C11 C 0.1772(4) 0.66642(18) 0.52604(16) 0.0769(7) Uani 1 1 d . . . . .
H11 H 0.0683 0.6890 0.5550 0.092 Uiso 1 1 calc R U . . .
C12 C 0.1504(4) 0.64743(19) 0.44836(17) 0.0775(7) Uani 1 1 d . . . . .
H12 H 0.0225 0.6565 0.4255 0.093 Uiso 1 1 calc R U . . .
C13 C 0.3928(4) 0.67685(18) 0.64430(16) 0.0748(7) Uani 1 1 d . . . . .
C14 C 0.6073(4) 0.6750(2) 0.75444(15) 0.0787(7) Uani 1 1 d . . . . .
H14A H 0.5112 0.6416 0.7859 0.094 Uiso 1 1 calc R U . . .
H14B H 0.5849 0.7369 0.7643 0.094 Uiso 1 1 calc R U . . .
C15 C 0.8256(4) 0.6501(2) 0.77451(15) 0.0779(7) Uani 1 1 d . . . . .
H15A H 0.9193 0.6856 0.7438 0.093 Uiso 1 1 calc R U . . .
H15B H 0.8481 0.5893 0.7605 0.093 Uiso 1 1 calc R U . . .
C16 C 0.8743(4) 0.66237(19) 0.86001(16) 0.0756(7) Uani 1 1 d . . . . .
H16 H 0.8324 0.7213 0.8764 0.091 Uiso 1 1 calc R U . . .
C17 C 1.0972(5) 0.6486(3) 0.8794(2) 0.0991(10) Uani 1 1 d . . . . .
H17A H 1.1146 0.6484 0.9350 0.149 Uiso 1 1 calc R U . . .
H17B H 1.1776 0.6951 0.8571 0.149 Uiso 1 1 calc R U . . .
H17C H 1.1421 0.5934 0.8585 0.149 Uiso 1 1 calc R U . . .
C18 C 0.6742(5) 0.6157(2) 0.96957(17) 0.0881(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C18 1.312(4) . ?
F2 C18 1.327(4) . ?
F3 C18 1.302(4) . ?
O1 C13 1.207(3) . ?
O2 C13 1.332(3) . ?
O2 C14 1.441(3) . ?
O3 C18 1.305(3) . ?
O3 C16 1.474(3) . ?
C1 C2 1.382(5) . ?
C1 C6 1.395(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.480(4) . ?
C7 C8 1.385(4) . ?
C7 C12 1.402(4) . ?
C8 C9 1.380(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(4) . ?
C10 C13 1.476(4) . ?
C11 C12 1.374(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C15 1.509(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.511(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.501(4) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 O2 C14 115.6(2) . . ?
C18 O3 C16 118.8(2) . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.1(3) . . ?
C1 C6 C7 121.7(3) . . ?
C5 C6 C7 120.2(3) . . ?
C8 C7 C12 118.0(2) . . ?
C8 C7 C6 121.3(2) . . ?
C12 C7 C6 120.7(2) . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 119.0(2) . . ?
C9 C10 C13 122.5(3) . . ?
C11 C10 C13 118.5(2) . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
O1 C13 O2 122.6(3) . . ?
O1 C13 C10 124.2(3) . . ?
O2 C13 C10 113.1(2) . . ?
O2 C14 C15 107.4(2) . . ?
O2 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
O2 C14 H14B 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C14 C15 C16 112.8(2) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
O3 C16 C17 109.8(3) . . ?
O3 C16 C15 105.0(2) . . ?
C17 C16 C15 113.5(3) . . ?
O3 C16 H16 109.5 . . ?
C17 C16 H16 109.5 . . ?
C15 C16 H16 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F3 C18 O3 115.2(3) . . ?
F3 C18 F1 108.4(3) . . ?
O3 C18 F1 109.4(3) . . ?
F3 C18 F2 104.6(3) . . ?
O3 C18 F2 113.5(3) . . ?
F1 C18 F2 105.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0(5) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C2 C1 C6 C7 180.0(3) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C4 C5 C6 C7 180.0(3) . . . . ?
C1 C6 C7 C8 146.1(3) . . . . ?
C5 C6 C7 C8 -34.1(4) . . . . ?
C1 C6 C7 C12 -34.6(4) . . . . ?
C5 C6 C7 C12 145.3(3) . . . . ?
C12 C7 C8 C9 -1.0(4) . . . . ?
C6 C7 C8 C9 178.4(3) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C8 C9 C10 C13 -176.5(3) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C13 C10 C11 C12 177.3(2) . . . . ?
C10 C11 C12 C7 -0.9(4) . . . . ?
C8 C7 C12 C11 1.7(4) . . . . ?
C6 C7 C12 C11 -177.6(3) . . . . ?
C14 O2 C13 O1 3.5(4) . . . . ?
C14 O2 C13 C10 -177.3(2) . . . . ?
C9 C10 C13 O1 173.8(3) . . . . ?
C11 C10 C13 O1 -4.0(4) . . . . ?
C9 C10 C13 O2 -5.4(4) . . . . ?
C11 C10 C13 O2 176.8(2) . . . . ?
C13 O2 C14 C15 -177.8(2) . . . . ?
O2 C14 C15 C16 -176.8(2) . . . . ?
C18 O3 C16 C17 91.5(3) . . . . ?
C18 O3 C16 C15 -146.1(3) . . . . ?
C14 C15 C16 O3 67.1(3) . . . . ?
C14 C15 C16 C17 -172.9(3) . . . . ?
C16 O3 C18 F3 -60.7(4) . . . . ?
C16 O3 C18 F1 176.9(3) . . . . ?
C16 O3 C18 F2 59.8(4) . . . . ?

_refine_diff_density_max         0.137
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.032

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_mjl18631_0m
_database_code_depnum_ccdc_archive 'CCDC 1889065'
loop_
_audit_author_name
_audit_author_address
'qian chen'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2019-01-07 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;
_audit_creation_date             2018-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H31 Ag N2 P, F6 P'
_chemical_formula_sum            'C24 H31 Ag F6 N2 P2'
_chemical_formula_weight         631.32
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.0963 3.3588 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   15.2770(4)
_cell_length_b                   8.0788(2)
_cell_length_c                   21.7171(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.4810(10)
_cell_angle_gamma                90
_cell_volume                     2651.01(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9573
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.939
_cell_measurement_theta_min      3.582
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.512
_exptl_absorpt_coefficient_mu    5.160
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1876 before and 0.0991 after correction. The Ratio of minimum to maximum transmission is 0.6221. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26082
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.935
_diffrn_reflns_theta_min         4.076
_diffrn_ambient_temperature      169.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                8220
_reflns_number_total             8710
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.103(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8710
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+0.5431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.897(11)
 0.103(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C15(H15), C16(H16), C17(H17),
 C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45),
 C46(H46), C47(H47), C48(H48)
3.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.73663(3) 0.78607(6) 0.48688(2) 0.02522(14) Uani 1 1 d . . . . .
P1 P 0.79068(12) 0.68989(18) 0.39680(8) 0.0191(3) Uani 1 1 d . . . . .
N1 N 0.7233(4) 1.0088(6) 0.5499(2) 0.0225(11) Uani 1 1 d . . . . .
N2 N 0.6313(4) 0.7230(7) 0.5508(3) 0.0263(13) Uani 1 1 d . . . . .
C1 C 0.9003(5) 0.5875(8) 0.4195(3) 0.0257(15) Uani 1 1 d . . . . .
C2 C 0.7929(5) 0.8615(8) 0.3387(3) 0.0264(15) Uani 1 1 d . . . . .
