# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sb523_hy_compound_1b
_audit_block_doi                 10.5517/cczyndy
_database_code_depnum_ccdc_archive 'CCDC 922231'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C3CC42280A 2013
_audit_update_record             
;
2013-01-29 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
#TrackingRef 'chem_comm_2013_1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H35 Cu N5 P2, B F4'
_chemical_formula_sum            'C42 H35 B Cu F4 N5 P2'
_chemical_formula_weight         822.04

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.889(1)
_cell_length_b                   11.950(1)
_cell_length_c                   16.851(2)
_cell_angle_alpha                108.70(1)
_cell_angle_beta                 96.41(1)
_cell_angle_gamma                107.01(1)
_cell_volume                     1934.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    146
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25

_exptl_crystal_description       plates
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8627
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
dx = 35 mm, 60 sec./deg., 2 deg., 9 sets, 402 frames
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43246
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8862
_reflns_number_gt                7351
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Collect
_computing_cell_refinement       EVALCCD
_computing_data_reduction        EVALCCD
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0276P)²+1.3748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8862
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0727
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.430492(19) 0.701851(18) 0.250327(12) 0.01468(6) Uani 1 1 d . . .
P1 P 0.39471(4) 0.81230(4) 0.17108(3) 0.01489(9) Uani 1 1 d . . .
P2 P 0.32218(4) 0.49819(4) 0.23186(3) 0.01546(9) Uani 1 1 d . . .
N1 N 0.62906(13) 0.72313(12) 0.27540(8) 0.0162(3) Uani 1 1 d . . .
N2 N 0.72412(14) 0.69832(14) 0.23426(9) 0.0206(3) Uani 1 1 d . . .
N3 N 0.83062(15) 0.72541(14) 0.28992(9) 0.0234(3) Uani 1 1 d . . .
N4 N 0.80512(14) 0.76864(14) 0.36837(10) 0.0199(3) Uani 1 1 d . . .
H4 H 0.860(2) 0.794(2) 0.4127(15) 0.031(6) Uiso 1 1 d . . .
C5 C 0.68193(16) 0.76745(14) 0.35878(10) 0.0151(3) Uani 1 1 d . . .
C6 C 0.60658(16) 0.80241(14) 0.42336(10) 0.0155(3) Uani 1 1 d . . .
C7 C 0.65525(17) 0.84115(17) 0.51101(11) 0.0223(4) Uani 1 1 d . . .
H7 H 0.7437 0.8519 0.5334 0.027 Uiso 1 1 calc R . .
C8 C 0.57066(18) 0.86381(18) 0.56518(11) 0.0266(4) Uani 1 1 d . . .
H8 H 0.6000 0.8891 0.6256 0.032 Uiso 1 1 calc R . .
C9 C 0.44338(18) 0.84918(17) 0.53016(11) 0.0252(4) Uani 1 1 d . . .
H9 H 0.3843 0.8645 0.5663 0.030 Uiso 1 1 calc R . .
C10 C 0.40265(17) 0.81184(16) 0.44163(11) 0.0213(4) Uani 1 1 d . . .
H10 H 0.3152 0.8029 0.4183 0.026 Uiso 1 1 calc R . .
N11 N 0.48205(13) 0.78789(12) 0.38771(9) 0.0166(3) Uani 1 1 d . . .
C12 C 0.28965(16) 0.90537(14) 0.20423(10) 0.0161(3) Uani 1 1 d . . .
C13 C 0.20567(17) 0.87577(16) 0.25674(11) 0.0207(3) Uani 1 1 d . . .
H13 H 0.2051 0.8088 0.2756 0.025 Uiso 1 1 calc R . .
C14 C 0.12242(17) 0.94286(17) 0.28195(12) 0.0236(4) Uani 1 1 d . . .
H14 H 0.0644 0.9208 0.3170 0.028 Uiso 1 1 calc R . .
C15 C 0.12455(18) 1.04147(17) 0.25589(12) 0.0263(4) Uani 1 1 d . . .
H15 H 0.0685 1.0880 0.2733 0.032 Uiso 1 1 calc R . .
C16 C 0.2088(2) 1.07261(18) 0.20422(14) 0.0305(4) Uani 1 1 d . . .
H16 H 0.2104 1.1408 0.1865 0.037 Uiso 1 1 calc R . .
C17 C 0.29049(19) 1.00485(17) 0.17827(12) 0.0246(4) Uani 1 1 d . . .
H17 H 0.3474 1.0265 0.1426 0.029 Uiso 1 1 calc R . .
C18 C 0.54514(16) 0.92735(15) 0.16589(11) 0.0175(3) Uani 1 1 d . . .
C19 C 0.64495(17) 0.99169(16) 0.24083(11) 0.0213(3) Uani 1 1 d . . .
H19 H 0.6340 0.9725 0.2907 0.026 Uiso 1 1 calc R . .
C20 C 0.76044(18) 1.08374(17) 0.24343(13) 0.0271(4) Uani 1 1 d . . .
H20 H 0.8272 1.1276 0.2950 0.033 Uiso 1 1 calc R . .
C21 C 0.77779(19) 1.11119(19) 0.17090(14) 0.0320(4) Uani 1 1 d . . .
H21 H 0.8565 1.1740 0.1726 0.038 Uiso 1 1 calc R . .
C22 C 0.6805(2) 1.0471(2) 0.09575(13) 0.0315(4) Uani 1 1 d . . .
H22 H 0.6933 1.0655 0.0458 0.038 Uiso 1 1 calc R . .
C23 C 0.56415(18) 0.95585(18) 0.09276(12) 0.0253(4) Uani 1 1 d . . .
H23 H 0.4976 0.9129 0.0411 0.030 Uiso 1 1 calc R . .
C24 C 0.31348(17) 0.71401(15) 0.05896(10) 0.0187(3) Uani 1 1 d . . .
C25 C 0.3854(2) 0.66131(17) 0.00361(12) 0.0269(4) Uani 1 1 d . . .
H25 H 0.4776 0.6833 0.0231 0.032 Uiso 1 1 calc R . .
C26 C 0.3228(2) 0.57702(19) -0.07975(12) 0.0326(4) Uani 1 1 d . . .
H26 H 0.3725 0.5427 -0.1173 0.039 Uiso 1 1 calc R . .
C27 C 0.1882(2) 0.5430(2) -0.10813(13) 0.0400(5) Uani 1 1 d . . .
H27 H 0.1455 0.4851 -0.1651 0.048 Uiso 1 1 calc R . .
C28 C 0.1160(2) 0.5932(2) -0.05381(14) 0.0467(6) Uani 1 1 d . . .
H28 H 0.0234 0.5690 -0.0732 0.056 Uiso 1 1 calc R . .
C29 C 0.1786(2) 0.67943(19) 0.02970(13) 0.0329(5) Uani 1 1 d . . .
H29 H 0.1285 0.7145 0.0666 0.040 Uiso 1 1 calc R . .
C30 C 0.43813(16) 0.43446(15) 0.27296(11) 0.0193(3) Uani 1 1 d . . .
C31 C 0.47548(18) 0.34086(18) 0.21949(13) 0.0265(4) Uani 1 1 d . . .
H31 H 0.4368 0.3043 0.1596 0.032 Uiso 1 1 calc R . .
C32 C 0.5695(2) 0.3002(2) 0.25327(15) 0.0362(5) Uani 1 1 d . . .
H32 H 0.5945 0.2362 0.2162 0.043 Uiso 1 1 calc R . .
C33 C 0.6263(2) 0.3521(2) 0.34007(16) 0.0377(5) Uani 1 1 d . . .
H33 H 0.6898 0.3237 0.3629 0.045 Uiso 1 1 calc R . .
C34 C 0.5904(2) 0.44620(19) 0.39398(14) 0.0352(5) Uani 1 1 d . . .
H34 H 0.6300 0.4826 0.4538 0.042 Uiso 1 1 calc R . .
C35 C 0.49727(18) 0.48752(17) 0.36116(12) 0.0263(4) Uani 1 1 d . . .
H35 H 0.4734 0.5521 0.3986 0.032 Uiso 1 1 calc R . .
C36 C 0.24065(17) 0.38071(15) 0.12387(11) 0.0192(3) Uani 1 1 d . . .
C37 C 0.12600(18) 0.27811(16) 0.10805(12) 0.0247(4) Uani 1 1 d . . .
H37 H 0.0865 0.2687 0.1541 0.030 Uiso 1 1 calc R . .
C38 C 0.0696(2) 0.18961(18) 0.02477(14) 0.0348(5) Uani 1 1 d . . .
H38 H -0.0080 0.1197 0.0143 0.042 Uiso 1 1 calc R . .
C39 C 0.1260(2) 0.2031(2) -0.04248(13) 0.0390(5) Uani 1 1 d . . .
H39 H 0.0875 0.1422 -0.0991 0.047 Uiso 1 1 calc R . .
C40 C 0.2386(2) 0.3052(2) -0.02767(13) 0.0380(5) Uani 1 1 d . . .
H40 H 0.2772 0.3146 -0.0741 0.046 Uiso 1 1 calc R . .
C41 C 0.2951(2) 0.39418(18) 0.05528(12) 0.0286(4) Uani 1 1 d . . .
H41 H 0.3716 0.4648 0.0651 0.034 Uiso 1 1 calc R . .
C42 C 0.19504(16) 0.47636(15) 0.29302(10) 0.0180(3) Uani 1 1 d . . .
C43 C 0.10671(17) 0.53985(16) 0.29127(11) 0.0227(4) Uani 1 1 d . . .
H43 H 0.1148 0.5932 0.2593 0.027 Uiso 1 1 calc R . .
C44 C 0.00695(19) 0.52600(18) 0.33568(12) 0.0286(4) Uani 1 1 d . . .
H44 H -0.0532 0.5693 0.3337 0.034 Uiso 1 1 calc R . .
C45 C -0.00500(19) 0.44904(19) 0.38296(12) 0.0304(4) Uani 1 1 d . . .
H45 H -0.0726 0.4402 0.4140 0.036 Uiso 1 1 calc R . .
C46 C 0.0821(2) 0.38488(19) 0.38485(13) 0.0313(4) Uani 1 1 d . . .
H46 H 0.0739 0.3320 0.4172 0.038 Uiso 1 1 calc R . .
C47 C 0.18091(18) 0.39750(17) 0.33995(12) 0.0248(4) Uani 1 1 d . . .
H47 H 0.2395 0.3524 0.3410 0.030 Uiso 1 1 calc R . .
B1 B 1.1006(2) 0.85390(19) 0.51913(13) 0.0234(4) Uani 1 1 d . . .
F1 F 1.13712(11) 0.76161(10) 0.53651(7) 0.0301(2) Uani 1 1 d . . .
F2 F 0.96734(11) 0.83477(12) 0.52499(7) 0.0328(3) Uani 1 1 d . . .
F3 F 1.10702(13) 0.84599(13) 0.43582(8) 0.0424(3) Uani 1 1 d . . .
F4 F 1.18000(14) 0.97014(11) 0.57766(9) 0.0488(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.0794(14) . ?
Cu1 N11 2.1396(14) . ?
Cu1 P1 2.2342(5) . ?
Cu1 P2 2.2724(5) . ?
P1 C24 1.8242(17) . ?
P1 C12 1.8294(17) . ?
P1 C18 1.8364(17) . ?
P2 C42 1.8239(17) . ?
P2 C36 1.8282(17) . ?
P2 C30 1.8328(17) . ?
N1 C5 1.323(2) . ?
N1 N2 1.3594(19) . ?
N2 N3 1.293(2) . ?
N3 N4 1.349(2) . ?
N4 C5 1.328(2) . ?
N4 H4 0.81(2) . ?
C5 C6 1.463(2) . ?
C6 N11 1.358(2) . ?
C6 C7 1.386(2) . ?
C7 C8 1.389(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(2) . ?
C9 H9 0.9500 . ?
C10 N11 1.345(2) . ?
C10 H10 0.9500 . ?
C12 C17 1.390(2) . ?
C12 C13 1.391(2) . ?
C13 C14 1.392(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.396(2) . ?
C18 C23 1.401(2) . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.387(3) . ?
C24 C25 1.398(2) . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.389(3) . ?
C30 C35 1.403(3) . ?
C31 C32 1.395(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.389(3) . ?
C36 C37 1.398(2) . ?
C37 C38 1.393(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.392(2) . ?
C42 C47 1.399(2) . ?
C43 C44 1.387(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
B1 F4 1.371(2) . ?
B1 F1 1.378(2) . ?
B1 F3 1.388(2) . ?
B1 F2 1.421(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N11 79.01(5) . . ?
N1 Cu1 P1 110.22(4) . . ?
N11 Cu1 P1 120.25(4) . . ?
N1 Cu1 P2 104.56(4) . . ?
N11 Cu1 P2 100.63(4) . . ?
P1 Cu1 P2 129.928(19) . . ?
C24 P1 C12 103.11(7) . . ?
C24 P1 C18 104.57(8) . . ?
C12 P1 C18 103.68(7) . . ?
C24 P1 Cu1 113.24(5) . . ?
C12 P1 Cu1 116.59(6) . . ?
C18 P1 Cu1 114.23(6) . . ?
C42 P2 C36 103.59(8) . . ?
C42 P2 C30 103.42(8) . . ?
C36 P2 C30 103.79(8) . . ?
C42 P2 Cu1 114.78(6) . . ?
C36 P2 Cu1 120.10(6) . . ?
C30 P2 Cu1 109.42(5) . . ?
C5 N1 N2 106.55(13) . . ?
C5 N1 Cu1 112.28(11) . . ?
N2 N1 Cu1 140.96(11) . . ?
N3 N2 N1 109.92(13) . . ?
N2 N3 N4 106.72(14) . . ?
C5 N4 N3 108.84(14) . . ?
C5 N4 H4 128.2(16) . . ?
N3 N4 H4 122.9(16) . . ?
N1 C5 N4 107.96(14) . . ?
N1 C5 C6 121.82(14) . . ?
N4 C5 C6 130.19(15) . . ?
N11 C6 C7 123.75(15) . . ?
N11 C6 C5 112.54(14) . . ?
C7 C6 C5 123.67(15) . . ?
C6 C7 C8 117.96(16) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C9 C8 C7 119.18(16) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 119.37(16) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N11 C10 C9 122.62(16) . . ?
N11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 N11 C6 117.11(14) . . ?
C10 N11 Cu1 128.22(11) . . ?
C6 N11 Cu1 113.94(10) . . ?
C17 C12 C13 118.71(16) . . ?
C17 C12 P1 122.03(13) . . ?
C13 C12 P1 119.26(12) . . ?
C12 C13 C14 120.93(16) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.70(17) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.87(17) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.41(17) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 120.35(17) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 C23 118.66(16) . . ?
C19 C18 P1 117.05(13) . . ?
C23 C18 P1 124.28(13) . . ?
C20 C19 C18 120.82(17) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 119.93(18) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.98(18) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.51(18) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 120.09(17) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C29 C24 C25 118.96(16) . . ?
C29 C24 P1 121.18(14) . . ?
C25 C24 P1 119.50(13) . . ?
C26 C25 C24 120.41(18) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 120.12(19) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.00(18) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.28(19) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C35 118.75(16) . . ?
C31 C30 P2 122.52(14) . . ?
C35 C30 P2 118.62(14) . . ?
C30 C31 C32 120.40(19) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.67(19) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 120.41(19) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C30 120.32(19) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
C41 C36 C37 119.02(16) . . ?
C41 C36 P2 118.60(13) . . ?
C37 C36 P2 122.38(14) . . ?
C38 C37 C36 120.05(19) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.27(19) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.13(18) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 119.9(2) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C36 C41 C40 120.62(19) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C47 118.80(16) . . ?
C43 C42 P2 117.96(13) . . ?
C47 C42 P2 123.23(13) . . ?
C44 C43 C42 120.69(17) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 120.03(18) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 119.76(17) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 120.35(18) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C42 120.35(18) . . ?
C46 C47 H47 119.8 . . ?
C42 C47 H47 119.8 . . ?
F4 B1 F1 109.66(16) . . ?
F4 B1 F3 110.86(16) . . ?
F1 B1 F3 110.61(17) . . ?
F4 B1 F2 109.46(17) . . ?
F1 B1 F2 109.02(15) . . ?
F3 B1 F2 107.18(15) . . ?

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 Cu1 P1 C24 105.48(7) . . . . ?
N11 Cu1 P1 C24 -165.69(7) . . . . ?
P2 Cu1 P1 C24 -25.64(7) . . . . ?
N1 Cu1 P1 C12 -135.12(7) . . . . ?
N11 Cu1 P1 C12 -46.28(7) . . . . ?
P2 Cu1 P1 C12 93.76(6) . . . . ?
N1 Cu1 P1 C18 -14.09(7) . . . . ?
N11 Cu1 P1 C18 74.74(7) . . . . ?
P2 Cu1 P1 C18 -145.21(6) . . . . ?
N1 Cu1 P2 C42 131.05(7) . . . . ?
N11 Cu1 P2 C42 49.78(7) . . . . ?
P1 Cu1 P2 C42 -95.86(6) . . . . ?
N1 Cu1 P2 C36 -104.42(8) . . . . ?
N11 Cu1 P2 C36 174.31(7) . . . . ?
P1 Cu1 P2 C36 28.67(7) . . . . ?
N1 Cu1 P2 C30 15.35(7) . . . . ?
N11 Cu1 P2 C30 -65.93(7) . . . . ?
P1 Cu1 P2 C30 148.43(6) . . . . ?
N11 Cu1 N1 C5 4.60(11) . . . . ?
P1 Cu1 N1 C5 122.98(10) . . . . ?
P2 Cu1 N1 C5 -93.66(11) . . . . ?
N11 Cu1 N1 N2 178.23(18) . . . . ?
P1 Cu1 N1 N2 -63.39(17) . . . . ?
P2 Cu1 N1 N2 79.96(17) . . . . ?
C5 N1 N2 N3 0.41(18) . . . . ?
Cu1 N1 N2 N3 -173.44(13) . . . . ?
N1 N2 N3 N4 -0.10(19) . . . . ?
N2 N3 N4 C5 -0.24(19) . . . . ?
N2 N1 C5 N4 -0.55(18) . . . . ?
Cu1 N1 C5 N4 175.27(10) . . . . ?
N2 N1 C5 C6 -178.86(14) . . . . ?
Cu1 N1 C5 C6 -3.05(19) . . . . ?
N3 N4 C5 N1 0.50(19) . . . . ?
N3 N4 C5 C6 178.62(16) . . . . ?
N1 C5 C6 N11 -2.0(2) . . . . ?
N4 C5 C6 N11 -179.91(16) . . . . ?
N1 C5 C6 C7 175.53(16) . . . . ?
N4 C5 C6 C7 -2.4(3) . . . . ?
N11 C6 C7 C8 1.4(3) . . . . ?
C5 C6 C7 C8 -175.87(16) . . . . ?
C6 C7 C8 C9 -1.1(3) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C8 C9 C10 N11 0.6(3) . . . . ?
C9 C10 N11 C6 -0.4(2) . . . . ?
C9 C10 N11 Cu1 169.13(13) . . . . ?
C7 C6 N11 C10 -0.6(2) . . . . ?
C5 C6 N11 C10 176.90(14) . . . . ?
C7 C6 N11 Cu1 -171.64(13) . . . . ?
C5 C6 N11 Cu1 5.89(17) . . . . ?
N1 Cu1 N11 C10 -175.70(15) . . . . ?
P1 Cu1 N11 C10 77.18(15) . . . . ?
P2 Cu1 N11 C10 -72.76(14) . . . . ?
N1 Cu1 N11 C6 -5.90(11) . . . . ?
P1 Cu1 N11 C6 -113.02(10) . . . . ?
P2 Cu1 N11 C6 97.05(11) . . . . ?
C24 P1 C12 C17 -74.71(16) . . . . ?
C18 P1 C12 C17 34.11(16) . . . . ?
Cu1 P1 C12 C17 160.57(13) . . . . ?
C24 P1 C12 C13 105.00(14) . . . . ?
C18 P1 C12 C13 -146.18(13) . . . . ?
Cu1 P1 C12 C13 -19.72(15) . . . . ?
C17 C12 C13 C14 1.0(3) . . . . ?
P1 C12 C13 C14 -178.76(13) . . . . ?
C12 C13 C14 C15 -1.1(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C12 -0.4(3) . . . . ?
C13 C12 C17 C16 -0.2(3) . . . . ?
P1 C12 C17 C16 179.53(15) . . . . ?
C24 P1 C18 C19 -162.30(13) . . . . ?
C12 P1 C18 C19 89.97(14) . . . . ?
Cu1 P1 C18 C19 -37.97(14) . . . . ?
C24 P1 C18 C23 19.12(17) . . . . ?
C12 P1 C18 C23 -88.61(16) . . . . ?
Cu1 P1 C18 C23 143.45(14) . . . . ?
C23 C18 C19 C20 0.9(3) . . . . ?
P1 C18 C19 C20 -177.74(14) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C23 0.8(3) . . . . ?
C21 C22 C23 C18 -0.6(3) . . . . ?
C19 C18 C23 C22 -0.3(3) . . . . ?
P1 C18 C23 C22 178.31(14) . . . . ?
C12 P1 C24 C29 -28.31(17) . . . . ?
C18 P1 C24 C29 -136.46(16) . . . . ?
Cu1 P1 C24 C29 98.58(15) . . . . ?
C12 P1 C24 C25 158.68(14) . . . . ?
C18 P1 C24 C25 50.53(16) . . . . ?
Cu1 P1 C24 C25 -74.43(15) . . . . ?
C29 C24 C25 C26 0.9(3) . . . . ?
P1 C24 C25 C26 174.07(15) . . . . ?
C24 C25 C26 C27 -1.1(3) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
C25 C24 C29 C28 0.0(3) . . . . ?
P1 C24 C29 C28 -173.01(18) . . . . ?
C27 C28 C29 C24 -0.8(4) . . . . ?
C42 P2 C30 C31 125.18(15) . . . . ?
C36 P2 C30 C31 17.28(17) . . . . ?
Cu1 P2 C30 C31 -112.07(14) . . . . ?
C42 P2 C30 C35 -58.69(15) . . . . ?
C36 P2 C30 C35 -166.59(14) . . . . ?
Cu1 P2 C30 C35 64.06(14) . . . . ?
C35 C30 C31 C32 0.4(3) . . . . ?
P2 C30 C31 C32 176.51(15) . . . . ?
C30 C31 C32 C33 0.1(3) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C34 C35 C30 0.1(3) . . . . ?
C31 C30 C35 C34 -0.5(3) . . . . ?
P2 C30 C35 C34 -176.75(14) . . . . ?
C42 P2 C36 C41 161.89(14) . . . . ?
C30 P2 C36 C41 -90.33(15) . . . . ?
Cu1 P2 C36 C41 32.21(16) . . . . ?
C42 P2 C36 C37 -18.20(16) . . . . ?
C30 P2 C36 C37 89.57(15) . . . . ?
Cu1 P2 C36 C37 -147.89(12) . . . . ?
C41 C36 C37 C38 1.5(3) . . . . ?
P2 C36 C37 C38 -178.45(14) . . . . ?
C36 C37 C38 C39 -0.4(3) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C38 C39 C40 C41 0.2(3) . . . . ?
C37 C36 C41 C40 -1.7(3) . . . . ?
P2 C36 C41 C40 178.21(15) . . . . ?
C39 C40 C41 C36 0.9(3) . . . . ?
C36 P2 C42 C43 -85.91(14) . . . . ?
C30 P2 C42 C43 166.04(13) . . . . ?
Cu1 P2 C42 C43 46.93(15) . . . . ?
C36 P2 C42 C47 92.88(15) . . . . ?
C30 P2 C42 C47 -15.16(16) . . . . ?
Cu1 P2 C42 C47 -134.28(13) . . . . ?
C47 C42 C43 C44 0.4(3) . . . . ?
P2 C42 C43 C44 179.28(14) . . . . ?
C42 C43 C44 C45 0.5(3) . . . . ?
C43 C44 C45 C46 -0.8(3) . . . . ?
C44 C45 C46 C47 0.1(3) . . . . ?
C45 C46 C47 C42 0.8(3) . . . . ?
C43 C42 C47 C46 -1.1(3) . . . . ?
P2 C42 C47 C46 -179.86(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 F2 0.81(2) 1.94(2) 2.7414(19) 169(2) .
N4 H4 F3 0.81(2) 2.53(2) 3.109(2) 129.6(19) .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_sb382_m_Compound_1a
_audit_block_doi                 10.5517/cczyncx
_database_code_depnum_ccdc_archive 'CCDC 922230'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C3CC42280A 2013
_audit_update_record             
;
2013-01-29 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
#TrackingRef 'chem_comm_2013_1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H34 Cu N5 P2'
_chemical_formula_sum            'C42 H34 Cu N5 P2'
_chemical_formula_weight         734.22

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   9.0816(2)
_cell_length_b                   18.2546(6)
_cell_length_c                   22.2364(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.356(2)
_cell_angle_gamma                90.00
_cell_volume                     3685.34(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7863
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84718
_exptl_absorpt_correction_T_max  0.94806
_exptl_absorpt_process_details   'MULABS (Platon, cf. blessing, 1995)'

_exptl_special_details           
;
dx = 35 mm, 30 sec./deg.,1 deg., 4 sets, 284 frames
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius APEXII'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22790
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.03
_reflns_number_total             6500
_reflns_number_gt                4703
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Collect
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
One phenylg roup is disordered, using constraints (EADP) for the
displacement parameters and geometrical restraints (SADI).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+14.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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         6500
_refine_ls_number_parameters     420
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1337
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.161
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.40094(7) 0.74099(3) 0.65859(3) 0.02160(18) Uani 1 1 d D A .
N1 N 0.4797(4) 0.7073(2) 0.74085(19) 0.0211(10) Uani 1 1 d . . .
N2 N 0.6066(5) 0.6887(3) 0.7699(2) 0.0279(11) Uani 1 1 d . . .
N3 N 0.5787(5) 0.6788(3) 0.8275(2) 0.0336(12) Uani 1 1 d . . .
N4 N 0.4344(5) 0.6899(3) 0.8365(2) 0.0343(12) Uani 1 1 d . . .
C5 C 0.3772(6) 0.7070(3) 0.7830(2) 0.0204(11) Uani 1 1 d . . .
C6 C 0.2246(6) 0.7243(3) 0.7664(2) 0.0250(12) Uani 1 1 d . . .
C7 C 0.1093(6) 0.7197(3) 0.8058(3) 0.0360(15) Uani 1 1 d . . .
H7 H 0.1270 0.7057 0.8465 0.043 Uiso 1 1 calc R . .
C8 C -0.0314(6) 0.7357(4) 0.7854(3) 0.0425(16) Uani 1 1 d . . .
H8 H -0.1127 0.7318 0.8114 0.051 Uiso 1 1 calc R . .
C9 C -0.0516(6) 0.7574(4) 0.7269(3) 0.0409(16) Uani 1 1 d . . .
H9 H -0.1476 0.7685 0.7117 0.049 Uiso 1 1 calc R . .
C10 C 0.0675(6) 0.7631(3) 0.6901(3) 0.0315(13) Uani 1 1 d . . .
H10 H 0.0518 0.7800 0.6500 0.038 Uiso 1 1 calc R . .
N11 N 0.2054(4) 0.7458(2) 0.70854(19) 0.0231(10) Uani 1 1 d . . .
P1 P 0.45961(15) 0.85398(8) 0.62807(6) 0.0251(3) Uani 1 1 d D . .
C12 C 0.5683(6) 0.8566(3) 0.5605(2) 0.0290(13) Uani 1 1 d D A .
C13 C 0.5446(8) 0.9043(4) 0.5123(3) 0.0490(18) Uani 1 1 d . . .
H13 H 0.4632 0.9370 0.5122 0.059 Uiso 1 1 calc R A .
C14 C 0.6399(12) 0.9042(4) 0.4642(3) 0.075(3) Uani 1 1 d . A .
H14 H 0.6238 0.9372 0.4318 0.090 Uiso 1 1 calc R . .
C15 C 0.7558(10) 0.8571(4) 0.4633(3) 0.060(2) Uani 1 1 d . . .
H15 H 0.8196 0.8571 0.4301 0.073 Uiso 1 1 calc R A .
C16 C 0.7809(8) 0.8096(4) 0.5104(3) 0.0511(18) Uani 1 1 d . A .
H16 H 0.8619 0.7767 0.5099 0.061 Uiso 1 1 calc R . .
C17 C 0.6867(7) 0.8102(3) 0.5587(3) 0.0392(15) Uani 1 1 d . . .
H17 H 0.7048 0.7775 0.5914 0.047 Uiso 1 1 calc R A .
C18 C 0.5740(5) 0.9115(3) 0.6780(2) 0.0264(12) Uani 1 1 d D A .
C19 C 0.6300(6) 0.8838(3) 0.7311(2) 0.0295(13) Uani 1 1 d . . .
H19 H 0.6033 0.8359 0.7436 0.035 Uiso 1 1 calc R A .
C20 C 0.7262(7) 0.9257(4) 0.7666(3) 0.0412(16) Uani 1 1 d . A .
H20 H 0.7666 0.9057 0.8028 0.049 Uiso 1 1 calc R . .
C21 C 0.7633(7) 0.9952(4) 0.7501(3) 0.0445(17) Uani 1 1 d . . .
H21 H 0.8282 1.0238 0.7747 0.053 Uiso 1 1 calc R A .
C22 C 0.7051(8) 1.0232(4) 0.6972(3) 0.058(2) Uani 1 1 d . A .
H22 H 0.7295 1.0716 0.6852 0.069 Uiso 1 1 calc R . .
C23 C 0.6109(7) 0.9812(4) 0.6612(3) 0.0472(18) Uani 1 1 d . . .
H23 H 0.5717 1.0009 0.6247 0.057 Uiso 1 1 calc R A .
C24 C 0.2916(6) 0.9112(4) 0.6201(4) 0.0294(16) Uiso 0.543(14) 1 d PGD A 1
C25 C 0.1903(8) 0.8983(4) 0.5735(4) 0.043(3) Uiso 0.543(14) 1 d PG A 1
H25 H 0.2110 0.8629 0.5435 0.052 Uiso 0.543(14) 1 calc PR A 1
C26 C 0.0588(7) 0.9372(4) 0.5707(5) 0.041(3) Uiso 0.543(14) 1 d PG A 1
H26 H -0.0105 0.9284 0.5388 0.049 Uiso 0.543(14) 1 calc PR A 1
C27 C 0.0285(6) 0.9890(4) 0.6145(5) 0.044(2) Uiso 0.543(14) 1 d PG A 1
H27 H -0.0614 1.0156 0.6126 0.052 Uiso 0.543(14) 1 calc PR A 1
C28 C 0.1298(9) 1.0019(5) 0.6611(4) 0.042(3) Uiso 0.543(14) 1 d PG A 1
H28 H 0.1091 1.0373 0.6911 0.050 Uiso 0.543(14) 1 calc PR A 1
C29 C 0.2613(8) 0.9630(5) 0.6640(3) 0.039(3) Uiso 0.543(14) 1 d PG A 1
H29 H 0.3305 0.9718 0.6958 0.047 Uiso 0.543(14) 1 calc PR A 1
C24' C 0.2957(7) 0.9070(5) 0.6067(4) 0.0294(16) Uiso 0.457(14) 1 d PGD A 2
C25' C 0.2237(10) 0.8998(5) 0.5512(4) 0.037(4) Uiso 0.457(14) 1 d PG A 2
H25' H 0.2675 0.8721 0.5202 0.045 Uiso 0.457(14) 1 calc PR A 2
C26' C 0.0877(9) 0.9330(5) 0.5411(5) 0.039(4) Uiso 0.457(14) 1 d PG A 2
H26' H 0.0385 0.9281 0.5031 0.047 Uiso 0.457(14) 1 calc PR A 2
C27' C 0.0237(7) 0.9735(6) 0.5865(6) 0.044(2) Uiso 0.457(14) 1 d PG A 2
H27' H -0.0692 0.9963 0.5796 0.052 Uiso 0.457(14) 1 calc PR A 2
C28' C 0.0957(10) 0.9808(6) 0.6420(5) 0.044(4) Uiso 0.457(14) 1 d PG A 2
H28' H 0.0520 1.0085 0.6731 0.052 Uiso 0.457(14) 1 calc PR A 2
C29' C 0.2317(10) 0.9475(6) 0.6522(4) 0.035(4) Uiso 0.457(14) 1 d PG A 2
H29' H 0.2809 0.9524 0.6901 0.042 Uiso 0.457(14) 1 calc PR A 2
P2 P 0.41429(15) 0.64434(8) 0.59611(6) 0.0218(3) Uani 1 1 d . . .
C30 C 0.6055(6) 0.6273(3) 0.5763(2) 0.0252(12) Uani 1 1 d . A .
C31 C 0.7083(6) 0.6268(3) 0.6241(3) 0.0303(13) Uani 1 1 d . . .
H31 H 0.6769 0.6341 0.6641 0.036 Uiso 1 1 calc R A .
C32 C 0.8549(6) 0.6157(4) 0.6132(3) 0.0416(16) Uani 1 1 d . A .
H32 H 0.9241 0.6138 0.6459 0.050 Uiso 1 1 calc R . .
C33 C 0.9026(6) 0.6073(4) 0.5548(3) 0.0420(16) Uani 1 1 d . . .
H33 H 1.0043 0.6005 0.5474 0.050 Uiso 1 1 calc R A .
C34 C 0.8020(7) 0.6087(3) 0.5075(3) 0.0389(15) Uani 1 1 d . A .
H34 H 0.8344 0.6032 0.4674 0.047 Uiso 1 1 calc R . .
C35 C 0.6526(6) 0.6183(3) 0.5183(3) 0.0307(13) Uani 1 1 d . . .
H35 H 0.5832 0.6187 0.4857 0.037 Uiso 1 1 calc R A .
C36 C 0.3141(6) 0.6477(3) 0.5240(2) 0.0259(12) Uani 1 1 d . A .
C37 C 0.2795(9) 0.7149(4) 0.5007(3) 0.063(2) Uani 1 1 d . . .
H37 H 0.3100 0.7577 0.5219 0.076 Uiso 1 1 calc R A .
C38 C 0.2009(10) 0.7220(4) 0.4469(3) 0.079(3) Uani 1 1 d . A .
H38 H 0.1786 0.7693 0.4316 0.095 Uiso 1 1 calc R . .
C39 C 0.1549(7) 0.6609(4) 0.4156(3) 0.0440(17) Uani 1 1 d . . .
H39 H 0.0986 0.6654 0.3792 0.053 Uiso 1 1 calc R A .
C40 C 0.1920(6) 0.5937(4) 0.4380(3) 0.0370(15) Uani 1 1 d . A .
H40 H 0.1634 0.5509 0.4162 0.044 Uiso 1 1 calc R . .
C41 C 0.2708(6) 0.5865(3) 0.4918(2) 0.0313(14) Uani 1 1 d . . .
H41 H 0.2951 0.5391 0.5066 0.038 Uiso 1 1 calc R A .
C42 C 0.3561(5) 0.5562(3) 0.6277(2) 0.0220(12) Uani 1 1 d . A .
C43 C 0.2245(6) 0.5551(3) 0.6582(3) 0.0310(14) Uani 1 1 d . . .
H43 H 0.1720 0.5995 0.6636 0.037 Uiso 1 1 calc R A .
C44 C 0.1687(7) 0.4908(3) 0.6806(3) 0.0385(15) Uani 1 1 d . A .
H44 H 0.0766 0.4908 0.6999 0.046 Uiso 1 1 calc R . .
C45 C 0.2470(7) 0.4258(4) 0.6749(3) 0.0387(15) Uani 1 1 d . . .
H45 H 0.2104 0.3814 0.6911 0.046 Uiso 1 1 calc R A .
C46 C 0.3782(7) 0.4269(3) 0.6453(3) 0.0379(15) Uani 1 1 d . A .
H46 H 0.4320 0.3826 0.6410 0.045 Uiso 1 1 calc R . .
C47 C 0.4339(6) 0.4913(3) 0.6215(2) 0.0304(13) Uani 1 1 d . . .
H47 H 0.5246 0.4909 0.6012 0.036 Uiso 1 1 calc R A .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.043(4) . ?
Cu1 N11 2.118(4) . ?
Cu1 P1 2.2397(16) . ?
Cu1 P2 2.2508(15) . ?
N1 C5 1.337(6) . ?
N1 N2 1.351(5) . ?
N2 N3 1.323(6) . ?
N3 N4 1.346(6) . ?
N4 C5 1.323(6) . ?
C5 C6 1.461(7) . ?
C6 N11 1.352(7) . ?
C6 C7 1.385(8) . ?
C7 C8 1.377(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(8) . ?
C9 H9 0.9500 . ?
C10 N11 1.346(6) . ?
C10 H10 0.9500 . ?
P1 C12 1.818(6) . ?
P1 C24' 1.828(5) . ?
P1 C18 1.833(5) . ?
P1 C24 1.854(5) . ?
C12 C17 1.371(8) . ?
C12 C13 1.394(8) . ?
C13 C14 1.391(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.359(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.370(8) . ?
C18 C19 1.371(7) . ?
C19 C20 1.394(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.365(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C24' C25' 1.3900 . ?
C24' C29' 1.3900 . ?
C25' C26' 1.3900 . ?
C25' H25' 0.9500 . ?
C26' C27' 1.3900 . ?
C26' H26' 0.9500 . ?
C27' C28' 1.3900 . ?
C27' H27' 0.9500 . ?
C28' C29' 1.3900 . ?
C28' H28' 0.9500 . ?
C29' H29' 0.9500 . ?
P2 C36 1.825(5) . ?
P2 C30 1.828(5) . ?
P2 C42 1.839(5) . ?
C30 C35 1.378(7) . ?
C30 C31 1.399(7) . ?
C31 C32 1.373(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.366(8) . ?
C36 C41 1.379(8) . ?
C37 C38 1.384(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(8) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.387(7) . ?
C42 C43 1.388(7) . ?
C43 C44 1.377(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(8) . ?
C46 H46 0.9500 . ?
C47 H47 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
N1 Cu1 N11 79.82(16) . . ?
N1 Cu1 P1 117.88(13) . . ?
N11 Cu1 P1 109.19(13) . . ?
N1 Cu1 P2 107.11(13) . . ?
N11 Cu1 P2 114.48(12) . . ?
P1 Cu1 P2 121.21(6) . . ?
C5 N1 N2 105.3(4) . . ?
C5 N1 Cu1 113.2(3) . . ?
N2 N1 Cu1 141.3(3) . . ?
N3 N2 N1 108.5(4) . . ?
N2 N3 N4 109.4(4) . . ?
C5 N4 N3 105.3(4) . . ?
N4 C5 N1 111.5(4) . . ?
N4 C5 C6 129.0(5) . . ?
N1 C5 C6 119.5(4) . . ?
N11 C6 C7 122.5(5) . . ?
N11 C6 C5 113.9(5) . . ?
C7 C6 C5 123.6(5) . . ?
C8 C7 C6 119.3(6) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 118.5(6) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N11 C10 C9 122.6(5) . . ?
N11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 N11 C6 117.2(5) . . ?
C10 N11 Cu1 129.4(4) . . ?
C6 N11 Cu1 113.3(3) . . ?
C12 P1 C24' 103.1(3) . . ?
C12 P1 C18 100.1(2) . . ?
C24' P1 C18 107.5(3) . . ?
C12 P1 C24 111.6(3) . . ?
C24' P1 C24 9.6(4) . . ?
C18 P1 C24 100.8(3) . . ?
C12 P1 Cu1 114.34(18) . . ?
C24' P1 Cu1 111.6(3) . . ?
C18 P1 Cu1 118.64(19) . . ?
C24 P1 Cu1 110.3(3) . . ?
C17 C12 C13 118.2(6) . . ?
C17 C12 P1 116.7(4) . . ?
C13 C12 P1 125.1(5) . . ?
C14 C13 C12 120.1(7) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.6(7) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.1(7) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.4(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 121.6(6) . . ?
C12 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C23 C18 C19 119.3(5) . . ?
C23 C18 P1 120.3(4) . . ?
C19 C18 P1 120.2(4) . . ?
C18 C19 C20 120.0(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.9(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 118.8(6) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C21 C22 C23 120.4(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 120.5(6) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C29 120.0 . . ?
C25 C24 P1 120.3(4) . . ?
C29 C24 P1 119.5(4) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C25' C24' C29' 120.0 . . ?
C25' C24' P1 122.9(5) . . ?
C29' C24' P1 116.4(5) . . ?
C26' C25' C24' 120.0 . . ?
C26' C25' H25' 120.0 . . ?
C24' C25' H25' 120.0 . . ?
C27' C26' C25' 120.0 . . ?
C27' C26' H26' 120.0 . . ?
C25' C26' H26' 120.0 . . ?
C26' C27' C28' 120.0 . . ?
C26' C27' H27' 120.0 . . ?
C28' C27' H27' 120.0 . . ?
C29' C28' C27' 120.0 . . ?
C29' C28' H28' 120.0 . . ?
C27' C28' H28' 120.0 . . ?
C28' C29' C24' 120.0 . . ?
C28' C29' H29' 120.0 . . ?
C24' C29' H29' 120.0 . . ?
C36 P2 C30 104.5(2) . . ?
C36 P2 C42 102.9(2) . . ?
C30 P2 C42 103.1(2) . . ?
C36 P2 Cu1 118.88(18) . . ?
C30 P2 Cu1 110.33(18) . . ?
C42 P2 Cu1 115.46(18) . . ?
C35 C30 C31 119.6(5) . . ?
C35 C30 P2 124.3(4) . . ?
C31 C30 P2 116.1(4) . . ?
C32 C31 C30 119.9(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.5(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.8(6) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.1(6) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 120.1(5) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C41 118.0(5) . . ?
C37 C36 P2 118.0(4) . . ?
C41 C36 P2 124.0(4) . . ?
C36 C37 C38 121.4(6) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C39 C38 C37 120.5(7) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 118.3(6) . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C39 C40 C41 121.2(6) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C36 C41 C40 120.5(6) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C47 C42 C43 118.8(5) . . ?
C47 C42 P2 123.9(4) . . ?
C43 C42 P2 117.2(4) . . ?
C44 C43 C42 121.2(6) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 120.1(6) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 118.9(6) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 C47 121.4(6) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C42 C47 C46 119.6(5) . . ?
C42 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?

