# 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_L
_database_code_depnum_ccdc_archive 'CCDC 1410040'
_audit_update_record             
;
2015-08-19 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        5-phenyl-2-(2-pyridyl)pyridine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C8 H6 N), C8 H6 N1'
_chemical_formula_sum            'C24 H18 N3'
_chemical_formula_weight         348.42

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'

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

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

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

_cell_length_a                   5.6180(10)
_cell_length_b                   15.682(3)
_cell_length_c                   19.716(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.990(2)
_cell_angle_gamma                90
_cell_volume                     1736.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4716
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      31.76

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   'Bruker SADABS 2008/1'
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker platform with Smart 1000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20335
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.660
_diffrn_reflns_theta_max         32.137
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5657
_reflns_number_gt                3799
_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 Saint v7.66A'
_computing_cell_refinement       'Bruker Saint v7.66A'
_computing_data_reduction        'Bruker Saint v7.66A'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;


_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)+(0.0971P)²+0.1918P] 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         5657
_refine_ls_number_parameters     256
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1789
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.048
_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 0.14768(17) 0.46540(6) 0.22278(5) 0.0246(2) Uani 1 1 d . . . . .
C2 C -0.03080(19) 0.46385(7) 0.17353(5) 0.0387(3) Uani 0.615(12) 1 d . . P A 1
H2 H -0.1665 0.4287 0.1791 0.046 Uiso 0.615(12) 1 calc R U P A 1
N2 N -0.03080(19) 0.46385(7) 0.17353(5) 0.0387(3) Uani 0.385(12) 1 d . . P A 2
C3 C -0.0140(2) 0.51262(8) 0.11655(6) 0.0420(3) Uani 1 1 d . . . . .
H3 H -0.1397 0.5111 0.0831 0.050 Uiso 1 1 calc R U . A 1
C4 C 0.1801(2) 0.56384(7) 0.10638(5) 0.0337(2) Uani 1 1 d . . . . .
H4 H 0.1891 0.5977 0.0666 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3613(2) 0.56474(9) 0.15533(6) 0.0431(3) Uani 1 1 d . . . . .
H5 H 0.4976 0.5994 0.1492 0.052 Uiso 1 1 calc R U . A 1
C6 C 0.3466(2) 0.51571(8) 0.21332(6) 0.0386(3) Uani 0.889(12) 1 d . . P A 1
H6 H 0.4728 0.5165 0.2467 0.046 Uiso 0.889(12) 1 calc R U P A 1
N6 N 0.3466(2) 0.51571(8) 0.21332(6) 0.0386(3) Uani 0.111(12) 1 d . . P A 2
C7 C 0.12673(17) 0.41211(6) 0.28443(5) 0.0245(2) Uani 1 1 d . . . . .
C8 C -0.0739(2) 0.36277(8) 0.29374(6) 0.0426(3) Uani 0.894(12) 1 d . . P B 1
H8 H -0.2005 0.3639 0.2605 0.051 Uiso 0.894(12) 1 calc R U P B 1
C9 C -0.0931(2) 0.31236(8) 0.34992(6) 0.0419(3) Uani 0.626(12) 1 d . . P B 1
H9 H -0.2318 0.2787 0.3553 0.050 Uiso 0.626(12) 1 calc R U P B 1
C11 C 0.2873(2) 0.35936(8) 0.38918(6) 0.0387(3) Uani 0.854(12) 1 d . . P B 1
H11 H 0.4136 0.3581 0.4225 0.046 Uiso 0.854(12) 1 calc R U P B 1
C12 C 0.30667(18) 0.41005(7) 0.33246(6) 0.0374(3) Uani 0.626(12) 1 d . . P B 1
H12 H 0.4456 0.4435 0.3269 0.045 Uiso 0.626(12) 1 calc R U P B 1
N8 N -0.0739(2) 0.36277(8) 0.29374(6) 0.0426(3) Uani 0.106(12) 1 d . . P B 2
N9 N -0.0931(2) 0.31236(8) 0.34992(6) 0.0419(3) Uani 0.374(12) 1 d . . P B 2
N11 N 0.2873(2) 0.35936(8) 0.38918(6) 0.0387(3) Uani 0.146(12) 1 d . . P B 2
N12 N 0.30667(18) 0.41005(7) 0.33246(6) 0.0374(3) Uani 0.374(12) 1 d . . P B 2
C10 C 0.08609(16) 0.31037(6) 0.39817(5) 0.0240(2) Uani 1 1 d . . . . .
C13 C 0.06401(17) 0.25507(6) 0.45874(5) 0.0245(2) Uani 1 1 d . . . . .
C14 C -0.13762(18) 0.20487(7) 0.46586(5) 0.0312(3) Uani 0.894(11) 1 d . . P C 1
H14 H -0.2637 0.2071 0.4325 0.037 Uiso 0.894(11) 1 calc R U P C 1
N14 N -0.13762(18) 0.20487(7) 0.46586(5) 0.0312(3) Uani 0.106(11) 1 d . . P C 2
C15 C -0.1545(2) 0.15180(8) 0.52132(6) 0.0369(3) Uani 1 1 d . . . . .
H15 H -0.2918 0.1172 0.5260 0.044 Uiso 1 1 calc R U . C 1
C16 C 0.0288(2) 0.14894(7) 0.57027(5) 0.0354(3) Uani 1 1 d . . . . .
H16 H 0.0189 0.1125 0.6086 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2265(2) 0.20017(7) 0.56221(5) 0.0357(3) Uani 1 1 d . . . . .
H17 H 0.3522 0.1989 0.5957 0.043 Uiso 1 1 calc R U . C 1
C18 C 0.24537(18) 0.25261(6) 0.50724(5) 0.0307(3) Uani 0.603(11) 1 d . . P C 1
H18 H 0.3829 0.2871 0.5026 0.037 Uiso 0.603(11) 1 calc R U P C 1
N18 N 0.24537(18) 0.25261(6) 0.50724(5) 0.0307(3) Uani 0.397(11) 1 d . . P C 2
C19 C 0.03196(16) 0.60666(6) 0.38255(5) 0.0237(2) Uani 1 1 d . . . . .
C20 C -0.15266(19) 0.60871(7) 0.33523(5) 0.0356(3) Uani 0.648(10) 1 d . . P D 1
H20 H -0.2901 0.5746 0.3412 0.043 Uiso 0.648(10) 1 calc R U P D 1
N20 N -0.15266(19) 0.60871(7) 0.33523(5) 0.0356(3) Uani 0.352(10) 1 d . . P D 2
C21 C -0.1381(2) 0.66018(8) 0.27934(6) 0.0407(3) Uani 1 1 d . . . . .
H21 H -0.2669 0.6612 0.2468 0.049 Uiso 1 1 calc R U . D 1
C22 C 0.0584(2) 0.71049(7) 0.26911(5) 0.0350(3) Uani 1 1 d . . . . .
H22 H 0.0659 0.7460 0.2302 0.042 Uiso 1 1 calc R U . . .
C23 C 0.2441(2) 0.70810(9) 0.31671(6) 0.0432(3) Uani 1 1 d . . . . .
H23 H 0.3811 0.7424 0.3106 0.052 Uiso 1 1 calc R U . D 1
C24 C 0.23245(19) 0.65627(8) 0.37315(6) 0.0370(3) Uani 0.852(10) 1 d . . P D 1
H24 H 0.3617 0.6546 0.4055 0.044 Uiso 0.852(10) 1 calc R U P D 1
N24 N 0.23245(19) 0.65627(8) 0.37315(6) 0.0370(3) Uani 0.148(10) 1 d . . P D 2
C25 C 0.01552(16) 0.55148(6) 0.44326(5) 0.0230(2) Uani 1 1 d . . . . .
C26 C -0.18665(19) 0.50448(8) 0.45447(6) 0.0398(3) Uani 0.843(10) 1 d . . P E 1
H26 H -0.3178 0.5076 0.4228 0.048 Uiso 0.843(10) 1 calc R U P E 1
C27 C 0.20166(19) 0.54679(8) 0.48948(6) 0.0395(3) Uani 0.657(10) 1 d . . P E 1
H27 H 0.3419 0.5791 0.4828 0.047 Uiso 0.657(10) 1 calc R U P E 1
N26 N -0.18665(19) 0.50448(8) 0.45447(6) 0.0398(3) Uani 0.157(10) 1 d . . P E 2
N27 N 0.20166(19) 0.54679(8) 0.48948(6) 0.0395(3) Uani 0.343(10) 1 d . . P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.3717(13) . ?
C1 C2 1.3717(13) . ?
C1 N6 1.3858(14) . ?
C1 C6 1.3858(14) . ?
C1 C7 1.4829(14) . ?
C2 C3 1.3649(14) . ?
C2 H2 0.9500 . ?
N2 C3 1.3649(14) . ?
C3 C4 1.3747(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.3784(16) . ?
C4 H4 0.9500 . ?
C5 N6 1.3828(15) . ?
C5 C6 1.3828(15) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N12 1.3614(14) . ?
C7 C12 1.3614(14) . ?
C7 N8 1.3847(14) . ?
C7 C8 1.3847(14) . ?
C8 C9 1.3682(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.3613(14) . ?
C9 H9 0.9500 . ?
C11 C12 1.3794(16) . ?
C11 C10 1.3832(14) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
N8 N9 1.3682(16) . ?
N9 C10 1.3613(14) . ?
N11 N12 1.3794(16) . ?
N11 C10 1.3832(14) . ?
C10 C13 1.4845(13) . ?
C13 N18 1.3734(13) . ?
C13 C18 1.3734(13) . ?
C13 C14 1.3906(14) . ?
C13 N14 1.3906(14) . ?
C14 C15 1.3801(14) . ?
C14 H14 0.9500 . ?
N14 C15 1.3801(14) . ?
C15 C16 1.3875(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.3846(17) . ?
C16 H16 0.9500 . ?
C17 N18 1.3674(14) . ?
C17 C18 1.3674(14) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N20 1.3710(13) . ?
C19 C20 1.3710(13) . ?
C19 N24 1.3866(14) . ?
C19 C24 1.3866(14) . ?
C19 C25 1.4825(14) . ?
C20 C21 1.3708(15) . ?
C20 H20 0.9500 . ?
N20 C21 1.3708(15) . ?
C21 C22 1.3777(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.3792(16) . ?
C22 H22 0.9500 . ?
C23 N24 1.3813(16) . ?
C23 C24 1.3813(16) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N27 1.3650(14) . ?
C25 C27 1.3650(14) . ?
C25 N26 1.3782(14) . ?
C25 C26 1.3782(14) . ?
C26 C27 1.3716(15) 3_566 ?
C26 H26 0.9500 . ?
C27 C26 1.3716(15) 3_566 ?
C27 H27 0.9500 . ?
N26 N27 1.3716(15) 3_566 ?
N27 N26 1.3716(15) 3_566 ?