C3 C 0.7184(4) 0.5315(7) 0.3571(3) 0.0223(13) Uani 1 1 d . . . . .
C4 C 0.6484(5) 0.4750(9) 0.3866(4) 0.0375(18) Uani 1 1 d . . . . .
H4 H 0.641525 0.516963 0.426427 0.045 Uiso 1 1 calc R . . . .
C5 C 0.5886(6) 0.3581(11) 0.3581(4) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.541564 0.321072 0.378807 0.059 Uiso 1 1 calc R . . . .
C6 C 0.5972(6) 0.2959(9) 0.3005(4) 0.041(2) Uani 1 1 d . . . . .
H6 H 0.556257 0.216484 0.281134 0.049 Uiso 1 1 calc R . . . .
C7 C 0.6656(5) 0.3498(9) 0.2712(4) 0.0326(16) Uani 1 1 d . . . . .
H7 H 0.671444 0.307662 0.231211 0.039 Uiso 1 1 calc R . . . .
C8 C 0.7261(5) 0.4645(8) 0.2990(3) 0.0274(15) Uani 1 1 d . . . . .
H8 H 0.773617 0.498205 0.278199 0.033 Uiso 1 1 calc R . . . .
C9 C 0.6972(6) 0.8875(9) 0.3074(4) 0.0406(19) Uani 1 1 d . . . . .
H9A H 0.677940 0.791585 0.281242 0.061 Uiso 1 1 calc GR . . . .
H9B H 0.693730 0.987430 0.281575 0.061 Uiso 1 1 calc GR . . . .
H9C H 0.658626 0.900112 0.339403 0.061 Uiso 1 1 calc GR . . . .
C10 C 0.8527(6) 0.8340(9) 0.2896(4) 0.0354(18) Uani 1 1 d . . . . .
H10A H 0.914062 0.822223 0.309880 0.053 Uiso 1 1 calc GR . . . .
H10B H 0.848146 0.928896 0.261181 0.053 Uiso 1 1 calc GR . . . .
H10C H 0.834439 0.733203 0.266058 0.053 Uiso 1 1 calc GR . . . .
C11 C 0.8223(6) 1.0218(9) 0.3747(4) 0.0381(19) Uani 1 1 d . . . . .
H11A H 0.781562 1.045823 0.404376 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.821818 1.113899 0.345272 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.882304 1.007207 0.397197 0.057 Uiso 1 1 calc GR . . . .
C12 C 0.9395(5) 0.4982(10) 0.3679(4) 0.0387(18) Uani 1 1 d . . . . .
H12A H 0.898955 0.410709 0.350228 0.058 Uiso 1 1 calc GR . . . .
H12B H 0.996583 0.449146 0.385090 0.058 Uiso 1 1 calc GR . . . .
H12C H 0.948222 0.577426 0.335120 0.058 Uiso 1 1 calc GR . . . .
C13 C 0.9661(5) 0.7160(9) 0.4512(4) 0.0342(17) Uani 1 1 d . . . . .
H13A H 0.980194 0.795979 0.420133 0.051 Uiso 1 1 calc GR . . . .
H13B H 1.020371 0.660119 0.470066 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.939619 0.774095 0.483503 0.051 Uiso 1 1 calc GR . . . .
C14 C 0.8834(5) 0.4575(9) 0.4685(3) 0.0372(17) Uani 1 1 d . . . . .
H14A H 0.863992 0.513275 0.504167 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.938130 0.396203 0.482316 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.837346 0.380425 0.449981 0.056 Uiso 1 1 calc GR . . . .
C15 C 0.7741(5) 1.1422(9) 0.5504(3) 0.0343(17) Uani 1 1 d . . . . .
H15 H 0.815458 1.147626 0.521792 0.041 Uiso 1 1 calc R . . . .
C16 C 0.7694(6) 1.2747(9) 0.5908(4) 0.0372(19) Uani 1 1 d . . . . .
H16 H 0.807785 1.367289 0.591092 0.045 Uiso 1 1 calc R . . . .
C17 C 0.7077(6) 1.2660(10) 0.6297(4) 0.0396(19) Uani 1 1 d . . . . .
H17 H 0.701273 1.356052 0.656853 0.048 Uiso 1 1 calc R . . . .
C18 C 0.6542(5) 1.1286(9) 0.6306(3) 0.0329(16) Uani 1 1 d . . . . .
H18 H 0.611927 1.122009 0.658463 0.040 Uiso 1 1 calc R . . . .
C19 C 0.6639(4) 0.9998(8) 0.5894(3) 0.0227(14) Uani 1 1 d . . . . .
C20 C 0.6104(4) 0.8457(8) 0.5884(3) 0.0235(14) Uani 1 1 d . . . . .
C21 C 0.5426(5) 0.8273(10) 0.6237(4) 0.0339(17) Uani 1 1 d . . . . .
H21 H 0.528557 0.914938 0.649723 0.041 Uiso 1 1 calc R . . . .
C22 C 0.4958(6) 0.6818(10) 0.6209(4) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.448665 0.668302 0.644538 0.052 Uiso 1 1 calc R . . . .
C23 C 0.5179(6) 0.5554(11) 0.5834(4) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.487513 0.452511 0.581310 0.055 Uiso 1 1 calc R . . . .
C24 C 0.5848(6) 0.5824(9) 0.5492(4) 0.0364(18) Uani 1 1 d . . . . .
H24 H 0.599232 0.496059 0.522726 0.044 Uiso 1 1 calc R . . . .
Ag2 Ag 0.20380(3) 0.31040(6) 0.45612(2) 0.02610(14) Uani 1 1 d . . . . .
P2 P 0.24577(12) 0.20311(18) 0.36460(8) 0.0191(4) Uani 1 1 d . . . . .
N3 N 0.2142(4) 0.5295(6) 0.5227(2) 0.0254(12) Uani 1 1 d . . . . .
N4 N 0.1095(4) 0.2616(7) 0.5270(3) 0.0234(12) Uani 1 1 d . . . . .
C25 C 0.1599(4) 0.0510(8) 0.3290(3) 0.0232(13) Uani 1 1 d . . . . .
C26 C 0.2690(5) 0.3724(8) 0.3100(3) 0.0252(14) Uani 1 1 d . . . . .
C27 C 0.3491(5) 0.0904(8) 0.3832(3) 0.0233(14) Uani 1 1 d . . . . .
C28 C 0.3933(5) 0.1033(11) 0.4436(3) 0.0389(19) Uani 1 1 d . . . . .
H28 H 0.370057 0.171281 0.473026 0.047 Uiso 1 1 calc R . . . .
C29 C 0.4718(6) 0.0164(14) 0.4611(4) 0.059(3) Uani 1 1 d . . . . .
H29 H 0.502065 0.025195 0.502466 0.071 Uiso 1 1 calc R . . . .
C30 C 0.5053(6) -0.0820(12) 0.4186(4) 0.054(2) Uani 1 1 d . . . . .
H30 H 0.558758 -0.141210 0.430895 0.065 Uiso 1 1 calc R . . . .
C31 C 0.4633(5) -0.0959(10) 0.3591(4) 0.0420(19) Uani 1 1 d . . . . .
H31 H 0.487174 -0.164657 0.330204 0.050 Uiso 1 1 calc R . . . .
C32 C 0.3851(4) -0.0092(9) 0.3406(3) 0.0299(16) Uani 1 1 d . . . . .
H32 H 0.356077 -0.017693 0.298920 0.036 Uiso 1 1 calc R . . . .
C33 C 0.3167(6) 0.3149(9) 0.2564(4) 0.0358(18) Uani 1 1 d . . . . .
H33A H 0.375243 0.271564 0.273363 0.054 Uiso 1 1 calc GR . . . .
