# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

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

data_1b
_database_code_depnum_ccdc_archive 'CCDC 1057666'
_audit_update_record             
;
2015-04-02 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H50 B Cu F4 N4 O2 P2'
_chemical_formula_weight         1035.30

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'
Cu Cu 0.3201 1.2651 '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'
B B 0.0013 0.0007 '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'

_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                   10.3872(6)
_cell_length_b                   14.4087(10)
_cell_length_c                   18.4400(10)
_cell_angle_alpha                95.95(2)
_cell_angle_beta                 102.000(14)
_cell_angle_gamma                109.680(13)
_cell_volume                     2496.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10808
_cell_measurement_theta_min      2.9922
_cell_measurement_theta_max      27.5437

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.5800
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        NONE
_diffrn_reflns_number            21702
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         26.05
_reflns_number_total             9786
_reflns_number_gt                7393
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0650P)²+1.8000P] 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         9786
_refine_ls_number_parameters     682
_refine_ls_number_restraints     190
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.1703
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.103
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.62054(5) 0.77154(4) 0.19313(3) 0.03198(16) Uani 1 1 d . . .
P1 P 0.48994(11) 0.82810(8) 0.25940(6) 0.0314(3) Uani 1 1 d . . .
P2 P 0.60982(10) 0.77371(8) 0.06938(6) 0.0300(3) Uani 1 1 d . . .
N1 N 0.8298(3) 0.8227(2) 0.25997(18) 0.0312(8) Uani 1 1 d . . .
N2 N 0.6263(3) 0.6374(2) 0.22205(18) 0.0295(7) Uani 1 1 d . . .
N3 N 1.1214(3) 0.6844(3) 0.43141(18) 0.0329(8) Uani 1 1 d . . .
N4 N 0.9723(4) 0.5276(3) 0.38143(19) 0.0326(8) Uani 1 1 d . . .
H4 H 0.940(4) 0.462(3) 0.371(2) 0.039 Uiso 1 1 d . . .
C1 C 0.9239(4) 0.9154(3) 0.2816(2) 0.0341(9) Uani 1 1 d . . .
H1A H 0.9060 0.9651 0.2575 0.041 Uiso 1 1 calc R . .
C2 C 1.0492(4) 0.9427(3) 0.3390(2) 0.0386(10) Uani 1 1 d . . .
H2A H 1.1112 1.0093 0.3533 0.046 Uiso 1 1 calc R . .
C3 C 1.0791(4) 0.8697(3) 0.3738(2) 0.0365(10) Uani 1 1 d . . .
H3A H 1.1612 0.8864 0.4123 0.044 Uiso 1 1 calc R . .
C4 C 0.9844(4) 0.7698(3) 0.3504(2) 0.0304(9) Uani 1 1 d . . .
C5 C 1.0066(4) 0.6856(3) 0.3782(2) 0.0316(9) Uani 1 1 d . . .
C6 C 0.9134(4) 0.5891(3) 0.3479(2) 0.0312(9) Uani 1 1 d . . .
C7 C 0.7792(4) 0.5653(3) 0.2942(2) 0.0288(9) Uani 1 1 d . . .
C8 C 0.6731(4) 0.4703(3) 0.2687(2) 0.0340(9) Uani 1 1 d . . .
H8A H 0.6883 0.4142 0.2834 0.041 Uiso 1 1 calc R . .
C9 C 0.5457(4) 0.4602(3) 0.2216(2) 0.0345(9) Uani 1 1 d . . .
H9A H 0.4735 0.3975 0.2043 0.041 Uiso 1 1 calc R . .
C10 C 0.5269(4) 0.5458(3) 0.2002(2) 0.0328(9) Uani 1 1 d . . .
H10A H 0.4399 0.5384 0.1690 0.039 Uiso 1 1 calc R . .
C11 C 0.7526(4) 0.6483(3) 0.2692(2) 0.0280(8) Uani 1 1 d . . .
C12 C 0.8584(4) 0.7485(3) 0.2934(2) 0.0286(9) Uani 1 1 d . . .
C13 C 1.0972(4) 0.5879(3) 0.4310(2) 0.0341(9) Uani 1 1 d . . .
C14 C 1.1942(4) 0.5490(3) 0.4768(2) 0.0371(10) Uani 1 1 d . . .
C15 C 1.3117(5) 0.6133(4) 0.5318(3) 0.0423(11) Uani 1 1 d . . .
H15A H 1.3266 0.6812 0.5422 0.051 Uiso 1 1 calc R . .
C16 C 1.4085(5) 0.5773(4) 0.5721(3) 0.0455(11) Uani 1 1 d . . .
H16A H 1.4883 0.6221 0.6080 0.055 Uiso 1 1 calc R . .
C17 C 1.3882(5) 0.4772(4) 0.5596(3) 0.0430(11) Uani 1 1 d . . .
C18 C 1.2692(5) 0.4125(4) 0.5059(3) 0.0532(13) Uani 1 1 d . . .
H18A H 1.2529 0.3443 0.4974 0.064 Uiso 1 1 calc R . .
C19 C 1.1728(5) 0.4474(4) 0.4641(3) 0.0480(12) Uani 1 1 d . . .
H19A H 1.0940 0.4025 0.4276 0.058 Uiso 1 1 calc R . .
C20 C 1.4927(5) 0.4377(4) 0.6033(3) 0.0521(13) Uani 1 1 d . . .
H20A H 1.5222 0.4000 0.5686 0.078 Uiso 1 1 calc R . .
H20B H 1.4485 0.3952 0.6349 0.078 Uiso 1 1 calc R . .
H20C H 1.5737 0.4931 0.6341 0.078 Uiso 1 1 calc R . .
