# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_g160926a
_database_code_depnum_ccdc_archive 'CCDC 1506802'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;
_audit_creation_date             2016-09-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 N4 O'
_chemical_formula_sum            'C18 H12 N4 O'
_chemical_formula_weight         300.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.3723(14)
_cell_length_b                   8.7871(5)
_cell_length_c                   19.4970(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.410(8)
_cell_angle_gamma                90
_cell_volume                     3130.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2282
_cell_measurement_temperature    295.3(7)
_cell_measurement_theta_max      22.9540
_cell_measurement_theta_min      3.9140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10530
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.944
_diffrn_ambient_temperature      295.3(7)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2428   77.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00   86.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2428  178.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega  -87.00  -58.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1803 -178.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00    4.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1803  -99.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega -105.00  -68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1803 -178.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega  -39.00   38.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2428  -88.0000   22.0000 77
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0375202000
_diffrn_orient_matrix_UB_12      -0.0114844000
_diffrn_orient_matrix_UB_13      -0.0201717000
_diffrn_orient_matrix_UB_21      0.0011392000
_diffrn_orient_matrix_UB_22      -0.0716760000
_diffrn_orient_matrix_UB_23      0.0170697000
_diffrn_orient_matrix_UB_31      -0.0099137000
_diffrn_orient_matrix_UB_32      0.0352417000
_diffrn_orient_matrix_UB_33      0.0281096000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1819
_reflns_number_total             3189
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.010
_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)+(0.0555P)²+0.3993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1377
_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), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.18035(8) 0.88756(16) 0.23334(7) 0.0550(4) Uani 1 1 d . . . . .
N1 N 0.10049(10) 0.88972(19) 0.04168(9) 0.0539(5) Uani 1 1 d . . . . .
N2 N 0.03611(10) 0.87295(19) 0.06205(10) 0.0558(5) Uani 1 1 d . . . . .
N3 N 0.17178(9) 1.14331(18) 0.25441(8) 0.0464(4) Uani 1 1 d . . . . .
N4 N -0.06116(14) 1.0019(3) 0.16853(16) 0.1079(9) Uani 1 1 d . . . . .
C1 C 0.23844(14) 0.9596(3) 0.02593(12) 0.0638(6) Uani 1 1 d . . . . .
H1 H 0.2110 0.8809 -0.0021 0.077 Uiso 1 1 calc R . . . .
C2 C 0.30533(16) 0.9956(4) 0.02068(14) 0.0806(8) Uani 1 1 d . . . . .
H2 H 0.3237 0.9393 -0.0098 0.097 Uiso 1 1 calc R . . . .
C3 C 0.34540(15) 1.1147(3) 0.06024(15) 0.0776(8) Uani 1 1 d . . . . .
H3 H 0.3902 1.1401 0.0555 0.093 Uiso 1 1 calc R . . . .
C4 C 0.31961(13) 1.1962(3) 0.10659(14) 0.0664(7) Uani 1 1 d . . . . .
H4 H 0.3470 1.2759 0.1337 0.080 Uiso 1 1 calc R . . . .
C5 C 0.25269(12) 1.1591(2) 0.11287(12) 0.0526(6) Uani 1 1 d . . . . .
H5 H 0.2352 1.2147 0.1442 0.063 Uiso 1 1 calc R . . . .
C6 C 0.21126(11) 1.0404(2) 0.07309(10) 0.0440(5) Uani 1 1 d . . . . .
C7 C 0.14103(11) 0.9977(2) 0.08018(10) 0.0392(5) Uani 1 1 d . . . . .
C8 C 0.10918(10) 1.0614(2) 0.13506(10) 0.0381(5) Uani 1 1 d . . . . .
C9 C 0.04047(11) 0.9690(2) 0.11287(11) 0.0452(5) Uani 1 1 d . . . . .
C10 C -0.01711(13) 0.9849(3) 0.14345(14) 0.0633(7) Uani 1 1 d . . . . .
C11 C 0.06142(12) 1.3365(2) 0.09314(12) 0.0561(6) Uani 1 1 d . . . . .
H11 H 0.0361 1.3088 0.0453 0.067 Uiso 1 1 calc R . . . .
C12 C 0.06157(14) 1.4861(3) 0.11586(15) 0.0718(7) Uani 1 1 d . . . . .
H12 H 0.0371 1.5607 0.0828 0.086 Uiso 1 1 calc R . . . .
C13 C 0.09794(14) 1.5244(3) 0.18742(16) 0.0770(8) Uani 1 1 d . . . . .
H13 H 0.0971 1.6250 0.2020 0.092 Uiso 1 1 calc R . . . .
C14 C 0.13550(14) 1.4179(3) 0.23789(14) 0.0646(7) Uani 1 1 d . . . . .
H14 H 0.1596 1.4447 0.2861 0.078 Uiso 1 1 calc R . . . .
C15 C 0.13604(10) 1.2707(2) 0.21456(11) 0.0446(5) Uani 1 1 d . . . . .
C16 C 0.09963(10) 1.2301(2) 0.14299(10) 0.0402(5) Uani 1 1 d . . . . .
C17 C 0.15871(10) 1.0149(2) 0.21420(10) 0.0405(5) Uani 1 1 d . . . . .
