# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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_CHEM0123_a0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1431350'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-12-08 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         'C52 H40 Cu N4 O4, F6 P'
_chemical_formula_sum            'C52 H40 Cu F6 N4 O4 P'
_chemical_formula_weight         993.39

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8662(4)
_cell_length_b                   12.9465(4)
_cell_length_c                   15.7376(5)
_cell_angle_alpha                107.7890(10)
_cell_angle_beta                 98.4350(10)
_cell_angle_gamma                110.0870(10)
_cell_volume                     2249.57(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.04

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    0.598
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5915
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus I\mS'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 1024
_diffrn_reflns_number            42659
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.548
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_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             7947
_reflns_number_gt                6103
_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_cell_refinement       'SAINT v8.34A (Bruker, 2014)'
_computing_data_collection       'APEX3 v2015.1-0 (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et. al, 2008)'
_computing_publication_material  'APEX3 v2015.1-0 (Bruker, 2015)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (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)+(0.0599P)²+1.1893P] 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         7947
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Cu1 Cu 0.24704(3) 0.26246(3) 0.72832(2) 0.04414(13) Uani 1 1 d . . . . .
O1 O 0.6176(3) 0.3176(3) 0.8128(2) 0.1036(10) Uani 1 1 d . . . . .
O2 O -0.02761(18) 0.10114(18) 0.61124(15) 0.0569(5) Uani 1 1 d . . . . .
O3 O 0.36502(18) 0.54680(19) 0.90816(16) 0.0624(6) Uani 1 1 d . . . . .
O4 O 0.26817(18) -0.07913(19) 0.52580(14) 0.0598(6) Uani 1 1 d . . . . .
N1 N 0.39198(19) 0.3690(2) 0.70938(15) 0.0420(5) Uani 1 1 d . . . . .
N2 N 0.16990(19) 0.3171(2) 0.63874(15) 0.0405(5) Uani 1 1 d . . . . .
N3 N 0.21232(19) 0.2916(2) 0.85434(16) 0.0419(5) Uani 1 1 d . . . . .
N4 N 0.21897(18) 0.09937(19) 0.73121(15) 0.0388(5) Uani 1 1 d . . . . .
C1 C 0.5655(5) 0.1868(4) 0.8959(3) 0.0897(13) Uani 1 1 d . . . . .
H1 H 0.4896 0.1787 0.8833 0.108 Uiso 1 1 calc R U . . .
C2 C 0.6003(7) 0.1299(5) 0.9468(4) 0.120(2) Uani 1 1 d . . . . .
H2 H 0.5482 0.0819 0.9687 0.144 Uiso 1 1 calc R U . . .
C3 C 0.7109(8) 0.1443(7) 0.9649(4) 0.138(3) Uani 1 1 d . . . . .
H3 H 0.7339 0.1052 0.9995 0.166 Uiso 1 1 calc R U . . .
C4 C 0.7904(6) 0.2133(6) 0.9350(4) 0.128(2) Uani 1 1 d . . . . .
H4 H 0.8665 0.2221 0.9498 0.154 Uiso 1 1 calc R U . . .
C5 C 0.7570(4) 0.2703(4) 0.8823(3) 0.0991(15) Uani 1 1 d . . . . .
H5 H 0.8096 0.3171 0.8601 0.119 Uiso 1 1 calc R U . . .
C6 C 0.6438(4) 0.2563(3) 0.8633(3) 0.0762(11) Uani 1 1 d . . . . .
C7 C 0.5189(3) 0.3346(4) 0.8122(3) 0.0686(10) Uani 1 1 d . . . . .
H7A H 0.5234 0.3827 0.8746 0.082 Uiso 1 1 calc R U . . .
H7B H 0.4538 0.2583 0.7923 0.082 Uiso 1 1 calc R U . . .
C8 C 0.5012(3) 0.3955(3) 0.7478(2) 0.0516(7) Uani 1 1 d . . . . .
C9 C 0.5919(3) 0.4740(3) 0.7289(2) 0.0660(9) Uani 1 1 d . . . . .
H9 H 0.6679 0.4901 0.7559 0.079 Uiso 1 1 calc R U . . .
C10 C 0.5674(3) 0.5267(3) 0.6705(3) 0.0688(10) Uani 1 1 d . . . . .
H10 H 0.6270 0.5790 0.6574 0.083 Uiso 1 1 calc R U . . .
C11 C 0.4533(3) 0.5025(3) 0.6303(2) 0.0576(8) Uani 1 1 d . . . . .
C12 C 0.3679(3) 0.4216(2) 0.65119(19) 0.0444(7) Uani 1 1 d . . . . .