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
N2 C1 N6 119.19(9) . . ?
C2 C1 C6 119.19(9) . . ?
N2 C1 C7 119.57(9) . . ?
C2 C1 C7 119.57(9) . . ?
N6 C1 C7 121.23(9) . . ?
C6 C1 C7 121.23(9) . . ?
C3 C2 C1 120.20(10) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C3 N2 C1 120.20(10) . . ?
N2 C3 C4 121.69(10) . . ?
C2 C3 C4 121.69(10) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 118.31(10) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 N6 120.61(10) . . ?
C4 C5 C6 120.61(10) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.98(10) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 N6 C1 119.98(10) . . ?
N12 C7 N8 118.86(10) . . ?
C12 C7 C8 118.86(10) . . ?
N12 C7 C1 120.35(9) . . ?
C12 C7 C1 120.35(9) . . ?
N8 C7 C1 120.78(9) . . ?
C8 C7 C1 120.78(9) . . ?
C9 C8 C7 121.17(10) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 120.12(10) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C12 C11 C10 120.79(10) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C7 C12 C11 120.00(10) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N9 N8 C7 121.17(10) . . ?
C10 N9 N8 120.12(10) . . ?
N12 N11 C10 120.79(10) . . ?
C7 N12 N11 120.00(10) . . ?
N9 C10 N11 119.04(10) . . ?
C9 C10 C11 119.04(10) . . ?
N9 C10 C13 119.68(9) . . ?
C9 C10 C13 119.68(9) . . ?
N11 C10 C13 121.27(9) . . ?
C11 C10 C13 121.27(9) . . ?
C18 C13 C14 120.07(9) . . ?
N18 C13 N14 120.07(9) . . ?
N18 C13 C10 119.72(9) . . ?
C18 C13 C10 119.72(9) . . ?
C14 C13 C10 120.20(8) . . ?
N14 C13 C10 120.20(8) . . ?
C15 C14 C13 120.00(10) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 N14 C13 120.00(10) . . ?
N14 C15 C16 120.05(10) . . ?
C14 C15 C16 120.05(10) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 118.71(10) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N18 C17 C16 121.64(10) . . ?
C18 C17 C16 121.64(10) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 119.52(10) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C17 N18 C13 119.52(10) . . ?
N20 C19 N24 119.65(9) . . ?
C20 C19 C24 119.65(9) . . ?
N20 C19 C25 119.75(9) . . ?
C20 C19 C25 119.75(9) . . ?
N24 C19 C25 120.60(9) . . ?
C24 C19 C25 120.60(9) . . ?
C21 C20 C19 119.74(10) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C21 N20 C19 119.74(10) . . ?
N20 C21 C22 121.69(10) . . ?
C20 C21 C22 121.69(10) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 118.41(10) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C22 C23 N24 120.57(11) . . ?
C22 C23 C24 120.57(11) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 119.94(10) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 N24 C19 119.94(10) . . ?
N27 C25 N26 118.73(9) . . ?
C27 C25 C26 118.73(9) . . ?
N27 C25 C19 120.18(9) . . ?
C27 C25 C19 120.18(9) . . ?
N26 C25 C19 121.09(9) . . ?
C26 C25 C19 121.09(9) . . ?
C27 C26 C25 121.11(10) 3_566 . ?
C27 C26 H26 119.4 3_566 . ?
C25 C26 H26 119.4 . . ?
C25 C27 C26 120.15(10) . 3_566 ?
C25 C27 H27 119.9 . . ?
C26 C27 H27 119.9 3_566 . ?
N27 N26 C25 121.11(10) 3_566 . ?
C25 N27 N26 120.15(10) . 3_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.23(18) . . . . ?
C7 C1 C2 C3 179.94(11) . . . . ?
N6 C1 N2 C3 -1.23(18) . . . . ?
C7 C1 N2 C3 179.94(11) . . . . ?
C1 N2 C3 C4 0.4(2) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
N2 C3 C4 C5 0.4(2) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C3 C4 C5 N6 -0.45(19) . . . . ?
C3 C4 C5 C6 -0.45(19) . . . . ?
C4 C5 C6 C1 -0.3(2) . . . . ?
C2 C1 C6 C5 1.18(18) . . . . ?
C7 C1 C6 C5 179.98(10) . . . . ?
C4 C5 N6 C1 -0.3(2) . . . . ?
N2 C1 N6 C5 1.18(18) . . . . ?
C7 C1 N6 C5 179.98(10) . . . . ?
N2 C1 C7 N12 177.17(10) . . . . ?
N6 C1 C7 N12 -1.62(15) . . . . ?
C2 C1 C7 C12 177.17(10) . . . . ?
C6 C1 C7 C12 -1.62(15) . . . . ?
N2 C1 C7 N8 -1.91(15) . . . . ?
N6 C1 C7 N8 179.29(11) . . . . ?
C2 C1 C7 C8 -1.91(15) . . . . ?
C6 C1 C7 C8 179.29(11) . . . . ?
C12 C7 C8 C9 -0.16(18) . . . . ?
C1 C7 C8 C9 178.94(11) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C8 C7 C12 C11 0.05(17) . . . . ?
C1 C7 C12 C11 -179.06(10) . . . . ?
C10 C11 C12 C7 -0.16(18) . . . . ?
N12 C7 N8 N9 -0.16(18) . . . . ?
C1 C7 N8 N9 178.94(11) . . . . ?
C7 N8 N9 C10 0.4(2) . . . . ?
N8 C7 N12 N11 0.05(17) . . . . ?
C1 C7 N12 N11 -179.06(10) . . . . ?
C10 N11 N12 C7 -0.16(18) . . . . ?
N8 N9 C10 N11 -0.50(18) . . . . ?
N8 N9 C10 C13 -179.65(11) . . . . ?
C8 C9 C10 C11 -0.50(18) . . . . ?
C8 C9 C10 C13 -179.65(11) . . . . ?
N12 N11 C10 N9 0.39(17) . . . . ?
N12 N11 C10 C13 179.52(10) . . . . ?
C12 C11 C10 C9 0.39(17) . . . . ?
C12 C11 C10 C13 179.52(10) . . . . ?
N9 C10 C13 N18 179.59(10) . . . . ?
N11 C10 C13 N18 0.46(14) . . . . ?
C9 C10 C13 C18 179.59(10) . . . . ?
C11 C10 C13 C18 0.46(14) . . . . ?
C9 C10 C13 C14 0.65(14) . . . . ?
C11 C10 C13 C14 -178.48(10) . . . . ?
N9 C10 C13 N14 0.65(14) . . . . ?
N11 C10 C13 N14 -178.48(10) . . . . ?
C18 C13 C14 C15 -0.71(15) . . . . ?
C10 C13 C14 C15 178.23(9) . . . . ?
N18 C13 N14 C15 -0.71(15) . . . . ?
C10 C13 N14 C15 178.23(9) . . . . ?
C13 N14 C15 C16 0.47(17) . . . . ?
C13 C14 C15 C16 0.47(17) . . . . ?
N14 C15 C16 C17 0.12(17) . . . . ?
C14 C15 C16 C17 0.12(17) . . . . ?
C15 C16 C17 N18 -0.47(17) . . . . ?
C15 C16 C17 C18 -0.47(17) . . . . ?
C16 C17 C18 C13 0.23(16) . . . . ?
C14 C13 C18 C17 0.36(15) . . . . ?
C10 C13 C18 C17 -178.58(9) . . . . ?
C16 C17 N18 C13 0.23(16) . . . . ?
N14 C13 N18 C17 0.36(15) . . . . ?
C10 C13 N18 C17 -178.58(9) . . . . ?
C24 C19 C20 C21 -0.45(17) . . . . ?
C25 C19 C20 C21 179.55(10) . . . . ?
N24 C19 N20 C21 -0.45(17) . . . . ?
C25 C19 N20 C21 179.55(10) . . . . ?
C19 N20 C21 C22 0.00(19) . . . . ?
C19 C20 C21 C22 0.00(19) . . . . ?
N20 C21 C22 C23 0.17(19) . . . . ?
C20 C21 C22 C23 0.17(19) . . . . ?
C21 C22 C23 N24 0.1(2) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C22 C23 C24 C19 -0.6(2) . . . . ?
C20 C19 C24 C23 0.73(17) . . . . ?
C25 C19 C24 C23 -179.27(10) . . . . ?
C22 C23 N24 C19 -0.6(2) . . . . ?
N20 C19 N24 C23 0.73(17) . . . . ?
C25 C19 N24 C23 -179.27(10) . . . . ?
N20 C19 C25 N27 177.78(10) . . . . ?
N24 C19 C25 N27 -2.22(15) . . . . ?
C20 C19 C25 C27 177.78(10) . . . . ?
C24 C19 C25 C27 -2.22(15) . . . . ?
N20 C19 C25 N26 -2.57(15) . . . . ?
N24 C19 C25 N26 177.42(10) . . . . ?
C20 C19 C25 C26 -2.57(15) . . . . ?
C24 C19 C25 C26 177.42(10) . . . . ?
C27 C25 C26 C27 -0.6(2) . . . 3_566 ?
C19 C25 C26 C27 179.79(10) . . . 3_566 ?
C26 C25 C27 C26 0.6(2) . . . 3_566 ?
C19 C25 C27 C26 -179.79(10) . . . 3_566 ?
N27 C25 N26 N27 -0.6(2) . . . 3_566 ?
C19 C25 N26 N27 179.79(10) . . . 3_566 ?
N26 C25 N27 N26 0.6(2) . . . 3_566 ?
C19 C25 N27 N26 -179.79(10) . . . 3_566 ?