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
N11 Cu1 N1 C5 -1.6(3) . . . . ?
P1 Cu1 N1 C5 104.8(3) . . . . ?
P2 Cu1 N1 C5 -114.3(3) . . . . ?
N11 Cu1 N1 N2 -175.8(6) . . . . ?
P1 Cu1 N1 N2 -69.4(6) . . . . ?
P2 Cu1 N1 N2 71.5(6) . . . . ?
C5 N1 N2 N3 -0.8(5) . . . . ?
Cu1 N1 N2 N3 173.7(4) . . . . ?
N1 N2 N3 N4 0.6(6) . . . . ?
N2 N3 N4 C5 -0.2(6) . . . . ?
N3 N4 C5 N1 -0.4(6) . . . . ?
N3 N4 C5 C6 179.8(5) . . . . ?
N2 N1 C5 N4 0.7(6) . . . . ?
Cu1 N1 C5 N4 -175.5(4) . . . . ?
N2 N1 C5 C6 -179.4(4) . . . . ?
Cu1 N1 C5 C6 4.4(6) . . . . ?
N4 C5 C6 N11 174.3(5) . . . . ?
N1 C5 C6 N11 -5.6(7) . . . . ?
N4 C5 C6 C7 -5.4(9) . . . . ?
N1 C5 C6 C7 174.8(5) . . . . ?
N11 C6 C7 C8 1.8(9) . . . . ?
C5 C6 C7 C8 -178.6(5) . . . . ?
C6 C7 C8 C9 -1.6(9) . . . . ?
C7 C8 C9 C10 -0.3(10) . . . . ?
C8 C9 C10 N11 2.2(10) . . . . ?
C9 C10 N11 C6 -2.1(8) . . . . ?
C9 C10 N11 Cu1 173.9(4) . . . . ?
C7 C6 N11 C10 0.1(8) . . . . ?
C5 C6 N11 C10 -179.6(5) . . . . ?
C7 C6 N11 Cu1 -176.5(4) . . . . ?
C5 C6 N11 Cu1 3.8(6) . . . . ?
N1 Cu1 N11 C10 -177.4(5) . . . . ?
P1 Cu1 N11 C10 66.5(5) . . . . ?
P2 Cu1 N11 C10 -73.1(5) . . . . ?
N1 Cu1 N11 C6 -1.3(4) . . . . ?
P1 Cu1 N11 C6 -117.4(3) . . . . ?
P2 Cu1 N11 C6 103.0(3) . . . . ?
N1 Cu1 P1 C12 117.3(2) . . . . ?
N11 Cu1 P1 C12 -154.2(2) . . . . ?
P2 Cu1 P1 C12 -17.9(2) . . . . ?
N1 Cu1 P1 C24' -126.2(3) . . . . ?
N11 Cu1 P1 C24' -37.7(3) . . . . ?
P2 Cu1 P1 C24' 98.6(3) . . . . ?
N1 Cu1 P1 C18 -0.5(3) . . . . ?
N11 Cu1 P1 C18 88.0(2) . . . . ?
P2 Cu1 P1 C18 -135.6(2) . . . . ?
N1 Cu1 P1 C24 -115.9(3) . . . . ?
N11 Cu1 P1 C24 -27.5(3) . . . . ?
P2 Cu1 P1 C24 108.9(3) . . . . ?
C24' P1 C12 C17 -168.5(5) . . . . ?
C18 P1 C12 C17 80.8(5) . . . . ?
C24 P1 C12 C17 -173.2(5) . . . . ?
Cu1 P1 C12 C17 -47.2(5) . . . . ?
C24' P1 C12 C13 14.9(6) . . . . ?
C18 P1 C12 C13 -95.8(6) . . . . ?
C24 P1 C12 C13 10.2(6) . . . . ?
Cu1 P1 C12 C13 136.2(5) . . . . ?
C17 C12 C13 C14 -0.1(10) . . . . ?
P1 C12 C13 C14 176.4(6) . . . . ?
C12 C13 C14 C15 0.7(12) . . . . ?
C13 C14 C15 C16 -0.7(12) . . . . ?
C14 C15 C16 C17 0.1(11) . . . . ?
C13 C12 C17 C16 -0.5(9) . . . . ?
P1 C12 C17 C16 -177.3(5) . . . . ?
C15 C16 C17 C12 0.5(10) . . . . ?
C12 P1 C18 C23 55.6(6) . . . . ?
C24' P1 C18 C23 -51.6(6) . . . . ?
C24 P1 C18 C23 -58.9(6) . . . . ?
Cu1 P1 C18 C23 -179.3(4) . . . . ?
C12 P1 C18 C19 -120.8(5) . . . . ?
C24' P1 C18 C19 132.0(5) . . . . ?
C24 P1 C18 C19 124.7(5) . . . . ?
Cu1 P1 C18 C19 4.3(5) . . . . ?
C23 C18 C19 C20 -1.5(9) . . . . ?
P1 C18 C19 C20 174.9(4) . . . . ?
C18 C19 C20 C21 1.6(9) . . . . ?
C19 C20 C21 C22 -0.7(10) . . . . ?
C20 C21 C22 C23 -0.3(11) . . . . ?
C19 C18 C23 C22 0.6(10) . . . . ?
P1 C18 C23 C22 -175.8(6) . . . . ?
C21 C22 C23 C18 0.3(11) . . . . ?
C12 P1 C24 C25 57.2(5) . . . . ?
C24' P1 C24 C25 28(3) . . . . ?
C18 P1 C24 C25 162.7(5) . . . . ?
Cu1 P1 C24 C25 -71.1(5) . . . . ?
C12 P1 C24 C29 -128.2(5) . . . . ?
C24' P1 C24 C29 -157(3) . . . . ?
C18 P1 C24 C29 -22.7(5) . . . . ?
Cu1 P1 C24 C29 103.5(4) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
P1 C24 C25 C26 174.6(6) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
P1 C24 C29 C28 -174.6(6) . . . . ?
C12 P1 C24' C25' 42.6(6) . . . . ?
C18 P1 C24' C25' 147.8(5) . . . . ?
C24 P1 C24' C25' -165(3) . . . . ?
Cu1 P1 C24' C25' -80.5(6) . . . . ?
C12 P1 C24' C29' -146.9(5) . . . . ?
C18 P1 C24' C29' -41.7(6) . . . . ?
C24 P1 C24' C29' 6(3) . . . . ?
Cu1 P1 C24' C29' 90.0(5) . . . . ?
C29' C24' C25' C26' 0.0 . . . . ?
P1 C24' C25' C26' 170.2(7) . . . . ?
C24' C25' C26' C27' 0.0 . . . . ?
C25' C26' C27' C28' 0.0 . . . . ?
C26' C27' C28' C29' 0.0 . . . . ?
C27' C28' C29' C24' 0.0 . . . . ?
C25' C24' C29' C28' 0.0 . . . . ?
P1 C24' C29' C28' -170.8(7) . . . . ?
N1 Cu1 P2 C36 165.7(2) . . . . ?
N11 Cu1 P2 C36 79.3(2) . . . . ?
P1 Cu1 P2 C36 -55.0(2) . . . . ?
N1 Cu1 P2 C30 -73.7(2) . . . . ?
N11 Cu1 P2 C30 -160.0(2) . . . . ?
P1 Cu1 P2 C30 65.7(2) . . . . ?
N1 Cu1 P2 C42 42.7(2) . . . . ?
N11 Cu1 P2 C42 -43.7(2) . . . . ?
P1 Cu1 P2 C42 -177.99(18) . . . . ?
C36 P2 C30 C35 -1.0(6) . . . . ?
C42 P2 C30 C35 106.2(5) . . . . ?
Cu1 P2 C30 C35 -129.9(5) . . . . ?
C36 P2 C30 C31 176.2(4) . . . . ?
C42 P2 C30 C31 -76.6(5) . . . . ?
Cu1 P2 C30 C31 47.2(5) . . . . ?
C35 C30 C31 C32 -1.5(9) . . . . ?
P2 C30 C31 C32 -178.9(5) . . . . ?
C30 C31 C32 C33 2.1(10) . . . . ?
C31 C32 C33 C34 -1.2(10) . . . . ?
C32 C33 C34 C35 -0.3(10) . . . . ?
C31 C30 C35 C34 0.1(9) . . . . ?
P2 C30 C35 C34 177.2(5) . . . . ?
C33 C34 C35 C30 0.8(9) . . . . ?
C30 P2 C36 C37 -100.5(6) . . . . ?
C42 P2 C36 C37 152.1(6) . . . . ?
Cu1 P2 C36 C37 23.1(6) . . . . ?
C30 P2 C36 C41 79.8(5) . . . . ?
C42 P2 C36 C41 -27.6(5) . . . . ?
Cu1 P2 C36 C41 -156.7(4) . . . . ?
C41 C36 C37 C38 1.2(12) . . . . ?
P2 C36 C37 C38 -178.6(7) . . . . ?
C36 C37 C38 C39 0.3(14) . . . . ?
C37 C38 C39 C40 -1.8(13) . . . . ?
C38 C39 C40 C41 1.7(11) . . . . ?
C37 C36 C41 C40 -1.2(9) . . . . ?
P2 C36 C41 C40 178.6(4) . . . . ?
C39 C40 C41 C36 -0.3(9) . . . . ?
C36 P2 C42 C47 94.3(5) . . . . ?
C30 P2 C42 C47 -14.2(5) . . . . ?
Cu1 P2 C42 C47 -134.5(4) . . . . ?
C36 P2 C42 C43 -84.0(4) . . . . ?
C30 P2 C42 C43 167.5(4) . . . . ?
Cu1 P2 C42 C43 47.1(4) . . . . ?
C47 C42 C43 C44 -1.8(8) . . . . ?
P2 C42 C43 C44 176.6(4) . . . . ?
C42 C43 C44 C45 2.4(9) . . . . ?
C43 C44 C45 C46 -1.6(9) . . . . ?
C44 C45 C46 C47 0.4(9) . . . . ?
C43 C42 C47 C46 0.6(8) . . . . ?
P2 C42 C47 C46 -177.7(4) . . . . ?
C45 C46 C47 C42 0.1(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19 N1 0.95 2.60 3.507(7) 159.3 .
C15 H15 N4 0.95 2.50 3.397(9) 157.1 4_675

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_sb337_hy_compound_(2a+2b)
_audit_block_doi                 10.5517/cczyng0
_database_code_depnum_ccdc_archive 'CCDC 922233'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C3CC42280A 2013
_audit_update_record             
;
2013-01-29 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
#TrackingRef 'chem_comm_2013_1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H65 Cu2 N10 O2 P4, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C86 H69 Cl4 Cu2 F6 N10 O2 P5'
_chemical_formula_weight         1812.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.294(1)
_cell_length_b                   13.170(1)
_cell_length_c                   14.471(1)
_cell_angle_alpha                71.00(1)
_cell_angle_beta                 85.67(1)
_cell_angle_gamma                69.54(1)
_cell_volume                     2073.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    173
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       blocks
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             926
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7847
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
dx = 35 mm, 70 sec./deg., 2 deg., 8 sets, 367 frames
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42424
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9464
_reflns_number_gt                8104
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Collect
_computing_cell_refinement       EVALCCD
_computing_data_reduction        EVALCCD
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
H(46) disordered (s.o.f.= 0.50): (LLH)+Cu2 PF6 2 CH2Cl2
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0790P)²+6.5647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9464
_refine_ls_number_parameters     523
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1615
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75202(3) 0.49285(3) 0.18907(3) 0.01672(11) Uani 1 1 d . . .
P1 P 0.60039(6) 0.64131(6) 0.11472(5) 0.01571(16) Uani 1 1 d . . .
P2 P 0.83622(6) 0.51056(7) 0.31259(6) 0.01882(17) Uani 1 1 d . . .
O1 O 0.58088(18) 0.63487(19) 0.31462(15) 0.0195(4) Uani 1 1 d . . .
C1 C 0.5886(2) 0.7584(3) 0.1579(2) 0.0184(6) Uani 1 1 d . . .
C2 C 0.5917(3) 0.8623(3) 0.0979(2) 0.0257(7) Uani 1 1 d . . .
H2 H 0.5899 0.8789 0.0289 0.031 Uiso 1 1 calc R . .
C3 C 0.5975(4) 0.9427(3) 0.1372(3) 0.0336(8) Uani 1 1 d . . .
H3 H 0.5996 1.0144 0.0953 0.040 Uiso 1 1 calc R . .
C4 C 0.6003(4) 0.9193(3) 0.2364(3) 0.0346(8) Uani 1 1 d . . .
H4 H 0.6052 0.9749 0.2629 0.041 Uiso 1 1 calc R . .
C5 C 0.5962(3) 0.8171(3) 0.2982(2) 0.0260(7) Uani 1 1 d . . .
H5 H 0.5978 0.8013 0.3671 0.031 Uiso 1 1 calc R . .
C6 C 0.5899(2) 0.7379(3) 0.2585(2) 0.0194(6) Uani 1 1 d . . .
C7 C 0.4579(3) 0.6299(3) 0.1274(2) 0.0202(6) Uani 1 1 d . . .
C8 C 0.4457(3) 0.5310(3) 0.1264(3) 0.0273(7) Uani 1 1 d . . .
H8 H 0.5125 0.4680 0.1240 0.033 Uiso 1 1 calc R . .
C9 C 0.3367(3) 0.5222(3) 0.1288(3) 0.0317(8) Uani 1 1 d . . .
H9 H 0.3287 0.4536 0.1273 0.038 Uiso 1 1 calc R . .
C10 C 0.2406(3) 0.6118(4) 0.1331(3) 0.0323(8) Uani 1 1 d . . .
H10 H 0.1658 0.6056 0.1350 0.039 Uiso 1 1 calc R . .
C11 C 0.2522(3) 0.7108(4) 0.1349(4) 0.0477(12) Uani 1 1 d . . .
H11 H 0.1852 0.7732 0.1381 0.057 Uiso 1 1 calc R . .
C12 C 0.3603(3) 0.7203(4) 0.1318(3) 0.0394(10) Uani 1 1 d . . .
H12 H 0.3678 0.7893 0.1328 0.047 Uiso 1 1 calc R . .
C13 C 0.6083(3) 0.7008(3) -0.0157(2) 0.0188(6) Uani 1 1 d . . .
C14 C 0.7151(3) 0.7038(3) -0.0508(2) 0.0237(6) Uani 1 1 d . . .
H14 H 0.7802 0.6747 -0.0065 0.028 Uiso 1 1 calc R . .
C15 C 0.7281(3) 0.7485(3) -0.1492(3) 0.0299(7) Uani 1 1 d . . .
H15 H 0.8015 0.7514 -0.1727 0.036 Uiso 1 1 calc R . .
C16 C 0.6342(4) 0.7889(3) -0.2136(2) 0.0322(8) Uani 1 1 d . . .
H16 H 0.6429 0.8199 -0.2817 0.039 Uiso 1 1 calc R . .
C17 C 0.5288(3) 0.7848(3) -0.1801(2) 0.0297(7) Uani 1 1 d . . .
H17 H 0.4646 0.8121 -0.2251 0.036 Uiso 1 1 calc R . .
C18 C 0.5147(3) 0.7413(3) -0.0817(2) 0.0229(6) Uani 1 1 d . . .
H18 H 0.4408 0.7390 -0.0589 0.027 Uiso 1 1 calc R . .
C19 C 0.7502(3) 0.5174(3) 0.4195(2) 0.0198(6) Uani 1 1 d . . .
C20 C 0.7970(3) 0.4591(3) 0.5137(2) 0.0262(7) Uani 1 1 d . . .
H20 H 0.8768 0.4127 0.5237 0.031 Uiso 1 1 calc R . .
C21 C 0.7305(3) 0.4668(3) 0.5926(2) 0.0315(8) Uani 1 1 d . . .
H21 H 0.7640 0.4259 0.6570 0.038 Uiso 1 1 calc R . .
C22 C 0.6155(3) 0.5335(4) 0.5791(3) 0.0368(9) Uani 1 1 d . . .
H22 H 0.5694 0.5393 0.6341 0.044 Uiso 1 1 calc R . .
C23 C 0.5663(3) 0.5927(3) 0.4858(3) 0.0310(8) Uani 1 1 d . . .
H23 H 0.4864 0.6392 0.4762 0.037 Uiso 1 1 calc R . .
C24 C 0.6337(3) 0.5834(3) 0.4073(2) 0.0203(6) Uani 1 1 d . . .
C25 C 0.9660(3) 0.3880(3) 0.3617(2) 0.0246(7) Uani 1 1 d . . .
C26 C 0.9564(3) 0.2814(3) 0.3952(3) 0.0311(8) Uani 1 1 d . . .
H26 H 0.8819 0.2745 0.3971 0.037 Uiso 1 1 calc R . .
C27 C 1.0534(3) 0.1844(4) 0.4260(3) 0.0378(9) Uani 1 1 d . . .
H27 H 1.0458 0.1111 0.4483 0.045 Uiso 1 1 calc R . .
C28 C 1.1611(3) 0.1942(4) 0.4244(3) 0.0402(10) Uani 1 1 d . . .
H28 H 1.2281 0.1275 0.4459 0.048 Uiso 1 1 calc R . .
C29 C 1.1718(3) 0.2991(4) 0.3920(3) 0.0380(9) Uani 1 1 d . . .
H29 H 1.2465 0.3055 0.3913 0.046 Uiso 1 1 calc R . .
C30 C 1.0747(3) 0.3967(3) 0.3599(3) 0.0298(7) Uani 1 1 d . . .
H30 H 1.0830 0.4698 0.3367 0.036 Uiso 1 1 calc R . .
C31 C 0.8828(3) 0.6321(3) 0.2866(2) 0.0216(6) Uani 1 1 d . . .
C32 C 0.9010(3) 0.6846(3) 0.1911(2) 0.0284(7) Uani 1 1 d . . .
H32 H 0.8869 0.6579 0.1413 0.034 Uiso 1 1 calc R . .
C33 C 0.9395(3) 0.7753(4) 0.1671(3) 0.0361(8) Uani 1 1 d . . .
H33 H 0.9521 0.8112 0.1008 0.043 Uiso 1 1 calc R . .
C34 C 0.9597(3) 0.8144(3) 0.2389(3) 0.0319(8) Uani 1 1 d . . .
H34 H 0.9878 0.8765 0.2224 0.038 Uiso 1 1 calc R . .
C35 C 0.9397(3) 0.7641(3) 0.3343(3) 0.0315(8) Uani 1 1 d . . .
H35 H 0.9525 0.7922 0.3837 0.038 Uiso 1 1 calc R . .
C36 C 0.9012(3) 0.6729(3) 0.3587(3) 0.0274(7) Uani 1 1 d . . .
H36 H 0.8872 0.6380 0.4249 0.033 Uiso 1 1 calc R . .
N37 N 0.7403(2) 0.3329(2) 0.24185(19) 0.0186(5) Uani 1 1 d . . .
C38 C 0.6784(3) 0.2962(3) 0.3161(2) 0.0247(7) Uani 1 1 d . . .
H38 H 0.6221 0.3511 0.3403 0.030 Uiso 1 1 calc R . .
C39 C 0.6919(3) 0.1837(3) 0.3592(3) 0.0317(8) Uani 1 1 d . . .
H39 H 0.6473 0.1607 0.4133 0.038 Uiso 1 1 calc R . .
C40 C 0.7709(3) 0.1042(3) 0.3231(3) 0.0347(8) Uani 1 1 d . . .
H40 H 0.7812 0.0253 0.3512 0.042 Uiso 1 1 calc R . .
C41 C 0.8349(3) 0.1407(3) 0.2455(3) 0.0313(8) Uani 1 1 d . . .
H41 H 0.8899 0.0877 0.2187 0.038 Uiso 1 1 calc R . .
C42 C 0.8177(3) 0.2550(3) 0.2079(2) 0.0203(6) Uani 1 1 d . . .
C43 C 0.8870(3) 0.3012(3) 0.1322(2) 0.0195(6) Uani 1 1 d . . .
N44 N 0.9654(2) 0.2444(3) 0.0817(2) 0.0275(6) Uani 1 1 d . . .
N45 N 1.0096(2) 0.3196(3) 0.0255(2) 0.0287(6) Uani 1 1 d . . .
N46 N 0.9588(2) 0.4165(3) 0.04221(19) 0.0227(5) Uani 1 1 d D . .
H46 H 0.984(7) 0.474(5) 0.019(6) 0.027 Uiso 0.50 1 d PD . .
N47 N 0.8803(2) 0.4085(2) 0.10932(18) 0.0177(5) Uani 1 1 d . . .
P3 P 0.5000 0.0000 0.5000 0.0150(2) Uani 1 2 d S . .
F1 F 0.60152(16) -0.01717(18) 0.42643(14) 0.0269(4) Uani 1 1 d . . .
F2 F 0.45346(17) 0.13321(16) 0.44415(15) 0.0279(4) Uani 1 1 d . . .
F3 F 0.41855(16) -0.01829(18) 0.43110(14) 0.0268(4) Uani 1 1 d . . .
C1C C 0.2745(7) -0.0849(8) 0.2952(5) 0.113(3) Uani 1 1 d DU . .
H1C1 H 0.3067 -0.0363 0.3162 0.135 Uiso 1 1 calc R . .
H1C2 H 0.3398 -0.1415 0.2746 0.135 Uiso 1 1 calc R . .
Cl1 Cl 0.1806(2) -0.0024(2) 0.1991(2) 0.1170(8) Uani 1 1 d DU . .
Cl2 Cl 0.2127(4) -0.1550(4) 0.3913(3) 0.196(2) Uani 1 1 d DU . .


_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 N37 2.046(3) . ?
Cu1 N47 2.095(2) . ?
Cu1 P1 2.2002(9) . ?
Cu1 P2 2.2451(8) . ?
P1 C7 1.801(3) . ?
P1 C13 1.802(3) . ?
P1 C1 1.802(3) . ?
P2 C31 1.802(3) . ?
P2 C25 1.812(3) . ?
P2 C19 1.816(3) . ?
O1 C6 1.374(4) . ?
O1 C24 1.382(4) . ?
C1 C2 1.374(5) . ?
C1 C6 1.392(4) . ?
C2 C3 1.378(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.366(5) . ?
C7 C12 1.379(5) . ?
C8 C9 1.382(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.361(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.381(4) . ?
C13 C18 1.388(4) . ?
C14 C15 1.372(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.361(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.380(4) . ?
C19 C20 1.381(4) . ?
C20 C21 1.364(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.367(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(4) . ?
C23 H23 0.9500 . ?
C25 C26 1.372(5) . ?
C25 C30 1.378(5) . ?
C26 C27 1.377(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.357(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.370(5) . ?
C31 C36 1.384(4) . ?
C32 C33 1.368(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N37 C38 1.328(4) . ?
N37 C42 1.333(4) . ?
C38 C39 1.362(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.367(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.443(4) . ?
C43 N47 1.316(4) . ?
C43 N44 1.329(4) . ?
N44 N45 1.312(4) . ?
N45 N46 1.303(4) . ?
N46 N47 1.323(3) . ?
N46 H46 0.87(2) . ?
P3 F1 1.5815(18) 2_656 ?
P3 F1 1.5815(18) . ?
P3 F2 1.5822(19) 2_656 ?
P3 F2 1.5822(19) . ?
P3 F3 1.5908(18) 2_656 ?
P3 F3 1.5908(18) . ?
C1C Cl1 1.682(7) . ?
C1C Cl2 1.690(7) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?

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
N37 Cu1 N47 79.99(10) . . ?
N37 Cu1 P1 120.27(7) . . ?
N47 Cu1 P1 121.09(7) . . ?
N37 Cu1 P2 104.83(8) . . ?
N47 Cu1 P2 109.56(7) . . ?
P1 Cu1 P2 115.43(3) . . ?
C7 P1 C13 102.97(14) . . ?
C7 P1 C1 104.69(14) . . ?
C13 P1 C1 103.11(14) . . ?
C7 P1 Cu1 119.65(11) . . ?
C13 P1 Cu1 115.70(10) . . ?
C1 P1 Cu1 109.00(10) . . ?
C31 P2 C25 104.44(15) . . ?
C31 P2 C19 102.80(14) . . ?
C25 P2 C19 103.16(15) . . ?
C31 P2 Cu1 117.52(11) . . ?
C25 P2 Cu1 111.32(11) . . ?
C19 P2 Cu1 115.98(10) . . ?
C6 O1 C24 118.7(2) . . ?
C2 C1 C6 118.1(3) . . ?
C2 C1 P1 123.5(2) . . ?
C6 C1 P1 118.0(2) . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 O1 122.6(3) . . ?
C5 C6 C1 121.9(3) . . ?
O1 C6 C1 115.5(3) . . ?
C8 C7 C12 119.2(3) . . ?
C8 C7 P1 118.8(2) . . ?
C12 C7 P1 121.9(3) . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.1(4) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 P1 117.1(2) . . ?
C18 C13 P1 124.0(3) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C24 C19 C20 118.1(3) . . ?
C24 C19 P2 119.5(2) . . ?
C20 C19 P2 122.4(2) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C19 121.4(3) . . ?
C23 C24 O1 118.5(3) . . ?
C19 C24 O1 120.0(3) . . ?
C26 C25 C30 118.9(3) . . ?
C26 C25 P2 118.3(3) . . ?
C30 C25 P2 122.7(3) . . ?
C25 C26 C27 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.0(4) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C36 119.5(3) . . ?
C32 C31 P2 117.8(2) . . ?
C36 C31 P2 122.7(3) . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.9(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C38 N37 C42 117.6(3) . . ?
C38 N37 Cu1 126.6(2) . . ?
C42 N37 Cu1 114.8(2) . . ?
N37 C38 C39 123.1(3) . . ?
N37 C38 H38 118.4 . . ?
C39 C38 H38 118.4 . . ?
C38 C39 C40 118.9(3) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C41 118.9(3) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C42 C41 C40 118.5(3) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
N37 C42 C41 123.0(3) . . ?
N37 C42 C43 113.9(3) . . ?
C41 C42 C43 123.0(3) . . ?
N47 C43 N44 112.5(3) . . ?
N47 C43 C42 120.8(3) . . ?
N44 C43 C42 126.6(3) . . ?
N45 N44 C43 104.7(3) . . ?
N46 N45 N44 108.5(3) . . ?
N45 N46 N47 111.3(3) . . ?
N45 N46 H46 123(6) . . ?
N47 N46 H46 125(6) . . ?
C43 N47 N46 102.9(2) . . ?
C43 N47 Cu1 110.16(19) . . ?
N46 N47 Cu1 146.9(2) . . ?
F1 P3 F1 180.00(11) 2_656 . ?
F1 P3 F2 90.42(11) 2_656 2_656 ?
F1 P3 F2 89.58(11) . 2_656 ?
F1 P3 F2 89.58(11) 2_656 . ?
F1 P3 F2 90.42(11) . . ?
F2 P3 F2 180.00(15) 2_656 . ?
F1 P3 F3 90.37(10) 2_656 2_656 ?
F1 P3 F3 89.63(10) . 2_656 ?
F2 P3 F3 90.27(10) 2_656 2_656 ?
F2 P3 F3 89.73(10) . 2_656 ?
F1 P3 F3 89.63(10) 2_656 . ?
F1 P3 F3 90.37(10) . . ?
F2 P3 F3 89.73(10) 2_656 . ?
F2 P3 F3 90.27(10) . . ?
F3 P3 F3 180.000(1) 2_656 . ?
Cl1 C1C Cl2 112.9(4) . . ?
Cl1 C1C H1C1 109.0 . . ?
Cl2 C1C H1C1 109.0 . . ?
Cl1 C1C H1C2 109.0 . . ?
Cl2 C1C H1C2 109.0 . . ?
H1C1 C1C H1C2 107.8 . . ?

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
N37 Cu1 P1 C7 15.93(15) . . . . ?
N47 Cu1 P1 C7 112.64(14) . . . . ?
P2 Cu1 P1 C7 -111.35(12) . . . . ?
N37 Cu1 P1 C13 -108.17(14) . . . . ?
N47 Cu1 P1 C13 -11.46(14) . . . . ?
P2 Cu1 P1 C13 124.55(11) . . . . ?
N37 Cu1 P1 C1 136.23(14) . . . . ?
N47 Cu1 P1 C1 -127.05(14) . . . . ?
P2 Cu1 P1 C1 8.96(12) . . . . ?
N37 Cu1 P2 C31 170.03(13) . . . . ?
N47 Cu1 P2 C31 85.59(14) . . . . ?
P1 Cu1 P2 C31 -55.28(12) . . . . ?
N37 Cu1 P2 C25 49.69(15) . . . . ?
N47 Cu1 P2 C25 -34.76(15) . . . . ?
P1 Cu1 P2 C25 -175.62(13) . . . . ?
N37 Cu1 P2 C19 -67.84(14) . . . . ?
N47 Cu1 P2 C19 -152.29(14) . . . . ?
P1 Cu1 P2 C19 66.85(12) . . . . ?
C7 P1 C1 C2 -110.2(3) . . . . ?
C13 P1 C1 C2 -2.7(3) . . . . ?
Cu1 P1 C1 C2 120.7(3) . . . . ?
C7 P1 C1 C6 77.5(3) . . . . ?
C13 P1 C1 C6 -175.0(2) . . . . ?
Cu1 P1 C1 C6 -51.6(3) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
P1 C1 C2 C3 -171.5(3) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 O1 -177.4(3) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C24 O1 C6 C5 -32.0(4) . . . . ?
C24 O1 C6 C1 149.8(3) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
P1 C1 C6 C5 171.5(2) . . . . ?
C2 C1 C6 O1 177.0(3) . . . . ?
P1 C1 C6 O1 -10.3(4) . . . . ?
C13 P1 C7 C8 90.2(3) . . . . ?
C1 P1 C7 C8 -162.2(3) . . . . ?
Cu1 P1 C7 C8 -39.8(3) . . . . ?
C13 P1 C7 C12 -85.6(3) . . . . ?
C1 P1 C7 C12 21.9(3) . . . . ?
Cu1 P1 C7 C12 144.4(3) . . . . ?
C12 C7 C8 C9 0.7(5) . . . . ?
P1 C7 C8 C9 -175.3(3) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C10 C11 C12 C7 -0.2(7) . . . . ?
C8 C7 C12 C11 -0.2(6) . . . . ?
P1 C7 C12 C11 175.6(4) . . . . ?
C7 P1 C13 C14 -170.2(3) . . . . ?
C1 P1 C13 C14 81.0(3) . . . . ?
Cu1 P1 C13 C14 -37.8(3) . . . . ?
C7 P1 C13 C18 8.6(3) . . . . ?
C1 P1 C13 C18 -100.1(3) . . . . ?
Cu1 P1 C13 C18 141.1(2) . . . . ?
C18 C13 C14 C15 1.5(5) . . . . ?
P1 C13 C14 C15 -179.6(3) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C13 -0.3(5) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
P1 C13 C18 C17 -179.7(3) . . . . ?
C31 P2 C19 C24 86.8(3) . . . . ?
C25 P2 C19 C24 -164.8(3) . . . . ?
Cu1 P2 C19 C24 -42.8(3) . . . . ?
C31 P2 C19 C20 -92.9(3) . . . . ?
C25 P2 C19 C20 15.5(3) . . . . ?
Cu1 P2 C19 C20 137.5(3) . . . . ?
C24 C19 C20 C21 -0.5(5) . . . . ?
P2 C19 C20 C21 179.3(3) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
C22 C23 C24 C19 -0.8(6) . . . . ?
C22 C23 C24 O1 174.4(3) . . . . ?
C20 C19 C24 C23 1.0(5) . . . . ?
P2 C19 C24 C23 -178.8(3) . . . . ?
C20 C19 C24 O1 -174.1(3) . . . . ?
P2 C19 C24 O1 6.1(4) . . . . ?
C6 O1 C24 C23 101.0(4) . . . . ?
C6 O1 C24 C19 -83.7(4) . . . . ?
C31 P2 C25 C26 175.6(3) . . . . ?
C19 P2 C25 C26 68.4(3) . . . . ?
Cu1 P2 C25 C26 -56.6(3) . . . . ?
C31 P2 C25 C30 -9.5(3) . . . . ?
C19 P2 C25 C30 -116.7(3) . . . . ?
Cu1 P2 C25 C30 118.3(3) . . . . ?
C30 C25 C26 C27 -0.3(5) . . . . ?
P2 C25 C26 C27 174.7(3) . . . . ?
C25 C26 C27 C28 0.7(6) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C27 C28 C29 C30 -0.3(6) . . . . ?
C26 C25 C30 C29 -0.3(5) . . . . ?
P2 C25 C30 C29 -175.2(3) . . . . ?
C28 C29 C30 C25 0.7(6) . . . . ?
C25 P2 C31 C32 102.5(3) . . . . ?
C19 P2 C31 C32 -150.0(3) . . . . ?
Cu1 P2 C31 C32 -21.3(3) . . . . ?
C25 P2 C31 C36 -77.0(3) . . . . ?
C19 P2 C31 C36 30.4(3) . . . . ?
Cu1 P2 C31 C36 159.1(2) . . . . ?
C36 C31 C32 C33 1.3(5) . . . . ?
P2 C31 C32 C33 -178.2(3) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C32 C33 C34 C35 -1.1(6) . . . . ?
C33 C34 C35 C36 1.2(6) . . . . ?
C34 C35 C36 C31 0.0(5) . . . . ?
C32 C31 C36 C35 -1.3(5) . . . . ?
P2 C31 C36 C35 178.2(3) . . . . ?
N47 Cu1 N37 C38 171.6(3) . . . . ?
P1 Cu1 N37 C38 -68.1(3) . . . . ?
P2 Cu1 N37 C38 63.8(3) . . . . ?
N47 Cu1 N37 C42 3.4(2) . . . . ?
P1 Cu1 N37 C42 123.7(2) . . . . ?
P2 Cu1 N37 C42 -104.3(2) . . . . ?
C42 N37 C38 C39 1.0(5) . . . . ?
Cu1 N37 C38 C39 -166.9(3) . . . . ?
N37 C38 C39 C40 -1.7(5) . . . . ?
C38 C39 C40 C41 0.9(6) . . . . ?
C39 C40 C41 C42 0.5(6) . . . . ?
C38 N37 C42 C41 0.5(5) . . . . ?
Cu1 N37 C42 C41 169.8(3) . . . . ?
C38 N37 C42 C43 -175.7(3) . . . . ?
Cu1 N37 C42 C43 -6.4(3) . . . . ?
C40 C41 C42 N37 -1.2(5) . . . . ?
C40 C41 C42 C43 174.7(3) . . . . ?
N37 C42 C43 N47 7.3(4) . . . . ?
C41 C42 C43 N47 -168.9(3) . . . . ?
N37 C42 C43 N44 -175.8(3) . . . . ?
C41 C42 C43 N44 8.0(5) . . . . ?
N47 C43 N44 N45 0.2(4) . . . . ?
C42 C43 N44 N45 -176.8(3) . . . . ?
C43 N44 N45 N46 -0.1(4) . . . . ?
N44 N45 N46 N47 -0.1(4) . . . . ?
N44 C43 N47 N46 -0.3(3) . . . . ?
C42 C43 N47 N46 177.0(3) . . . . ?
N44 C43 N47 Cu1 178.5(2) . . . . ?
C42 C43 N47 Cu1 -4.2(4) . . . . ?
N45 N46 N47 C43 0.2(3) . . . . ?
N45 N46 N47 Cu1 -177.7(3) . . . . ?
N37 Cu1 N47 C43 0.5(2) . . . . ?
P1 Cu1 N47 C43 -118.96(19) . . . . ?
P2 Cu1 N47 C43 102.8(2) . . . . ?
N37 Cu1 N47 N46 178.3(4) . . . . ?
P1 Cu1 N47 N46 58.8(4) . . . . ?
P2 Cu1 N47 N46 -79.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N46 H46 N46 0.87(2) 1.78(2) 2.641(6) 171(9) 2_765
N46 H46 N45 0.87(2) 2.61(4) 3.444(4) 160(8) 2_765
C1C H1C1 F3 0.99 2.35 3.241(7) 148.7 .
C4 H4 F1 0.95 2.40 3.126(4) 133.1 1_565
C14 H14 N45 0.95 2.60 3.328(4) 133.4 2_765
C16 H16 F2 0.95 2.50 3.299(4) 141.2 2_665
C28 H28 F3 0.95 2.50 3.397(4) 156.8 1_655
C32 H32 N45 0.95 2.62 3.254(4) 124.5 2_765
C39 H39 F1 0.95 2.54 3.065(4) 115.0 .
C39 H39 F2 0.95 2.52 3.291(4) 138.5 .
C40 H40 F1 0.95 2.55 3.070(4) 115.0 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.441
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.111
####################################################################### 
# 
# 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_sb330_hy_compound_2a
_audit_block_doi                 10.5517/cczynfz
_database_code_depnum_ccdc_archive 'CCDC 922232'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C3CC42280A 2013
_audit_update_record             
;
2013-01-29 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
#TrackingRef 'chem_comm_2013_1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 Cu N5 O P2'
_chemical_formula_sum            'C42 H32 Cu N5 O P2'
_chemical_formula_weight         748.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   9.0162(4)
_cell_length_b                   17.8097(12)
_cell_length_c                   22.3584(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.648(6)
_cell_angle_gamma                90.00
_cell_volume                     3590.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    718
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7510
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
dx = 45 mm, 40 sec./deg., 1 deg., 3 sets, 429 frames
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30988
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8194
_reflns_number_gt                6691
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Collect
_computing_cell_refinement       EVALCCD
_computing_data_reduction        EVALCCD
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0242P)²+3.0775P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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         8194
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.60533(2) 0.265548(13) 0.327409(10) 0.01489(6) Uani 1 1 d . . .
P1 P 0.54138(5) 0.15045(3) 0.35616(2) 0.01713(10) Uani 1 1 d . . .
P2 P 0.57607(5) 0.35444(3) 0.39776(2) 0.01397(10) Uani 1 1 d . . .
O1 O 0.63095(16) 0.21210(8) 0.46766(6) 0.0224(3) Uani 1 1 d . . .
C1 C 0.4224(2) 0.16072(11) 0.42041(8) 0.0212(4) Uani 1 1 d . . .
C2 C 0.2719(2) 0.14451(12) 0.41950(10) 0.0285(5) Uani 1 1 d . . .
H2 H 0.2292 0.1193 0.3861 0.034 Uiso 1 1 calc R . .
C3 C 0.1836(3) 0.16488(14) 0.46699(11) 0.0367(6) Uani 1 1 d . . .
H3 H 0.0803 0.1543 0.4658 0.044 Uiso 1 1 calc R . .
C4 C 0.2449(3) 0.20038(14) 0.51587(10) 0.0383(6) Uani 1 1 d . . .
H4 H 0.1841 0.2137 0.5486 0.046 Uiso 1 1 calc R . .
C5 C 0.3940(3) 0.21674(12) 0.51766(9) 0.0308(5) Uani 1 1 d . . .
H5 H 0.4366 0.2409 0.5516 0.037 Uiso 1 1 calc R . .
C6 C 0.4806(2) 0.19773(11) 0.46966(9) 0.0232(4) Uani 1 1 d . . .
C7 C 0.4295(2) 0.09251(11) 0.30684(8) 0.0197(4) Uani 1 1 d . . .
C8 C 0.3560(2) 0.12586(12) 0.25936(9) 0.0230(4) Uani 1 1 d . . .
H8 H 0.3728 0.1774 0.2507 0.028 Uiso 1 1 calc R . .
C9 C 0.2585(2) 0.08501(13) 0.22433(10) 0.0305(5) Uani 1 1 d . . .
H9 H 0.2070 0.1087 0.1922 0.037 Uiso 1 1 calc R . .
C10 C 0.2359(2) 0.01077(13) 0.23572(10) 0.0333(5) Uani 1 1 d . . .
H10 H 0.1673 -0.0171 0.2119 0.040 Uiso 1 1 calc R . .
C11 C 0.3118(3) -0.02377(13) 0.28144(12) 0.0381(6) Uani 1 1 d . . .
H11 H 0.2980 -0.0759 0.2886 0.046 Uiso 1 1 calc R . .
C12 C 0.4079(3) 0.01679(12) 0.31697(10) 0.0318(5) Uani 1 1 d . . .
H12 H 0.4598 -0.0074 0.3487 0.038 Uiso 1 1 calc R . .
C13 C 0.6884(2) 0.08694(11) 0.37878(9) 0.0248(4) Uani 1 1 d . . .
C14 C 0.7998(2) 0.07382(13) 0.33855(11) 0.0341(5) Uani 1 1 d . . .
H14 H 0.7978 0.0983 0.3008 0.041 Uiso 1 1 calc R . .
C15 C 0.9149(3) 0.02516(15) 0.35261(15) 0.0511(7) Uani 1 1 d . . .
H15 H 0.9907 0.0159 0.3244 0.061 Uiso 1 1 calc R . .
C16 C 0.9192(4) -0.00926(16) 0.40690(16) 0.0628(10) Uani 1 1 d . . .
H16 H 0.9983 -0.0425 0.4166 0.075 Uiso 1 1 calc R . .
C17 C 0.8110(4) 0.00382(16) 0.44725(14) 0.0625(9) Uani 1 1 d . . .
H17 H 0.8156 -0.0200 0.4852 0.075 Uiso 1 1 calc R . .
C18 C 0.6940(3) 0.05146(13) 0.43376(11) 0.0423(6) Uani 1 1 d . . .
H18 H 0.6180 0.0597 0.4621 0.051 Uiso 1 1 calc R . .
C19 C 0.6659(2) 0.34544(11) 0.47098(8) 0.0166(4) Uani 1 1 d . . .
C20 C 0.7243(2) 0.40617(11) 0.50184(8) 0.0193(4) Uani 1 1 d . . .
H20 H 0.7111 0.4553 0.4861 0.023 Uiso 1 1 calc R . .
C21 C 0.8014(2) 0.39701(12) 0.55507(9) 0.0236(4) Uani 1 1 d . . .
H21 H 0.8393 0.4395 0.5759 0.028 Uiso 1 1 calc R . .
C22 C 0.8231(2) 0.32604(13) 0.57779(9) 0.0285(5) Uani 1 1 d . . .
H22 H 0.8790 0.3194 0.6137 0.034 Uiso 1 1 calc R . .
C23 C 0.7644(2) 0.26465(12) 0.54875(9) 0.0278(5) Uani 1 1 d . . .
H23 H 0.7787 0.2156 0.5646 0.033 Uiso 1 1 calc R . .
C24 C 0.6847(2) 0.27486(11) 0.49651(8) 0.0201(4) Uani 1 1 d . . .
C25 C 0.38294(19) 0.36966(10) 0.41574(8) 0.0161(4) Uani 1 1 d . . .
C26 C 0.2807(2) 0.36470(11) 0.36936(9) 0.0223(4) Uani 1 1 d . . .
H26 H 0.3120 0.3506 0.3305 0.027 Uiso 1 1 calc R . .
C27 C 0.1337(2) 0.38011(13) 0.37941(10) 0.0300(5) Uani 1 1 d . . .
H27 H 0.0647 0.3791 0.3470 0.036 Uiso 1 1 calc R . .
C28 C 0.0858(2) 0.39699(13) 0.43604(10) 0.0302(5) Uani 1 1 d . . .
H28 H -0.0164 0.4062 0.4429 0.036 Uiso 1 1 calc R . .
C29 C 0.1858(2) 0.40042(12) 0.48248(9) 0.0266(5) Uani 1 1 d . . .
H29 H 0.1528 0.4117 0.5217 0.032 Uiso 1 1 calc R . .
C30 C 0.3340(2) 0.38760(11) 0.47253(9) 0.0217(4) Uani 1 1 d . . .
H30 H 0.4032 0.3911 0.5048 0.026 Uiso 1 1 calc R . .
C31 C 0.6353(2) 0.44741(10) 0.37380(8) 0.0160(4) Uani 1 1 d . . .
C32 C 0.7646(2) 0.45219(12) 0.34137(9) 0.0244(4) Uani 1 1 d . . .
H32 H 0.8171 0.4077 0.3316 0.029 Uiso 1 1 calc R . .
C33 C 0.8183(3) 0.52098(13) 0.32311(11) 0.0338(5) Uani 1 1 d . . .
H33 H 0.9085 0.5237 0.3017 0.041 Uiso 1 1 calc R . .
C34 C 0.7415(3) 0.58535(12) 0.33582(10) 0.0316(5) Uani 1 1 d . . .
H34 H 0.7785 0.6327 0.3234 0.038 Uiso 1 1 calc R . .
C35 C 0.6108(2) 0.58110(12) 0.36662(9) 0.0270(5) Uani 1 1 d . . .
H35 H 0.5565 0.6256 0.3748 0.032 Uiso 1 1 calc R . .
C36 C 0.5578(2) 0.51254(11) 0.38576(9) 0.0216(4) Uani 1 1 d . . .
H36 H 0.4677 0.5101 0.4073 0.026 Uiso 1 1 calc R . .
N37 N 0.79783(17) 0.26768(9) 0.27689(7) 0.0186(3) Uani 1 1 d . . .
C38 C 0.9367(2) 0.25157(11) 0.29338(10) 0.0257(4) Uani 1 1 d . . .
H38 H 0.9546 0.2339 0.3329 0.031 Uiso 1 1 calc R . .
C39 C 1.0548(2) 0.25936(13) 0.25579(11) 0.0336(5) Uani 1 1 d . . .
H39 H 1.1522 0.2470 0.2692 0.040 Uiso 1 1 calc R . .
C40 C 1.0312(2) 0.28510(14) 0.19882(11) 0.0361(6) Uani 1 1 d . . .
H40 H 1.1118 0.2912 0.1723 0.043 Uiso 1 1 calc R . .
C41 C 0.8891(2) 0.30190(13) 0.18064(10) 0.0296(5) Uani 1 1 d . . .
H41 H 0.8696 0.3202 0.1414 0.036 Uiso 1 1 calc R . .
C42 C 0.7751(2) 0.29167(11) 0.22054(8) 0.0192(4) Uani 1 1 d . . .
C43 C 0.6203(2) 0.30584(10) 0.20564(8) 0.0172(4) Uani 1 1 d . . .
N44 N 0.56104(19) 0.31938(10) 0.15257(7) 0.0245(4) Uani 1 1 d . . .
N45 N 0.41548(19) 0.32659(10) 0.16326(7) 0.0236(4) Uani 1 1 d . . .
N46 N 0.39015(17) 0.31741(9) 0.22048(7) 0.0196(3) Uani 1 1 d . . .
N47 N 0.51915(16) 0.30375(9) 0.24833(7) 0.0158(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
Cu1 N47 2.0400(15) . ?
Cu1 N37 2.0818(16) . ?
Cu1 P1 2.2262(5) . ?
Cu1 P2 2.2493(5) . ?
P1 C7 1.8093(19) . ?
P1 C13 1.810(2) . ?
P1 C1 1.812(2) . ?
P2 C25 1.8119(18) . ?
P2 C31 1.8221(19) . ?
P2 C19 1.8256(18) . ?
O1 C24 1.376(2) . ?
O1 C6 1.381(2) . ?
C1 C6 1.381(3) . ?
C1 C2 1.388(3) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.379(3) . ?
C7 C12 1.382(3) . ?
C8 C9 1.378(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.362(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.376(3) . ?
C13 C18 1.383(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.360(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.357(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 C24 1.390(3) . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(3) . ?
C23 H23 0.9500 . ?
C25 C26 1.383(3) . ?
C25 C30 1.386(3) . ?
C26 C27 1.374(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.382(3) . ?
C31 C32 1.383(3) . ?
C32 C33 1.381(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N37 C38 1.332(2) . ?
N37 C42 1.344(2) . ?
C38 C39 1.371(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.368(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.373(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.454(3) . ?
C43 N44 1.318(2) . ?
C43 N47 1.328(2) . ?
N44 N45 1.343(2) . ?
N45 N46 1.312(2) . ?
N46 N47 1.335(2) . ?

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

N47 Cu1 N37 80.52(6) . . ?
N47 Cu1 P1 117.39(5) . . ?
N37 Cu1 P1 113.19(5) . . ?
N47 Cu1 P2 108.95(5) . . ?
N37 Cu1 P2 118.14(5) . . ?
P1 Cu1 P2 114.42(2) . . ?
C7 P1 C13 102.44(9) . . ?
C7 P1 C1 102.11(9) . . ?
C13 P1 C1 106.24(10) . . ?
C7 P1 Cu1 119.58(7) . . ?
C13 P1 Cu1 117.70(7) . . ?
C1 P1 Cu1 107.08(6) . . ?
C25 P2 C31 102.40(8) . . ?
C25 P2 C19 103.41(8) . . ?
C31 P2 C19 102.41(8) . . ?
C25 P2 Cu1 112.40(6) . . ?
C31 P2 Cu1 113.39(6) . . ?
C19 P2 Cu1 120.73(6) . . ?
C24 O1 C6 118.43(15) . . ?
C6 C1 C2 118.24(19) . . ?
C6 C1 P1 117.23(15) . . ?
C2 C1 P1 123.72(16) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 O1 123.05(19) . . ?
C5 C6 C1 121.7(2) . . ?
O1 C6 C1 115.23(17) . . ?
C8 C7 C12 118.62(19) . . ?
C8 C7 P1 118.89(15) . . ?
C12 C7 P1 122.38(16) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 118.9(2) . . ?
C14 C13 P1 117.47(16) . . ?
C18 C13 P1 123.60(18) . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 119.6(3) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C24 117.27(17) . . ?
C20 C19 P2 122.75(15) . . ?
C24 C19 P2 119.90(14) . . ?
C21 C20 C19 121.48(19) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 119.67(19) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 120.26(19) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.4(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
O1 C24 C23 117.92(18) . . ?
O1 C24 C19 120.09(16) . . ?
C23 C24 C19 121.87(19) . . ?
C26 C25 C30 119.04(17) . . ?
C26 C25 P2 117.28(14) . . ?
C30 C25 P2 123.66(14) . . ?
C27 C26 C25 120.05(18) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.79(19) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.17(19) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.38(18) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C36 C31 C32 118.75(18) . . ?
C36 C31 P2 123.75(14) . . ?
C32 C31 P2 117.50(14) . . ?
C33 C32 C31 120.67(19) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.7(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.33(19) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 N37 C42 117.43(17) . . ?
C38 N37 Cu1 129.23(15) . . ?
C42 N37 Cu1 113.29(12) . . ?
N37 C38 C39 122.9(2) . . ?
N37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C40 C39 C38 119.4(2) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 118.9(2) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C40 C41 C42 118.6(2) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
N37 C42 C41 122.77(19) . . ?
N37 C42 C43 113.94(16) . . ?
C41 C42 C43 123.29(19) . . ?
N44 C43 N47 112.18(17) . . ?
N44 C43 C42 128.06(17) . . ?
N47 C43 C42 119.73(17) . . ?
C43 N44 N45 104.14(15) . . ?
N46 N45 N44 110.05(15) . . ?
N45 N46 N47 108.48(15) . . ?
C43 N47 N46 105.14(15) . . ?
C43 N47 Cu1 111.98(12) . . ?
N46 N47 Cu1 141.82(12) . . ?