C13 C 0.2484(3) 0.3925(2) 0.61239(19) 0.0445(7) Uani 1 1 d . . . . .
C14 C 0.2182(3) 0.4458(3) 0.5531(2) 0.0571(8) Uani 1 1 d . . . . .
C15 C 0.3079(4) 0.5276(4) 0.5332(3) 0.0757(11) Uani 1 1 d . . . . .
H15 H 0.2887 0.5631 0.4938 0.091 Uiso 1 1 calc R U . . .
C16 C 0.4184(4) 0.5549(3) 0.5693(3) 0.0754(11) Uani 1 1 d . . . . .
H16 H 0.4744 0.6092 0.5547 0.090 Uiso 1 1 calc R U . . .
C17 C 0.1005(4) 0.4149(3) 0.5189(2) 0.0672(10) Uani 1 1 d . . . . .
H17 H 0.0758 0.4456 0.4776 0.081 Uiso 1 1 calc R U . . .
C18 C 0.0223(3) 0.3404(3) 0.5461(2) 0.0630(9) Uani 1 1 d . . . . .
H18 H -0.0558 0.3211 0.5240 0.076 Uiso 1 1 calc R U . . .
C19 C 0.0584(3) 0.2923(3) 0.60721(19) 0.0482(7) Uani 1 1 d . . . . .
C20 C -0.0222(3) 0.2192(3) 0.6457(2) 0.0524(8) Uani 1 1 d . . . . .
H20A H 0.0047 0.2533 0.7131 0.063 Uiso 1 1 calc R U . . .
H20B H -0.0982 0.2175 0.6270 0.063 Uiso 1 1 calc R U . . .
C21 C -0.0757(2) 0.0271(3) 0.6541(2) 0.0511(7) Uani 1 1 d . . . . .
C22 C -0.1179(3) 0.0580(3) 0.7294(2) 0.0614(9) Uani 1 1 d . . . . .
H22 H -0.1171 0.1335 0.7538 0.074 Uiso 1 1 calc R U . . .
C23 C -0.1613(3) -0.0242(3) 0.7680(3) 0.0706(10) Uani 1 1 d . . . . .
H23 H -0.1890 -0.0031 0.8191 0.085 Uiso 1 1 calc R U . . .
C24 C -0.1644(3) -0.1358(3) 0.7328(3) 0.0746(10) Uani 1 1 d . . . . .
H24 H -0.1940 -0.1904 0.7596 0.090 Uiso 1 1 calc R U . . .
C25 C -0.1234(3) -0.1664(3) 0.6575(3) 0.0733(10) Uani 1 1 d . . . . .
H25 H -0.1250 -0.2422 0.6330 0.088 Uiso 1 1 calc R U . . .
C26 C -0.0799(3) -0.0860(3) 0.6177(2) 0.0630(9) Uani 1 1 d . . . . .
H26 H -0.0533 -0.1080 0.5661 0.076 Uiso 1 1 calc R U . . .
C27 C 0.5308(3) 0.6843(3) 0.8993(3) 0.0742(10) Uani 1 1 d . . . . .
H27 H 0.5731 0.6603 0.9363 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5867(4) 0.7705(4) 0.8690(3) 0.0936(14) Uani 1 1 d . . . . .
H28 H 0.6669 0.8050 0.8859 0.112 Uiso 1 1 calc R U . . .
C29 C 0.5263(5) 0.8065(4) 0.8143(4) 0.1003(15) Uani 1 1 d . . . . .
H29 H 0.5647 0.8648 0.7935 0.120 Uiso 1 1 calc R U . . .
C30 C 0.4093(4) 0.7559(4) 0.7907(3) 0.0868(12) Uani 1 1 d . . . . .
H30 H 0.3680 0.7806 0.7537 0.104 Uiso 1 1 calc R U . . .
C31 C 0.3502(3) 0.6689(3) 0.8202(3) 0.0691(10) Uani 1 1 d . . . . .
H31 H 0.2700 0.6351 0.8034 0.083 Uiso 1 1 calc R U . . .
C32 C 0.4127(3) 0.6330(3) 0.8755(2) 0.0563(8) Uani 1 1 d . . . . .
C33 C 0.2426(3) 0.4948(3) 0.8884(2) 0.0541(8) Uani 1 1 d . . . . .
H33A H 0.2070 0.4713 0.8228 0.065 Uiso 1 1 calc R U . . .
H33B H 0.2166 0.5517 0.9241 0.065 Uiso 1 1 calc R U . . .
C34 C 0.2101(3) 0.3889(3) 0.9140(2) 0.0508(7) Uani 1 1 d . . . . .
