# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_tgn428

_database_code_depnum_ccdc_archive 'CCDC 1415676'
_audit_update_record             
;
2015-07-28 deposited with the CCDC.
2015-10-09 downloaded from the CCDC.
;
_audit_contact_author            'Joerg Sundermeyer'
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Cu(PPh3)tpym]PF6'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 Cu N3 P, F6 P, C H Cl3'
_chemical_formula_sum            'C35 H29 Cl3 Cu F6 N3 P2'
_chemical_formula_weight         837.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.5970(3)
_cell_length_b                   18.9423(8)
_cell_length_c                   11.5950(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.2000(10)
_cell_angle_gamma                90
_cell_volume                     1803.77(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    148
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      24.09

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.978
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   
;
Bruker: SADABS v2012/1, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS Microfocus Source'
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            26555
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.614
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7884
_reflns_number_gt                7265
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.991

_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: Bruker Instrument Service v3.0.26, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_cell_refinement       
;
Bruker: APEX2 v2013.10-0, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_data_reduction        
;
Bruker: SAINT V8.27B, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_structure_solution    
;
SIR97 (A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, 
A. Guagliardi, A. G. G. Moliterni, G. Polidori, 
R. Spagna, J. Appl. Cryst. 1999, 32, 115-119)
;
_computing_structure_refinement  
;
SHELXL-2014/7 (G. M. Sheldrick, Acta Cryst. A 2008, 64, 112-122)
;
_computing_molecular_graphics    
;
Ortep-3 for Windows (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)
DIAMOND 3.2k (K. Brandenburg, 2006. DIAMOND. Crystal Impact GbR, Bonn, Germany)
;
_computing_publication_material  
;
WinGX 2014.1 (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)
;
_refine_special_details          
; 
Department of Chemistry 
University of Anywhere 
Sometown 
Somewhere, UK 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+0.3024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3164 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.012(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7884
_refine_ls_number_parameters     506
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.038
_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
C1 C 0.8792(4) 0.67665(17) 0.9175(3) 0.0179(6) Uani 1 1 d . . . . .
C2 C 0.9588(4) 0.6942(2) 1.0353(3) 0.0272(7) Uani 1 1 d . . . . .
H2 H 0.9552 0.6636 1.0994 0.033 Uiso 1 1 calc R U . . .
C3 C 1.0452(5) 0.7578(2) 1.0593(3) 0.0342(9) Uani 1 1 d . . . . .
H3 H 1.1020 0.7709 1.1399 0.041 Uiso 1 1 calc R U . . .
C4 C 1.0467(5) 0.80117(19) 0.9644(3) 0.0297(8) Uani 1 1 d . . . . .
H4 H 1.1052 0.8444 0.9782 0.036 Uiso 1 1 calc R U . . .
C5 C 0.9617(4) 0.78067(17) 0.8489(3) 0.0233(7) Uani 1 1 d . . . . .
H5 H 0.9612 0.8111 0.7837 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8565(4) 0.56145(17) 0.8047(3) 0.0182(6) Uani 1 1 d . . . . .
C7 C 0.9285(4) 0.49629(18) 0.8446(3) 0.0260(7) Uani 1 1 d . . . . .
H7 H 0.9353 0.4792 0.9230 0.031 Uiso 1 1 calc R U . . .
C8 C 0.9898(5) 0.4573(2) 0.7668(4) 0.0342(9) Uani 1 1 d . . . . .
H8 H 1.0395 0.4129 0.7916 0.041 Uiso 1 1 calc R U . . .
C9 C 0.9786(4) 0.48296(19) 0.6536(4) 0.0308(8) Uani 1 1 d . . . . .
H9 H 1.0207 0.4568 0.5996 0.037 Uiso 1 1 calc R U . . .
C10 C 0.9048(4) 0.54765(18) 0.6201(3) 0.0232(7) Uani 1 1 d . . . . .
H10 H 0.8962 0.5653 0.5418 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6055(4) 0.61891(16) 0.8318(3) 0.0170(6) Uani 1 1 d . . . . .
C12 C 0.4951(4) 0.59395(19) 0.8884(3) 0.0237(7) Uani 1 1 d . . . . .
H12 H 0.5320 0.5686 0.9622 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3304(5) 0.6064(2) 0.8362(3) 0.0296(8) Uani 1 1 d . . . . .
H13 H 0.2531 0.5896 0.8735 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2801(4) 0.6436(2) 0.7293(3) 0.0274(8) Uani 1 1 d . . . . .
H14 H 0.1680 0.6532 0.6922 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3969(4) 0.66659(17) 0.6768(3) 0.0219(7) Uani 1 1 d . . . . .
H15 H 0.3623 0.6918 0.6028 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7873(4) 0.60691(16) 0.8863(3) 0.0177(6) Uani 1 1 d . . . . .
H16 H 0.8031 0.5804 0.9635 0.021 Uiso 1 1 calc R U . . .
C17 C 0.5865(3) 0.69767(16) 0.3582(3) 0.0141(6) Uani 1 1 d . . . . .
C18 C 0.5063(4) 0.63749(16) 0.3781(3) 0.0179(6) Uani 1 1 d . . . . .
H18 H 0.5229 0.6212 0.4583 0.022 Uiso 1 1 calc R U . . .
C19 C 0.4018(4) 0.60058(17) 0.2822(3) 0.0205(7) Uani 1 1 d . . . . .
H19 H 0.3492 0.5589 0.2968 0.025 Uiso 1 1 calc R U . . .
C20 C 0.3751(4) 0.62496(18) 0.1660(3) 0.0242(7) Uani 1 1 d . . . . .
H20 H 0.3019 0.6006 0.1006 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4547(4) 0.6848(2) 0.1443(3) 0.0281(7) Uani 1 1 d . . . . .
H21 H 0.4362 0.7013 0.0640 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5617(4) 0.72082(18) 0.2400(3) 0.0242(7) Uani 1 1 d . . . . .
H22 H 0.6180 0.7612 0.2246 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6427(4) 0.83308(17) 0.4796(3) 0.0154(6) Uani 1 1 d . . . . .
C24 C 0.5760(4) 0.85814(18) 0.5680(3) 0.0218(7) Uani 1 1 d . . . . .
H24 H 0.5746 0.8288 0.6341 0.026 Uiso 1 1 calc R U . . .
C25 C 0.5115(4) 0.9262(2) 0.5591(4) 0.0290(9) Uani 1 1 d . . . . .
H25 H 0.4666 0.9432 0.6195 0.035 Uiso 1 1 calc R U . . .
C26 C 0.5126(4) 0.96913(19) 0.4632(4) 0.0304(9) Uani 1 1 d . . . . .
H26 H 0.4642 1.0147 0.4558 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5840(5) 0.94583(19) 0.3776(3) 0.0314(8) Uani 1 1 d . . . . .
H27 H 0.5884 0.9760 0.3132 0.038 Uiso 1 1 calc R U . . .
C28 C 0.6492(4) 0.87841(18) 0.3861(3) 0.0242(7) Uani 1 1 d . . . . .
H28 H 0.6989 0.8628 0.3275 0.029 Uiso 1 1 calc R U . . .
C29 C 0.9095(3) 0.75339(16) 0.4549(3) 0.0142(6) Uani 1 1 d . . . . .
C30 C 1.0110(4) 0.81039(18) 0.5034(3) 0.0202(7) Uani 1 1 d . . . . .
H30 H 0.9792 0.8437 0.5533 0.024 Uiso 1 1 calc R U . . .
C31 C 1.1576(4) 0.8183(2) 0.4788(3) 0.0273(8) Uani 1 1 d . . . . .
H31 H 1.2252 0.8576 0.5109 0.033 Uiso 1 1 calc R U . . .
C32 C 1.2070(4) 0.7698(2) 0.4082(3) 0.0258(8) Uani 1 1 d . . . . .
H32 H 1.3068 0.7763 0.3899 0.031 Uiso 1 1 calc R U . . .
C33 C 1.1104(4) 0.71138(19) 0.3638(3) 0.0252(8) Uani 1 1 d . . . . .
H33 H 1.1466 0.6768 0.3183 0.030 Uiso 1 1 calc R U . . .
C34 C 0.9606(4) 0.70328(16) 0.3856(3) 0.0189(7) Uani 1 1 d . . . . .
H34 H 0.8935 0.6638 0.3536 0.023 Uiso 1 1 calc R U . . .
C35 C 0.5192(5) 0.8931(2) 0.9225(3) 0.0283(8) Uani 1 1 d . . . . .
H35 H 0.4233 0.9201 0.8719 0.034 Uiso 1 1 calc R U . . .
N1 N 0.8798(3) 0.71961(13) 0.8246(2) 0.0169(5) Uani 1 1 d . . . . .
N2 N 0.8448(3) 0.58664(14) 0.6939(2) 0.0177(6) Uani 1 1 d . . . . .
N3 N 0.5565(3) 0.65468(14) 0.7265(2) 0.0176(5) Uani 1 1 d . . . . .
F1 F 0.9573(4) 0.93313(17) 0.7242(3) 0.0421(9) Uani 0.766(5) 1 d . . P A 1
F2 F 0.9957(4) 1.03489(19) 0.6404(3) 0.0416(9) Uani 0.766(5) 1 d . . P A 1
F3 F 1.2070(4) 1.0607(2) 0.8039(3) 0.0512(11) Uani 0.766(5) 1 d . . P A 1
F4 F 1.1718(4) 0.9581(2) 0.8897(3) 0.0401(9) Uani 0.766(5) 1 d . . P A 1
F5 F 1.2048(4) 0.9579(3) 0.7026(3) 0.0537(12) Uani 0.766(5) 1 d . . P A 1
F6 F 0.9637(4) 1.03312(18) 0.8281(3) 0.0372(9) Uani 0.766(5) 1 d . . P A 1
F11 F 0.957(2) 0.9769(11) 0.6366(16) 0.115(8) Uani 0.234(5) 1 d . U P A 2
F12 F 1.194(2) 1.0219(11) 0.6732(17) 0.110(7) Uani 0.234(5) 1 d . U P A 2
F13 F 0.997(2) 0.9589(10) 0.832(2) 0.114(7) Uani 0.234(5) 1 d . U P A 2
F14 F 1.2484(16) 1.0068(9) 0.8650(14) 0.083(6) Uani 0.234(5) 1 d . U P A 2
F15 F 1.1746(13) 0.9129(6) 0.7452(12) 0.046(3) Uani 0.234(5) 1 d . . P A 2
F16 F 1.0199(13) 1.0636(5) 0.7694(11) 0.042(3) Uani 0.234(5) 1 d . . P A 2
P1 P 0.71844(9) 0.74257(4) 0.49081(7) 0.01302(15) Uani 1 1 d . . . . .
P2 P 1.08601(11) 0.99452(5) 0.76164(8) 0.02370(19) Uani 1 1 d . . . . .
Cu1 Cu 0.74205(4) 0.68665(2) 0.65751(3) 0.01593(9) Uani 1 1 d . . . . .
Cl1 Cl 0.69741(12) 0.93013(6) 0.90324(11) 0.0449(3) Uani 1 1 d . . . . .
Cl2 Cl 0.5014(2) 0.80505(7) 0.87359(14) 0.0781(5) Uani 1 1 d . . . . .
Cl3 Cl 0.51922(15) 0.89716(6) 1.07388(8) 0.0431(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.350(4) . ?
C1 C2 1.376(4) . ?
C1 C16 1.527(4) . ?
C2 C3 1.400(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.340(4) . ?
C5 H5 0.9500 . ?
C6 N2 1.347(4) . ?
C6 C7 1.397(4) . ?
C6 C16 1.524(4) . ?
C7 C8 1.385(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.343(4) . ?
C10 H10 0.9500 . ?
C11 N3 1.351(4) . ?
C11 C12 1.387(4) . ?
C11 C16 1.520(4) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(5) . ?
C14 H14 0.9500 . ?
C15 N3 1.341(4) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C17 C18 1.386(4) . ?
C17 C22 1.395(4) . ?
C17 P1 1.828(3) . ?
C18 C19 1.394(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.396(4) . ?
C23 C28 1.398(5) . ?
C23 P1 1.825(3) . ?
C24 C25 1.396(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.395(4) . ?
C29 C30 1.398(4) . ?
C29 P1 1.822(3) . ?
C30 C31 1.380(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 Cl2 1.754(4) . ?
C35 Cl3 1.757(4) . ?
C35 Cl1 1.758(4) . ?
C35 H35 1.0000 . ?
N1 Cu1 2.047(3) . ?
N2 Cu1 2.080(3) . ?
N3 Cu1 2.075(3) . ?
F1 P2 1.575(3) . ?
F2 P2 1.587(3) . ?
F3 P2 1.609(3) . ?
F4 P2 1.606(3) . ?
F5 P2 1.551(3) . ?
F6 P2 1.647(3) . ?
F11 P2 1.579(13) . ?
F12 P2 1.658(14) . ?
F13 P2 1.445(13) . ?
F14 P2 1.565(10) . ?
F15 P2 1.759(10) . ?
F16 P2 1.440(9) . ?
P1 Cu1 2.1604(8) . ?