_refine_diff_density_max         0.319
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1410041'
_audit_update_record             
;
2015-07-01 deposited with the CCDC.
2015-09-01 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         'C34 H27 Cu I N2 P'
_chemical_formula_sum            'C34 H27 Cu I N2 P'
_chemical_formula_weight         684.98

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.3666(3)
_cell_length_b                   10.2614(3)
_cell_length_c                   30.1047(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.907(3)
_cell_angle_gamma                90
_cell_volume                     2886.76(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9003
_cell_measurement_theta_min      2.9460
_cell_measurement_theta_max      25.1890

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.908
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_T_min  0.84907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '163 images, ΔΦ 1.2° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19042
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.948
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5202
_reflns_number_gt                4470
_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;



_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)+(0.0404P)²+2.0348P] 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         5202
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.12800(4) 0.87287(4) 0.11396(2) 0.02503(11) Uani 1 1 d . . . . .
I2 I 0.35360(2) 1.01661(2) 0.10824(2) 0.03080(9) Uani 1 1 d . . . . .
P3 P 0.09207(9) 0.75594(8) 0.17354(3) 0.02367(19) Uani 1 1 d . . . . .
C4 C 0.2057(3) 0.7746(3) 0.22500(11) 0.0274(7) Uani 1 1 d . . . . .
C5 C 0.2497(4) 0.8999(4) 0.23776(12) 0.0323(8) Uani 1 1 d . . . . .
H5 H 0.2229 0.9724 0.2194 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3329(4) 0.9185(4) 0.27723(13) 0.0395(9) Uani 1 1 d . . . . .
H6 H 0.3607 1.0041 0.2862 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3754(4) 0.8132(5) 0.30360(13) 0.0431(10) Uani 1 1 d . . . . .
H7 H 0.4328 0.8264 0.3305 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3347(4) 0.6898(4) 0.29082(13) 0.0424(10) Uani 1 1 d . . . . .
H8 H 0.3648 0.6176 0.3089 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2501(4) 0.6690(4) 0.25187(12) 0.0346(8) Uani 1 1 d . . . . .
H9 H 0.2224 0.5830 0.2434 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1046(3) 0.5815(3) 0.16152(11) 0.0245(7) Uani 1 1 d . . . . .
C11 C -0.0078(4) 0.4960(3) 0.16674(12) 0.0303(8) Uani 1 1 d . . . . .
H11 H -0.0939 0.5272 0.1779 0.036 Uiso 1 1 calc R U . . .
C12 C 0.0046(4) 0.3651(3) 0.15576(12) 0.0328(8) Uani 1 1 d . . . . .
H12 H -0.0733 0.3075 0.1593 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1293(4) 0.3185(4) 0.13978(12) 0.0368(9) Uani 1 1 d . . . . .
H13 H 0.1375 0.2290 0.1323 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2419(4) 0.4022(4) 0.13476(12) 0.0356(9) Uani 1 1 d . . . . .
H14 H 0.3282 0.3700 0.1240 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2300(4) 0.5336(4) 0.14530(12) 0.0323(8) Uani 1 1 d . . . . .
H15 H 0.3078 0.5909 0.1414 0.039 Uiso 1 1 calc R U . . .
C16 C -0.0886(3) 0.7720(3) 0.19252(11) 0.0247(7) Uani 1 1 d . . . . .
C17 C -0.1205(4) 0.7669(4) 0.23635(13) 0.0404(10) Uani 1 1 d . . . . .
H17 H -0.0458 0.7553 0.2589 0.048 Uiso 1 1 calc R U . . .
C18 C -0.2610(4) 0.7787(5) 0.24803(14) 0.0523(12) Uani 1 1 d . . . . .
H18 H -0.2821 0.7740 0.2784 0.063 Uiso 1 1 calc R U . . .
C19 C -0.3700(4) 0.7972(4) 0.21521(15) 0.0440(10) Uani 1 1 d . . . . .
H19 H -0.4658 0.8072 0.2232 0.053 Uiso 1 1 calc R U . . .
C20 C -0.3402(4) 0.8013(3) 0.17140(13) 0.0341(8) Uani 1 1 d . . . . .
H20 H -0.4155 0.8130 0.1490 0.041 Uiso 1 1 calc R U . . .
C21 C -0.2008(4) 0.7884(3) 0.15962(12) 0.0289(8) Uani 1 1 d . . . . .
H21 H -0.1808 0.7906 0.1291 0.035 Uiso 1 1 calc R U . . .
N22 N -0.0519(3) 0.9684(3) 0.08519(9) 0.0249(6) Uani 1 1 d . . . . .
C23 C -0.1314(4) 1.0577(3) 0.10494(12) 0.0299(8) Uani 1 1 d . . . . .
H23 H -0.0998 1.0872 0.1339 0.036 Uiso 1 1 calc R U . . .
C24 C -0.2558(4) 1.1084(3) 0.08541(14) 0.0350(9) Uani 1 1 d . . . . .
H24 H -0.3105 1.1699 0.1007 0.042 Uiso 1 1 calc R U . . .
C25 C -0.2993(4) 1.0676(4) 0.04297(14) 0.0383(9) Uani 1 1 d . . . . .
H25 H -0.3838 1.1026 0.0283 0.046 Uiso 1 1 calc R U . . .
C26 C -0.2205(4) 0.9765(3) 0.02187(13) 0.0303(8) Uani 1 1 d . . . . .
H26 H -0.2495 0.9477 -0.0074 0.036 Uiso 1 1 calc R U . . .
C27 C -0.0970(3) 0.9270(3) 0.04428(11) 0.0237(7) Uani 1 1 d . . . . .
C28 C -0.0103(3) 0.8222(3) 0.02554(11) 0.0223(7) Uani 1 1 d . . . . .
C29 C -0.0389(4) 0.7713(3) -0.01697(12) 0.0276(7) Uani 1 1 d . . . . .
H29 H -0.1161 0.8044 -0.0358 0.033 Uiso 1 1 calc R U . . .
C30 C 0.0458(3) 0.6723(3) -0.03150(12) 0.0282(7) Uani 1 1 d . . . . .
H30 H 0.0257 0.6360 -0.0603 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1607(4) 0.6251(3) -0.00437(11) 0.0254(7) Uani 1 1 d . . . . .
C32 C 0.1820(3) 0.6824(3) 0.03766(11) 0.0264(7) Uani 1 1 d . . . . .
H32 H 0.2596 0.6519 0.0568 0.032 Uiso 1 1 calc R U . . .
N33 N 0.1001(3) 0.7774(3) 0.05258(9) 0.0233(6) Uani 1 1 d . . . . .
C34 C 0.2559(4) 0.5207(3) -0.01898(12) 0.0298(8) Uani 1 1 d . . . . .
C35 C 0.3163(4) 0.4304(3) 0.01097(13) 0.0345(8) Uani 1 1 d . . . . .
H35 H 0.2999 0.4380 0.0417 0.041 Uiso 1 1 calc R U . . .
C36 C 0.4005(4) 0.3290(4) -0.00317(15) 0.0419(10) Uani 1 1 d . . . . .
H36 H 0.4394 0.2668 0.0177 0.050 Uiso 1 1 calc R U . . .
C37 C 0.4273(4) 0.3190(4) -0.04730(16) 0.0480(11) Uani 1 1 d . . . . .
H37 H 0.4836 0.2491 -0.0572 0.058 Uiso 1 1 calc R U . . .
C38 C 0.3717(4) 0.4116(4) -0.07762(15) 0.0471(11) Uani 1 1 d . . . . .
H38 H 0.3932 0.4066 -0.1080 0.057 Uiso 1 1 calc R U . . .
C39 C 0.2854(4) 0.5104(4) -0.06368(14) 0.0388(9) Uani 1 1 d . . . . .
H39 H 0.2458 0.5719 -0.0847 0.047 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 N22 2.086(3) . ?
Cu1 N33 2.092(3) . ?
Cu1 P3 2.2030(9) . ?
Cu1 I2 2.5923(5) . ?
P3 C4 1.828(3) . ?
P3 C16 1.830(3) . ?
P3 C10 1.831(3) . ?
C4 C9 1.399(5) . ?
C4 C5 1.396(5) . ?
C5 C6 1.389(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.388(5) . ?
C10 C15 1.392(5) . ?
C11 C12 1.390(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.374(5) . ?
C16 C21 1.404(5) . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
N22 C27 1.343(4) . ?
N22 C23 1.345(4) . ?
C23 C24 1.372(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.483(5) . ?
C28 N33 1.352(4) . ?
C28 C29 1.391(5) . ?
C29 C30 1.378(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(5) . ?
C31 C34 1.480(5) . ?
C32 N33 1.337(4) . ?
C32 H32 0.9500 . ?
C34 C35 1.386(5) . ?
C34 C39 1.396(5) . ?
C35 C36 1.390(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N22 Cu1 N33 78.74(11) . . ?
N22 Cu1 P3 115.46(8) . . ?
N33 Cu1 P3 116.56(8) . . ?
N22 Cu1 I2 110.14(7) . . ?
N33 Cu1 I2 105.13(8) . . ?
P3 Cu1 I2 122.31(3) . . ?
C4 P3 C16 102.89(15) . . ?
C4 P3 C10 103.22(15) . . ?
C16 P3 C10 102.88(15) . . ?
C4 P3 Cu1 121.35(12) . . ?
C16 P3 Cu1 113.63(11) . . ?
C10 P3 Cu1 110.85(11) . . ?
C9 C4 C5 118.9(3) . . ?
C9 C4 P3 122.8(3) . . ?
C5 C4 P3 118.3(3) . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C11 C10 C15 118.7(3) . . ?
C11 C10 P3 122.4(3) . . ?
C15 C10 P3 118.8(3) . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C17 C16 C21 118.7(3) . . ?
C17 C16 P3 124.3(3) . . ?
C21 C16 P3 117.0(3) . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C27 N22 C23 118.1(3) . . ?
C27 N22 Cu1 115.3(2) . . ?
C23 N22 Cu1 126.3(2) . . ?
N22 C23 C24 123.3(3) . . ?
N22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C25 118.0(3) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 118.5(4) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N22 C27 C26 121.8(3) . . ?
N22 C27 C28 115.6(3) . . ?
C26 C27 C28 122.5(3) . . ?
N33 C28 C29 121.2(3) . . ?
N33 C28 C27 115.7(3) . . ?
C29 C28 C27 123.1(3) . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 116.2(3) . . ?
C30 C31 C34 122.3(3) . . ?
C32 C31 C34 121.4(3) . . ?
N33 C32 C31 124.1(3) . . ?
N33 C32 H32 117.9 . . ?
C31 C32 H32 117.9 . . ?
C32 N33 C28 118.6(3) . . ?
C32 N33 Cu1 126.8(2) . . ?
C28 N33 Cu1 114.6(2) . . ?
C35 C34 C39 118.5(3) . . ?
C35 C34 C31 121.2(3) . . ?
C39 C34 C31 120.3(3) . . ?
C34 C35 C36 121.1(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C34 120.5(4) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?