C35 C 0.1781(3) 0.3897(3) 0.9949(2) 0.0704(10) Uani 1 1 d . . . . .
H35 H 0.1770 0.4585 1.0355 0.084 Uiso 1 1 calc R U . . .
C36 C 0.1483(3) 0.2898(4) 1.0146(2) 0.0699(10) Uani 1 1 d . . . . .
H36 H 0.1265 0.2902 1.0684 0.084 Uiso 1 1 calc R U . . .
C37 C 0.1505(3) 0.1867(3) 0.9536(2) 0.0540(8) Uani 1 1 d . . . . .
C38 C 0.1837(2) 0.1930(3) 0.87370(19) 0.0416(6) Uani 1 1 d . . . . .
C39 C 0.1873(2) 0.0897(2) 0.80822(19) 0.0411(6) Uani 1 1 d . . . . .
C40 C 0.1588(2) -0.0150(3) 0.8251(2) 0.0507(7) Uani 1 1 d . . . . .
C41 C 0.1239(3) -0.0178(3) 0.9070(2) 0.0619(9) Uani 1 1 d . . . . .
H41 H 0.1028 -0.0879 0.9178 0.074 Uiso 1 1 calc R U . . .
C42 C 0.1210(3) 0.0787(3) 0.9685(2) 0.0648(9) Uani 1 1 d . . . . .
H42 H 0.0994 0.0748 1.0217 0.078 Uiso 1 1 calc R U . . .
C43 C 0.1669(3) -0.1115(3) 0.7605(3) 0.0605(9) Uani 1 1 d . . . . .
H43 H 0.1496 -0.1825 0.7696 0.073 Uiso 1 1 calc R U . . .
C44 C 0.1998(3) -0.1013(3) 0.6846(2) 0.0585(8) Uani 1 1 d . . . . .
H44 H 0.2060 -0.1651 0.6417 0.070 Uiso 1 1 calc R U . . .
C45 C 0.2246(2) 0.0050(3) 0.6705(2) 0.0447(7) Uani 1 1 d . . . . .
C46 C 0.2560(3) 0.0206(3) 0.5854(2) 0.0534(8) Uani 1 1 d . . . . .
H46A H 0.1968 0.0347 0.5510 0.064 Uiso 1 1 calc R U . . .
H46B H 0.3279 0.0905 0.6048 0.064 Uiso 1 1 calc R U . . .
C47 C 0.3712(3) -0.0892(3) 0.5459(2) 0.0486(7) Uani 1 1 d . . . . .
C48 C 0.3831(3) -0.1783(3) 0.4787(2) 0.0588(8) Uani 1 1 d . . . . .
H48 H 0.3239 -0.2276 0.4241 0.071 Uiso 1 1 calc R U . . .
C49 C 0.4850(4) -0.1930(3) 0.4938(3) 0.0708(10) Uani 1 1 d . . . . .
H49 H 0.4936 -0.2530 0.4487 0.085 Uiso 1 1 calc R U . . .
C50 C 0.5730(3) -0.1213(4) 0.5734(3) 0.0738(10) Uani 1 1 d . . . . .
H50 H 0.6412 -0.1318 0.5823 0.089 Uiso 1 1 calc R U . . .
C51 C 0.5595(3) -0.0348(4) 0.6391(3) 0.0699(10) Uani 1 1 d . . . . .
H51 H 0.6191 0.0140 0.6935 0.084 Uiso 1 1 calc R U . . .
C52 C 0.4587(3) -0.0175(3) 0.6269(2) 0.0606(8) Uani 1 1 d . . . . .
H52 H 0.4503 0.0418 0.6729 0.073 Uiso 1 1 calc R U . . .
P1 P -0.04911(7) 0.55138(7) 0.75422(6) 0.0534(2) Uani 1 1 d . . . . .
F1 F 0.0277(3) 0.5955(3) 0.6925(2) 0.1402(13) Uani 1 1 d . . . . .
F2 F 0.0143(3) 0.4731(3) 0.7654(2) 0.1391(12) Uani 1 1 d . . . . .
F3 F -0.1351(2) 0.4445(2) 0.66354(18) 0.1155(9) Uani 1 1 d . . . . .
F4 F -0.1301(3) 0.5107(3) 0.8123(2) 0.1189(10) Uani 1 1 d . . . . .
F5 F -0.1150(4) 0.6282(3) 0.7399(3) 0.1696(16) Uani 1 1 d . . . . .
F6 F 0.0380(3) 0.6606(2) 0.84142(18) 0.1252(11) 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 2.029(2) . ?
Cu1 N4 2.032(2) . ?
Cu1 N2 2.038(2) . ?