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 C1 C2 121.8(3) . . ?
N1 C1 C16 117.1(3) . . ?
C2 C1 C16 121.0(3) . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N2 C6 C7 122.0(3) . . ?
N2 C6 C16 117.3(3) . . ?
C7 C6 C16 120.7(3) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 118.5(4) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 122.7(3) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N3 C11 C12 121.7(3) . . ?
N3 C11 C16 117.3(3) . . ?
C12 C11 C16 121.0(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 118.6(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N3 C15 C14 122.7(3) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C11 C16 C6 111.6(3) . . ?
C11 C16 C1 111.4(2) . . ?
C6 C16 C1 111.5(3) . . ?
C11 C16 H16 107.3 . . ?
C6 C16 H16 107.3 . . ?
C1 C16 H16 107.3 . . ?
C18 C17 C22 118.9(3) . . ?
C18 C17 P1 117.3(2) . . ?
C22 C17 P1 123.8(2) . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 C28 118.7(3) . . ?
C24 C23 P1 118.9(2) . . ?
C28 C23 P1 122.5(2) . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.8(3) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C34 C29 C30 119.5(3) . . ?
C34 C29 P1 120.9(2) . . ?
C30 C29 P1 119.5(2) . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 119.7(3) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
Cl2 C35 Cl3 109.8(2) . . ?
Cl2 C35 Cl1 109.5(2) . . ?
Cl3 C35 Cl1 111.5(2) . . ?
Cl2 C35 H35 108.6 . . ?
Cl3 C35 H35 108.6 . . ?
Cl1 C35 H35 108.6 . . ?
C5 N1 C1 118.6(3) . . ?
C5 N1 Cu1 125.7(2) . . ?
C1 N1 Cu1 115.7(2) . . ?
C10 N2 C6 118.6(3) . . ?
C10 N2 Cu1 126.3(2) . . ?
C6 N2 Cu1 115.1(2) . . ?
C15 N3 C11 118.6(3) . . ?
C15 N3 Cu1 126.3(2) . . ?
C11 N3 Cu1 115.2(2) . . ?
C29 P1 C23 101.84(14) . . ?
C29 P1 C17 103.74(13) . . ?
C23 P1 C17 104.93(14) . . ?
C29 P1 Cu1 114.03(10) . . ?
C23 P1 Cu1 117.47(10) . . ?
C17 P1 Cu1 113.26(10) . . ?
F16 P2 F13 96.0(9) . . ?
F16 P2 F14 95.5(7) . . ?
F13 P2 F14 97.9(13) . . ?
F5 P2 F1 92.8(2) . . ?
F16 P2 F11 93.8(7) . . ?
F13 P2 F11 94.3(14) . . ?
F14 P2 F11 163.8(10) . . ?
F5 P2 F2 92.1(2) . . ?
F1 P2 F2 89.53(19) . . ?
F5 P2 F4 91.95(19) . . ?
F1 P2 F4 91.8(2) . . ?
F2 P2 F4 175.64(19) . . ?
F5 P2 F3 91.8(2) . . ?
F1 P2 F3 175.4(2) . . ?
F2 P2 F3 89.85(19) . . ?
F4 P2 F3 88.5(2) . . ?
F5 P2 F6 178.39(19) . . ?
F1 P2 F6 87.88(18) . . ?
F2 P2 F6 89.31(18) . . ?
F4 P2 F6 86.57(16) . . ?
F3 P2 F6 87.50(19) . . ?
F16 P2 F12 93.3(8) . . ?
F13 P2 F12 170.4(11) . . ?
F14 P2 F12 83.7(11) . . ?
F11 P2 F12 82.5(13) . . ?
F16 P2 F15 175.7(7) . . ?
F13 P2 F15 88.3(9) . . ?
F14 P2 F15 84.1(6) . . ?
F11 P2 F15 85.6(6) . . ?
F12 P2 F15 82.4(8) . . ?
N1 Cu1 N3 91.13(10) . . ?
N1 Cu1 N2 89.64(10) . . ?
N3 Cu1 N2 89.13(10) . . ?
N1 Cu1 P1 124.92(8) . . ?
N3 Cu1 P1 127.47(8) . . ?
N2 Cu1 P1 123.36(7) . . ?