H33B H 0.323430 0.408672 0.228883 0.054 Uiso 1 1 calc GR . . . .
H33C H 0.281968 0.227741 0.232819 0.054 Uiso 1 1 calc GR . . . .
C34 C 0.1829(5) 0.4601(9) 0.2843(3) 0.0338(16) Uani 1 1 d . . . . .
H34A H 0.196111 0.558368 0.260856 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.152075 0.493396 0.318796 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.145148 0.384741 0.256651 0.051 Uiso 1 1 calc GR . . . .
C35 C 0.3290(6) 0.4943(9) 0.3500(3) 0.0362(17) Uani 1 1 d . . . . .
H35A H 0.296753 0.543230 0.381274 0.054 Uiso 1 1 calc GR . . . .
H35B H 0.347524 0.582020 0.323501 0.054 Uiso 1 1 calc GR . . . .
H35C H 0.381390 0.435921 0.370846 0.054 Uiso 1 1 calc GR . . . .
C36 C 0.0690(4) 0.1240(9) 0.3348(3) 0.0281(15) Uani 1 1 d . . . . .
H36A H 0.062691 0.133917 0.378909 0.042 Uiso 1 1 calc GR . . . .
H36B H 0.022583 0.051152 0.313892 0.042 Uiso 1 1 calc GR . . . .
H36C H 0.063498 0.233709 0.315339 0.042 Uiso 1 1 calc GR . . . .
C37 C 0.1728(5) -0.1055(9) 0.3694(4) 0.0356(17) Uani 1 1 d . . . . .
H37A H 0.228188 -0.160028 0.363338 0.053 Uiso 1 1 calc GR . . . .
H37B H 0.123127 -0.181294 0.357383 0.053 Uiso 1 1 calc GR . . . .
H37C H 0.175279 -0.075079 0.413315 0.053 Uiso 1 1 calc GR . . . .
C38 C 0.1615(5) 0.0053(9) 0.2606(3) 0.0327(16) Uani 1 1 d . . . . .
H38A H 0.150905 0.104776 0.234708 0.049 Uiso 1 1 calc GR . . . .
H38B H 0.115116 -0.076421 0.247325 0.049 Uiso 1 1 calc GR . . . .
H38C H 0.219328 -0.041510 0.256038 0.049 Uiso 1 1 calc GR . . . .
C39 C 0.2654(5) 0.6610(9) 0.5170(3) 0.0335(17) Uani 1 1 d . . . . .
H39 H 0.304220 0.658617 0.486603 0.040 Uiso 1 1 calc R . . . .
C40 C 0.2639(6) 0.8018(9) 0.5542(4) 0.0362(19) Uani 1 1 d . . . . .
H40 H 0.302584 0.892294 0.550512 0.043 Uiso 1 1 calc R . . . .
C41 C 0.2053(6) 0.8056(8) 0.5959(4) 0.0337(18) Uani 1 1 d . . . . .
H41 H 0.201115 0.901153 0.620732 0.040 Uiso 1 1 calc R . . . .
C42 C 0.1521(5) 0.6701(9) 0.6018(3) 0.0300(16) Uani 1 1 d . . . . .
H42 H 0.110976 0.671869 0.630663 0.036 Uiso 1 1 calc R . . . .
C43 C 0.1592(4) 0.5312(8) 0.5651(3) 0.0225(14) Uani 1 1 d . . . . .
C44 C 0.1063(4) 0.3777(8) 0.5708(3) 0.0225(13) Uani 1 1 d . . . . .
C45 C 0.0579(5) 0.3551(10) 0.6190(3) 0.0327(16) Uani 1 1 d . . . . .
H45 H 0.057237 0.438441 0.649808 0.039 Uiso 1 1 calc R . . . .
C46 C 0.0102(6) 0.2098(9) 0.6223(4) 0.0353(18) Uani 1 1 d . . . . .
H46 H -0.024408 0.193553 0.654717 0.042 Uiso 1 1 calc R . . . .
C47 C 0.0139(5) 0.0888(9) 0.5774(3) 0.0354(17) Uani 1 1 d . . . . .
H47 H -0.017213 -0.012626 0.578596 0.043 Uiso 1 1 calc R . . . .
C48 C 0.0639(5) 0.1203(9) 0.5312(3) 0.0293(16) Uani 1 1 d . . . . .
H48 H 0.066481 0.037721 0.500374 0.035 Uiso 1 1 calc R . . . .
P3 P 0.88908(13) 0.7136(2) 0.67346(8) 0.0256(4) Uani 1 1 d . . . . .
F1 F 0.8998(4) 0.6747(7) 0.6027(2) 0.0644(16) Uani 1 1 d . . . . .
F2 F 0.8741(4) 0.9029(6) 0.6568(2) 0.0599(15) Uani 1 1 d . . . . .
F3 F 0.9928(4) 0.7424(8) 0.6884(3) 0.0596(14) Uani 1 1 d . . . . .
F4 F 0.9023(4) 0.5215(6) 0.6898(3) 0.0645(15) Uani 1 1 d . . . . .
F5 F 0.7854(4) 0.6808(8) 0.6580(3) 0.0655(17) Uani 1 1 d . . . . .
F6 F 0.8790(3) 0.7509(5) 0.74358(19) 0.0364(10) Uani 1 1 d . . . . .
P4 P 0.36850(14) 0.2109(2) 0.65706(9) 0.0280(4) Uani 1 1 d . . . . .
F7 F 0.3569(3) 0.4002(5) 0.6372(2) 0.0432(11) Uani 1 1 d . . . . .
F8 F 0.2730(4) 0.1736(7) 0.6234(4) 0.097(3) Uani 1 1 d . . . . .
F9 F 0.3787(4) 0.0205(5) 0.6768(2) 0.0514(12) Uani 1 1 d . . . . .
F10 F 0.4652(4) 0.2464(8) 0.6911(3) 0.081(2) Uani 1 1 d . . . . .
F11 F 0.4105(5) 0.1695(7) 0.5964(3) 0.077(2) Uani 1 1 d . . . . .
F12 F 0.3329(5) 0.2504(7) 0.7204(3) 0.074(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P1 2.3640(18) . ?
Ag1 N1 2.288(5) . ?
Ag1 N2 2.330(6) . ?
P1 C1 1.868(7) . ?
P1 C2 1.879(7) . ?
P1 C3 1.822(6) . ?
N1 C15 1.327(9) . ?
N1 C19 1.340(9) . ?
N2 C20 1.353(9) . ?
N2 C24 1.338(10) . ?
C1 C12 1.528(10) . ?
C1 C13 1.535(10) . ?
C1 C14 1.544(9) . ?
C2 C9 1.533(11) . ?
C2 C10 1.519(10) . ?
C2 C11 1.544(10) . ?
C3 C4 1.401(10) . ?
C3 C8 1.394(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(10) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.393(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.358(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(9) . ?
C19 C20 1.488(10) . ?
C20 C21 1.384(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.366(11) . ?
C24 H24 0.9500 . ?
Ag2 P2 2.3429(17) . ?
Ag2 N3 2.276(5) . ?
Ag2 N4 2.292(6) . ?
P2 C25 1.878(7) . ?
P2 C26 1.878(7) . ?
P2 C27 1.815(7) . ?
N3 C39 1.336(9) . ?
N3 C43 1.336(8) . ?
N4 C44 1.343(8) . ?
N4 C48 1.347(9) . ?
C25 C36 1.532(9) . ?
C25 C37 1.536(9) . ?
C25 C38 1.533(9) . ?
C26 C33 1.532(10) . ?
C26 C34 1.526(10) . ?
C26 C35 1.527(9) . ?
C27 C28 1.389(10) . ?