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
N47 Cu1 P1 C7 4.89(9) . . . . ?
N37 Cu1 P1 C7 -86.26(9) . . . . ?
P2 Cu1 P1 C7 134.45(7) . . . . ?
N47 Cu1 P1 C13 130.18(9) . . . . ?
N37 Cu1 P1 C13 39.03(9) . . . . ?
P2 Cu1 P1 C13 -100.26(8) . . . . ?
N47 Cu1 P1 C1 -110.37(8) . . . . ?
N37 Cu1 P1 C1 158.47(8) . . . . ?
P2 Cu1 P1 C1 19.19(7) . . . . ?
N47 Cu1 P2 C25 67.20(8) . . . . ?
N37 Cu1 P2 C25 156.41(8) . . . . ?
P1 Cu1 P2 C25 -66.44(7) . . . . ?
N47 Cu1 P2 C31 -48.36(8) . . . . ?
N37 Cu1 P2 C31 40.85(8) . . . . ?
P1 Cu1 P2 C31 178.01(6) . . . . ?
N47 Cu1 P2 C19 -170.33(8) . . . . ?
N37 Cu1 P2 C19 -81.12(9) . . . . ?
P1 Cu1 P2 C19 56.04(7) . . . . ?
C7 P1 C1 C6 174.79(16) . . . . ?
C13 P1 C1 C6 67.82(17) . . . . ?
Cu1 P1 C1 C6 -58.76(16) . . . . ?
C7 P1 C1 C2 -15.8(2) . . . . ?
C13 P1 C1 C2 -122.74(18) . . . . ?
Cu1 P1 C1 C2 110.68(17) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
P1 C1 C2 C3 -169.60(17) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 O1 179.9(2) . . . . ?
C4 C5 C6 C1 -1.9(3) . . . . ?
C24 O1 C6 C5 -32.0(3) . . . . ?
C24 O1 C6 C1 149.70(17) . . . . ?
C2 C1 C6 C5 1.7(3) . . . . ?
P1 C1 C6 C5 171.73(16) . . . . ?
C2 C1 C6 O1 -179.99(17) . . . . ?
P1 C1 C6 O1 -10.0(2) . . . . ?
C13 P1 C7 C8 -147.83(16) . . . . ?
C1 P1 C7 C8 102.29(16) . . . . ?
Cu1 P1 C7 C8 -15.56(18) . . . . ?
C13 P1 C7 C12 36.0(2) . . . . ?
C1 P1 C7 C12 -73.85(19) . . . . ?
Cu1 P1 C7 C12 168.30(16) . . . . ?
C12 C7 C8 C9 2.6(3) . . . . ?
P1 C7 C8 C9 -173.66(16) . . . . ?
C7 C8 C9 C10 -1.2(3) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C9 C10 C11 C12 1.8(4) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
C8 C7 C12 C11 -1.9(3) . . . . ?
P1 C7 C12 C11 174.28(18) . . . . ?
C7 P1 C13 C14 77.46(18) . . . . ?
C1 P1 C13 C14 -175.81(17) . . . . ?
Cu1 P1 C13 C14 -55.92(18) . . . . ?
C7 P1 C13 C18 -102.5(2) . . . . ?
C1 P1 C13 C18 4.2(2) . . . . ?
Cu1 P1 C13 C18 124.09(18) . . . . ?
C18 C13 C14 C15 0.8(3) . . . . ?
P1 C13 C14 C15 -179.23(19) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C18 0.8(5) . . . . ?
C14 C13 C18 C17 0.1(4) . . . . ?
P1 C13 C18 C17 -179.9(2) . . . . ?
C16 C17 C18 C13 -0.9(4) . . . . ?
C25 P2 C19 C20 -90.57(16) . . . . ?
C31 P2 C19 C20 15.61(17) . . . . ?
Cu1 P2 C19 C20 142.74(13) . . . . ?
C25 P2 C19 C24 92.82(16) . . . . ?
C31 P2 C19 C24 -161.01(15) . . . . ?
Cu1 P2 C19 C24 -33.87(18) . . . . ?
C24 C19 C20 C21 1.6(3) . . . . ?
P2 C19 C20 C21 -175.09(15) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C20 C21 C22 C23 -2.1(3) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C6 O1 C24 C23 107.1(2) . . . . ?
C6 O1 C24 C19 -76.9(2) . . . . ?
C22 C23 C24 O1 178.21(19) . . . . ?
C22 C23 C24 C19 2.2(3) . . . . ?
C20 C19 C24 O1 -179.13(16) . . . . ?
P2 C19 C24 O1 -2.3(2) . . . . ?
C20 C19 C24 C23 -3.2(3) . . . . ?
P2 C19 C24 C23 173.55(16) . . . . ?
C31 P2 C25 C26 85.65(16) . . . . ?
C19 P2 C25 C26 -168.17(15) . . . . ?
Cu1 P2 C25 C26 -36.37(17) . . . . ?
C31 P2 C25 C30 -92.69(17) . . . . ?
C19 P2 C25 C30 13.49(19) . . . . ?
Cu1 P2 C25 C30 145.28(15) . . . . ?
C30 C25 C26 C27 2.3(3) . . . . ?
P2 C25 C26 C27 -176.08(17) . . . . ?
C25 C26 C27 C28 -3.2(3) . . . . ?
C26 C27 C28 C29 1.7(4) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 C29 C30 C25 -1.3(3) . . . . ?
C26 C25 C30 C29 -0.1(3) . . . . ?
P2 C25 C30 C29 178.18(16) . . . . ?
C25 P2 C31 C36 16.89(18) . . . . ?
C19 P2 C31 C36 -90.06(17) . . . . ?
Cu1 P2 C31 C36 138.24(15) . . . . ?
C25 P2 C31 C32 -162.52(15) . . . . ?
C19 P2 C31 C32 90.53(16) . . . . ?
Cu1 P2 C31 C32 -41.17(16) . . . . ?
C36 C31 C32 C33 2.3(3) . . . . ?
P2 C31 C32 C33 -178.28(17) . . . . ?
C31 C32 C33 C34 -1.5(3) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C34 C35 C36 1.2(3) . . . . ?
C34 C35 C36 C31 -0.4(3) . . . . ?
C32 C31 C36 C35 -1.3(3) . . . . ?
P2 C31 C36 C35 179.30(15) . . . . ?
N47 Cu1 N37 C38 177.46(18) . . . . ?
P1 Cu1 N37 C38 -66.70(17) . . . . ?
P2 Cu1 N37 C38 70.95(17) . . . . ?
N47 Cu1 N37 C42 0.19(13) . . . . ?
P1 Cu1 N37 C42 116.03(12) . . . . ?
P2 Cu1 N37 C42 -106.31(12) . . . . ?
C42 N37 C38 C39 0.8(3) . . . . ?
Cu1 N37 C38 C39 -176.36(16) . . . . ?
N37 C38 C39 C40 0.3(3) . . . . ?
C38 C39 C40 C41 -0.5(3) . . . . ?
C39 C40 C41 C42 -0.4(3) . . . . ?
C38 N37 C42 C41 -1.8(3) . . . . ?
Cu1 N37 C42 C41 175.79(16) . . . . ?
C38 N37 C42 C43 178.25(17) . . . . ?
Cu1 N37 C42 C43 -4.1(2) . . . . ?
C40 C41 C42 N37 1.7(3) . . . . ?
C40 C41 C42 C43 -178.4(2) . . . . ?
N37 C42 C43 N44 -169.67(19) . . . . ?
C41 C42 C43 N44 10.4(3) . . . . ?
N37 C42 C43 N47 8.3(3) . . . . ?
C41 C42 C43 N47 -171.63(19) . . . . ?
N47 C43 N44 N45 0.5(2) . . . . ?
C42 C43 N44 N45 178.56(18) . . . . ?
C43 N44 N45 N46 -0.2(2) . . . . ?
N44 N45 N46 N47 -0.2(2) . . . . ?
N44 C43 N47 N46 -0.6(2) . . . . ?
C42 C43 N47 N46 -178.85(16) . . . . ?
N44 C43 N47 Cu1 170.34(13) . . . . ?
C42 C43 N47 Cu1 -7.9(2) . . . . ?
N45 N46 N47 C43 0.5(2) . . . . ?
N45 N46 N47 Cu1 -165.86(16) . . . . ?
N37 Cu1 N47 C43 4.10(13) . . . . ?
P1 Cu1 N47 C43 -107.19(12) . . . . ?
P2 Cu1 N47 C43 120.74(12) . . . . ?
N37 Cu1 N47 N46 169.8(2) . . . . ?
P1 Cu1 N47 N46 58.6(2) . . . . ?
P2 Cu1 N47 N46 -73.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 N46 0.95 2.59 3.535(3) 173.5 .
C8 H8 N47 0.95 2.61 3.503(3) 156.7 .
C11 H11 N46 0.95 2.55 3.364(3) 143.3 2_545

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_sb721_hy_compound_5
_database_code_depnum_ccdc_archive 'CCDC 1047152'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H37 Cu N3 O P2, B F4, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C48.50 H38 B Cl Cu F4 N3 O P2'
_chemical_formula_weight         926.56

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   11.423(1)
_cell_length_b                   14.922(2)
_cell_length_c                   25.552(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.86(1)
_cell_angle_gamma                90
_cell_volume                     4332.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    244
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    0.698
_shelx_estimated_absorpt_T_min   0.679
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7200
_exptl_absorpt_correction_T_max  0.7898
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
 dx = 49 mm, 60 sec./deg., 1 deg., 9 sets, 840 frames
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in φ and ω, 1°'
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            62632
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.657
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9942
_reflns_number_gt                8922
_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       Collect
_computing_cell_refinement       EVALCCD
_computing_data_reduction        EVALCCD
_computing_structure_solution    ASHELXS-97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  publCIF

_refine_special_details          
;
 dichloromethane disordered about a center of symmetry, use of restriants
(SIMU, DFIX) in the refinement, large anisotropic displacement parameters
of the Cl-atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0290P)²+5.8450P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9942
_refine_ls_number_parameters     566
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0885
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.003
_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 0.86156(2) 0.72897(2) 0.64350(2) 0.01599(6) Uani 1 1 d . . . . .
P1 P 0.85361(4) 0.74730(3) 0.55631(2) 0.01582(9) Uani 1 1 d . . . . .
P2 P 1.03558(4) 0.68574(3) 0.68412(2) 0.01550(9) Uani 1 1 d . . . . .
N1 N 0.72473(13) 0.65214(10) 0.66553(6) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.67810(16) 0.56638(13) 0.66330(7) 0.0203(4) Uani 1 1 d . . . . .
C3 C 0.71825(19) 0.48800(13) 0.64054(8) 0.0264(4) Uani 1 1 d . . . . .
H3 H 0.7852 0.4883 0.6214 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6557(2) 0.41042(14) 0.64740(9) 0.0312(5) Uani 1 1 d . . . . .
H4 H 0.6813 0.3560 0.6331 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5549(2) 0.40953(15) 0.67502(9) 0.0321(5) Uani 1 1 d . . . . .
H5 H 0.5144 0.3546 0.6787 0.039 Uiso 1 1 calc R U . . .
C6 C 0.51371(18) 0.48611(14) 0.69678(8) 0.0279(4) Uani 1 1 d . . . . .
H6 H 0.4453 0.4858 0.7150 0.034 Uiso 1 1 calc R U . . .
C7 C 0.57762(17) 0.56411(13) 0.69068(7) 0.0217(4) Uani 1 1 d . . . . .
N8 N 0.56471(14) 0.65043(11) 0.70877(6) 0.0217(3) Uani 1 1 d D . . . .
H8 H 0.5167(18) 0.6690(15) 0.7305(8) 0.026 Uiso 1 1 d D U . . .
C9 C 0.65484(15) 0.69935(12) 0.69320(7) 0.0174(3) Uani 1 1 d . . . . .
C10 C 0.67618(16) 0.79481(12) 0.70374(7) 0.0190(3) Uani 1 1 d . . . . .
C11 C 0.60406(17) 0.84773(14) 0.73130(8) 0.0252(4) Uani 1 1 d . . . . .
H11 H 0.5383 0.8227 0.7460 0.030 Uiso 1 1 calc R U . . .
C12 C 0.63034(18) 0.93860(14) 0.73686(9) 0.0293(4) Uani 1 1 d . . . . .
H12 H 0.5824 0.9769 0.7553 0.035 Uiso 1 1 calc R U . . .
C13 C 0.72715(18) 0.97228(13) 0.71512(8) 0.0253(4) Uani 1 1 d . . . . .
H13 H 0.7459 1.0342 0.7177 0.030 Uiso 1 1 calc R U . . .
C14 C 0.79624(17) 0.91395(13) 0.68949(7) 0.0220(4) Uani 1 1 d . . . . .
H14 H 0.8641 0.9371 0.6756 0.026 Uiso 1 1 calc R U . . .
N15 N 0.77238(13) 0.82653(10) 0.68329(6) 0.0190(3) Uani 1 1 d . . . . .
C16 C 0.98132(15) 0.70234(12) 0.52759(7) 0.0171(3) Uani 1 1 d . . . . .
C17 C 1.03599(17) 0.74605(13) 0.48837(7) 0.0230(4) Uani 1 1 d . . . . .
H17 H 1.0029 0.7999 0.4736 0.028 Uiso 1 1 calc R U . . .
C18 C 1.13819(18) 0.71194(15) 0.47067(8) 0.0288(4) Uani 1 1 d . . . . .
H18 H 1.1747 0.7424 0.4440 0.035 Uiso 1 1 calc R U . . .
C19 C 1.18633(18) 0.63352(16) 0.49209(8) 0.0295(4) Uani 1 1 d . . . . .
H19 H 1.2564 0.6103 0.4801 0.035 Uiso 1 1 calc R U . . .
C20 C 1.13332(17) 0.58822(14) 0.53094(8) 0.0251(4) Uani 1 1 d . . . . .
H20 H 1.1666 0.5343 0.5456 0.030 Uiso 1 1 calc R U . . .
C21 C 1.03133(16) 0.62272(12) 0.54798(7) 0.0185(3) Uani 1 1 d . . . . .
O22 O 0.96971(11) 0.57939(8) 0.58471(5) 0.0187(3) Uani 1 1 d . . . . .
C23 C 1.03483(16) 0.52905(12) 0.62340(7) 0.0197(4) Uani 1 1 d . . . . .
C24 C 1.04902(18) 0.43820(13) 0.61440(8) 0.0247(4) Uani 1 1 d . . . . .
H24 H 1.0165 0.4119 0.5823 0.030 Uiso 1 1 calc R U . . .
C25 C 1.11099(19) 0.38618(14) 0.65262(9) 0.0292(4) Uani 1 1 d . . . . .
H25 H 1.1209 0.3238 0.6469 0.035 Uiso 1 1 calc R U . . .
C26 C 1.15841(19) 0.42512(14) 0.69910(8) 0.0288(4) Uani 1 1 d . . . . .
H26 H 1.2033 0.3898 0.7248 0.035 Uiso 1 1 calc R U . . .
C27 C 1.14073(17) 0.51554(13) 0.70843(8) 0.0241(4) Uani 1 1 d . . . . .
H27 H 1.1724 0.5411 0.7409 0.029 Uiso 1 1 calc R U . . .
C28 C 1.07693(16) 0.56980(12) 0.67084(7) 0.0186(3) Uani 1 1 d . . . . .
C29 C 0.84060(16) 0.85989(12) 0.52902(7) 0.0195(4) Uani 1 1 d . . . . .
C30 C 0.7827(2) 0.87758(14) 0.47956(8) 0.0282(4) Uani 1 1 d . . . . .
H30 H 0.7476 0.8298 0.4590 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7758(2) 0.96404(15) 0.46007(9) 0.0342(5) Uani 1 1 d . . . . .
H31 H 0.7372 0.9752 0.4260 0.041 Uiso 1 1 calc R U . . .
C32 C 0.8250(2) 1.03442(14) 0.49002(9) 0.0341(5) Uani 1 1 d . . . . .
H32 H 0.8193 1.0939 0.4767 0.041 Uiso 1 1 calc R U . . .
C33 C 0.8824(2) 1.01785(14) 0.53933(9) 0.0332(5) Uani 1 1 d . . . . .
H33 H 0.9157 1.0660 0.5601 0.040 Uiso 1 1 calc R U . . .
C34 C 0.89133(19) 0.93081(14) 0.55846(8) 0.0260(4) Uani 1 1 d . . . . .
H34 H 0.9325 0.9196 0.5920 0.031 Uiso 1 1 calc R U . . .
C35 C 0.72932(16) 0.68879(13) 0.52106(7) 0.0218(4) Uani 1 1 d . . . . .
C36 C 0.73606(19) 0.64293(15) 0.47460(9) 0.0314(5) Uani 1 1 d . . . . .
H36 H 0.8088 0.6403 0.4596 0.038 Uiso 1 1 calc R U . . .
C37 C 0.6374(2) 0.60049(17) 0.44946(11) 0.0446(6) Uani 1 1 d . . . . .
H37 H 0.6430 0.5687 0.4176 0.054 Uiso 1 1 calc R U . . .
C38 C 0.5321(3) 0.6047(2) 0.47067(12) 0.0611(9) Uani 1 1 d . . . . .
H38 H 0.4652 0.5746 0.4539 0.073 Uiso 1 1 calc R U . . .
C39 C 0.5232(3) 0.6525(3) 0.51647(12) 0.0831(14) Uani 1 1 d . . . . .
H39 H 0.4496 0.6568 0.5306 0.100 Uiso 1 1 calc R U . . .
C40 C 0.6219(2) 0.6943(3) 0.54180(10) 0.0553(9) Uani 1 1 d . . . . .
H40 H 0.6158 0.7268 0.5734 0.066 Uiso 1 1 calc R U . . .
C41 C 1.04549(16) 0.68740(12) 0.75594(7) 0.0175(3) Uani 1 1 d . . . . .
C42 C 1.15090(17) 0.69924(13) 0.78812(7) 0.0233(4) Uani 1 1 d . . . . .
H42 H 1.2219 0.7103 0.7728 0.028 Uiso 1 1 calc R U . . .
C43 C 1.15176(19) 0.69475(15) 0.84246(8) 0.0287(4) Uani 1 1 d . . . . .
H43 H 1.2236 0.7023 0.8642 0.034 Uiso 1 1 calc R U . . .
C44 C 1.0485(2) 0.67928(15) 0.86521(8) 0.0302(4) Uani 1 1 d . . . . .
H44 H 1.0498 0.6763 0.9024 0.036 Uiso 1 1 calc R U . . .
C45 C 0.94315(19) 0.66817(14) 0.83361(8) 0.0268(4) Uani 1 1 d . . . . .
H45 H 0.8723 0.6575 0.8491 0.032 Uiso 1 1 calc R U . . .
C46 C 0.94187(17) 0.67279(12) 0.77918(7) 0.0209(4) Uani 1 1 d . . . . .
H46 H 0.8696 0.6659 0.7576 0.025 Uiso 1 1 calc R U . . .
C47 C 1.15982(16) 0.75334(13) 0.66832(7) 0.0212(4) Uani 1 1 d . . . . .
C48 C 1.14800(19) 0.84619(14) 0.67310(8) 0.0276(4) Uani 1 1 d . . . . .
H48 H 1.0784 0.8704 0.6849 0.033 Uiso 1 1 calc R U . . .
C49 C 1.2372(2) 0.90322(17) 0.66077(9) 0.0383(6) Uani 1 1 d . . . . .
H49 H 1.2292 0.9662 0.6647 0.046 Uiso 1 1 calc R U . . .
C50 C 1.3376(2) 0.86819(19) 0.64270(10) 0.0449(7) Uani 1 1 d . . . . .
H50 H 1.3985 0.9072 0.6341 0.054 Uiso 1 1 calc R U . . .
C51 C 1.3496(2) 0.7770(2) 0.63712(10) 0.0437(6) Uani 1 1 d . . . . .
H51 H 1.4186 0.7535 0.6243 0.052 Uiso 1 1 calc R U . . .
C52 C 1.26121(18) 0.71868(16) 0.65019(9) 0.0316(5) Uani 1 1 d . . . . .
H52 H 1.2704 0.6558 0.6467 0.038 Uiso 1 1 calc R U . . .
B1 B 0.4930(2) 0.63836(18) 0.83229(10) 0.0327(5) Uani 1 1 d . . . . .
F1 F 0.43499(11) 0.68830(9) 0.78997(5) 0.0337(3) Uani 1 1 d . . . . .
F2 F 0.44671(14) 0.66348(10) 0.87761(5) 0.0451(4) Uani 1 1 d . . . . .
F3 F 0.61121(14) 0.65594(16) 0.83465(7) 0.0688(6) Uani 1 1 d . . . . .
F4 F 0.47534(19) 0.54917(11) 0.82272(7) 0.0669(5) Uani 1 1 d . . . . .
C1C C 0.489(2) 1.0076(8) 0.4927(6) 0.156(4) Uiso 0.5 1 d D U P A -1
H1C1 H 0.4493 1.0458 0.5171 0.188 Uiso 0.5 1 calc R U P A -1
H1C2 H 0.5736 1.0241 0.4958 0.188 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.4283(2) 1.02419(17) 0.42999(13) 0.1104(9) Uani 0.5 1 d D U P A -1
Cl2 Cl 0.4740(3) 0.8945(3) 0.50911(16) 0.200(2) Uani 0.5 1 d D U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.0626(16) . ?
Cu1 N15 2.0981(15) . ?
Cu1 P1 2.2372(5) . ?
Cu1 P2 2.2413(5) . ?
P1 C29 1.8192(19) . ?
P1 C35 1.8243(19) . ?
P1 C16 1.8264(18) . ?
P2 C47 1.8197(19) . ?
P2 C41 1.8272(18) . ?
P2 C28 1.8342(19) . ?
N1 C9 1.322(2) . ?
N1 C2 1.385(2) . ?
C2 C3 1.404(3) . ?
C2 C7 1.404(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(3) . ?
C6 H6 0.9500 . ?
C7 N8 1.382(2) . ?
N8 C9 1.354(2) . ?
N8 H8 0.865(16) . ?
C9 C10 1.466(3) . ?
C10 N15 1.350(2) . ?
C10 C11 1.384(3) . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 N15 1.339(2) . ?
C14 H14 0.9500 . ?
C16 C17 1.395(3) . ?
C16 C21 1.396(3) . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 O22 1.389(2) . ?
O22 C23 1.394(2) . ?
C23 C24 1.387(3) . ?
C23 C28 1.397(3) . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(3) . ?
C27 H27 0.9500 . ?
C29 C34 1.390(3) . ?
C29 C30 1.391(3) . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.379(3) . ?
C35 C40 1.388(3) . ?
C36 C37 1.392(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.369(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.395(3) . ?
C41 C42 1.398(3) . ?
C42 C43 1.389(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.390(3) . ?
C47 C48 1.399(3) . ?
C48 C49 1.388(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.400(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
B1 F4 1.365(3) . ?
B1 F3 1.371(3) . ?
B1 F2 1.373(3) . ?
B1 F1 1.421(3) . ?
C1C Cl1 1.699(10) . ?
C1C Cl2 1.753(10) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N15 80.47(6) . . ?
N1 Cu1 P1 112.64(5) . . ?
N15 Cu1 P1 115.17(4) . . ?
N1 Cu1 P2 112.00(5) . . ?
N15 Cu1 P2 115.27(4) . . ?
P1 Cu1 P2 116.12(2) . . ?
C29 P1 C35 102.93(9) . . ?
C29 P1 C16 102.86(8) . . ?
C35 P1 C16 103.83(9) . . ?
C29 P1 Cu1 119.21(6) . . ?
C35 P1 Cu1 112.56(6) . . ?
C16 P1 Cu1 113.73(6) . . ?
C47 P2 C41 104.21(8) . . ?
C47 P2 C28 105.10(9) . . ?
C41 P2 C28 101.99(8) . . ?
C47 P2 Cu1 114.37(6) . . ?
C41 P2 Cu1 114.97(6) . . ?
C28 P2 Cu1 114.76(6) . . ?
C9 N1 C2 105.28(15) . . ?
C9 N1 Cu1 111.44(12) . . ?
C2 N1 Cu1 143.25(13) . . ?
N1 C2 C3 130.26(18) . . ?
N1 C2 C7 109.40(16) . . ?
C3 C2 C7 120.30(18) . . ?
C4 C3 C2 116.78(19) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 H3 121.6 . . ?
C3 C4 C5 122.1(2) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 121.66(19) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 116.43(19) . . ?
C5 C6 H6 121.8 . . ?
C7 C6 H6 121.8 . . ?
N8 C7 C6 131.87(18) . . ?
N8 C7 C2 105.36(16) . . ?
C6 C7 C2 122.75(18) . . ?
C9 N8 C7 107.09(15) . . ?
C9 N8 H8 124.5(16) . . ?
C7 N8 H8 127.6(16) . . ?
N1 C9 N8 112.86(16) . . ?
N1 C9 C10 121.19(16) . . ?
N8 C9 C10 125.94(16) . . ?
N15 C10 C11 123.18(17) . . ?
N15 C10 C9 113.35(16) . . ?
C11 C10 C9 123.46(17) . . ?
C10 C11 C12 118.28(18) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C13 C12 C11 119.08(18) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 118.69(18) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
N15 C14 C13 123.36(18) . . ?
N15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C14 N15 C10 117.37(16) . . ?
C14 N15 Cu1 129.09(13) . . ?
C10 N15 Cu1 113.52(12) . . ?
C17 C16 C21 118.02(17) . . ?
C17 C16 P1 123.46(14) . . ?
C21 C16 P1 118.41(13) . . ?
C18 C17 C16 120.97(19) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 119.63(19) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.65(19) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.08(19) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 O22 122.71(17) . . ?
C20 C21 C16 121.64(17) . . ?
O22 C21 C16 115.61(15) . . ?
C21 O22 C23 117.35(14) . . ?
C24 C23 O22 118.15(17) . . ?
C24 C23 C28 122.24(17) . . ?
O22 C23 C28 119.49(16) . . ?
C25 C24 C23 119.41(19) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 119.85(19) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.33(19) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 121.20(19) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 116.87(17) . . ?
C23 C28 P2 119.91(14) . . ?
C27 C28 P2 122.93(14) . . ?
C34 C29 C30 118.71(18) . . ?
C34 C29 P1 118.85(14) . . ?
C30 C29 P1 122.43(15) . . ?
C31 C30 C29 120.59(19) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.3(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 119.8(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 120.69(19) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C36 C35 C40 119.2(2) . . ?
C36 C35 P1 123.60(15) . . ?
C40 C35 P1 117.19(17) . . ?
C35 C36 C37 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.1(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 120.2(3) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C46 C41 C42 119.12(17) . . ?
C46 C41 P2 117.22(13) . . ?
C42 C41 P2 123.62(14) . . ?
C43 C42 C41 119.97(18) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.51(19) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.98(19) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 119.69(19) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 120.72(18) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C52 C47 C48 119.25(19) . . ?
C52 C47 P2 124.25(16) . . ?
C48 C47 P2 116.44(15) . . ?
C49 C48 C47 120.5(2) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C50 C49 C48 119.8(2) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C51 C50 C49 120.3(2) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 120.5(2) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C51 119.6(2) . . ?
C47 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
F4 B1 F3 108.8(2) . . ?
F4 B1 F2 110.8(2) . . ?
F3 B1 F2 111.9(2) . . ?
F4 B1 F1 109.0(2) . . ?
F3 B1 F1 108.3(2) . . ?
F2 B1 F1 107.98(18) . . ?
Cl1 C1C Cl2 109.0(7) . . ?
Cl1 C1C H1C1 109.9 . . ?
Cl2 C1C H1C1 109.9 . . ?
Cl1 C1C H1C2 109.9 . . ?
Cl2 C1C H1C2 109.9 . . ?
H1C1 C1C H1C2 108.3 . . ?

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 N1 C2 C3 -177.7(2) . . . . ?
Cu1 N1 C2 C3 0.2(4) . . . . ?
C9 N1 C2 C7 0.0(2) . . . . ?
Cu1 N1 C2 C7 177.91(16) . . . . ?
N1 C2 C3 C4 176.4(2) . . . . ?
C7 C2 C3 C4 -1.1(3) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C5 C6 C7 N8 -177.1(2) . . . . ?
C5 C6 C7 C2 0.9(3) . . . . ?
N1 C2 C7 N8 0.6(2) . . . . ?
C3 C2 C7 N8 178.55(17) . . . . ?
N1 C2 C7 C6 -177.84(18) . . . . ?
C3 C2 C7 C6 0.1(3) . . . . ?
C6 C7 N8 C9 177.3(2) . . . . ?
C2 C7 N8 C9 -1.0(2) . . . . ?
C2 N1 C9 N8 -0.7(2) . . . . ?
Cu1 N1 C9 N8 -179.32(12) . . . . ?
C2 N1 C9 C10 -179.63(16) . . . . ?
Cu1 N1 C9 C10 1.7(2) . . . . ?
C7 N8 C9 N1 1.1(2) . . . . ?
C7 N8 C9 C10 179.97(17) . . . . ?
N1 C9 C10 N15 -0.8(2) . . . . ?
N8 C9 C10 N15 -179.66(17) . . . . ?
N1 C9 C10 C11 178.29(18) . . . . ?
N8 C9 C10 C11 -0.5(3) . . . . ?
N15 C10 C11 C12 1.9(3) . . . . ?
C9 C10 C11 C12 -177.19(18) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C12 C13 C14 N15 2.0(3) . . . . ?
C13 C14 N15 C10 -0.6(3) . . . . ?
C13 C14 N15 Cu1 177.37(15) . . . . ?
C11 C10 N15 C14 -1.4(3) . . . . ?
C9 C10 N15 C14 177.76(16) . . . . ?
C11 C10 N15 Cu1 -179.64(15) . . . . ?
C9 C10 N15 Cu1 -0.50(19) . . . . ?
C29 P1 C16 C17 -8.48(18) . . . . ?
C35 P1 C16 C17 98.53(17) . . . . ?
Cu1 P1 C16 C17 -138.80(14) . . . . ?
C29 P1 C16 C21 167.60(14) . . . . ?
C35 P1 C16 C21 -85.39(15) . . . . ?
Cu1 P1 C16 C21 37.28(15) . . . . ?
C21 C16 C17 C18 -0.9(3) . . . . ?
P1 C16 C17 C18 175.21(15) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 O22 176.73(17) . . . . ?
C19 C20 C21 C16 -0.8(3) . . . . ?
C17 C16 C21 C20 1.2(3) . . . . ?
P1 C16 C21 C20 -175.08(15) . . . . ?
C17 C16 C21 O22 -176.47(16) . . . . ?
P1 C16 C21 O22 7.2(2) . . . . ?
C20 C21 O22 C23 32.5(2) . . . . ?
C16 C21 O22 C23 -149.88(16) . . . . ?
C21 O22 C23 C24 -93.7(2) . . . . ?
C21 O22 C23 C28 90.3(2) . . . . ?
O22 C23 C24 C25 -178.56(18) . . . . ?
C28 C23 C24 C25 -2.7(3) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C27 2.3(3) . . . . ?
C25 C26 C27 C28 -1.3(3) . . . . ?
C24 C23 C28 C27 3.5(3) . . . . ?
O22 C23 C28 C27 179.33(16) . . . . ?
C24 C23 C28 P2 -170.47(15) . . . . ?
O22 C23 C28 P2 5.3(2) . . . . ?
C26 C27 C28 C23 -1.5(3) . . . . ?
C26 C27 C28 P2 172.31(16) . . . . ?
C47 P2 C28 C23 -98.66(16) . . . . ?
C41 P2 C28 C23 152.84(15) . . . . ?
Cu1 P2 C28 C23 27.86(17) . . . . ?
C47 P2 C28 C27 87.72(17) . . . . ?
C41 P2 C28 C27 -20.78(18) . . . . ?
Cu1 P2 C28 C27 -145.76(14) . . . . ?
C35 P1 C29 C34 156.67(16) . . . . ?
C16 P1 C29 C34 -95.63(17) . . . . ?
Cu1 P1 C29 C34 31.27(18) . . . . ?
C35 P1 C29 C30 -23.94(19) . . . . ?
C16 P1 C29 C30 83.76(18) . . . . ?
Cu1 P1 C29 C30 -149.34(15) . . . . ?
C34 C29 C30 C31 0.0(3) . . . . ?
P1 C29 C30 C31 -179.36(18) . . . . ?
C29 C30 C31 C32 -1.1(4) . . . . ?
C30 C31 C32 C33 0.8(4) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C32 C33 C34 C29 -1.5(4) . . . . ?
C30 C29 C34 C33 1.3(3) . . . . ?
P1 C29 C34 C33 -179.33(17) . . . . ?
C29 P1 C35 C36 91.00(19) . . . . ?
C16 P1 C35 C36 -16.0(2) . . . . ?
Cu1 P1 C35 C36 -139.40(16) . . . . ?
C29 P1 C35 C40 -86.6(2) . . . . ?
C16 P1 C35 C40 166.4(2) . . . . ?
Cu1 P1 C35 C40 43.0(2) . . . . ?
C40 C35 C36 C37 -1.8(4) . . . . ?
P1 C35 C36 C37 -179.32(18) . . . . ?
C35 C36 C37 C38 0.5(4) . . . . ?
C36 C37 C38 C39 1.3(5) . . . . ?
C37 C38 C39 C40 -1.8(6) . . . . ?
C36 C35 C40 C39 1.3(5) . . . . ?
P1 C35 C40 C39 179.0(3) . . . . ?
C38 C39 C40 C35 0.5(6) . . . . ?
C47 P2 C41 C46 155.41(15) . . . . ?
C28 P2 C41 C46 -95.41(15) . . . . ?
Cu1 P2 C41 C46 29.43(16) . . . . ?
C47 P2 C41 C42 -26.92(18) . . . . ?
C28 P2 C41 C42 82.26(17) . . . . ?
Cu1 P2 C41 C42 -152.90(14) . . . . ?
C46 C41 C42 C43 1.2(3) . . . . ?
P2 C41 C42 C43 -176.47(16) . . . . ?
C41 C42 C43 C44 -0.5(3) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C43 C44 C45 C46 -0.1(3) . . . . ?
C44 C45 C46 C41 0.8(3) . . . . ?
C42 C41 C46 C45 -1.3(3) . . . . ?
P2 C41 C46 C45 176.48(15) . . . . ?
C41 P2 C47 C52 106.92(17) . . . . ?
C28 P2 C47 C52 0.04(19) . . . . ?
Cu1 P2 C47 C52 -126.72(16) . . . . ?
C41 P2 C47 C48 -75.74(16) . . . . ?
C28 P2 C47 C48 177.38(15) . . . . ?
Cu1 P2 C47 C48 50.62(16) . . . . ?
C52 C47 C48 C49 -1.1(3) . . . . ?
P2 C47 C48 C49 -178.57(16) . . . . ?
C47 C48 C49 C50 1.2(3) . . . . ?
C48 C49 C50 C51 -0.3(4) . . . . ?
C49 C50 C51 C52 -0.7(4) . . . . ?
C48 C47 C52 C51 0.1(3) . . . . ?
P2 C47 C52 C51 177.36(17) . . . . ?
C50 C51 C52 C47 0.8(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8 F1 0.865(16) 1.884(17) 2.729(2) 165(2) .
C11 H11 F1 0.95 2.64 3.497(2) 151.0 .
C14 H14 F4 0.95 2.48 3.338(3) 150.4 2_656
C17 H17 F2 0.95 2.53 3.207(2) 128.3 4_675
C42 H42 F1 0.95 2.45 3.245(2) 141.0 1_655

_refine_diff_density_max         0.836
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sb723_hy_compound_13
_database_code_depnum_ccdc_archive 'CCDC 1047160'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H36 Cu N3 O P2'
_chemical_formula_sum            'C48 H36 Cu N3 O P2'
_chemical_formula_weight         796.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   9.144(1)
_cell_length_b                   18.331(2)
_cell_length_c                   23.049(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.93(1)
_cell_angle_gamma                90
_cell_volume                     3842.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    619
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.694
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5960
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
 dx = 45 mm, 240 sec./deg., 1 deg., 2 sets, 427 frames
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in φ and ω, 1°'
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            32257
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.574
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8809
_reflns_number_gt                4986
_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       Collect
_computing_cell_refinement       EVALCCD
_computing_data_reduction        EVALCCD
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    Shelxtl-plus
_computing_publication_material  publCIF

_refine_special_details          
;
 weak scattering crystal of bad quality (no twin), use of restraints
(ISOR, RIGU) for the refinement
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1860P)²+1.1000P]
 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         8809
_refine_ls_number_parameters     496
_refine_ls_number_restraints     777
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.1098
_refine_ls_wR_factor_ref         0.3093
_refine_ls_wR_factor_gt          0.2609
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.013
_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 0.42616(9) 0.27511(4) 0.66659(3) 0.0225(3) Uani 1 1 d . U . . .
P1 P 0.49872(19) 0.16685(9) 0.63248(7) 0.0223(4) Uani 1 1 d . U . . .
P2 P 0.43967(18) 0.36495(9) 0.60229(7) 0.0204(4) Uani 1 1 d . U . . .
N1 N 0.4947(6) 0.3053(3) 0.7500(2) 0.0270(12) Uani 1 1 d . U . . .
C2 C 0.6105(7) 0.3327(4) 0.7850(3) 0.0261(13) Uani 1 1 d . U . . .
C3 C 0.7524(8) 0.3515(4) 0.7728(4) 0.0363(17) Uani 1 1 d . U . . .
H3 H 0.7826 0.3457 0.7348 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8478(9) 0.3792(5) 0.8186(4) 0.0444(19) Uani 1 1 d . U . . .
H4 H 0.9444 0.3934 0.8116 0.053 Uiso 1 1 calc R U . . .
C5 C 0.8040(9) 0.3864(4) 0.8741(4) 0.0433(18) Uani 1 1 d . U . . .
H5 H 0.8730 0.4044 0.9044 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6658(9) 0.3688(4) 0.8873(3) 0.0416(18) Uani 1 1 d . U . . .
H6 H 0.6374 0.3752 0.9255 0.050 Uiso 1 1 calc R U . . .
C7 C 0.5668(8) 0.3404(4) 0.8414(3) 0.0313(15) Uani 1 1 d . U . . .
N8 N 0.4250(7) 0.3166(3) 0.8422(3) 0.0340(14) Uani 1 1 d . U . . .
C9 C 0.3896(8) 0.2970(4) 0.7862(3) 0.0261(13) Uani 1 1 d . U . . .
C10 C 0.2475(8) 0.2679(4) 0.7638(3) 0.0266(14) Uani 1 1 d . U . . .
C11 C 0.1352(8) 0.2531(4) 0.7983(3) 0.0325(15) Uani 1 1 d . U . . .
H11 H 0.1479 0.2636 0.8388 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0044(9) 0.2229(4) 0.7733(4) 0.0404(18) Uani 1 1 d . U . . .
H12 H -0.0732 0.2121 0.7963 0.048 Uiso 1 1 calc R U . . .
C13 C -0.0099(8) 0.2090(4) 0.7146(3) 0.0379(17) Uani 1 1 d . U . . .
H13 H -0.0985 0.1886 0.6963 0.045 Uiso 1 1 calc R U . . .
C14 C 0.1033(8) 0.2244(4) 0.6825(3) 0.0324(15) Uani 1 1 d . U . . .
H14 H 0.0908 0.2143 0.6418 0.039 Uiso 1 1 calc R U . . .
N15 N 0.2320(6) 0.2532(3) 0.7054(2) 0.0249(12) Uani 1 1 d . U . . .
C16 C 0.5974(7) 0.1699(4) 0.5679(3) 0.0238(13) Uani 1 1 d . U . . .
C17 C 0.5791(8) 0.1198(4) 0.5225(3) 0.0340(16) Uani 1 1 d . U . . .
H17 H 0.5122 0.0804 0.5244 0.041 Uiso 1 1 calc R U . . .
C18 C 0.6585(9) 0.1269(5) 0.4742(3) 0.0395(17) Uani 1 1 d . U . . .
H18 H 0.6453 0.0921 0.4436 0.047 Uiso 1 1 calc R U . . .
C19 C 0.7550(9) 0.1834(4) 0.4703(3) 0.0368(16) Uani 1 1 d . U . . .
H19 H 0.8080 0.1881 0.4372 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7746(8) 0.2341(4) 0.5159(3) 0.0331(16) Uani 1 1 d . U . . .
H20 H 0.8415 0.2735 0.5139 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6969(7) 0.2267(4) 0.5631(3) 0.0264(13) Uani 1 1 d . U . . .
O22 O 0.7156(5) 0.2729(2) 0.6118(2) 0.0266(10) Uani 1 1 d . U . . .
C23 C 0.7454(7) 0.3459(4) 0.6031(3) 0.0266(14) Uani 1 1 d . U . . .
C24 C 0.8896(8) 0.3687(4) 0.6035(3) 0.0369(17) Uani 1 1 d . U . . .
H24 H 0.9670 0.3343 0.6107 0.044 Uiso 1 1 calc R U . . .
C25 C 0.9219(8) 0.4397(4) 0.5937(4) 0.0372(17) Uani 1 1 d . U . . .
H25 H 1.0213 0.4544 0.5931 0.045 Uiso 1 1 calc R U . . .
C26 C 0.8095(7) 0.4908(4) 0.5846(3) 0.0266(14) Uani 1 1 d . U . . .
H26 H 0.8309 0.5403 0.5769 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6642(7) 0.4680(4) 0.5869(3) 0.0250(13) Uani 1 1 d . U . . .
H27 H 0.5876 0.5031 0.5824 0.030 Uiso 1 1 calc R U . . .
C28 C 0.6292(7) 0.3960(4) 0.5957(3) 0.0211(12) Uani 1 1 d . U . . .
C29 C 0.3478(7) 0.1036(4) 0.6124(3) 0.0263(14) Uani 1 1 d . U . . .
C30 C 0.2386(8) 0.1238(4) 0.5676(3) 0.0299(15) Uani 1 1 d . U . . .
H30 H 0.2501 0.1667 0.5454 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1146(9) 0.0810(5) 0.5561(4) 0.0427(18) Uani 1 1 d . U . . .
H31 H 0.0426 0.0946 0.5253 0.051 Uiso 1 1 calc R U . . .
C32 C 0.0928(10) 0.0208(5) 0.5870(4) 0.047(2) Uani 1 1 d . U . . .
H32 H 0.0051 -0.0068 0.5789 0.057 Uiso 1 1 calc R U . . .
C33 C 0.2006(9) -0.0014(5) 0.6314(4) 0.0418(18) Uani 1 1 d . U . . .
H33 H 0.1871 -0.0448 0.6528 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3265(8) 0.0403(4) 0.6441(3) 0.0314(15) Uani 1 1 d . U . . .
H34 H 0.3986 0.0256 0.6745 0.038 Uiso 1 1 calc R U . . .
C35 C 0.6240(7) 0.1154(4) 0.6836(3) 0.0243(13) Uani 1 1 d . U . . .
C36 C 0.6085(9) 0.1237(4) 0.7428(3) 0.0349(16) Uani 1 1 d . U . . .
H36 H 0.5357 0.1555 0.7550 0.042 Uiso 1 1 calc R U . . .
C37 C 0.7002(10) 0.0850(4) 0.7838(3) 0.0423(19) Uani 1 1 d . U . . .
H37 H 0.6885 0.0897 0.8241 0.051 Uiso 1 1 calc R U . . .
C38 C 0.8072(9) 0.0402(4) 0.7664(3) 0.0408(18) Uani 1 1 d . U . . .
H38 H 0.8697 0.0142 0.7948 0.049 Uiso 1 1 calc R U . . .
C39 C 0.8249(9) 0.0325(4) 0.7080(3) 0.0370(17) Uani 1 1 d . U . . .
H39 H 0.9002 0.0019 0.6960 0.044 Uiso 1 1 calc R U . . .
C40 C 0.7309(8) 0.0701(4) 0.6666(3) 0.0324(16) Uani 1 1 d . U . . .
H40 H 0.7412 0.0642 0.6263 0.039 Uiso 1 1 calc R U . . .
C41 C 0.3720(7) 0.3450(3) 0.5262(3) 0.0222(13) Uani 1 1 d . U . . .
C42 C 0.2294(8) 0.3182(4) 0.5153(3) 0.0290(15) Uani 1 1 d . U . . .
H42 H 0.1694 0.3138 0.5464 0.035 Uiso 1 1 calc R U . . .
C43 C 0.1743(8) 0.2980(4) 0.4592(3) 0.0320(16) Uani 1 1 d . U . . .
H43 H 0.0768 0.2800 0.4520 0.038 Uiso 1 1 calc R U . . .
C44 C 0.2609(8) 0.3042(4) 0.4141(3) 0.0304(15) Uani 1 1 d . U . . .
H44 H 0.2242 0.2893 0.3759 0.037 Uiso 1 1 calc R U . . .
C45 C 0.4007(8) 0.3320(4) 0.4246(3) 0.0297(15) Uani 1 1 d . U . . .
H45 H 0.4591 0.3380 0.3931 0.036 Uiso 1 1 calc R U . . .
C46 C 0.4578(8) 0.3516(4) 0.4809(3) 0.0270(14) Uani 1 1 d . U . . .
H46 H 0.5556 0.3693 0.4879 0.032 Uiso 1 1 calc R U . . .
C47 C 0.3461(7) 0.4506(4) 0.6168(3) 0.0219(13) Uani 1 1 d . U . . .
C48 C 0.2969(7) 0.4997(4) 0.5728(3) 0.0295(14) Uani 1 1 d . U . . .
H48 H 0.3111 0.4892 0.5334 0.035 Uiso 1 1 calc R U . . .
C49 C 0.2279(7) 0.5633(4) 0.5861(3) 0.0312(15) Uani 1 1 d . U . . .
H49 H 0.1923 0.5957 0.5556 0.037 Uiso 1 1 calc R U . . .
C50 C 0.2098(8) 0.5809(4) 0.6438(4) 0.0373(17) Uani 1 1 d . U . . .
H50 H 0.1652 0.6256 0.6531 0.045 Uiso 1 1 calc R U . . .
C51 C 0.2578(9) 0.5321(5) 0.6869(4) 0.0422(19) Uani 1 1 d . U . . .
H51 H 0.2438 0.5429 0.7263 0.051 Uiso 1 1 calc R U . . .
C52 C 0.3260(8) 0.4676(4) 0.6740(3) 0.0332(16) Uani 1 1 d . U . . .
H52 H 0.3591 0.4347 0.7045 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.036(5) . ?
Cu1 N15 2.107(6) . ?
Cu1 P2 2.2276(18) . ?
Cu1 P1 2.2593(19) . ?
P1 C16 1.820(7) . ?
P1 C35 1.821(7) . ?
P1 C29 1.825(7) . ?
P2 C47 1.836(7) . ?
P2 C41 1.836(7) . ?
P2 C28 1.845(6) . ?
N1 C9 1.345(9) . ?
N1 C2 1.359(8) . ?
C2 C3 1.399(10) . ?
C2 C7 1.406(10) . ?
C3 C4 1.393(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.419(10) . ?
C6 H6 0.9500 . ?
C7 N8 1.370(10) . ?
N8 C9 1.347(9) . ?
C9 C10 1.450(10) . ?
C10 N15 1.366(8) . ?
C10 C11 1.389(10) . ?
C11 C12 1.388(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(10) . ?
C13 H13 0.9500 . ?
C14 N15 1.347(9) . ?
C14 H14 0.9500 . ?
C16 C17 1.387(9) . ?
C16 C21 1.394(10) . ?
C17 C18 1.398(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(9) . ?
C20 H20 0.9500 . ?
C21 O22 1.402(8) . ?
O22 C23 1.386(8) . ?
C23 C24 1.382(10) . ?
C23 C28 1.402(9) . ?
C24 C25 1.358(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(9) . ?
C27 H27 0.9500 . ?
C29 C34 1.396(10) . ?
C29 C30 1.410(10) . ?
C30 C31 1.382(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.339(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.407(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.370(10) . ?
C35 C36 1.393(9) . ?
C36 C37 1.392(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.369(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(10) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.375(9) . ?
C41 C42 1.391(9) . ?
C42 C43 1.388(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.385(9) . ?
C47 C48 1.396(9) . ?
C48 C49 1.375(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.384(11) . ?
C51 H51 0.9500 . ?
C52 H52 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
N1 Cu1 N15 80.9(2) . . ?
N1 Cu1 P2 113.24(17) . . ?
N15 Cu1 P2 122.01(16) . . ?
N1 Cu1 P1 119.62(17) . . ?
N15 Cu1 P1 105.72(16) . . ?
P2 Cu1 P1 112.30(7) . . ?
C16 P1 C35 102.3(3) . . ?
C16 P1 C29 103.7(3) . . ?
C35 P1 C29 104.1(3) . . ?
C16 P1 Cu1 116.5(2) . . ?
C35 P1 Cu1 114.7(2) . . ?
C29 P1 Cu1 113.9(2) . . ?
C47 P2 C41 103.1(3) . . ?
C47 P2 C28 102.1(3) . . ?
C41 P2 C28 102.1(3) . . ?
C47 P2 Cu1 116.9(2) . . ?
C41 P2 Cu1 116.9(2) . . ?
C28 P2 Cu1 113.6(2) . . ?
C9 N1 C2 103.7(6) . . ?
C9 N1 Cu1 112.7(4) . . ?
C2 N1 Cu1 143.6(5) . . ?
N1 C2 C3 130.9(7) . . ?
N1 C2 C7 107.9(6) . . ?
C3 C2 C7 121.2(6) . . ?
C4 C3 C2 117.4(7) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C5 C4 C3 121.0(8) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 123.0(7) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C7 116.9(7) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
N8 C7 C2 110.0(6) . . ?
N8 C7 C6 129.6(7) . . ?
C2 C7 C6 120.4(7) . . ?
C9 N8 C7 101.8(6) . . ?
N1 C9 N8 116.7(6) . . ?
N1 C9 C10 119.4(6) . . ?
N8 C9 C10 123.9(6) . . ?
N15 C10 C11 121.2(7) . . ?
N15 C10 C9 115.0(6) . . ?
C11 C10 C9 123.8(6) . . ?
C12 C11 C10 119.8(7) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 118.3(7) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 119.8(8) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N15 C14 C13 123.4(7) . . ?
N15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C14 N15 C10 117.4(6) . . ?
C14 N15 Cu1 130.5(5) . . ?
C10 N15 Cu1 112.0(5) . . ?
C17 C16 C21 117.6(6) . . ?
C17 C16 P1 124.4(5) . . ?
C21 C16 P1 118.0(5) . . ?
C16 C17 C18 120.5(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.2(7) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 119.6(7) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C16 122.3(6) . . ?
C20 C21 O22 123.1(6) . . ?
C16 C21 O22 114.5(6) . . ?
C23 O22 C21 118.6(5) . . ?
C24 C23 O22 119.6(6) . . ?
C24 C23 C28 120.9(7) . . ?
O22 C23 C28 119.5(6) . . ?
C25 C24 C23 120.8(7) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.0(7) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 118.9(7) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 121.9(6) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C23 117.4(6) . . ?
C27 C28 P2 122.9(5) . . ?
C23 C28 P2 119.6(5) . . ?
C34 C29 C30 118.4(6) . . ?
C34 C29 P1 122.6(5) . . ?
C30 C29 P1 118.6(5) . . ?
C31 C30 C29 119.8(7) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 122.0(8) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 119.6(8) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 119.9(8) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 120.4(8) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C40 C35 C36 119.6(7) . . ?
C40 C35 P1 123.2(5) . . ?
C36 C35 P1 117.1(5) . . ?
C37 C36 C35 119.6(7) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C36 120.4(7) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.5(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 119.3(7) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C35 C40 C39 120.7(7) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C46 C41 C42 119.4(6) . . ?
C46 C41 P2 123.1(5) . . ?
C42 C41 P2 117.4(5) . . ?
C43 C42 C41 120.4(7) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.0(7) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 119.7(7) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.7(7) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 119.8(6) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C52 C47 C48 118.9(6) . . ?
C52 C47 P2 118.3(5) . . ?
C48 C47 P2 122.7(5) . . ?
C49 C48 C47 120.3(7) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 120.7(7) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C51 C50 C49 118.6(7) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C50 C51 C52 121.1(7) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C47 120.2(7) . . ?
C51 C52 H52 119.9 . . ?
C47 C52 H52 119.9 . . ?