C18 C 0.21694(14) 1.1458(3) 0.33112(11) 0.0679(7) Uani 1 1 d . . . . .
H18A H 0.2323 1.0442 0.3471 0.102 Uiso 1 1 calc GR . . . .
H18B H 0.1890 1.1864 0.3594 0.102 Uiso 1 1 calc GR . . . .
H18C H 0.2592 1.2086 0.3373 0.102 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C17 1.210(2) . ?
N1 N2 1.437(2) . ?
N1 C7 1.299(2) . ?
N2 C9 1.283(2) . ?
N3 C15 1.406(2) . ?
N3 C17 1.349(2) . ?
N3 C18 1.461(3) . ?
N4 C10 1.125(3) . ?
C1 C2 1.370(3) . ?
C1 C6 1.396(3) . ?
C2 C3 1.377(4) . ?
C3 C4 1.371(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.386(3) . ?
C6 C7 1.462(3) . ?
C7 C8 1.509(3) . ?
C8 C9 1.495(3) . ?
C8 C16 1.509(3) . ?
C8 C17 1.576(3) . ?
C9 C10 1.436(3) . ?
C11 C12 1.387(3) . ?
C11 C16 1.374(3) . ?
C12 C13 1.379(3) . ?
C13 C14 1.378(3) . ?
C14 C15 1.372(3) . ?
C15 C16 1.385(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 N2 109.20(16) . . ?
C9 N2 N1 107.81(16) . . ?
C15 N3 C18 124.81(17) . . ?
C17 N3 C15 112.44(15) . . ?
C17 N3 C18 122.74(18) . . ?
C2 C1 C6 120.3(2) . . ?
C1 C2 C3 120.3(2) . . ?
C4 C3 C2 120.3(2) . . ?
C3 C4 C5 119.6(2) . . ?
C4 C5 C6 120.9(2) . . ?
C1 C6 C7 119.9(2) . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C7 121.64(18) . . ?
N1 C7 C6 122.41(18) . . ?
N1 C7 C8 111.67(17) . . ?
C6 C7 C8 125.77(17) . . ?
C7 C8 C17 109.80(15) . . ?
C9 C8 C7 97.35(15) . . ?
C9 C8 C16 115.83(16) . . ?
C9 C8 C17 109.67(15) . . ?
C16 C8 C7 122.01(16) . . ?
C16 C8 C17 102.10(14) . . ?
N2 C9 C8 113.85(19) . . ?
N2 C9 C10 121.61(19) . . ?
C10 C9 C8 124.53(18) . . ?
N4 C10 C9 177.6(3) . . ?
C16 C11 C12 118.4(2) . . ?
C13 C12 C11 120.0(2) . . ?
C14 C13 C12 121.8(2) . . ?
C15 C14 C13 117.7(2) . . ?
C14 C15 N3 128.58(19) . . ?
C14 C15 C16 121.3(2) . . ?
C16 C15 N3 110.13(16) . . ?
C11 C16 C8 130.67(18) . . ?
C11 C16 C15 120.80(18) . . ?
C15 C16 C8 108.51(16) . . ?
O1 C17 N3 128.00(18) . . ?
O1 C17 C8 125.25(17) . . ?
N3 C17 C8 106.74(16) . . ?

_shelx_SHELXL_version_number     2014/7
_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_S
_database_code_depnum_ccdc_archive 'CCDC 1566162'

_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;
_publcif_datablock.id            {aa165ef2-cf11-4f53-90b9-e40457a08a8a}

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H17 N3 O3 S'
_chemical_formula_sum            'C23 H17 N3 O3 S'
_chemical_formula_weight         415.45

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

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

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

_cell_length_a                   5.4320(2)
_cell_length_b                   19.9758(9)
_cell_length_c                   17.4712(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.033(2)
_cell_angle_gamma                90
_cell_volume                     1881.51(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8970
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.35

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.205
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'

_exptl_special_details           ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31833
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.555
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4668
_reflns_number_gt                3599
_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 D8 Quest'
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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)+(0.0816P)²+1.9108P]
 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       0.037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4668
_refine_ls_number_parameters     315
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1920
_refine_ls_wR_factor_gt          0.1659
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.133
_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 0.45986(13) 0.17650(3) 0.92368(5) 0.0354(2) Uani 1 1 d . . . . .
O1 O 0.3304(4) 0.20233(10) 0.85443(14) 0.0409(6) Uani 1 1 d . . . . .
O2 O 0.3302(5) 0.15984(10) 0.98686(16) 0.0533(7) Uani 1 1 d . . . . .
O3 O 0.7894(5) 0.14630(11) 1.08936(14) 0.0568(7) Uani 1 1 d . . . . .
N1 N 1.1062(7) 0.21819(13) 1.13170(14) 0.0514(9) Uani 1 1 d . . . . .
N2 N 0.6712(4) 0.23776(11) 0.95280(14) 0.0305(5) Uani 1 1 d . . . . .
N3 N 0.6953(4) 0.28811(10) 0.90068(13) 0.0263(5) Uani 1 1 d . . . . .
C1 C 0.8899(5) 0.32365(12) 0.92982(14) 0.0235(5) Uani 1 1 d . . . . .