C27 C32 1.398(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.360(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(10) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.397(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.365(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(9) . ?
C43 C44 1.496(9) . ?
C44 C45 1.380(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.371(10) . ?
C48 H48 0.9500 . ?
P3 F1 1.601(5) . ?
P3 F2 1.581(5) . ?
P3 F3 1.587(6) . ?
P3 F4 1.598(5) . ?
P3 F5 1.592(6) . ?
P3 F6 1.582(4) . ?
P4 F7 1.593(4) . ?
P4 F8 1.561(6) . ?
P4 F9 1.599(5) . ?
P4 F10 1.578(6) . ?
P4 F11 1.584(6) . ?
P4 F12 1.585(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 P1 145.71(14) . . ?
N1 Ag1 N2 71.68(19) . . ?
N2 Ag1 P1 140.97(15) . . ?
C1 P1 Ag1 109.7(2) . . ?
C1 P1 C2 113.6(3) . . ?
C2 P1 Ag1 110.9(2) . . ?
C3 P1 Ag1 111.2(2) . . ?
C3 P1 C1 105.7(3) . . ?
C3 P1 C2 105.7(3) . . ?
C15 N1 Ag1 122.7(5) . . ?
C15 N1 C19 119.3(6) . . ?
C19 N1 Ag1 118.0(4) . . ?
C20 N2 Ag1 116.4(4) . . ?
C24 N2 Ag1 125.5(5) . . ?
C24 N2 C20 117.8(6) . . ?
C12 C1 P1 116.7(5) . . ?
C12 C1 C13 110.3(6) . . ?
C12 C1 C14 107.9(6) . . ?
C13 C1 P1 108.7(5) . . ?
C13 C1 C14 108.4(6) . . ?
C14 C1 P1 104.4(5) . . ?
C9 C2 P1 106.8(5) . . ?
C9 C2 C11 107.3(6) . . ?
C10 C2 P1 115.8(5) . . ?
C10 C2 C9 110.0(6) . . ?
C10 C2 C11 108.5(6) . . ?
C11 C2 P1 108.2(5) . . ?
C4 C3 P1 117.6(5) . . ?
C8 C3 P1 125.1(5) . . ?
C8 C3 C4 117.3(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(7) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.2(7) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(7) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.0(7) . . ?
C7 C8 H8 119.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15 118.5 . . ?
N1 C15 C16 123.0(7) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 H16 121.4 . . ?
C17 C16 C15 117.2(7) . . ?
C17 C16 H16 121.4 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(7) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C19 118.2(7) . . ?
C19 C18 H18 120.9 . . ?
N1 C19 C18 121.1(6) . . ?
N1 C19 C20 117.3(6) . . ?
C18 C19 C20 121.6(6) . . ?
N2 C20 C19 116.3(6) . . ?
N2 C20 C21 121.2(7) . . ?
C21 C20 C19 122.5(6) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(7) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(8) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.1(8) . . ?
C24 C23 H23 121.0 . . ?
N2 C24 C23 124.0(8) . . ?
N2 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
N3 Ag2 P2 145.52(15) . . ?
N3 Ag2 N4 72.5(2) . . ?
N4 Ag2 P2 141.60(15) . . ?
C25 P2 Ag2 109.3(2) . . ?
C26 P2 Ag2 111.6(2) . . ?
C26 P2 C25 113.7(3) . . ?
C27 P2 Ag2 109.6(2) . . ?
C27 P2 C25 107.1(3) . . ?
C27 P2 C26 105.5(3) . . ?
C39 N3 Ag2 123.1(5) . . ?
C39 N3 C43 119.5(6) . . ?
C43 N3 Ag2 117.0(4) . . ?
C44 N4 Ag2 116.6(4) . . ?
C44 N4 C48 118.0(6) . . ?
C48 N4 Ag2 125.1(5) . . ?
C36 C25 P2 107.5(4) . . ?
C36 C25 C37 108.1(6) . . ?
C36 C25 C38 108.4(5) . . ?
C37 C25 P2 106.3(4) . . ?
C38 C25 P2 116.6(5) . . ?
C38 C25 C37 109.7(6) . . ?
C33 C26 P2 114.5(5) . . ?
C34 C26 P2 109.6(5) . . ?
C34 C26 C33 110.1(6) . . ?
C34 C26 C35 108.8(6) . . ?
C35 C26 P2 105.3(4) . . ?
C35 C26 C33 108.3(6) . . ?
C28 C27 P2 117.3(6) . . ?
C28 C27 C32 118.9(7) . . ?
C32 C27 P2 123.8(5) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(8) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(8) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(7) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(8) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.3(7) . . ?
C31 C32 H32 119.9 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 C35 H35A 109.5 . . ?
C26 C35 H35B 109.5 . . ?
C26 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C25 C36 H36A 109.5 . . ?
C25 C36 H36B 109.5 . . ?
C25 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C37 H37A 109.5 . . ?
C25 C37 H37B 109.5 . . ?
C25 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C38 H38A 109.5 . . ?
C25 C38 H38B 109.5 . . ?
C25 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 H39 118.8 . . ?
N3 C39 C40 122.3(7) . . ?
C40 C39 H39 118.8 . . ?
C39 C40 H40 121.0 . . ?
C41 C40 C39 118.0(7) . . ?
C41 C40 H40 121.0 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.9(7) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.3(7) . . ?
C43 C42 H42 120.4 . . ?
N3 C43 C42 121.0(6) . . ?
N3 C43 C44 116.8(5) . . ?
C42 C43 C44 122.2(6) . . ?
N4 C44 C43 116.4(6) . . ?
N4 C44 C45 121.7(6) . . ?
C45 C44 C43 121.9(6) . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.6(7) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 120.6 . . ?
C47 C46 C45 118.9(7) . . ?
C47 C46 H46 120.6 . . ?
C46 C47 H47 121.0 . . ?
C48 C47 C46 117.9(7) . . ?
C48 C47 H47 121.0 . . ?
N4 C48 C47 123.8(7) . . ?
N4 C48 H48 118.1 . . ?
C47 C48 H48 118.1 . . ?
F2 P3 F1 90.2(3) . . ?
F2 P3 F3 90.7(3) . . ?
F2 P3 F4 178.9(4) . . ?
F2 P3 F5 90.4(3) . . ?
F2 P3 F6 90.2(3) . . ?
F3 P3 F1 89.1(3) . . ?
F3 P3 F4 90.4(3) . . ?
F3 P3 F5 178.8(3) . . ?
F4 P3 F1 89.7(3) . . ?
F5 P3 F1 90.3(3) . . ?
F5 P3 F4 88.5(3) . . ?
F6 P3 F1 179.5(3) . . ?
F6 P3 F3 90.7(3) . . ?
F6 P3 F4 89.9(3) . . ?
F6 P3 F5 90.0(3) . . ?
F7 P4 F9 179.2(3) . . ?
F8 P4 F7 90.0(3) . . ?
F8 P4 F9 89.3(3) . . ?
F8 P4 F10 179.4(4) . . ?
F8 P4 F11 92.0(5) . . ?
F8 P4 F12 91.7(5) . . ?
F10 P4 F7 90.7(3) . . ?
F10 P4 F9 90.1(3) . . ?
F10 P4 F11 87.8(4) . . ?
F10 P4 F12 88.5(4) . . ?
F11 P4 F7 91.1(3) . . ?
F11 P4 F9 89.2(3) . . ?
F11 P4 F12 176.1(5) . . ?
F12 P4 F7 90.2(3) . . ?