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
N1 C1 C2 C3 -1.2(5) . . . . ?
C16 C1 C2 C3 178.2(3) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 N1 -1.2(6) . . . . ?
N2 C6 C7 C8 0.3(5) . . . . ?
C16 C6 C7 C8 -179.8(3) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C8 C9 C10 N2 0.5(5) . . . . ?
N3 C11 C12 C13 -0.5(5) . . . . ?
C16 C11 C12 C13 179.6(3) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C13 C14 C15 N3 -0.6(5) . . . . ?
N3 C11 C16 C6 -63.2(4) . . . . ?
C12 C11 C16 C6 116.7(3) . . . . ?
N3 C11 C16 C1 62.2(3) . . . . ?
C12 C11 C16 C1 -117.9(3) . . . . ?
N2 C6 C16 C11 61.3(4) . . . . ?
C7 C6 C16 C11 -118.6(3) . . . . ?
N2 C6 C16 C1 -64.1(4) . . . . ?
C7 C6 C16 C1 116.0(3) . . . . ?
N1 C1 C16 C11 -65.6(4) . . . . ?
C2 C1 C16 C11 115.0(3) . . . . ?
N1 C1 C16 C6 59.9(4) . . . . ?
C2 C1 C16 C6 -119.6(3) . . . . ?
C22 C17 C18 C19 -0.4(5) . . . . ?
P1 C17 C18 C19 179.2(2) . . . . ?
C17 C18 C19 C20 -1.3(5) . . . . ?
C18 C19 C20 C21 1.6(5) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 C17 -1.4(6) . . . . ?
C18 C17 C22 C21 1.7(5) . . . . ?
P1 C17 C22 C21 -177.8(3) . . . . ?
C28 C23 C24 C25 2.6(5) . . . . ?
P1 C23 C24 C25 -177.6(3) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C27 -2.7(6) . . . . ?
C25 C26 C27 C28 2.4(6) . . . . ?
C26 C27 C28 C23 0.5(6) . . . . ?
C24 C23 C28 C27 -3.0(5) . . . . ?
P1 C23 C28 C27 177.2(3) . . . . ?
C34 C29 C30 C31 2.5(5) . . . . ?
P1 C29 C30 C31 178.7(3) . . . . ?
C29 C30 C31 C32 -1.1(5) . . . . ?
C30 C31 C32 C33 -1.7(5) . . . . ?
C31 C32 C33 C34 3.0(5) . . . . ?
C32 C33 C34 C29 -1.5(5) . . . . ?
C30 C29 C34 C33 -1.2(5) . . . . ?
P1 C29 C34 C33 -177.3(2) . . . . ?
C4 C5 N1 C1 0.7(5) . . . . ?
C4 C5 N1 Cu1 177.1(3) . . . . ?
C2 C1 N1 C5 0.6(5) . . . . ?
C16 C1 N1 C5 -178.9(3) . . . . ?
C2 C1 N1 Cu1 -176.2(3) . . . . ?
C16 C1 N1 Cu1 4.3(3) . . . . ?
C9 C10 N2 C6 -0.3(5) . . . . ?
C9 C10 N2 Cu1 176.7(2) . . . . ?
C7 C6 N2 C10 -0.1(5) . . . . ?
C16 C6 N2 C10 180.0(3) . . . . ?
C7 C6 N2 Cu1 -177.4(2) . . . . ?
C16 C6 N2 Cu1 2.7(4) . . . . ?
C14 C15 N3 C11 -0.1(5) . . . . ?
C14 C15 N3 Cu1 -179.7(3) . . . . ?
C12 C11 N3 C15 0.6(5) . . . . ?
C16 C11 N3 C15 -179.4(3) . . . . ?
C12 C11 N3 Cu1 -179.7(2) . . . . ?
C16 C11 N3 Cu1 0.2(3) . . . . ?
C34 C29 P1 C23 -141.7(3) . . . . ?
C30 C29 P1 C23 42.2(3) . . . . ?
C34 C29 P1 C17 -32.9(3) . . . . ?
C30 C29 P1 C17 151.0(3) . . . . ?
C34 C29 P1 Cu1 90.7(2) . . . . ?
C30 C29 P1 Cu1 -85.4(3) . . . . ?
C24 C23 P1 C29 -136.7(2) . . . . ?
C28 C23 P1 C29 43.1(3) . . . . ?
C24 C23 P1 C17 115.4(3) . . . . ?
C28 C23 P1 C17 -64.8(3) . . . . ?
C24 C23 P1 Cu1 -11.4(3) . . . . ?
C28 C23 P1 Cu1 168.4(2) . . . . ?
C18 C17 P1 C29 129.4(2) . . . . ?
C22 C17 P1 C29 -51.1(3) . . . . ?
C18 C17 P1 C23 -124.1(2) . . . . ?
C22 C17 P1 C23 55.4(3) . . . . ?
C18 C17 P1 Cu1 5.2(3) . . . . ?
C22 C17 P1 Cu1 -175.2(2) . . . . ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.051

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_tgn448

_database_code_depnum_ccdc_archive 'CCDC 1415677'
_audit_update_record             
;
2015-07-28 deposited with the CCDC.
2015-10-09 downloaded from the CCDC.
;
_audit_contact_author            'Joerg Sundermeyer'
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Cu(PPh3)tpym]BF4'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 Cu N3 P, 0.5(C H Cl3), B F4'
_chemical_formula_sum            'C34.50 H28.50 B Cl1.50 Cu F4 N3 P'
_chemical_formula_weight         719.60

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   12.8635(6)
_cell_length_b                   12.8635
_cell_length_c                   67.361(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9652.9(10)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    117
_cell_measurement_theta_min      4.1330
_cell_measurement_theta_max      19.6540