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
C16 P3 C4 C9 91.0(3) . . . . ?
C10 P3 C4 C9 -15.8(3) . . . . ?
Cu1 P3 C4 C9 -140.6(3) . . . . ?
C16 P3 C4 C5 -89.2(3) . . . . ?
C10 P3 C4 C5 164.0(3) . . . . ?
Cu1 P3 C4 C5 39.2(3) . . . . ?
C9 C4 C5 C6 -1.9(5) . . . . ?
P3 C4 C5 C6 178.3(3) . . . . ?
C4 C5 C6 C7 1.6(6) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C7 C8 C9 C4 0.2(6) . . . . ?
C5 C4 C9 C8 1.0(5) . . . . ?
P3 C4 C9 C8 -179.1(3) . . . . ?
C4 P3 C10 C11 107.7(3) . . . . ?
C16 P3 C10 C11 0.9(3) . . . . ?
Cu1 P3 C10 C11 -120.9(3) . . . . ?
C4 P3 C10 C15 -74.2(3) . . . . ?
C16 P3 C10 C15 179.0(3) . . . . ?
Cu1 P3 C10 C15 57.2(3) . . . . ?
C15 C10 C11 C12 -0.3(5) . . . . ?
P3 C10 C11 C12 177.8(3) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C13 C14 C15 C10 0.7(5) . . . . ?
C11 C10 C15 C14 -0.3(5) . . . . ?
P3 C10 C15 C14 -178.4(3) . . . . ?
C4 P3 C16 C17 -13.6(3) . . . . ?
C10 P3 C16 C17 93.4(3) . . . . ?
Cu1 P3 C16 C17 -146.6(3) . . . . ?
C4 P3 C16 C21 167.5(3) . . . . ?
C10 P3 C16 C21 -85.4(3) . . . . ?
Cu1 P3 C16 C21 34.5(3) . . . . ?
C21 C16 C17 C18 -0.4(6) . . . . ?
P3 C16 C17 C18 -179.3(3) . . . . ?
C16 C17 C18 C19 -0.8(7) . . . . ?
C17 C18 C19 C20 1.4(7) . . . . ?
C18 C19 C20 C21 -0.7(6) . . . . ?
C19 C20 C21 C16 -0.5(5) . . . . ?
C17 C16 C21 C20 1.1(5) . . . . ?
P3 C16 C21 C20 -180.0(3) . . . . ?
C27 N22 C23 C24 0.0(5) . . . . ?
Cu1 N22 C23 C24 -174.1(3) . . . . ?
N22 C23 C24 C25 -1.6(5) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
C23 N22 C27 C26 1.6(5) . . . . ?
Cu1 N22 C27 C26 176.4(2) . . . . ?
C23 N22 C27 C28 -176.0(3) . . . . ?
Cu1 N22 C27 C28 -1.3(4) . . . . ?
C25 C26 C27 N22 -1.6(5) . . . . ?
C25 C26 C27 C28 175.8(3) . . . . ?
N22 C27 C28 N33 2.5(4) . . . . ?
C26 C27 C28 N33 -175.1(3) . . . . ?
N22 C27 C28 C29 -177.7(3) . . . . ?
C26 C27 C28 C29 4.7(5) . . . . ?
N33 C28 C29 C30 0.8(5) . . . . ?
C27 C28 C29 C30 -178.9(3) . . . . ?
C28 C29 C30 C31 -1.2(5) . . . . ?
C29 C30 C31 C32 0.9(5) . . . . ?
C29 C30 C31 C34 -178.9(3) . . . . ?
C30 C31 C32 N33 -0.1(5) . . . . ?
C34 C31 C32 N33 179.6(3) . . . . ?
C31 C32 N33 C28 -0.3(5) . . . . ?
C31 C32 N33 Cu1 -177.8(2) . . . . ?
C29 C28 N33 C32 -0.1(5) . . . . ?
C27 C28 N33 C32 179.7(3) . . . . ?
C29 C28 N33 Cu1 177.7(2) . . . . ?
C27 C28 N33 Cu1 -2.5(3) . . . . ?
C30 C31 C34 C35 -146.3(3) . . . . ?
C32 C31 C34 C35 34.0(5) . . . . ?
C30 C31 C34 C39 32.9(5) . . . . ?
C32 C31 C34 C39 -146.8(3) . . . . ?
C39 C34 C35 C36 -2.1(5) . . . . ?
C31 C34 C35 C36 177.1(3) . . . . ?
C34 C35 C36 C37 1.4(6) . . . . ?
C35 C36 C37 C38 0.9(6) . . . . ?
C36 C37 C38 C39 -2.4(6) . . . . ?
C37 C38 C39 C34 1.6(6) . . . . ?
C35 C34 C39 C38 0.6(5) . . . . ?
C31 C34 C39 C38 -178.6(3) . . . . ?

_refine_diff_density_max         1.190
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1410042'
_audit_update_record             
;
2015-07-01 deposited with the CCDC.
2015-09-01 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 H42 Cu N2 P2, B F4'
_chemical_formula_sum            'C52 H42 B Cu F4 N2 P2'
_chemical_formula_weight         907.16

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'

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

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

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

_cell_length_a                   10.5921(4)
_cell_length_b                   13.9695(6)
_cell_length_c                   15.0293(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.299(3)
_cell_angle_gamma                90
_cell_volume                     2217.58(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8045
_cell_measurement_theta_min      3.0800
_cell_measurement_theta_max      25.4150

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.620
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.89025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '100 images, ΔΦ 2.0° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16183
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.843
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             8086
_reflns_number_gt                7389
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    0.974

_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;