Cu1 N3 2.048(2) . ?
O1 C7 1.360(4) . ?
O1 C6 1.366(5) . ?
O2 C21 1.366(4) . ?
O2 C20 1.430(4) . ?
O3 C32 1.363(4) . ?
O3 C33 1.425(4) . ?
O4 C47 1.377(4) . ?
O4 C46 1.420(4) . ?
N1 C8 1.324(4) . ?
N1 C12 1.357(3) . ?
N2 C19 1.336(4) . ?
N2 C13 1.356(4) . ?
N3 C34 1.334(4) . ?
N3 C38 1.343(4) . ?
N4 C45 1.334(4) . ?
N4 C39 1.362(3) . ?
C1 C2 1.368(6) . ?
C1 C6 1.377(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.344(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.355(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(6) . ?
C5 H5 0.9300 . ?
C7 C8 1.498(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.397(4) . ?
C9 C10 1.362(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.395(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(4) . ?
C11 C16 1.437(5) . ?
C12 C13 1.437(4) . ?
C13 C14 1.403(4) . ?
C14 C17 1.399(5) . ?
C14 C15 1.421(5) . ?
C15 C16 1.327(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.355(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.401(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.483(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.378(4) . ?
C21 C22 1.382(5) . ?
C22 C23 1.378(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.364(5) . ?
C27 C32 1.371(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.357(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(5) . ?
C31 H31 0.9300 . ?
C33 C34 1.487(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.393(5) . ?
C35 C36 1.362(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.398(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.403(4) . ?
C37 C42 1.419(5) . ?
C38 C39 1.438(4) . ?
C39 C40 1.396(4) . ?
C40 C43 1.397(5) . ?
C40 C41 1.432(4) . ?
C41 C42 1.343(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.354(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.396(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.505(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C52 1.376(4) . ?
C47 C48 1.377(4) . ?
C48 C49 1.385(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.365(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.354(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.386(5) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
P1 F2 1.536(3) . ?
P1 F4 1.548(3) . ?
P1 F6 1.553(2) . ?
P1 F5 1.555(3) . ?
P1 F3 1.567(2) . ?
P1 F1 1.575(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
N1 Cu1 N4 124.18(9) . . ?
N1 Cu1 N2 82.17(9) . . ?
N4 Cu1 N2 132.87(9) . . ?
N1 Cu1 N3 123.57(9) . . ?
N4 Cu1 N3 82.26(9) . . ?
N2 Cu1 N3 117.37(9) . . ?
C7 O1 C6 118.6(3) . . ?
C21 O2 C20 117.7(2) . . ?
C32 O3 C33 117.6(2) . . ?
C47 O4 C46 118.7(2) . . ?
C8 N1 C12 118.7(2) . . ?
C8 N1 Cu1 129.3(2) . . ?
C12 N1 Cu1 111.98(19) . . ?
C19 N2 C13 118.7(2) . . ?
C19 N2 Cu1 129.6(2) . . ?
C13 N2 Cu1 111.65(18) . . ?
C34 N3 C38 118.8(2) . . ?
C34 N3 Cu1 129.7(2) . . ?
C38 N3 Cu1 111.41(18) . . ?
C45 N4 C39 118.1(2) . . ?
C45 N4 Cu1 130.51(19) . . ?
C39 N4 Cu1 111.33(18) . . ?
C2 C1 C6 119.5(5) . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
C3 C2 C1 118.9(6) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 123.0(6) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 119.0(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 118.5(6) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
O1 C6 C1 123.8(4) . . ?
O1 C6 C5 115.3(5) . . ?
C1 C6 C5 120.9(4) . . ?
O1 C7 C8 110.6(3) . . ?
O1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 C9 122.0(3) . . ?
N1 C8 C7 114.6(3) . . ?
C9 C8 C7 123.3(3) . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 117.1(3) . . ?
C12 C11 C16 118.3(3) . . ?
C10 C11 C16 124.6(3) . . ?
N1 C12 C11 122.8(3) . . ?
N1 C12 C13 117.0(2) . . ?
C11 C12 C13 120.2(3) . . ?
N2 C13 C14 123.2(3) . . ?
N2 C13 C12 117.2(2) . . ?
C14 C13 C12 119.6(3) . . ?
C17 C14 C13 116.7(3) . . ?
C17 C14 C15 124.9(3) . . ?
C13 C14 C15 118.4(3) . . ?
C16 C15 C14 122.0(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C11 121.5(3) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C18 C17 C14 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C14 C17 H17 120.0 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
N2 C19 C18 121.0(3) . . ?
N2 C19 C20 116.3(3) . . ?
C18 C19 C20 122.6(3) . . ?