F12 P4 F9 89.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.897(11)
2 0.103(11)

####################################################################### 
# 
# 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_mjl18645_0m
_database_code_depnum_ccdc_archive 'CCDC 1889066'
loop_
_audit_author_name
_audit_author_address
'qian chen'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2019-01-07 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;
_audit_creation_date             2018-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H41 Ag N4 P, F6 P'
_chemical_formula_sum            'C31 H41 Ag F6 N4 P2'
_chemical_formula_weight         753.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.0963 3.3588 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7111(4)
_cell_length_b                   17.3600(6)
_cell_length_c                   15.7081(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.5880(10)
_cell_angle_gamma                90
_cell_volume                     3338.73(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.887
_cell_measurement_theta_min      3.845
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.634
_exptl_absorpt_coefficient_mu    4.173
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1769 before and 0.0967 after correction. The Ratio of minimum to maximum transmission is 0.7239. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32798
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.936
_diffrn_reflns_theta_min         3.844
_diffrn_ambient_temperature      170.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6076
_reflns_number_total             6292
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.558
_refine_diff_density_min         -1.687
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C31(H31)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.68805(2) 0.62468(2) 0.37486(2) 0.02709(11) Uani 1 1 d . . . . .
P1 P 0.83301(4) 0.69232(3) 0.33779(3) 0.02190(14) Uani 1 1 d . . . . .
N1 N 0.69377(13) 0.53735(10) 0.49073(11) 0.0268(4) Uani 1 1 d . . . . .
N2 N 0.56737(13) 0.66546(9) 0.45932(11) 0.0245(3) Uani 1 1 d . . . . .
N3 N 0.54789(14) 0.57381(10) 0.25836(12) 0.0302(4) Uani 1 1 d . . . . .
N4 N 0.3075(2) 0.49918(15) 0.03346(16) 0.0566(6) Uani 1 1 d . . . . .
C1 C 0.76401(19) 0.47811(13) 0.50888(15) 0.0346(5) Uani 1 1 d . . . . .
H1 H 0.809861 0.469347 0.471028 0.041 Uiso 1 1 calc R . . . .
C2 C 0.7730(2) 0.42928(13) 0.57973(17) 0.0394(5) Uani 1 1 d . . . . .
H2 H 0.824001 0.388049 0.590653 0.047 Uiso 1 1 calc R . . . .
C3 C 0.63246(18) 0.50235(12) 0.61632(14) 0.0306(4) Uani 1 1 d . . . . .
H3 H 0.585079 0.511369 0.652866 0.037 Uiso 1 1 calc R . . . .
C4 C 0.62861(15) 0.54993(11) 0.54401(13) 0.0233(4) Uani 1 1 d . . . . .
C5 C 0.55452(18) 0.61790(10) 0.52392(14) 0.0231(4) Uani 1 1 d . . . . .
C6 C 0.47737(19) 0.63333(12) 0.56937(16) 0.0308(5) Uani 1 1 d . . . . .
H6 H 0.467918 0.598862 0.613706 0.037 Uiso 1 1 calc R . . . .
C7 C 0.41409(19) 0.69926(15) 0.54985(16) 0.0393(5) Uani 1 1 d . . . . .
H7 H 0.361203 0.710536 0.580812 0.047 Uiso 1 1 calc R . . . .
C8 C 0.42871(19) 0.74825(14) 0.48506(15) 0.0390(5) Uani 1 1 d . . . . .
H8 H 0.387359 0.794325 0.471006 0.047 Uiso 1 1 calc R . . . .
C9 C 0.50564(18) 0.72823(12) 0.44102(14) 0.0309(4) Uani 1 1 d . . . . .
H9 H 0.514745 0.761182 0.395241 0.037 Uiso 1 1 calc R . . . .
C10 C 0.93530(18) 0.72913(14) 0.43944(14) 0.0340(5) Uani 1 1 d . . . . .
C11 C 1.03915(18) 0.76606(15) 0.42532(16) 0.0395(5) Uani 1 1 d . . . . .
H11A H 1.076813 0.728771 0.397018 0.059 Uiso 1 1 calc GR . . . .
H11B H 1.087548 0.781448 0.482539 0.059 Uiso 1 1 calc GR . . . .
H11C H 1.019337 0.811524 0.387408 0.059 Uiso 1 1 calc GR . . . .
C12 C 0.9683(2) 0.6579(2) 0.49840(16) 0.0523(7) Uani 1 1 d . . . . .
H12A H 0.903742 0.636479 0.512660 0.078 Uiso 1 1 calc GR . . . .
H12B H 1.022563 0.672545 0.553104 0.078 Uiso 1 1 calc GR . . . .
H12C H 0.999704 0.619067 0.467084 0.078 Uiso 1 1 calc GR . . . .
C13 C 0.8780(2) 0.7866(2) 0.48527(17) 0.0551(8) Uani 1 1 d . . . . .
H13A H 0.860912 0.833476 0.449490 0.083 Uiso 1 1 calc GR . . . .
H13B H 0.926062 0.799417 0.543557 0.083 Uiso 1 1 calc GR . . . .
H13C H 0.810305 0.763754 0.492209 0.083 Uiso 1 1 calc GR . . . .
C14 C 0.77151(17) 0.77046(11) 0.25633(13) 0.0276(4) Uani 1 1 d . . . . .
C15 C 0.8477(2) 0.83383(14) 0.2405(2) 0.0458(6) Uani 1 1 d . . . . .
H15A H 0.879499 0.861291 0.296005 0.069 Uiso 1 1 calc GR . . . .
H15B H 0.806240 0.870067 0.196260 0.069 Uiso 1 1 calc GR . . . .
H15C H 0.906267 0.810736 0.219227 0.069 Uiso 1 1 calc GR . . . .
C16 C 0.6773(2) 0.80744(15) 0.28597(17) 0.0407(5) Uani 1 1 d . . . . .
H16A H 0.626323 0.767278 0.293488 0.061 Uiso 1 1 calc GR . . . .
H16B H 0.638821 0.844304 0.241088 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.706590 0.834297 0.342235 0.061 Uiso 1 1 calc GR . . . .
C17 C 0.72132(19) 0.72871(13) 0.16886(14) 0.0354(5) Uani 1 1 d . . . . .
H17A H 0.779742 0.708085 0.145526 0.053 Uiso 1 1 calc GR . . . .
H17B H 0.676987 0.764994 0.126203 0.053 Uiso 1 1 calc GR . . . .
H17C H 0.675123 0.686348 0.178927 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.91281(17) 0.63130(11) 0.28292(14) 0.0228(4) Uani 1 1 d . . . . .
C19 C 0.99033(17) 0.65964(10) 0.24251(14) 0.0251(4) Uani 1 1 d . . . . .
H19 H 1.003785 0.713481 0.242829 0.030 Uiso 1 1 calc R . . . .
C20 C 1.04795(19) 0.61044(13) 0.20197(15) 0.0303(5) Uani 1 1 d . . . . .
H20 H 1.100815 0.630520 0.175160 0.036 Uiso 1 1 calc R . . . .
C21 C 1.02822(18) 0.53209(13) 0.20067(15) 0.0353(5) Uani 1 1 d . . . . .
H21 H 1.066808 0.498335 0.172153 0.042 Uiso 1 1 calc R . . . .
C22 C 0.95233(19) 0.50274(13) 0.24085(17) 0.0389(5) Uani 1 1 d . . . . .
H22 H 0.939743 0.448804 0.240885 0.047 Uiso 1 1 calc R . . . .
C23 C 0.89471(17) 0.55227(12) 0.28106(15) 0.0319(5) Uani 1 1 d . . . . .
H23 H 0.841987 0.531838 0.307794 0.038 Uiso 1 1 calc R . . . .
C24 C 0.55675(18) 0.50727(13) 0.21766(16) 0.0343(5) Uani 1 1 d . . . . .