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             4404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    0.907
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   
;
Bruker: SADABS v2012/1, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS Microfocus Source'
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            28280
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -87
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_theta_min         3.032
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2458
_reflns_number_gt                1742
_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: Bruker Instrument Service v3.0.26, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_cell_refinement       
;
Bruker: APEX2 v2013.10-0, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_data_reduction        
;
Bruker: SAINT V8.27B, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_structure_solution    
;
SIR97 (A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, 
A. Guagliardi, A. G. G. Moliterni, G. Polidori, 
R. Spagna, J. Appl. Cryst. 1999, 32, 115-119)
;
_computing_structure_refinement  
;
SHELXL-2014/7 (G. M. Sheldrick, Acta Cryst. A 2008, 64, 112-122)
;
_computing_molecular_graphics    
;
Ortep-3 for Windows (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)
DIAMOND 3.2k (K. Brandenburg, 2006. DIAMOND. Crystal Impact GbR, Bonn, Germany)
;
_computing_publication_material  
;
WinGX 2014.1 (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)
;
_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)+(0.0415P)²+21.8286P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2458
_refine_ls_number_parameters     150
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3532(2) 0.7885(2) 0.04175(3) 0.0161(5) Uani 1 1 d . . . . .
C2 C 0.3671(2) 0.8736(2) 0.02778(4) 0.0214(5) Uani 1 1 d . . . . .
H2 H 0.3615 0.8559 0.0140 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3893(2) 0.9849(2) 0.03428(4) 0.0266(6) Uani 1 1 d . . . . .
H3 H 0.3994 1.0450 0.0250 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3964(2) 1.0073(2) 0.05439(4) 0.0269(6) Uani 1 1 d . . . . .
H4 H 0.4125 1.0833 0.0592 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3797(2) 0.9175(2) 0.06732(4) 0.0227(5) Uani 1 1 d . . . . .
H5 H 0.3834 0.9329 0.0812 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3333 0.6667 0.03518(6) 0.0161(8) Uani 1 3 d S T P . .
H6 H 0.3333 0.6667 0.0203 0.019 Uiso 1 3 calc R U P . .
C7 C 0.4477(2) 0.80594(19) 0.12256(3) 0.0145(5) Uani 1 1 d . . . . .
C8 C 0.5572(2) 0.8707(2) 0.11289(4) 0.0249(6) Uani 1 1 d . . . . .
H8 H 0.5696 0.8427 0.1005 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6485(2) 0.9756(2) 0.12105(4) 0.0321(7) Uani 1 1 d . . . . .
H9 H 0.7233 1.0187 0.1144 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6305(2) 1.0177(2) 0.13896(4) 0.0293(6) Uani 1 1 d . . . . .
H10 H 0.6928 1.0900 0.1445 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5223(2) 0.9544(2) 0.14861(4) 0.0232(5) Uani 1 1 d . . . . .
H11 H 0.5099 0.9831 0.1609 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4311(2) 0.8488(2) 0.14055(3) 0.0175(5) Uani 1 1 d . . . . .
H12 H 0.3568 0.8055 0.1473 0.021 Uiso 1 1 calc R U . . .
C13 C 0.6667 0.3333 0.0833 0.080(3) Uani 1 6 d S T P . .
H13 H 0.6667 0.3333 0.0982 0.096 Uiso 0.5 3 calc R U P . .
B1 B 0.6667 0.3333 0.01973(9) 0.0406(14) Uani 1 3 d S T P . .
N1 N 0.35832(17) 0.80895(17) 0.06129(3) 0.0161(4) Uani 1 1 d . . . . .
F1 F 0.56660(16) 0.23282(16) 0.01173(3) 0.0509(5) Uani 1 1 d . . . . .
F2 F 0.637(3) 0.346(3) 0.03867(8) 0.100(5) Uani 0.3333 1 d . U P . .
P1 P 0.3333 0.6667 0.11110(2) 0.0129(2) Uani 1 3 d S T P . .
Cu1 Cu 0.3333 0.6667 0.07906(2) 0.01550(14) Uani 1 3 d S T P . .
Cl1 Cl 0.5359(5) 0.3314(9) 0.07957(8) 0.0557(14) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.522(3) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.344(3) . ?
C5 H5 0.9500 . ?
C6 H6 1.0000 . ?
C7 C8 1.388(3) . ?
C7 C12 1.391(3) . ?
C7 P1 1.826(2) . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 Cl1 1.6882(17) . ?
C13 H13 1.0000 . ?
B1 F2 1.366(8) . ?
B1 F1 1.398(3) . ?
N1 Cu1 2.0728(19) . ?
P1 Cu1 2.1583(10) . ?

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 C1 C2 122.6(2) . . ?
N1 C1 C6 117.1(2) . . ?
C2 C1 C6 120.3(2) . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C1 C6 C1 111.91(15) 2_665 3_565 ?
C1 C6 C1 111.91(15) 2_665 . ?
C1 C6 C1 111.91(15) 3_565 . ?
C1 C6 H6 106.9 2_665 . ?
C1 C6 H6 106.9 3_565 . ?
C1 C6 H6 106.9 . . ?
C8 C7 C12 118.8(2) . . ?
C8 C7 P1 117.91(17) . . ?
C12 C7 P1 123.29(17) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
Cl1 C13 Cl1 117.79(9) 2_655 3_665 ?
Cl1 C13 Cl1 117.79(9) 2_655 . ?
Cl1 C13 Cl1 117.79(9) 3_665 . ?
Cl1 C13 H13 98.6 2_655 . ?
Cl1 C13 H13 98.6 3_665 . ?
Cl1 C13 H13 98.6 . . ?
F2 B1 F1 132.4(8) . 2_655 ?
F2 B1 F1 96.7(8) 3_665 2_655 ?
F2 B1 F1 106.7(14) 2_655 2_655 ?
F2 B1 F1 96.7(8) . 3_665 ?
F2 B1 F1 106.7(14) 3_665 3_665 ?
F2 B1 F1 132.4(8) 2_655 3_665 ?
F1 B1 F1 106.1(3) 2_655 3_665 ?
F2 B1 F1 106.7(14) . . ?
F2 B1 F1 132.4(8) 3_665 . ?
F2 B1 F1 96.7(8) 2_655 . ?
F1 B1 F1 106.1(3) 2_655 . ?
F1 B1 F1 106.1(3) 3_665 . ?
C1 N1 C5 117.8(2) . . ?
C1 N1 Cu1 115.06(15) . . ?
C5 N1 Cu1 127.13(16) . . ?
F2 F2 F2 59.996(2) 3_665 2_655 ?
F2 F2 B1 72.0(4) 3_665 . ?
F2 F2 B1 72.0(4) 2_655 . ?
C7 P1 C7 103.41(9) . 2_665 ?
C7 P1 C7 103.41(9) . 3_565 ?
C7 P1 C7 103.41(9) 2_665 3_565 ?
C7 P1 Cu1 115.01(7) . . ?
C7 P1 Cu1 115.01(7) 2_665 . ?
C7 P1 Cu1 115.01(7) 3_565 . ?
N1 Cu1 N1 90.01(7) . 2_665 ?
N1 Cu1 N1 90.01(7) . 3_565 ?
N1 Cu1 N1 90.01(7) 2_665 3_565 ?
N1 Cu1 P1 125.26(5) . . ?
N1 Cu1 P1 125.26(5) 2_665 . ?
N1 Cu1 P1 125.26(5) 3_565 . ?
Cl1 Cl1 C13 81.34(18) 16_554 . ?

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
N1 C1 C2 C3 1.2(3) . . . . ?
C6 C1 C2 C3 -177.74(19) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 N1 1.0(4) . . . . ?
N1 C1 C6 C1 64.3(3) . . . 2_665 ?
C2 C1 C6 C1 -116.7(3) . . . 2_665 ?
N1 C1 C6 C1 -62.3(3) . . . 3_565 ?
C2 C1 C6 C1 116.8(3) . . . 3_565 ?
C12 C7 C8 C9 0.4(4) . . . . ?
P1 C7 C8 C9 -178.6(2) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
C8 C7 C12 C11 0.1(3) . . . . ?
P1 C7 C12 C11 179.00(18) . . . . ?
C2 C1 N1 C5 -1.1(3) . . . . ?
C6 C1 N1 C5 177.91(17) . . . . ?
C2 C1 N1 Cu1 179.49(18) . . . . ?
C6 C1 N1 Cu1 -1.5(2) . . . . ?
C4 C5 N1 C1 0.0(3) . . . . ?
C4 C5 N1 Cu1 179.32(18) . . . . ?
F2 B1 F2 F2 63.43(14) 2_655 . . 3_665 ?
F1 B1 F2 F2 10(5) 2_655 . . 3_665 ?
F1 B1 F2 F2 -109(4) 3_665 . . 3_665 ?
F1 B1 F2 F2 142(4) . . . 3_665 ?
F2 B1 F2 F2 -63.43(15) 3_665 . . 2_655 ?
F1 B1 F2 F2 -54(5) 2_655 . . 2_655 ?
F1 B1 F2 F2 -173(3) 3_665 . . 2_655 ?
F1 B1 F2 F2 78(4) . . . 2_655 ?
C8 C7 P1 C7 -159.8(2) . . . 2_665 ?
C12 C7 P1 C7 21.3(2) . . . 2_665 ?
C8 C7 P1 C7 92.6(2) . . . 3_565 ?
C12 C7 P1 C7 -86.31(15) . . . 3_565 ?
C8 C7 P1 Cu1 -33.6(2) . . . . ?
C12 C7 P1 Cu1 147.48(17) . . . . ?
Cl1 C13 Cl1 Cl1 110(2) 2_655 . . 16_554 ?
Cl1 C13 Cl1 Cl1 -100(2) 3_665 . . 16_554 ?