O2 C20 C19 108.5(2) . . ?
O2 C20 H20A 110.0 . . ?
C19 C20 H20A 110.0 . . ?
O2 C20 H20B 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
O2 C21 C26 115.5(3) . . ?
O2 C21 C22 125.0(3) . . ?
C26 C21 C22 119.5(3) . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 119.0(4) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 C27 C32 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C32 C27 H27 119.8 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 119.0(4) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 121.7(4) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C32 118.6(4) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
O3 C32 C27 115.9(3) . . ?
O3 C32 C31 124.6(3) . . ?
C27 C32 C31 119.5(3) . . ?
O3 C33 C34 107.7(2) . . ?
O3 C33 H33A 110.2 . . ?
C34 C33 H33A 110.2 . . ?
O3 C33 H33B 110.2 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
N3 C34 C35 121.4(3) . . ?
N3 C34 C33 116.1(3) . . ?
C35 C34 C33 122.5(3) . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 119.9(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 116.7(3) . . ?
C36 C37 C42 123.7(3) . . ?
C38 C37 C42 119.6(3) . . ?
N3 C38 C37 123.2(3) . . ?
N3 C38 C39 117.5(2) . . ?
C37 C38 C39 119.3(3) . . ?
N4 C39 C40 122.8(3) . . ?
N4 C39 C38 117.3(2) . . ?
C40 C39 C38 119.9(3) . . ?
C39 C40 C43 117.4(3) . . ?
C39 C40 C41 119.0(3) . . ?
C43 C40 C41 123.6(3) . . ?
C42 C41 C40 121.3(3) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C37 121.0(3) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C44 C43 C40 119.7(3) . . ?
C44 C43 H43 120.1 . . ?
C40 C43 H43 120.1 . . ?
C43 C44 C45 120.1(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
N4 C45 C44 121.8(3) . . ?
N4 C45 C46 115.2(2) . . ?
C44 C45 C46 123.0(3) . . ?
O4 C46 C45 113.2(3) . . ?
O4 C46 H46A 108.9 . . ?
C45 C46 H46A 108.9 . . ?
O4 C46 H46B 108.9 . . ?
C45 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C52 C47 C48 120.3(3) . . ?
C52 C47 O4 124.1(3) . . ?
C48 C47 O4 115.6(3) . . ?
C47 C48 C49 118.8(3) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
C50 C49 C48 121.4(3) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C51 C50 C49 119.0(4) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C50 C51 C52 121.3(4) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C47 C52 C51 119.1(3) . . ?
C47 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
F2 P1 F4 93.4(2) . . ?
F2 P1 F6 93.06(19) . . ?
F4 P1 F6 91.52(16) . . ?
F2 P1 F5 178.3(2) . . ?
F4 P1 F5 87.1(2) . . ?
F6 P1 F5 88.5(2) . . ?
F2 P1 F3 87.99(18) . . ?
F4 P1 F3 90.73(16) . . ?
F6 P1 F3 177.45(17) . . ?
F5 P1 F3 90.4(2) . . ?
F2 P1 F1 90.0(2) . . ?
F4 P1 F1 176.4(2) . . ?
F6 P1 F1 89.44(16) . . ?
F5 P1 F1 89.4(2) . . ?
F3 P1 F1 88.24(16) . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.051



#===========================================================================
# start Validation Reply Form
_vrf_PLAT154_mo_CHEM0123_a0ma_a  
;
PROBLEM: The su's on the Cell Angles are Equal ..........    0.00100 Degree
RESPONSE: The su on the cell angles are from the SAINT/XPREP program. It 
should be accidental that they are equal.

;
_vrf_PLAT220_mo_CHEM0123_a0ma_a  
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        3.4 Ratio 
RESPONSE: 
;
_vrf_PLAT231_mo_CHEM0123_a0ma_a  
;
PROBLEM:  Hirshfeld Test (Solvent)   P1     --  F1      ..        5.5 su 
RESPONSE: This may be due to the high fluxional properties of the PF~6~ 
group.
;
_vrf_PLAT241_mo_CHEM0123_a0ma_a  
;
PROBLEM: High      Ueq as Compared to Neighbors for .....         O1 Check
RESPONSE: The atom O1 may be having slight disorder, the data being collected
at room temperature makes the differentiation of the disordered component 
impossible.
;
_vrf_PLAT242_mo_CHEM0123_a0ma_a  
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....         C6 Check
RESPONSE: This may be related to the slightly disordered of atom O1.
;
_vrf_PLAT244_mo_CHEM0123_a0ma_a  
;
PROBLEM: Low   'Solvent' Ueq as Compared to Neighbors of          P1 Check
RESPONSE: This may be due to the high fluxional properties of the PF~6~ 
group.