C2 C 0.9577(4) 0.38279(12) 0.88536(14) 0.0221(5) Uani 1 1 d . . . . .
C3 C 1.1479(7) 0.3803(2) 0.8417(3) 0.0620(12) Uani 1 1 d . . . . .
H3 H 1.2474 0.3412 0.8418 0.074 Uiso 1 1 calc R U . . .
C4 C 1.1968(7) 0.4353(2) 0.7967(3) 0.0729(15) Uani 1 1 d . . . . .
H4 H 1.3308 0.4331 0.7666 0.088 Uiso 1 1 calc R U . . .
C5 C 1.0595(5) 0.49130(14) 0.79484(16) 0.0325(6) Uani 1 1 d . . . . .
H5 H 1.0943 0.5282 0.7636 0.039 Uiso 1 1 calc R U . . .
C6 C 0.8706(9) 0.49408(17) 0.8384(3) 0.0670(13) Uani 1 1 d . . . . .
H6 H 0.7716 0.5333 0.8379 0.080 Uiso 1 1 calc R U . . .
C7 C 0.8201(8) 0.43982(17) 0.8839(2) 0.0644(13) Uani 1 1 d . . . . .
H7 H 0.6873 0.4426 0.9144 0.077 Uiso 1 1 calc R U . . .
C8 C 1.0010(5) 0.29649(13) 1.00090(14) 0.0266(6) Uani 1 1 d . . . . .
C9 C 1.2132(6) 0.31372(14) 1.05509(15) 0.0322(6) Uani 1 1 d . . . . .
C10 C 1.3728(5) 0.36707(15) 1.04505(16) 0.0345(7) Uani 1 1 d . . . . .
H10 H 1.3392 0.3950 1.0010 0.041 Uiso 1 1 calc R U . . .
C11 C 1.5777(6) 0.37999(18) 1.09757(17) 0.0444(8) Uani 1 1 d . . . . .
H11 H 1.6845 0.4164 1.0899 0.053 Uiso 1 1 calc R U . . .
C12 C 1.6257(8) 0.3391(2) 1.1618(2) 0.0576(11) Uani 1 1 d . . . . .
H12 H 1.7670 0.3476 1.1982 0.069 Uiso 1 1 calc R U . . .
C13 C 1.4723(9) 0.2863(2) 1.17379(18) 0.0592(12) Uani 1 1 d . . . . .
H13 H 1.5087 0.2591 1.2183 0.071 Uiso 1 1 calc R U . . .
C14 C 1.2623(7) 0.27227(15) 1.12088(16) 0.0446(9) Uani 1 1 d . . . . .
C15 C 0.9072(7) 0.19709(15) 1.07958(17) 0.0434(9) Uani 1 1 d . . . . .
C16 C 0.8590(5) 0.24161(13) 1.01387(15) 0.0305(6) Uani 1 1 d . . . . .
C17 C 0.6263(10) 0.10747(17) 0.8964(3) 0.0188(16) Uani 0.494(8) 1 d G U P A 1
C18 C 0.8372(12) 0.1174(3) 0.8601(4) 0.0294(18) Uani 0.494(8) 1 d G U P A 1
H18 H 0.8790 0.1611 0.8446 0.035 Uiso 0.494(8) 1 calc R U P A 1
C19 C 0.9871(8) 0.0634(4) 0.8465(4) 0.0317(19) Uani 0.494(8) 1 d G U P A 1
H19 H 1.1312 0.0701 0.8217 0.038 Uiso 0.494(8) 1 calc R U P A 1
C20 C 0.9260(8) -0.0006(3) 0.8692(3) 0.030(2) Uani 0.494(8) 1 d G U P A 1
H20 H 1.0285 -0.0375 0.8599 0.036 Uiso 0.494(8) 1 calc R U P A 1
C21 C 0.7151(10) -0.01054(18) 0.9055(3) 0.0264(14) Uani 0.494(8) 1 d G U P A 1
H21 H 0.6734 -0.0543 0.9210 0.032 Uiso 0.494(8) 1 calc R U P A 1
C22 C 0.5653(9) 0.04350(19) 0.9191(3) 0.0226(13) Uani 0.494(8) 1 d G U P A 1
H22 H 0.4211 0.0367 0.9439 0.027 Uiso 0.494(8) 1 calc R U P A 1
C17A C 0.6667(10) 0.11301(17) 0.9096(3) 0.0189(15) Uani 0.506(8) 1 d G U P A 2
C18A C 0.7819(12) 0.1174(3) 0.8430(3) 0.0225(16) Uani 0.506(8) 1 d G U P A 2
H18A H 0.7634 0.1567 0.8121 0.027 Uiso 0.506(8) 1 calc R U P A 2
C19A C 0.9240(11) 0.0643(3) 0.8215(2) 0.0291(17) Uani 0.506(8) 1 d G U P A 2
H19A H 1.0028 0.0673 0.7759 0.035 Uiso 0.506(8) 1 calc R U P A 2
C20A C 0.9510(8) 0.0069(3) 0.8666(3) 0.028(2) Uani 0.506(8) 1 d G U P A 2
H20A H 1.0482 -0.0294 0.8519 0.033 Uiso 0.506(8) 1 calc R U P A 2
C21A C 0.8358(10) 0.00249(18) 0.9332(3) 0.0291(13) Uani 0.506(8) 1 d G U P A 2
H21A H 0.8543 -0.0368 0.9640 0.035 Uiso 0.506(8) 1 calc R U P A 2
C22A C 0.6937(10) 0.05555(19) 0.9547(3) 0.0248(14) Uani 0.506(8) 1 d G U P A 2
H22A H 0.6150 0.0526 1.0002 0.030 Uiso 0.506(8) 1 calc R U P A 2
C23 C 1.091(4) 0.1748(4) 1.2005(4) 0.037(3) Uani 0.48(3) 1 d . U P B 1
H23A H 0.9273 0.1533 1.1962 0.056 Uiso 0.48(3) 1 calc R U P B 1
H23B H 1.1144 0.2021 1.2473 0.056 Uiso 0.48(3) 1 calc R U P B 1
H23C H 1.2199 0.1403 1.2030 0.056 Uiso 0.48(3) 1 calc R U P B 1
C23A C 1.222(3) 0.1793(4) 1.2021(4) 0.039(3) Uani 0.52(3) 1 d . U P B 2
H23D H 1.1187 0.1403 1.2101 0.058 Uiso 0.52(3) 1 calc R U P B 2
H23E H 1.2338 0.2082 1.2477 0.058 Uiso 0.52(3) 1 calc R U P B 2
H23F H 1.3885 0.1642 1.1937 0.058 Uiso 0.52(3) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.420(2) . ?