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 N1 C2 C3 178.8(7) . . . . ?
Cu1 N1 C2 C3 -2.4(14) . . . . ?
C9 N1 C2 C7 -0.7(7) . . . . ?
Cu1 N1 C2 C7 178.1(6) . . . . ?
N1 C2 C3 C4 179.6(7) . . . . ?
C7 C2 C3 C4 -1.0(11) . . . . ?
C2 C3 C4 C5 1.1(12) . . . . ?
C3 C4 C5 C6 -1.5(13) . . . . ?
C4 C5 C6 C7 1.5(12) . . . . ?
N1 C2 C7 N8 1.2(8) . . . . ?
C3 C2 C7 N8 -178.4(6) . . . . ?
N1 C2 C7 C6 -179.4(6) . . . . ?
C3 C2 C7 C6 1.1(10) . . . . ?
C5 C6 C7 N8 178.1(7) . . . . ?
C5 C6 C7 C2 -1.3(11) . . . . ?
C2 C7 N8 C9 -1.0(8) . . . . ?
C6 C7 N8 C9 179.5(7) . . . . ?
C2 N1 C9 N8 0.1(8) . . . . ?
Cu1 N1 C9 N8 -179.2(5) . . . . ?
C2 N1 C9 C10 -179.7(6) . . . . ?
Cu1 N1 C9 C10 1.1(8) . . . . ?
C7 N8 C9 N1 0.6(8) . . . . ?
C7 N8 C9 C10 -179.6(6) . . . . ?
N1 C9 C10 N15 -1.9(9) . . . . ?
N8 C9 C10 N15 178.3(6) . . . . ?
N1 C9 C10 C11 175.8(6) . . . . ?
N8 C9 C10 C11 -3.9(11) . . . . ?
N15 C10 C11 C12 -0.1(11) . . . . ?
C9 C10 C11 C12 -177.7(7) . . . . ?
C10 C11 C12 C13 -0.4(11) . . . . ?
C11 C12 C13 C14 0.5(12) . . . . ?
C12 C13 C14 N15 0.0(12) . . . . ?
C13 C14 N15 C10 -0.6(11) . . . . ?
C13 C14 N15 Cu1 175.4(5) . . . . ?
C11 C10 N15 C14 0.6(10) . . . . ?
C9 C10 N15 C14 178.4(6) . . . . ?
C11 C10 N15 Cu1 -176.1(5) . . . . ?
C9 C10 N15 Cu1 1.7(7) . . . . ?
C35 P1 C16 C17 93.0(6) . . . . ?
C29 P1 C16 C17 -15.0(7) . . . . ?
Cu1 P1 C16 C17 -141.0(6) . . . . ?
C35 P1 C16 C21 -87.7(6) . . . . ?
C29 P1 C16 C21 164.2(5) . . . . ?
Cu1 P1 C16 C21 38.2(6) . . . . ?
C21 C16 C17 C18 0.0(10) . . . . ?
P1 C16 C17 C18 179.2(6) . . . . ?
C16 C17 C18 C19 -0.3(12) . . . . ?
C17 C18 C19 C20 0.5(11) . . . . ?
C18 C19 C20 C21 -0.3(11) . . . . ?
C19 C20 C21 C16 -0.1(10) . . . . ?
C19 C20 C21 O22 176.6(6) . . . . ?
C17 C16 C21 C20 0.2(10) . . . . ?
P1 C16 C21 C20 -179.1(5) . . . . ?
C17 C16 C21 O22 -176.8(6) . . . . ?
P1 C16 C21 O22 3.9(8) . . . . ?
C20 C21 O22 C23 35.5(9) . . . . ?
C16 C21 O22 C23 -147.6(6) . . . . ?
C21 O22 C23 C24 -89.2(8) . . . . ?
C21 O22 C23 C28 92.5(7) . . . . ?
O22 C23 C24 C25 178.3(7) . . . . ?
C28 C23 C24 C25 -3.4(12) . . . . ?
C23 C24 C25 C26 1.6(12) . . . . ?
C24 C25 C26 C27 1.3(11) . . . . ?
C25 C26 C27 C28 -2.7(10) . . . . ?
C26 C27 C28 C23 1.0(9) . . . . ?
C26 C27 C28 P2 177.2(5) . . . . ?
C24 C23 C28 C27 2.0(10) . . . . ?
O22 C23 C28 C27 -179.7(6) . . . . ?
C24 C23 C28 P2 -174.3(6) . . . . ?
O22 C23 C28 P2 4.0(8) . . . . ?
C47 P2 C28 C27 -16.6(6) . . . . ?
C41 P2 C28 C27 89.9(6) . . . . ?
Cu1 P2 C28 C27 -143.4(5) . . . . ?
C47 P2 C28 C23 159.5(5) . . . . ?
C41 P2 C28 C23 -94.1(5) . . . . ?
Cu1 P2 C28 C23 32.7(6) . . . . ?
C16 P1 C29 C34 122.0(6) . . . . ?
C35 P1 C29 C34 15.2(6) . . . . ?
Cu1 P1 C29 C34 -110.4(5) . . . . ?
C16 P1 C29 C30 -65.9(6) . . . . ?
C35 P1 C29 C30 -172.7(5) . . . . ?
Cu1 P1 C29 C30 61.7(6) . . . . ?
C34 C29 C30 C31 -0.2(10) . . . . ?
P1 C29 C30 C31 -172.6(5) . . . . ?
C29 C30 C31 C32 1.2(11) . . . . ?
C30 C31 C32 C33 -2.0(12) . . . . ?
C31 C32 C33 C34 1.8(12) . . . . ?
C32 C33 C34 C29 -0.9(11) . . . . ?
C30 C29 C34 C33 0.1(10) . . . . ?
P1 C29 C34 C33 172.1(5) . . . . ?
C16 P1 C35 C40 -21.2(7) . . . . ?
C29 P1 C35 C40 86.6(6) . . . . ?
Cu1 P1 C35 C40 -148.3(5) . . . . ?
C16 P1 C35 C36 158.5(6) . . . . ?
C29 P1 C35 C36 -93.7(6) . . . . ?
Cu1 P1 C35 C36 31.4(6) . . . . ?
C40 C35 C36 C37 -1.0(11) . . . . ?
P1 C35 C36 C37 179.3(6) . . . . ?
C35 C36 C37 C38 1.4(12) . . . . ?
C36 C37 C38 C39 -0.4(13) . . . . ?
C37 C38 C39 C40 -1.0(12) . . . . ?
C36 C35 C40 C39 -0.4(11) . . . . ?
P1 C35 C40 C39 179.4(6) . . . . ?
C38 C39 C40 C35 1.3(12) . . . . ?
C47 P2 C41 C46 108.1(6) . . . . ?
C28 P2 C41 C46 2.3(6) . . . . ?
Cu1 P2 C41 C46 -122.2(5) . . . . ?
C47 P2 C41 C42 -75.6(6) . . . . ?
C28 P2 C41 C42 178.7(5) . . . . ?
Cu1 P2 C41 C42 54.2(6) . . . . ?
C46 C41 C42 C43 0.3(11) . . . . ?
P2 C41 C42 C43 -176.3(6) . . . . ?
C41 C42 C43 C44 0.2(11) . . . . ?
C42 C43 C44 C45 -1.6(11) . . . . ?
C43 C44 C45 C46 2.4(11) . . . . ?
C42 C41 C46 C45 0.6(10) . . . . ?
P2 C41 C46 C45 176.9(5) . . . . ?
C44 C45 C46 C41 -2.0(11) . . . . ?
C41 P2 C47 C52 155.8(5) . . . . ?
C28 P2 C47 C52 -98.6(6) . . . . ?
Cu1 P2 C47 C52 26.1(6) . . . . ?
C41 P2 C47 C48 -25.3(6) . . . . ?
C28 P2 C47 C48 80.3(6) . . . . ?
Cu1 P2 C47 C48 -155.0(5) . . . . ?
C52 C47 C48 C49 -0.8(10) . . . . ?
P2 C47 C48 C49 -179.7(5) . . . . ?
C47 C48 C49 C50 1.9(10) . . . . ?
C48 C49 C50 C51 -2.2(11) . . . . ?
C49 C50 C51 C52 1.5(12) . . . . ?
C50 C51 C52 C47 -0.5(12) . . . . ?
C48 C47 C52 C51 0.2(11) . . . . ?
P2 C47 C52 C51 179.1(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19 N8 0.95 2.54 3.476(10) 170.8 4_665

_refine_diff_density_max         2.971
_refine_diff_density_min         -1.689
_refine_diff_density_rms         0.205

_shelxl_version_number           2013-2


# start Validation Reply Form
_vrf_DIFMX01_sb723_hy_compound_13 
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: due to the bad quality of the crystal high positive
and negative residual density near Cu
;
_vrf_PLAT097_sb723_hy_compound_13 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.97 eA-3  
RESPONSE: due to the bad quality of the crystal high positive
and negative residual density near Cu
;
_vrf_PLAT971_sb723_hy_compound_13 
;
PROBLEM: Check Calcd Residual Density  0.99A From     Cu1       2.89 eA-3  
RESPONSE: due to the bad quality of the crystal high positive
and negative residual density near Cu
;
# end Validation Reply Form
#==============================================================================
#_eof # End of Crystallographic Information File

####################################################################### 
# 
# 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_sb722_hy_compound_12
_database_code_depnum_ccdc_archive 'CCDC 1047158'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C112 H96 Cu4 N10 P8, 2(B F4), 2(C H2 Cl2)'
_chemical_formula_sum            'C114 H100 B2 Cl4 Cu4 F8 N10 P8'
_chemical_formula_weight         2427.37

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   15.264(2)
_cell_length_b                   22.970(3)
_cell_length_c                   17.299(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.43(1)
_cell_angle_gamma                90
_cell_volume                     5565.2(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    337
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plates
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.032
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7984
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_process_details   'SADABS (Sheldrcik, 2008)'

_exptl_special_details           
;
 dx = 40 mm, 40 sec./deg., 1 deg., 3 sets, 436 frames
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in φ and ω, 1°'
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            56450
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.553
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12758
_reflns_number_gt                10071
_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       Collect
_computing_cell_refinement       EVALCCD
_computing_data_reduction        EVALCCD
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    Shelxtl-Plus
_computing_publication_material  publCIF

_refine_special_details          
;
 dichloromethane disordered, use of constraints (EADP) and restraints
(SADI, DFIX, SIMU) in the refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0467P)²+8.8275P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     heavy
_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         12758
_refine_ls_number_parameters     693
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.054
_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 0.69576(2) 0.38877(2) 0.71080(2) 0.01673(8) Uani 1 1 d . . . . .
Cu2 Cu 0.64502(2) 0.51892(2) 0.59337(2) 0.01612(8) Uani 1 1 d . . . . .
P1 P 0.78031(5) 0.36026(3) 0.63760(4) 0.01925(15) Uani 1 1 d . . . . .
P2 P 0.78584(5) 0.49141(3) 0.58574(4) 0.01900(15) Uani 1 1 d . . . . .
P3 P 0.73284(5) 0.44077(3) 0.82591(4) 0.01519(13) Uani 1 1 d . . . . .
P4 P 0.66193(5) 0.55417(3) 0.72322(4) 0.01521(14) Uani 1 1 d . . . . .
N1 N 0.57187(15) 0.40732(9) 0.61449(13) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.53657(15) 0.44944(9) 0.55814(13) 0.0169(4) Uani 1 1 d . . . . .
N3 N 0.45069(16) 0.43265(9) 0.50359(14) 0.0179(4) Uani 1 1 d . . . . .
N4 N 0.43069(16) 0.37899(9) 0.52379(14) 0.0197(5) Uani 1 1 d . . . . .
C5 C 0.50697(18) 0.36471(11) 0.59182(16) 0.0172(5) Uani 1 1 d . . . . .
C6 C 0.52768(19) 0.31070(11) 0.64010(17) 0.0197(5) Uani 1 1 d . . . . .
C7 C 0.4669(2) 0.26327(12) 0.6190(2) 0.0288(6) Uani 1 1 d . . . . .
H7 H 0.4076 0.2644 0.5715 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4949(3) 0.21420(14) 0.6689(2) 0.0389(8) Uani 1 1 d . . . . .
H8 H 0.4548 0.1808 0.6563 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5809(3) 0.21406(14) 0.7367(2) 0.0373(8) Uani 1 1 d . . . . .
H9 H 0.6013 0.1806 0.7716 0.045 Uiso 1 1 calc R U . . .
C10 C 0.6379(2) 0.26323(13) 0.75376(19) 0.0296(7) Uani 1 1 d . . . . .
H10 H 0.6973 0.2628 0.8011 0.036 Uiso 1 1 calc R U . . .
N11 N 0.61315(17) 0.31113(10) 0.70671(15) 0.0211(5) Uani 1 1 d . . . . .
C12 C 0.8057(2) 0.41412(12) 0.56946(18) 0.0237(6) Uani 1 1 d . . . . .
H12A H 0.8733 0.4095 0.5774 0.028 Uiso 1 1 calc R U . . .
H12B H 0.7659 0.4042 0.5101 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8936(2) 0.32366(12) 0.69265(19) 0.0238(6) Uani 1 1 d . . . . .
C14 C 0.9296(2) 0.32018(15) 0.7796(2) 0.0337(7) Uani 1 1 d . . . . .
H14 H 0.8940 0.3359 0.8089 0.040 Uiso 1 1 calc R U . . .
C15 C 1.0169(3) 0.29405(18) 0.8242(2) 0.0492(10) Uani 1 1 d . . . . .
H15 H 1.0415 0.2925 0.8839 0.059 Uiso 1 1 calc R U . . .
C16 C 1.0681(3) 0.27035(18) 0.7824(3) 0.0499(10) Uani 1 1 d . . . . .
H16 H 1.1278 0.2521 0.8131 0.060 Uiso 1 1 calc R U . . .
C17 C 1.0328(2) 0.27309(16) 0.6956(2) 0.0408(8) Uani 1 1 d . . . . .
H17 H 1.0682 0.2565 0.6666 0.049 Uiso 1 1 calc R U . . .
C18 C 0.9463(2) 0.29992(14) 0.6506(2) 0.0320(7) Uani 1 1 d . . . . .
H18 H 0.9228 0.3022 0.5909 0.038 Uiso 1 1 calc R U . . .
C19 C 0.7082(2) 0.30676(13) 0.5607(2) 0.0273(6) Uani 1 1 d . . . . .
C20 C 0.6328(2) 0.32519(17) 0.4873(2) 0.0362(8) Uani 1 1 d . . . . .
H20 H 0.6254 0.3654 0.4736 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5686(3) 0.2853(2) 0.4343(3) 0.0588(13) Uani 1 1 d . . . . .
H21 H 0.5179 0.2983 0.3844 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5783(3) 0.2271(2) 0.4540(4) 0.0759(17) Uani 1 1 d . . . . .
H22 H 0.5338 0.2000 0.4181 0.091 Uiso 1 1 calc R U . . .
C23 C 0.6522(3) 0.20818(18) 0.5255(4) 0.0656(14) Uani 1 1 d . . . . .
H23 H 0.6590 0.1678 0.5383 0.079 Uiso 1 1 calc R U . . .
C24 C 0.7175(3) 0.24765(15) 0.5796(3) 0.0432(9) Uani 1 1 d . . . . .
H24 H 0.7681 0.2342 0.6292 0.052 Uiso 1 1 calc R U . . .
C25 C 0.8917(2) 0.51247(13) 0.67860(18) 0.0233(6) Uani 1 1 d . . . . .
C26 C 0.9649(2) 0.47440(14) 0.72429(19) 0.0284(6) Uani 1 1 d . . . . .
H26 H 0.9615 0.4348 0.7075 0.034 Uiso 1 1 calc R U . . .
C27 C 1.0432(2) 0.49374(16) 0.7945(2) 0.0368(8) Uani 1 1 d . . . . .
H27 H 1.0930 0.4675 0.8252 0.044 Uiso 1 1 calc R U . . .
C28 C 1.0481(2) 0.55105(17) 0.8193(2) 0.0407(8) Uani 1 1 d . . . . .
H28 H 1.1010 0.5642 0.8674 0.049 Uiso 1 1 calc R U . . .
C29 C 0.9760(3) 0.58944(16) 0.7741(2) 0.0408(8) Uani 1 1 d . . . . .
H29 H 0.9799 0.6290 0.7910 0.049 Uiso 1 1 calc R U . . .
C30 C 0.8982(2) 0.57035(14) 0.7042(2) 0.0319(7) Uani 1 1 d . . . . .
H30 H 0.8489 0.5970 0.6737 0.038 Uiso 1 1 calc R U . . .
C31 C 0.8101(2) 0.52435(13) 0.49923(18) 0.0258(6) Uani 1 1 d . . . . .
C32 C 0.8693(2) 0.49924(15) 0.4651(2) 0.0336(7) Uani 1 1 d . . . . .
H32 H 0.9039 0.4649 0.4896 0.040 Uiso 1 1 calc R U . . .
C33 C 0.8785(3) 0.52404(18) 0.3952(2) 0.0435(9) Uani 1 1 d . . . . .
H33 H 0.9191 0.5064 0.3723 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8294(3) 0.5737(2) 0.3590(3) 0.0581(12) Uani 1 1 d . . . . .
H34 H 0.8346 0.5899 0.3105 0.070 Uiso 1 1 calc R U . . .
C35 C 0.7721(3) 0.5999(2) 0.3942(3) 0.0679(15) Uani 1 1 d . . . . .
H35 H 0.7390 0.6349 0.3704 0.081 Uiso 1 1 calc R U . . .
C36 C 0.7628(3) 0.57531(17) 0.4642(3) 0.0478(10) Uani 1 1 d . . . . .
H36 H 0.7236 0.5937 0.4880 0.057 Uiso 1 1 calc R U . . .
C37 C 0.75185(19) 0.51956(11) 0.81818(16) 0.0173(5) Uani 1 1 d . . . . .
H37A H 0.8160 0.5256 0.8180 0.021 Uiso 1 1 calc R U . . .
H37B H 0.7507 0.5391 0.8688 0.021 Uiso 1 1 calc R U . . .
C38 C 0.64600(19) 0.43768(11) 0.87362(17) 0.0183(5) Uani 1 1 d . . . . .
C39 C 0.6695(2) 0.45808(12) 0.95567(18) 0.0235(6) Uani 1 1 d . . . . .
H39 H 0.7313 0.4734 0.9873 0.028 Uiso 1 1 calc R U . . .
C40 C 0.6020(2) 0.45570(13) 0.99047(19) 0.0307(7) Uani 1 1 d . . . . .
H40 H 0.6176 0.4696 1.0461 0.037 Uiso 1 1 calc R U . . .
C41 C 0.5119(2) 0.43323(13) 0.9446(2) 0.0330(7) Uani 1 1 d . . . . .
H41 H 0.4664 0.4311 0.9692 0.040 Uiso 1 1 calc R U . . .
C42 C 0.4881(2) 0.41389(13) 0.8629(2) 0.0290(7) Uani 1 1 d . . . . .
H42 H 0.4259 0.3993 0.8311 0.035 Uiso 1 1 calc R U . . .
C43 C 0.5553(2) 0.41588(12) 0.82739(18) 0.0216(6) Uani 1 1 d . . . . .
H43 H 0.5391 0.4023 0.7715 0.026 Uiso 1 1 calc R U . . .
C44 C 0.84199(19) 0.41523(12) 0.91040(16) 0.0188(5) Uani 1 1 d . . . . .
C45 C 0.9310(2) 0.43903(13) 0.92743(18) 0.0257(6) Uani 1 1 d . . . . .
H45 H 0.9358 0.4744 0.9009 0.031 Uiso 1 1 calc R U . . .
C46 C 1.0137(2) 0.41179(15) 0.9830(2) 0.0346(7) Uani 1 1 d . . . . .
H46 H 1.0744 0.4284 0.9936 0.041 Uiso 1 1 calc R U . . .
C47 C 1.0073(2) 0.36104(15) 1.0223(2) 0.0381(8) Uani 1 1 d . . . . .
H47 H 1.0637 0.3425 1.0601 0.046 Uiso 1 1 calc R U . . .
C48 C 0.9185(2) 0.33669(15) 1.0069(2) 0.0362(8) Uani 1 1 d . . . . .
H48 H 0.9141 0.3016 1.0343 0.043 Uiso 1 1 calc R U . . .
C49 C 0.8366(2) 0.36372(13) 0.95143(19) 0.0278(6) Uani 1 1 d . . . . .
H49 H 0.7760 0.3471 0.9411 0.033 Uiso 1 1 calc R U . . .
C50 C 0.55157(19) 0.55273(11) 0.74082(17) 0.0184(5) Uani 1 1 d . . . . .
C51 C 0.5500(2) 0.56591(11) 0.81919(17) 0.0208(5) Uani 1 1 d . . . . .
H51 H 0.6079 0.5745 0.8658 0.025 Uiso 1 1 calc R U . . .
C52 C 0.4644(2) 0.56647(13) 0.82907(19) 0.0277(6) Uani 1 1 d . . . . .
H52 H 0.4636 0.5762 0.8822 0.033 Uiso 1 1 calc R U . . .
C53 C 0.3798(2) 0.55289(15) 0.7620(2) 0.0338(7) Uani 1 1 d . . . . .
H53 H 0.3215 0.5523 0.7695 0.041 Uiso 1 1 calc R U . . .
C54 C 0.3804(2) 0.54031(15) 0.6843(2) 0.0340(7) Uani 1 1 d . . . . .
H54 H 0.3222 0.5319 0.6380 0.041 Uiso 1 1 calc R U . . .
C55 C 0.4663(2) 0.53996(13) 0.67368(18) 0.0244(6) Uani 1 1 d . . . . .
H55 H 0.4664 0.5309 0.6201 0.029 Uiso 1 1 calc R U . . .
C56 C 0.69500(18) 0.63152(11) 0.74206(17) 0.0182(5) Uani 1 1 d . . . . .
C57 C 0.7279(2) 0.65759(12) 0.82115(18) 0.0222(6) Uani 1 1 d . . . . .
H57 H 0.7409 0.6343 0.8699 0.027 Uiso 1 1 calc R U . . .
C58 C 0.7420(2) 0.71728(12) 0.82938(19) 0.0262(6) Uani 1 1 d . . . . .
H58 H 0.7646 0.7347 0.8837 0.031 Uiso 1 1 calc R U . . .
C59 C 0.7231(2) 0.75167(13) 0.7588(2) 0.0292(7) Uani 1 1 d . . . . .
H59 H 0.7316 0.7927 0.7646 0.035 Uiso 1 1 calc R U . . .
C60 C 0.6920(2) 0.72627(13) 0.6800(2) 0.0296(7) Uani 1 1 d . . . . .
H60 H 0.6798 0.7498 0.6316 0.036 Uiso 1 1 calc R U . . .
C61 C 0.6785(2) 0.66624(12) 0.67139(18) 0.0249(6) Uani 1 1 d . . . . .
H61 H 0.6580 0.6489 0.6172 0.030 Uiso 1 1 calc R U . . .
B1 B 0.2694(3) 0.13704(17) 0.4554(2) 0.0340(8) Uani 1 1 d . . . . .
F1 F 0.36597(16) 0.13883(12) 0.50195(16) 0.0642(7) Uani 1 1 d . . . . .
F2 F 0.23365(18) 0.09070(10) 0.48591(16) 0.0586(6) Uani 1 1 d . . . . .
F3 F 0.2497(2) 0.12959(12) 0.37149(14) 0.0688(7) Uani 1 1 d . . . . .
F4 F 0.22965(18) 0.18822(10) 0.46851(14) 0.0598(6) Uani 1 1 d . . . . .
C1C C 1.0912(4) 0.6517(4) 0.6373(5) 0.103(3) Uiso 0.760(3) 1 d D . P A 1
H1C1 H 1.0863 0.6817 0.6766 0.124 Uiso 0.760(3) 1 calc R U P A 1
H1C2 H 1.1038 0.6137 0.6666 0.124 Uiso 0.760(3) 1 calc R U P A 1
Cl1 Cl 0.98479(14) 0.64855(11) 0.54806(15) 0.1028(8) Uani 0.760(3) 1 d D U P A
1
Cl2 Cl 1.18370(13) 0.66900(10) 0.60712(14) 0.0988(8) Uani 0.760(3) 1 d D U P A
1
C1C' C 1.0833(16) 0.6891(10) 0.6394(7) 0.103(3) Uiso 0.240(3) 1 d D . P A 2
H1C3 H 1.0255 0.6872 0.6521 0.124 Uiso 0.240(3) 1 calc R U P A 2
H1C4 H 1.1047 0.7301 0.6440 0.124 Uiso 0.240(3) 1 calc R U P A 2
Cl1' Cl 1.0594(7) 0.6625(5) 0.5404(6) 0.155(3) Uani 0.240(3) 1 d D U P A 2
Cl2' Cl 1.1728(6) 0.6456(5) 0.7084(6) 0.156(3) Uani 0.240(3) 1 d D U P A 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
Cu1 N1 2.007(2) . ?
Cu1 N11 2.169(2) . ?
Cu1 P3 2.1946(8) . ?
Cu1 P1 2.2354(8) . ?
Cu2 N3 2.058(2) 3_666 ?
Cu2 N2 2.204(2) . ?
Cu2 P2 2.2940(8) . ?
Cu2 P4 2.3037(8) . ?
P1 C13 1.815(3) . ?
P1 C19 1.824(3) . ?
P1 C12 1.853(3) . ?
P2 C25 1.834(3) . ?
P2 C31 1.841(3) . ?
P2 C12 1.842(3) . ?
P3 C38 1.820(3) . ?
P3 C44 1.822(3) . ?
P3 C37 1.846(3) . ?
P4 C50 1.827(3) . ?
P4 C56 1.840(3) . ?
P4 C37 1.850(3) . ?
N1 N2 1.326(3) . ?
N1 C5 1.336(3) . ?
N2 N3 1.332(3) . ?
N3 N4 1.349(3) . ?
N3 Cu2 2.058(2) 3_666 ?
N4 C5 1.326(3) . ?
C5 C6 1.458(4) . ?
C6 N11 1.354(4) . ?
C6 C7 1.383(4) . ?
C7 C8 1.380(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 N11 1.331(4) . ?
C10 H10 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.383(4) . ?
C13 C18 1.393(4) . ?
C14 C15 1.384(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.391(5) . ?
C19 C20 1.398(5) . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.391(4) . ?
C25 C30 1.393(4) . ?
C26 C27 1.396(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.382(5) . ?
C31 C32 1.386(4) . ?
C32 C33 1.393(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.388(4) . ?
C38 C39 1.399(4) . ?
C39 C40 1.386(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.383(4) . ?
C44 C49 1.399(4) . ?
C45 C46 1.394(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.372(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.388(4) . ?
C50 C51 1.398(4) . ?
C51 C52 1.383(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.386(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.394(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.392(4) . ?
C56 C61 1.396(4) . ?
C57 C58 1.386(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.382(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.393(4) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
B1 F3 1.370(4) . ?
B1 F1 1.371(4) . ?
B1 F4 1.383(4) . ?
B1 F2 1.393(4) . ?
C1C Cl2 1.735(6) . ?
C1C Cl1 1.741(6) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C1C' Cl1' 1.717(8) . ?
C1C' Cl2' 1.730(9) . ?
C1C' H1C3 0.9900 . ?
C1C' H1C4 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N11 78.69(9) . . ?
N1 Cu1 P3 117.10(6) . . ?
N11 Cu1 P3 114.46(6) . . ?
N1 Cu1 P1 99.07(6) . . ?
N11 Cu1 P1 101.52(6) . . ?
P3 Cu1 P1 132.43(3) . . ?
N3 Cu2 N2 87.38(8) 3_666 . ?
N3 Cu2 P2 118.66(6) 3_666 . ?
N2 Cu2 P2 113.74(6) . . ?
N3 Cu2 P4 111.88(6) 3_666 . ?
N2 Cu2 P4 107.75(6) . . ?
P2 Cu2 P4 114.12(3) . . ?
C13 P1 C19 104.08(13) . . ?
C13 P1 C12 104.25(13) . . ?
C19 P1 C12 101.78(14) . . ?
C13 P1 Cu1 118.85(10) . . ?
C19 P1 Cu1 107.07(9) . . ?
C12 P1 Cu1 118.62(9) . . ?
C25 P2 C31 102.21(13) . . ?
C25 P2 C12 104.28(14) . . ?
C31 P2 C12 99.97(13) . . ?
C25 P2 Cu2 113.37(9) . . ?
C31 P2 Cu2 115.43(10) . . ?
C12 P2 Cu2 119.33(10) . . ?
C38 P3 C44 102.84(12) . . ?
C38 P3 C37 103.59(12) . . ?
C44 P3 C37 104.71(12) . . ?
C38 P3 Cu1 114.74(9) . . ?
C44 P3 Cu1 112.10(9) . . ?
C37 P3 Cu1 117.33(9) . . ?
C50 P4 C56 101.19(12) . . ?
C50 P4 C37 104.59(12) . . ?
C56 P4 C37 101.73(12) . . ?
C50 P4 Cu2 113.75(9) . . ?
C56 P4 Cu2 115.37(9) . . ?
C37 P4 Cu2 118.09(9) . . ?
N2 N1 C5 106.4(2) . . ?
N2 N1 Cu1 137.59(17) . . ?
C5 N1 Cu1 115.60(17) . . ?
N1 N2 N3 107.9(2) . . ?
N1 N2 Cu2 106.50(15) . . ?
N3 N2 Cu2 145.61(17) . . ?
N2 N3 N4 110.0(2) . . ?
N2 N3 Cu2 126.91(17) . 3_666 ?
N4 N3 Cu2 123.00(17) . 3_666 ?
C5 N4 N3 104.3(2) . . ?
N4 C5 N1 111.5(2) . . ?
N4 C5 C6 129.2(2) . . ?
N1 C5 C6 119.3(2) . . ?
N11 C6 C7 123.3(3) . . ?
N11 C6 C5 113.4(2) . . ?
C7 C6 C5 123.3(3) . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N11 C10 C9 122.9(3) . . ?
N11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 N11 C6 117.2(2) . . ?
C10 N11 Cu1 129.8(2) . . ?
C6 N11 Cu1 112.62(17) . . ?
P2 C12 P1 117.20(14) . . ?
P2 C12 H12A 108.0 . . ?
P1 C12 H12A 108.0 . . ?
P2 C12 H12B 108.0 . . ?
P1 C12 H12B 108.0 . . ?
H12A C12 H12B 107.2 . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 P1 118.8(2) . . ?
C18 C13 P1 122.3(2) . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C24 C19 C20 118.6(3) . . ?
C24 C19 P1 120.7(3) . . ?
C20 C19 P1 119.9(2) . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 119.8(4) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C30 118.7(3) . . ?
C26 C25 P2 124.1(2) . . ?
C30 C25 P2 117.2(2) . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.5(3) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C36 C31 C32 118.7(3) . . ?
C36 C31 P2 117.8(2) . . ?
C32 C31 P2 123.4(2) . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.1(3) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.6(3) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
P3 C37 P4 113.78(14) . . ?
P3 C37 H37A 108.8 . . ?
P4 C37 H37A 108.8 . . ?
P3 C37 H37B 108.8 . . ?
P4 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C43 C38 C39 120.0(2) . . ?
C43 C38 P3 119.5(2) . . ?
C39 C38 P3 120.5(2) . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C38 C43 C42 120.0(3) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C49 118.5(3) . . ?
C45 C44 P3 123.4(2) . . ?
C49 C44 P3 117.4(2) . . ?
C44 C45 C46 120.9(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 120.0(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.2(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C44 120.8(3) . . ?
C48 C49 H49 119.6 . . ?
C44 C49 H49 119.6 . . ?
C55 C50 C51 119.0(3) . . ?
C55 C50 P4 119.0(2) . . ?
C51 C50 P4 122.0(2) . . ?
C52 C51 C50 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 120.4(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.1(3) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C50 C55 C54 120.4(3) . . ?
C50 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C57 C56 C61 118.9(2) . . ?
C57 C56 P4 123.8(2) . . ?
C61 C56 P4 117.1(2) . . ?
C58 C57 C56 120.5(3) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C59 C58 C57 120.3(3) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C60 C59 C58 119.9(3) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 C61 120.1(3) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C56 120.3(3) . . ?
C60 C61 H61 119.9 . . ?
C56 C61 H61 119.9 . . ?
F3 B1 F1 111.0(3) . . ?
F3 B1 F4 110.7(3) . . ?
F1 B1 F4 108.5(3) . . ?
F3 B1 F2 110.6(3) . . ?
F1 B1 F2 107.0(3) . . ?
F4 B1 F2 108.9(3) . . ?
Cl2 C1C Cl1 109.1(4) . . ?
Cl2 C1C H1C1 109.9 . . ?
Cl1 C1C H1C1 109.9 . . ?
Cl2 C1C H1C2 109.9 . . ?
Cl1 C1C H1C2 109.9 . . ?
H1C1 C1C H1C2 108.3 . . ?
Cl1' C1C' Cl2' 106.2(8) . . ?
Cl1' C1C' H1C3 110.5 . . ?
Cl2' C1C' H1C3 110.5 . . ?
Cl1' C1C' H1C4 110.5 . . ?
Cl2' C1C' H1C4 110.5 . . ?
H1C3 C1C' H1C4 108.7 . . ?