H24 H 0.619872 0.476735 0.241269 0.041 Uiso 1 1 calc R . . . .
C25 C 0.4808(2) 0.48011(13) 0.14407(16) 0.0372(5) Uani 1 1 d . . . . .
H25 H 0.492144 0.432194 0.118693 0.045 Uiso 1 1 calc R . . . .
C26 C 0.38615(19) 0.52353(13) 0.10643(15) 0.0354(5) Uani 1 1 d . . . . .
C27 C 0.37612(18) 0.59279(12) 0.14920(14) 0.0320(5) Uani 1 1 d . . . . .
H27 H 0.313605 0.624437 0.127857 0.038 Uiso 1 1 calc R . . . .
C28 C 0.45710(19) 0.61472(12) 0.22214(16) 0.0305(5) Uani 1 1 d . . . . .
H28 H 0.448335 0.662422 0.249069 0.037 Uiso 1 1 calc R . . . .
C29 C 0.3269(3) 0.43423(18) -0.01799(19) 0.0617(8) Uani 1 1 d . . . . .
H29A H 0.393468 0.443272 -0.036687 0.093 Uiso 1 1 calc GR . . . .
H29B H 0.264756 0.428026 -0.070222 0.093 Uiso 1 1 calc GR . . . .
H29C H 0.335626 0.387407 0.018078 0.093 Uiso 1 1 calc GR . . . .
C30 C 0.2102(3) 0.5452(2) -0.00182(19) 0.0629(8) Uani 1 1 d . . . . .
H30A H 0.177359 0.558646 0.045960 0.094 Uiso 1 1 calc GR . . . .
H30B H 0.157668 0.515640 -0.047119 0.094 Uiso 1 1 calc GR . . . .
H30C H 0.229905 0.592409 -0.028110 0.094 Uiso 1 1 calc GR . . . .
C31 C 0.7060(2) 0.44188(13) 0.63427(15) 0.0358(5) Uani 1 1 d . . . . .
H31 H 0.710274 0.409347 0.683719 0.043 Uiso 1 1 calc R . . . .
P2 P 0.24624(4) 0.81129(3) 0.23858(3) 0.02526(15) Uani 1 1 d . . . . .
F1 F 0.37470(10) 0.80334(8) 0.24870(10) 0.0430(3) Uani 1 1 d . . . . .
F2 F 0.27152(15) 0.86807(8) 0.32130(10) 0.0446(4) Uani 1 1 d . . . . .
F3 F 0.25031(13) 0.73926(8) 0.30223(10) 0.0458(4) Uani 1 1 d . . . . .
F4 F 0.22114(11) 0.75450(8) 0.15523(9) 0.0410(3) Uani 1 1 d . . . . .
F5 F 0.24197(13) 0.88299(7) 0.17426(10) 0.0395(3) Uani 1 1 d . . . . .
F6 F 0.11818(10) 0.81989(7) 0.22739(10) 0.0396(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P1 2.3854(5) . ?
Ag1 N1 2.3549(16) . ?
Ag1 N2 2.3893(16) . ?
Ag1 N3 2.3558(18) . ?
P1 C10 1.880(2) . ?
P1 C14 1.884(2) . ?
P1 C18 1.834(2) . ?
N1 C1 1.341(3) . ?
N1 C4 1.344(3) . ?
N2 C5 1.352(3) . ?
N2 C9 1.328(3) . ?
N3 C24 1.340(3) . ?
N3 C28 1.344(3) . ?
N4 C26 1.370(3) . ?
N4 C29 1.446(4) . ?
N4 C30 1.451(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(3) . ?
C2 H2 0.9500 . ?
C2 C31 1.378(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(3) . ?
C3 C31 1.383(3) . ?
C4 C5 1.490(3) . ?
C5 C6 1.385(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.536(3) . ?
C10 C12 1.535(4) . ?
C10 C13 1.524(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.530(3) . ?
C14 C16 1.537(3) . ?
C14 C17 1.533(3) . ?
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 1.397(3) . ?
C18 C23 1.390(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.375(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.408(3) . ?
C26 C27 1.400(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(3) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
P2 F1 1.6034(13) . ?
P2 F2 1.5933(15) . ?
P2 F3 1.5932(13) . ?
P2 F4 1.6010(13) . ?
P2 F5 1.5949(13) . ?
P2 F6 1.5967(13) . ?

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
P1 Ag1 N2 130.01(4) . . ?
N1 Ag1 P1 129.80(4) . . ?
N1 Ag1 N2 69.67(6) . . ?
N1 Ag1 N3 102.65(6) . . ?
N3 Ag1 P1 117.87(5) . . ?
N3 Ag1 N2 94.48(6) . . ?
C10 P1 Ag1 111.31(7) . . ?
C10 P1 C14 113.46(10) . . ?
C14 P1 Ag1 108.26(7) . . ?
C18 P1 Ag1 113.04(6) . . ?
C18 P1 C10 104.59(10) . . ?
C18 P1 C14 106.11(9) . . ?
C1 N1 Ag1 122.57(14) . . ?
C1 N1 C4 118.60(18) . . ?
C4 N1 Ag1 118.72(12) . . ?
C5 N2 Ag1 117.45(13) . . ?
C9 N2 Ag1 123.57(14) . . ?
C9 N2 C5 118.69(18) . . ?
C24 N3 Ag1 123.43(15) . . ?
C24 N3 C28 115.23(19) . . ?
C28 N3 Ag1 120.98(14) . . ?
C26 N4 C29 120.8(3) . . ?
C26 N4 C30 120.3(2) . . ?
C29 N4 C30 118.1(2) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(2) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.9 . . ?
C31 C2 C1 118.2(2) . . ?
C31 C2 H2 120.9 . . ?
C4 C3 H3 120.3 . . ?
C31 C3 H3 120.3 . . ?
C31 C3 C4 119.3(2) . . ?
N1 C4 C3 121.21(18) . . ?
N1 C4 C5 117.20(17) . . ?
C3 C4 C5 121.57(18) . . ?
N2 C5 C4 116.48(18) . . ?
N2 C5 C6 120.92(18) . . ?
C6 C5 C4 122.60(19) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.2(2) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 121.1 . . ?
C7 C8 C9 117.9(2) . . ?
C9 C8 H8 121.1 . . ?
N2 C9 C8 123.6(2) . . ?
N2 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C11 C10 P1 116.38(15) . . ?
C12 C10 P1 104.66(16) . . ?
C12 C10 C11 108.5(2) . . ?
C13 C10 P1 108.33(16) . . ?
C13 C10 C11 109.5(2) . . ?
C13 C10 C12 109.3(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P1 117.56(15) . . ?
C15 C14 C16 109.14(18) . . ?
C15 C14 C17 108.90(19) . . ?
C16 C14 P1 108.04(14) . . ?
C17 C14 P1 105.37(14) . . ?
C17 C14 C16 107.36(18) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P1 123.84(14) . . ?
C23 C18 P1 118.07(17) . . ?
C23 C18 C19 118.09(19) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.06(18) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.1(2) . . ?
C22 C23 H23 119.4 . . ?
N3 C24 H24 117.7 . . ?
N3 C24 C25 124.5(2) . . ?
C25 C24 H24 117.7 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
N4 C26 C25 122.4(2) . . ?
N4 C26 C27 121.8(2) . . ?
C27 C26 C25 115.9(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(2) . . ?
C28 C27 H27 120.2 . . ?
N3 C28 C27 124.9(2) . . ?
N3 C28 H28 117.5 . . ?
C27 C28 H28 117.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C31 C3 119.4(2) . . ?
C2 C31 H31 120.3 . . ?