C21 C 0.6897(4) 0.6965(3) 0.0226(2) 0.0310(9) Uani 1 1 d . . .
C22 C 0.7537(4) 0.7228(3) -0.0347(3) 0.0393(10) Uani 1 1 d . . .
H22A H 0.7623 0.7841 -0.0492 0.047 Uiso 1 1 calc R . .
C23 C 0.8051(4) 0.6592(4) -0.0709(3) 0.0453(11) Uani 1 1 d . . .
H23A H 0.8461 0.6772 -0.1102 0.054 Uiso 1 1 calc R . .
C24 C 0.7953(4) 0.5694(3) -0.0485(3) 0.0422(11) Uani 1 1 d . . .
H24A H 0.8320 0.5274 -0.0717 0.051 Uiso 1 1 calc R . .
C25 C 0.7311(5) 0.5421(3) 0.0081(3) 0.0427(11) Uani 1 1 d . . .
H25A H 0.7231 0.4809 0.0226 0.051 Uiso 1 1 calc R . .
C26 C 0.6785(4) 0.6049(3) 0.0435(2) 0.0381(10) Uani 1 1 d . . .
H26A H 0.6352 0.5856 0.0817 0.046 Uiso 1 1 calc R . .
C27 C 0.7044(4) 0.8975(3) 0.0506(2) 0.0360(10) Uani 1 1 d . . .
C28 C 0.6409(5) 0.9469(3) 0.0029(3) 0.0548(14) Uani 1 1 d . . .
H28A H 0.5450 0.9177 -0.0216 0.066 Uiso 1 1 calc R . .
C29 C 0.7219(6) 1.0403(4) -0.0079(4) 0.082(2) Uani 1 1 d . . .
H29A H 0.6798 1.0736 -0.0399 0.098 Uiso 1 1 calc R . .
C30 C 0.8630(6) 1.0842(4) 0.0280(4) 0.082(2) Uani 1 1 d . . .
H30A H 0.9161 1.1466 0.0198 0.098 Uiso 1 1 calc R . .
C31 C 0.9265(6) 1.0366(4) 0.0761(3) 0.0651(16) Uani 1 1 d . . .
H31A H 1.0221 1.0670 0.1009 0.078 Uiso 1 1 calc R . .
C32 C 0.8472(5) 0.9423(4) 0.0876(3) 0.0509(12) Uani 1 1 d . . .
H32A H 0.8900 0.9096 0.1199 0.061 Uiso 1 1 calc R . .
C33 C 0.4323(4) 0.7320(3) 0.0061(2) 0.0290(9) Uani 1 1 d . . .
C34 C 0.4055(4) 0.7127(3) -0.0725(2) 0.0378(10) Uani 1 1 d . . .
H34A H 0.4803 0.7212 -0.0947 0.045 Uiso 1 1 calc R . .
C35 C 0.2684(4) 0.6809(3) -0.1176(2) 0.0410(11) Uani 1 1 d . . .
H35A H 0.2519 0.6694 -0.1699 0.049 Uiso 1 1 calc R . .
C36 C 0.1559(5) 0.6664(3) -0.0853(3) 0.0408(11) Uani 1 1 d . . .
H36A H 0.0640 0.6453 -0.1158 0.049 Uiso 1 1 calc R . .
C37 C 0.1806(4) 0.6832(3) -0.0082(3) 0.0394(10) Uani 1 1 d . . .
H37A H 0.1051 0.6726 0.0136 0.047 Uiso 1 1 calc R . .
C38 C 0.3177(4) 0.7160(3) 0.0374(2) 0.0333(9) Uani 1 1 d . . .
H38A H 0.3331 0.7274 0.0896 0.040 Uiso 1 1 calc R . .
C39 C 0.4912(4) 0.9518(3) 0.2461(2) 0.0373(10) Uani 1 1 d . . .
C40 C 0.5818(5) 1.0049(3) 0.2069(3) 0.0499(12) Uani 1 1 d . . .
H40A H 0.6362 0.9752 0.1863 0.060 Uiso 1 1 calc R . .
C41 C 0.5935(7) 1.1004(4) 0.1977(3) 0.0678(16) Uani 1 1 d . . .
H41A H 0.6566 1.1357 0.1721 0.081 Uiso 1 1 calc R . .
C42 C 0.5105(7) 1.1433(4) 0.2270(3) 0.0693(17) Uani 1 1 d . . .
H42A H 0.5169 1.2076 0.2203 0.083 Uiso 1 1 calc R . .
C43 C 0.4193(7) 1.0929(4) 0.2654(3) 0.0695(16) Uani 1 1 d . . .
H43A H 0.3628 1.1223 0.2842 0.083 Uiso 1 1 calc R . .
C44 C 0.4110(6) 0.9975(4) 0.2766(3) 0.0567(14) Uani 1 1 d . . .
H44A H 0.3515 0.9640 0.3046 0.068 Uiso 1 1 calc R . .
C45 C 0.3026(4) 0.7457(3) 0.2337(2) 0.0337(9) Uani 1 1 d . . .
C46 C 0.1935(5) 0.7685(4) 0.1911(3) 0.0446(11) Uani 1 1 d . . .
H46A H 0.2127 0.8317 0.1784 0.054 Uiso 1 1 calc R . .
C47 C 0.0559(5) 0.6974(4) 0.1673(3) 0.0551(14) Uani 1 1 d . . .
H47A H -0.0161 0.7134 0.1390 0.066 Uiso 1 1 calc R . .
C48 C 0.0268(5) 0.6043(4) 0.1853(3) 0.0585(14) Uani 1 1 d . . .
H48A H -0.0650 0.5569 0.1688 0.070 Uiso 1 1 calc R . .