S1 O1 1.420(2) . ?
S1 N2 1.712(3) . ?
S1 C17A 1.732(4) . ?
S1 C17 1.747(4) . ?
O3 C15 1.222(4) . ?
N1 C15 1.391(5) . ?
N1 C14 1.400(5) . ?
N1 C23 1.493(9) . ?
N1 C23A 1.524(9) . ?
N2 N3 1.374(3) . ?
N2 C16 1.385(4) . ?
N3 C1 1.322(3) . ?
C1 C8 1.420(3) . ?
C1 C2 1.485(3) . ?
C2 C3 1.358(4) . ?
C2 C7 1.361(4) . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.342(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.351(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C16 1.375(4) . ?
C8 C9 1.441(4) . ?
C9 C10 1.398(5) . ?
C9 C14 1.415(4) . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(6) . ?
C13 H13 0.9500 . ?
C15 C16 1.451(4) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 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
O2 S1 O1 120.43(15) . . ?
O2 S1 N2 108.35(14) . . ?
O1 S1 N2 103.75(12) . . ?
O2 S1 C17A 109.34(18) . . ?
O1 S1 C17A 114.0(2) . . ?
N2 S1 C17A 98.2(2) . . ?
O2 S1 C17 110.46(19) . . ?
O1 S1 C17 105.9(2) . . ?
N2 S1 C17 107.1(2) . . ?
C15 N1 C14 125.5(2) . . ?
C15 N1 C23 103.6(7) . . ?
C14 N1 C23 130.7(7) . . ?
C15 N1 C23A 125.8(6) . . ?
C14 N1 C23A 107.8(7) . . ?
N3 N2 C16 110.4(2) . . ?
N3 N2 S1 116.18(19) . . ?
C16 N2 S1 132.26(18) . . ?
C1 N3 N2 105.9(2) . . ?
N3 C1 C8 111.5(2) . . ?
N3 C1 C2 117.6(2) . . ?
C8 C1 C2 130.9(2) . . ?
C3 C2 C7 118.2(3) . . ?
C3 C2 C1 121.3(2) . . ?
C7 C2 C1 120.3(2) . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 118.6(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 121.2(3) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C16 C8 C1 105.2(2) . . ?
C16 C8 C9 120.1(2) . . ?
C1 C8 C9 134.7(3) . . ?
C10 C9 C14 119.3(3) . . ?
C10 C9 C8 123.9(2) . . ?
C14 C9 C8 116.7(3) . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.0(4) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
N1 C14 C13 121.4(3) . . ?
N1 C14 C9 120.3(3) . . ?
C13 C14 C9 118.3(4) . . ?
O3 C15 N1 122.6(3) . . ?
O3 C15 C16 124.9(4) . . ?
N1 C15 C16 112.5(3) . . ?
C8 C16 N2 107.0(2) . . ?
C8 C16 C15 124.7(3) . . ?
N2 C16 C15 128.3(3) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 S1 119.7(3) . . ?
C22 C17 S1 119.9(3) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C18A C17A C22A 120.0 . . ?
C18A C17A S1 116.1(3) . . ?
C22A C17A S1 123.3(3) . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C23A H23D 109.5 . . ?
