# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_mo_CHEM0023_C0m
_database_code_depnum_ccdc_archive 'CCDC 1902285'
loop_
_audit_author_name
_audit_author_address
'Chi-Chung Yee'
;The Univeristy of Hong Kong
Hong Kong
;
_audit_update_record             
;
2019-03-10 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H40 Cu N4 O8, F6 P, 2(C2 H3 N)'
_chemical_formula_sum            'C60 H46 Cu F6 N6 O8 P'
_chemical_formula_weight         1187.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

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

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

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

_cell_length_a                   27.376(3)
_cell_length_b                   11.9418(12)
_cell_length_c                   16.4539(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.952(3)
_cell_angle_gamma                90
_cell_volume                     5359.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9704
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.20

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             2440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    0.522
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014/5)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus I\mS'
_diffrn_measurement_device_type  
'Bruker D8 Venture with Photon100 CMOS detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 1024
_diffrn_reflns_number            59902
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.787
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_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             4742
_reflns_number_gt                3823
_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       'APEX2 v2014.11-0 (Bruker, 2014)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et. al, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_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)+(0.0747P)²+11.0211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4742
_refine_ls_number_parameters     439
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.032
_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
Cu1 Cu 0.0000 0.75534(3) 0.2500 0.01788(15) Uani 1 2 d S T P . .
N1 N -0.06191(8) 0.83648(18) 0.27414(13) 0.0233(5) Uani 1 1 d . . . . .
N2 N -0.04859(8) 0.66068(18) 0.17827(12) 0.0230(5) Uani 1 1 d . . . . .
C1 C -0.06760(10) 0.9266(2) 0.32061(16) 0.0269(6) Uani 1 1 d . . . . .
C2 C -0.11379(11) 0.9725(3) 0.32940(19) 0.0362(7) Uani 1 1 d . . . . .
H2 H -0.1167 1.0368 0.3626 0.043 Uiso 1 1 calc R U . . .
C3 C -0.15476(11) 0.9251(3) 0.2903(2) 0.0409(8) Uani 1 1 d . . . . .
H3 H -0.1862 0.9564 0.2962 0.049 Uiso 1 1 calc R U . . .
C4 C -0.15019(10) 0.8302(3) 0.24176(18) 0.0341(7) Uani 1 1 d . . . . .
C5 C -0.19069(11) 0.7721(3) 0.1987(2) 0.0423(8) Uani 1 1 d . . . . .
H5 H -0.2231 0.7989 0.2029 0.051 Uiso 1 1 calc R U . . .
C6 C -0.18402(11) 0.6817(3) 0.1532(2) 0.0428(8) Uani 1 1 d . . . . .
H6 H -0.2117 0.6450 0.1264 0.051 Uiso 1 1 calc R U . . .
C7 C -0.13592(10) 0.6391(3) 0.14413(17) 0.0341(7) Uani 1 1 d . . . . .
C8 C -0.12638(12) 0.5454(3) 0.09667(18) 0.0394(8) Uani 1 1 d . . . . .
H8 H -0.1526 0.5053 0.0684 0.047 Uiso 1 1 calc R U . . .
C9 C -0.07901(12) 0.5123(3) 0.09141(18) 0.0366(7) Uani 1 1 d . . . . .
H9 H -0.0722 0.4488 0.0595 0.044 Uiso 1 1 calc R U . . .
C10 C -0.04078(10) 0.5716(2) 0.13277(16) 0.0278(6) Uani 1 1 d . . . . .
C11 C -0.09547(9) 0.6936(2) 0.18447(16) 0.0256(6) Uani 1 1 d . . . . .
C12 C -0.10275(9) 0.7892(2) 0.23509(16) 0.0253(6) Uani 1 1 d . . . . .
C13 C -0.02132(10) 0.9730(2) 0.36354(16) 0.0268(6) Uani 1 1 d . . . . .
H13A H 0.0044 0.9804 0.3251 0.032 Uiso 1 1 calc R U . . .
H13B H -0.0275 1.0478 0.3867 0.032 Uiso 1 1 calc R U . . .
O1 O -0.00626(7) 0.89601(16) 0.42693(11) 0.0298(5) Uani 1 1 d . . . . .
C14 C 0.04265(10) 0.8872(2) 0.45012(16) 0.0271(6) Uani 1 1 d D . . . .
C15 C 0.07833(10) 0.9623(3) 0.42775(17) 0.0316(7) Uani 1 1 d D . . . .