_refine_diff_density_max         0.940
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.067

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_tgn459

_database_code_depnum_ccdc_archive 'CCDC 1415678'
_audit_update_record             
;
2015-07-28 deposited with the CCDC.
2015-10-09 downloaded from the CCDC.
;
_audit_contact_author            'Joerg Sundermeyer'
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Cu(PPh3)tpym]BPh4'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 Cu N3 P, C24 H20 B, 2(C H Cl3)'
_chemical_formula_sum            'C60 H50 B Cl6 Cu N3 P'
_chemical_formula_weight         1131.05

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'
B B 0.0013 0.0007 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.4837(7)
_cell_length_b                   11.1499(4)
_cell_length_c                   24.6713(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5359.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.6642
_cell_measurement_theta_max      26.6235

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             2328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    0.780
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   
;
Bruker: SADABS v2012/1, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS Microfocus Source'
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            54250
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.090
_diffrn_reflns_theta_max         27.921
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11572
_reflns_number_gt                9836
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_max     0.856
_reflns_Friedel_fraction_full    0.995

_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: Bruker Instrument Service v3.0.26, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_cell_refinement       
;
Bruker: APEX2 v2013.10-0, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_data_reduction        
;
Bruker: SAINT V8.27B, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_structure_solution    
;
SIR97 (A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, 
A. Guagliardi, A. G. G. Moliterni, G. Polidori, 
R. Spagna, J. Appl. Cryst. 1999, 32, 115-119)
;
_computing_structure_refinement  
;
SHELXL-2014/7 (G. M. Sheldrick, Acta Cryst. A 2008, 64, 112-122)
;
_computing_molecular_graphics    
;
Ortep-3 for Windows (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)
DIAMOND 3.2k (K. Brandenburg, 2006. DIAMOND. Crystal Impact GbR, Bonn, Germany)
;
_computing_publication_material  
;
WinGX 2014.1 (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)
;
_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)+(0.0335P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4116 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.001(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11572
_refine_ls_number_parameters     649
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
C1 C 0.53783(15) 1.0433(3) 0.44465(13) 0.0153(7) Uani 1 1 d . . . . .
C2 C 0.48297(16) 1.0906(3) 0.47374(13) 0.0195(7) Uani 1 1 d . . . . .
H2 H 0.4392 1.0991 0.4572 0.023 Uiso 1 1 calc R U . . .
C3 C 0.49264(16) 1.1251(3) 0.52688(13) 0.0227(7) Uani 1 1 d . . . . .
H3 H 0.4554 1.1569 0.5472 0.027 Uiso 1 1 calc R U . . .
C4 C 0.55670(17) 1.1134(3) 0.55051(13) 0.0215(7) Uani 1 1 d . . . . .
H4 H 0.5645 1.1372 0.5870 0.026 Uiso 1 1 calc R U . . .
C5 C 0.60914(16) 1.0657(3) 0.51927(12) 0.0185(7) Uani 1 1 d . . . . .
H5 H 0.6532 1.0567 0.5353 0.022 Uiso 1 1 calc R U . . .
C6 C 0.54860(15) 0.8729(3) 0.37767(11) 0.0152(6) Uani 1 1 d . . . . .
C7 C 0.50059(16) 0.7919(3) 0.35854(12) 0.0218(7) Uani 1 1 d . . . . .
H7 H 0.4548 0.8168 0.3514 0.026 Uiso 1 1 calc R U . . .
C8 C 0.52003(18) 0.6743(3) 0.34994(14) 0.0287(8) Uani 1 1 d . . . . .
H8 H 0.4880 0.6176 0.3364 0.034 Uiso 1 1 calc R U . . .
C9 C 0.58652(19) 0.6401(3) 0.36126(13) 0.0265(8) Uani 1 1 d . . . . .
H9 H 0.6008 0.5595 0.3562 0.032 Uiso 1 1 calc R U . . .
C10 C 0.63156(17) 0.7251(3) 0.38007(12) 0.0204(7) Uani 1 1 d . . . . .
H10 H 0.6773 0.7013 0.3878 0.024 Uiso 1 1 calc R U . . .
C11 C 0.57039(15) 1.0832(3) 0.34704(12) 0.0154(7) Uani 1 1 d . . . . .
C12 C 0.53865(17) 1.1370(3) 0.30293(13) 0.0216(7) Uani 1 1 d . . . . .
H12 H 0.4913 1.1236 0.2959 0.026 Uiso 1 1 calc R U . . .
C13 C 0.57709(19) 1.2104(3) 0.26927(14) 0.0288(8) Uani 1 1 d . . . . .
H13 H 0.5566 1.2476 0.2386 0.035 Uiso 1 1 calc R U . . .
C14 C 0.64541(19) 1.2288(3) 0.28089(14) 0.0263(8) Uani 1 1 d . . . . .
H14 H 0.6723 1.2818 0.2594 0.032 Uiso 1 1 calc R U . . .
C15 C 0.67412(16) 1.1690(3) 0.32422(13) 0.0206(7) Uani 1 1 d . . . . .
H15 H 0.7216 1.1798 0.3313 0.025 Uiso 1 1 calc R U . . .
C16 C 0.53010(15) 1.0046(3) 0.38590(12) 0.0153(7) Uani 1 1 d . . . . .
H16 H 0.4805 1.0135 0.3763 0.018 Uiso 1 1 calc R U . . .
C17 C 0.84148(16) 1.0121(3) 0.38384(12) 0.0154(7) Uani 1 1 d . . . . .
C18 C 0.82579(15) 0.9657(3) 0.33274(13) 0.0211(7) Uani 1 1 d . . . . .
H18 H 0.7877 0.9133 0.3285 0.025 Uiso 1 1 calc R U . . .
C19 C 0.86550(18) 0.9956(3) 0.28816(13) 0.0276(8) Uani 1 1 d . . . . .
H19 H 0.8544 0.9640 0.2535 0.033 Uiso 1 1 calc R U . . .
C20 C 0.92089(17) 1.0710(3) 0.29391(13) 0.0267(8) Uani 1 1 d . . . . .
H20 H 0.9475 1.0923 0.2631 0.032 Uiso 1 1 calc R U . . .
C21 C 0.93783(17) 1.1157(3) 0.34445(14) 0.0232(7) Uani 1 1 d . . . . .
H21 H 0.9765 1.1668 0.3485 0.028 Uiso 1 1 calc R U . . .
C22 C 0.89842(15) 1.0862(3) 0.38906(13) 0.0189(7) Uani 1 1 d . . . . .
H22 H 0.9104 1.1169 0.4237 0.023 Uiso 1 1 calc R U . . .
C23 C 0.79707(15) 1.1043(3) 0.48574(12) 0.0152(6) Uani 1 1 d . . . . .
C24 C 0.76856(15) 1.2145(3) 0.47203(13) 0.0198(7) Uani 1 1 d . . . . .
H24 H 0.7417 1.2215 0.4400 0.024 Uiso 1 1 calc R U . . .
C25 C 0.77880(16) 1.3142(3) 0.50443(13) 0.0216(7) Uani 1 1 d . . . . .
H25 H 0.7602 1.3896 0.4942 0.026 Uiso 1 1 calc R U . . .
C26 C 0.81642(15) 1.3034(3) 0.55204(13) 0.0198(7) Uani 1 1 d . . . . .
H26 H 0.8235 1.3715 0.5745 0.024 Uiso 1 1 calc R U . . .
C27 C 0.84357(16) 1.1937(3) 0.56674(13) 0.0192(7) Uani 1 1 d . . . . .
H27 H 0.8687 1.1864 0.5996 0.023 Uiso 1 1 calc R U . . .
C28 C 0.83429(14) 1.0938(3) 0.53370(12) 0.0167(7) Uani 1 1 d . . . . .
H28 H 0.8533 1.0187 0.5438 0.020 Uiso 1 1 calc R U . . .
C29 C 0.81826(15) 0.8514(3) 0.47541(12) 0.0155(6) Uani 1 1 d . . . . .