N1 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
N1 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.149

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_g170824a
_database_code_depnum_ccdc_archive 'CCDC 1570779'
_audit_update_record             
;
2017-08-25 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;
_audit_creation_date             2017-08-25
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H43 Br Cu N3 O P2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C52.50 H46 Br Cl Cu N3 O P2'
_chemical_formula_weight         975.76
_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 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.2838(5)
_cell_length_b                   12.8459(10)
_cell_length_c                   20.2842(18)
_cell_angle_alpha                101.537(7)
_cell_angle_beta                 91.712(5)
_cell_angle_gamma                108.106(6)
_cell_volume                     2483.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2625
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.3040
_cell_measurement_theta_min      3.3880
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17582
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.92
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -59.00   40.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6514  -37.0000   90.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega   57.00  104.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6514  178.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega   -5.00   94.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6514   19.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   27.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5889  -99.0000 -150.0000 52
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0157798000
_diffrn_orient_matrix_UB_12      -0.0021194000
_diffrn_orient_matrix_UB_13      -0.0346235000
_diffrn_orient_matrix_UB_21      -0.0192143000
_diffrn_orient_matrix_UB_22      -0.0594237000
_diffrn_orient_matrix_UB_23      -0.0070309000
_diffrn_orient_matrix_UB_31      -0.0685532000
_diffrn_orient_matrix_UB_32      -0.0033468000
_diffrn_orient_matrix_UB_33      0.0061699000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5126
_reflns_number_total             9961
_reflns_odcompleteness_completeness 97.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0990P)²+0.0796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.2325
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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. Others
 Fixed Sof: Cl2(0.5) Cl1(0.5) C53(0.5) H53A(0.5) H53B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C53(H53A,H53B)
3.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19),
  C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
 C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C43(H43),
  C44(H44), C45(H45), C48(H48), C49(H49), C50(H50), C51(H51)
3.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Br1 Br 0.04483(7) 0.70283(6) 0.18529(4) 0.0611(3) Uani 1 d . . .
Cu1 Cu 0.10459(7) 0.55637(6) 0.22880(4) 0.0438(2) Uani 1 d . . .
P1 P 0.06524(16) 0.55186(15) 0.33769(9) 0.0468(4) Uani 1 d . . .
P2 P 0.31392(14) 0.54962(14) 0.19719(9) 0.0423(4) Uani 1 d . . .
O1 O -0.4551(4) 0.1397(4) 0.1264(3) 0.0735(15) Uani 1 d . . .
N1 N -0.0307(5) 0.4015(4) 0.1730(3) 0.0456(13) Uani 1 d . . .
N2 N 0.0233(5) 0.3103(4) 0.1555(3) 0.0461(13) Uani 1 d . . .
C46 C 0.0768(9) 0.1031(7) 0.1116(7) 0.136(5) Uani 1 d . . .
H46 H 0.1532 0.1677 0.1216 0.163 Uiso 1 calc . . R
C1 C 0.3015(6) 0.4879(5) 0.1076(3) 0.0439(15) Uani 1 d . . .
C2 C 0.3861(7) 0.4312(6) 0.0768(4) 0.063(2) Uani 1 d . . .
H2 H 0.4579 0.4246 0.1028 0.076 Uiso 1 calc . . R
C3 C 0.3658(8) 0.3839(6) 0.0078(4) 0.067(2) Uani 1 d . . .
H3 H 0.4227 0.3450 -0.0116 0.081 Uiso 1 calc . . R
C4 C 0.2624(7) 0.3944(6) -0.0316(4) 0.066(2) Uani 1 d . . .
H4 H 0.2489 0.3625 -0.0777 0.079 Uiso 1 calc . . R
C5 C 0.1783(7) 0.4523(6) -0.0029(4) 0.0646(19) Uani 1 d . . .
H5 H 0.1088 0.4608 -0.0296 0.078 Uiso 1 calc . . R
C6 C 0.1978(7) 0.4979(6) 0.0659(3) 0.0532(17) Uani 1 d . . .
H6 H 0.1401 0.5363 0.0849 0.064 Uiso 1 calc . . R
C7 C 0.4350(7) 0.7822(6) 0.2332(4) 0.0606(19) Uani 1 d . . .
H7 H 0.3472 0.7832 0.2422 0.073 Uiso 1 calc . . R
C8 C 0.5439(8) 0.8816(7) 0.2436(4) 0.080(2) Uani 1 d . . .
H8 H 0.5273 0.9491 0.2588 0.096 Uiso 1 calc . . R
C9 C 0.6745(7) 0.8838(7) 0.2321(4) 0.069(2) Uani 1 d . . .
H9 H 0.7461 0.9515 0.2394 0.082 Uiso 1 calc . . R
C10 C 0.6981(7) 0.7829(7) 0.2095(4) 0.069(2) Uani 1 d . . .
H10 H 0.7868 0.7821 0.2026 0.083 Uiso 1 calc . . R
C11 C 0.5903(6) 0.6836(6) 0.1971(4) 0.0552(18) Uani 1 d . . .
H11 H 0.6068 0.6166 0.1801 0.066 Uiso 1 calc . . R
C12 C 0.4581(6) 0.6814(5) 0.2094(3) 0.0461(15) Uani 1 d . . .
C13 C 0.4799(7) 0.5108(7) 0.2971(4) 0.067(2) Uani 1 d . . .
H13 H 0.5107 0.5883 0.3130 0.080 Uiso 1 calc . . R
C14 C 0.5247(9) 0.4461(8) 0.3304(4) 0.081(2) Uani 1 d . . .
H14 H 0.5887 0.4801 0.3681 0.097 Uiso 1 calc . . R
C15 C 0.4791(8) 0.3319(9) 0.3106(5) 0.086(3) Uani 1 d . . .