H15 H 0.0695 1.0267 0.3959 0.038 Uiso 1 1 calc R U . . .
C16 C 0.12690(11) 0.9404(3) 0.45327(19) 0.0379(7) Uani 1 1 d D . . . .
H16 H 0.1518 0.9889 0.4369 0.045 Uiso 1 1 calc R U . . .
C17 C 0.13990(11) 0.8485(3) 0.50257(18) 0.0392(8) Uani 1 1 d D . . . .
C18 C 0.10341(12) 0.7761(3) 0.52598(18) 0.0366(7) Uani 1 1 d D . . . .
H18 H 0.1120 0.7137 0.5600 0.044 Uiso 1 1 calc R U . . .
C19 C 0.05542(11) 0.7956(3) 0.49977(16) 0.0300(6) Uani 1 1 d D . . . .
H19 H 0.0307 0.7463 0.5155 0.036 Uiso 1 1 calc R U . . .
C20 C 0.19162(13) 0.8277(4) 0.5301(2) 0.0566(10) Uani 1 1 d D . . . .
H20 H 0.2157 0.8750 0.5099 0.068 Uiso 1 1 calc R U . . .
O2 O 0.20526(10) 0.7538(3) 0.5770(2) 0.0748(9) Uani 1 1 d D . . . .
C21 C 0.01172(11) 0.5358(2) 0.13026(17) 0.0290(6) Uani 1 1 d . . . . .
H21A H 0.0271 0.5242 0.1863 0.035 Uiso 1 1 calc R U . . .
H21B H 0.0134 0.4647 0.0997 0.035 Uiso 1 1 calc R U . . .
O3 O 0.03661(7) 0.62242(16) 0.09071(12) 0.0341(5) Uani 1 1 d . . . . .
C22 C 0.0853(6) 0.619(2) 0.091(2) 0.032(3) Uani 0.641(17) 1 d . . P A 1
C23 C 0.1064(6) 0.7088(17) 0.0532(14) 0.043(3) Uani 0.641(17) 1 d . . P A 1
H23 H 0.0862 0.7666 0.0291 0.051 Uiso 0.641(17) 1 calc R U P A 1
C24 C 0.1559(6) 0.7141(17) 0.0503(13) 0.052(3) Uani 0.641(17) 1 d . . P A 1
H24 H 0.1695 0.7746 0.0224 0.062 Uiso 0.641(17) 1 calc R U P A 1
C25 C 0.1869(4) 0.6333(12) 0.0870(7) 0.045(3) Uani 0.641(17) 1 d . . P A 1
C26 C 0.1659(5) 0.5420(14) 0.1260(9) 0.050(3) Uani 0.641(17) 1 d . . P A 1
H26 H 0.1861 0.4825 0.1477 0.060 Uiso 0.641(17) 1 calc R U P A 1
C27 C 0.1159(5) 0.5398(11) 0.1325(12) 0.038(3) Uani 0.641(17) 1 d . . P A 1
H27 H 0.1022 0.4841 0.1649 0.046 Uiso 0.641(17) 1 calc R U P A 1
C28 C 0.2406(4) 0.6391(11) 0.0807(8) 0.072(3) Uani 0.641(17) 1 d . . P A 1
H28 H 0.2530 0.6975 0.0491 0.086 Uiso 0.641(17) 1 calc R U P A 1
O4 O 0.2701(3) 0.5711(8) 0.1148(7) 0.090(3) Uani 0.641(17) 1 d . . P A 1
C22B C 0.0889(12) 0.610(4) 0.103(5) 0.032(3) Uani 0.359(17) 1 d D . P A 2
C23B C 0.1097(8) 0.5102(18) 0.1340(18) 0.031(4) Uani 0.359(17) 1 d D U P A 2
H23B H 0.0903 0.4490 0.1492 0.037 Uiso 0.359(17) 1 calc R U P A 2
C24B C 0.1605(8) 0.506(3) 0.141(2) 0.054(7) Uani 0.359(17) 1 d D . P A 2
H24B H 0.1771 0.4505 0.1738 0.064 Uiso 0.359(17) 1 calc R U P A 2
C25B C 0.1874(6) 0.5844(15) 0.1000(11) 0.031(4) Uani 0.359(17) 1 d D . P A 2
C26B C 0.1655(7) 0.6826(19) 0.0675(18) 0.034(6) Uani 0.359(17) 1 d D . P A 2
H26B H 0.1848 0.7404 0.0469 0.041 Uiso 0.359(17) 1 calc R U P A 2
C27B C 0.1151(8) 0.694(2) 0.066(2) 0.038(7) Uani 0.359(17) 1 d D . P A 2
H27B H 0.0988 0.7563 0.0406 0.045 Uiso 0.359(17) 1 calc R U P A 2
C28B C 0.2404(5) 0.5681(17) 0.1005(7) 0.048(4) Uani 0.359(17) 1 d D . P A 2
H28B H 0.2531 0.5027 0.1275 0.058 Uiso 0.359(17) 1 calc R U P A 2
O4B O 0.2700(5) 0.6268(11) 0.0710(8) 0.062(4) Uani 0.359(17) 1 d D . P A 2
N3 N 0.22366(15) 0.6045(4) 0.8433(3) 0.0911(14) Uani 1 1 d . . . . .