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
C5 N1 N2 N3 1.4(3) . . . . ?
Cu1 N1 N2 N3 172.92(19) . . . . ?
C5 N1 N2 Cu2 -178.56(16) . . . . ?
Cu1 N1 N2 Cu2 -7.0(3) . . . . ?
N1 N2 N3 N4 -1.0(3) . . . . ?
Cu2 N2 N3 N4 178.9(2) . . . . ?
N1 N2 N3 Cu2 175.00(16) . . . 3_666 ?
Cu2 N2 N3 Cu2 -5.1(4) . . . 3_666 ?
N2 N3 N4 C5 0.2(3) . . . . ?
Cu2 N3 N4 C5 -175.99(17) 3_666 . . . ?
N3 N4 C5 N1 0.7(3) . . . . ?
N3 N4 C5 C6 -177.6(3) . . . . ?
N2 N1 C5 N4 -1.3(3) . . . . ?
Cu1 N1 C5 N4 -175.00(17) . . . . ?
N2 N1 C5 C6 177.2(2) . . . . ?
Cu1 N1 C5 C6 3.5(3) . . . . ?
N4 C5 C6 N11 -179.9(3) . . . . ?
N1 C5 C6 N11 1.9(4) . . . . ?
N4 C5 C6 C7 1.3(5) . . . . ?
N1 C5 C6 C7 -176.8(3) . . . . ?
N11 C6 C7 C8 0.5(5) . . . . ?
C5 C6 C7 C8 179.1(3) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 N11 -0.4(5) . . . . ?
C9 C10 N11 C6 0.7(4) . . . . ?
C9 C10 N11 Cu1 -171.7(2) . . . . ?
C7 C6 N11 C10 -0.7(4) . . . . ?
C5 C6 N11 C10 -179.5(2) . . . . ?
C7 C6 N11 Cu1 172.9(2) . . . . ?
C5 C6 N11 Cu1 -5.9(3) . . . . ?
C25 P2 C12 P1 79.35(18) . . . . ?
C31 P2 C12 P1 -175.20(17) . . . . ?
Cu2 P2 C12 P1 -48.4(2) . . . . ?
C13 P1 C12 P2 -120.27(17) . . . . ?
C19 P1 C12 P2 131.70(17) . . . . ?
Cu1 P1 C12 P2 14.6(2) . . . . ?
C19 P1 C13 C14 -126.1(3) . . . . ?
C12 P1 C13 C14 127.6(3) . . . . ?
Cu1 P1 C13 C14 -7.2(3) . . . . ?
C19 P1 C13 C18 55.2(3) . . . . ?
C12 P1 C13 C18 -51.2(3) . . . . ?
Cu1 P1 C13 C18 174.1(2) . . . . ?
C18 C13 C14 C15 0.6(5) . . . . ?
P1 C13 C14 C15 -178.2(3) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
C14 C15 C16 C17 0.7(7) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C16 C17 C18 C13 -0.9(5) . . . . ?
C14 C13 C18 C17 0.4(5) . . . . ?
P1 C13 C18 C17 179.2(3) . . . . ?
C13 P1 C19 C24 34.6(3) . . . . ?
C12 P1 C19 C24 142.7(3) . . . . ?
Cu1 P1 C19 C24 -92.1(3) . . . . ?
C13 P1 C19 C20 -155.4(2) . . . . ?
C12 P1 C19 C20 -47.2(3) . . . . ?
Cu1 P1 C19 C20 78.0(2) . . . . ?
C24 C19 C20 C21 -0.1(5) . . . . ?
P1 C19 C20 C21 -170.4(3) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C20 C21 C22 C23 -0.9(7) . . . . ?
C21 C22 C23 C24 1.0(7) . . . . ?
C20 C19 C24 C23 0.1(5) . . . . ?
P1 C19 C24 C23 170.4(3) . . . . ?
C22 C23 C24 C19 -0.6(6) . . . . ?
C31 P2 C25 C26 -106.2(3) . . . . ?
C12 P2 C25 C26 -2.5(3) . . . . ?
Cu2 P2 C25 C26 128.9(2) . . . . ?
C31 P2 C25 C30 73.8(3) . . . . ?
C12 P2 C25 C30 177.6(2) . . . . ?
Cu2 P2 C25 C30 -51.1(2) . . . . ?
C30 C25 C26 C27 0.1(4) . . . . ?
P2 C25 C26 C27 -179.9(2) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C26 C27 C28 C29 -0.7(5) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C25 -0.2(5) . . . . ?
C26 C25 C30 C29 -0.2(5) . . . . ?
P2 C25 C30 C29 179.8(3) . . . . ?
C25 P2 C31 C36 -102.5(3) . . . . ?
C12 P2 C31 C36 150.4(3) . . . . ?
Cu2 P2 C31 C36 21.0(3) . . . . ?
C25 P2 C31 C32 80.8(3) . . . . ?
C12 P2 C31 C32 -26.3(3) . . . . ?
Cu2 P2 C31 C32 -155.7(2) . . . . ?
C36 C31 C32 C33 -2.0(5) . . . . ?
P2 C31 C32 C33 174.7(3) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C33 C34 C35 1.6(7) . . . . ?
C33 C34 C35 C36 -1.5(7) . . . . ?
C32 C31 C36 C35 2.0(6) . . . . ?
P2 C31 C36 C35 -174.8(4) . . . . ?
C34 C35 C36 C31 -0.3(7) . . . . ?
C38 P3 C37 P4 -84.05(16) . . . . ?
C44 P3 C37 P4 168.50(14) . . . . ?
Cu1 P3 C37 P4 43.51(16) . . . . ?
C50 P4 C37 P3 69.29(16) . . . . ?
C56 P4 C37 P3 174.29(14) . . . . ?
Cu2 P4 C37 P3 -58.35(16) . . . . ?
C44 P3 C38 C43 -137.0(2) . . . . ?
C37 P3 C38 C43 114.1(2) . . . . ?
Cu1 P3 C38 C43 -15.0(2) . . . . ?
C44 P3 C38 C39 44.2(2) . . . . ?
C37 P3 C38 C39 -64.7(2) . . . . ?
Cu1 P3 C38 C39 166.17(19) . . . . ?
C43 C38 C39 C40 0.7(4) . . . . ?
P3 C38 C39 C40 179.5(2) . . . . ?
C38 C39 C40 C41 0.1(4) . . . . ?
C39 C40 C41 C42 -1.1(5) . . . . ?
C40 C41 C42 C43 1.3(5) . . . . ?
C39 C38 C43 C42 -0.5(4) . . . . ?
P3 C38 C43 C42 -179.3(2) . . . . ?
C41 C42 C43 C38 -0.5(4) . . . . ?
C38 P3 C44 C45 -140.4(2) . . . . ?
C37 P3 C44 C45 -32.4(3) . . . . ?
Cu1 P3 C44 C45 95.8(2) . . . . ?
C38 P3 C44 C49 49.2(2) . . . . ?
C37 P3 C44 C49 157.2(2) . . . . ?
Cu1 P3 C44 C49 -74.6(2) . . . . ?
C49 C44 C45 C46 1.2(4) . . . . ?
P3 C44 C45 C46 -169.1(2) . . . . ?
C44 C45 C46 C47 -0.7(5) . . . . ?
C45 C46 C47 C48 0.0(5) . . . . ?
C46 C47 C48 C49 0.3(5) . . . . ?
C47 C48 C49 C44 0.2(5) . . . . ?
C45 C44 C49 C48 -0.9(4) . . . . ?
P3 C44 C49 C48 169.9(2) . . . . ?
C56 P4 C50 C55 114.7(2) . . . . ?
C37 P4 C50 C55 -139.9(2) . . . . ?
Cu2 P4 C50 C55 -9.7(2) . . . . ?
C56 P4 C50 C51 -63.3(2) . . . . ?
C37 P4 C50 C51 42.1(2) . . . . ?
Cu2 P4 C50 C51 172.38(19) . . . . ?
C55 C50 C51 C52 -0.4(4) . . . . ?
P4 C50 C51 C52 177.5(2) . . . . ?
C50 C51 C52 C53 1.3(4) . . . . ?
C51 C52 C53 C54 -1.8(5) . . . . ?
C52 C53 C54 C55 1.4(5) . . . . ?
C51 C50 C55 C54 0.0(4) . . . . ?
P4 C50 C55 C54 -178.0(2) . . . . ?
C53 C54 C55 C50 -0.5(5) . . . . ?
C50 P4 C56 C57 70.8(2) . . . . ?
C37 P4 C56 C57 -36.8(3) . . . . ?
Cu2 P4 C56 C57 -165.9(2) . . . . ?
C50 P4 C56 C61 -103.9(2) . . . . ?
C37 P4 C56 C61 148.4(2) . . . . ?
Cu2 P4 C56 C61 19.3(2) . . . . ?
C61 C56 C57 C58 1.5(4) . . . . ?
P4 C56 C57 C58 -173.2(2) . . . . ?
C56 C57 C58 C59 0.2(4) . . . . ?
C57 C58 C59 C60 -1.3(5) . . . . ?
C58 C59 C60 C61 0.8(5) . . . . ?
C59 C60 C61 C56 0.9(5) . . . . ?
C57 C56 C61 C60 -2.0(4) . . . . ?
P4 C56 C61 C60 173.1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10 Cl2 0.95 2.86 3.561(4) 131.7 2_746
C12 H12B Cl2 0.99 2.96 3.660(3) 128.4 3_766
C18 H18 Cl1' 0.95 2.53 3.381(11) 149.9 3_766
C36 H36 N4 0.95 2.37 3.218(4) 149.0 3_666
C51 H51 F1 0.95 2.62 3.297(4) 128.7 2_656
C55 H55 N2 0.95 2.59 3.343(4) 136.3 .
C57 H57 F2 0.95 2.57 3.505(4) 168.0 2_656
C61 H61 N4 0.95 2.36 3.284(4) 164.3 3_666

_refine_diff_density_max         1.236
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.081

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sb782_hy_compound_6
_database_code_depnum_ccdc_archive 'CCDC 1047153'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H34 Cu N4 O P2, B F4, 0.5(C4 H10 O)'
_chemical_formula_sum            'C45 H39 B Cu F4 N4 O1.50 P2'
_chemical_formula_weight         872.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   23.3084(8)
_cell_length_b                   15.1103(8)
_cell_length_c                   23.8529(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.530(2)
_cell_angle_gamma                90
_cell_volume                     8308.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9821
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      72.1

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             3592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.972
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7949
_exptl_absorpt_correction_T_max  0.8644
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'

_exptl_special_details           
;
 dx = 40 mm, 0.5 deg., 12 + 1 runs, 4214 frames, 
12/16/18/20 sec./frame
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker D8 Venture with Photon100 detector'
_diffrn_measurement_method       'rotation in φ and ω, 0.5°, shutterless'
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            56053
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.497
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8177
_reflns_number_gt                7290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    Shelxtl
_computing_publication_material  publCIF

_refine_special_details          
;
 rigid group restraints for anion BF4 and solvent Et2O,
solvent Et2O disordered about 2-fold axis, use of restraints
(DFIX, SADI) in the refinement
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+10.4900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8177
_refine_ls_number_parameters     553
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.032
_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
Cu1 Cu 0.22587(2) 0.51880(2) 0.59981(2) 0.01990(7) Uani 1 1 d . . . . .
P1 P 0.18194(2) 0.65064(3) 0.60790(2) 0.01715(9) Uani 1 1 d . . . . .
P2 P 0.16538(2) 0.39994(3) 0.58688(2) 0.01786(9) Uani 1 1 d . . . . .
N1 N 0.29832(6) 0.49938(10) 0.66164(6) 0.0239(3) Uani 1 1 d . . . . .
N2 N 0.30941(7) 0.49143(11) 0.71694(6) 0.0311(3) Uani 1 1 d . . . . .
N3 N 0.36515(7) 0.46780(12) 0.72864(7) 0.0360(4) Uani 1 1 d D . . . .
H3 H 0.3809(10) 0.4614(16) 0.7645(7) 0.043 Uiso 1 1 d D U . . .
C4 C 0.39017(8) 0.46030(13) 0.68205(9) 0.0358(4) Uani 1 1 d . . . . .
H4 H 0.4292 0.4445 0.6797 0.043 Uiso 1 1 calc R U . . .
C5 C 0.34689(7) 0.48045(11) 0.63821(8) 0.0252(4) Uani 1 1 d . . . . .
C6 C 0.34327(7) 0.48422(11) 0.57670(8) 0.0243(3) Uani 1 1 d . . . . .
C7 C 0.38875(8) 0.46030(12) 0.54809(9) 0.0332(4) Uani 1 1 d . . . . .
H7 H 0.4244 0.4394 0.5682 0.040 Uiso 1 1 calc R U . . .
C8 C 0.38089(9) 0.46767(13) 0.48962(10) 0.0390(5) Uani 1 1 d . . . . .
H8 H 0.4111 0.4515 0.4690 0.047 Uiso 1 1 calc R U . . .
C9 C 0.32898(10) 0.49859(13) 0.46166(9) 0.0366(4) Uani 1 1 d . . . . .
H9 H 0.3232 0.5053 0.4216 0.044 Uiso 1 1 calc R U . . .
C10 C 0.28538(8) 0.51970(12) 0.49268(8) 0.0294(4) Uani 1 1 d . . . . .
H10 H 0.2494 0.5405 0.4731 0.035 Uiso 1 1 calc R U . . .
N11 N 0.29152(6) 0.51215(9) 0.54925(6) 0.0230(3) Uani 1 1 d . . . . .
C12 C 0.12798(7) 0.68879(11) 0.54880(6) 0.0186(3) Uani 1 1 d . . . . .
C13 C 0.12219(7) 0.77732(11) 0.53211(7) 0.0242(3) Uani 1 1 d . . . . .
H13 H 0.1470 0.8206 0.5519 0.029 Uiso 1 1 calc R U . . .
C14 C 0.08073(8) 0.80328(12) 0.48707(8) 0.0285(4) Uani 1 1 d . . . . .
H14 H 0.0771 0.8639 0.4767 0.034 Uiso 1 1 calc R U . . .
C15 C 0.04473(7) 0.74108(12) 0.45739(7) 0.0268(4) Uani 1 1 d . . . . .
H15 H 0.0168 0.7588 0.4263 0.032 Uiso 1 1 calc R U . . .
C16 C 0.04961(7) 0.65258(11) 0.47317(7) 0.0227(3) Uani 1 1 d . . . . .
H16 H 0.0252 0.6094 0.4529 0.027 Uiso 1 1 calc R U . . .
C17 C 0.09022(7) 0.62783(10) 0.51855(7) 0.0183(3) Uani 1 1 d . . . . .
O18 O 0.09578(5) 0.53815(7) 0.53216(5) 0.0184(2) Uani 1 1 d . . . . .
C19 C 0.06899(7) 0.50703(10) 0.57629(7) 0.0180(3) Uani 1 1 d . . . . .
C20 C 0.02017(7) 0.54629(11) 0.59233(7) 0.0223(3) Uani 1 1 d . . . . .
H20 H 0.0039 0.5981 0.5737 0.027 Uiso 1 1 calc R U . . .
C21 C -0.00459(7) 0.50841(12) 0.63619(8) 0.0270(4) Uani 1 1 d . . . . .
H21 H -0.0379 0.5349 0.6478 0.032 Uiso 1 1 calc R U . . .
C22 C 0.01872(8) 0.43263(12) 0.66313(7) 0.0277(4) Uani 1 1 d . . . . .
H22 H 0.0010 0.4067 0.6925 0.033 Uiso 1 1 calc R U . . .
C23 C 0.06818(7) 0.39456(11) 0.64698(7) 0.0237(3) Uani 1 1 d . . . . .
H23 H 0.0843 0.3428 0.6658 0.028 Uiso 1 1 calc R U . . .
C24 C 0.09437(7) 0.43161(10) 0.60351(7) 0.0188(3) Uani 1 1 d . . . . .
C25 C 0.14072(7) 0.65464(11) 0.66745(6) 0.0191(3) Uani 1 1 d . . . . .
C26 C 0.15052(7) 0.58977(12) 0.70913(7) 0.0244(3) Uani 1 1 d . . . . .
H26 H 0.1780 0.5442 0.7061 0.029 Uiso 1 1 calc R U . . .
C27 C 0.12033(8) 0.59145(14) 0.75507(8) 0.0325(4) Uani 1 1 d . . . . .
H27 H 0.1270 0.5468 0.7833 0.039 Uiso 1 1 calc R U . . .
C28 C 0.08045(8) 0.65817(13) 0.75982(8) 0.0322(4) Uani 1 1 d . . . . .
H28 H 0.0602 0.6596 0.7916 0.039 Uiso 1 1 calc R U . . .
C29 C 0.07018(8) 0.72263(12) 0.71827(8) 0.0290(4) Uani 1 1 d . . . . .
H29 H 0.0429 0.7683 0.7215 0.035 Uiso 1 1 calc R U . . .
C30 C 0.09966(7) 0.72068(11) 0.67192(7) 0.0237(3) Uani 1 1 d . . . . .
H30 H 0.0919 0.7643 0.6431 0.028 Uiso 1 1 calc R U . . .
C31 C 0.23118(7) 0.74576(11) 0.61879(7) 0.0205(3) Uani 1 1 d . . . . .
C32 C 0.22546(8) 0.81537(12) 0.65589(7) 0.0269(4) Uani 1 1 d . . . . .
H32 H 0.1944 0.8153 0.6776 0.032 Uiso 1 1 calc R U . . .
C33 C 0.26505(9) 0.88500(13) 0.66136(8) 0.0337(4) Uani 1 1 d . . . . .
H33 H 0.2613 0.9318 0.6872 0.040 Uiso 1 1 calc R U . . .
C34 C 0.30968(9) 0.88599(13) 0.62930(9) 0.0362(4) Uani 1 1 d . . . . .
H34 H 0.3366 0.9336 0.6330 0.043 Uiso 1 1 calc R U . . .
C35 C 0.31535(9) 0.81783(14) 0.59186(9) 0.0369(4) Uani 1 1 d . . . . .
H35 H 0.3458 0.8192 0.5694 0.044 Uiso 1 1 calc R U . . .
C36 C 0.27670(8) 0.74758(12) 0.58704(8) 0.0288(4) Uani 1 1 d . . . . .
H36 H 0.2813 0.7003 0.5619 0.035 Uiso 1 1 calc R U . . .
C37 C 0.18308(7) 0.30095(11) 0.62994(7) 0.0226(3) Uani 1 1 d . . . . .
C38 C 0.15157(8) 0.22284(12) 0.62095(8) 0.0304(4) Uani 1 1 d . . . . .
H38 H 0.1189 0.2201 0.5920 0.037 Uiso 1 1 calc R U . . .
C39 C 0.16756(9) 0.14896(13) 0.65398(9) 0.0362(4) Uani 1 1 d . . . . .
H39 H 0.1450 0.0964 0.6486 0.043 Uiso 1 1 calc R U . . .
C40 C 0.21616(10) 0.15146(13) 0.69472(8) 0.0381(5) Uani 1 1 d . . . . .
H40 H 0.2277 0.1001 0.7165 0.046 Uiso 1 1 calc R U . . .
C41 C 0.24803(10) 0.22822(14) 0.70387(8) 0.0398(5) Uani 1 1 d . . . . .
H41 H 0.2816 0.2298 0.7318 0.048 Uiso 1 1 calc R U . . .
C42 C 0.23106(8) 0.30345(12) 0.67212(8) 0.0307(4) Uani 1 1 d . . . . .
H42 H 0.2524 0.3569 0.6793 0.037 Uiso 1 1 calc R U . . .
C43 C 0.15205(7) 0.35220(10) 0.51564(7) 0.0208(3) Uani 1 1 d . . . . .
C44 C 0.19961(8) 0.34140(12) 0.48734(8) 0.0282(4) Uani 1 1 d . . . . .
H44 H 0.2368 0.3607 0.5046 0.034 Uiso 1 1 calc R U . . .
C45 C 0.19314(9) 0.30251(13) 0.43389(8) 0.0362(4) Uani 1 1 d . . . . .
H45 H 0.2257 0.2964 0.4145 0.043 Uiso 1 1 calc R U . . .
C46 C 0.13906(9) 0.27268(13) 0.40905(8) 0.0365(4) Uani 1 1 d . . . . .
H46 H 0.1346 0.2459 0.3726 0.044 Uiso 1 1 calc R U . . .
C47 C 0.09172(9) 0.28192(13) 0.43722(8) 0.0363(4) Uani 1 1 d . . . . .
H47 H 0.0548 0.2607 0.4204 0.044 Uiso 1 1 calc R U . . .
C48 C 0.09806(8) 0.32233(12) 0.49017(8) 0.0289(4) Uani 1 1 d . . . . .
H48 H 0.0652 0.3296 0.5090 0.035 Uiso 1 1 calc R U . . .
B1 B 0.45612(9) 0.45548(15) 0.86034(9) 0.0302(4) Uani 1 1 d . U . . .
F1 F 0.47077(6) 0.53336(9) 0.88746(6) 0.0542(3) Uani 1 1 d . U . . .
F2 F 0.39535(4) 0.44415(8) 0.85074(5) 0.0361(3) Uani 1 1 d . U . . .
F3 F 0.47299(6) 0.45599(14) 0.80707(6) 0.0703(5) Uani 1 1 d . U . . .
F4 F 0.48201(6) 0.38568(10) 0.89040(7) 0.0702(5) Uani 1 1 d . U . . .
O1E O 0.0018(4) 0.2402(3) 0.7557(8) 0.101(2) Uani 0.5 1 d D U P A -1
C1E C -0.0450(3) 0.1816(5) 0.7385(3) 0.0745(19) Uani 0.5 1 d D U P A -1
H1E1 H -0.0584 0.1551 0.7722 0.089 Uiso 0.5 1 calc R U P A -1
H1E2 H -0.0321 0.1332 0.7153 0.089 Uiso 0.5 1 calc R U P A -1
C2E C -0.0912(3) 0.2290(7) 0.7063(3) 0.073(2) Uani 0.5 1 d D U P A -1
H2E1 H -0.1236 0.1886 0.6943 0.109 Uiso 0.5 1 calc R U P A -1
H2E2 H -0.1040 0.2764 0.7296 0.109 Uiso 0.5 1 calc R U P A -1
H2E3 H -0.0778 0.2547 0.6728 0.109 Uiso 0.5 1 calc R U P A -1
C3E C 0.0486(3) 0.2078(6) 0.7936(4) 0.100(3) Uani 0.5 1 d D U P A -1
H3E1 H 0.0498 0.2400 0.8299 0.121 Uiso 0.5 1 calc R U P A -1
H3E2 H 0.0411 0.1447 0.8010 0.121 Uiso 0.5 1 calc R U P A -1
C4E C 0.1031(4) 0.2142(10) 0.7766(4) 0.103(4) Uani 0.5 1 d D U P A -1
H4E1 H 0.1325 0.1897 0.8062 0.154 Uiso 0.5 1 calc R U P A -1
H4E2 H 0.1033 0.1810 0.7414 0.154 Uiso 0.5 1 calc R U P A -1
H4E3 H 0.1120 0.2765 0.7703 0.154 Uiso 0.5 1 calc R U P A -1


_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 N11 2.0865(14) . ?
Cu1 N1 2.0915(14) . ?
Cu1 P1 2.2611(5) . ?
Cu1 P2 2.2758(5) . ?
P1 C25 1.8300(16) . ?
P1 C31 1.8337(16) . ?
P1 C12 1.8373(16) . ?
P2 C24 1.8223(16) . ?
P2 C37 1.8268(17) . ?
P2 C43 1.8298(16) . ?
N1 N2 1.311(2) . ?
N1 C5 1.365(2) . ?
N2 N3 1.336(2) . ?
N3 C4 1.334(3) . ?
N3 H3 0.884(16) . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.458(3) . ?
C6 N11 1.352(2) . ?
C6 C7 1.391(2) . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 N11 1.341(2) . ?
C10 H10 0.9500 . ?
C12 C13 1.396(2) . ?
C12 C17 1.398(2) . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(2) . ?
C16 H16 0.9500 . ?
C17 O18 1.3949(19) . ?
O18 C19 1.3835(19) . ?
C19 C20 1.387(2) . ?
C19 C24 1.399(2) . ?
C20 C21 1.391(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(2) . ?
C23 H23 0.9500 . ?
C25 C26 1.391(2) . ?
C25 C30 1.398(2) . ?
C26 C27 1.387(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.392(2) . ?
C31 C32 1.394(2) . ?
C32 C33 1.393(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.389(2) . ?
C37 C38 1.390(3) . ?
C38 C39 1.385(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.389(2) . ?
C43 C44 1.390(2) . ?
C44 C45 1.392(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
B1 F1 1.362(3) . ?
B1 F4 1.365(3) . ?
B1 F3 1.385(3) . ?
B1 F2 1.411(2) . ?
O1E C3E 1.397(6) . ?
O1E C1E 1.418(5) . ?
C1E C2E 1.419(6) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
C3E C4E 1.394(6) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Cu1 N1 79.40(6) . . ?
N11 Cu1 P1 118.16(4) . . ?
N1 Cu1 P1 113.07(4) . . ?
N11 Cu1 P2 112.11(4) . . ?
N1 Cu1 P2 113.83(4) . . ?
P1 Cu1 P2 115.314(17) . . ?
C25 P1 C31 104.70(7) . . ?
C25 P1 C12 101.93(7) . . ?
C31 P1 C12 101.87(7) . . ?
C25 P1 Cu1 113.07(5) . . ?
C31 P1 Cu1 114.89(5) . . ?
C12 P1 Cu1 118.56(5) . . ?
C24 P2 C37 103.25(8) . . ?
C24 P2 C43 105.73(7) . . ?
C37 P2 C43 101.10(7) . . ?
C24 P2 Cu1 109.13(5) . . ?
C37 P2 Cu1 119.10(6) . . ?
C43 P2 Cu1 116.97(6) . . ?
N2 N1 C5 109.93(14) . . ?
N2 N1 Cu1 137.75(12) . . ?
C5 N1 Cu1 111.88(11) . . ?
N1 N2 N3 105.97(15) . . ?
C4 N3 N2 112.34(16) . . ?
C4 N3 H3 128.7(16) . . ?
N2 N3 H3 118.9(16) . . ?
N3 C4 C5 104.64(17) . . ?
N3 C4 H4 127.7 . . ?
C5 C4 H4 127.7 . . ?
N1 C5 C4 107.12(17) . . ?
N1 C5 C6 118.42(15) . . ?
C4 C5 C6 134.46(17) . . ?
N11 C6 C7 122.25(17) . . ?
N11 C6 C5 114.45(15) . . ?
C7 C6 C5 123.30(17) . . ?
C8 C7 C6 118.49(19) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C9 C8 C7 119.46(18) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 118.94(19) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N11 C10 C9 122.87(19) . . ?
N11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 N11 C6 117.94(15) . . ?
C10 N11 Cu1 126.85(12) . . ?
C6 N11 Cu1 114.41(12) . . ?
C13 C12 C17 117.21(14) . . ?
C13 C12 P1 123.06(12) . . ?
C17 C12 P1 119.74(12) . . ?
C14 C13 C12 121.14(15) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 120.21(16) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.76(16) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.50(15) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 O18 118.37(14) . . ?
C16 C17 C12 122.16(15) . . ?
O18 C17 C12 119.36(14) . . ?
C19 O18 C17 118.06(12) . . ?
O18 C19 C20 123.10(15) . . ?
O18 C19 C24 115.00(13) . . ?
C20 C19 C24 121.90(15) . . ?
C19 C20 C21 118.72(16) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 120.77(16) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.82(16) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 120.72(16) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 118.04(14) . . ?
C23 C24 P2 124.59(13) . . ?
C19 C24 P2 116.62(11) . . ?
C26 C25 C30 119.35(15) . . ?
C26 C25 P1 118.83(12) . . ?
C30 C25 P1 121.82(12) . . ?
C27 C26 C25 120.20(16) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.15(17) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.96(16) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.16(17) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.15(16) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C36 C31 C32 118.88(15) . . ?
C36 C31 P1 116.73(13) . . ?
C32 C31 P1 124.38(12) . . ?
C33 C32 C31 120.33(16) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 119.99(17) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.16(17) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 120.07(17) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.55(17) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C42 C37 C38 119.01(16) . . ?
C42 C37 P2 118.37(13) . . ?
C38 C37 P2 122.58(13) . . ?
C39 C38 C37 120.35(18) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.15(19) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 120.14(18) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 119.93(19) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 120.37(18) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C48 C43 C44 119.04(16) . . ?
C48 C43 P2 123.53(13) . . ?
C44 C43 P2 117.33(13) . . ?
C43 C44 C45 120.55(17) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 119.80(18) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C45 120.04(17) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.07(18) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 120.47(17) . . ?
C43 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
F1 B1 F4 110.98(17) . . ?
F1 B1 F3 110.24(18) . . ?
F4 B1 F3 108.84(19) . . ?
F1 B1 F2 110.90(17) . . ?
F4 B1 F2 110.27(17) . . ?
F3 B1 F2 105.46(15) . . ?
C3E O1E C1E 117.5(7) . . ?
O1E C1E C2E 109.3(6) . . ?
O1E C1E H1E1 109.8 . . ?
C2E C1E H1E1 109.8 . . ?
O1E C1E H1E2 109.8 . . ?
C2E C1E H1E2 109.8 . . ?
H1E1 C1E H1E2 108.3 . . ?
C1E C2E H2E1 109.5 . . ?
C1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
C1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
C4E C3E O1E 116.5(9) . . ?
C4E C3E H3E1 108.2 . . ?
O1E C3E H3E1 108.2 . . ?
C4E C3E H3E2 108.2 . . ?
O1E C3E H3E2 108.2 . . ?
H3E1 C3E H3E2 107.3 . . ?
C3E C4E H4E1 109.5 . . ?
C3E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
C3E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 N2 N3 0.26(19) . . . . ?
Cu1 N1 N2 N3 171.58(14) . . . . ?
N1 N2 N3 C4 -0.1(2) . . . . ?
N2 N3 C4 C5 -0.2(2) . . . . ?
N2 N1 C5 C4 -0.4(2) . . . . ?
Cu1 N1 C5 C4 -174.09(12) . . . . ?
N2 N1 C5 C6 179.07(15) . . . . ?
Cu1 N1 C5 C6 5.35(19) . . . . ?
N3 C4 C5 N1 0.3(2) . . . . ?
N3 C4 C5 C6 -178.99(19) . . . . ?
N1 C5 C6 N11 4.0(2) . . . . ?
C4 C5 C6 N11 -176.80(19) . . . . ?
N1 C5 C6 C7 -175.37(16) . . . . ?
C4 C5 C6 C7 3.9(3) . . . . ?
N11 C6 C7 C8 1.7(3) . . . . ?
C5 C6 C7 C8 -179.07(17) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C7 C8 C9 C10 -1.4(3) . . . . ?
C8 C9 C10 N11 0.6(3) . . . . ?
C9 C10 N11 C6 1.3(3) . . . . ?
C9 C10 N11 Cu1 -167.80(14) . . . . ?
C7 C6 N11 C10 -2.5(2) . . . . ?
C5 C6 N11 C10 178.20(15) . . . . ?
C7 C6 N11 Cu1 167.97(13) . . . . ?
C5 C6 N11 Cu1 -11.36(18) . . . . ?
C25 P1 C12 C13 92.61(14) . . . . ?
C31 P1 C12 C13 -15.42(15) . . . . ?
Cu1 P1 C12 C13 -142.57(12) . . . . ?
C25 P1 C12 C17 -87.10(13) . . . . ?
C31 P1 C12 C17 164.87(12) . . . . ?
Cu1 P1 C12 C17 37.71(14) . . . . ?
C17 C12 C13 C14 -0.3(2) . . . . ?
P1 C12 C13 C14 179.97(13) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 O18 -177.56(14) . . . . ?
C15 C16 C17 C12 -1.5(2) . . . . ?
C13 C12 C17 C16 1.5(2) . . . . ?
P1 C12 C17 C16 -178.79(12) . . . . ?
C13 C12 C17 O18 177.50(14) . . . . ?
P1 C12 C17 O18 -2.77(19) . . . . ?
C16 C17 O18 C19 -99.71(17) . . . . ?
C12 C17 O18 C19 84.12(17) . . . . ?
C17 O18 C19 C20 26.8(2) . . . . ?
C17 O18 C19 C24 -154.03(13) . . . . ?
O18 C19 C20 C21 178.09(14) . . . . ?
C24 C19 C20 C21 -1.0(2) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C20 C21 C22 C23 1.2(3) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C19 -0.9(2) . . . . ?
C22 C23 C24 P2 168.88(13) . . . . ?
O18 C19 C24 C23 -177.50(13) . . . . ?
C20 C19 C24 C23 1.7(2) . . . . ?
O18 C19 C24 P2 11.89(18) . . . . ?
C20 C19 C24 P2 -168.91(12) . . . . ?
C37 P2 C24 C23 10.04(16) . . . . ?
C43 P2 C24 C23 115.81(14) . . . . ?
Cu1 P2 C24 C23 -117.58(13) . . . . ?
C37 P2 C24 C19 179.96(12) . . . . ?
C43 P2 C24 C19 -74.27(13) . . . . ?
Cu1 P2 C24 C19 52.34(13) . . . . ?
C31 P1 C25 C26 -110.44(13) . . . . ?
C12 P1 C25 C26 143.74(13) . . . . ?
Cu1 P1 C25 C26 15.34(14) . . . . ?
C31 P1 C25 C30 69.87(14) . . . . ?
C12 P1 C25 C30 -35.95(15) . . . . ?
Cu1 P1 C25 C30 -164.35(11) . . . . ?
C30 C25 C26 C27 -0.9(2) . . . . ?
P1 C25 C26 C27 179.43(13) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C26 C27 C28 C29 0.8(3) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C29 C30 C25 -1.3(3) . . . . ?
C26 C25 C30 C29 1.7(2) . . . . ?
P1 C25 C30 C29 -178.62(13) . . . . ?
C25 P1 C31 C36 165.83(13) . . . . ?
C12 P1 C31 C36 -88.30(14) . . . . ?
Cu1 P1 C31 C36 41.20(15) . . . . ?
C25 P1 C31 C32 -14.81(17) . . . . ?
C12 P1 C31 C32 91.07(16) . . . . ?
Cu1 P1 C31 C32 -139.44(14) . . . . ?
C36 C31 C32 C33 -0.6(3) . . . . ?
P1 C31 C32 C33 -179.98(15) . . . . ?
C31 C32 C33 C34 1.0(3) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C33 C34 C35 C36 -1.0(3) . . . . ?
C34 C35 C36 C31 1.4(3) . . . . ?
C32 C31 C36 C35 -0.6(3) . . . . ?
P1 C31 C36 C35 178.82(16) . . . . ?
C24 P2 C37 C42 -116.78(14) . . . . ?
C43 P2 C37 C42 133.95(14) . . . . ?
Cu1 P2 C37 C42 4.31(16) . . . . ?
C24 P2 C37 C38 65.28(16) . . . . ?
C43 P2 C37 C38 -43.99(16) . . . . ?
Cu1 P2 C37 C38 -173.64(13) . . . . ?
C42 C37 C38 C39 0.6(3) . . . . ?
P2 C37 C38 C39 178.53(14) . . . . ?
C37 C38 C39 C40 -2.3(3) . . . . ?
C38 C39 C40 C41 1.9(3) . . . . ?
C39 C40 C41 C42 0.2(3) . . . . ?
C38 C37 C42 C41 1.5(3) . . . . ?
P2 C37 C42 C41 -176.49(16) . . . . ?
C40 C41 C42 C37 -2.0(3) . . . . ?
C24 P2 C43 C48 -18.18(17) . . . . ?
C37 P2 C43 C48 89.15(16) . . . . ?
Cu1 P2 C43 C48 -139.86(13) . . . . ?
C24 P2 C43 C44 165.38(13) . . . . ?
C37 P2 C43 C44 -87.29(14) . . . . ?
Cu1 P2 C43 C44 43.70(15) . . . . ?
C48 C43 C44 C45 1.0(3) . . . . ?
P2 C43 C44 C45 177.61(14) . . . . ?
C43 C44 C45 C46 -1.3(3) . . . . ?
C44 C45 C46 C47 0.3(3) . . . . ?
C45 C46 C47 C48 0.9(3) . . . . ?
C44 C43 C48 C47 0.2(3) . . . . ?
P2 C43 C48 C47 -176.15(14) . . . . ?
C46 C47 C48 C43 -1.2(3) . . . . ?
C3E O1E C1E C2E 172.5(13) . . . . ?
C1E O1E C3E C4E 124.4(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 F2 0.884(16) 2.052(17) 2.915(2) 165(2) .
N3 H3 F3 0.884(16) 2.24(2) 2.908(2) 133(2) .
C4 H4 F3 0.95 2.26 3.162(2) 158.0 2_656
C7 H7 F4 0.95 2.40 3.345(2) 174.0 2_656
C30 H30 F4 0.95 2.56 3.348(2) 140.3 4_556
C42 H42 N1 0.95 2.47 3.377(2) 159.9 .
C42 H42 N2 0.95 2.52 3.459(2) 169.6 .

_refine_diff_density_max         0.664
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.049

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_sb324_hy_compound_4-PF6
_database_code_depnum_ccdc_archive 'CCDC 1047151'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H62 Cu2 N6 P4, 2(F6 P), 2(C4 H10 O)'
_chemical_formula_sum            'C82 H82 Cu2 F12 N6 O2 P6'
_chemical_formula_weight         1724.44

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   15.024(1)
_cell_length_b                   14.129(2)
_cell_length_c                   19.206(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.60(1)
_cell_angle_gamma                90.00
_cell_volume                     3864.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    154
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       blocks
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6397
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 dx = 35 mm, 120 sec./deg., 1 deg., 6 sets, 508 frames
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53397
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8841
_reflns_number_gt                7092
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Collect
_computing_cell_refinement       EVALCCD
_computing_data_reduction        EVALCCD
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 Use of restraints (ISOR, SIMU, SADI) for the refinement of the anion and 
 the solvent Et2O.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0700P)²+6.6300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8841
_refine_ls_number_parameters     499
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1450
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.032
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.38711(2) 0.42290(3) 0.532853(18) 0.02515(11) Uani 1 1 d . . .
P1 P 0.34752(5) 0.39564(5) 0.41360(4) 0.02218(15) Uani 1 1 d . . .
P2 P 0.47311(5) 0.55370(5) 0.37995(4) 0.02219(15) Uani 1 1 d . . .
C1 C 0.4214(2) 0.4349(2) 0.35941(16) 0.0272(6) Uani 1 1 d . . .
H1A H 0.3832 0.4330 0.3068 0.033 Uiso 1 1 calc R . .
H1B H 0.4731 0.3888 0.3666 0.033 Uiso 1 1 calc R . .
C2 C 0.3379(2) 0.2682(2) 0.39778(15) 0.0259(6) Uani 1 1 d . . .
C3 C 0.2560(2) 0.2240(2) 0.39918(16) 0.0307(6) Uani 1 1 d . . .
H3 H 0.2068 0.2608 0.4065 0.037 Uiso 1 1 calc R . .
C4 C 0.2449(2) 0.1279(2) 0.39008(17) 0.0356(7) Uani 1 1 d . . .
H4 H 0.1883 0.0987 0.3909 0.043 Uiso 1 1 calc R . .
C5 C 0.3154(3) 0.0740(2) 0.37988(19) 0.0399(8) Uani 1 1 d . . .
H5 H 0.3078 0.0075 0.3735 0.048 Uiso 1 1 calc R . .
C6 C 0.3971(3) 0.1163(2) 0.3789(2) 0.0410(8) Uani 1 1 d . . .
H6 H 0.4462 0.0788 0.3721 0.049 Uiso 1 1 calc R . .
C7 C 0.4088(2) 0.2131(2) 0.38772(17) 0.0324(6) Uani 1 1 d . . .
H7 H 0.4657 0.2418 0.3869 0.039 Uiso 1 1 calc R . .
C8 C 0.2304(2) 0.4299(2) 0.35720(16) 0.0278(6) Uani 1 1 d . . .
C9 C 0.1948(2) 0.4010(2) 0.28463(17) 0.0349(7) Uani 1 1 d . . .
H9 H 0.2333 0.3663 0.2628 0.042 Uiso 1 1 calc R . .
C10 C 0.1037(3) 0.4226(3) 0.2442(2) 0.0468(9) Uani 1 1 d . . .
H10 H 0.0793 0.4028 0.1945 0.056 Uiso 1 1 calc R . .
C11 C 0.0480(3) 0.4724(3) 0.2753(3) 0.0574(11) Uani 1 1 d . . .
H11 H -0.0148 0.4871 0.2469 0.069 Uiso 1 1 calc R . .
C12 C 0.0821(3) 0.5012(3) 0.3466(2) 0.0542(10) Uani 1 1 d . . .
H12 H 0.0432 0.5359 0.3679 0.065 Uiso 1 1 calc R . .
C13 C 0.1734(2) 0.4795(2) 0.3877(2) 0.0387(7) Uani 1 1 d . . .
H13 H 0.1970 0.4992 0.4376 0.046 Uiso 1 1 calc R . .
C14 C 0.37890(19) 0.6332(2) 0.38016(15) 0.0258(6) Uani 1 1 d . . .
C15 C 0.3929(2) 0.6958(2) 0.43779(18) 0.0374(7) Uani 1 1 d . . .
H15 H 0.4495 0.6935 0.4780 0.045 Uiso 1 1 calc R . .
C16 C 0.3250(3) 0.7620(3) 0.4373(2) 0.0535(10) Uani 1 1 d . . .
H16 H 0.3355 0.8057 0.4767 0.064 Uiso 1 1 calc R . .
C17 C 0.2429(3) 0.7645(3) 0.3803(2) 0.0516(10) Uani 1 1 d . . .
H17 H 0.1958 0.8092 0.3806 0.062 Uiso 1 1 calc R . .
C18 C 0.2278(2) 0.7026(3) 0.3224(2) 0.0423(8) Uani 1 1 d . . .
H18 H 0.1704 0.7046 0.2829 0.051 Uiso 1 1 calc R . .
C19 C 0.2958(2) 0.6378(2) 0.32173(17) 0.0320(6) Uani 1 1 d . . .
H19 H 0.2860 0.5961 0.2812 0.038 Uiso 1 1 calc R . .
C20 C 0.49202(19) 0.5846(2) 0.29347(15) 0.0265(6) Uani 1 1 d . . .
C21 C 0.4820(2) 0.6769(2) 0.26919(16) 0.0310(6) Uani 1 1 d . . .
H21 H 0.4584 0.7231 0.2946 0.037 Uiso 1 1 calc R . .
C22 C 0.5059(2) 0.7027(3) 0.20824(18) 0.0395(7) Uani 1 1 d . . .
H22 H 0.4982 0.7664 0.1917 0.047 Uiso 1 1 calc R . .
C23 C 0.5407(3) 0.6368(3) 0.17144(19) 0.0446(8) Uani 1 1 d . . .
H23 H 0.5570 0.6548 0.1294 0.054 Uiso 1 1 calc R . .
C24 C 0.5518(3) 0.5451(3) 0.19535(19) 0.0450(8) Uani 1 1 d . . .
H24 H 0.5764 0.4995 0.1700 0.054 Uiso 1 1 calc R . .
C25 C 0.5274(2) 0.5182(2) 0.25648(17) 0.0349(7) Uani 1 1 d . . .
H25 H 0.5350 0.4543 0.2728 0.042 Uiso 1 1 calc R . .
N26 N 0.33409(19) 0.3145(2) 0.58171(14) 0.0356(6) Uani 1 1 d . . .
C27 C 0.3393(2) 0.2195(2) 0.59556(18) 0.0385(7) Uani 1 1 d . . .
C28 C 0.3837(2) 0.1498(3) 0.56900(18) 0.0420(8) Uani 1 1 d . . .
H28 H 0.4199 0.1639 0.5378 0.050 Uiso 1 1 calc R . .
C29 C 0.3727(3) 0.0586(3) 0.5901(2) 0.0530(10) Uani 1 1 d . . .
H29 H 0.4018 0.0085 0.5723 0.064 Uiso 1 1 calc R . .
C30 C 0.3209(3) 0.0369(3) 0.6363(3) 0.0644(13) Uani 1 1 d . . .
H30 H 0.3139 -0.0274 0.6481 0.077 Uiso 1 1 calc R . .
C31 C 0.2796(3) 0.1065(3) 0.6651(3) 0.0628(12) Uani 1 1 d . . .
H31 H 0.2457 0.0922 0.6979 0.075 Uiso 1 1 calc R . .
C32 C 0.2895(2) 0.1981(3) 0.6442(2) 0.0450(8) Uani 1 1 d . . .
N33 N 0.2555(2) 0.2823(3) 0.6591(2) 0.0536(9) Uani 1 1 d D . .
H33 H 0.223(3) 0.290(3) 0.691(2) 0.064 Uiso 1 1 d D . .
C34 C 0.2824(2) 0.3506(3) 0.62033(18) 0.0380(7) Uani 1 1 d . . .
C35 C 0.2563(2) 0.4480(3) 0.6163(2) 0.0429(8) Uani 1 1 d . . .
C36 C 0.1961(3) 0.4861(3) 0.6496(3) 0.0572(11) Uani 1 1 d . . .
H36 H 0.1735 0.4479 0.6811 0.069 Uiso 1 1 calc R . .
C37 C 0.1689(3) 0.5777(3) 0.6379(3) 0.0672(13) Uani 1 1 d . . .
H37 H 0.1268 0.6042 0.6605 0.081 Uiso 1 1 calc R . .
C38 C 0.2036(3) 0.6319(3) 0.5923(3) 0.0617(11) Uani 1 1 d . . .
H38 H 0.1850 0.6959 0.5817 0.074 Uiso 1 1 calc R . .
C39 C 0.2657(3) 0.5899(3) 0.5628(2) 0.0446(8) Uani 1 1 d . . .
H39 H 0.2912 0.6276 0.5328 0.054 Uiso 1 1 calc R . .
N40 N 0.29276(18) 0.4990(2) 0.57359(15) 0.0373(6) Uani 1 1 d . . .
P3 P 0.08514(8) 0.26544(8) 0.76761(8) 0.0651(4) Uani 1 1 d . . .
F1 F 0.1883(2) 0.3050(2) 0.7957(2) 0.0952(11) Uani 1 1 d U . .
F2 F -0.01710(18) 0.2243(2) 0.73609(19) 0.0896(11) Uani 1 1 d U . .
F3 F 0.12360(18) 0.17965(17) 0.73242(16) 0.0663(7) Uani 1 1 d U . .
F4 F 0.0463(3) 0.3509(2) 0.8003(3) 0.1234(17) Uani 1 1 d U . .
F5 F 0.09887(17) 0.20692(19) 0.83979(15) 0.0661(7) Uani 1 1 d U . .
F6 F 0.0713(3) 0.3231(3) 0.6937(2) 0.1232(17) Uani 1 1 d U . .
O1E O 0.5411(3) 0.7008(3) 0.0020(2) 0.0894(11) Uani 1 1 d DU . .
C1E C 0.5550(5) 0.6196(5) -0.0322(3) 0.0961(17) Uani 1 1 d DU . .
H1E1 H 0.5489 0.6342 -0.0839 0.115 Uiso 1 1 calc R . .
H1E2 H 0.5055 0.5733 -0.0323 0.115 Uiso 1 1 calc R . .
C2E C 0.6418(5) 0.5790(5) 0.0013(4) 0.111(2) Uani 1 1 d DU . .
H2E1 H 0.6476 0.5210 -0.0249 0.166 Uiso 1 1 calc R . .
H2E2 H 0.6482 0.5637 0.0524 0.166 Uiso 1 1 calc R . .
H2E3 H 0.6913 0.6236 0.0001 0.166 Uiso 1 1 calc R . .
C3E C 0.4507(4) 0.7385(6) -0.0224(4) 0.1104(19) Uani 1 1 d DU . .
H3E1 H 0.4304 0.7451 -0.0766 0.133 Uiso 1 1 calc R . .
H3E2 H 0.4069 0.6946 -0.0099 0.133 Uiso 1 1 calc R . .
C4E C 0.4471(5) 0.8262(6) 0.0091(4) 0.122(2) Uani 1 1 d DU . .
H4E1 H 0.3828 0.8509 -0.0092 0.182 Uiso 1 1 calc R . .
H4E2 H 0.4897 0.8701 -0.0040 0.182 Uiso 1 1 calc R . .
H4E3 H 0.4661 0.8196 0.0626 0.182 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N26 2.083(3) . ?
Cu1 N40 2.118(3) . ?
Cu1 P1 2.2087(8) . ?
Cu1 P2 2.2540(8) 3_666 ?
P1 C8 1.813(3) . ?
P1 C2 1.824(3) . ?
P1 C1 1.833(3) . ?
P2 C14 1.808(3) . ?
P2 C20 1.825(3) . ?
P2 C1 1.838(3) . ?
P2 Cu1 2.2540(8) 3_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.382(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.373(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.375(4) . ?
C8 C9 1.386(4) . ?
C9 C10 1.375(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.363(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.380(4) . ?
C14 C19 1.388(4) . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.377(4) . ?
C20 C25 1.381(4) . ?
C21 C22 1.379(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N26 C34 1.335(4) . ?
N26 C27 1.366(4) . ?
C27 C28 1.375(5) . ?
C27 C32 1.404(5) . ?
C28 C29 1.377(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(6) . ?
C31 H31 0.9500 . ?
C32 N33 1.361(5) . ?
N33 C34 1.358(4) . ?
N33 H33 0.904(19) . ?
C34 C35 1.425(5) . ?
C35 N40 1.334(4) . ?
C35 C36 1.374(5) . ?
C36 C37 1.355(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(5) . ?
C38 H38 0.9500 . ?
C39 N40 1.343(5) . ?
C39 H39 0.9500 . ?
P3 F4 1.557(3) . ?
P3 F5 1.570(3) . ?
P3 F2 1.572(3) . ?
P3 F1 1.572(3) . ?
P3 F3 1.584(3) . ?
P3 F6 1.593(3) . ?
O1E C1E 1.371(6) . ?
O1E C3E 1.392(6) . ?
C1E C2E 1.381(8) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
C3E C4E 1.388(8) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N26 Cu1 N40 79.05(11) . . ?
N26 Cu1 P1 108.88(8) . . ?
N40 Cu1 P1 118.75(8) . . ?
N26 Cu1 P2 99.95(8) . 3_666 ?
N40 Cu1 P2 103.05(8) . 3_666 ?
P1 Cu1 P2 132.45(3) . 3_666 ?
C8 P1 C2 98.86(13) . . ?
C8 P1 C1 103.15(14) . . ?
C2 P1 C1 103.56(13) . . ?
C8 P1 Cu1 117.53(10) . . ?
C2 P1 Cu1 109.00(9) . . ?
C1 P1 Cu1 121.63(10) . . ?
C14 P2 C20 101.70(13) . . ?
C14 P2 C1 106.86(13) . . ?
C20 P2 C1 101.58(13) . . ?
C14 P2 Cu1 116.85(10) . 3_666 ?
C20 P2 Cu1 105.22(9) . 3_666 ?
C1 P2 Cu1 121.55(10) . 3_666 ?
P1 C1 P2 116.47(15) . . ?
P1 C1 H1A 108.2 . . ?
P2 C1 H1A 108.2 . . ?
P1 C1 H1B 108.2 . . ?
P2 C1 H1B 108.2 . . ?
H1A C1 H1B 107.3 . . ?
C7 C2 C3 118.5(3) . . ?
C7 C2 P1 123.8(2) . . ?
C3 C2 P1 117.7(2) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 120.0(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C13 C8 C9 119.1(3) . . ?
C13 C8 P1 120.0(2) . . ?
C9 C8 P1 120.8(2) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 120.6(4) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C19 119.1(3) . . ?
C15 C14 P2 118.8(2) . . ?
C19 C14 P2 122.0(2) . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C21 C20 C25 119.2(3) . . ?
C21 C20 P2 120.2(2) . . ?
C25 C20 P2 120.2(2) . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 119.8(3) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C34 N26 C27 106.0(3) . . ?
C34 N26 Cu1 110.0(2) . . ?
C27 N26 Cu1 143.5(2) . . ?
N26 C27 C28 129.5(3) . . ?
N26 C27 C32 109.4(3) . . ?
C28 C27 C32 121.2(3) . . ?
C27 C28 C29 116.3(4) . . ?
C27 C28 H28 121.8 . . ?
C29 C28 H28 121.8 . . ?
C28 C29 C30 122.6(4) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C31 C30 C29 121.2(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 116.9(4) . . ?
C30 C31 H31 121.6 . . ?
C32 C31 H31 121.6 . . ?
N33 C32 C31 132.7(4) . . ?
N33 C32 C27 105.5(3) . . ?
C31 C32 C27 121.7(4) . . ?
C34 N33 C32 108.0(3) . . ?
C34 N33 H33 128(3) . . ?
C32 N33 H33 124(3) . . ?
N26 C34 N33 111.1(3) . . ?
N26 C34 C35 122.5(3) . . ?
N33 C34 C35 126.3(3) . . ?
N40 C35 C36 122.4(4) . . ?
N40 C35 C34 113.3(3) . . ?
C36 C35 C34 124.2(3) . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 118.5(4) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C39 C38 C37 117.8(4) . . ?
C39 C38 H38 121.1 . . ?
C37 C38 H38 121.1 . . ?
N40 C39 C38 124.2(4) . . ?
N40 C39 H39 117.9 . . ?
C38 C39 H39 117.9 . . ?
C35 N40 C39 116.6(3) . . ?
C35 N40 Cu1 114.0(2) . . ?
C39 N40 Cu1 129.4(2) . . ?
F4 P3 F5 90.77(19) . . ?
F4 P3 F2 89.8(2) . . ?
F5 P3 F2 89.00(15) . . ?
F4 P3 F1 92.4(2) . . ?
F5 P3 F1 92.69(19) . . ?
F2 P3 F1 177.3(2) . . ?
F4 P3 F3 178.6(2) . . ?
F5 P3 F3 90.61(15) . . ?
F2 P3 F3 89.86(18) . . ?
F1 P3 F3 87.97(15) . . ?
F4 P3 F6 90.2(2) . . ?
F5 P3 F6 179.0(2) . . ?
F2 P3 F6 90.7(2) . . ?
F1 P3 F6 87.6(2) . . ?
F3 P3 F6 88.44(18) . . ?
C1E O1E C3E 116.1(6) . . ?
O1E C1E C2E 113.0(6) . . ?
O1E C1E H1E1 109.0 . . ?
C2E C1E H1E1 109.0 . . ?
O1E C1E H1E2 109.0 . . ?
C2E C1E H1E2 109.0 . . ?
H1E1 C1E H1E2 107.8 . . ?
C1E C2E H2E1 109.5 . . ?
C1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
C1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
C4E C3E O1E 111.4(6) . . ?
C4E C3E H3E1 109.4 . . ?
O1E C3E H3E1 109.4 . . ?
C4E C3E H3E2 109.4 . . ?
O1E C3E H3E2 109.4 . . ?
H3E1 C3E H3E2 108.0 . . ?
C3E C4E H4E1 109.5 . . ?
C3E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
C3E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N26 Cu1 P1 C8 81.67(14) . . . . ?
N40 Cu1 P1 C8 -5.96(14) . . . . ?
P2 Cu1 P1 C8 -154.25(11) 3_666 . . . ?
N26 Cu1 P1 C2 -29.62(13) . . . . ?
N40 Cu1 P1 C2 -117.25(13) . . . . ?
P2 Cu1 P1 C2 94.45(11) 3_666 . . . ?
N26 Cu1 P1 C1 -149.85(14) . . . . ?
N40 Cu1 P1 C1 122.53(15) . . . . ?
P2 Cu1 P1 C1 -25.77(13) 3_666 . . . ?
C8 P1 C1 P2 93.04(19) . . . . ?
C2 P1 C1 P2 -164.31(16) . . . . ?
Cu1 P1 C1 P2 -41.5(2) . . . . ?
C14 P2 C1 P1 -49.3(2) . . . . ?
C20 P2 C1 P1 -155.48(17) . . . . ?
Cu1 P2 C1 P1 88.40(17) 3_666 . . . ?
C8 P1 C2 C7 139.6(3) . . . . ?
C1 P1 C2 C7 33.7(3) . . . . ?
Cu1 P1 C2 C7 -97.1(2) . . . . ?
C8 P1 C2 C3 -43.3(2) . . . . ?
C1 P1 C2 C3 -149.2(2) . . . . ?
Cu1 P1 C2 C3 80.0(2) . . . . ?
C7 C2 C3 C4 -0.6(4) . . . . ?
P1 C2 C3 C4 -177.9(2) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C3 C2 C7 C6 0.4(5) . . . . ?
P1 C2 C7 C6 177.5(2) . . . . ?
C5 C6 C7 C2 0.1(5) . . . . ?
C2 P1 C8 C13 123.3(3) . . . . ?
C1 P1 C8 C13 -130.4(3) . . . . ?
Cu1 P1 C8 C13 6.4(3) . . . . ?
C2 P1 C8 C9 -52.0(3) . . . . ?
C1 P1 C8 C9 54.2(3) . . . . ?
Cu1 P1 C8 C9 -169.0(2) . . . . ?
C13 C8 C9 C10 0.4(5) . . . . ?
P1 C8 C9 C10 175.8(2) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C9 C8 C13 C12 -0.6(5) . . . . ?
P1 C8 C13 C12 -176.1(3) . . . . ?
C11 C12 C13 C8 0.5(6) . . . . ?
C20 P2 C14 C15 -121.7(3) . . . . ?
C1 P2 C14 C15 132.2(2) . . . . ?
Cu1 P2 C14 C15 -7.8(3) 3_666 . . . ?
C20 P2 C14 C19 53.5(3) . . . . ?
C1 P2 C14 C19 -52.5(3) . . . . ?
Cu1 P2 C14 C19 167.5(2) 3_666 . . . ?
C19 C14 C15 C16 0.1(5) . . . . ?
P2 C14 C15 C16 175.5(3) . . . . ?
C14 C15 C16 C17 1.2(6) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C17 C18 C19 C14 1.5(5) . . . . ?
C15 C14 C19 C18 -1.5(4) . . . . ?
P2 C14 C19 C18 -176.7(2) . . . . ?
C14 P2 C20 C21 35.3(3) . . . . ?
C1 P2 C20 C21 145.5(2) . . . . ?
Cu1 P2 C20 C21 -87.0(2) 3_666 . . . ?
C14 P2 C20 C25 -152.6(2) . . . . ?
C1 P2 C20 C25 -42.4(3) . . . . ?
Cu1 P2 C20 C25 85.1(2) 3_666 . . . ?
C25 C20 C21 C22 0.7(5) . . . . ?
P2 C20 C21 C22 172.9(2) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C21 C20 C25 C24 -0.3(5) . . . . ?
P2 C20 C25 C24 -172.6(3) . . . . ?
C23 C24 C25 C20 -0.2(5) . . . . ?
N40 Cu1 N26 C34 -8.9(2) . . . . ?
P1 Cu1 N26 C34 -125.8(2) . . . . ?
P2 Cu1 N26 C34 92.6(2) 3_666 . . . ?
N40 Cu1 N26 C27 -179.5(4) . . . . ?
P1 Cu1 N26 C27 63.6(4) . . . . ?
P2 Cu1 N26 C27 -78.0(4) 3_666 . . . ?
C34 N26 C27 C28 179.5(3) . . . . ?
Cu1 N26 C27 C28 -9.7(6) . . . . ?
C34 N26 C27 C32 -0.2(4) . . . . ?
Cu1 N26 C27 C32 170.6(3) . . . . ?
N26 C27 C28 C29 -176.8(3) . . . . ?
C32 C27 C28 C29 2.9(5) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C28 C29 C30 C31 -1.8(7) . . . . ?
C29 C30 C31 C32 2.0(7) . . . . ?
C30 C31 C32 N33 176.9(4) . . . . ?
C30 C31 C32 C27 0.1(6) . . . . ?
N26 C27 C32 N33 -0.5(4) . . . . ?
C28 C27 C32 N33 179.8(3) . . . . ?
N26 C27 C32 C31 177.1(4) . . . . ?
C28 C27 C32 C31 -2.7(6) . . . . ?
C31 C32 N33 C34 -176.2(4) . . . . ?
C27 C32 N33 C34 1.0(4) . . . . ?
C27 N26 C34 N33 0.9(4) . . . . ?
Cu1 N26 C34 N33 -173.3(2) . . . . ?
C27 N26 C34 C35 -176.0(3) . . . . ?
Cu1 N26 C34 C35 9.8(4) . . . . ?
C32 N33 C34 N26 -1.2(4) . . . . ?
C32 N33 C34 C35 175.5(3) . . . . ?
N26 C34 C35 N40 -3.3(5) . . . . ?
N33 C34 C35 N40 -179.7(3) . . . . ?
N26 C34 C35 C36 173.7(4) . . . . ?
N33 C34 C35 C36 -2.7(6) . . . . ?
N40 C35 C36 C37 2.3(7) . . . . ?
C34 C35 C36 C37 -174.4(4) . . . . ?
C35 C36 C37 C38 -0.6(7) . . . . ?
C36 C37 C38 C39 -1.5(7) . . . . ?
C37 C38 C39 N40 2.1(7) . . . . ?
C36 C35 N40 C39 -1.8(5) . . . . ?
C34 C35 N40 C39 175.2(3) . . . . ?
C36 C35 N40 Cu1 177.8(3) . . . . ?
C34 C35 N40 Cu1 -5.1(4) . . . . ?
C38 C39 N40 C35 -0.4(6) . . . . ?
C38 C39 N40 Cu1 -180.0(3) . . . . ?
N26 Cu1 N40 C35 7.9(2) . . . . ?
P1 Cu1 N40 C35 113.5(2) . . . . ?
P2 Cu1 N40 C35 -89.9(2) 3_666 . . . ?
N26 Cu1 N40 C39 -172.5(3) . . . . ?
P1 Cu1 N40 C39 -66.9(3) . . . . ?
P2 Cu1 N40 C39 89.7(3) 3_666 . . . ?
C3E O1E C1E C2E -171.6(6) . . . . ?
C1E O1E C3E C4E -172.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N33 H33 F1 0.904(19) 2.24(2) 3.112(5) 162(4) .
N33 H33 F3 0.904(19) 2.46(4) 3.129(4) 131(4) .
N33 H33 F6 0.904(19) 2.35(3) 3.098(4) 140(4) .
C13 H13 N40 0.95 2.55 3.457(5) 160.0 .
C31 H31 F3 0.95 2.47 3.189(5) 132.2 .
C36 H36 F6 0.95 2.40 3.247(5) 148.3 .
C1 H1B F5 0.99 2.51 3.451(4) 159.4 4_665
C6 H6 F4 0.95 2.54 3.111(4) 118.4 4_665
C7 H7 F5 0.95 2.55 3.457(4) 159.8 4_665
C3E H3E1 F6 0.99 2.50 3.414(9) 153.9 2
C11 H11 F4 0.95 2.45 3.005(5) 117.0 3_566
C18 H18 F2 0.95 2.43 3.175(4) 135.0 3_566