;
_vrf_PLAT341_mo_CHEM0123_a0ma_a  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0061 Ang.
RESPONSE: 
;
_vrf_PLAT760_mo_CHEM0123_a0ma_a  
;
PROBLEM:  CIF Contains no Torsion Angles .................          ? Info
RESPONSE: The CONF command was not included in the refinement.
;
_vrf_PLAT909_mo_CHEM0123_a0ma_a  
;
PROBLEM: Percentage of Observed Data at Theta(Max) still          49 % 
RESPONSE: 
;
_vrf_PLAT910_mo_CHEM0123_a0ma_a  
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...          8 Report
RESPONSE: 
;
_vrf_PLAT_mo_CHEM0123_a0ma_a     
;
PROBLEM: 
RESPONSE: 
;
####################################################################### 
# 
# 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_CHEM0128_a0ma
_database_code_depnum_ccdc_archive 'CCDC 1431358'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2015-12-08 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         'C16 H16 Cl2 Cu N2 O2'
_chemical_formula_sum            'C16 H16 Cl2 Cu N2 O2'
_chemical_formula_weight         402.75

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4793(3)
_cell_length_b                   8.9464(3)
_cell_length_c                   11.1491(4)
_cell_angle_alpha                89.797(1)
_cell_angle_beta                 85.558(1)
_cell_angle_gamma                74.370(1)
_cell_volume                     811.91(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9252
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             410
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    1.683
_shelx_estimated_absorpt_T_min   0.595
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5298
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus I\mS'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 1024
_diffrn_reflns_number            26210
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.943
_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             2858
_reflns_number_gt                2657
_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       'APEX3 v2015.1-0 (Bruker, 2015)'
_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, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et. al, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0382P)²+0.5940P] 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         2858
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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 0.21958(3) 0.34360(3) 0.78080(2) 0.03445(12) Uani 1 1 d . . . . .
Cl1 Cl 0.04770(9) 0.19987(8) 0.77330(6) 0.04808(18) Uani 1 1 d . . . . .
Cl2 Cl 0.48389(8) 0.17280(7) 0.79421(6) 0.04291(17) Uani 1 1 d . . . . .
O1 O 0.1699(3) 0.3665(2) 0.98256(15) 0.0488(5) Uani 1 1 d . . . . .
O2 O 0.1419(4) 0.2202(3) 0.36726(18) 0.0807(9) Uani 1 1 d . . . . .
N1 N 0.2648(2) 0.5382(2) 0.82556(17) 0.0332(4) Uani 1 1 d . . . . .
N2 N 0.2330(2) 0.4409(2) 0.60640(16) 0.0300(4) Uani 1 1 d . . . . .
C1 C 0.2705(3) 0.5836(3) 0.9375(2) 0.0394(6) Uani 1 1 d . . . . .
C2 C 0.3086(4) 0.7227(3) 0.9628(3) 0.0493(7) Uani 1 1 d . . . . .
H2 H 0.3092 0.7544 1.0420 0.059 Uiso 1 1 calc R U . . .
C3 C 0.3448(3) 0.8111(3) 0.8703(3) 0.0478(7) Uani 1 1 d . . . . .
H3 H 0.3711 0.9030 0.8866 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3424(3) 0.7640(3) 0.7506(2) 0.0387(5) Uani 1 1 d . . . . .
C5 C 0.3819(3) 0.8458(3) 0.6475(3) 0.0447(6) Uani 1 1 d . . . . .
H5 H 0.4143 0.9360 0.6575 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3727(3) 0.7938(3) 0.5356(3) 0.0415(6) Uani 1 1 d . . . . .
H6 H 0.4013 0.8476 0.4697 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3198(3) 0.6573(3) 0.5162(2) 0.0341(5) Uani 1 1 d . . . . .
C8 C 0.3012(3) 0.6020(3) 0.4024(2) 0.0395(6) Uani 1 1 d . . . . .
H8 H 0.3239 0.6539 0.3336 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2497(3) 0.4716(3) 0.3936(2) 0.0398(6) Uani 1 1 d . . . . .
H9 H 0.2357 0.4351 0.3182 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2174(3) 0.3909(3) 0.4970(2) 0.0317(5) Uani 1 1 d . . . . .
C11 C 0.2827(3) 0.5728(2) 0.6155(2) 0.0303(5) Uani 1 1 d . . . . .
C12 C 0.2977(3) 0.6263(3) 0.7331(2) 0.0331(5) Uani 1 1 d . . . . .
C13 C 0.2372(3) 0.4770(3) 1.0339(2) 0.0447(6) Uani 1 1 d . . . . .