C49 C 0.1329(5) 0.5801(4) 0.2279(3) 0.0533(13) Uani 1 1 d . . .
H49A H 0.1121 0.5166 0.2403 0.064 Uiso 1 1 calc R . .
C50 C 0.2700(5) 0.6500(3) 0.2522(3) 0.0449(11) Uani 1 1 d . . .
H50A H 0.3409 0.6333 0.2810 0.054 Uiso 1 1 calc R . .
C51 C 0.5382(4) 0.8406(3) 0.3627(2) 0.0333(9) Uani 1 1 d . . .
C52 C 0.4424(5) 0.8384(4) 0.4054(3) 0.0518(13) Uani 1 1 d . . .
H52A H 0.3487 0.8264 0.3814 0.062 Uiso 1 1 calc R . .
C53 C 0.4844(5) 0.8537(4) 0.4833(3) 0.0581(14) Uani 1 1 d . . .
H53A H 0.4196 0.8547 0.5111 0.070 Uiso 1 1 calc R . .
C54 C 0.6192(5) 0.8672(4) 0.5198(3) 0.0565(14) Uani 1 1 d . . .
H54A H 0.6464 0.8768 0.5722 0.068 Uiso 1 1 calc R . .
C55 C 0.7141(6) 0.8667(4) 0.4789(3) 0.0622(15) Uani 1 1 d . . .
H55A H 0.8059 0.8744 0.5035 0.075 Uiso 1 1 calc R . .
C56 C 0.6752(5) 0.8547(4) 0.4007(3) 0.0494(12) Uani 1 1 d . . .
H56A H 0.7418 0.8561 0.3736 0.059 Uiso 1 1 calc R . .
B1 B 0.8517(6) 0.7593(4) 0.7306(3) 0.0704(19) Uani 1 1 d DU . .
F1A F 0.7632(11) 0.7500(8) 0.7735(6) 0.155(5) Uani 0.684(10) 1 d PDU A 1
F2A F 0.7811(12) 0.7387(10) 0.6587(4) 0.193(7) Uani 0.684(10) 1 d PDU A 1
F3A F 0.9409(11) 0.8552(4) 0.7442(7) 0.178(5) Uani 0.684(10) 1 d PDU A 1
F4A F 0.9223(9) 0.6996(7) 0.7435(6) 0.117(4) Uani 0.684(10) 1 d PDU A 1
F1B F 0.839(2) 0.8057(15) 0.6745(8) 0.125(8) Uani 0.316(10) 1 d PDU A 2
F2B F 0.8134(16) 0.7959(12) 0.7881(6) 0.091(7) Uani 0.316(10) 1 d PDU A 2
F3B F 0.9846(13) 0.765(2) 0.7557(9) 0.157(11) Uani 0.316(10) 1 d PDU A 2
F4B F 0.769(2) 0.6618(8) 0.7086(12) 0.225(13) Uani 0.316(10) 1 d PDU A 2
O1 O 0.8602(3) 0.3228(2) 0.31829(19) 0.0551(9) Uani 1 1 d . . .
H1C H 0.9263 0.3156 0.3038 0.083 Uiso 1 1 d R . .
H1D H 0.8409 0.2762 0.3412 0.083 Uiso 1 1 d R . .
O2 O 0.8030(4) 0.1967(3) 0.4200(2) 0.0726(11) Uani 1 1 d . . .
H2 H 0.8260 0.2217 0.4649 0.109 Uiso 1 1 d R . .
C57 C 0.8679(11) 0.1284(6) 0.4140(4) 0.124(3) Uani 1 1 d . . .
H57A H 0.8747 0.1151 0.3632 0.186 Uiso 1 1 calc R . .
H57B H 0.8132 0.0671 0.4270 0.186 Uiso 1 1 calc R . .
H57C H 0.9611 0.1552 0.4478 0.186 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 N2 2.074(3) . ?
Cu1 N1 2.099(3) . ?
Cu1 P2 2.2654(12) . ?
Cu1 P1 2.2858(12) . ?
P1 C39 1.820(4) . ?
P1 C45 1.834(4) . ?
P1 C51 1.839(4) . ?
P2 C33 1.826(4) . ?
P2 C27 1.832(4) . ?
P2 C21 1.842(4) . ?
N1 C1 1.323(5) . ?
N1 C12 1.373(5) . ?
N2 C10 1.331(5) . ?
N2 C11 1.364(5) . ?
N3 C13 1.325(5) . ?
N3 C5 1.384(5) . ?
N4 C13 1.363(5) . ?
N4 C6 1.365(5) . ?
N4 H4 0.87(4) . ?
C1 C2 1.402(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.376(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.402(6) . ?
C3 H3A 0.9300 . ?
C4 C12 1.416(5) . ?
C4 C5 1.434(5) . ?
C5 C6 1.374(6) . ?
C6 C7 1.441(5) . ?
C7 C8 1.394(5) . ?
C7 C11 1.416(5) . ?
C8 C9 1.376(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.395(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.443(5) . ?
C13 C14 1.473(5) . ?
C14 C15 1.380(6) . ?
C14 C19 1.392(6) . ?
C15 C16 1.397(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.372(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.378(7) . ?
C17 C20 1.517(6) . ?
C18 C19 1.396(6) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.381(6) . ?
C21 C26 1.388(5) . ?
C22 C23 1.387(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.376(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.374(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.379(6) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C32 1.388(6) . ?
C27 C28 1.387(6) . ?
C28 C29 1.386(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.368(8) . ?
C29 H29A 0.9300 . ?
C30 C31 1.370(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.395(7) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C38 1.389(6) . ?
C33 C34 1.397(6) . ?