C3 C31 H31 120.3 . . ?
F2 P2 F1 89.74(9) . . ?
F2 P2 F4 179.73(9) . . ?
F2 P2 F5 89.94(8) . . ?
F2 P2 F6 90.47(9) . . ?
F3 P2 F1 90.57(8) . . ?
F3 P2 F2 90.48(8) . . ?
F3 P2 F4 89.75(8) . . ?
F3 P2 F5 179.59(9) . . ?
F3 P2 F6 90.15(8) . . ?
F4 P2 F1 90.11(7) . . ?
F5 P2 F1 89.45(8) . . ?
F5 P2 F4 89.84(8) . . ?
F5 P2 F6 89.84(8) . . ?
F6 P2 F1 179.25(8) . . ?
F6 P2 F4 89.68(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_d8v17383_0m
_database_code_depnum_ccdc_archive 'CCDC 1861681'
loop_
_audit_author_name
_audit_author_address
'Dao-qian Chen'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2018-08-13 deposited with the CCDC.	2019-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H31 Ag F3 N2 O P'
_chemical_formula_weight         571.36

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'
Ag Ag -0.8971 1.1015 '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'
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'
P P 0.1023 0.0942 '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                   11.3702(3)
_cell_length_b                   12.6386(3)
_cell_length_c                   17.8300(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.3610(10)
_cell_angle_gamma                90
_cell_volume                     2492.88(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9688
_cell_measurement_theta_min      4.894
_cell_measurement_theta_max      55.003

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.915
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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            54751
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.523
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4859
_reflns_number_gt                4527
_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²+1.1853P] 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
_refine_ls_extinction_coef       0.0028(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4859
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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 0.61103(2) 0.43763(2) 0.79298(2) 0.02832(10) Uani 1 1 d . . . . .
P1 P 0.82077(5) 0.44486(4) 0.79629(3) 0.02350(14) Uani 1 1 d . . . . .
N1 N 0.49324(17) 0.54471(14) 0.85487(11) 0.0305(4) Uani 1 1 d . . . . .
N2 N 0.50352(16) 0.33125(14) 0.86299(10) 0.0298(4) Uani 1 1 d . . . . .
O1 O 0.46698(17) 0.43475(14) 0.67320(11) 0.0449(5) Uani 1 1 d . . . . .
F1 F 0.29398(17) 0.36000(17) 0.60886(12) 0.0763(6) Uani 1 1 d . . . . .
F2 F 0.29892(17) 0.52671(17) 0.62822(14) 0.0797(6) Uani 1 1 d . . . . .
F3 F 0.30269(19) 0.4220(2) 0.72134(12) 0.0802(7) Uani 1 1 d . . . . .
C1 C 0.35199(18) 0.43237(15) 0.66432(11) 0.0249(4) Uani 1 1 d . . . . .
C2 C 0.4897(2) 0.65054(19) 0.84897(14) 0.0363(5) Uani 1 1 d . . . . .
H2 H 0.5412 0.6838 0.8211 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4158(2) 0.71340(19) 0.88097(15) 0.0397(5) Uani 1 1 d . . . . .
H3 H 0.4161 0.7882 0.8755 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3410(2) 0.6647(2) 0.92135(15) 0.0422(6) Uani 1 1 d . . . . .
H4 H 0.2879 0.7055 0.9438 0.051 Uiso 1 1 calc R U . . .
C5 C 0.3442(2) 0.55581(18) 0.92870(15) 0.0367(5) Uani 1 1 d . . . . .
H5 H 0.2941 0.5212 0.9569 0.044 Uiso 1 1 calc R U . . .
C6 C 0.42142(17) 0.49713(17) 0.89451(11) 0.0264(4) Uani 1 1 d . . . . .
C7 C 0.42879(18) 0.37966(17) 0.90053(11) 0.0267(4) Uani 1 1 d . . . . .
C8 C 0.3634(2) 0.32236(19) 0.94322(14) 0.0381(5) Uani 1 1 d . . . . .
H8 H 0.3101 0.3577 0.9688 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3758(2) 0.2133(2) 0.94844(16) 0.0453(6) Uani 1 1 d . . . . .
H9 H 0.3318 0.1734 0.9779 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4529(2) 0.16372(19) 0.91034(14) 0.0390(5) Uani 1 1 d . . . . .
H10 H 0.4637 0.0892 0.9130 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5142(2) 0.22587(18) 0.86818(13) 0.0350(5) Uani 1 1 d . . . . .
H11 H 0.5668 0.1919 0.8414 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8563(2) 0.43975(14) 0.70125(12) 0.0244(4) Uani 1 1 d . . . . .
C13 C 0.9727(2) 0.43291(17) 0.68784(14) 0.0339(5) Uani 1 1 d . . . . .
H13 H 1.0410 0.4289 0.7301 0.041 Uiso 1 1 calc R U . . .
C14 C 0.9883(2) 0.43193(18) 0.61298(15) 0.0381(6) Uani 1 1 d . . . . .
H14 H 1.0676 0.4268 0.6044 0.046 Uiso 1 1 calc R U . . .
C15 C 0.8903(2) 0.43829(16) 0.55060(14) 0.0364(5) Uani 1 1 d . . . . .
H15 H 0.9022 0.4376 0.4996 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7748(2) 0.44564(16) 0.56291(13) 0.0337(5) Uani 1 1 d . . . . .
H16 H 0.7071 0.4505 0.5204 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7582(2) 0.44586(14) 0.63833(12) 0.0262(4) Uani 1 1 d . . . . .
H17 H 0.6787 0.4502 0.6466 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8813(2) 0.57693(17) 0.83652(13) 0.0317(5) Uani 1 1 d . . . . .
C19 C 0.8188(3) 0.65766(19) 0.77636(15) 0.0445(6) Uani 1 1 d . . . . .
H19A H 0.8378 0.7294 0.7964 0.067 Uiso 1 1 calc R U . . .
H19B H 0.7311 0.6467 0.7652 0.067 Uiso 1 1 calc R U . . .
H19C H 0.8474 0.6486 0.7290 0.067 Uiso 1 1 calc R U . . .
C20 C 0.8413(2) 0.5980(2) 0.91127(14) 0.0429(6) Uani 1 1 d . . . . .
H20A H 0.8829 0.5489 0.9513 0.064 Uiso 1 1 calc R U . . .
H20B H 0.7537 0.5876 0.9025 0.064 Uiso 1 1 calc R U . . .
H20C H 0.8615 0.6709 0.9280 0.064 Uiso 1 1 calc R U . . .
C21 C 1.0182(2) 0.5918(2) 0.85175(18) 0.0526(7) Uani 1 1 d . . . . .
H21A H 1.0388 0.6651 0.8673 0.079 Uiso 1 1 calc R U . . .
H21B H 1.0455 0.5760 0.8047 0.079 Uiso 1 1 calc R U . . .
H21C H 1.0582 0.5439 0.8930 0.079 Uiso 1 1 calc R U . . .
C22 C 0.8971(2) 0.32744(18) 0.85181(12) 0.0332(5) Uani 1 1 d . . . . .
C23 C 0.8563(3) 0.3216(2) 0.92835(14) 0.0471(6) Uani 1 1 d . . . . .
H23A H 0.7680 0.3261 0.9179 0.071 Uiso 1 1 calc R U . . .
H23B H 0.8919 0.3806 0.9616 0.071 Uiso 1 1 calc R U . . .
H23C H 0.8831 0.2545 0.9542 0.071 Uiso 1 1 calc R U . . .
C24 C 1.0352(2) 0.3228(2) 0.86984(17) 0.0526(7) Uani 1 1 d . . . . .
H24A H 1.0630 0.2581 0.8989 0.079 Uiso 1 1 calc R U . . .