H13A H 0.3385 0.4251 1.0690 0.054 Uiso 1 1 calc R U . . .
H13B H 0.1608 0.5358 1.0971 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1680(5) 0.2391(4) 1.0602(3) 0.0639(8) Uani 1 1 d . . . . .
H14A H 0.1238 0.1662 1.0204 0.096 Uiso 1 1 calc R U . . .
H14B H 0.1009 0.2769 1.1329 0.096 Uiso 1 1 calc R U . . .
H14C H 0.2779 0.1889 1.0794 0.096 Uiso 1 1 calc R U . . .
C15 C 0.1654(3) 0.2447(3) 0.4858(2) 0.0399(6) Uani 1 1 d . . . . .
H15A H 0.2492 0.1577 0.5135 0.048 Uiso 1 1 calc R U . . .
H15B H 0.0642 0.2532 0.5355 0.048 Uiso 1 1 calc R U . . .
C16 C 0.0955(4) 0.0839(3) 0.3459(2) 0.0483(7) Uani 1 1 d . . . . .
H16A H 0.1799 -0.0044 0.3684 0.072 Uiso 1 1 calc R U . . .
H16B H 0.0803 0.0756 0.2620 0.072 Uiso 1 1 calc R U . . .
H16C H -0.0054 0.0874 0.3927 0.072 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
Cu1 N1 1.9553(19) . ?
Cu1 N2 2.1351(18) . ?
Cu1 Cl1 2.1941(7) . ?
Cu1 O1 2.2559(18) . ?
Cu1 Cl2 2.3633(7) . ?
O1 C13 1.411(3) . ?
O1 C14 1.431(4) . ?
O2 C15 1.379(3) . ?
O2 C16 1.405(3) . ?
N1 C1 1.322(3) . ?
N1 C12 1.352(3) . ?
N2 C10 1.329(3) . ?
N2 C11 1.362(3) . ?
C1 C2 1.402(4) . ?
C1 C13 1.495(4) . ?
C2 C3 1.363(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(4) . ?
C3 H3 0.9300 . ?
C4 C12 1.402(3) . ?
C4 C5 1.427(4) . ?
C5 C6 1.347(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.432(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(4) . ?
C7 C11 1.402(3) . ?
C8 C9 1.358(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(3) . ?
C9 H9 0.9300 . ?
C10 C15 1.497(3) . ?
C11 C12 1.424(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
N1 Cu1 N2 80.79(7) . . ?
N1 Cu1 Cl1 150.07(6) . . ?
N2 Cu1 Cl1 105.81(5) . . ?
N1 Cu1 O1 74.14(7) . . ?
N2 Cu1 O1 151.86(7) . . ?
Cl1 Cu1 O1 90.38(5) . . ?
N1 Cu1 Cl2 99.26(6) . . ?
N2 Cu1 Cl2 103.90(5) . . ?
Cl1 Cu1 Cl2 107.07(3) . . ?
O1 Cu1 Cl2 92.69(6) . . ?
C13 O1 C14 112.8(2) . . ?
C13 O1 Cu1 113.29(15) . . ?
C14 O1 Cu1 124.10(18) . . ?
C15 O2 C16 114.4(2) . . ?
C1 N1 C12 119.8(2) . . ?
C1 N1 Cu1 124.39(18) . . ?
C12 N1 Cu1 115.82(15) . . ?
C10 N2 C11 117.87(19) . . ?
C10 N2 Cu1 132.91(15) . . ?
C11 N2 Cu1 108.89(14) . . ?
N1 C1 C2 121.3(2) . . ?
N1 C1 C13 116.2(2) . . ?
C2 C1 C13 122.6(2) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C12 C4 C3 116.6(2) . . ?
C12 C4 C5 118.6(2) . . ?
C3 C4 C5 124.8(2) . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.4(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C11 116.9(2) . . ?
C8 C7 C6 123.8(2) . . ?
C11 C7 C6 119.3(2) . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
N2 C10 C9 121.4(2) . . ?
N2 C10 C15 118.3(2) . . ?
C9 C10 C15 120.3(2) . . ?
N2 C11 C7 123.7(2) . . ?
N2 C11 C12 117.5(2) . . ?
C7 C11 C12 118.8(2) . . ?
N1 C12 C4 122.5(2) . . ?
N1 C12 C11 116.4(2) . . ?
C4 C12 C11 121.1(2) . . ?
O1 C13 C1 108.6(2) . . ?
O1 C13 H13A 110.0 . . ?
C1 C13 H13A 110.0 . . ?
O1 C13 H13B 110.0 . . ?