C34 C35 1.386(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.383(6) . ?
C35 H35A 0.9300 . ?
C36 C37 1.372(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.388(6) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.381(6) . ?
C39 C44 1.388(6) . ?
C40 C41 1.372(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.378(8) . ?
C41 H41A 0.9300 . ?
C42 C43 1.361(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.388(7) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 C46 1.395(6) . ?
C45 C50 1.401(6) . ?
C46 C47 1.395(6) . ?
C46 H46A 0.9300 . ?
C47 C48 1.364(7) . ?
C47 H47A 0.9300 . ?
C48 C49 1.382(7) . ?
C48 H48A 0.9300 . ?
C49 C50 1.386(6) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C51 C52 1.386(6) . ?
C51 C56 1.386(6) . ?
C52 C53 1.382(6) . ?
C52 H52A 0.9300 . ?
C53 C54 1.359(7) . ?
C53 H53A 0.9300 . ?
C54 C55 1.362(7) . ?
C54 H54A 0.9300 . ?
C55 C56 1.389(7) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
B1 F1B 1.296(6) . ?
B1 F4A 1.315(6) . ?
B1 F1A 1.316(6) . ?
B1 F2A 1.323(6) . ?
B1 F2B 1.327(6) . ?
B1 F3B 1.332(7) . ?
B1 F4B 1.341(7) . ?
B1 F3A 1.342(6) . ?
O1 H1C 0.8199 . ?
O1 H1D 0.8200 . ?
O2 C57 1.376(7) . ?
O2 H2 0.8200 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 80.57(12) . . ?
N2 Cu1 P2 112.20(10) . . ?
N1 Cu1 P2 112.20(10) . . ?
N2 Cu1 P1 109.33(9) . . ?
N1 Cu1 P1 108.27(10) . . ?
P2 Cu1 P1 125.32(4) . . ?
C39 P1 C45 105.51(19) . . ?
C39 P1 C51 103.23(19) . . ?
C45 P1 C51 102.12(19) . . ?
C39 P1 Cu1 113.66(15) . . ?
C45 P1 Cu1 112.98(14) . . ?
C51 P1 Cu1 117.89(14) . . ?
C33 P2 C27 105.13(18) . . ?
C33 P2 C21 101.96(17) . . ?
C27 P2 C21 101.04(19) . . ?
C33 P2 Cu1 115.86(14) . . ?
C27 P2 Cu1 113.77(14) . . ?
C21 P2 Cu1 117.16(13) . . ?
C1 N1 C12 118.5(3) . . ?
C1 N1 Cu1 129.0(3) . . ?
C12 N1 Cu1 111.6(2) . . ?
C10 N2 C11 118.0(3) . . ?
C10 N2 Cu1 129.1(3) . . ?
C11 N2 Cu1 112.8(2) . . ?
C13 N3 C5 104.8(3) . . ?
C13 N4 C6 106.9(3) . . ?
C13 N4 H4 126(3) . . ?
C6 N4 H4 127(3) . . ?
N1 C1 C2 123.3(4) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C12 118.4(4) . . ?
C3 C4 C5 125.1(3) . . ?
C12 C4 C5 116.5(3) . . ?
C6 C5 N3 110.0(3) . . ?
C6 C5 C4 121.3(3) . . ?
N3 C5 C4 128.6(4) . . ?
N4 C6 C5 106.3(3) . . ?
N4 C6 C7 130.2(4) . . ?
C5 C6 C7 123.5(3) . . ?
C8 C7 C11 118.4(3) . . ?
C8 C7 C6 126.0(4) . . ?
C11 C7 C6 115.4(3) . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 118.7(4) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
N2 C10 C9 123.7(4) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
N2 C11 C7 121.6(3) . . ?
N2 C11 C12 117.3(3) . . ?
C7 C11 C12 121.1(3) . . ?
N1 C12 C4 121.4(3) . . ?
N1 C12 C11 117.1(3) . . ?
C4 C12 C11 121.5(3) . . ?
N3 C13 N4 112.1(3) . . ?
N3 C13 C14 124.7(4) . . ?
N4 C13 C14 123.2(4) . . ?
C15 C14 C19 118.3(4) . . ?
C15 C14 C13 120.6(4) . . ?
C19 C14 C13 121.0(4) . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
C16 C17 C18 118.2(4) . . ?
C16 C17 C20 121.5(4) . . ?
C18 C17 C20 120.3(4) . . ?
C17 C18 C19 121.3(5) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C14 C19 C18 120.2(4) . . ?
C14 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.5(4) . . ?
C22 C21 P2 123.3(3) . . ?
C26 C21 P2 118.1(3) . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C25 C26 C21 120.6(4) . . ?
C25 C26 H26A 119.7 . . ?
C21 C26 H26A 119.7 . . ?
C32 C27 C28 119.8(4) . . ?
C32 C27 P2 116.5(3) . . ?
C28 C27 P2 123.7(3) . . ?
C29 C28 C27 119.2(5) . . ?
C29 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
C30 C29 C28 121.0(6) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 119.8(5) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C27 C32 C31 119.9(5) . . ?
C27 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C38 C33 C34 118.2(4) . . ?
C38 C33 P2 118.7(3) . . ?
C34 C33 P2 123.1(3) . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C36 C37 C38 120.4(4) . . ?
C36 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
C37 C38 C33 120.9(4) . . ?
C37 C38 H38A 119.6 . . ?
C33 C38 H38A 119.6 . . ?
C40 C39 C44 118.4(4) . . ?
C40 C39 P1 118.1(3) . . ?
C44 C39 P1 123.4(3) . . ?
C41 C40 C39 121.5(5) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C40 C41 C42 119.1(5) . . ?