_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)+(0.0395P)²+1.3407P] 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_abs_structure_details 
;
 Flack x determined using 3116 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8086
_refine_ls_number_parameters     559
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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 0.91846(5) 0.26468(4) 0.73866(3) 0.02134(14) Uani 1 1 d . . . . .
P2 P 0.87995(11) 0.11083(8) 0.76839(8) 0.0225(3) Uani 1 1 d . . . . .
C3 C 0.8631(4) 0.0927(3) 0.8878(3) 0.0252(10) Uani 1 1 d . . . . .
C4 C 0.7466(5) 0.1078(4) 0.9245(4) 0.0373(12) Uani 1 1 d . . . . .
H4 H 0.6719 0.1180 0.8866 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7416(6) 0.1076(4) 1.0165(4) 0.0448(15) Uani 1 1 d . . . . .
H5 H 0.6624 0.1167 1.0411 0.054 Uiso 1 1 calc R U . . .
C6 C 0.8482(6) 0.0947(4) 1.0728(4) 0.0448(14) Uani 1 1 d . . . . .
H6 H 0.8436 0.0979 1.1357 0.054 Uiso 1 1 calc R U . . .
C7 C 0.9621(6) 0.0770(4) 1.0373(4) 0.0416(13) Uani 1 1 d . . . . .
H7 H 1.0358 0.0652 1.0758 0.050 Uiso 1 1 calc R U . . .
C8 C 0.9698(5) 0.0763(4) 0.9452(3) 0.0304(11) Uani 1 1 d . . . . .
H8 H 1.0490 0.0644 0.9215 0.036 Uiso 1 1 calc R U . . .
C9 C 1.0078(4) 0.0280(3) 0.7471(3) 0.0251(10) Uani 1 1 d . . . . .
C10 C 1.1151(5) 0.0639(4) 0.7106(4) 0.0349(12) Uani 1 1 d . . . . .
H10 H 1.1196 0.1297 0.6954 0.042 Uiso 1 1 calc R U . . .
C11 C 1.2156(5) 0.0033(4) 0.6967(4) 0.0435(14) Uani 1 1 d . . . . .
H11 H 1.2885 0.0281 0.6716 0.052 Uiso 1 1 calc R U . . .
C12 C 1.2109(5) -0.0928(4) 0.7188(4) 0.0355(12) Uani 1 1 d . . . . .
H12 H 1.2806 -0.1337 0.7100 0.043 Uiso 1 1 calc R U . . .
C13 C 1.1037(5) -0.1284(4) 0.7538(3) 0.0301(11) Uani 1 1 d . . . . .
H13 H 1.0988 -0.1945 0.7680 0.036 Uiso 1 1 calc R U . . .
C14 C 1.0031(5) -0.0686(4) 0.7683(3) 0.0274(11) Uani 1 1 d . . . . .
H14 H 0.9302 -0.0938 0.7931 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7404(4) 0.0563(3) 0.7091(3) 0.0254(11) Uani 1 1 d . . . . .
C16 C 0.6744(5) -0.0203(4) 0.7410(4) 0.0385(13) Uani 1 1 d . . . . .
H16 H 0.6974 -0.0451 0.7988 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5746(5) -0.0610(4) 0.6890(4) 0.0449(15) Uani 1 1 d . . . . .
H17 H 0.5290 -0.1132 0.7114 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5419(5) -0.0255(4) 0.6048(4) 0.0391(13) Uani 1 1 d . . . . .
H18 H 0.4740 -0.0536 0.5691 0.047 Uiso 1 1 calc R U . . .
C19 C 0.6076(5) 0.0507(4) 0.5721(4) 0.0353(13) Uani 1 1 d . . . . .
H19 H 0.5852 0.0747 0.5139 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7061(4) 0.0920(4) 0.6243(3) 0.0288(11) Uani 1 1 d . . . . .
H20 H 0.7505 0.1450 0.6022 0.035 Uiso 1 1 calc R U . . .
P21 P 0.76113(11) 0.37219(9) 0.75134(8) 0.0211(3) Uani 1 1 d . . . . .
C22 C 0.6115(4) 0.3217(3) 0.7041(3) 0.0245(10) Uani 1 1 d . . . . .
C23 C 0.5352(4) 0.2699(4) 0.7576(3) 0.0272(10) Uani 1 1 d . . . . .
H23 H 0.5554 0.2674 0.8203 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4289(5) 0.2213(4) 0.7203(4) 0.0345(12) Uani 1 1 d . . . . .
H24 H 0.3786 0.1843 0.7572 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3969(5) 0.2269(4) 0.6300(4) 0.0356(12) Uani 1 1 d . . . . .
H25 H 0.3232 0.1955 0.6048 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4724(5) 0.2786(4) 0.5760(3) 0.0378(13) Uani 1 1 d . . . . .
H26 H 0.4502 0.2829 0.5137 0.045 Uiso 1 1 calc R U . . .
C27 C 0.5802(5) 0.3241(4) 0.6126(3) 0.0316(11) Uani 1 1 d . . . . .
H27 H 0.6334 0.3573 0.5748 0.038 Uiso 1 1 calc R U . . .
C28 C 0.7756(4) 0.4874(3) 0.6950(3) 0.0243(10) Uani 1 1 d . . . . .
C29 C 0.6734(5) 0.5370(4) 0.6538(3) 0.0305(11) Uani 1 1 d . . . . .
H29 H 0.5907 0.5107 0.6537 0.037 Uiso 1 1 calc R U . . .
C30 C 0.6906(5) 0.6244(4) 0.6129(4) 0.0396(13) Uani 1 1 d . . . . .
H30 H 0.6201 0.6582 0.5857 0.048 Uiso 1 1 calc R U . . .
C31 C 0.8110(6) 0.6621(4) 0.6120(4) 0.0458(15) Uani 1 1 d . . . . .
H31 H 0.8232 0.7213 0.5827 0.055 Uiso 1 1 calc R U . . .
C32 C 0.9150(5) 0.6141(4) 0.6536(4) 0.0423(13) Uani 1 1 d . . . . .
H32 H 0.9978 0.6404 0.6537 0.051 Uiso 1 1 calc R U . . .
C33 C 0.8946(5) 0.5277(4) 0.6945(4) 0.0298(11) Uani 1 1 d . . . . .
H33 H 0.9648 0.4948 0.7233 0.036 Uiso 1 1 calc R U . . .
C34 C 0.7317(4) 0.4089(3) 0.8648(3) 0.0244(10) Uani 1 1 d . . . . .
C35 C 0.6604(5) 0.4893(4) 0.8823(3) 0.0306(11) Uani 1 1 d . . . . .