H15 H 0.5071 0.2881 0.3357 0.103 Uiso 1 calc . . R
C16 C 0.3896(8) 0.2823(8) 0.2518(6) 0.094(3) Uani 1 d . . .
H16 H 0.3607 0.2049 0.2355 0.113 Uiso 1 calc . . R
C17 C 0.3446(6) 0.3500(7) 0.2180(5) 0.072(2) Uani 1 d . . .
H17 H 0.2826 0.3168 0.1795 0.087 Uiso 1 calc . . R
C18 C 0.3878(5) 0.4633(6) 0.2391(3) 0.0470(16) Uani 1 d . . .
C19 C 0.2427(8) 0.5246(8) 0.4382(4) 0.076(2) Uani 1 d . . .
H19 H 0.1764 0.4561 0.4381 0.091 Uiso 1 calc . . R
C20 C 0.3618(10) 0.5587(12) 0.4807(5) 0.108(4) Uani 1 d . . .
H20 H 0.3767 0.5126 0.5080 0.130 Uiso 1 calc . . R
C21 C 0.4585(10) 0.6608(13) 0.4828(5) 0.120(5) Uani 1 d . . .
H21 H 0.5373 0.6857 0.5130 0.144 Uiso 1 calc . . R
C22 C 0.4391(8) 0.7251(10) 0.4410(5) 0.107(4) Uani 1 d . . .
H22 H 0.5069 0.7929 0.4414 0.129 Uiso 1 calc . . R
C23 C 0.3220(7) 0.6927(8) 0.3979(4) 0.080(2) Uani 1 d . . .
H23 H 0.3095 0.7386 0.3698 0.096 Uiso 1 calc . . R
C24 C 0.2200(6) 0.5885(7) 0.3966(3) 0.0587(19) Uani 1 d . . .
C25 C -0.0137(8) 0.6709(7) 0.4527(4) 0.074(2) Uani 1 d . . .
H25 H 0.0428 0.6457 0.4777 0.088 Uiso 1 calc . . R
C26 C -0.0828(9) 0.7409(8) 0.4866(4) 0.085(3) Uani 1 d . . .
H26 H -0.0701 0.7642 0.5335 0.102 Uiso 1 calc . . R
C27 C -0.1694(8) 0.7744(7) 0.4494(5) 0.076(2) Uani 1 d . . .
H27 H -0.2188 0.8185 0.4711 0.091 Uiso 1 calc . . R
C28 C -0.1832(7) 0.7434(7) 0.3812(5) 0.076(2) Uani 1 d . . .
H28 H -0.2407 0.7679 0.3564 0.092 Uiso 1 calc . . R
C29 C -0.1137(6) 0.6765(6) 0.3478(4) 0.0574(18) Uani 1 d . . .
H29 H -0.1245 0.6561 0.3009 0.069 Uiso 1 calc . . R
C30 C -0.0274(6) 0.6391(5) 0.3840(3) 0.0472(15) Uani 1 d . . .
C31 C -0.1456(6) 0.3827(7) 0.3817(4) 0.064(2) Uani 1 d . . .
H31 H -0.1788 0.4385 0.4038 0.077 Uiso 1 calc . . R
C32 C -0.2117(9) 0.2707(8) 0.3835(5) 0.090(3) Uani 1 d . . .
H32 H -0.2886 0.2531 0.4073 0.107 Uiso 1 calc . . R
C33 C -0.1678(12) 0.1877(8) 0.3518(5) 0.096(3) Uani 1 d . . .
H33 H -0.2133 0.1139 0.3543 0.115 Uiso 1 calc . . R
C34 C -0.0566(11) 0.2119(7) 0.3161(5) 0.093(3) Uani 1 d . . .
H34 H -0.0273 0.1541 0.2933 0.111 Uiso 1 calc . . R
C35 C 0.0124(9) 0.3203(7) 0.3134(4) 0.077(2) Uani 1 d . . .
H35 H 0.0889 0.3353 0.2891 0.092 Uiso 1 calc . . R
C36 C -0.0302(7) 0.4106(6) 0.3468(3) 0.0565(18) Uani 1 d . . .
C37 C -0.2534(6) 0.4336(6) 0.1720(4) 0.063(2) Uani 1 d . . .
H37A H -0.3049 0.4174 0.2095 0.094 Uiso 1 calc . . GR
H37B H -0.3156 0.4185 0.1324 0.094 Uiso 1 calc . . GR
H37C H -0.1975 0.5112 0.1821 0.094 Uiso 1 calc . . GR
C38 C -0.1642(6) 0.3620(5) 0.1596(3) 0.0446(15) Uani 1 d . . .
C40 C -0.2121(5) 0.2386(5) 0.1301(3) 0.0437(15) Uani 1 d . . .
C41 C -0.0776(5) 0.2178(5) 0.1331(3) 0.0442(15) Uani 1 d . . .
C42 C -0.0545(6) 0.1097(5) 0.1125(4) 0.0516(17) Uani 1 d . . .
N3 N -0.1624(6) 0.0208(5) 0.0940(4) 0.080(2) Uani 1 d . . .
C43 C -0.1415(9) -0.0789(7) 0.0762(5) 0.095(3) Uani 1 d . . .