C40 C41 H41A 120.5 . . ?
C42 C41 H41A 120.5 . . ?
C43 C42 C41 121.0(5) . . ?
C43 C42 H42A 119.5 . . ?
C41 C42 H42A 119.5 . . ?
C42 C43 C44 119.7(5) . . ?
C42 C43 H43A 120.1 . . ?
C44 C43 H43A 120.1 . . ?
C43 C44 C39 120.3(5) . . ?
C43 C44 H44A 119.8 . . ?
C39 C44 H44A 119.8 . . ?
C46 C45 C50 118.3(4) . . ?
C46 C45 P1 124.2(3) . . ?
C50 C45 P1 117.2(3) . . ?
C47 C46 C45 120.6(5) . . ?
C47 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
C47 C48 C49 120.3(5) . . ?
C47 C48 H48A 119.8 . . ?
C49 C48 H48A 119.8 . . ?
C48 C49 C50 120.1(5) . . ?
C48 C49 H49A 119.9 . . ?
C50 C49 H49A 119.9 . . ?
C49 C50 C45 120.5(4) . . ?
C49 C50 H50A 119.8 . . ?
C45 C50 H50A 119.8 . . ?
C52 C51 C56 117.6(4) . . ?
C52 C51 P1 122.4(3) . . ?
C56 C51 P1 120.0(3) . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52A 119.6 . . ?
C51 C52 H52A 119.6 . . ?
C54 C53 C52 120.9(5) . . ?
C54 C53 H53A 119.6 . . ?
C52 C53 H53A 119.6 . . ?
C53 C54 C55 119.4(5) . . ?
C53 C54 H54A 120.3 . . ?
C55 C54 H54A 120.3 . . ?
C54 C55 C56 120.6(5) . . ?
C54 C55 H55A 119.7 . . ?
C56 C55 H55A 119.7 . . ?
C51 C56 C55 120.7(5) . . ?
C51 C56 H56A 119.7 . . ?
C55 C56 H56A 119.7 . . ?
F1B B1 F4A 128.6(9) . . ?
F1B B1 F1A 119.2(10) . . ?
F4A B1 F1A 110.5(5) . . ?
F1B B1 F2A 41.4(8) . . ?
F4A B1 F2A 110.5(5) . . ?
F1A B1 F2A 109.7(6) . . ?
F1B B1 F2B 112.3(6) . . ?
F4A B1 F2B 117.2(9) . . ?
F1A B1 F2B 29.5(8) . . ?
F2A B1 F2B 125.6(9) . . ?
F1B B1 F3B 111.2(6) . . ?
F4A B1 F3B 40.6(9) . . ?
F1A B1 F3B 123.4(10) . . ?
F2A B1 F3B 125.2(10) . . ?
F2B B1 F3B 108.1(6) . . ?
F1B B1 F4B 110.0(6) . . ?
F4A B1 F4B 67.1(10) . . ?
F1A B1 F4B 78.5(9) . . ?
F2A B1 F4B 68.6(8) . . ?
F2B B1 F4B 107.5(6) . . ?
F3B B1 F4B 107.6(6) . . ?
F1B B1 F3A 65.0(9) . . ?
F4A B1 F3A 110.5(5) . . ?
F1A B1 F3A 109.3(5) . . ?
F2A B1 F3A 106.2(5) . . ?
F2B B1 F3A 80.4(8) . . ?
F3B B1 F3A 70.0(10) . . ?
F4B B1 F3A 172.0(8) . . ?
H1C O1 H1D 100.0 . . ?
C57 O2 H2 105.8 . . ?
O2 C57 H57A 109.5 . . ?
O2 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O2 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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
N2 Cu1 P1 C39 174.25(17) . . . . ?
N1 Cu1 P1 C39 88.10(18) . . . . ?
P2 Cu1 P1 C39 -48.09(17) . . . . ?
N2 Cu1 P1 C45 -65.56(17) . . . . ?
N1 Cu1 P1 C45 -151.71(17) . . . . ?
P2 Cu1 P1 C45 72.10(15) . . . . ?
N2 Cu1 P1 C51 53.29(18) . . . . ?
N1 Cu1 P1 C51 -32.87(18) . . . . ?
P2 Cu1 P1 C51 -169.06(14) . . . . ?
N2 Cu1 P2 C33 92.12(16) . . . . ?
N1 Cu1 P2 C33 -179.28(16) . . . . ?
P1 Cu1 P2 C33 -44.52(15) . . . . ?
N2 Cu1 P2 C27 -145.83(18) . . . . ?
N1 Cu1 P2 C27 -57.24(18) . . . . ?
P1 Cu1 P2 C27 77.52(16) . . . . ?
N2 Cu1 P2 C21 -28.37(17) . . . . ?
N1 Cu1 P2 C21 60.23(17) . . . . ?
P1 Cu1 P2 C21 -165.01(14) . . . . ?
N2 Cu1 N1 C1 -175.0(4) . . . . ?
P2 Cu1 N1 C1 74.8(4) . . . . ?
P1 Cu1 N1 C1 -67.6(4) . . . . ?
N2 Cu1 N1 C12 -6.0(3) . . . . ?
P2 Cu1 N1 C12 -116.2(2) . . . . ?
P1 Cu1 N1 C12 101.4(3) . . . . ?
N1 Cu1 N2 C10 -176.8(4) . . . . ?
P2 Cu1 N2 C10 -66.5(3) . . . . ?
P1 Cu1 N2 C10 77.0(3) . . . . ?
N1 Cu1 N2 C11 2.2(3) . . . . ?
P2 Cu1 N2 C11 112.4(2) . . . . ?
P1 Cu1 N2 C11 -104.0(3) . . . . ?