H35 H 0.6214 0.5254 0.8342 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6460(6) 0.5173(4) 0.9699(4) 0.0399(13) Uani 1 1 d . . . . .
H36 H 0.5998 0.5737 0.9815 0.048 Uiso 1 1 calc R U . . .
C37 C 0.6991(6) 0.4628(4) 1.0400(4) 0.0418(14) Uani 1 1 d . . . . .
H37 H 0.6882 0.4812 1.0998 0.050 Uiso 1 1 calc R U . . .
C38 C 0.7673(5) 0.3823(4) 1.0233(4) 0.0392(13) Uani 1 1 d . . . . .
H38 H 0.8030 0.3446 1.0715 0.047 Uiso 1 1 calc R U . . .
C39 C 0.7843(5) 0.3559(4) 0.9361(3) 0.0315(11) Uani 1 1 d . . . . .
H39 H 0.8328 0.3005 0.9251 0.038 Uiso 1 1 calc R U . . .
N40 N 1.0055(3) 0.3118(3) 0.6286(2) 0.0222(8) Uani 1 1 d . . . . .
C41 C 0.9564(5) 0.3107(4) 0.5437(3) 0.0287(11) Uani 1 1 d . . . . .
H41 H 0.8842 0.2720 0.5288 0.034 Uiso 1 1 calc R U . . .
C42 C 1.0058(5) 0.3631(4) 0.4777(3) 0.0378(12) Uani 1 1 d . . . . .
H42 H 0.9672 0.3616 0.4186 0.045 Uiso 1 1 calc R U . . .
C43 C 1.1125(5) 0.4182(4) 0.4979(3) 0.0380(13) Uani 1 1 d . . . . .
H43 H 1.1484 0.4549 0.4529 0.046 Uiso 1 1 calc R U . . .
C44 C 1.1660(5) 0.4190(4) 0.5845(3) 0.0302(11) Uani 1 1 d . . . . .
H44 H 1.2399 0.4557 0.5998 0.036 Uiso 1 1 calc R U . . .
C45 C 1.1105(4) 0.3656(3) 0.6490(3) 0.0223(9) Uani 1 1 d . . . . .
C46 C 1.1602(4) 0.3629(3) 0.7436(3) 0.0223(10) Uani 1 1 d . . . . .
C47 C 1.2703(4) 0.4084(3) 0.7769(3) 0.0261(10) Uani 1 1 d . . . . .
H47 H 1.3155 0.4489 0.7396 0.031 Uiso 1 1 calc R U . . .
C48 C 1.3135(4) 0.3939(4) 0.8651(3) 0.0268(11) Uani 1 1 d . . . . .
H48 H 1.3883 0.4252 0.8886 0.032 Uiso 1 1 calc R U . . .
C49 C 1.2487(4) 0.3342(3) 0.9195(3) 0.0251(10) Uani 1 1 d . . . . .
C50 C 1.1352(4) 0.2959(3) 0.8824(3) 0.0234(10) Uani 1 1 d . . . . .
H50 H 1.0867 0.2576 0.9194 0.028 Uiso 1 1 calc R U . . .
N51 N 1.0905(3) 0.3097(3) 0.7981(3) 0.0215(8) Uani 1 1 d . . . . .
C52 C 1.2977(4) 0.3060(3) 1.0111(3) 0.0268(10) Uani 1 1 d . . . . .
C53 C 1.4281(5) 0.3010(4) 1.0335(3) 0.0332(11) Uani 1 1 d . . . . .
H53 H 1.4855 0.3204 0.9913 0.040 Uiso 1 1 calc R U . . .
C54 C 1.4743(5) 0.2680(5) 1.1162(3) 0.0375(11) Uani 1 1 d . . . . .
H54 H 1.5631 0.2661 1.1309 0.045 Uiso 1 1 calc R U . . .
C55 C 1.3923(6) 0.2376(4) 1.1780(4) 0.0403(14) Uani 1 1 d . . . . .
H55 H 1.4243 0.2134 1.2342 0.048 Uiso 1 1 calc R U . . .
C56 C 1.2637(5) 0.2430(4) 1.1569(3) 0.0360(13) Uani 1 1 d . . . . .
H56 H 1.2070 0.2229 1.1993 0.043 Uiso 1 1 calc R U . . .
C57 C 1.2161(5) 0.2772(4) 1.0749(3) 0.0321(11) Uani 1 1 d . . . . .
H57 H 1.1271 0.2812 1.0618 0.039 Uiso 1 1 calc R U . . .
B61 B 0.6824(5) 0.1675(4) 0.3451(4) 0.0262(12) Uani 1 1 d . . . . .
F62 F 0.7833(3) 0.1684(3) 0.4081(3) 0.0605(11) Uani 1 1 d . . . . .
F63 F 0.7247(4) 0.1797(3) 0.2611(2) 0.0593(10) Uani 1 1 d . . . . .
F64 F 0.6007(3) 0.2417(2) 0.3625(2) 0.0448(8) Uani 1 1 d . . . . .
F65 F 0.6178(3) 0.0812(2) 0.3483(2) 0.0385(7) 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 N40 2.062(4) . ?
Cu1 N51 2.066(4) . ?
Cu1 P2 2.2389(13) . ?
Cu1 P21 2.2619(13) . ?
P2 C9 1.828(5) . ?
P2 C15 1.833(5) . ?
P2 C3 1.834(5) . ?
C3 C8 1.389(7) . ?
C3 C4 1.405(7) . ?
C4 C5 1.388(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.387(7) . ?
C9 C10 1.392(7) . ?
C10 C11 1.387(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.383(7) . ?
C15 C20 1.391(7) . ?
C16 C17 1.389(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
P21 C22 1.829(5) . ?
P21 C34 1.829(5) . ?
P21 C28 1.830(5) . ?
C22 C23 1.386(7) . ?
C22 C27 1.392(7) . ?
C23 C24 1.397(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.382(7) . ?
C28 C29 1.391(7) . ?
C29 C30 1.384(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.385(7) . ?
C34 C35 1.390(7) . ?
C35 C36 1.393(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.369(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
N40 C41 1.341(6) . ?
N40 C45 1.358(6) . ?
C41 C42 1.367(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.479(6) . ?
C46 N51 1.363(6) . ?
C46 C47 1.388(6) . ?
C47 C48 1.385(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(6) . ?
C49 C52 1.487(6) . ?
C50 N51 1.333(6) . ?
C50 H50 0.9500 . ?
C52 C57 1.397(7) . ?
C52 C53 1.399(7) . ?
C53 C54 1.381(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.381(7) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
B61 F62 1.374(6) . ?
B61 F63 1.382(7) . ?
B61 F64 1.387(6) . ?
B61 F65 1.389(6) . ?