C1 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C10 109.5(2) . . ?
O2 C15 H15A 109.8 . . ?
C10 C15 H15A 109.8 . . ?
O2 C15 H15B 109.8 . . ?
C10 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C12 N1 C1 C2 0.6(4) . . . . ?
Cu1 N1 C1 C2 178.05(19) . . . . ?
C12 N1 C1 C13 -178.3(2) . . . . ?
Cu1 N1 C1 C13 -0.9(3) . . . . ?
N1 C1 C2 C3 -1.8(4) . . . . ?
C13 C1 C2 C3 177.1(3) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C12 1.5(4) . . . . ?
C2 C3 C4 C5 -178.5(3) . . . . ?
C12 C4 C5 C6 1.5(4) . . . . ?
C3 C4 C5 C6 -178.5(3) . . . . ?
C4 C5 C6 C7 1.4(4) . . . . ?
C5 C6 C7 C8 177.1(2) . . . . ?
C5 C6 C7 C11 -2.4(4) . . . . ?
C11 C7 C8 C9 -0.2(4) . . . . ?
C6 C7 C8 C9 -179.7(2) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C11 N2 C10 C9 -0.5(3) . . . . ?
Cu1 N2 C10 C9 -172.97(17) . . . . ?
C11 N2 C10 C15 179.1(2) . . . . ?
Cu1 N2 C10 C15 6.6(3) . . . . ?
C8 C9 C10 N2 1.3(4) . . . . ?
C8 C9 C10 C15 -178.2(2) . . . . ?
C10 N2 C11 C7 -0.8(3) . . . . ?
Cu1 N2 C11 C7 173.45(18) . . . . ?
C10 N2 C11 C12 179.5(2) . . . . ?
Cu1 N2 C11 C12 -6.3(2) . . . . ?
C8 C7 C11 N2 1.1(3) . . . . ?
C6 C7 C11 N2 -179.4(2) . . . . ?
C8 C7 C11 C12 -179.1(2) . . . . ?
C6 C7 C11 C12 0.4(3) . . . . ?
C1 N1 C12 C4 1.7(3) . . . . ?
Cu1 N1 C12 C4 -175.93(17) . . . . ?
C1 N1 C12 C11 -177.6(2) . . . . ?
Cu1 N1 C12 C11 4.7(3) . . . . ?
C3 C4 C12 N1 -2.8(4) . . . . ?
C5 C4 C12 N1 177.3(2) . . . . ?
C3 C4 C12 C11 176.5(2) . . . . ?
C5 C4 C12 C11 -3.4(3) . . . . ?
N2 C11 C12 N1 1.6(3) . . . . ?
C7 C11 C12 N1 -178.2(2) . . . . ?
N2 C11 C12 C4 -177.7(2) . . . . ?
C7 C11 C12 C4 2.5(3) . . . . ?
C14 O1 C13 C1 166.8(2) . . . . ?
Cu1 O1 C13 C1 19.4(2) . . . . ?
N1 C1 C13 O1 -13.3(3) . . . . ?
C2 C1 C13 O1 167.8(2) . . . . ?
C16 O2 C15 C10 178.9(3) . . . . ?
N2 C10 C15 O2 174.6(2) . . . . ?
C9 C10 C15 O2 -5.9(4) . . . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.061



#===========================================================================
# start Validation Reply Form
_vrf_PLAT154_mo_CHEM0128_a0ma    
;
PROBLEM: The su's on the Cell Angles are Equal ..........    0.00100 Degree
RESPONSE: The su on the cell angles are from the SAINT/XPREP program. It 
should be accidental that they are equal.

;
_vrf_PLAT241_mo_CHEM0128_a0ma    
;
PROBLEM: High      Ueq as Compared to Neighbors for .....         O2 Check
RESPONSE: The atom O2 may exhibit slight disorder. 
;
_vrf_PLAT242_mo_CHEM0128_a0ma    
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....        C15 Check
RESPONSE: This may due to the atom O2 may exhibit slight disorder.
;
_vrf_PLAT794_mo_CHEM0128_a0ma    
;
PROBLEM: Tentative Bond Valency for Cu1     (II)    .....       2.11 Note
RESPONSE: this may be due to the dative bonding from atom O1.
;
_vrf_PLAT909_mo_CHEM0128_a0ma    
;
PROBLEM: Percentage of Observed Data at Theta(Max) still          80 %
RESPONSE: 
;
_vrf_PLAT910_mo_CHEM0128_a0ma    
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...          3 Report
RESPONSE: 
;
_vrf_PLAT_mo_CHEM0128_a0ma       
;
PROBLEM: 
RESPONSE: 
;