C12 N1 C1 C2 -2.5(6) . . . . ?
Cu1 N1 C1 C2 165.8(3) . . . . ?
N1 C1 C2 C3 1.8(7) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C12 -2.2(6) . . . . ?
C2 C3 C4 C5 175.8(4) . . . . ?
C13 N3 C5 C6 1.4(4) . . . . ?
C13 N3 C5 C4 -173.5(4) . . . . ?
C3 C4 C5 C6 -174.7(4) . . . . ?
C12 C4 C5 C6 3.3(6) . . . . ?
C3 C4 C5 N3 -0.4(7) . . . . ?
C12 C4 C5 N3 177.6(4) . . . . ?
C13 N4 C6 C5 0.6(4) . . . . ?
C13 N4 C6 C7 -176.6(4) . . . . ?
N3 C5 C6 N4 -1.2(5) . . . . ?
C4 C5 C6 N4 174.1(3) . . . . ?
N3 C5 C6 C7 176.2(4) . . . . ?
C4 C5 C6 C7 -8.5(6) . . . . ?
N4 C6 C7 C8 5.2(7) . . . . ?
C5 C6 C7 C8 -171.5(4) . . . . ?
N4 C6 C7 C11 -178.5(4) . . . . ?
C5 C6 C7 C11 4.8(6) . . . . ?
C11 C7 C8 C9 -1.2(6) . . . . ?
C6 C7 C8 C9 175.0(4) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C11 N2 C10 C9 -1.5(6) . . . . ?
Cu1 N2 C10 C9 177.4(3) . . . . ?
C8 C9 C10 N2 1.0(6) . . . . ?
C10 N2 C11 C7 0.6(6) . . . . ?
Cu1 N2 C11 C7 -178.5(3) . . . . ?
C10 N2 C11 C12 -179.0(3) . . . . ?
Cu1 N2 C11 C12 1.9(4) . . . . ?
C8 C7 C11 N2 0.7(6) . . . . ?
C6 C7 C11 N2 -175.9(4) . . . . ?
C8 C7 C11 C12 -179.7(4) . . . . ?
C6 C7 C11 C12 3.7(5) . . . . ?
C1 N1 C12 C4 0.8(6) . . . . ?
Cu1 N1 C12 C4 -169.4(3) . . . . ?
C1 N1 C12 C11 179.2(4) . . . . ?
Cu1 N1 C12 C11 8.9(4) . . . . ?
C3 C4 C12 N1 1.5(6) . . . . ?
C5 C4 C12 N1 -176.7(3) . . . . ?
C3 C4 C12 C11 -176.8(4) . . . . ?
C5 C4 C12 C11 5.1(6) . . . . ?
N2 C11 C12 N1 -7.5(5) . . . . ?
C7 C11 C12 N1 172.9(3) . . . . ?
N2 C11 C12 C4 170.8(4) . . . . ?
C7 C11 C12 C4 -8.7(6) . . . . ?
C5 N3 C13 N4 -1.0(5) . . . . ?
C5 N3 C13 C14 177.5(4) . . . . ?
C6 N4 C13 N3 0.3(5) . . . . ?
C6 N4 C13 C14 -178.2(4) . . . . ?
N3 C13 C14 C15 8.6(6) . . . . ?
N4 C13 C14 C15 -173.0(4) . . . . ?
N3 C13 C14 C19 -169.1(4) . . . . ?
N4 C13 C14 C19 9.2(6) . . . . ?
C19 C14 C15 C16 1.8(7) . . . . ?
C13 C14 C15 C16 -176.0(4) . . . . ?
C14 C15 C16 C17 -1.7(7) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C15 C16 C17 C20 -179.8(4) . . . . ?
C16 C17 C18 C19 1.1(7) . . . . ?
C20 C17 C18 C19 -178.9(4) . . . . ?
C15 C14 C19 C18 -0.5(7) . . . . ?
C13 C14 C19 C18 177.3(4) . . . . ?
C17 C18 C19 C14 -1.0(8) . . . . ?
C33 P2 C21 C22 85.2(4) . . . . ?
C27 P2 C21 C22 -23.1(4) . . . . ?
Cu1 P2 C21 C22 -147.2(3) . . . . ?
C33 P2 C21 C26 -91.4(3) . . . . ?
C27 P2 C21 C26 160.3(3) . . . . ?
Cu1 P2 C21 C26 36.1(3) . . . . ?
C26 C21 C22 C23 0.3(6) . . . . ?
P2 C21 C22 C23 -176.3(3) . . . . ?
C21 C22 C23 C24 -1.4(6) . . . . ?
C22 C23 C24 C25 1.8(6) . . . . ?
C23 C24 C25 C26 -1.1(6) . . . . ?
C24 C25 C26 C21 -0.1(6) . . . . ?
C22 C21 C26 C25 0.5(6) . . . . ?
P2 C21 C26 C25 177.2(3) . . . . ?
C33 P2 C27 C32 -174.8(3) . . . . ?
C21 P2 C27 C32 -69.0(4) . . . . ?
Cu1 P2 C27 C32 57.4(4) . . . . ?
C33 P2 C27 C28 5.6(4) . . . . ?
C21 P2 C27 C28 111.4(4) . . . . ?
Cu1 P2 C27 C28 -122.2(4) . . . . ?
C32 C27 C28 C29 0.7(8) . . . . ?
P2 C27 C28 C29 -179.7(5) . . . . ?
C27 C28 C29 C30 -0.2(10) . . . . ?
C28 C29 C30 C31 -0.7(11) . . . . ?
C29 C30 C31 C32 0.9(10) . . . . ?
C28 C27 C32 C31 -0.5(7) . . . . ?