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.083
# start Validation Reply Form
_vrf_PLAT250_sb324_hy_compound_4-PF6 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.6 Note  
RESPONSE: the molecule has crystallographic Ci-symmetry and all substituents
are aromatic (see the Platon-Plot below), solvent and anion shows additional 
high Uij (probably slightly disordered).
;
_vrf_PLAT910_sb324_hy_compound_4-PF6 
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         11 Report
RESPONSE: affected by beamstop (low-theta cut-off at theta = 3 deg.)
;
####################################################################### 
# 
# 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_sb750_sq_compound_11
_database_code_depnum_ccdc_archive 'CCDC 1047156'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C114 H98 Cu4 N8 P8, 2 (B F4)'
_chemical_formula_sum            'C114 H98 B2 Cu4 F8 N8 P8'
_chemical_formula_weight         2255.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.7716(6)
_cell_length_b                   15.7488(7)
_cell_length_c                   28.7966(13)
_cell_angle_alpha                87.544(2)
_cell_angle_beta                 80.793(2)
_cell_angle_gamma                71.984(2)
_cell_volume                     5437.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      68.3

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             2312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.527
_shelx_estimated_absorpt_T_min   0.538
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'

_exptl_special_details           
;
 dx = 34 mm, 12 runs, 0.5 deg. 3496 frames, 20 sec./frame
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker D8 Venture with PHOTON 100 detector'
_diffrn_measurement_method       'rotation in φ and ω, 0.5°, shutterless'
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            68531
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.951
_diffrn_reflns_theta_max         68.303
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             19857
_reflns_number_gt                17026
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    Shelxtl
_computing_publication_material  publCIF