C29 C 0.19411(19) 0.6671(5) 0.8156(3) 0.0757(14) Uani 1 1 d . . . . .
C30 C 0.1577(2) 0.7463(4) 0.7800(5) 0.109(2) Uani 1 1 d . . . . .
H30A H 0.1587 0.7475 0.7206 0.163 Uiso 1 1 calc R U . . .
H30B H 0.1649 0.8212 0.8020 0.163 Uiso 1 1 calc R U . . .
H30C H 0.1250 0.7231 0.7933 0.163 Uiso 1 1 calc R U . . .
P1 P 0.0000 0.74648(8) 0.7500 0.0297(3) Uani 1 2 d S T P . .
F1 F 0.04075(7) 0.84165(16) 0.75763(13) 0.0525(5) Uani 1 1 d . . . . .
F2 F -0.00006(12) 0.74513(17) 0.84588(13) 0.0739(8) Uani 1 1 d . . . . .
F3 F 0.04062(7) 0.65045(16) 0.75778(13) 0.0561(5) 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
Cu1 N1 2.021(2) . ?
Cu1 N1 2.021(2) 2 ?
Cu1 N2 2.042(2) 2 ?
Cu1 N2 2.042(2) . ?
N1 C1 1.337(3) . ?
N1 C12 1.363(3) . ?
N2 C10 1.329(3) . ?
N2 C11 1.354(3) . ?
C1 C2 1.397(4) . ?
C1 C13 1.503(4) . ?
C2 C3 1.366(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(5) . ?
C3 H3 0.9500 . ?
C4 C12 1.401(4) . ?
C4 C5 1.441(4) . ?
C5 C6 1.336(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.432(4) . ?
C6 H6 0.9500 . ?
C7 C11 1.401(4) . ?
C7 C8 1.402(5) . ?
C8 C9 1.366(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(4) . ?
C9 H9 0.9500 . ?
C10 C21 1.503(4) . ?
C11 C12 1.438(4) . ?
C13 O1 1.425(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O1 C14 1.364(3) . ?
C14 C19 1.392(4) . ?
C14 C15 1.399(4) . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(4) . ?
C17 C20 1.470(5) . ?
C18 C19 1.367(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O2 1.209(5) . ?
C20 H20 0.9500 . ?
C21 O3 1.426(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
O3 C22 1.332(17) . ?
O3 C22B 1.44(3) . ?
C22 C23 1.389(14) . ?
C22 C27 1.402(15) . ?
C23 C24 1.361(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.411(14) . ?
C25 C28 1.484(14) . ?
C26 C27 1.384(15) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 O4 1.244(18) . ?
C28 H28 0.9500 . ?
C22B C27B 1.396(19) . ?
C22B C23B 1.402(19) . ?
C23B C24B 1.386(18) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.396(15) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.403(15) . ?
C25B C28B 1.463(16) . ?
C26B C27B 1.383(19) . ?
C26B H26B 0.9500 . ?
C27B H27B 0.9500 . ?
C28B O4B 1.203(18) . ?
C28B H28B 0.9500 . ?
N3 C29 1.165(6) . ?
C29 C30 1.460(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
P1 F2 1.578(2) . ?
P1 F2 1.578(2) 2_556 ?
P1 F1 1.590(2) . ?
P1 F1 1.5901(19) 2_556 ?
P1 F3 1.595(2) . ?
P1 F3 1.595(2) 2_556 ?

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 Cu1 N1 122.71(12) . 2 ?
N1 Cu1 N2 131.86(8) . 2 ?
N1 Cu1 N2 82.15(9) 2 2 ?
N1 Cu1 N2 82.15(9) . . ?
N1 Cu1 N2 131.86(8) 2 . ?