H43 H -0.2187 -0.1421 0.0618 0.114 Uiso 1 calc . . R
C44 C -0.0181(8) -0.0948(7) 0.0776(5) 0.078(2) Uani 1 d . . .
H44 H -0.0104 -0.1663 0.0667 0.094 Uiso 1 calc . . R
C45 C 0.0919(10) -0.0039(9) 0.0952(7) 0.141(5) Uani 1 d . . .
H45 H 0.1792 -0.0110 0.0966 0.170 Uiso 1 calc . . R
C39 C -0.3273(6) 0.1710(6) 0.1683(4) 0.0587(18) Uani 1 d . . .
H39A H -0.3085 0.1046 0.1757 0.070 Uiso 1 calc . . R
H39B H -0.3319 0.2169 0.2118 0.070 Uiso 1 calc . . R
C47 C -0.4244(6) 0.1575(6) 0.0633(4) 0.0563(18) Uani 1 d . . .
C48 C -0.5187(7) 0.1235(7) 0.0068(5) 0.073(2) Uani 1 d . . .
H48 H -0.6114 0.0864 0.0087 0.088 Uiso 1 calc . . R
C49 C -0.4673(8) 0.1479(7) -0.0528(5) 0.076(2) Uani 1 d . . .
H49 H -0.5276 0.1256 -0.0919 0.091 Uiso 1 calc . . R
C50 C -0.3310(8) 0.2037(6) -0.0564(4) 0.068(2) Uani 1 d . . .
H50 H -0.3009 0.2194 -0.0972 0.082 Uiso 1 calc . . R
C51 C -0.2399(6) 0.2360(6) 0.0000(4) 0.0542(17) Uani 1 d . . .
H51 H -0.1475 0.2740 -0.0020 0.065 Uiso 1 calc . . R
C52 C -0.2867(5) 0.2116(5) 0.0601(4) 0.0456(16) Uani 1 d . . .
Cl2 Cl 0.3252(14) 1.0093(12) 0.3906(8) 0.280(6) Uiso 0.50 d . . .
Cl1 Cl 0.0929(16) 1.0133(13) 0.3575(8) 0.296(6) Uiso 0.50 d . . .
C53 C 0.228(4) 1.011(4) 0.330(2) 0.255(19) Uiso 0.50 d . . .
H53A H 0.2688 1.0774 0.3116 0.305 Uiso 0.50 calc . . R
H53B H 0.2135 0.9451 0.2937 0.305 Uiso 0.50 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 Cu1 2.4589(10) . ?
Cu1 P1 2.2662(19) . ?
Cu1 P2 2.2867(16) . ?
Cu1 N1 2.111(5) . ?
P1 C24 1.837(7) . ?
P1 C30 1.828(6) . ?
P1 C36 1.824(7) . ?
P2 C1 1.815(7) . ?
P2 C12 1.838(6) . ?
P2 C18 1.842(6) . ?
O1 C39 1.441(8) . ?
O1 C47 1.376(9) . ?
N1 N2 1.434(6) . ?
N1 C38 1.306(7) . ?
N2 C41 1.297(7) . ?
C46 C42 1.379(10) . ?
C46 C45 1.407(12) . ?
C1 C2 1.387(8) . ?
C1 C6 1.393(8) . ?
C2 C3 1.390(10) . ?
C3 C4 1.366(10) . ?
C4 C5 1.377(10) . ?
C5 C6 1.383(9) . ?
C7 C8 1.385(10) . ?
C7 C12 1.383(9) . ?
C8 C9 1.363(10) . ?
C9 C10 1.384(10) . ?
C10 C11 1.376(9) . ?
C11 C12 1.382(8) . ?
C13 C14 1.344(10) . ?
C13 C18 1.392(9) . ?
C14 C15 1.363(12) . ?
C15 C16 1.393(13) . ?
C16 C17 1.383(11) . ?
C17 C18 1.356(9) . ?
C19 C20 1.373(12) . ?
C19 C24 1.353(10) . ?
C20 C21 1.370(15) . ?
C21 C22 1.347(16) . ?
C22 C23 1.366(11) . ?
C23 C24 1.416(11) . ?
C25 C26 1.403(10) . ?
C25 C30 1.361(9) . ?
C26 C27 1.369(11) . ?
C27 C28 1.350(11) . ?
C28 C29 1.374(9) . ?
C29 C30 1.386(9) . ?
C31 C32 1.396(11) . ?
C31 C36 1.388(9) . ?
C32 C33 1.339(12) . ?
C33 C34 1.360(12) . ?
C34 C35 1.366(11) . ?
C35 C36 1.420(10) . ?
C37 C38 1.482(8) . ?
C38 C40 1.493(8) . ?
C40 C41 1.490(8) . ?
C40 C39 1.563(8) . ?
C40 C52 1.515(9) . ?
C41 C42 1.462(8) . ?
C42 N3 1.301(8) . ?
N3 C43 1.344(10) . ?
C43 C44 1.347(10) . ?
C44 C45 1.326(11) . ?
C47 C48 1.383(10) . ?
C47 C52 1.380(8) . ?
C48 C49 1.388(11) . ?
C49 C50 1.373(10) . ?
C50 C51 1.365(10) . ?
C51 C52 1.381(9) . ?
Cl2 C53 1.57(4) . ?