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+9.7700P] 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         19857
_refine_ls_number_parameters     1287
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.003
_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 0.83865(3) 1.02520(3) 0.64771(2) 0.01763(9) Uani 1 1 d . . . . .
Cu2 Cu 0.60770(3) 0.96887(3) 0.71570(2) 0.01599(9) Uani 1 1 d . . . . .
Cu3 Cu 0.74396(3) 0.73240(3) 0.76856(2) 0.01717(9) Uani 1 1 d . . . . .
Cu4 Cu 0.55204(3) 0.69538(3) 0.86578(2) 0.01804(9) Uani 1 1 d . . . . .
P1 P 0.74279(5) 1.03416(5) 0.58752(2) 0.01810(14) Uani 1 1 d . . . . .
P2 P 0.53756(5) 0.99478(5) 0.64693(2) 0.01734(14) Uani 1 1 d . . . . .
P3 P 0.78393(6) 1.15661(5) 0.68432(3) 0.01904(15) Uani 1 1 d . . . . .
P4 P 0.59780(5) 1.10046(5) 0.74906(2) 0.01867(14) Uani 1 1 d . . . . .
P5 P 0.71084(5) 0.60834(4) 0.74575(2) 0.01737(14) Uani 1 1 d . . . . .
P6 P 0.59406(6) 0.55643(5) 0.84016(2) 0.01826(14) Uani 1 1 d . . . . .
P7 P 0.84112(5) 0.72191(5) 0.82996(2) 0.01750(14) Uani 1 1 d . . . . .
P8 P 0.64251(5) 0.74640(5) 0.91519(2) 0.01805(14) Uani 1 1 d . . . . .
N1 N 0.84351(17) 0.90985(15) 0.68147(8) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.76687(17) 0.87769(14) 0.70537(8) 0.0157(4) Uani 1 1 d . . . . .
N3 N 0.81056(18) 0.78895(15) 0.71028(8) 0.0185(5) Uani 1 1 d . . . . .
C4 C 0.9170(2) 0.76539(19) 0.68841(10) 0.0209(6) Uani 1 1 d . . . . .
H4 H 0.9682 0.7067 0.6860 0.025 Uiso 1 1 calc R U . . .
C5 C 0.9384(2) 0.84216(19) 0.67014(9) 0.0191(6) Uani 1 1 d . . . . .
C6 C 1.0348(2) 0.8655(2) 0.64530(10) 0.0210(6) Uani 1 1 d . . . . .
C7 C 1.1424(2) 0.8066(2) 0.63922(11) 0.0301(7) Uani 1 1 d . . . . .
H7 H 1.1561 0.7462 0.6489 0.036 Uiso 1 1 calc R U . . .
C8 C 1.2293(2) 0.8373(2) 0.61883(11) 0.0343(8) Uani 1 1 d . . . . .
H8 H 1.3038 0.7985 0.6148 0.041 Uiso 1 1 calc R U . . .
C9 C 1.2066(2) 0.9245(2) 0.60446(11) 0.0299(7) Uani 1 1 d . . . . .
H9 H 1.2652 0.9472 0.5907 0.036 Uiso 1 1 calc R U . . .
C10 C 1.0969(2) 0.9790(2) 0.61028(10) 0.0240(6) Uani 1 1 d . . . . .
H10 H 1.0815 1.0387 0.5994 0.029 Uiso 1 1 calc R U . . .
N11 N 1.01128(18) 0.95106(16) 0.63063(8) 0.0190(5) Uani 1 1 d . . . . .
N12 N 0.53017(18) 0.80312(15) 0.82241(8) 0.0167(5) Uani 1 1 d . . . . .
N13 N 0.59207(17) 0.82802(14) 0.78623(8) 0.0159(4) Uani 1 1 d . . . . .
N14 N 0.53306(17) 0.90570(15) 0.76928(8) 0.0163(4) Uani 1 1 d . . . . .
C15 C 0.4314(2) 0.93081(18) 0.79654(9) 0.0178(5) Uani 1 1 d . . . . .
H15 H 0.3721 0.9836 0.7931 0.021 Uiso 1 1 calc R U . . .
C16 C 0.4299(2) 0.86598(18) 0.83003(9) 0.0172(5) Uani 1 1 d . . . . .
C17 C 0.3503(2) 0.85241(19) 0.86997(10) 0.0194(6) Uani 1 1 d . . . . .
C18 C 0.2521(2) 0.9182(2) 0.88747(11) 0.0276(7) Uani 1 1 d . . . . .
H18 H 0.2326 0.9753 0.8732 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1836(3) 0.8991(3) 0.92571(12) 0.0377(8) Uani 1 1 d . . . . .
H19 H 0.1165 0.9432 0.9383 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2136(3) 0.8148(3) 0.94571(12) 0.0394(9) Uani 1 1 d . . . . .
H20 H 0.1667 0.7997 0.9716 0.047 Uiso 1 1 calc R U . . .
C21 C 0.3132(2) 0.7537(2) 0.92691(11) 0.0303(7) Uani 1 1 d . . . . .
H21 H 0.3344 0.6965 0.9410 0.036 Uiso 1 1 calc R U . . .
N22 N 0.38170(18) 0.77065(16) 0.88987(8) 0.0213(5) Uani 1 1 d . . . . .
C23 C 0.7677(2) 1.1186(2) 0.54599(10) 0.0238(6) Uani 1 1 d . . . . .
C24 C 0.6877(3) 1.1968(2) 0.53635(11) 0.0302(7) Uani 1 1 d . . . . .
H24 H 0.6125 1.2086 0.5511 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7181(3) 1.2580(2) 0.50486(13) 0.0415(8) Uani 1 1 d . . . . .
H25 H 0.6633 1.3118 0.4985 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8261(4) 1.2414(3) 0.48297(13) 0.0449(9) Uani 1 1 d . . . . .
H26 H 0.8457 1.2831 0.4612 0.054 Uiso 1 1 calc R U . . .
C27 C 0.9065(3) 1.1638(3) 0.49263(13) 0.0434(9) Uani 1 1 d . . . . .
H27 H 0.9814 1.1524 0.4776 0.052 Uiso 1 1 calc R U . . .
C28 C 0.8781(3) 1.1028(2) 0.52401(12) 0.0330(7) Uani 1 1 d . . . . .
H28 H 0.9338 1.0498 0.5307 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7691(2) 0.9380(2) 0.54900(10) 0.0208(6) Uani 1 1 d . . . . .
C30 C 0.8018(2) 0.8522(2) 0.56716(11) 0.0259(6) Uani 1 1 d . . . . .
H30 H 0.8153 0.8435 0.5988 0.031 Uiso 1 1 calc R U . . .
C31 C 0.8146(3) 0.7791(2) 0.53895(12) 0.0343(7) Uani 1 1 d . . . . .
H31 H 0.8355 0.7207 0.5516 0.041 Uiso 1 1 calc R U . . .
C32 C 0.7973(3) 0.7907(2) 0.49275(12) 0.0372(8) Uani 1 1 d . . . . .
H32 H 0.8067 0.7404 0.4736 0.045 Uiso 1 1 calc R U . . .
C33 C 0.7662(3) 0.8759(3) 0.47430(12) 0.0389(8) Uani 1 1 d . . . . .
H33 H 0.7545 0.8842 0.4424 0.047 Uiso 1 1 calc R U . . .
C34 C 0.7521(3) 0.9491(2) 0.50243(11) 0.0304(7) Uani 1 1 d . . . . .
H34 H 0.7305 1.0075 0.4897 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5897(2) 1.06835(19) 0.60412(10) 0.0200(6) Uani 1 1 d . . . . .
H35A H 0.5644 1.1295 0.6175 0.024 Uiso 1 1 calc R U . . .
H35B H 0.5558 1.0706 0.5753 0.024 Uiso 1 1 calc R U . . .
C36 C 0.3876(2) 1.0529(2) 0.65827(10) 0.0210(6) Uani 1 1 d . . . . .
C37 C 0.3244(2) 1.0127(2) 0.69093(11) 0.0261(6) Uani 1 1 d . . . . .
H37 H 0.3594 0.9570 0.7043 0.031 Uiso 1 1 calc R U . . .
C38 C 0.2113(3) 1.0538(2) 0.70382(12) 0.0336(7) Uani 1 1 d . . . . .
H38 H 0.1691 1.0262 0.7262 0.040 Uiso 1 1 calc R U . . .
C39 C 0.1595(2) 1.1344(2) 0.68446(12) 0.0334(8) Uani 1 1 d . . . . .
H39 H 0.0819 1.1627 0.6937 0.040 Uiso 1 1 calc R U . . .
C40 C 0.2202(2) 1.1740(2) 0.65168(11) 0.0308(7) Uani 1 1 d . . . . .
H40 H 0.1842 1.2291 0.6380 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3349(2) 1.1334(2) 0.63848(10) 0.0250(6) Uani 1 1 d . . . . .
H41 H 0.3765 1.1610 0.6159 0.030 Uiso 1 1 calc R U . . .
C42 C 0.5395(2) 0.89997(19) 0.61175(10) 0.0202(6) Uani 1 1 d . . . . .
C43 C 0.5067(2) 0.9108(2) 0.56724(11) 0.0271(6) Uani 1 1 d . . . . .
H43 H 0.4845 0.9686 0.5539 0.033 Uiso 1 1 calc R U . . .
C44 C 0.5066(3) 0.8371(2) 0.54258(11) 0.0324(7) Uani 1 1 d . . . . .
H44 H 0.4859 0.8445 0.5121 0.039 Uiso 1 1 calc R U . . .
C45 C 0.5365(3) 0.7526(2) 0.56222(12) 0.0337(8) Uani 1 1 d . . . . .
H45 H 0.5361 0.7024 0.5452 0.040 Uiso 1 1 calc R U . . .
C46 C 0.5670(3) 0.7418(2) 0.60638(12) 0.0323(7) Uani 1 1 d . . . . .
H46 H 0.5862 0.6842 0.6201 0.039 Uiso 1 1 calc R U . . .
C47 C 0.5696(2) 0.8152(2) 0.63105(11) 0.0259(6) Uani 1 1 d . . . . .
H47 H 0.5921 0.8072 0.6612 0.031 Uiso 1 1 calc R U . . .
C48 C 0.7899(2) 1.24974(19) 0.64530(10) 0.0237(6) Uani 1 1 d . . . . .
C49 C 0.6985(3) 1.3212(2) 0.63774(12) 0.0333(7) Uani 1 1 d . . . . .
H49 H 0.6264 1.3244 0.6539 0.040 Uiso 1 1 calc R U . . .
C50 C 0.7123(3) 1.3882(2) 0.60661(13) 0.0424(9) Uani 1 1 d . . . . .
H50 H 0.6496 1.4374 0.6018 0.051 Uiso 1 1 calc R U . . .
C51 C 0.8163(3) 1.3839(2) 0.58264(13) 0.0432(9) Uani 1 1 d . . . . .
H51 H 0.8254 1.4298 0.5614 0.052 Uiso 1 1 calc R U . . .
C52 C 0.9067(3) 1.3127(3) 0.58968(14) 0.0490(10) Uani 1 1 d . . . . .
H52 H 0.9785 1.3096 0.5732 0.059 Uiso 1 1 calc R U . . .
C53 C 0.8941(3) 1.2460(2) 0.62044(13) 0.0388(8) Uani 1 1 d . . . . .
H53 H 0.9573 1.1969 0.6248 0.047 Uiso 1 1 calc R U . . .
C54 C 0.8554(2) 1.17401(19) 0.73146(10) 0.0217(6) Uani 1 1 d . . . . .
C55 C 0.9149(2) 1.0997(2) 0.75434(11) 0.0253(6) Uani 1 1 d . . . . .
H55 H 0.9220 1.0416 0.7438 0.030 Uiso 1 1 calc R U . . .
C56 C 0.9642(3) 1.1094(2) 0.79262(11) 0.0306(7) Uani 1 1 d . . . . .
H56 H 1.0042 1.0583 0.8083 0.037 Uiso 1 1 calc R U . . .
C57 C 0.9547(3) 1.1943(2) 0.80774(11) 0.0325(7) Uani 1 1 d . . . . .
H57 H 0.9877 1.2014 0.8341 0.039 Uiso 1 1 calc R U . . .
C58 C 0.8977(3) 1.2680(2) 0.78464(12) 0.0326(7) Uani 1 1 d . . . . .
H58 H 0.8924 1.3260 0.7949 0.039 Uiso 1 1 calc R U . . .
C59 C 0.8480(3) 1.2589(2) 0.74655(11) 0.0274(6) Uani 1 1 d . . . . .
H59 H 0.8089 1.3104 0.7308 0.033 Uiso 1 1 calc R U . . .
C60 C 0.6374(2) 1.18845(18) 0.71251(10) 0.0209(6) Uani 1 1 d . . . . .
H60A H 0.5894 1.2055 0.6877 0.025 Uiso 1 1 calc R U . . .
H60B H 0.6222 1.2418 0.7325 0.025 Uiso 1 1 calc R U . . .
C61 C 0.4517(2) 1.15775(19) 0.77194(11) 0.0228(6) Uani 1 1 d . . . . .
C62 C 0.4089(3) 1.1426(2) 0.81796(12) 0.0296(7) Uani 1 1 d . . . . .
H62 H 0.4574 1.1073 0.8381 0.036 Uiso 1 1 calc R U . . .
C63 C 0.2960(3) 1.1783(2) 0.83483(13) 0.0370(8) Uani 1 1 d . . . . .
H63 H 0.2675 1.1676 0.8663 0.044 Uiso 1 1 calc R U . . .
C64 C 0.2253(3) 1.2296(2) 0.80549(14) 0.0371(8) Uani 1 1 d . . . . .
H64 H 0.1479 1.2538 0.8168 0.045 Uiso 1 1 calc R U . . .
C65 C 0.2670(3) 1.2457(2) 0.75994(13) 0.0336(8) Uani 1 1 d . . . . .
H65 H 0.2181 1.2814 0.7401 0.040 Uiso 1 1 calc R U . . .
C66 C 0.3794(2) 1.2105(2) 0.74280(12) 0.0291(7) Uani 1 1 d . . . . .
H66 H 0.4073 1.2221 0.7114 0.035 Uiso 1 1 calc R U . . .
C67 C 0.6639(2) 1.0964(2) 0.80119(10) 0.0227(6) Uani 1 1 d . . . . .
C68 C 0.6534(3) 1.1743(2) 0.82561(11) 0.0304(7) Uani 1 1 d . . . . .
H68 H 0.6094 1.2304 0.8156 0.036 Uiso 1 1 calc R U . . .
C69 C 0.7065(3) 1.1705(3) 0.86412(12) 0.0376(8) Uani 1 1 d . . . . .
H69 H 0.6993 1.2237 0.8804 0.045 Uiso 1 1 calc R U . . .
C70 C 0.7702(3) 1.0890(3) 0.87909(11) 0.0387(8) Uani 1 1 d . . . . .
H70 H 0.8075 1.0865 0.9054 0.046 Uiso 1 1 calc R U . . .
C71 C 0.7799(3) 1.0110(2) 0.85590(11) 0.0335(7) Uani 1 1 d . . . . .
H71 H 0.8234 0.9551 0.8663 0.040 Uiso 1 1 calc R U . . .
C72 C 0.7256(2) 1.0151(2) 0.81722(10) 0.0252(6) Uani 1 1 d . . . . .
H72 H 0.7310 0.9615 0.8017 0.030 Uiso 1 1 calc R U . . .
C73 C 0.8240(2) 0.54892(19) 0.70030(10) 0.0221(6) Uani 1 1 d . . . . .
C74 C 0.8356(3) 0.5896(2) 0.65662(11) 0.0311(7) Uani 1 1 d . . . . .
H74 H 0.7804 0.6430 0.6500 0.037 Uiso 1 1 calc R U . . .
C75 C 0.9271(3) 0.5526(3) 0.62276(13) 0.0432(9) Uani 1 1 d . . . . .
H75 H 0.9336 0.5805 0.5930 0.052 Uiso 1 1 calc R U . . .
C76 C 1.0090(3) 0.4756(3) 0.63187(14) 0.0485(10) Uani 1 1 d . . . . .
H76 H 1.0721 0.4510 0.6087 0.058 Uiso 1 1 calc R U . . .
C77 C 0.9983(3) 0.4351(2) 0.67442(13) 0.0414(9) Uani 1 1 d . . . . .
H77 H 1.0542 0.3820 0.6808 0.050 Uiso 1 1 calc R U . . .
C78 C 0.9065(3) 0.4711(2) 0.70861(11) 0.0286(7) Uani 1 1 d . . . . .
H78 H 0.9001 0.4420 0.7380 0.034 Uiso 1 1 calc R U . . .
C79 C 0.5853(2) 0.61640(19) 0.72079(10) 0.0218(6) Uani 1 1 d . . . . .
C80 C 0.4965(2) 0.6949(2) 0.72576(11) 0.0255(6) Uani 1 1 d . . . . .
H80 H 0.5029 0.7456 0.7404 0.031 Uiso 1 1 calc R U . . .
C81 C 0.3982(3) 0.6995(2) 0.70933(12) 0.0323(7) Uani 1 1 d . . . . .
H81 H 0.3374 0.7531 0.7130 0.039 Uiso 1 1 calc R U . . .
C82 C 0.3892(3) 0.6261(2) 0.68762(13) 0.0372(8) Uani 1 1 d . . . . .
H82 H 0.3224 0.6297 0.6761 0.045 Uiso 1 1 calc R U . . .
C83 C 0.4767(3) 0.5476(2) 0.68261(13) 0.0377(8) Uani 1 1 d . . . . .
H83 H 0.4697 0.4970 0.6681 0.045 Uiso 1 1 calc R U . . .
C84 C 0.5748(3) 0.5430(2) 0.69889(12) 0.0308(7) Uani 1 1 d . . . . .
H84 H 0.6354 0.4893 0.6951 0.037 Uiso 1 1 calc R U . . .
C85 C 0.7102(2) 0.52283(18) 0.79104(10) 0.0190(6) Uani 1 1 d . . . . .
H85A H 0.7813 0.5072 0.8038 0.023 Uiso 1 1 calc R U . . .
H85B H 0.7070 0.4684 0.7761 0.023 Uiso 1 1 calc R U . . .
C86 C 0.4854(2) 0.52011(19) 0.82040(10) 0.0227(6) Uani 1 1 d . . . . .
C87 C 0.3823(2) 0.5811(2) 0.81708(12) 0.0308(7) Uani 1 1 d . . . . .
H87 H 0.3681 0.6422 0.8246 0.037 Uiso 1 1 calc R U . . .
C88 C 0.2995(3) 0.5526(3) 0.80273(15) 0.0443(9) Uani 1 1 d . . . . .
H88 H 0.2287 0.5945 0.8005 0.053 Uiso 1 1 calc R U . . .
C89 C 0.3194(3) 0.4647(3) 0.79181(15) 0.0449(9) Uani 1 1 d . . . . .
H89 H 0.2625 0.4458 0.7820 0.054 Uiso 1 1 calc R U . . .
C90 C 0.4220(3) 0.4034(2) 0.79501(15) 0.0422(9) Uani 1 1 d . . . . .
H90 H 0.4356 0.3423 0.7876 0.051 Uiso 1 1 calc R U . . .
C91 C 0.5048(3) 0.4312(2) 0.80904(13) 0.0333(7) Uani 1 1 d . . . . .
H91 H 0.5757 0.3891 0.8109 0.040 Uiso 1 1 calc R U . . .
C92 C 0.6406(2) 0.46963(19) 0.88330(10) 0.0216(6) Uani 1 1 d . . . . .
C93 C 0.5612(3) 0.4454(2) 0.91542(11) 0.0318(7) Uani 1 1 d . . . . .
H93 H 0.4843 0.4724 0.9138 0.038 Uiso 1 1 calc R U . . .
C94 C 0.5928(3) 0.3830(2) 0.94939(12) 0.0376(8) Uani 1 1 d . . . . .
H94 H 0.5376 0.3678 0.9713 0.045 Uiso 1 1 calc R U . . .
C95 C 0.7044(3) 0.3421(2) 0.95195(11) 0.0363(8) Uani 1 1 d . . . . .
H95 H 0.7258 0.2975 0.9749 0.044 Uiso 1 1 calc R U . . .
C96 C 0.7845(3) 0.3662(2) 0.92109(11) 0.0328(7) Uani 1 1 d . . . . .
H96 H 0.8612 0.3392 0.9231 0.039 Uiso 1 1 calc R U . . .
C97 C 0.7525(3) 0.4305(2) 0.88697(11) 0.0266(6) Uani 1 1 d . . . . .
H97 H 0.8077 0.4476 0.8660 0.032 Uiso 1 1 calc R U . . .
C98 C 0.9146(2) 0.60883(18) 0.84713(10) 0.0203(6) Uani 1 1 d . . . . .
C99 C 0.9685(2) 0.54770(19) 0.81054(11) 0.0231(6) Uani 1 1 d . . . . .
H99 H 0.9624 0.5653 0.7789 0.028 Uiso 1 1 calc R U . . .
C100 C 1.0307(2) 0.4616(2) 0.82021(12) 0.0268(6) Uani 1 1 d . . . . .
H100 H 1.0678 0.4207 0.7951 0.032 Uiso 1 1 calc R U . . .
C101 C 1.0392(2) 0.4350(2) 0.86607(12) 0.0306(7) Uani 1 1 d . . . . .
H101 H 1.0812 0.3757 0.8726 0.037 Uiso 1 1 calc R U . . .
C102 C 0.9864(2) 0.4950(2) 0.90258(12) 0.0303(7) Uani 1 1 d . . . . .
H102 H 0.9922 0.4767 0.9342 0.036 Uiso 1 1 calc R U . . .
C103 C 0.9250(2) 0.5817(2) 0.89309(11) 0.0251(6) Uani 1 1 d . . . . .
H103 H 0.8898 0.6227 0.9183 0.030 Uiso 1 1 calc R U . . .
C104 C 0.9580(2) 0.76950(18) 0.82004(10) 0.0197(6) Uani 1 1 d . . . . .
C105 C 0.9619(2) 0.8308(2) 0.78431(10) 0.0247(6) Uani 1 1 d . . . . .
H105 H 0.9018 0.8511 0.7668 0.030 Uiso 1 1 calc R U . . .
C106 C 1.0529(2) 0.8630(2) 0.77380(11) 0.0276(6) Uani 1 1 d . . . . .
H106 H 1.0557 0.9037 0.7486 0.033 Uiso 1 1 calc R U . . .
C107 C 1.1389(2) 0.8359(2) 0.79989(12) 0.0295(7) Uani 1 1 d . . . . .
H107 H 1.2012 0.8577 0.7927 0.035 Uiso 1 1 calc R U . . .
C108 C 1.1340(3) 0.7774(2) 0.83625(13) 0.0349(8) Uani 1 1 d . . . . .
H108 H 1.1923 0.7600 0.8548 0.042 Uiso 1 1 calc R U . . .
C109 C 1.0448(3) 0.7432(2) 0.84630(12) 0.0303(7) Uani 1 1 d . . . . .
H109 H 1.0431 0.7017 0.8712 0.036 Uiso 1 1 calc R U . . .
C110 C 0.7636(2) 0.77994(19) 0.88545(10) 0.0216(6) Uani 1 1 d . . . . .
H11A H 0.7368 0.8446 0.8788 0.026 Uiso 1 1 calc R U . . .
H11B H 0.8169 0.7715 0.9080 0.026 Uiso 1 1 calc R U . . .
C111 C 0.5461(2) 0.85164(19) 0.94073(10) 0.0219(6) Uani 1 1 d . . . . .
C112 C 0.5308(2) 0.9328(2) 0.91770(11) 0.0253(6) Uani 1 1 d . . . . .
H112 H 0.5786 0.9368 0.8894 0.030 Uiso 1 1 calc R U . . .
C113 C 0.4459(3) 1.0083(2) 0.93592(12) 0.0327(7) Uani 1 1 d . . . . .
H113 H 0.4369 1.0639 0.9203 0.039 Uiso 1 1 calc R U . . .
C114 C 0.3748(3) 1.0027(2) 0.97658(12) 0.0373(8) Uani 1 1 d . . . . .
H114 H 0.3162 1.0541 0.9887 0.045 Uiso 1 1 calc R U . . .
C115 C 0.3891(3) 0.9225(2) 0.99948(12) 0.0383(8) Uani 1 1 d . . . . .
H115 H 0.3402 0.9185 1.0275 0.046 Uiso 1 1 calc R U . . .
C116 C 0.4744(3) 0.8473(2) 0.98201(11) 0.0308(7) Uani 1 1 d . . . . .
H116 H 0.4840 0.7924 0.9983 0.037 Uiso 1 1 calc R U . . .
C117 C 0.6894(2) 0.6860(2) 0.96732(10) 0.0228(6) Uani 1 1 d . . . . .
C118 C 0.7359(3) 0.7228(2) 0.99901(11) 0.0316(7) Uani 1 1 d . . . . .
H118 H 0.7448 0.7803 0.9935 0.038 Uiso 1 1 calc R U . . .
C119 C 0.7691(3) 0.6750(3) 1.03857(13) 0.0416(9) Uani 1 1 d . . . . .
H119 H 0.8014 0.6997 1.0600 0.050 Uiso 1 1 calc R U . . .
C120 C 0.7554(3) 0.5919(3) 1.04704(12) 0.0394(8) Uani 1 1 d . . . . .
H120 H 0.7762 0.5604 1.0747 0.047 Uiso 1 1 calc R U . . .
C121 C 0.7114(3) 0.5545(2) 1.01545(12) 0.0338(7) Uani 1 1 d . . . . .
H121 H 0.7039 0.4965 1.0208 0.041 Uiso 1 1 calc R U . . .
C122 C 0.6781(2) 0.6019(2) 0.97573(10) 0.0262(6) Uani 1 1 d . . . . .
H122 H 0.6472 0.5763 0.9541 0.031 Uiso 1 1 calc R U . . .
B1 B 0.0505(5) 1.1601(4) 0.9316(2) 0.0362(12) Uiso 0.572(5) 1 d D . P A 1
F1 F 0.0535(5) 1.2421(3) 0.9123(2) 0.053(2) Uiso 0.572(5) 1 d D . P A 1
F2 F 0.1234(6) 1.1362(5) 0.9647(2) 0.098(2) Uiso 0.572(5) 1 d D . P A 1
F3 F -0.0557(4) 1.1684(3) 0.95633(17) 0.0673(15) Uiso 0.572(5) 1 d D . P A 1
F4 F 0.0656(4) 1.0976(3) 0.89746(16) 0.0667(15) Uiso 0.572(5) 1 d D . P A 1
B1A B 0.0445(5) 1.1789(5) 0.9435(2) 0.0362(12) Uiso 0.428(5) 1 d D . P A 2
F1A F 0.0531(5) 1.2310(4) 0.9036(2) 0.0369(19) Uiso 0.428(5) 1 d D . P A 2
F2A F 0.1513(5) 1.1295(4) 0.9494(2) 0.0537(17) Uiso 0.428(5) 1 d D . P A 2
F3A F -0.0174(8) 1.1219(6) 0.9379(4) 0.123(4) Uiso 0.428(5) 1 d D . P A 2
F4A F -0.0138(6) 1.2337(5) 0.9809(2) 0.086(2) Uiso 0.428(5) 1 d D . P A 2
B2 B 0.3933(6) 0.3438(5) 0.6051(3) 0.0704(17) Uiso 0.574(7) 1 d D . P B 1
F5 F 0.4519(5) 0.2920(4) 0.6379(2) 0.065(2) Uiso 0.574(7) 1 d D . P B 1
F6 F 0.4046(5) 0.2960(4) 0.56435(18) 0.083(2) Uiso 0.574(7) 1 d D . P B 1
F7 F 0.2793(5) 0.3695(5) 0.6214(3) 0.132(3) Uiso 0.574(7) 1 d D . P B 1
F8 F 0.4142(6) 0.4253(4) 0.6018(3) 0.108(2) Uiso 0.574(7) 1 d D . P B 1
B2A B 0.3892(7) 0.3571(6) 0.6061(3) 0.0704(17) Uiso 0.426(7) 1 d D . P B 2
F5A F 0.4599(6) 0.2860(4) 0.6257(3) 0.050(2) Uiso 0.426(7) 1 d D . P B 2
F6A F 0.3213(9) 0.4104(7) 0.6434(4) 0.155(5) Uiso 0.426(7) 1 d D . P B 2
F7A F 0.4539(7) 0.3998(6) 0.5762(3) 0.098(3) Uiso 0.426(7) 1 d D . P B 2
F8A F 0.3141(6) 0.3325(5) 0.5843(3) 0.087(3) Uiso 0.426(7) 1 d D . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.012(2) . ?
Cu1 N11 2.139(2) . ?
Cu1 P3 2.2223(8) . ?
Cu1 P1 2.2528(8) . ?
Cu2 N14 2.065(2) . ?
Cu2 N2 2.079(2) . ?
Cu2 P2 2.2722(8) . ?
Cu2 P4 2.2810(8) . ?
Cu3 N3 2.054(2) . ?
Cu3 N13 2.057(2) . ?
Cu3 P5 2.2666(8) . ?
Cu3 P7 2.2898(8) . ?
Cu4 N12 2.038(2) . ?
Cu4 N22 2.147(2) . ?
Cu4 P6 2.2151(8) . ?
Cu4 P8 2.2810(8) . ?
P1 C23 1.817(3) . ?
P1 C29 1.829(3) . ?
P1 C35 1.847(3) . ?
P2 C36 1.831(3) . ?
P2 C42 1.832(3) . ?
P2 C35 1.843(3) . ?
P3 C48 1.822(3) . ?
P3 C54 1.826(3) . ?
P3 C60 1.839(3) . ?
P4 C67 1.826(3) . ?
P4 C61 1.829(3) . ?
P4 C60 1.850(3) . ?
P5 C79 1.827(3) . ?
P5 C73 1.828(3) . ?
P5 C85 1.835(3) . ?
P6 C86 1.830(3) . ?
P6 C92 1.831(3) . ?
P6 C85 1.841(3) . ?
P7 C98 1.826(3) . ?
P7 C104 1.847(3) . ?
P7 C110 1.852(3) . ?
P8 C117 1.825(3) . ?
P8 C111 1.832(3) . ?
P8 C110 1.856(3) . ?
N1 N2 1.323(3) . ?
N1 C5 1.347(3) . ?
N2 N3 1.346(3) . ?
N3 C4 1.348(3) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.463(4) . ?
C6 N11 1.352(4) . ?
C6 C7 1.388(4) . ?
C7 C8 1.381(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 N11 1.342(4) . ?
C10 H10 0.9500 . ?
N12 N13 1.326(3) . ?
N12 C16 1.346(3) . ?
N13 N14 1.341(3) . ?
N14 C15 1.356(3) . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.463(4) . ?
C17 N22 1.356(4) . ?
C17 C18 1.392(4) . ?
C18 C19 1.375(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(5) . ?
C20 H20 0.9500 . ?
C21 N22 1.340(4) . ?
C21 H21 0.9500 . ?
C23 C24 1.385(4) . ?
C23 C28 1.401(4) . ?
C24 C25 1.395(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.388(4) . ?
C29 C30 1.391(4) . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C41 1.385(4) . ?
C36 C37 1.399(4) . ?
C37 C38 1.384(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.400(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.388(4) . ?
C42 C43 1.399(4) . ?
C43 C44 1.387(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.388(4) . ?
C48 C53 1.392(4) . ?
C49 C50 1.390(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.373(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.376(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.387(4) . ?
C54 C59 1.394(4) . ?
C55 C56 1.390(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.374(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.386(4) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.391(4) . ?
C61 C66 1.401(5) . ?
C62 C63 1.389(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.378(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.383(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.384(4) . ?
C67 C68 1.401(4) . ?
C68 C69 1.379(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.383(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.385(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.392(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.387(4) . ?
C73 C74 1.394(4) . ?
C74 C75 1.385(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.363(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.391(5) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.390(4) . ?
C79 C84 1.392(4) . ?
C80 C81 1.391(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.381(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.381(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.387(4) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.384(4) . ?
C86 C91 1.388(4) . ?
C87 C88 1.393(4) . ?
C87 H87 0.9500 . ?
C88 C89 1.370(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.380(5) . ?
C89 H89 0.9500 . ?
C90 C91 1.383(4) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 C97 1.390(4) . ?
C92 C93 1.392(4) . ?
C93 C94 1.373(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.383(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.379(5) . ?
C95 H95 0.9500 . ?
C96 C97 1.394(4) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 C103 1.387(4) . ?
C98 C99 1.399(4) . ?
C99 C100 1.385(4) . ?
C99 H99 0.9500 . ?
C100 C101 1.379(5) . ?
C100 H100 0.9500 . ?
C101 C102 1.384(5) . ?
C101 H101 0.9500 . ?
C102 C103 1.389(4) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 C105 1.387(4) . ?
C104 C109 1.389(4) . ?
C105 C106 1.392(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.378(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.372(5) . ?
C107 H107 0.9500 . ?
C108 C109 1.391(4) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.387(4) . ?
C111 C116 1.393(4) . ?
C112 C113 1.393(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.380(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.375(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.385(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C122 1.383(4) . ?
C117 C118 1.398(4) . ?
C118 C119 1.388(5) . ?
C118 H118 0.9500 . ?
C119 C120 1.380(5) . ?
C119 H119 0.9500 . ?
C120 C121 1.380(5) . ?
C120 H120 0.9500 . ?
C121 C122 1.391(4) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
B1 F4 1.370(5) . ?
B1 F1 1.393(5) . ?
B1 F3 1.397(6) . ?
B1 F2 1.399(6) . ?
B1A F4A 1.374(6) . ?
B1A F2A 1.378(6) . ?
B1A F1A 1.393(6) . ?
B1A F3A 1.395(6) . ?
B2 F5 1.379(6) . ?
B2 F6 1.385(6) . ?
B2 F8 1.387(6) . ?
B2 F7 1.392(6) . ?
B2A F5A 1.369(7) . ?
B2A F8A 1.380(7) . ?
B2A F6A 1.392(7) . ?
B2A F7A 1.394(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
N1 Cu1 N11 78.66(9) . . ?
N1 Cu1 P3 123.08(7) . . ?
N11 Cu1 P3 121.47(7) . . ?
N1 Cu1 P1 107.91(7) . . ?
N11 Cu1 P1 113.27(6) . . ?
P3 Cu1 P1 109.28(3) . . ?
N14 Cu2 N2 99.46(9) . . ?
N14 Cu2 P2 118.80(6) . . ?
N2 Cu2 P2 110.43(6) . . ?
N14 Cu2 P4 103.66(6) . . ?
N2 Cu2 P4 113.98(6) . . ?
P2 Cu2 P4 110.20(3) . . ?
N3 Cu3 N13 100.91(9) . . ?
N3 Cu3 P5 108.65(7) . . ?
N13 Cu3 P5 107.43(6) . . ?
N3 Cu3 P7 112.16(7) . . ?
N13 Cu3 P7 107.49(6) . . ?
P5 Cu3 P7 118.61(3) . . ?
N12 Cu4 N22 78.15(9) . . ?
N12 Cu4 P6 123.35(7) . . ?
N22 Cu4 P6 120.17(7) . . ?
N12 Cu4 P8 95.35(7) . . ?
N22 Cu4 P8 101.33(7) . . ?
P6 Cu4 P8 126.56(3) . . ?
C23 P1 C29 102.10(13) . . ?
C23 P1 C35 104.31(13) . . ?
C29 P1 C35 102.23(12) . . ?
C23 P1 Cu1 110.33(10) . . ?
C29 P1 Cu1 120.88(10) . . ?
C35 P1 Cu1 115.07(9) . . ?
C36 P2 C42 100.33(12) . . ?
C36 P2 C35 102.59(13) . . ?
C42 P2 C35 104.54(13) . . ?
C36 P2 Cu2 110.18(9) . . ?
C42 P2 Cu2 119.31(10) . . ?
C35 P2 Cu2 117.38(9) . . ?
C48 P3 C54 102.28(13) . . ?
C48 P3 C60 103.53(13) . . ?
C54 P3 C60 102.66(13) . . ?
C48 P3 Cu1 113.81(9) . . ?
C54 P3 Cu1 119.85(10) . . ?
C60 P3 Cu1 112.80(9) . . ?
C67 P4 C61 101.65(13) . . ?
C67 P4 C60 104.02(13) . . ?
C61 P4 C60 101.58(13) . . ?
C67 P4 Cu2 118.32(10) . . ?
C61 P4 Cu2 108.20(9) . . ?
C60 P4 Cu2 120.31(9) . . ?
C79 P5 C73 103.57(13) . . ?
C79 P5 C85 102.29(13) . . ?
C73 P5 C85 102.59(13) . . ?
C79 P5 Cu3 120.92(10) . . ?
C73 P5 Cu3 109.72(9) . . ?
C85 P5 Cu3 115.64(9) . . ?
C86 P6 C92 100.23(13) . . ?
C86 P6 C85 103.05(13) . . ?
C92 P6 C85 101.32(13) . . ?
C86 P6 Cu4 118.87(10) . . ?
C92 P6 Cu4 115.22(9) . . ?
C85 P6 Cu4 115.54(9) . . ?
C98 P7 C104 99.68(12) . . ?
C98 P7 C110 105.37(13) . . ?
C104 P7 C110 99.95(12) . . ?
C98 P7 Cu3 115.90(9) . . ?
C104 P7 Cu3 116.10(10) . . ?
C110 P7 Cu3 117.26(9) . . ?
C117 P8 C111 101.90(13) . . ?
C117 P8 C110 104.71(13) . . ?
C111 P8 C110 102.91(13) . . ?
C117 P8 Cu4 123.22(10) . . ?
C111 P8 Cu4 107.03(9) . . ?
C110 P8 Cu4 114.59(9) . . ?
N2 N1 C5 108.9(2) . . ?
N2 N1 Cu1 134.00(17) . . ?
C5 N1 Cu1 115.34(18) . . ?
N1 N2 N3 109.4(2) . . ?
N1 N2 Cu2 113.96(16) . . ?
N3 N2 Cu2 135.68(17) . . ?
N2 N3 C4 107.5(2) . . ?
N2 N3 Cu3 116.80(16) . . ?
C4 N3 Cu3 128.19(19) . . ?
N3 C4 C5 107.6(2) . . ?
N3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
N1 C5 C4 106.6(2) . . ?
N1 C5 C6 116.9(2) . . ?
C4 C5 C6 136.4(3) . . ?
N11 C6 C7 122.5(3) . . ?
N11 C6 C5 114.2(2) . . ?
C7 C6 C5 123.3(3) . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N11 C10 C9 122.9(3) . . ?
N11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 N11 C6 117.5(2) . . ?
C10 N11 Cu1 129.3(2) . . ?
C6 N11 Cu1 113.09(17) . . ?
N13 N12 C16 108.5(2) . . ?
N13 N12 Cu4 135.24(17) . . ?
C16 N12 Cu4 116.28(18) . . ?
N12 N13 N14 109.8(2) . . ?
N12 N13 Cu3 111.76(16) . . ?
N14 N13 Cu3 138.17(17) . . ?
N13 N14 C15 107.1(2) . . ?
N13 N14 Cu2 120.13(16) . . ?
C15 N14 Cu2 132.45(18) . . ?
N14 C15 C16 107.6(2) . . ?
N14 C15 H15 126.2 . . ?
C16 C15 H15 126.2 . . ?
N12 C16 C15 107.0(2) . . ?
N12 C16 C17 116.9(2) . . ?
C15 C16 C17 136.0(2) . . ?
N22 C17 C18 122.2(3) . . ?
N22 C17 C16 114.3(2) . . ?
C18 C17 C16 123.5(3) . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
N22 C21 C20 123.6(3) . . ?
N22 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
C21 N22 C17 117.6(3) . . ?
C21 N22 Cu4 127.8(2) . . ?
C17 N22 Cu4 113.31(17) . . ?
C24 C23 C28 119.1(3) . . ?
C24 C23 P1 125.1(2) . . ?
C28 C23 P1 115.7(2) . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C34 C29 C30 119.2(3) . . ?
C34 C29 P1 121.2(2) . . ?
C30 C29 P1 119.6(2) . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C29 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
P2 C35 P1 114.74(15) . . ?
P2 C35 H35A 108.6 . . ?
P1 C35 H35A 108.6 . . ?
P2 C35 H35B 108.6 . . ?
P1 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C41 C36 C37 119.0(3) . . ?
C41 C36 P2 125.0(2) . . ?
C37 C36 P2 115.9(2) . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.3(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 120.0(3) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C47 C42 C43 119.2(3) . . ?
C47 C42 P2 118.5(2) . . ?
C43 C42 P2 122.2(2) . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C42 C47 C46 120.4(3) . . ?
C42 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 C53 118.7(3) . . ?
C49 C48 P3 124.8(2) . . ?
C53 C48 P3 116.5(2) . . ?
C48 C49 C50 120.1(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.5(3) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C50 119.6(3) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C53 120.5(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C48 120.7(3) . . ?
C52 C53 H53 119.6 . . ?
C48 C53 H53 119.6 . . ?
C55 C54 C59 119.2(3) . . ?
C55 C54 P3 118.3(2) . . ?
C59 C54 P3 122.4(2) . . ?
C54 C55 C56 120.6(3) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C57 C56 C55 119.6(3) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C58 C57 C56 120.0(3) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.8(3) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C58 C59 C54 119.8(3) . . ?
C58 C59 H59 120.1 . . ?
C54 C59 H59 120.1 . . ?
P3 C60 P4 114.73(15) . . ?
P3 C60 H60A 108.6 . . ?
P4 C60 H60A 108.6 . . ?
P3 C60 H60B 108.6 . . ?
P4 C60 H60B 108.6 . . ?
H60A C60 H60B 107.6 . . ?
C62 C61 C66 119.0(3) . . ?
C62 C61 P4 119.6(2) . . ?
C66 C61 P4 121.2(2) . . ?
C63 C62 C61 120.8(3) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 119.6(3) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 120.1(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.8(3) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C61 119.8(3) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
C72 C67 C68 118.9(3) . . ?
C72 C67 P4 119.9(2) . . ?
C68 C67 P4 121.2(2) . . ?
C69 C68 C67 120.6(3) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 120.0(3) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C71 120.3(3) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C70 C71 C72 119.7(3) . . ?
C70 C71 H71 120.2 . . ?
C72 C71 H71 120.2 . . ?
C67 C72 C71 120.6(3) . . ?
C67 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C78 C73 C74 118.1(3) . . ?
C78 C73 P5 123.4(2) . . ?
C74 C73 P5 118.0(2) . . ?
C75 C74 C73 120.4(3) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C76 C75 C74 120.6(3) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C77 C76 C75 119.4(3) . . ?
C77 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
C76 C77 C78 120.6(3) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C73 C78 C77 120.9(3) . . ?
C73 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C80 C79 C84 119.2(3) . . ?
C80 C79 P5 120.0(2) . . ?
C84 C79 P5 120.7(2) . . ?
C79 C80 C81 120.2(3) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C82 C81 C80 119.9(3) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C81 C82 C83 120.5(3) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C82 C83 C84 119.6(3) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 H83 120.2 . . ?
C83 C84 C79 120.6(3) . . ?
C83 C84 H84 119.7 . . ?
C79 C84 H84 119.7 . . ?
P5 C85 P6 114.43(14) . . ?
P5 C85 H85A 108.7 . . ?
P6 C85 H85A 108.7 . . ?
P5 C85 H85B 108.7 . . ?
P6 C85 H85B 108.7 . . ?
H85A C85 H85B 107.6 . . ?
C87 C86 C91 119.3(3) . . ?
C87 C86 P6 120.2(2) . . ?
C91 C86 P6 120.5(2) . . ?
C86 C87 C88 119.8(3) . . ?
C86 C87 H87 120.1 . . ?
C88 C87 H87 120.1 . . ?
C89 C88 C87 120.5(3) . . ?
C89 C88 H88 119.8 . . ?
C87 C88 H88 119.8 . . ?
C88 C89 C90 120.1(3) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C89 C90 C91 119.8(3) . . ?
C89 C90 H90 120.1 . . ?
C91 C90 H90 120.1 . . ?
C90 C91 C86 120.6(3) . . ?
C90 C91 H91 119.7 . . ?
C86 C91 H91 119.7 . . ?
C97 C92 C93 118.5(3) . . ?
C97 C92 P6 122.3(2) . . ?
C93 C92 P6 119.1(2) . . ?
C94 C93 C92 120.8(3) . . ?
C94 C93 H93 119.6 . . ?
C92 C93 H93 119.6 . . ?
C93 C94 C95 120.5(3) . . ?
C93 C94 H94 119.7 . . ?
C95 C94 H94 119.7 . . ?
C96 C95 C94 119.8(3) . . ?
C96 C95 H95 120.1 . . ?
C94 C95 H95 120.1 . . ?
C95 C96 C97 119.7(3) . . ?
C95 C96 H96 120.1 . . ?
C97 C96 H96 120.1 . . ?
C92 C97 C96 120.7(3) . . ?
C92 C97 H97 119.7 . . ?
C96 C97 H97 119.7 . . ?
C103 C98 C99 118.8(3) . . ?
C103 C98 P7 124.7(2) . . ?
C99 C98 P7 116.4(2) . . ?
C100 C99 C98 120.4(3) . . ?
C100 C99 H99 119.8 . . ?
C98 C99 H99 119.8 . . ?
C101 C100 C99 120.3(3) . . ?
C101 C100 H100 119.8 . . ?
C99 C100 H100 119.8 . . ?
C100 C101 C102 119.8(3) . . ?
C100 C101 H101 120.1 . . ?
C102 C101 H101 120.1 . . ?
C101 C102 C103 120.1(3) . . ?
C101 C102 H102 119.9 . . ?
C103 C102 H102 119.9 . . ?
C98 C103 C102 120.5(3) . . ?
C98 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C105 C104 C109 118.7(3) . . ?
C105 C104 P7 119.4(2) . . ?
C109 C104 P7 121.8(2) . . ?
C104 C105 C106 120.7(3) . . ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 119.7 . . ?
C107 C106 C105 120.0(3) . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C108 C107 C106 119.6(3) . . ?
C108 C107 H107 120.2 . . ?
C106 C107 H107 120.2 . . ?
C107 C108 C109 120.8(3) . . ?
C107 C108 H108 119.6 . . ?
C109 C108 H108 119.6 . . ?
C104 C109 C108 120.1(3) . . ?
C104 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
P7 C110 P8 117.90(15) . . ?
P7 C110 H11A 107.8 . . ?
P8 C110 H11A 107.8 . . ?
P7 C110 H11B 107.8 . . ?
P8 C110 H11B 107.8 . . ?
H11A C110 H11B 107.2 . . ?
C112 C111 C116 118.7(3) . . ?
C112 C111 P8 123.0(2) . . ?
C116 C111 P8 117.7(2) . . ?
C111 C112 C113 120.4(3) . . ?
C111 C112 H112 119.8 . . ?
C113 C112 H112 119.8 . . ?
C114 C113 C112 120.3(3) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C115 C114 C113 119.7(3) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C114 C115 C116 120.4(3) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C115 C116 C111 120.6(3) . . ?
C115 C116 H116 119.7 . . ?
C111 C116 H116 119.7 . . ?
C122 C117 C118 119.3(3) . . ?
C122 C117 P8 119.1(2) . . ?
C118 C117 P8 121.6(2) . . ?
C119 C118 C117 119.7(3) . . ?
C119 C118 H118 120.2 . . ?
C117 C118 H118 120.2 . . ?
C120 C119 C118 120.5(3) . . ?
C120 C119 H119 119.8 . . ?
C118 C119 H119 119.8 . . ?
C119 C120 C121 120.1(3) . . ?
C119 C120 H120 119.9 . . ?
C121 C120 H120 119.9 . . ?
C120 C121 C122 119.7(3) . . ?
C120 C121 H121 120.1 . . ?
C122 C121 H121 120.1 . . ?
C117 C122 C121 120.7(3) . . ?
C117 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
F4 B1 F1 111.7(5) . . ?
F4 B1 F3 104.2(5) . . ?
F1 B1 F3 109.8(5) . . ?
F4 B1 F2 115.8(5) . . ?
F1 B1 F2 108.8(5) . . ?
F3 B1 F2 106.2(5) . . ?
F4A B1A F2A 114.2(6) . . ?
F4A B1A F1A 108.9(6) . . ?
F2A B1A F1A 107.2(6) . . ?
F4A B1A F3A 106.0(6) . . ?
F2A B1A F3A 109.8(6) . . ?
F1A B1A F3A 110.8(6) . . ?
F5 B2 F6 111.7(6) . . ?
F5 B2 F8 109.0(6) . . ?
F6 B2 F8 119.1(7) . . ?
F5 B2 F7 110.7(6) . . ?
F6 B2 F7 103.8(6) . . ?
F8 B2 F7 101.7(6) . . ?
F5A B2A F8A 112.3(7) . . ?
F5A B2A F6A 106.3(7) . . ?
F8A B2A F6A 103.0(7) . . ?
F5A B2A F7A 107.8(7) . . ?
F8A B2A F7A 113.5(7) . . ?
F6A B2A F7A 113.7(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
C5 N1 N2 N3 0.4(3) . . . . ?
Cu1 N1 N2 N3 164.06(19) . . . . ?
C5 N1 N2 Cu2 -169.94(17) . . . . ?
Cu1 N1 N2 Cu2 -6.3(3) . . . . ?
N1 N2 N3 C4 -0.6(3) . . . . ?
Cu2 N2 N3 C4 166.8(2) . . . . ?
N1 N2 N3 Cu3 151.83(17) . . . . ?
Cu2 N2 N3 Cu3 -40.8(3) . . . . ?
N2 N3 C4 C5 0.5(3) . . . . ?
Cu3 N3 C4 C5 -147.8(2) . . . . ?
N2 N1 C5 C4 -0.1(3) . . . . ?
Cu1 N1 C5 C4 -167.16(18) . . . . ?
N2 N1 C5 C6 -177.3(2) . . . . ?
Cu1 N1 C5 C6 15.7(3) . . . . ?
N3 C4 C5 N1 -0.2(3) . . . . ?
N3 C4 C5 C6 176.1(3) . . . . ?
N1 C5 C6 N11 -9.5(4) . . . . ?
C4 C5 C6 N11 174.4(3) . . . . ?
N1 C5 C6 C7 167.4(3) . . . . ?
C4 C5 C6 C7 -8.6(5) . . . . ?
N11 C6 C7 C8 2.2(5) . . . . ?
C5 C6 C7 C8 -174.5(3) . . . . ?
C6 C7 C8 C9 -1.1(5) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C8 C9 C10 N11 1.9(5) . . . . ?
C9 C10 N11 C6 -0.9(4) . . . . ?
C9 C10 N11 Cu1 175.0(2) . . . . ?
C7 C6 N11 C10 -1.2(4) . . . . ?
C5 C6 N11 C10 175.7(2) . . . . ?
C7 C6 N11 Cu1 -177.8(2) . . . . ?
C5 C6 N11 Cu1 -0.8(3) . . . . ?
C16 N12 N13 N14 -1.2(3) . . . . ?
Cu4 N12 N13 N14 177.59(18) . . . . ?
C16 N12 N13 Cu3 -176.10(16) . . . . ?
Cu4 N12 N13 Cu3 2.7(3) . . . . ?
N12 N13 N14 C15 1.2(3) . . . . ?
Cu3 N13 N14 C15 174.0(2) . . . . ?
N12 N13 N14 Cu2 175.51(16) . . . . ?
Cu3 N13 N14 Cu2 -11.7(3) . . . . ?
N13 N14 C15 C16 -0.7(3) . . . . ?
Cu2 N14 C15 C16 -174.03(19) . . . . ?
N13 N12 C16 C15 0.8(3) . . . . ?
Cu4 N12 C16 C15 -178.31(17) . . . . ?
N13 N12 C16 C17 -177.7(2) . . . . ?
Cu4 N12 C16 C17 3.2(3) . . . . ?
N14 C15 C16 N12 0.0(3) . . . . ?
N14 C15 C16 C17 178.0(3) . . . . ?
N12 C16 C17 N22 -9.9(4) . . . . ?
C15 C16 C17 N22 172.1(3) . . . . ?
N12 C16 C17 C18 168.0(3) . . . . ?
C15 C16 C17 C18 -9.9(5) . . . . ?
N22 C17 C18 C19 -1.2(5) . . . . ?
C16 C17 C18 C19 -178.9(3) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C19 C20 C21 1.6(5) . . . . ?
C19 C20 C21 N22 -1.3(5) . . . . ?
C20 C21 N22 C17 -0.3(5) . . . . ?
C20 C21 N22 Cu4 165.9(3) . . . . ?
C18 C17 N22 C21 1.5(4) . . . . ?
C16 C17 N22 C21 179.5(3) . . . . ?
C18 C17 N22 Cu4 -166.6(2) . . . . ?
C16 C17 N22 Cu4 11.4(3) . . . . ?
C29 P1 C23 C24 115.2(3) . . . . ?
C35 P1 C23 C24 9.0(3) . . . . ?
Cu1 P1 C23 C24 -115.1(3) . . . . ?
C29 P1 C23 C28 -67.4(2) . . . . ?
C35 P1 C23 C28 -173.5(2) . . . . ?
Cu1 P1 C23 C28 62.3(2) . . . . ?
C28 C23 C24 C25 0.4(5) . . . . ?
P1 C23 C24 C25 177.7(3) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C27 -1.0(6) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C26 C27 C28 C23 0.6(5) . . . . ?
C24 C23 C28 C27 -1.0(5) . . . . ?
P1 C23 C28 C27 -178.6(3) . . . . ?
C23 P1 C29 C34 -28.4(3) . . . . ?
C35 P1 C29 C34 79.4(3) . . . . ?
Cu1 P1 C29 C34 -151.2(2) . . . . ?
C23 P1 C29 C30 154.7(2) . . . . ?
C35 P1 C29 C30 -97.5(2) . . . . ?
Cu1 P1 C29 C30 31.9(3) . . . . ?
C34 C29 C30 C31 -1.3(4) . . . . ?
P1 C29 C30 C31 175.6(2) . . . . ?
C29 C30 C31 C32 1.2(5) . . . . ?
C30 C31 C32 C33 -0.4(5) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C32 C33 C34 C29 0.2(5) . . . . ?
C30 C29 C34 C33 0.6(4) . . . . ?
P1 C29 C34 C33 -176.3(2) . . . . ?
C36 P2 C35 P1 175.74(15) . . . . ?
C42 P2 C35 P1 -79.92(17) . . . . ?
Cu2 P2 C35 P1 54.83(17) . . . . ?
C23 P1 C35 P2 -179.70(15) . . . . ?
C29 P1 C35 P2 74.24(18) . . . . ?
Cu1 P1 C35 P2 -58.70(17) . . . . ?
C42 P2 C36 C41 -108.9(3) . . . . ?
C35 P2 C36 C41 -1.3(3) . . . . ?
Cu2 P2 C36 C41 124.4(2) . . . . ?
C42 P2 C36 C37 73.6(2) . . . . ?
C35 P2 C36 C37 -178.8(2) . . . . ?
Cu2 P2 C36 C37 -53.1(2) . . . . ?
C41 C36 C37 C38 -1.1(4) . . . . ?
P2 C36 C37 C38 176.6(2) . . . . ?
C36 C37 C38 C39 0.3(5) . . . . ?
C37 C38 C39 C40 0.8(5) . . . . ?
C38 C39 C40 C41 -1.0(5) . . . . ?
C37 C36 C41 C40 0.8(4) . . . . ?
P2 C36 C41 C40 -176.6(2) . . . . ?
C39 C40 C41 C36 0.3(5) . . . . ?
C36 P2 C42 C47 -111.5(2) . . . . ?
C35 P2 C42 C47 142.5(2) . . . . ?
Cu2 P2 C42 C47 8.8(3) . . . . ?
C36 P2 C42 C43 65.4(2) . . . . ?
C35 P2 C42 C43 -40.7(3) . . . . ?
Cu2 P2 C42 C43 -174.33(19) . . . . ?
C47 C42 C43 C44 -1.3(4) . . . . ?
P2 C42 C43 C44 -178.1(2) . . . . ?
C42 C43 C44 C45 1.4(4) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C45 C46 C47 -1.1(5) . . . . ?
C43 C42 C47 C46 -0.1(4) . . . . ?
P2 C42 C47 C46 176.9(2) . . . . ?
C45 C46 C47 C42 1.3(5) . . . . ?
C54 P3 C48 C49 -111.6(3) . . . . ?
C60 P3 C48 C49 -5.2(3) . . . . ?
Cu1 P3 C48 C49 117.6(3) . . . . ?
C54 P3 C48 C53 70.6(3) . . . . ?
C60 P3 C48 C53 177.0(3) . . . . ?
Cu1 P3 C48 C53 -60.1(3) . . . . ?
C53 C48 C49 C50 -1.3(5) . . . . ?
P3 C48 C49 C50 -179.1(3) . . . . ?
C48 C49 C50 C51 0.7(5) . . . . ?
C49 C50 C51 C52 0.0(6) . . . . ?
C50 C51 C52 C53 0.0(6) . . . . ?
C51 C52 C53 C48 -0.6(6) . . . . ?
C49 C48 C53 C52 1.3(5) . . . . ?
P3 C48 C53 C52 179.2(3) . . . . ?
C48 P3 C54 C55 -148.7(2) . . . . ?
C60 P3 C54 C55 104.2(2) . . . . ?
Cu1 P3 C54 C55 -21.7(3) . . . . ?
C48 P3 C54 C59 34.4(3) . . . . ?
C60 P3 C54 C59 -72.7(3) . . . . ?
Cu1 P3 C54 C59 161.3(2) . . . . ?
C59 C54 C55 C56 1.6(4) . . . . ?
P3 C54 C55 C56 -175.4(2) . . . . ?
C54 C55 C56 C57 -0.6(4) . . . . ?
C55 C56 C57 C58 -0.6(5) . . . . ?
C56 C57 C58 C59 0.8(5) . . . . ?
C57 C58 C59 C54 0.2(5) . . . . ?
C55 C54 C59 C58 -1.4(4) . . . . ?
P3 C54 C59 C58 175.5(2) . . . . ?
C48 P3 C60 P4 172.25(15) . . . . ?
C54 P3 C60 P4 -81.59(17) . . . . ?
Cu1 P3 C60 P4 48.78(17) . . . . ?
C67 P4 C60 P3 72.78(18) . . . . ?
C61 P4 C60 P3 178.07(15) . . . . ?
Cu2 P4 C60 P3 -62.65(18) . . . . ?
C67 P4 C61 C62 -35.0(3) . . . . ?
C60 P4 C61 C62 -142.1(2) . . . . ?
Cu2 P4 C61 C62 90.3(2) . . . . ?
C67 P4 C61 C66 150.8(2) . . . . ?
C60 P4 C61 C66 43.6(3) . . . . ?
Cu2 P4 C61 C66 -83.9(2) . . . . ?
C66 C61 C62 C63 0.6(4) . . . . ?
P4 C61 C62 C63 -173.7(2) . . . . ?
C61 C62 C63 C64 0.0(5) . . . . ?
C62 C63 C64 C65 -0.5(5) . . . . ?
C63 C64 C65 C66 0.5(5) . . . . ?
C64 C65 C66 C61 0.1(5) . . . . ?
C62 C61 C66 C65 -0.6(4) . . . . ?
P4 C61 C66 C65 173.6(2) . . . . ?
C61 P4 C67 C72 123.3(2) . . . . ?
C60 P4 C67 C72 -131.4(2) . . . . ?
Cu2 P4 C67 C72 5.1(3) . . . . ?
C61 P4 C67 C68 -56.6(3) . . . . ?
C60 P4 C67 C68 48.7(3) . . . . ?
Cu2 P4 C67 C68 -174.8(2) . . . . ?
C72 C67 C68 C69 2.0(4) . . . . ?
P4 C67 C68 C69 -178.1(2) . . . . ?
C67 C68 C69 C70 -0.4(5) . . . . ?
C68 C69 C70 C71 -0.8(5) . . . . ?
C69 C70 C71 C72 0.4(5) . . . . ?
C68 C67 C72 C71 -2.4(4) . . . . ?
P4 C67 C72 C71 177.7(2) . . . . ?
C70 C71 C72 C67 1.3(5) . . . . ?
C79 P5 C73 C78 -125.1(3) . . . . ?
C85 P5 C73 C78 -18.9(3) . . . . ?
Cu3 P5 C73 C78 104.5(2) . . . . ?
C79 P5 C73 C74 62.9(3) . . . . ?
C85 P5 C73 C74 169.0(2) . . . . ?
Cu3 P5 C73 C74 -67.5(2) . . . . ?
C78 C73 C74 C75 0.1(5) . . . . ?
P5 C73 C74 C75 172.5(3) . . . . ?
C73 C74 C75 C76 -0.8(6) . . . . ?
C74 C75 C76 C77 0.9(6) . . . . ?
C75 C76 C77 C78 -0.4(6) . . . . ?
C74 C73 C78 C77 0.4(5) . . . . ?
P5 C73 C78 C77 -171.6(3) . . . . ?
C76 C77 C78 C73 -0.3(6) . . . . ?
C73 P5 C79 C80 -138.8(2) . . . . ?
C85 P5 C79 C80 114.8(2) . . . . ?
Cu3 P5 C79 C80 -15.5(3) . . . . ?
C73 P5 C79 C84 44.7(3) . . . . ?
C85 P5 C79 C84 -61.7(3) . . . . ?
Cu3 P5 C79 C84 168.0(2) . . . . ?
C84 C79 C80 C81 0.5(5) . . . . ?
P5 C79 C80 C81 -176.1(2) . . . . ?
C79 C80 C81 C82 -0.6(5) . . . . ?
C80 C81 C82 C83 0.8(5) . . . . ?
C81 C82 C83 C84 -1.0(6) . . . . ?
C82 C83 C84 C79 0.9(5) . . . . ?
C80 C79 C84 C83 -0.6(5) . . . . ?
P5 C79 C84 C83 175.9(3) . . . . ?
C79 P5 C85 P6 -66.27(17) . . . . ?
C73 P5 C85 P6 -173.42(14) . . . . ?
Cu3 P5 C85 P6 67.20(15) . . . . ?
C86 P6 C85 P5 90.32(17) . . . . ?
C92 P6 C85 P5 -166.25(15) . . . . ?
Cu4 P6 C85 P5 -40.99(17) . . . . ?
C92 P6 C86 C87 133.0(3) . . . . ?
C85 P6 C86 C87 -122.8(3) . . . . ?
Cu4 P6 C86 C87 6.5(3) . . . . ?
C92 P6 C86 C91 -46.4(3) . . . . ?
C85 P6 C86 C91 57.9(3) . . . . ?
Cu4 P6 C86 C91 -172.9(2) . . . . ?
C91 C86 C87 C88 0.4(5) . . . . ?
P6 C86 C87 C88 -179.0(3) . . . . ?
C86 C87 C88 C89 -0.1(6) . . . . ?
C87 C88 C89 C90 0.1(7) . . . . ?
C88 C89 C90 C91 -0.3(7) . . . . ?
C89 C90 C91 C86 0.7(6) . . . . ?
C87 C86 C91 C90 -0.7(5) . . . . ?
P6 C86 C91 C90 178.7(3) . . . . ?
C86 P6 C92 C97 138.3(3) . . . . ?
C85 P6 C92 C97 32.6(3) . . . . ?
Cu4 P6 C92 C97 -92.9(2) . . . . ?
C86 P6 C92 C93 -45.5(3) . . . . ?
C85 P6 C92 C93 -151.2(2) . . . . ?
Cu4 P6 C92 C93 83.3(3) . . . . ?
C97 C92 C93 C94 -1.2(5) . . . . ?
P6 C92 C93 C94 -177.6(3) . . . . ?
C92 C93 C94 C95 -0.8(5) . . . . ?
C93 C94 C95 C96 2.1(5) . . . . ?
C94 C95 C96 C97 -1.2(5) . . . . ?
C93 C92 C97 C96 2.1(5) . . . . ?
P6 C92 C97 C96 178.3(2) . . . . ?
C95 C96 C97 C92 -0.9(5) . . . . ?
C104 P7 C98 C103 91.8(3) . . . . ?
C110 P7 C98 C103 -11.5(3) . . . . ?
Cu3 P7 C98 C103 -142.9(2) . . . . ?
C104 P7 C98 C99 -84.7(2) . . . . ?
C110 P7 C98 C99 172.1(2) . . . . ?
Cu3 P7 C98 C99 40.7(2) . . . . ?
C103 C98 C99 C100 0.2(4) . . . . ?
P7 C98 C99 C100 176.9(2) . . . . ?
C98 C99 C100 C101 0.7(4) . . . . ?
C99 C100 C101 C102 -0.8(5) . . . . ?
C100 C101 C102 C103 0.0(5) . . . . ?
C99 C98 C103 C102 -1.0(4) . . . . ?
P7 C98 C103 C102 -177.4(2) . . . . ?
C101 C102 C103 C98 0.9(5) . . . . ?
C98 P7 C104 C105 144.6(2) . . . . ?
C110 P7 C104 C105 -107.8(2) . . . . ?
Cu3 P7 C104 C105 19.3(3) . . . . ?
C98 P7 C104 C109 -33.0(3) . . . . ?
C110 P7 C104 C109 74.6(3) . . . . ?
Cu3 P7 C104 C109 -158.3(2) . . . . ?
C109 C104 C105 C106 2.3(4) . . . . ?
P7 C104 C105 C106 -175.4(2) . . . . ?
C104 C105 C106 C107 -1.9(5) . . . . ?
C105 C106 C107 C108 -0.2(5) . . . . ?
C106 C107 C108 C109 1.8(5) . . . . ?
C105 C104 C109 C108 -0.7(5) . . . . ?
P7 C104 C109 C108 176.9(3) . . . . ?
C107 C108 C109 C104 -1.3(5) . . . . ?
C98 P7 C110 P8 -70.54(18) . . . . ?
C104 P7 C110 P8 -173.56(16) . . . . ?
Cu3 P7 C110 P8 60.09(19) . . . . ?
C117 P8 C110 P7 108.25(18) . . . . ?
C111 P8 C110 P7 -145.56(16) . . . . ?
Cu4 P8 C110 P7 -29.75(19) . . . . ?
C117 P8 C111 C112 147.4(2) . . . . ?
C110 P8 C111 C112 39.1(3) . . . . ?
Cu4 P8 C111 C112 -82.1(2) . . . . ?
C117 P8 C111 C116 -41.8(3) . . . . ?
C110 P8 C111 C116 -150.1(2) . . . . ?
Cu4 P8 C111 C116 88.8(2) . . . . ?
C116 C111 C112 C113 0.5(4) . . . . ?
P8 C111 C112 C113 171.3(2) . . . . ?
C111 C112 C113 C114 -1.2(5) . . . . ?
C112 C113 C114 C115 0.9(5) . . . . ?
C113 C114 C115 C116 0.0(5) . . . . ?
C114 C115 C116 C111 -0.7(5) . . . . ?
C112 C111 C116 C115 0.4(5) . . . . ?
P8 C111 C116 C115 -170.8(3) . . . . ?
C111 P8 C117 C122 125.0(2) . . . . ?
C110 P8 C117 C122 -128.0(2) . . . . ?
Cu4 P8 C117 C122 5.3(3) . . . . ?
C111 P8 C117 C118 -54.6(3) . . . . ?
C110 P8 C117 C118 52.3(3) . . . . ?
Cu4 P8 C117 C118 -174.4(2) . . . . ?
C122 C117 C118 C119 -0.5(5) . . . . ?
P8 C117 C118 C119 179.1(3) . . . . ?
C117 C118 C119 C120 -0.7(5) . . . . ?
C118 C119 C120 C121 1.9(6) . . . . ?
C119 C120 C121 C122 -1.8(5) . . . . ?
C118 C117 C122 C121 0.6(4) . . . . ?
P8 C117 C122 C121 -179.1(2) . . . . ?
C120 C121 C122 C117 0.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18 H18 F4 0.95 2.42 3.071(5) 125.7 .
C20 H20 F3 0.95 2.30 3.164(6) 151.4 2_577
C20 H20 F4A 0.95 2.38 3.302(8) 162.7 2_577
C24 H24 F6 0.95 2.56 3.442(7) 154.5 1_565
C41 H41 F6 0.95 2.62 3.499(6) 153.4 1_565
C41 H41 F5A 0.95 2.55 3.252(8) 130.4 1_565
C49 H49 F5 0.95 2.55 3.320(7) 138.6 1_565
C49 H49 F5A 0.95 2.63 3.334(8) 130.9 1_565
C60 H60A F5 0.99 2.48 3.439(6) 162.8 1_565
C66 H66 F5 0.95 2.41 3.337(7) 164.7 1_565
C80 H80 N12 0.95 2.68 3.475(4) 142.2 .
C80 H80 N13 0.95 2.50 3.390(4) 155.5 .
C105 H105 N2 0.95 2.60 3.528(4) 166.7 .
C105 H105 N3 0.95 2.53 3.308(4) 138.8 .

_refine_diff_density_max         1.402
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.074

_shelxl_version_number           2014-3



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.115 0.388 0.049 37 1 ' '
2 -0.017 0.500 0.500 338 53 ' '
3 0.115 0.612 0.951 37 1 ' '
4 0.091 0.077 0.052 29 5 ' '
5 0.455 0.261 0.902 23 1 ' '
6 0.545 0.739 0.098 23 1 ' '
7 0.908 0.924 0.948 29 5 ' '
_platon_squeeze_details          
;
 possible solvent Et2, CH2Cl2 and/or water, neither the solvent
 or the amount of solvwent in the void could be determined,
 therefore it is neglected in the SHELXL unit card.
;
####################################################################### 
# 
# 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_sb691_m_compound_2-PF6
_database_code_depnum_ccdc_archive 'CCDC 1047150'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H36 Cu N4 P2, F6 P'
_chemical_formula_sum            'C43 H36 Cu F6 N4 P3'
_chemical_formula_weight         879.21

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'

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

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

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

_cell_length_a                   12.0277(5)
_cell_length_b                   12.9010(5)
_cell_length_c                   14.6324(5)
_cell_angle_alpha                100.140(2)
_cell_angle_beta                 113.803(2)
_cell_angle_gamma                94.065(2)
_cell_volume                     2019.36(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7032
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.724
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72863
_exptl_absorpt_correction_T_max  0.83651
_exptl_absorpt_process_details   'MULABS (Platon Spek 2008, cf. Blessing 1995)'

_exptl_special_details           
;
 dx = 40 mm, 20 sec./deg., 2 deg., 6 sets, 255 frames
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'rotation in φ and ω, 2°'
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            22436
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.629
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             9143
_reflns_number_gt                8193
_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       Collect
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    Shelxtl-Plus
_computing_publication_material  publCIF