N2 Cu1 N2 112.77(12) 2 . ?
C1 N1 C12 118.1(2) . . ?
C1 N1 Cu1 129.75(18) . . ?
C12 N1 Cu1 112.13(17) . . ?
C10 N2 C11 118.3(2) . . ?
C10 N2 Cu1 129.82(18) . . ?
C11 N2 Cu1 111.72(17) . . ?
N1 C1 C2 121.7(3) . . ?
N1 C1 C13 115.5(2) . . ?
C2 C1 C13 122.7(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C12 117.2(3) . . ?
C3 C4 C5 124.6(3) . . ?
C12 C4 C5 118.2(3) . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C11 C7 C8 117.2(3) . . ?
C11 C7 C6 118.8(3) . . ?
C8 C7 C6 124.0(3) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 122.1(3) . . ?
N2 C10 C21 116.3(2) . . ?
C9 C10 C21 121.5(3) . . ?
N2 C11 C7 123.0(3) . . ?
N2 C11 C12 117.0(2) . . ?
C7 C11 C12 120.0(2) . . ?
N1 C12 C4 123.1(3) . . ?
N1 C12 C11 116.9(2) . . ?
C4 C12 C11 119.9(2) . . ?
O1 C13 C1 106.5(2) . . ?
O1 C13 H13A 110.4 . . ?
C1 C13 H13A 110.4 . . ?
O1 C13 H13B 110.4 . . ?
C1 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
C14 O1 C13 118.0(2) . . ?
O1 C14 C19 114.5(2) . . ?
O1 C14 C15 124.6(3) . . ?
C19 C14 C15 120.8(3) . . ?
C16 C15 C14 118.3(3) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 C20 120.2(3) . . ?
C18 C17 C20 120.1(3) . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
O2 C20 C17 123.8(4) . . ?
O2 C20 H20 118.1 . . ?
C17 C20 H20 118.1 . . ?
O3 C21 C10 107.6(2) . . ?
O3 C21 H21A 110.2 . . ?
C10 C21 H21A 110.2 . . ?
O3 C21 H21B 110.2 . . ?
C10 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C22 O3 C21 119.6(6) . . ?
C21 O3 C22B 111.9(11) . . ?
O3 C22 C23 115.5(12) . . ?
O3 C22 C27 125.3(13) . . ?
C23 C22 C27 119.0(14) . . ?
C24 C23 C22 120.4(16) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.8(17) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 118.4(13) . . ?
C24 C25 C28 120.6(14) . . ?
C26 C25 C28 120.9(12) . . ?
C27 C26 C25 119.6(10) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C22 120.3(13) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
O4 C28 C25 123.0(17) . . ?
O4 C28 H28 118.5 . . ?
C25 C28 H28 118.5 . . ?
C27B C22B C23B 124(2) . . ?
C27B C22B O3 114(2) . . ?
C23B C22B O3 120(2) . . ?
C24B C23B C22B 115.5(19) . . ?
C24B C23B H23B 122.2 . . ?
C22B C23B H23B 122.2 . . ?
C23B C24B C25B 120.4(17) . . ?
C23B C24B H24B 119.8 . . ?
C25B C24B H24B 119.8 . . ?
C24B C25B C26B 121.0(16) . . ?
C24B C25B C28B 118.2(15) . . ?
C26B C25B C28B 120.3(15) . . ?
C27B C26B C25B 118.7(17) . . ?
C27B C26B H26B 120.7 . . ?
C25B C26B H26B 120.7 . . ?
C26B C27B C22B 118(2) . . ?
C26B C27B H27B 120.9 . . ?
C22B C27B H27B 120.9 . . ?
O4B C28B C25B 128(2) . . ?
O4B C28B H28B 115.8 . . ?
C25B C28B H28B 115.8 . . ?
N3 C29 C30 179.0(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F2 P1 F2 178.83(17) . 2_556 ?
F2 P1 F1 89.41(13) . . ?
F2 P1 F1 91.43(12) 2_556 . ?
F2 P1 F1 91.43(12) . 2_556 ?
F2 P1 F1 89.41(13) 2_556 2_556 ?
F1 P1 F1 88.75(15) . 2_556 ?
F2 P1 F3 88.47(12) . . ?
F2 P1 F3 90.69(13) 2_556 . ?
F1 P1 F3 91.60(11) . . ?
F1 P1 F3 179.64(11) 2_556 . ?
F2 P1 F3 90.69(13) . 2_556 ?