Cl1 C53 1.52(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 Br1 115.46(5) . . ?
P1 Cu1 P2 117.26(6) . . ?
P2 Cu1 Br1 110.02(5) . . ?
N1 Cu1 Br1 106.07(14) . . ?
N1 Cu1 P1 103.95(15) . . ?
N1 Cu1 P2 102.34(13) . . ?
C24 P1 Cu1 115.1(2) . . ?
C30 P1 Cu1 120.6(2) . . ?
C30 P1 C24 101.1(3) . . ?
C36 P1 Cu1 111.8(2) . . ?
C36 P1 C24 102.3(3) . . ?
C36 P1 C30 103.7(3) . . ?
C1 P2 Cu1 110.68(18) . . ?
C1 P2 C12 104.1(3) . . ?
C1 P2 C18 104.6(3) . . ?
C12 P2 Cu1 118.9(2) . . ?
C12 P2 C18 102.0(3) . . ?
C18 P2 Cu1 115.02(19) . . ?
C47 O1 C39 107.8(5) . . ?
N2 N1 Cu1 117.4(3) . . ?
C38 N1 Cu1 132.9(4) . . ?
C38 N1 N2 108.4(5) . . ?
C41 N2 N1 109.2(4) . . ?
C42 C46 C45 118.2(8) . . ?
C2 C1 P2 125.7(5) . . ?
C2 C1 C6 116.9(6) . . ?
C6 C1 P2 117.4(5) . . ?
C1 C2 C3 121.4(6) . . ?
C4 C3 C2 120.2(7) . . ?
C3 C4 C5 119.9(7) . . ?
C4 C5 C6 119.6(7) . . ?
C5 C6 C1 121.9(6) . . ?
C12 C7 C8 119.4(6) . . ?
C9 C8 C7 122.2(7) . . ?
C8 C9 C10 118.4(7) . . ?
C11 C10 C9 120.1(7) . . ?
C10 C11 C12 121.4(7) . . ?
C7 C12 P2 119.2(5) . . ?
C11 C12 P2 122.3(5) . . ?
C11 C12 C7 118.5(6) . . ?
C14 C13 C18 120.8(8) . . ?
C13 C14 C15 121.9(8) . . ?
C14 C15 C16 118.5(7) . . ?
C17 C16 C15 118.9(9) . . ?
C18 C17 C16 122.1(8) . . ?
C13 C18 P2 121.3(5) . . ?
C17 C18 P2 120.7(5) . . ?
C17 C18 C13 117.7(6) . . ?
C24 C19 C20 121.3(9) . . ?
C21 C20 C19 120.0(10) . . ?
C22 C21 C20 119.7(10) . . ?
C21 C22 C23 121.4(11) . . ?
C22 C23 C24 119.2(9) . . ?
C19 C24 P1 125.3(6) . . ?
C19 C24 C23 118.3(7) . . ?
C23 C24 P1 116.4(6) . . ?
C30 C25 C26 121.5(7) . . ?
C27 C26 C25 118.7(8) . . ?
C28 C27 C26 120.1(7) . . ?
C27 C28 C29 121.2(7) . . ?
C28 C29 C30 120.2(7) . . ?
C25 C30 P1 122.9(5) . . ?
C25 C30 C29 118.2(6) . . ?
C29 C30 P1 118.9(5) . . ?
C36 C31 C32 119.8(8) . . ?
C33 C32 C31 122.0(9) . . ?
C32 C33 C34 119.7(9) . . ?
C33 C34 C35 120.5(9) . . ?
C34 C35 C36 121.4(8) . . ?
C31 C36 P1 125.3(6) . . ?
C31 C36 C35 116.6(7) . . ?
C35 C36 P1 118.0(6) . . ?
N1 C38 C37 122.9(6) . . ?
N1 C38 C40 111.5(5) . . ?
C37 C38 C40 125.6(5) . . ?
C38 C40 C39 113.0(5) . . ?
C38 C40 C52 111.3(5) . . ?
C41 C40 C38 99.3(4) . . ?
C41 C40 C39 117.1(5) . . ?
C41 C40 C52 115.8(5) . . ?
C52 C40 C39 101.0(5) . . ?
N2 C41 C40 111.5(5) . . ?
N2 C41 C42 121.7(5) . . ?
C42 C41 C40 126.7(5) . . ?
C46 C42 C41 121.0(6) . . ?
N3 C42 C46 121.6(6) . . ?
N3 C42 C41 117.4(5) . . ?
C42 N3 C43 117.5(6) . . ?
N3 C43 C44 125.4(8) . . ?
C45 C44 C43 117.0(8) . . ?
C44 C45 C46 120.1(8) . . ?
O1 C39 C40 107.1(5) . . ?
O1 C47 C48 124.8(7) . . ?
O1 C47 C52 113.5(6) . . ?
C52 C47 C48 121.7(8) . . ?
C47 C48 C49 116.3(7) . . ?
C50 C49 C48 122.7(7) . . ?
C51 C50 C49 119.9(8) . . ?
C50 C51 C52 119.2(6) . . ?
C47 C52 C40 108.6(6) . . ?
C47 C52 C51 120.3(6) . . ?
C51 C52 C40 131.1(5) . . ?
Cl1 C53 Cl2 106(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