C30 C 0.77474(16) 0.7859(3) 0.50933(12) 0.0206(7) Uani 1 1 d . . . . .
H30 H 0.7274 0.8061 0.5112 0.025 Uiso 1 1 calc R U . . .
C31 C 0.79994(18) 0.6919(3) 0.54020(14) 0.0263(8) Uani 1 1 d . . . . .
H31 H 0.7703 0.6490 0.5638 0.032 Uiso 1 1 calc R U . . .
C32 C 0.86829(18) 0.6609(3) 0.53653(14) 0.0253(8) Uani 1 1 d . . . . .
H32 H 0.8854 0.5959 0.5574 0.030 Uiso 1 1 calc R U . . .
C33 C 0.91181(17) 0.7230(3) 0.50303(14) 0.0238(7) Uani 1 1 d . . . . .
H33 H 0.9588 0.7007 0.5007 0.029 Uiso 1 1 calc R U . . .
C34 C 0.88711(16) 0.8190(3) 0.47245(13) 0.0183(7) Uani 1 1 d . . . . .
H34 H 0.9174 0.8624 0.4495 0.022 Uiso 1 1 calc R U . . .
C35 C 0.76617(15) 0.9936(3) 0.69906(12) 0.0132(6) Uani 1 1 d . . . . .
C36 C 0.79350(15) 0.9262(3) 0.65634(12) 0.0167(7) Uani 1 1 d . . . . .
H36 H 0.7628 0.8844 0.6331 0.020 Uiso 1 1 calc R U . . .
C37 C 0.86368(16) 0.9177(3) 0.64631(13) 0.0194(7) Uani 1 1 d . . . . .
H37 H 0.8798 0.8688 0.6174 0.023 Uiso 1 1 calc R U . . .
C38 C 0.91013(16) 0.9798(3) 0.67817(13) 0.0214(7) Uani 1 1 d . . . . .
H38 H 0.9581 0.9744 0.6715 0.026 Uiso 1 1 calc R U . . .
C39 C 0.88516(16) 1.0498(3) 0.71986(13) 0.0237(8) Uani 1 1 d . . . . .
H39 H 0.9161 1.0946 0.7417 0.028 Uiso 1 1 calc R U . . .
C40 C 0.81521(15) 1.0554(3) 0.73019(13) 0.0185(7) Uani 1 1 d . . . . .
H40 H 0.7997 1.1031 0.7597 0.022 Uiso 1 1 calc R U . . .
C41 C 0.65434(15) 1.1336(3) 0.68859(11) 0.0129(6) Uani 1 1 d . . . . .
C42 C 0.68849(15) 1.2018(3) 0.64909(12) 0.0153(6) Uani 1 1 d . . . . .
H42 H 0.7309 1.1731 0.6353 0.018 Uiso 1 1 calc R U . . .
C43 C 0.66267(15) 1.3098(3) 0.62932(13) 0.0178(7) Uani 1 1 d . . . . .
H43 H 0.6881 1.3537 0.6031 0.021 Uiso 1 1 calc R U . . .
C44 C 0.60035(15) 1.3536(3) 0.64752(13) 0.0188(7) Uani 1 1 d . . . . .
H44 H 0.5825 1.4270 0.6339 0.023 Uiso 1 1 calc R U . . .
C45 C 0.56457(16) 1.2883(3) 0.68591(12) 0.0182(7) Uani 1 1 d . . . . .
H45 H 0.5214 1.3163 0.6985 0.022 Uiso 1 1 calc R U . . .
C46 C 0.59129(15) 1.1823(3) 0.70615(13) 0.0162(7) Uani 1 1 d . . . . .
H46 H 0.5660 1.1404 0.7331 0.019 Uiso 1 1 calc R U . . .
C47 C 0.63974(15) 0.8936(3) 0.68536(11) 0.0136(6) Uani 1 1 d . . . . .
C48 C 0.57556(16) 0.9084(3) 0.66102(13) 0.0200(7) Uani 1 1 d . . . . .
H48 H 0.5554 0.9860 0.6612 0.024 Uiso 1 1 calc R U . . .
C49 C 0.53964(17) 0.8149(3) 0.63646(14) 0.0255(8) Uani 1 1 d . . . . .
H49 H 0.4961 0.8297 0.6205 0.031 Uiso 1 1 calc R U . . .
C50 C 0.56705(16) 0.7016(3) 0.63526(13) 0.0211(7) Uani 1 1 d . . . . .
H50 H 0.5436 0.6382 0.6174 0.025 Uiso 1 1 calc R U . . .
C51 C 0.62945(16) 0.6811(3) 0.66054(13) 0.0210(7) Uani 1 1 d . . . . .
H51 H 0.6485 0.6027 0.6610 0.025 Uiso 1 1 calc R U . . .
C52 C 0.66405(15) 0.7750(3) 0.68512(13) 0.0181(7) Uani 1 1 d . . . . .
H52 H 0.7064 0.7584 0.7027 0.022 Uiso 1 1 calc R U . . .
C53 C 0.67476(14) 1.0072(3) 0.77878(13) 0.0141(6) Uani 1 1 d . . . . .
C54 C 0.66401(15) 0.9034(3) 0.80989(12) 0.0168(7) Uani 1 1 d . . . . .
H54 H 0.6569 0.8293 0.7918 0.020 Uiso 1 1 calc R U . . .
C55 C 0.66334(16) 0.9053(3) 0.86652(13) 0.0230(7) Uani 1 1 d . . . . .
H55 H 0.6565 0.8329 0.8861 0.028 Uiso 1 1 calc R U . . .
C56 C 0.67254(16) 1.0123(3) 0.89436(14) 0.0213(7) Uani 1 1 d . . . . .
H56 H 0.6723 1.0139 0.9329 0.026 Uiso 1 1 calc R U . . .
C57 C 0.68203(15) 1.1166(3) 0.86489(13) 0.0194(7) Uani 1 1 d . . . . .
H57 H 0.6881 1.1907 0.8833 0.023 Uiso 1 1 calc R U . . .
C58 C 0.68276(14) 1.1135(3) 0.80845(12) 0.0163(7) Uani 1 1 d . . . . .
H58 H 0.6889 1.1866 0.7892 0.020 Uiso 1 1 calc R U . . .
C59 C 0.66487(16) 0.8931(3) 0.19443(12) 0.0195(7) Uani 1 1 d . . . . .
H59 H 0.6898 0.8232 0.1784 0.023 Uiso 1 1 calc R U . . .
C60 C 0.59081(16) 0.4158(3) 0.50276(14) 0.0238(7) Uani 1 1 d . . . . .
H60 H 0.6086 0.3569 0.5299 0.029 Uiso 1 1 calc R U . . .
B1 B 0.68308(17) 1.0057(3) 0.71222(14) 0.0135(7) Uani 1 1 d . . . . .
N1 N 0.60076(13) 1.0317(2) 0.46764(10) 0.0157(6) Uani 1 1 d . . . . .
N2 N 0.61391(13) 0.8405(2) 0.38804(10) 0.0165(6) Uani 1 1 d . . . . .
N3 N 0.63797(13) 1.0961(2) 0.35687(10) 0.0164(6) Uani 1 1 d . . . . .
P1 P 0.78215(4) 0.97914(7) 0.43926(3) 0.01449(17) Uani 1 1 d . . . . .
Cu1 Cu 0.67609(2) 0.97594(3) 0.41501(2) 0.01540(9) Uani 1 1 d . . . . .
Cl1 Cl 0.66337(5) 0.87681(8) 0.26522(3) 0.0281(2) Uani 1 1 d . . . . .
Cl2 Cl 0.58046(4) 0.89436(9) 0.16939(4) 0.0348(2) Uani 1 1 d . . . . .
Cl3 Cl 0.70783(5) 1.02572(8) 0.17602(4) 0.0331(2) Uani 1 1 d . . . . .
Cl4 Cl 0.59865(4) 0.35160(8) 0.43763(4) 0.0299(2) Uani 1 1 d . . . . .
Cl5 Cl 0.63974(5) 0.54745(8) 0.50793(4) 0.0348(2) Uani 1 1 d . . . . .
Cl6 Cl 0.50447(4) 0.44534(9) 0.51802(4) 0.0373(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.357(4) . ?
C1 C2 1.391(4) . ?
C1 C16 1.520(4) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.339(4) . ?
C5 H5 0.9500 . ?
C6 N2 1.347(4) . ?
C6 C7 1.383(4) . ?
C6 C16 1.526(4) . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.346(4) . ?
C10 H10 0.9500 . ?
C11 N3 1.347(4) . ?
C11 C12 1.388(4) . ?
C11 C16 1.518(4) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 N3 1.344(4) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C17 C22 1.389(5) . ?
C17 C18 1.397(5) . ?
C17 P1 1.828(3) . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.390(4) . ?
C23 C28 1.393(4) . ?
C23 P1 1.830(3) . ?
C24 C25 1.383(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.391(4) . ?
C29 C30 1.397(4) . ?
C29 P1 1.821(3) . ?
C30 C31 1.386(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.400(4) . ?
C35 C40 1.406(4) . ?
C35 B1 1.656(4) . ?
C36 C37 1.393(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.404(4) . ?
C41 C46 1.411(4) . ?
C41 B1 1.640(4) . ?
C42 C43 1.393(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.397(4) . ?
C47 C52 1.404(4) . ?
C47 B1 1.648(5) . ?
C48 C49 1.394(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.372(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.402(4) . ?
C53 C54 1.404(4) . ?
C53 B1 1.650(4) . ?
C54 C55 1.397(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.384(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.393(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 Cl1 1.756(3) . ?
C59 Cl2 1.757(3) . ?
C59 Cl3 1.759(3) . ?
C59 H59 1.0000 . ?
C60 Cl6 1.755(3) . ?
C60 Cl5 1.755(3) . ?
C60 Cl4 1.766(3) . ?
C60 H60 1.0000 . ?
N1 Cu1 2.056(3) . ?
N2 Cu1 2.048(3) . ?
N3 Cu1 2.098(3) . ?
P1 Cu1 2.1516(8) . ?