F2 P1 F3 88.47(13) 2_556 2_556 ?
F1 P1 F3 179.64(11) . 2_556 ?
F1 P1 F3 91.60(11) 2_556 2_556 ?
F3 P1 F3 88.06(16) . 2_556 ?

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
C12 N1 C1 C2 -0.2(4) . . . . ?
Cu1 N1 C1 C2 179.1(2) . . . . ?
C12 N1 C1 C13 178.6(2) . . . . ?
Cu1 N1 C1 C13 -2.0(3) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
C13 C1 C2 C3 -178.5(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C12 -0.7(4) . . . . ?
C2 C3 C4 C5 179.0(3) . . . . ?
C3 C4 C5 C6 -180.0(3) . . . . ?
C12 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C7 -0.9(5) . . . . ?
C5 C6 C7 C11 0.4(5) . . . . ?
C5 C6 C7 C8 -179.3(3) . . . . ?
C11 C7 C8 C9 -0.4(4) . . . . ?
C6 C7 C8 C9 179.3(3) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C11 N2 C10 C9 0.4(4) . . . . ?
Cu1 N2 C10 C9 175.7(2) . . . . ?
C11 N2 C10 C21 -177.8(2) . . . . ?
Cu1 N2 C10 C21 -2.5(3) . . . . ?
C8 C9 C10 N2 0.2(4) . . . . ?
C8 C9 C10 C21 178.3(3) . . . . ?
C10 N2 C11 C7 -1.0(4) . . . . ?
Cu1 N2 C11 C7 -177.2(2) . . . . ?
C10 N2 C11 C12 179.1(2) . . . . ?
Cu1 N2 C11 C12 3.0(3) . . . . ?
C8 C7 C11 N2 1.0(4) . . . . ?
C6 C7 C11 N2 -178.7(3) . . . . ?
C8 C7 C11 C12 -179.1(3) . . . . ?
C6 C7 C11 C12 1.2(4) . . . . ?
C1 N1 C12 C4 -0.4(4) . . . . ?
Cu1 N1 C12 C4 -179.8(2) . . . . ?
C1 N1 C12 C11 179.0(2) . . . . ?
Cu1 N1 C12 C11 -0.5(3) . . . . ?
C3 C4 C12 N1 0.8(4) . . . . ?
C5 C4 C12 N1 -178.9(3) . . . . ?
C3 C4 C12 C11 -178.5(3) . . . . ?
C5 C4 C12 C11 1.7(4) . . . . ?
N2 C11 C12 N1 -1.7(4) . . . . ?
C7 C11 C12 N1 178.4(2) . . . . ?
N2 C11 C12 C4 177.6(2) . . . . ?
C7 C11 C12 C4 -2.2(4) . . . . ?
N1 C1 C13 O1 -72.2(3) . . . . ?
C2 C1 C13 O1 106.6(3) . . . . ?
C1 C13 O1 C14 150.5(2) . . . . ?
C13 O1 C14 C19 -167.6(2) . . . . ?
C13 O1 C14 C15 12.7(4) . . . . ?
O1 C14 C15 C16 -177.5(2) . . . . ?
C19 C14 C15 C16 2.8(4) . . . . ?
C14 C15 C16 C17 -2.4(4) . . . . ?
C15 C16 C17 C18 0.8(5) . . . . ?
C15 C16 C17 C20 -179.0(3) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C20 C17 C18 C19 -179.6(3) . . . . ?
C17 C18 C19 C14 -0.2(4) . . . . ?
O1 C14 C19 C18 178.8(2) . . . . ?
C15 C14 C19 C18 -1.5(4) . . . . ?
C16 C17 C20 O2 175.2(4) . . . . ?
C18 C17 C20 O2 -4.6(6) . . . . ?
N2 C10 C21 O3 -65.7(3) . . . . ?
C9 C10 C21 O3 116.0(3) . . . . ?
C10 C21 O3 C22 170(2) . . . . ?
C10 C21 O3 C22B 165(4) . . . . ?
C21 O3 C22 C23 -178(2) . . . . ?
C21 O3 C22 C27 -4(5) . . . . ?
O3 C22 C23 C24 -180(3) . . . . ?
C27 C22 C23 C24 5(5) . . . . ?
C22 C23 C24 C25 -2(4) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C23 C24 C25 C28 178.1(17) . . . . ?
C24 C25 C26 C27 -5(2) . . . . ?
C28 C25 C26 C27 178.7(13) . . . . ?