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
N40 Cu1 N51 79.44(15) . . ?
N40 Cu1 P2 124.45(11) . . ?
N51 Cu1 P2 111.95(11) . . ?
N40 Cu1 P21 103.44(11) . . ?
N51 Cu1 P21 113.14(11) . . ?
P2 Cu1 P21 118.31(5) . . ?
C9 P2 C15 103.5(2) . . ?
C9 P2 C3 102.2(2) . . ?
C15 P2 C3 106.5(2) . . ?
C9 P2 Cu1 115.11(16) . . ?
C15 P2 Cu1 117.00(16) . . ?
C3 P2 Cu1 111.12(15) . . ?
C8 C3 C4 118.6(5) . . ?
C8 C3 P2 119.8(4) . . ?
C4 C3 P2 121.1(4) . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.2(5) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C8 120.3(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 120.7(5) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C14 C9 C10 119.0(5) . . ?
C14 C9 P2 122.4(4) . . ?
C10 C9 P2 118.6(4) . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 119.1(5) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 120.5(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C16 C15 C20 119.4(5) . . ?
C16 C15 P2 124.2(4) . . ?
C20 C15 P2 116.2(4) . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 120.3(5) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C22 P21 C34 105.4(2) . . ?
C22 P21 C28 105.0(2) . . ?
C34 P21 C28 102.2(2) . . ?
C22 P21 Cu1 109.50(15) . . ?
C34 P21 Cu1 116.28(16) . . ?
C28 P21 Cu1 117.20(16) . . ?
C23 C22 C27 118.7(4) . . ?
C23 C22 P21 120.2(3) . . ?
C27 C22 P21 120.6(4) . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 120.6(5) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C33 C28 C29 118.3(5) . . ?
C33 C28 P21 118.0(4) . . ?
C29 C28 P21 123.7(4) . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.7(5) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 118.4(5) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C32 C33 C28 122.2(5) . . ?
C32 C33 H33 118.9 . . ?
C28 C33 H33 118.9 . . ?
C39 C34 C35 118.6(5) . . ?
C39 C34 P21 119.0(4) . . ?
C35 C34 P21 122.4(4) . . ?
C34 C35 C36 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 119.8(5) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.1(5) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 121.1(5) . . ?
C34 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C41 N40 C45 118.2(4) . . ?
C41 N40 Cu1 126.5(3) . . ?
C45 N40 Cu1 113.8(3) . . ?
N40 C41 C42 122.8(5) . . ?
N40 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C41 C42 C43 119.3(5) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 118.8(5) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C45 119.3(5) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
N40 C45 C44 121.5(4) . . ?
N40 C45 C46 115.4(4) . . ?
C44 C45 C46 123.1(4) . . ?
N51 C46 C47 120.7(4) . . ?
N51 C46 C45 114.9(4) . . ?
C47 C46 C45 124.3(4) . . ?
C48 C47 C46 119.1(5) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 120.7(4) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C50 116.5(4) . . ?
C48 C49 C52 123.5(4) . . ?
C50 C49 C52 120.0(4) . . ?
N51 C50 C49 124.0(4) . . ?
N51 C50 H50 118.0 . . ?
C49 C50 H50 118.0 . . ?
C50 N51 C46 118.7(4) . . ?
C50 N51 Cu1 127.3(3) . . ?
C46 N51 Cu1 114.0(3) . . ?
C57 C52 C53 118.1(4) . . ?
C57 C52 C49 121.4(4) . . ?
C53 C52 C49 120.4(5) . . ?
C54 C53 C52 120.7(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 120.5(5) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 119.3(5) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C55 C56 C57 120.9(5) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C56 C57 C52 120.6(5) . . ?
C56 C57 H57 119.7 . . ?
C52 C57 H57 119.7 . . ?
F62 B61 F63 109.8(4) . . ?
F62 B61 F64 109.1(4) . . ?
F63 B61 F64 109.3(4) . . ?
F62 B61 F65 110.1(4) . . ?
F63 B61 F65 109.4(4) . . ?
F64 B61 F65 109.1(4) . . ?