_refine_special_details          
;
 One phenyl-group and the anion PF6 disordered. Disordered atoms
refined isotropically, use of constraints (EADP) and restraints 
(SADI, SIMU, DELU) for the refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0777P)²+5.5530P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9143
_refine_ls_number_parameters     505
_refine_ls_number_restraints     681
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1658
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.211
_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 0.43819(3) 0.22452(3) 0.74572(3) 0.02450(12) Uani 1 1 d . . . . .
N1 N 0.5944(3) 0.3362(2) 0.8319(2) 0.0296(6) Uani 1 1 d . . . . .
N2 N 0.6229(3) 0.4412(3) 0.8556(2) 0.0412(8) Uani 1 1 d . . . . .
N3 N 0.7453(4) 0.4635(3) 0.9094(3) 0.0487(9) Uani 1 1 d D . . . .
H3 H 0.778(5) 0.530(2) 0.921(4) 0.058 Uiso 1 1 d D U . . .
C4 C 0.7965(4) 0.3735(4) 0.9200(3) 0.0476(10) Uani 1 1 d . . . . .
H4 H 0.8811 0.3680 0.9548 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6982(3) 0.2917(3) 0.8689(2) 0.0313(7) Uani 1 1 d . . . . .
C6 C 0.6871(3) 0.1756(3) 0.8506(3) 0.0321(7) Uani 1 1 d . . . . .
C7 C 0.7879(4) 0.1243(4) 0.8897(3) 0.0502(11) Uani 1 1 d . . . . .
H7 H 0.8682 0.1642 0.9278 0.060 Uiso 1 1 calc R U . . .
C8 C 0.7702(5) 0.0159(4) 0.8727(4) 0.0572(13) Uani 1 1 d . . . . .
H8 H 0.8377 -0.0211 0.8989 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6545(5) -0.0380(3) 0.8179(3) 0.0476(11) Uani 1 1 d . . . . .
H9 H 0.6403 -0.1135 0.8064 0.057 Uiso 1 1 calc R U . . .
C10 C 0.5570(4) 0.0157(3) 0.7785(3) 0.0374(8) Uani 1 1 d . . . . .
H10 H 0.4766 -0.0239 0.7398 0.045 Uiso 1 1 calc R U . . .
N11 N 0.5722(3) 0.1224(2) 0.7933(2) 0.0287(6) Uani 1 1 d . . . . .
P1 P 0.33467(7) 0.21585(6) 0.84329(6) 0.02214(17) Uani 1 1 d . . . . .
C12 C 0.2345(3) 0.3166(3) 0.8391(2) 0.0264(6) Uani 1 1 d . . . . .
C13 C 0.1154(3) 0.2947(3) 0.8311(3) 0.0331(7) Uani 1 1 d . . . . .
H13 H 0.0847 0.2258 0.8335 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0412(4) 0.3744(3) 0.8195(3) 0.0404(9) Uani 1 1 d . . . . .
H14 H -0.0408 0.3588 0.8119 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0859(4) 0.4754(3) 0.8190(3) 0.0415(9) Uani 1 1 d . . . . .
H15 H 0.0350 0.5292 0.8113 0.050 Uiso 1 1 calc R U . . .
C16 C 0.2052(4) 0.4982(3) 0.8297(4) 0.0464(10) Uani 1 1 d . . . . .
H16 H 0.2369 0.5684 0.8313 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2785(4) 0.4194(3) 0.8381(3) 0.0382(8) Uani 1 1 d . . . . .
H17 H 0.3594 0.4352 0.8432 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4370(3) 0.2317(2) 0.9788(2) 0.0240(6) Uani 1 1 d . . . . .
C19 C 0.4514(4) 0.3213(3) 1.0535(3) 0.0324(7) Uani 1 1 d . . . . .
H19 H 0.4030 0.3758 1.0356 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5361(4) 0.3312(3) 1.1542(3) 0.0374(8) Uani 1 1 d . . . . .
H20 H 0.5458 0.3930 1.2046 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6061(3) 0.2523(3) 1.1817(3) 0.0335(7) Uani 1 1 d . . . . .
H21 H 0.6635 0.2593 1.2508 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5924(3) 0.1624(3) 1.1077(3) 0.0326(7) Uani 1 1 d . . . . .
H22 H 0.6404 0.1077 1.1261 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5086(3) 0.1525(3) 1.0069(3) 0.0296(7) Uani 1 1 d . . . . .
H23 H 0.4999 0.0910 0.9565 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2389(3) 0.0877(3) 0.8128(2) 0.0244(6) Uani 1 1 d . . . . .
C25 C 0.2137(3) 0.0177(3) 0.7203(2) 0.0277(6) Uani 1 1 d . . . . .
H25 H 0.2448 0.0383 0.6748 0.033 Uiso 1 1 calc R U . . .
C26 C 0.1431(3) -0.0826(3) 0.6940(3) 0.0326(7) Uani 1 1 d . . . . .
H26 H 0.1268 -0.1301 0.6310 0.039 Uiso 1 1 calc R U . . .
C27 C 0.0973(3) -0.1126(3) 0.7590(3) 0.0361(8) Uani 1 1 d . . . . .
H27 H 0.0491 -0.1809 0.7407 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1210(3) -0.0435(3) 0.8517(3) 0.0356(8) Uani 1 1 d . . . . .
H28 H 0.0885 -0.0645 0.8962 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1922(3) 0.0562(3) 0.8791(3) 0.0294(7) Uani 1 1 d . . . . .
H29 H 0.2092 0.1030 0.9426 0.035 Uiso 1 1 calc R U . . .
P2 P 0.34619(7) 0.22095(7) 0.57799(6) 0.02332(18) Uani 1 1 d D . . . .
C30 C 0.2908(3) 0.0859(2) 0.4970(2) 0.0266(6) Uani 1 1 d D U . . .
C31 C 0.3590(6) 0.0038(4) 0.5240(5) 0.0291(17) Uiso 0.562(13) 1 d D U P A 1
H31 H 0.4347 0.0191 0.5837 0.035 Uiso 0.562(13) 1 calc R U P A 1
C32 C 0.3178(7) -0.0999(5) 0.4648(5) 0.0330(18) Uiso 0.562(13) 1 d D U P A 1
H32 H 0.3601 -0.1561 0.4884 0.040 Uiso 0.562(13) 1 calc R U P A 1
C33 C 0.2143(6) -0.1214(5) 0.3708(5) 0.0338(11) Uiso 0.562(13) 1 d D U P A 1
H33 H 0.1922 -0.1897 0.3258 0.041 Uiso 0.562(13) 1 calc R U P A 1
C34 C 0.1445(6) -0.0418(4) 0.3443(6) 0.0363(17) Uiso 0.562(13) 1 d D U P A 1
H34 H 0.0682 -0.0577 0.2852 0.044 Uiso 0.562(13) 1 calc R U P A 1
C35 C 0.1855(6) 0.0616(4) 0.4040(5) 0.0325(16) Uiso 0.562(13) 1 d D U P A 1
H35 H 0.1411 0.1170 0.3810 0.039 Uiso 0.562(13) 1 calc R U P A 1
C31' C 0.3754(7) 0.0161(6) 0.5107(8) 0.033(2) Uiso 0.438(13) 1 d D U P A 2
H31' H 0.4588 0.0394 0.5585 0.039 Uiso 0.438(13) 1 calc R U P A 2
C32' C 0.3372(7) -0.0882(6) 0.4541(8) 0.036(2) Uiso 0.438(13) 1 d D U P A 2
H32' H 0.3961 -0.1343 0.4570 0.043 Uiso 0.438(13) 1 calc R U P A 2
C33' C 0.2127(7) -0.1255(6) 0.3928(8) 0.0338(11) Uiso 0.438(13) 1 d D U P A 2
H33' H 0.1853 -0.1992 0.3615 0.041 Uiso 0.438(13) 1 calc R U P A 2
C34' C 0.1289(7) -0.0542(5) 0.3780(8) 0.037(2) Uiso 0.438(13) 1 d D U P A 2
H34' H 0.0455 -0.0777 0.3304 0.044 Uiso 0.438(13) 1 calc R U P A 2
C35' C 0.1670(5) 0.0518(5) 0.4326(7) 0.0309(19) Uiso 0.438(13) 1 d D U P A 2
H35' H 0.1092 0.0998 0.4258 0.037 Uiso 0.438(13) 1 calc R U P A 2
C36 C 0.4422(3) 0.2821(3) 0.5255(2) 0.0246(6) Uani 1 1 d . . . . .
C37 C 0.5390(4) 0.3626(3) 0.5902(3) 0.0369(8) Uani 1 1 d . . . . .
H37 H 0.5540 0.3844 0.6602 0.044 Uiso 1 1 calc R U . . .
C38 C 0.6144(4) 0.4119(4) 0.5538(3) 0.0455(10) Uani 1 1 d . . . . .
H38 H 0.6805 0.4670 0.5987 0.055 Uiso 1 1 calc R U . . .
C39 C 0.5928(4) 0.3803(3) 0.4526(3) 0.0425(9) Uani 1 1 d . . . . .
H39 H 0.6450 0.4128 0.4277 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4964(4) 0.3020(4) 0.3874(3) 0.0437(9) Uani 1 1 d . . . . .
H40 H 0.4809 0.2818 0.3172 0.052 Uiso 1 1 calc R U . . .
C41 C 0.4211(3) 0.2521(3) 0.4229(3) 0.0350(8) Uani 1 1 d . . . . .
H41 H 0.3551 0.1973 0.3772 0.042 Uiso 1 1 calc R U . . .
C42 C 0.2075(3) 0.2832(3) 0.5350(2) 0.0264(6) Uani 1 1 d . . . . .
C43 C 0.1226(3) 0.2642(3) 0.5747(3) 0.0353(8) Uani 1 1 d . . . . .
H43 H 0.1402 0.2233 0.6254 0.042 Uiso 1 1 calc R U . . .
C44 C 0.0121(3) 0.3044(3) 0.5409(3) 0.0399(9) Uani 1 1 d . . . . .
H44 H -0.0453 0.2906 0.5684 0.048 Uiso 1 1 calc R U . . .
C45 C -0.0139(4) 0.3642(3) 0.4676(3) 0.0416(9) Uani 1 1 d . . . . .
H45 H -0.0894 0.3915 0.4442 0.050 Uiso 1 1 calc R U . . .
C46 C 0.0703(4) 0.3843(3) 0.4283(3) 0.0429(9) Uani 1 1 d . . . . .
H46 H 0.0528 0.4263 0.3783 0.051 Uiso 1 1 calc R U . . .
C47 C 0.1799(3) 0.3437(3) 0.4612(3) 0.0335(7) Uani 1 1 d . . . . .
H47 H 0.2367 0.3574 0.4330 0.040 Uiso 1 1 calc R U . . .
P3 P 0.87691(13) 0.71578(12) 0.86862(11) 0.0336(3) Uiso 0.795(3) 1 d D U P B 1
F1 F 0.9136(3) 0.6438(3) 0.9485(3) 0.0488(8) Uiso 0.795(3) 1 d D U P B 1
F2 F 0.8413(4) 0.7852(3) 0.7820(3) 0.0760(11) Uiso 0.795(3) 1 d D U P B 1
F3 F 0.8323(4) 0.6117(3) 0.7768(3) 0.0770(11) Uiso 0.795(3) 1 d D U P B 1
F4 F 0.9276(3) 0.8248(2) 0.9511(2) 0.0497(8) Uiso 0.795(3) 1 d D U P B 1
F5 F 1.0100(3) 0.7212(3) 0.8664(3) 0.0648(10) Uiso 0.795(3) 1 d D U P B 1
F6 F 0.7436(3) 0.7140(3) 0.8604(3) 0.0681(10) Uiso 0.795(3) 1 d D U P B 1
P3' P 0.8783(5) 0.7265(4) 0.8927(4) 0.0336(3) Uiso 0.205(3) 1 d D U P B 2
F1' F 0.8495(13) 0.8410(7) 0.8707(11) 0.086(3) Uiso 0.205(3) 1 d D U P B 2
F2' F 0.9139(12) 0.6178(7) 0.9219(10) 0.055(2) Uiso 0.205(3) 1 d D U P B 2
F3' F 0.8488(13) 0.7564(11) 0.9895(8) 0.089(3) Uiso 0.205(3) 1 d D U P B 2
F4' F 0.9083(9) 0.6999(8) 0.7944(6) 0.041(2) Uiso 0.205(3) 1 d D U P B 2
F5' F 0.7385(7) 0.6829(10) 0.8189(9) 0.068(2) Uiso 0.205(3) 1 d D U P B 2
F6' F 1.0182(8) 0.7809(10) 0.9610(9) 0.087(3) Uiso 0.205(3) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.064(3) . ?
Cu1 N11 2.130(3) . ?
Cu1 P2 2.2385(9) . ?
Cu1 P1 2.2521(9) . ?
N1 N2 1.321(4) . ?
N1 C5 1.359(5) . ?
N2 N3 1.340(5) . ?
N3 C4 1.357(7) . ?
N3 H3 0.88(2) . ?
C4 C5 1.380(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.460(5) . ?
C6 N11 1.346(5) . ?
C6 C7 1.386(5) . ?
C7 C8 1.362(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.352(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(6) . ?
C9 H9 0.9500 . ?
C10 N11 1.342(5) . ?
C10 H10 0.9500 . ?
P1 C24 1.821(3) . ?
P1 C12 1.826(3) . ?
P1 C18 1.827(3) . ?
C12 C13 1.393(5) . ?
C12 C17 1.397(5) . ?
C13 C14 1.396(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.390(5) . ?
C18 C23 1.394(5) . ?
C19 C20 1.389(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.393(4) . ?
C24 C29 1.402(4) . ?
C25 C26 1.396(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
P2 C42 1.829(3) . ?
P2 C36 1.829(3) . ?
P2 C30 1.832(3) . ?
C30 C31' 1.385(6) . ?
C30 C35' 1.388(5) . ?
C30 C35 1.399(5) . ?
C30 C31 1.400(5) . ?
C31 C32 1.392(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.398(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C31' C32' 1.386(6) . ?
C31' H31' 0.9500 . ?
C32' C33' 1.393(6) . ?
C32' H32' 0.9500 . ?
C33' C34' 1.391(6) . ?
C33' H33' 0.9500 . ?
C34' C35' 1.397(6) . ?
C34' H34' 0.9500 . ?
C35' H35' 0.9500 . ?
C36 C37 1.387(5) . ?
C36 C41 1.394(5) . ?
C37 C38 1.392(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.390(5) . ?
C42 C43 1.390(5) . ?
C43 C44 1.391(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
P3 F6 1.557(4) . ?
P3 F1 1.564(3) . ?
P3 F4 1.579(3) . ?
P3 F3 1.605(4) . ?
P3 F5 1.611(4) . ?
P3 F2 1.614(4) . ?
P3' F2' 1.575(6) . ?
P3' F5' 1.580(6) . ?
P3' F3' 1.585(6) . ?
P3' F6' 1.597(6) . ?
P3' F1' 1.599(6) . ?
P3' F4' 1.605(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
N1 Cu1 N11 79.69(12) . . ?
N1 Cu1 P2 116.52(8) . . ?
N11 Cu1 P2 117.28(8) . . ?
N1 Cu1 P1 106.82(8) . . ?
N11 Cu1 P1 104.53(8) . . ?
P2 Cu1 P1 123.28(3) . . ?
N2 N1 C5 109.9(3) . . ?
N2 N1 Cu1 136.9(3) . . ?
C5 N1 Cu1 113.0(2) . . ?
N1 N2 N3 106.4(3) . . ?
N2 N3 C4 111.6(3) . . ?
N2 N3 H3 115(4) . . ?
C4 N3 H3 132(4) . . ?
N3 C4 C5 104.4(4) . . ?
N3 C4 H4 127.8 . . ?
C5 C4 H4 127.8 . . ?
N1 C5 C4 107.7(4) . . ?
N1 C5 C6 118.8(3) . . ?
C4 C5 C6 133.5(4) . . ?
N11 C6 C7 122.6(4) . . ?
N11 C6 C5 115.1(3) . . ?
C7 C6 C5 122.3(4) . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N11 C10 C9 121.9(4) . . ?
N11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 N11 C6 117.2(3) . . ?
C10 N11 Cu1 129.5(3) . . ?
C6 N11 Cu1 113.3(2) . . ?
C24 P1 C12 106.22(15) . . ?
C24 P1 C18 102.91(14) . . ?
C12 P1 C18 105.46(15) . . ?
C24 P1 Cu1 114.09(11) . . ?
C12 P1 Cu1 114.55(11) . . ?
C18 P1 Cu1 112.56(11) . . ?
C13 C12 C17 118.9(3) . . ?
C13 C12 P1 123.6(3) . . ?
C17 C12 P1 117.4(3) . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 120.5(4) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 C23 118.9(3) . . ?
C19 C18 P1 123.2(3) . . ?
C23 C18 P1 117.9(2) . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C25 C24 C29 119.2(3) . . ?
C25 C24 P1 117.9(2) . . ?
C29 C24 P1 122.9(2) . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C24 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C42 P2 C36 103.99(15) . . ?
C42 P2 C30 102.10(14) . . ?
C36 P2 C30 103.49(15) . . ?
C42 P2 Cu1 116.39(11) . . ?
C36 P2 Cu1 115.65(11) . . ?
C30 P2 Cu1 113.50(10) . . ?
C31' C30 C35' 121.3(5) . . ?
C35 C30 C31 117.4(4) . . ?
C31' C30 P2 117.0(3) . . ?
C35' C30 P2 121.4(3) . . ?
C35 C30 P2 122.5(3) . . ?
C31 C30 P2 120.0(3) . . ?
C32 C31 C30 121.1(5) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.1(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.0(5) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 120.2(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 121.5(5) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?
C30 C31' C32' 119.3(6) . . ?
C30 C31' H31' 120.3 . . ?
C32' C31' H31' 120.3 . . ?
C31' C32' C33' 120.2(6) . . ?
C31' C32' H32' 119.9 . . ?
C33' C32' H32' 119.9 . . ?
C34' C33' C32' 119.5(7) . . ?
C34' C33' H33' 120.2 . . ?
C32' C33' H33' 120.2 . . ?
C33' C34' C35' 120.3(6) . . ?
C33' C34' H34' 119.9 . . ?
C35' C34' H34' 119.9 . . ?
C30 C35' C34' 118.8(6) . . ?
C30 C35' H35' 120.6 . . ?
C34' C35' H35' 120.6 . . ?
C37 C36 C41 118.7(3) . . ?
C37 C36 P2 118.6(3) . . ?
C41 C36 P2 122.7(3) . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 C37 119.6(4) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.6(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C36 120.1(3) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
C47 C42 C43 118.5(3) . . ?
C47 C42 P2 123.4(3) . . ?
C43 C42 P2 118.0(3) . . ?
C42 C43 C44 120.9(4) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 119.8(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 120.4(4) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C42 120.5(4) . . ?
C46 C47 H47 119.7 . . ?
C42 C47 H47 119.7 . . ?
F6 P3 F1 94.0(2) . . ?
F6 P3 F4 93.4(2) . . ?
F1 P3 F4 95.2(2) . . ?
F6 P3 F3 90.7(2) . . ?
F1 P3 F3 90.1(2) . . ?
F4 P3 F3 173.0(2) . . ?
F6 P3 F5 174.3(2) . . ?
F1 P3 F5 91.4(2) . . ?
F4 P3 F5 87.9(2) . . ?
F3 P3 F5 87.4(2) . . ?
F6 P3 F2 87.9(2) . . ?
F1 P3 F2 176.7(2) . . ?
F4 P3 F2 87.4(2) . . ?
F3 P3 F2 87.2(2) . . ?
F5 P3 F2 86.6(2) . . ?
F2' P3' F5' 96.7(6) . . ?
F2' P3' F3' 90.0(6) . . ?
F5' P3' F3' 92.3(6) . . ?
F2' P3' F6' 89.0(6) . . ?
F5' P3' F6' 173.8(7) . . ?
F3' P3' F6' 90.0(6) . . ?
F2' P3' F1' 176.0(7) . . ?
F5' P3' F1' 86.8(6) . . ?
F3' P3' F1' 88.0(6) . . ?
F6' P3' F1' 87.5(6) . . ?
F2' P3' F4' 91.7(5) . . ?
F5' P3' F4' 88.0(5) . . ?
F3' P3' F4' 178.3(6) . . ?
F6' P3' F4' 89.5(5) . . ?
F1' P3' F4' 90.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 N2 N3 -0.9(4) . . . . ?
Cu1 N1 N2 N3 -175.2(3) . . . . ?
N1 N2 N3 C4 0.5(4) . . . . ?
N2 N3 C4 C5 0.1(5) . . . . ?
N2 N1 C5 C4 1.0(4) . . . . ?
Cu1 N1 C5 C4 176.8(2) . . . . ?
N2 N1 C5 C6 -179.7(3) . . . . ?
Cu1 N1 C5 C6 -4.0(4) . . . . ?
N3 C4 C5 N1 -0.7(4) . . . . ?
N3 C4 C5 C6 -179.8(4) . . . . ?
N1 C5 C6 N11 2.8(5) . . . . ?
C4 C5 C6 N11 -178.2(4) . . . . ?
N1 C5 C6 C7 -177.1(4) . . . . ?
C4 C5 C6 C7 1.9(6) . . . . ?
N11 C6 C7 C8 -2.3(6) . . . . ?
C5 C6 C7 C8 177.6(4) . . . . ?
C6 C7 C8 C9 0.2(7) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C8 C9 C10 N11 -0.5(6) . . . . ?
C9 C10 N11 C6 -1.5(5) . . . . ?
C9 C10 N11 Cu1 -177.8(3) . . . . ?
C7 C6 N11 C10 2.9(5) . . . . ?
C5 C6 N11 C10 -177.0(3) . . . . ?
C7 C6 N11 Cu1 179.8(3) . . . . ?
C5 C6 N11 Cu1 -0.2(4) . . . . ?
C24 P1 C12 C13 9.6(3) . . . . ?
C18 P1 C12 C13 -99.2(3) . . . . ?
Cu1 P1 C12 C13 136.5(3) . . . . ?
C24 P1 C12 C17 -166.6(3) . . . . ?
C18 P1 C12 C17 84.6(3) . . . . ?
Cu1 P1 C12 C17 -39.7(3) . . . . ?
C17 C12 C13 C14 1.7(5) . . . . ?
P1 C12 C13 C14 -174.5(3) . . . . ?
C12 C13 C14 C15 -2.0(6) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 C17 1.8(7) . . . . ?
C15 C16 C17 C12 -2.0(7) . . . . ?
C13 C12 C17 C16 0.3(6) . . . . ?
P1 C12 C17 C16 176.7(3) . . . . ?
C24 P1 C18 C19 -126.3(3) . . . . ?
C12 P1 C18 C19 -15.2(3) . . . . ?
Cu1 P1 C18 C19 110.4(3) . . . . ?
C24 P1 C18 C23 57.3(3) . . . . ?
C12 P1 C18 C23 168.4(3) . . . . ?
Cu1 P1 C18 C23 -66.0(3) . . . . ?
C23 C18 C19 C20 0.2(5) . . . . ?
P1 C18 C19 C20 -176.2(3) . . . . ?
C18 C19 C20 C21 -0.6(6) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C21 C22 C23 C18 -0.4(5) . . . . ?
C19 C18 C23 C22 0.3(5) . . . . ?
P1 C18 C23 C22 176.8(3) . . . . ?
C12 P1 C24 C25 112.0(3) . . . . ?
C18 P1 C24 C25 -137.4(3) . . . . ?
Cu1 P1 C24 C25 -15.1(3) . . . . ?
C12 P1 C24 C29 -69.4(3) . . . . ?
C18 P1 C24 C29 41.2(3) . . . . ?
Cu1 P1 C24 C29 163.4(2) . . . . ?
C29 C24 C25 C26 -0.1(5) . . . . ?
P1 C24 C25 C26 178.5(3) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
C27 C28 C29 C24 0.8(5) . . . . ?
C25 C24 C29 C28 -0.5(5) . . . . ?
P1 C24 C29 C28 -179.1(3) . . . . ?
C42 P2 C30 C31' -179.9(6) . . . . ?
C36 P2 C30 C31' 72.3(6) . . . . ?
Cu1 P2 C30 C31' -53.9(6) . . . . ?
C42 P2 C30 C35' -6.4(6) . . . . ?
C36 P2 C30 C35' -114.2(6) . . . . ?
Cu1 P2 C30 C35' 119.7(6) . . . . ?
C42 P2 C30 C35 21.7(5) . . . . ?
C36 P2 C30 C35 -86.1(5) . . . . ?
Cu1 P2 C30 C35 147.8(5) . . . . ?
C42 P2 C30 C31 -162.7(5) . . . . ?
C36 P2 C30 C31 89.5(5) . . . . ?
Cu1 P2 C30 C31 -36.6(5) . . . . ?
C31' C30 C31 C32 -98.0(19) . . . . ?
C35' C30 C31 C32 21.0(10) . . . . ?
C35 C30 C31 C32 -5.4(10) . . . . ?
P2 C30 C31 C32 178.8(6) . . . . ?
C30 C31 C32 C33 7.3(12) . . . . ?
C31 C32 C33 C34 -8.6(13) . . . . ?
C32 C33 C34 C35 8.3(13) . . . . ?
C33 C34 C35 C30 -6.6(12) . . . . ?
C31' C30 C35 C34 22.3(10) . . . . ?
C35' C30 C35 C34 -84.4(11) . . . . ?
C31 C30 C35 C34 5.0(10) . . . . ?
P2 C30 C35 C34 -179.3(5) . . . . ?
C35' C30 C31' C32' 4.2(13) . . . . ?
C35 C30 C31' C32' -22.8(12) . . . . ?
C31 C30 C31' C32' 72.5(17) . . . . ?
P2 C30 C31' C32' 177.7(8) . . . . ?
C30 C31' C32' C33' -7.3(16) . . . . ?
C31' C32' C33' C34' 8.7(17) . . . . ?
C32' C33' C34' C35' -6.9(16) . . . . ?
C31' C30 C35' C34' -2.4(12) . . . . ?
C35 C30 C35' C34' 84.2(12) . . . . ?
C31 C30 C35' C34' -18.2(11) . . . . ?
P2 C30 C35' C34' -175.6(7) . . . . ?
C33' C34' C35' C30 3.8(15) . . . . ?
C42 P2 C36 C37 101.7(3) . . . . ?
C30 P2 C36 C37 -151.9(3) . . . . ?
Cu1 P2 C36 C37 -27.1(3) . . . . ?
C42 P2 C36 C41 -77.5(3) . . . . ?
C30 P2 C36 C41 28.9(3) . . . . ?
Cu1 P2 C36 C41 153.6(3) . . . . ?
C41 C36 C37 C38 -0.6(6) . . . . ?
P2 C36 C37 C38 -179.8(3) . . . . ?
C36 C37 C38 C39 0.0(7) . . . . ?
C37 C38 C39 C40 1.1(7) . . . . ?
C38 C39 C40 C41 -1.5(7) . . . . ?
C39 C40 C41 C36 0.8(7) . . . . ?
C37 C36 C41 C40 0.2(6) . . . . ?
P2 C36 C41 C40 179.4(3) . . . . ?
C36 P2 C42 C47 12.2(3) . . . . ?
C30 P2 C42 C47 -95.2(3) . . . . ?
Cu1 P2 C42 C47 140.6(3) . . . . ?
C36 P2 C42 C43 -171.2(3) . . . . ?
C30 P2 C42 C43 81.4(3) . . . . ?
Cu1 P2 C42 C43 -42.7(3) . . . . ?
C47 C42 C43 C44 0.3(5) . . . . ?
P2 C42 C43 C44 -176.5(3) . . . . ?
C42 C43 C44 C45 -0.3(6) . . . . ?
C43 C44 C45 C46 -0.3(6) . . . . ?
C44 C45 C46 C47 0.8(6) . . . . ?
C45 C46 C47 C42 -0.7(6) . . . . ?
C43 C42 C47 C46 0.2(5) . . . . ?
P2 C42 C47 C46 176.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 F1 0.88(2) 1.97(3) 2.786(5) 153(5) .
N3 H3 F2' 0.88(2) 1.91(4) 2.667(12) 143(5) .
N3 H3 F5' 0.88(2) 2.63(4) 3.323(14) 136(4) .
C4 H4 F1 0.95 2.33 3.279(6) 175.7 2_767
C4 H4 F2' 0.95 2.37 3.293(13) 164.9 2_767
C4 H4 F6' 0.95 2.58 3.268(14) 130.0 2_767
C7 H7 F4 0.95 2.35 3.206(5) 149.0 2_767
C7 H7 F6' 0.95 1.64 2.501(9) 149.1 2_767
C29 H29 F3' 0.95 2.21 3.013(11) 142.2 2_667
C37 H37 N1 0.95 2.56 3.409(5) 149.2 .
C37 H37 N2 0.95 2.58 3.526(5) 172.9 .
C41 H41 F2 0.95 2.62 3.290(6) 127.6 2_666

_refine_diff_density_max         1.279
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.098

_shelxl_version_number           2013-2


# start Validation Reply Form
_vrf_PLAT201_sb691_m_compound_2-PF6 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          5 Why ? 
RESPONSE: disordered phenyl-group refined isotropically
;
_vrf_PLAT910_sb691_m_compound_2-PF6 
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         21 Why ? 
RESPONSE: affected by beamstop
;
####################################################################### 
# 
# 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_sb720_hy_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1047149'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H39 Cu N3 P2, B F4'
_chemical_formula_sum            'C48 H39 B Cu F4 N3 P2'
_chemical_formula_weight         870.11

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

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

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

_cell_length_a                   11.278(1)
_cell_length_b                   12.684(1)
_cell_length_c                   16.171(1)
_cell_angle_alpha                83.52(1)
_cell_angle_beta                 76.41(1)
_cell_angle_gamma                66.60(1)
_cell_volume                     2063.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    167
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.664
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7201
_exptl_absorpt_correction_T_max  0.7898
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
;
 dx = 40 mm, 20 sec./deg., 2 deg., 5 sets, 272 frames,
10290 refl.postref.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in φ and ω, n°'
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            26082
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.592
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9426
_reflns_number_gt                7867
_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       Collect
_computing_cell_refinement       EVALCCD
_computing_data_reduction        EVALCCD
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    Shelxtl-plus
_computing_publication_material  publCIF

_refine_special_details          
;
 two F-atoms of BF4 might be disordered
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0357P)²+1.5498P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9426
_refine_ls_number_parameters     535
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.024
_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 0.19799(2) 0.71685(2) 0.28334(2) 0.01607(6) Uani 1 1 d . . . . .
P1 P 0.09988(4) 0.82592(4) 0.17975(3) 0.01538(9) Uani 1 1 d . . . . .
P2 P 0.39587(4) 0.56813(4) 0.26657(3) 0.01599(9) Uani 1 1 d . . . . .
N1 N 0.17283(14) 0.81595(12) 0.38630(9) 0.0181(3) Uani 1 1 d . . . . .
C2 C 0.22434(17) 0.88243(14) 0.41725(11) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.32089(19) 0.92512(16) 0.37708(12) 0.0240(4) Uani 1 1 d . . . . .
H3 H 0.3631 0.9103 0.3190 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3525(2) 0.98977(16) 0.42530(13) 0.0273(4) Uani 1 1 d . . . . .
H4 H 0.4174 1.0202 0.3996 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2910(2) 1.01163(16) 0.51150(13) 0.0276(4) Uani 1 1 d . . . . .
H5 H 0.3152 1.0567 0.5423 0.033 Uiso 1 1 calc R U . . .
C6 C 0.19687(19) 0.96941(16) 0.55230(12) 0.0247(4) Uani 1 1 d . . . . .
H6 H 0.1557 0.9838 0.6106 0.030 Uiso 1 1 calc R U . . .
C7 C 0.16502(17) 0.90440(14) 0.50355(11) 0.0196(3) Uani 1 1 d . . . . .
N8 N 0.07754(15) 0.85009(13) 0.52338(9) 0.0201(3) Uani 1 1 d D . . . .
H8 H 0.0303(19) 0.8415(18) 0.5723(11) 0.024 Uiso 1 1 d D U . . .
C9 C 0.08628(16) 0.79841(14) 0.45210(11) 0.0175(3) Uani 1 1 d . . . . .
C10 C 0.01562(17) 0.72548(15) 0.44563(11) 0.0184(3) Uani 1 1 d . . . . .
C11 C -0.08380(17) 0.71213(16) 0.50987(11) 0.0227(4) Uani 1 1 d . . . . .
H11 H -0.1116 0.7521 0.5616 0.027 Uiso 1 1 calc R U . . .
C12 C -0.14139(19) 0.63899(17) 0.49650(12) 0.0271(4) Uani 1 1 d . . . . .
H12 H -0.2100 0.6283 0.5390 0.033 Uiso 1 1 calc R U . . .
C13 C -0.09788(19) 0.58173(17) 0.42059(13) 0.0262(4) Uani 1 1 d . . . . .
H13 H -0.1354 0.5305 0.4105 0.031 Uiso 1 1 calc R U . . .
C14 C 0.00094(18) 0.60013(15) 0.35977(12) 0.0217(4) Uani 1 1 d . . . . .
H14 H 0.0301 0.5609 0.3076 0.026 Uiso 1 1 calc R U . . .
N15 N 0.05758(14) 0.67087(12) 0.37102(9) 0.0180(3) Uani 1 1 d . . . . .
C16 C 0.08393(16) 0.75094(14) 0.09593(10) 0.0168(3) Uani 1 1 d . . . . .
C17 C 0.14295(18) 0.63153(15) 0.09456(12) 0.0234(4) Uani 1 1 d . . . . .
H17 H 0.1921 0.5906 0.1364 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1303(2) 0.57190(17) 0.03224(14) 0.0305(4) Uani 1 1 d . . . . .
H18 H 0.1711 0.4904 0.0315 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0587(2) 0.63069(17) -0.02861(12) 0.0277(4) Uani 1 1 d . . . . .
H19 H 0.0507 0.5898 -0.0713 0.033 Uiso 1 1 calc R U . . .
C20 C -0.0015(2) 0.74944(17) -0.02721(12) 0.0261(4) Uani 1 1 d . . . . .
H20 H -0.0510 0.7898 -0.0690 0.031 Uiso 1 1 calc R U . . .
C21 C 0.01021(18) 0.80960(16) 0.03460(11) 0.0222(4) Uani 1 1 d . . . . .
H21 H -0.0320 0.8910 0.0354 0.027 Uiso 1 1 calc R U . . .
C22 C -0.07186(17) 0.92849(15) 0.21019(11) 0.0188(3) Uani 1 1 d . . . . .
C23 C -0.16597(18) 0.88331(16) 0.24912(12) 0.0238(4) Uani 1 1 d . . . . .
H23 H -0.1387 0.8038 0.2638 0.029 Uiso 1 1 calc R U . . .
C24 C -0.29939(19) 0.95355(18) 0.26664(13) 0.0303(4) Uani 1 1 d . . . . .
H24 H -0.3631 0.9218 0.2923 0.036 Uiso 1 1 calc R U . . .
C25 C -0.3395(2) 1.06998(19) 0.24669(14) 0.0341(5) Uani 1 1 d . . . . .
H25 H -0.4308 1.1181 0.2584 0.041 Uiso 1 1 calc R U . . .
C26 C -0.2469(2) 1.11588(18) 0.20989(14) 0.0349(5) Uani 1 1 d . . . . .
H26 H -0.2745 1.1959 0.1970 0.042 Uiso 1 1 calc R U . . .
C27 C -0.11303(19) 1.04585(16) 0.19140(12) 0.0273(4) Uani 1 1 d . . . . .
H27 H -0.0498 1.0782 0.1659 0.033 Uiso 1 1 calc R U . . .
C28 C 0.18770(16) 0.91625(14) 0.12607(11) 0.0174(3) Uani 1 1 d . . . . .
C29 C 0.23978(17) 0.91585(15) 0.03893(11) 0.0216(4) Uani 1 1 d . . . . .
H29 H 0.2258 0.8697 0.0028 0.026 Uiso 1 1 calc R U . . .
C30 C 0.31239(19) 0.98307(17) 0.00484(13) 0.0285(4) Uani 1 1 d . . . . .
H30 H 0.3479 0.9827 -0.0546 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3330(2) 1.05024(17) 0.05699(14) 0.0304(4) Uani 1 1 d . . . . .
H31 H 0.3828 1.0958 0.0333 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2814(2) 1.05151(16) 0.14388(13) 0.0274(4) Uani 1 1 d . . . . .
H32 H 0.2954 1.0980 0.1797 0.033 Uiso 1 1 calc R U . . .
C33 C 0.20940(18) 0.98476(15) 0.17797(12) 0.0219(4) Uani 1 1 d . . . . .
H33 H 0.1742 0.9855 0.2375 0.026 Uiso 1 1 calc R U . . .
C34 C 0.42835(17) 0.46099(14) 0.18887(11) 0.0181(3) Uani 1 1 d . . . . .
C35 C 0.52740(18) 0.44086(16) 0.11561(12) 0.0226(4) Uani 1 1 d . . . . .
H35 H 0.5860 0.4800 0.1062 0.027 Uiso 1 1 calc R U . . .
C36 C 0.5408(2) 0.36372(17) 0.05608(13) 0.0291(4) Uani 1 1 d . . . . .
H36 H 0.6091 0.3501 0.0064 0.035 Uiso 1 1 calc R U . . .
C37 C 0.4560(2) 0.30689(16) 0.06850(13) 0.0300(4) Uani 1 1 d . . . . .
H37 H 0.4653 0.2548 0.0273 0.036 Uiso 1 1 calc R U . . .
C38 C 0.3568(2) 0.32595(16) 0.14137(13) 0.0281(4) Uani 1 1 d . . . . .
H38 H 0.2980 0.2871 0.1500 0.034 Uiso 1 1 calc R U . . .
C39 C 0.34375(18) 0.40173(15) 0.20134(12) 0.0233(4) Uani 1 1 d . . . . .
H39 H 0.2766 0.4137 0.2515 0.028 Uiso 1 1 calc R U . . .
C40 C 0.53675(17) 0.61079(15) 0.23269(11) 0.0184(3) Uani 1 1 d . . . . .
C41 C 0.66369(18) 0.54134(16) 0.24357(11) 0.0219(4) Uani 1 1 d . . . . .
H41 H 0.6789 0.4700 0.2737 0.026 Uiso 1 1 calc R U . . .
C42 C 0.76841(19) 0.57602(17) 0.21049(12) 0.0258(4) Uani 1 1 d . . . . .
H42 H 0.8547 0.5285 0.2184 0.031 Uiso 1 1 calc R U . . .
C43 C 0.7469(2) 0.67971(18) 0.16602(12) 0.0296(4) Uani 1 1 d . . . . .
H43 H 0.8188 0.7025 0.1425 0.036 Uiso 1 1 calc R U . . .
C44 C 0.6210(2) 0.74990(17) 0.15594(13) 0.0299(4) Uani 1 1 d . . . . .
H44 H 0.6062 0.8215 0.1263 0.036 Uiso 1 1 calc R U . . .
C45 C 0.51596(19) 0.71597(16) 0.18907(12) 0.0243(4) Uani 1 1 d . . . . .
H45 H 0.4295 0.7646 0.1820 0.029 Uiso 1 1 calc R U . . .
C46 C 0.42226(16) 0.47923(15) 0.36319(11) 0.0186(3) Uani 1 1 d . . . . .
C47 C 0.50142(18) 0.36214(16) 0.36146(13) 0.0261(4) Uani 1 1 d . . . . .
H47 H 0.5461 0.3257 0.3085 0.031 Uiso 1 1 calc R U . . .
C48 C 0.5150(2) 0.29873(17) 0.43718(14) 0.0305(4) Uani 1 1 d . . . . .
H48 H 0.5687 0.2190 0.4356 0.037 Uiso 1 1 calc R U . . .
C49 C 0.45113(19) 0.35072(18) 0.51455(13) 0.0277(4) Uani 1 1 d . . . . .
H49 H 0.4603 0.3067 0.5659 0.033 Uiso 1 1 calc R U . . .
C50 C 0.37381(18) 0.46697(17) 0.51714(12) 0.0234(4) Uani 1 1 d . . . . .
H50 H 0.3313 0.5032 0.5704 0.028 Uiso 1 1 calc R U . . .
C51 C 0.35830(16) 0.53079(15) 0.44189(11) 0.0192(3) Uani 1 1 d . . . . .
H51 H 0.3036 0.6103 0.4440 0.023 Uiso 1 1 calc R U . . .
B1 B 0.0093(3) 0.7075(2) 0.71546(15) 0.0330(5) Uani 1 1 d . . . . .
F1 F -0.06221(12) 0.81753(10) 0.68351(7) 0.0357(3) Uani 1 1 d . . . . .
F2 F 0.11145(13) 0.64862(11) 0.65108(8) 0.0413(3) Uani 1 1 d . . . . .
F3 F 0.0602(3) 0.71963(15) 0.77984(11) 0.0965(8) Uani 1 1 d . . . . .
F4 F -0.07090(19) 0.64923(16) 0.73958(18) 0.1106(9) 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 N15 2.0857(14) . ?
Cu1 N1 2.0977(15) . ?
Cu1 P1 2.2531(5) . ?
Cu1 P2 2.2582(6) . ?
P1 C16 1.8209(18) . ?
P1 C28 1.8221(17) . ?
P1 C22 1.8389(18) . ?
P2 C40 1.8234(18) . ?
P2 C34 1.8257(18) . ?
P2 C46 1.8318(17) . ?
N1 C9 1.329(2) . ?
N1 C2 1.386(2) . ?
C2 C3 1.399(3) . ?
C2 C7 1.405(2) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(3) . ?
C6 H6 0.9500 . ?
C7 N8 1.375(2) . ?
N8 C9 1.354(2) . ?
N8 H8 0.866(15) . ?
C9 C10 1.466(2) . ?
C10 N15 1.349(2) . ?
C10 C11 1.389(2) . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 N15 1.339(2) . ?
C14 H14 0.9500 . ?
C16 C17 1.392(2) . ?
C16 C21 1.399(2) . ?
C17 C18 1.390(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.392(3) . ?
C22 C23 1.393(3) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.393(2) . ?
C28 C33 1.396(2) . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.392(2) . ?
C34 C39 1.400(2) . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.392(2) . ?
C40 C45 1.396(2) . ?
C41 C42 1.392(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.396(2) . ?
C46 C51 1.396(2) . ?
C47 C48 1.392(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.380(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(2) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
B1 F4 1.348(3) . ?
B1 F3 1.351(3) . ?
B1 F2 1.378(3) . ?
B1 F1 1.415(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N15 Cu1 N1 80.40(6) . . ?
N15 Cu1 P1 108.07(4) . . ?
N1 Cu1 P1 111.65(4) . . ?
N15 Cu1 P2 109.71(4) . . ?
N1 Cu1 P2 110.14(4) . . ?
P1 Cu1 P2 127.02(2) . . ?
C16 P1 C28 105.89(8) . . ?
C16 P1 C22 99.86(8) . . ?
C28 P1 C22 103.44(8) . . ?
C16 P1 Cu1 117.03(6) . . ?
C28 P1 Cu1 110.94(6) . . ?
C22 P1 Cu1 118.04(6) . . ?
C40 P2 C34 103.06(8) . . ?
C40 P2 C46 106.18(8) . . ?
C34 P2 C46 101.72(8) . . ?
C40 P2 Cu1 113.99(6) . . ?
C34 P2 Cu1 116.97(6) . . ?
C46 P2 Cu1 113.47(6) . . ?
C9 N1 C2 105.16(14) . . ?
C9 N1 Cu1 110.21(11) . . ?
C2 N1 Cu1 143.84(12) . . ?
N1 C2 C3 130.61(17) . . ?
N1 C2 C7 109.37(15) . . ?
C3 C2 C7 120.02(17) . . ?
C4 C3 C2 117.36(18) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 121.71(18) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 121.76(18) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 116.44(18) . . ?
C5 C6 H6 121.8 . . ?
C7 C6 H6 121.8 . . ?
N8 C7 C6 131.77(17) . . ?
N8 C7 C2 105.52(15) . . ?
C6 C7 C2 122.71(17) . . ?
C9 N8 C7 107.33(15) . . ?
C9 N8 H8 123.1(15) . . ?
C7 N8 H8 129.3(15) . . ?
N1 C9 N8 112.62(16) . . ?
N1 C9 C10 121.51(15) . . ?
N8 C9 C10 125.80(16) . . ?
N15 C10 C11 122.81(17) . . ?
N15 C10 C9 113.35(15) . . ?
C11 C10 C9 123.84(16) . . ?
C12 C11 C10 118.26(17) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C13 C12 C11 119.26(17) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 118.92(18) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
N15 C14 C13 122.92(17) . . ?
N15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 N15 C10 117.82(15) . . ?
C14 N15 Cu1 127.82(12) . . ?
C10 N15 Cu1 114.24(12) . . ?
C17 C16 C21 119.02(16) . . ?
C17 C16 P1 119.04(13) . . ?
C21 C16 P1 121.90(13) . . ?
C18 C17 C16 120.29(17) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.23(18) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.86(18) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.39(18) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C16 120.20(17) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C27 C22 C23 119.03(16) . . ?
C27 C22 P1 123.79(14) . . ?
C23 C22 P1 117.03(13) . . ?
C24 C23 C22 120.55(18) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.98(19) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 119.86(18) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.52(19) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.04(19) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C33 119.07(16) . . ?
C29 C28 P1 124.42(14) . . ?
C33 C28 P1 116.41(13) . . ?
C30 C29 C28 119.95(18) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.28(18) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.26(18) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 119.62(18) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C28 120.82(17) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C35 C34 C39 118.71(17) . . ?
C35 C34 P2 123.19(14) . . ?
C39 C34 P2 117.97(13) . . ?
C36 C35 C34 120.22(17) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.58(18) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 119.87(19) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 119.84(18) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C34 120.77(17) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
C41 C40 C45 119.09(16) . . ?
C41 C40 P2 123.47(13) . . ?
C45 C40 P2 117.33(14) . . ?
C42 C41 C40 120.27(17) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 120.10(18) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.01(18) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.16(18) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C40 120.35(18) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
C47 C46 C51 118.75(16) . . ?
C47 C46 P2 122.90(14) . . ?
C51 C46 P2 118.34(13) . . ?
C48 C47 C46 120.11(18) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 120.56(18) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 119.88(17) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C49 C50 C51 120.01(18) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C46 120.67(17) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
F4 B1 F3 112.6(2) . . ?
F4 B1 F2 108.4(2) . . ?
F3 B1 F2 108.9(2) . . ?
F4 B1 F1 109.2(2) . . ?
F3 B1 F1 109.22(19) . . ?
F2 B1 F1 108.50(17) . . ?

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 N1 C2 C3 178.70(18) . . . . ?
Cu1 N1 C2 C3 10.9(3) . . . . ?
C9 N1 C2 C7 -0.32(18) . . . . ?
Cu1 N1 C2 C7 -168.11(14) . . . . ?
N1 C2 C3 C4 -179.82(17) . . . . ?
C7 C2 C3 C4 -0.9(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C5 C6 C7 N8 179.82(18) . . . . ?
C5 C6 C7 C2 -0.2(3) . . . . ?
N1 C2 C7 N8 -0.03(18) . . . . ?
C3 C2 C7 N8 -179.17(15) . . . . ?
N1 C2 C7 C6 179.99(15) . . . . ?
C3 C2 C7 C6 0.9(3) . . . . ?
C6 C7 N8 C9 -179.66(18) . . . . ?
C2 C7 N8 C9 0.37(18) . . . . ?
C2 N1 C9 N8 0.58(19) . . . . ?
Cu1 N1 C9 N8 172.93(11) . . . . ?
C2 N1 C9 C10 -176.61(15) . . . . ?
Cu1 N1 C9 C10 -4.25(19) . . . . ?
C7 N8 C9 N1 -0.61(19) . . . . ?
C7 N8 C9 C10 176.43(15) . . . . ?
N1 C9 C10 N15 6.5(2) . . . . ?
N8 C9 C10 N15 -170.34(15) . . . . ?
N1 C9 C10 C11 -174.25(16) . . . . ?
N8 C9 C10 C11 9.0(3) . . . . ?
N15 C10 C11 C12 0.4(3) . . . . ?
C9 C10 C11 C12 -178.86(16) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 N15 0.3(3) . . . . ?
C13 C14 N15 C10 0.4(3) . . . . ?
C13 C14 N15 Cu1 -175.47(14) . . . . ?
C11 C10 N15 C14 -0.7(2) . . . . ?
C9 C10 N15 C14 178.56(15) . . . . ?
C11 C10 N15 Cu1 175.66(13) . . . . ?
C9 C10 N15 Cu1 -5.04(17) . . . . ?
C28 P1 C16 C17 118.21(14) . . . . ?
C22 P1 C16 C17 -134.64(15) . . . . ?
Cu1 P1 C16 C17 -6.01(16) . . . . ?
C28 P1 C16 C21 -64.06(16) . . . . ?
C22 P1 C16 C21 43.08(16) . . . . ?
Cu1 P1 C16 C21 171.72(12) . . . . ?
C21 C16 C17 C18 1.0(3) . . . . ?
P1 C16 C17 C18 178.80(15) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C16 0.5(3) . . . . ?
C17 C16 C21 C20 -1.2(3) . . . . ?
P1 C16 C21 C20 -178.88(14) . . . . ?
C16 P1 C22 C27 -108.08(17) . . . . ?
C28 P1 C22 C27 1.02(18) . . . . ?
Cu1 P1 C22 C27 123.96(15) . . . . ?
C16 P1 C22 C23 67.45(15) . . . . ?
C28 P1 C22 C23 176.55(14) . . . . ?
Cu1 P1 C22 C23 -60.52(15) . . . . ?
C27 C22 C23 C24 1.9(3) . . . . ?
P1 C22 C23 C24 -173.81(15) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C23 C22 C27 C26 -1.3(3) . . . . ?
P1 C22 C27 C26 174.11(16) . . . . ?
C25 C26 C27 C22 -0.1(3) . . . . ?
C16 P1 C28 C29 -5.13(17) . . . . ?
C22 P1 C28 C29 -109.67(15) . . . . ?
Cu1 P1 C28 C29 122.81(14) . . . . ?
C16 P1 C28 C33 178.68(13) . . . . ?
C22 P1 C28 C33 74.14(14) . . . . ?
Cu1 P1 C28 C33 -53.38(14) . . . . ?
C33 C28 C29 C30 0.1(3) . . . . ?
P1 C28 C29 C30 -176.02(14) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 C32 -0.1(3) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C31 C32 C33 C28 -0.2(3) . . . . ?
C29 C28 C33 C32 0.0(3) . . . . ?
P1 C28 C33 C32 176.42(14) . . . . ?
C40 P2 C34 C35 -10.11(17) . . . . ?
C46 P2 C34 C35 -120.01(15) . . . . ?
Cu1 P2 C34 C35 115.80(14) . . . . ?
C40 P2 C34 C39 174.05(14) . . . . ?
C46 P2 C34 C39 64.15(15) . . . . ?
Cu1 P2 C34 C39 -60.04(15) . . . . ?
C39 C34 C35 C36 0.4(3) . . . . ?
P2 C34 C35 C36 -175.45(14) . . . . ?
C34 C35 C36 C37 0.4(3) . . . . ?
C35 C36 C37 C38 -0.5(3) . . . . ?
C36 C37 C38 C39 -0.2(3) . . . . ?
C37 C38 C39 C34 1.0(3) . . . . ?
C35 C34 C39 C38 -1.1(3) . . . . ?
P2 C34 C39 C38 174.97(14) . . . . ?
C34 P2 C40 C41 -72.91(16) . . . . ?
C46 P2 C40 C41 33.62(17) . . . . ?
Cu1 P2 C40 C41 159.29(13) . . . . ?
C34 P2 C40 C45 103.10(15) . . . . ?
C46 P2 C40 C45 -150.37(14) . . . . ?
Cu1 P2 C40 C45 -24.70(16) . . . . ?
C45 C40 C41 C42 -0.7(3) . . . . ?
P2 C40 C41 C42 175.22(14) . . . . ?
C40 C41 C42 C43 -0.4(3) . . . . ?
C41 C42 C43 C44 1.3(3) . . . . ?
C42 C43 C44 C45 -1.1(3) . . . . ?
C43 C44 C45 C40 -0.1(3) . . . . ?
C41 C40 C45 C44 0.9(3) . . . . ?
P2 C40 C45 C44 -175.24(15) . . . . ?
C40 P2 C46 C47 -83.43(17) . . . . ?
C34 P2 C46 C47 24.07(17) . . . . ?
Cu1 P2 C46 C47 150.59(14) . . . . ?
C40 P2 C46 C51 97.74(15) . . . . ?
C34 P2 C46 C51 -154.77(14) . . . . ?
Cu1 P2 C46 C51 -28.25(16) . . . . ?
C51 C46 C47 C48 0.3(3) . . . . ?
P2 C46 C47 C48 -178.49(15) . . . . ?
C46 C47 C48 C49 -0.3(3) . . . . ?
C47 C48 C49 C50 -0.6(3) . . . . ?
C48 C49 C50 C51 1.3(3) . . . . ?
C49 C50 C51 C46 -1.3(3) . . . . ?
C47 C46 C51 C50 0.4(3) . . . . ?
P2 C46 C51 C50 179.31(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8 F1 0.866(15) 1.914(15) 2.7781(19) 176(2) .
N8 H8 F2 0.866(15) 2.55(2) 3.057(2) 118.1(17) .
C11 H11 F1 0.95 2.48 3.340(2) 151.1 .
C13 H13 F2 0.95 2.47 3.333(2) 150.2 2_566
C33 H33 F1 0.95 2.63 3.206(2) 119.3 2_576
C51 H51 N1 0.95 2.63 3.522(2) 157.6 .

_refine_diff_density_max         0.828
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-2