P2 C27 C32 C31 179.9(4) . . . . ?
C30 C31 C32 C27 -0.3(8) . . . . ?
C27 P2 C33 C38 -117.3(3) . . . . ?
C21 P2 C33 C38 137.6(3) . . . . ?
Cu1 P2 C33 C38 9.2(3) . . . . ?
C27 P2 C33 C34 64.5(4) . . . . ?
C21 P2 C33 C34 -40.5(4) . . . . ?
Cu1 P2 C33 C34 -168.9(3) . . . . ?
C38 C33 C34 C35 1.7(6) . . . . ?
P2 C33 C34 C35 179.8(3) . . . . ?
C33 C34 C35 C36 -1.1(6) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C35 C36 C37 C38 0.9(6) . . . . ?
C36 C37 C38 C33 -0.3(6) . . . . ?
C34 C33 C38 C37 -1.0(6) . . . . ?
P2 C33 C38 C37 -179.2(3) . . . . ?
C45 P1 C39 C40 -132.4(4) . . . . ?
C51 P1 C39 C40 120.8(4) . . . . ?
Cu1 P1 C39 C40 -8.1(4) . . . . ?
C45 P1 C39 C44 50.9(5) . . . . ?
C51 P1 C39 C44 -55.9(4) . . . . ?
Cu1 P1 C39 C44 175.2(4) . . . . ?
C44 C39 C40 C41 -0.1(8) . . . . ?
P1 C39 C40 C41 -176.9(4) . . . . ?
C39 C40 C41 C42 -1.4(9) . . . . ?
C40 C41 C42 C43 0.9(10) . . . . ?
C41 C42 C43 C44 1.0(10) . . . . ?
C42 C43 C44 C39 -2.5(9) . . . . ?
C40 C39 C44 C43 2.0(8) . . . . ?
P1 C39 C44 C43 178.7(4) . . . . ?
C39 P1 C45 C46 18.1(4) . . . . ?
C51 P1 C45 C46 125.7(4) . . . . ?
Cu1 P1 C45 C46 -106.7(4) . . . . ?
C39 P1 C45 C50 -168.3(3) . . . . ?
C51 P1 C45 C50 -60.7(4) . . . . ?
Cu1 P1 C45 C50 66.9(4) . . . . ?
C50 C45 C46 C47 -0.3(6) . . . . ?
P1 C45 C46 C47 173.2(4) . . . . ?
C45 C46 C47 C48 -0.3(7) . . . . ?
C46 C47 C48 C49 0.7(8) . . . . ?
C47 C48 C49 C50 -0.5(8) . . . . ?
C48 C49 C50 C45 -0.1(7) . . . . ?
C46 C45 C50 C49 0.5(7) . . . . ?
P1 C45 C50 C49 -173.4(4) . . . . ?
C39 P1 C51 C52 77.6(4) . . . . ?
C45 P1 C51 C52 -31.7(4) . . . . ?
Cu1 P1 C51 C52 -156.2(3) . . . . ?
C39 P1 C51 C56 -101.2(4) . . . . ?
C45 P1 C51 C56 149.4(4) . . . . ?
Cu1 P1 C51 C56 25.0(4) . . . . ?
C56 C51 C52 C53 2.6(7) . . . . ?
P1 C51 C52 C53 -176.3(4) . . . . ?
C51 C52 C53 C54 -2.7(8) . . . . ?
C52 C53 C54 C55 0.7(8) . . . . ?
C53 C54 C55 C56 1.5(9) . . . . ?
C52 C51 C56 C55 -0.5(7) . . . . ?
P1 C51 C56 C55 178.4(4) . . . . ?
C54 C55 C56 C51 -1.6(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
N4 H4 O1 0.87(4) 1.95(4) 2.798(5) 165(4) .
O1 H1C F4A 0.82 2.01 2.827(7) 173.3 2_766
O1 H1C F3B 0.82 2.07 2.828(15) 153.1 2_766
O1 H1D O2 0.82 1.96 2.758(5) 163.1 .
O2 H2 N3 0.82 2.08 2.879(5) 165.7 2_766

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1057667'
_audit_update_record             
;
2015-04-02 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H43 Cu N4 O2 P2'
_chemical_formula_weight         929.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.0549(2)
_cell_length_b                   13.6031(2)
_cell_length_c                   14.2237(2)
_cell_angle_alpha                73.0790(10)
_cell_angle_beta                 75.2490(10)
_cell_angle_gamma                87.8950(10)
_cell_volume                     2335.04(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.18

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8868
_exptl_absorpt_correction_T_max  0.8962
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        NONE
_diffrn_reflns_number            33540
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.10
_reflns_number_total             8270
_reflns_number_gt                7165
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0487P)²+1.0853P] 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         8270
_refine_ls_number_parameters     706
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.131
_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 0.62415(2) 0.29240(2) 0.34824(2) 0.04229(11) Uani 1 1 d U A .
P1 P 0.73536(5) 0.25913(5) 0.20836(5) 0.04277(16) Uani 1 1 d DU . .
O1 O 0.59131(12) 0.42500(13) 0.13502(12) 0.0424(4) Uani 1 1 d . A .
N1 N 0.71068(15) 0.38269(15) 0.39648(15) 0.0407(4) Uani 1 1 d . . .
C1 C 0.8618(2) 0.2174(2) 0.2371(2) 0.0477(6) Uani 1 1 d . A .
P2 P 0.46147(5) 0.33891(5) 0.33390(4) 0.03737(15) Uani 1 1 d DU . .
N2 N 0.66356(16) 0.17982(15) 0.46634(16) 0.0436(5) Uani 1 1 d . . .