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
C9 P2 C3 C8 36.7(4) . . . . ?
C15 P2 C3 C8 145.0(4) . . . . ?
Cu1 P2 C3 C8 -86.6(4) . . . . ?
C9 P2 C3 C4 -152.0(4) . . . . ?
C15 P2 C3 C4 -43.7(5) . . . . ?
Cu1 P2 C3 C4 84.7(4) . . . . ?
C8 C3 C4 C5 1.1(8) . . . . ?
P2 C3 C4 C5 -170.3(4) . . . . ?
C3 C4 C5 C6 1.1(9) . . . . ?
C4 C5 C6 C7 -3.0(9) . . . . ?
C5 C6 C7 C8 2.7(9) . . . . ?
C4 C3 C8 C7 -1.5(7) . . . . ?
P2 C3 C8 C7 170.0(4) . . . . ?
C6 C7 C8 C3 -0.4(8) . . . . ?
C15 P2 C9 C14 -56.1(4) . . . . ?
C3 P2 C9 C14 54.4(4) . . . . ?
Cu1 P2 C9 C14 175.0(3) . . . . ?
C15 P2 C9 C10 125.8(4) . . . . ?
C3 P2 C9 C10 -123.7(4) . . . . ?
Cu1 P2 C9 C10 -3.1(4) . . . . ?
C14 C9 C10 C11 -0.4(8) . . . . ?
P2 C9 C10 C11 177.7(4) . . . . ?
C9 C10 C11 C12 -0.2(9) . . . . ?
C10 C11 C12 C13 1.1(8) . . . . ?
C11 C12 C13 C14 -1.3(7) . . . . ?
C12 C13 C14 C9 0.7(7) . . . . ?
C10 C9 C14 C13 0.2(7) . . . . ?
P2 C9 C14 C13 -177.9(3) . . . . ?
C9 P2 C15 C16 78.5(5) . . . . ?
C3 P2 C15 C16 -28.8(5) . . . . ?
Cu1 P2 C15 C16 -153.7(4) . . . . ?
C9 P2 C15 C20 -97.2(4) . . . . ?
C3 P2 C15 C20 155.5(4) . . . . ?
Cu1 P2 C15 C20 30.5(4) . . . . ?
C20 C15 C16 C17 -0.2(8) . . . . ?
P2 C15 C16 C17 -175.8(4) . . . . ?
C15 C16 C17 C18 0.6(9) . . . . ?
C16 C17 C18 C19 -0.3(9) . . . . ?
C17 C18 C19 C20 -0.4(8) . . . . ?
C18 C19 C20 C15 0.8(8) . . . . ?
C16 C15 C20 C19 -0.6(7) . . . . ?
P2 C15 C20 C19 175.4(4) . . . . ?
C34 P21 C22 C23 -35.8(5) . . . . ?
C28 P21 C22 C23 -143.4(4) . . . . ?
Cu1 P21 C22 C23 90.0(4) . . . . ?
C34 P21 C22 C27 152.3(4) . . . . ?
C28 P21 C22 C27 44.8(4) . . . . ?
Cu1 P21 C22 C27 -81.9(4) . . . . ?
C27 C22 C23 C24 -0.2(8) . . . . ?
P21 C22 C23 C24 -172.1(4) . . . . ?
C22 C23 C24 C25 -1.9(8) . . . . ?
C23 C24 C25 C26 1.9(8) . . . . ?
C24 C25 C26 C27 0.3(8) . . . . ?
C25 C26 C27 C22 -2.5(8) . . . . ?
C23 C22 C27 C26 2.4(7) . . . . ?
P21 C22 C27 C26 174.3(4) . . . . ?
C22 P21 C28 C33 -159.4(4) . . . . ?
C34 P21 C28 C33 90.7(4) . . . . ?
Cu1 P21 C28 C33 -37.6(4) . . . . ?
C22 P21 C28 C29 21.6(5) . . . . ?
C34 P21 C28 C29 -88.3(5) . . . . ?
Cu1 P21 C28 C29 143.3(4) . . . . ?
C33 C28 C29 C30 0.4(8) . . . . ?
P21 C28 C29 C30 179.4(4) . . . . ?
C28 C29 C30 C31 0.9(8) . . . . ?
C29 C30 C31 C32 -1.5(9) . . . . ?
C30 C31 C32 C33 0.8(9) . . . . ?
C31 C32 C33 C28 0.5(8) . . . . ?
C29 C28 C33 C32 -1.1(8) . . . . ?
P21 C28 C33 C32 179.8(4) . . . . ?
C22 P21 C34 C39 107.4(4) . . . . ?
C28 P21 C34 C39 -143.0(4) . . . . ?
Cu1 P21 C34 C39 -14.1(4) . . . . ?
C22 P21 C34 C35 -74.0(4) . . . . ?
C28 P21 C34 C35 35.6(4) . . . . ?
Cu1 P21 C34 C35 164.5(3) . . . . ?
C39 C34 C35 C36 2.0(7) . . . . ?
P21 C34 C35 C36 -176.7(4) . . . . ?
C34 C35 C36 C37 -2.3(8) . . . . ?
C35 C36 C37 C38 1.0(8) . . . . ?
C36 C37 C38 C39 0.6(8) . . . . ?
C35 C34 C39 C38 -0.3(7) . . . . ?
P21 C34 C39 C38 178.3(4) . . . . ?
C37 C38 C39 C34 -1.0(8) . . . . ?
C45 N40 C41 C42 -1.5(7) . . . . ?
Cu1 N40 C41 C42 163.9(4) . . . . ?
N40 C41 C42 C43 1.4(8) . . . . ?
C41 C42 C43 C44 -0.2(9) . . . . ?
C42 C43 C44 C45 -0.8(8) . . . . ?
C41 N40 C45 C44 0.5(7) . . . . ?
Cu1 N40 C45 C44 -166.7(4) . . . . ?
C41 N40 C45 C46 -179.6(4) . . . . ?
Cu1 N40 C45 C46 13.2(5) . . . . ?
C43 C44 C45 N40 0.7(7) . . . . ?
C43 C44 C45 C46 -179.3(5) . . . . ?
N40 C45 C46 N51 -2.5(6) . . . . ?
C44 C45 C46 N51 177.4(4) . . . . ?
N40 C45 C46 C47 176.1(4) . . . . ?
C44 C45 C46 C47 -3.9(7) . . . . ?
N51 C46 C47 C48 4.3(7) . . . . ?
C45 C46 C47 C48 -174.3(4) . . . . ?
C46 C47 C48 C49 0.6(7) . . . . ?
C47 C48 C49 C50 -4.2(7) . . . . ?
C47 C48 C49 C52 172.2(5) . . . . ?
C48 C49 C50 N51 3.4(7) . . . . ?
C52 C49 C50 N51 -173.2(4) . . . . ?
C49 C50 N51 C46 1.3(7) . . . . ?
C49 C50 N51 Cu1 -175.3(3) . . . . ?
C47 C46 N51 C50 -5.2(7) . . . . ?
C45 C46 N51 C50 173.5(4) . . . . ?
C47 C46 N51 Cu1 171.8(4) . . . . ?
C45 C46 N51 Cu1 -9.4(5) . . . . ?
C48 C49 C52 C57 156.0(5) . . . . ?
C50 C49 C52 C57 -27.7(7) . . . . ?
C48 C49 C52 C53 -28.7(7) . . . . ?
C50 C49 C52 C53 147.6(5) . . . . ?
C57 C52 C53 C54 0.3(8) . . . . ?
C49 C52 C53 C54 -175.1(5) . . . . ?
C52 C53 C54 C55 1.2(8) . . . . ?
C53 C54 C55 C56 -1.7(8) . . . . ?
C54 C55 C56 C57 0.7(8) . . . . ?
C55 C56 C57 C52 0.8(8) . . . . ?
C53 C52 C57 C56 -1.3(8) . . . . ?
C49 C52 C57 C56 174.1(5) . . . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.054