C25 C26 C27 C22 9(3) . . . . ?
O3 C22 C27 C26 177(3) . . . . ?
C23 C22 C27 C26 -8(5) . . . . ?
C24 C25 C28 O4 177.4(14) . . . . ?
C26 C25 C28 O4 -6.6(16) . . . . ?
C21 O3 C22B C27B -179(4) . . . . ?
C21 O3 C22B C23B 14(7) . . . . ?
C27B C22B C23B C24B 12(9) . . . . ?
O3 C22B C23B C24B 178(5) . . . . ?
C22B C23B C24B C25B -16(6) . . . . ?
C23B C24B C25B C26B 15(5) . . . . ?
C23B C24B C25B C28B -172(3) . . . . ?
C24B C25B C26B C27B -9(4) . . . . ?
C28B C25B C26B C27B 178(3) . . . . ?
C25B C26B C27B C22B 5(6) . . . . ?
C23B C22B C27B C26B -7(9) . . . . ?
O3 C22B C27B C26B -173(4) . . . . ?
C24B C25B C28B O4B -178(2) . . . . ?
C26B C25B C28B O4B -5(3) . . . . ?

_refine_diff_density_max         0.852
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.071


#===========================================================================
# start Validation Reply Form
_vrf_PLAT002_mo_CHEM0023_C0m     
;
PROBLEM: Number of Distance or Angle Restraints on AtSite         16 Note
RESPONSE: The atoms C14-C20, C22-C28, O2 and O4B were restrained with distance
restraints.
;
_vrf_PLAT003_mo_CHEM0023_C0m     
;
PROBLEM: Number of Uiso or Uij Restrained non-H Atoms ...          1 Report
RESPONSE: The atom C23B was restrainted with Uiso restraints.
;
_vrf_PLAT083_mo_CHEM0023_C0m     
;
PROBLEM: SHELXL Second Parameter in WGHT Unusually Large.      11.02 Why ?
RESPONSE: 
;
_vrf_PLAT094_mo_CHEM0023_C0m     
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.45 Report
RESPONSE: 
;
_vrf_PLAT171_mo_CHEM0023_C0m     
;
PROBLEM: The CIF-Embedded .res File Contains EADP Records          1 Report
RESPONSE: The atoms C22 and C22B were constrained with EADP commands.
;
_vrf_PLAT175_mo_CHEM0023_C0m     
;
PROBLEM: The CIF-Embedded .res File Contains SAME Records          1 Report
RESPONSE: The disordered OC~6~H~4~CHO-p side chain was restrained to be having
similar bond parameters as the undisordered OC~6~H~4~CHO-p group.
;
_vrf_PLAT186_mo_CHEM0023_C0m     
;
PROBLEM: The CIF-Embedded .res File Contains ISOR Records 1 Report
RESPONSE: The atom C23B was restrained with ISOR command.
;
_vrf_PLAT244_mo_CHEM0023_C0m     
;
PROBLEM: Low   'Solvent' Ueq as Compared to Neighbors of         C29 Check
Low   'Solvent' Ueq as Compared to Neighbors of          P1 Check
RESPONSE: 
;
_vrf_PLAT220_mo_CHEM0023_C0m     
;
PROBLEM: Large Non-Solvent  O     Ueq(max)/Ueq(min) Range        3.1 Ratio
RESPONSE: 
;
_vrf_PLAT301_mo_CHEM0023_C0m     
;
PROBLEM: Main Residue  Disorder ............ Percentage =         23 Note
RESPONSE:  One OC~6~H~4~CHO-p side chain was disordered.
;
_vrf_PLAT860_mo_CHEM0023_C0m     
;
PROBLEM: Number of Least-Squares Restraints .............         23 Not
RESPONSE: A total of 23 restraints have been used in the refinement.  Six 
restraints were used in the isotropic refinement of the atom C23B using 
standard uncertainty of 0.01, 6 restraints for each atom.
The remaining 17 restraints were due to the SAME command used for restraining
the disordered side chain to be similar to that of the un-disordered one.

;
_vrf_PLAT909_mo_CHEM0023_C0m     
;
PROBLEM: Percentage of Observed Data at Theta(Max) still          61 %
RESPONSE: 
;
_vrf_PLAT978_mo_CHEM0023_C0m     
;
PROBLEM: Number C-C Bonds with Positive Residual Density 1 Note
RESPONSE: 
;
_vrf_PLAT_mo_CHEM0023_C0m        
;
PROBLEM: 
RESPONSE: 
;