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 C1 C2 121.0(3) . . ?
N1 C1 C16 117.4(3) . . ?
C2 C1 C16 121.6(3) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 117.8(3) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C6 C7 121.9(3) . . ?
N2 C6 C16 117.1(3) . . ?
C7 C6 C16 120.9(3) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 123.1(3) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N3 C11 C12 122.1(3) . . ?
N3 C11 C16 117.0(3) . . ?
C12 C11 C16 121.0(3) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 118.8(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 123.0(3) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C11 C16 C1 112.8(2) . . ?
C11 C16 C6 110.5(2) . . ?
C1 C16 C6 112.2(2) . . ?
C11 C16 H16 107.0 . . ?
C1 C16 H16 107.0 . . ?
C6 C16 H16 107.0 . . ?
C22 C17 C18 118.6(3) . . ?
C22 C17 P1 123.7(2) . . ?
C18 C17 P1 117.5(2) . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 C28 119.3(3) . . ?
C24 C23 P1 117.3(2) . . ?
C28 C23 P1 123.4(2) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 119.9(3) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
C34 C29 C30 118.7(3) . . ?
C34 C29 P1 123.4(2) . . ?
C30 C29 P1 117.9(2) . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 120.2(3) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C40 114.6(3) . . ?
C36 C35 B1 124.3(3) . . ?
C40 C35 B1 121.2(3) . . ?
C37 C36 C35 123.0(3) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C37 118.4(3) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C38 C39 C40 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 123.0(3) . . ?
C39 C40 H40 118.5 . . ?
C35 C40 H40 118.5 . . ?
C42 C41 C46 114.7(3) . . ?
C42 C41 B1 123.8(3) . . ?
C46 C41 B1 121.5(3) . . ?
C43 C42 C41 122.7(3) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 118.6(3) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 123.0(3) . . ?
C45 C46 H46 118.5 . . ?
C41 C46 H46 118.5 . . ?
C48 C47 C52 114.3(3) . . ?
C48 C47 B1 122.8(3) . . ?
C52 C47 B1 122.9(3) . . ?
C49 C48 C47 123.2(3) . . ?
C49 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?
C50 C49 C48 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 118.9(3) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 123.3(3) . . ?
C51 C52 H52 118.3 . . ?
C47 C52 H52 118.3 . . ?
C58 C53 C54 115.3(3) . . ?
C58 C53 B1 121.2(3) . . ?
C54 C53 B1 123.4(3) . . ?
C55 C54 C53 122.4(3) . . ?
C55 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
C56 C55 C54 120.4(3) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C57 C56 C55 118.6(3) . . ?
C57 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C56 C57 C58 120.4(3) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C57 C58 C53 122.8(3) . . ?
C57 C58 H58 118.6 . . ?
C53 C58 H58 118.6 . . ?
Cl1 C59 Cl2 109.57(17) . . ?
Cl1 C59 Cl3 110.58(18) . . ?
Cl2 C59 Cl3 110.34(18) . . ?
Cl1 C59 H59 108.8 . . ?
Cl2 C59 H59 108.8 . . ?
Cl3 C59 H59 108.8 . . ?
Cl6 C60 Cl5 110.38(19) . . ?
Cl6 C60 Cl4 110.74(18) . . ?
Cl5 C60 Cl4 110.99(18) . . ?
Cl6 C60 H60 108.2 . . ?
Cl5 C60 H60 108.2 . . ?
Cl4 C60 H60 108.2 . . ?
C41 B1 C47 110.0(2) . . ?
C41 B1 C53 108.1(2) . . ?
C47 B1 C53 111.0(2) . . ?
C41 B1 C35 109.6(2) . . ?
C47 B1 C35 111.1(2) . . ?
C53 B1 C35 107.0(2) . . ?
C5 N1 C1 118.7(3) . . ?
C5 N1 Cu1 126.8(2) . . ?
C1 N1 Cu1 114.2(2) . . ?
C10 N2 C6 118.0(3) . . ?
C10 N2 Cu1 127.0(2) . . ?
C6 N2 Cu1 115.0(2) . . ?
C15 N3 C11 118.0(3) . . ?
C15 N3 Cu1 127.6(2) . . ?
C11 N3 Cu1 113.7(2) . . ?
C29 P1 C17 106.22(14) . . ?
C29 P1 C23 103.19(14) . . ?
C17 P1 C23 102.40(14) . . ?
C29 P1 Cu1 119.61(10) . . ?
C17 P1 Cu1 113.75(10) . . ?
C23 P1 Cu1 109.84(10) . . ?
N2 Cu1 N1 90.35(10) . . ?
N2 Cu1 N3 92.25(10) . . ?
N1 Cu1 N3 89.19(10) . . ?
N2 Cu1 P1 132.13(8) . . ?
N1 Cu1 P1 120.33(8) . . ?
N3 Cu1 P1 121.30(7) . . ?