H24B H 1.0687 0.3847 0.9006 0.079 Uiso 1 1 calc R U . . .
H24C H 1.0625 0.3225 0.8216 0.079 Uiso 1 1 calc R U . . .
C25 C 0.8445(3) 0.2317(2) 0.80253(16) 0.0506(7) Uani 1 1 d . . . . .
H25A H 0.8673 0.2351 0.7528 0.076 Uiso 1 1 calc R U . . .
H25B H 0.7562 0.2323 0.7939 0.076 Uiso 1 1 calc R U . . .
H25C H 0.8763 0.1664 0.8294 0.076 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 N1 2.3509(19) . ?
Ag1 N2 2.3591(18) . ?
Ag1 O1 2.3724(18) . ?
Ag1 P1 2.3736(6) . ?
P1 C12 1.832(2) . ?
P1 C22 1.881(2) . ?
P1 C18 1.883(2) . ?
N1 C2 1.342(3) . ?
N1 C6 1.340(3) . ?
N2 C11 1.339(3) . ?
N2 C7 1.344(3) . ?
O1 C1 1.281(3) . ?
F1 C1 1.396(3) . ?
F2 C1 1.421(3) . ?
F3 C1 1.276(3) . ?
C2 C3 1.373(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.489(3) . ?
C7 C8 1.385(3) . ?
C8 C9 1.386(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.389(3) . ?
C12 C13 1.401(3) . ?
C13 C14 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C21 1.529(3) . ?
C18 C20 1.528(3) . ?
C18 C19 1.531(3) . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.530(3) . ?
C22 C25 1.534(3) . ?
C22 C23 1.541(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
N1 Ag1 N2 70.04(7) . . ?
N1 Ag1 O1 94.69(7) . . ?
N2 Ag1 O1 97.66(6) . . ?
N1 Ag1 P1 130.11(5) . . ?
N2 Ag1 P1 130.49(4) . . ?
O1 Ag1 P1 120.24(5) . . ?
C12 P1 C22 106.58(9) . . ?
C12 P1 C18 104.15(10) . . ?
C22 P1 C18 114.54(10) . . ?
C12 P1 Ag1 114.24(8) . . ?
C22 P1 Ag1 108.76(7) . . ?
C18 P1 Ag1 108.67(8) . . ?
C2 N1 C6 118.56(19) . . ?
C2 N1 Ag1 123.17(15) . . ?
C6 N1 Ag1 118.17(14) . . ?
C11 N2 C7 118.41(19) . . ?
C11 N2 Ag1 123.64(14) . . ?
C7 N2 Ag1 117.94(14) . . ?
C1 O1 Ag1 125.76(15) . . ?
F3 C1 O1 121.86(19) . . ?
F3 C1 F1 105.93(19) . . ?
O1 C1 F1 113.87(19) . . ?
F3 C1 F2 103.2(2) . . ?
O1 C1 F2 110.53(18) . . ?
F1 C1 F2 98.46(19) . . ?
N1 C2 C3 123.7(2) . . ?
N1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C2 C3 C4 118.0(2) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
N1 C6 C5 121.0(2) . . ?
N1 C6 C7 117.03(17) . . ?
C5 C6 C7 121.99(18) . . ?
N2 C7 C8 121.1(2) . . ?
N2 C7 C6 116.69(17) . . ?
C8 C7 C6 122.17(19) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 117.9(2) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
N2 C11 C10 123.7(2) . . ?
N2 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C17 C12 C13 118.6(2) . . ?
C17 C12 P1 115.97(17) . . ?
C13 C12 P1 125.38(18) . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.6(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 120.9(2) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C21 C18 C20 108.7(2) . . ?
C21 C18 C19 109.3(2) . . ?
C20 C18 C19 108.1(2) . . ?
C21 C18 P1 116.37(18) . . ?
C20 C18 P1 109.29(16) . . ?
C19 C18 P1 104.73(15) . . ?
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 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C25 109.6(2) . . ?
C24 C22 C23 108.5(2) . . ?
C25 C22 C23 108.2(2) . . ?
C24 C22 P1 117.88(17) . . ?
C25 C22 P1 104.45(15) . . ?
C23 C22 P1 107.85(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
Ag1 O1 C1 F3 -6.2(3) . . . . ?
Ag1 O1 C1 F1 -135.17(17) . . . . ?
Ag1 O1 C1 F2 115.10(19) . . . . ?
C6 N1 C2 C3 -0.4(4) . . . . ?
Ag1 N1 C2 C3 175.90(18) . . . . ?
N1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C2 N1 C6 C5 0.3(3) . . . . ?
Ag1 N1 C6 C5 -176.23(16) . . . . ?
C2 N1 C6 C7 -179.37(19) . . . . ?
Ag1 N1 C6 C7 4.1(2) . . . . ?
C4 C5 C6 N1 0.4(4) . . . . ?
C4 C5 C6 C7 180.0(2) . . . . ?
C11 N2 C7 C8 -0.5(3) . . . . ?
Ag1 N2 C7 C8 -179.57(16) . . . . ?
C11 N2 C7 C6 178.83(18) . . . . ?
Ag1 N2 C7 C6 -0.3(2) . . . . ?
N1 C6 C7 N2 -2.6(2) . . . . ?
C5 C6 C7 N2 177.8(2) . . . . ?
N1 C6 C7 C8 176.7(2) . . . . ?
C5 C6 C7 C8 -2.9(3) . . . . ?
N2 C7 C8 C9 0.8(4) . . . . ?
C6 C7 C8 C9 -178.4(2) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C7 N2 C11 C10 -0.3(3) . . . . ?
Ag1 N2 C11 C10 178.75(17) . . . . ?
C9 C10 C11 N2 0.7(4) . . . . ?
C22 P1 C12 C17 128.01(15) . . . . ?
C18 P1 C12 C17 -110.53(15) . . . . ?
Ag1 P1 C12 C17 7.87(16) . . . . ?
C22 P1 C12 C13 -53.63(19) . . . . ?
C18 P1 C12 C13 67.84(19) . . . . ?
Ag1 P1 C12 C13 -173.76(15) . . . . ?
C17 C12 C13 C14 -0.2(3) . . . . ?
P1 C12 C13 C14 -178.57(16) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C13 C12 C17 C16 -0.2(3) . . . . ?
P1 C12 C17 C16 178.23(15) . . . . ?
C15 C16 C17 C12 0.6(3) . . . . ?
C12 P1 C18 C21 -64.6(2) . . . . ?
C22 P1 C18 C21 51.4(2) . . . . ?
Ag1 P1 C18 C21 173.28(17) . . . . ?
C12 P1 C18 C20 171.93(17) . . . . ?
C22 P1 C18 C20 -72.05(19) . . . . ?
Ag1 P1 C18 C20 49.78(18) . . . . ?
C12 P1 C18 C19 56.25(18) . . . . ?
C22 P1 C18 C19 172.27(15) . . . . ?
Ag1 P1 C18 C19 -65.90(17) . . . . ?
C12 P1 C22 C24 63.7(2) . . . . ?
C18 P1 C22 C24 -50.9(2) . . . . ?
Ag1 P1 C22 C24 -172.70(17) . . . . ?
C12 P1 C22 C25 -58.22(18) . . . . ?
C18 P1 C22 C25 -172.82(16) . . . . ?
Ag1 P1 C22 C25 65.39(16) . . . . ?
C12 P1 C22 C23 -173.15(17) . . . . ?
C18 P1 C22 C23 72.2(2) . . . . ?
Ag1 P1 C22 C23 -49.55(18) . . . . ?

_refine_diff_density_max         0.804
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-4