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
N1 C1 C2 C3 -0.6(5) . . . . ?
C16 C1 C2 C3 -179.6(3) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 N1 0.5(5) . . . . ?
N2 C6 C7 C8 0.2(5) . . . . ?
C16 C6 C7 C8 177.9(3) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C8 C9 C10 N2 0.0(5) . . . . ?
N3 C11 C12 C13 -2.9(5) . . . . ?
C16 C11 C12 C13 178.4(3) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C12 C13 C14 C15 3.0(5) . . . . ?
C13 C14 C15 N3 -2.2(5) . . . . ?
N3 C11 C16 C1 54.7(4) . . . . ?
C12 C11 C16 C1 -126.5(3) . . . . ?
N3 C11 C16 C6 -71.6(3) . . . . ?
C12 C11 C16 C6 107.1(3) . . . . ?
N1 C1 C16 C11 -66.5(3) . . . . ?
C2 C1 C16 C11 112.6(3) . . . . ?
N1 C1 C16 C6 59.0(4) . . . . ?
C2 C1 C16 C6 -122.0(3) . . . . ?
N2 C6 C16 C11 63.4(3) . . . . ?
C7 C6 C16 C11 -114.4(3) . . . . ?
N2 C6 C16 C1 -63.3(3) . . . . ?
C7 C6 C16 C1 118.9(3) . . . . ?
C22 C17 C18 C19 -1.5(5) . . . . ?
P1 C17 C18 C19 174.6(3) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
C20 C21 C22 C17 -0.3(5) . . . . ?
C18 C17 C22 C21 1.5(5) . . . . ?
P1 C17 C22 C21 -174.4(2) . . . . ?
C28 C23 C24 C25 2.3(5) . . . . ?
P1 C23 C24 C25 -178.5(2) . . . . ?
C23 C24 C25 C26 -1.8(5) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
C26 C27 C28 C23 -0.4(4) . . . . ?
C24 C23 C28 C27 -1.2(4) . . . . ?
P1 C23 C28 C27 179.7(2) . . . . ?
C34 C29 C30 C31 1.2(5) . . . . ?
P1 C29 C30 C31 -176.4(3) . . . . ?
C29 C30 C31 C32 -1.4(5) . . . . ?
C30 C31 C32 C33 0.7(5) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C30 C29 C34 C33 -0.2(5) . . . . ?
P1 C29 C34 C33 177.3(2) . . . . ?
C32 C33 C34 C29 -0.6(5) . . . . ?
C40 C35 C36 C37 1.9(5) . . . . ?
B1 C35 C36 C37 -179.9(3) . . . . ?
C35 C36 C37 C38 -1.8(5) . . . . ?
C36 C37 C38 C39 0.1(5) . . . . ?
C37 C38 C39 C40 1.4(5) . . . . ?
C38 C39 C40 C35 -1.3(5) . . . . ?
C36 C35 C40 C39 -0.4(5) . . . . ?
B1 C35 C40 C39 -178.6(3) . . . . ?
C46 C41 C42 C43 0.8(4) . . . . ?
B1 C41 C42 C43 179.4(3) . . . . ?
C41 C42 C43 C44 -1.3(5) . . . . ?
C42 C43 C44 C45 0.3(4) . . . . ?
C43 C44 C45 C46 1.0(4) . . . . ?
C44 C45 C46 C41 -1.5(5) . . . . ?
C42 C41 C46 C45 0.5(4) . . . . ?
B1 C41 C46 C45 -178.1(3) . . . . ?
C52 C47 C48 C49 -2.6(4) . . . . ?
B1 C47 C48 C49 177.6(3) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C48 C49 C50 C51 2.4(5) . . . . ?
C49 C50 C51 C52 -1.8(5) . . . . ?
C50 C51 C52 C47 -1.0(5) . . . . ?
C48 C47 C52 C51 3.1(4) . . . . ?
B1 C47 C52 C51 -177.0(3) . . . . ?
C58 C53 C54 C55 -1.8(4) . . . . ?
B1 C53 C54 C55 174.0(3) . . . . ?
C53 C54 C55 C56 0.9(5) . . . . ?
C54 C55 C56 C57 0.3(5) . . . . ?
C55 C56 C57 C58 -0.4(5) . . . . ?
C56 C57 C58 C53 -0.6(5) . . . . ?
C54 C53 C58 C57 1.7(4) . . . . ?
B1 C53 C58 C57 -174.3(3) . . . . ?
C42 C41 B1 C47 -103.7(3) . . . . ?
C46 C41 B1 C47 74.8(3) . . . . ?
C42 C41 B1 C53 135.0(3) . . . . ?
C46 C41 B1 C53 -46.5(4) . . . . ?
C42 C41 B1 C35 18.8(4) . . . . ?
C46 C41 B1 C35 -162.7(3) . . . . ?
C48 C47 B1 C41 -19.0(4) . . . . ?
C52 C47 B1 C41 161.2(3) . . . . ?
C48 C47 B1 C53 100.6(3) . . . . ?
C52 C47 B1 C53 -79.2(3) . . . . ?
C48 C47 B1 C35 -140.5(3) . . . . ?
C52 C47 B1 C35 39.7(4) . . . . ?
C58 C53 B1 C41 -34.1(4) . . . . ?
C54 C53 B1 C41 150.2(3) . . . . ?
C58 C53 B1 C47 -154.9(3) . . . . ?
C54 C53 B1 C47 29.5(4) . . . . ?
C58 C53 B1 C35 83.8(3) . . . . ?
C54 C53 B1 C35 -91.8(3) . . . . ?
C36 C35 B1 C41 -100.4(3) . . . . ?
C40 C35 B1 C41 77.6(3) . . . . ?
C36 C35 B1 C47 21.3(4) . . . . ?
C40 C35 B1 C47 -160.6(3) . . . . ?
C36 C35 B1 C53 142.6(3) . . . . ?
C40 C35 B1 C53 -39.4(4) . . . . ?
C4 C5 N1 C1 -0.6(5) . . . . ?
C4 C5 N1 Cu1 173.4(2) . . . . ?
C2 C1 N1 C5 0.6(4) . . . . ?
C16 C1 N1 C5 179.7(3) . . . . ?
C2 C1 N1 Cu1 -174.1(2) . . . . ?
C16 C1 N1 Cu1 4.9(3) . . . . ?
C9 C10 N2 C6 0.9(4) . . . . ?
C9 C10 N2 Cu1 -179.3(2) . . . . ?
C7 C6 N2 C10 -1.0(4) . . . . ?
C16 C6 N2 C10 -178.8(3) . . . . ?
C7 C6 N2 Cu1 179.2(2) . . . . ?
C16 C6 N2 Cu1 1.4(3) . . . . ?
C14 C15 N3 C11 -1.2(4) . . . . ?
C14 C15 N3 Cu1 168.1(2) . . . . ?
C12 C11 N3 C15 3.8(4) . . . . ?
C16 C11 N3 C15 -177.5(3) . . . . ?
C12 C11 N3 Cu1 -167.0(2) . . . . ?
C16 C11 N3 Cu1 11.7(3) . . . . ?
C34 C29 P1 C17 20.7(3) . . . . ?
C30 C29 P1 C17 -161.8(2) . . . . ?
C34 C29 P1 C23 -86.6(3) . . . . ?
C30 C29 P1 C23 90.9(3) . . . . ?
C34 C29 P1 Cu1 151.1(2) . . . . ?
C30 C29 P1 Cu1 -31.4(3) . . . . ?
C22 C17 P1 C29 -86.8(3) . . . . ?
C18 C17 P1 C29 97.2(3) . . . . ?
C22 C17 P1 C23 21.1(3) . . . . ?
C18 C17 P1 C23 -154.9(2) . . . . ?
C22 C17 P1 Cu1 139.5(2) . . . . ?
C18 C17 P1 Cu1 -36.4(3) . . . . ?
C24 C23 P1 C29 -173.5(2) . . . . ?
C28 C23 P1 C29 5.6(3) . . . . ?
C24 C23 P1 C17 76.3(3) . . . . ?
C28 C23 P1 C17 -104.6(3) . . . . ?
C24 C23 P1 Cu1 -44.9(3) . . . . ?
C28 C23 P1 Cu1 134.3(2) . . . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.066


_exptl_crystal_preparation       Luminescent