C2 C 0.9202(2) 0.2849(2) 0.2621(2) 0.0522(6) Uani 1 1 d . . .
H2A H 0.9002 0.3526 0.2537 0.063 Uiso 1 1 calc R A .
O2 O 0.9251(3) 0.5340(2) 0.6687(3) 0.1077(10) Uani 1 1 d . . .
H2WC H 0.8677 0.4872 0.7124 0.162 Uiso 1 1 d R . .
H2WD H 0.9802 0.4965 0.6370 0.162 Uiso 1 1 d RD . .
N3 N 0.87716(17) 0.15968(16) 0.71119(16) 0.0480(5) Uani 1 1 d . A .
C3 C 1.0074(2) 0.2527(2) 0.2993(3) 0.0630(8) Uani 1 1 d . A .
H3A H 1.0464 0.2989 0.3149 0.076 Uiso 1 1 calc R . .
N4 N 0.91105(16) 0.33462(16) 0.65685(16) 0.0450(5) Uani 1 1 d D A .
C4 C 1.0363(3) 0.1526(3) 0.3132(3) 0.0805(11) Uani 1 1 d . . .
H4A H 1.0935 0.1303 0.3406 0.097 Uiso 1 1 calc R A .
C5 C 0.9812(3) 0.0855(3) 0.2870(4) 0.0900(12) Uani 1 1 d . A .
H5A H 1.0026 0.0183 0.2943 0.108 Uiso 1 1 calc R . .
C6 C 0.8932(3) 0.1177(2) 0.2493(3) 0.0727(9) Uani 1 1 d . . .
H6A H 0.8554 0.0717 0.2324 0.087 Uiso 1 1 calc R A .
C7 C 0.6995(6) 0.1649(5) 0.1511(6) 0.0469(14) Uani 0.762(18) 1 d PDU A 1
C7A C 0.6867(17) 0.1488(13) 0.1818(15) 0.041(5) Uani 0.238(18) 1 d PDU A 2
C8 C 0.6141(6) 0.0963(5) 0.2086(7) 0.0567(16) Uani 0.762(18) 1 d PDU A 1
H8A H 0.5794 0.0991 0.2735 0.068 Uiso 0.762(18) 1 calc PR A 1
C8A C 0.5967(15) 0.0912(13) 0.2441(14) 0.045(5) Uani 0.238(18) 1 d PDU A 2
H8AA H 0.5594 0.1073 0.3024 0.054 Uiso 0.238(18) 1 calc PR A 2
C9 C 0.5805(6) 0.0242(5) 0.1705(8) 0.080(2) Uani 0.762(18) 1 d PDU A 1
H9A H 0.5244 -0.0220 0.2099 0.096 Uiso 0.762(18) 1 calc PR A 1
C9A C 0.5626(15) 0.0095(15) 0.2189(17) 0.070(6) Uani 0.238(18) 1 d PDU A 2
H9AA H 0.5027 -0.0305 0.2605 0.084 Uiso 0.238(18) 1 calc PR A 2
C10 C 0.6307(5) 0.0215(6) 0.0737(8) 0.088(2) Uani 0.762(18) 1 d PDU A 1
H10A H 0.6074 -0.0261 0.0474 0.106 Uiso 0.762(18) 1 calc PR A 1
C10A C 0.6183(15) -0.0118(19) 0.132(2) 0.093(7) Uani 0.238(18) 1 d PDU A 2
H10B H 0.5949 -0.0663 0.1143 0.112 Uiso 0.238(18) 1 calc PR A 2
C11 C 0.7144(5) 0.0879(6) 0.0160(7) 0.081(2) Uani 0.762(18) 1 d PDU A 1
H11A H 0.7479 0.0852 -0.0492 0.097 Uiso 0.762(18) 1 calc PR A 1
C11A C 0.7079(15) 0.045(2) 0.069(2) 0.092(7) Uani 0.238(18) 1 d PDU A 2
H11B H 0.7436 0.0306 0.0094 0.110 Uiso 0.238(18) 1 calc PR A 2
C12 C 0.7496(5) 0.1592(5) 0.0545(6) 0.0604(15) Uani 0.762(18) 1 d PDU A 1
H12A H 0.8072 0.2035 0.0152 0.072 Uiso 0.762(18) 1 calc PR A 1
C12A C 0.7438(14) 0.1249(18) 0.0959(18) 0.070(6) Uani 0.238(18) 1 d PDU A 2
H12B H 0.8061 0.1622 0.0564 0.084 Uiso 0.238(18) 1 calc PR A 2
C13 C 0.77100(19) 0.3701(2) 0.09526(19) 0.0440(6) Uani 1 1 d . A .
C14 C 0.69328(19) 0.4389(2) 0.07036(19) 0.0438(6) Uani 1 1 d . . .
C15 C 0.7149(2) 0.5241(2) -0.0129(2) 0.0571(7) Uani 1 1 d . A .
H15A H 0.6614 0.5685 -0.0272 0.068 Uiso 1 1 calc R . .
C16 C 0.8162(2) 0.5436(3) -0.0753(2) 0.0681(8) Uani 1 1 d . . .
H16A H 0.8313 0.6012 -0.1320 0.082 Uiso 1 1 calc R A .
C17 C 0.8947(2) 0.4777(3) -0.0536(2) 0.0642(8) Uani 1 1 d . A .
H17A H 0.9632 0.4908 -0.0956 0.077 Uiso 1 1 calc R . .
C18 C 0.8727(2) 0.3923(2) 0.0303(2) 0.0580(7) Uani 1 1 d . . .
H18A H 0.9268 0.3483 0.0439 0.070 Uiso 1 1 calc R A .
C19 C 0.44391(18) 0.31182(18) 0.22066(17) 0.0376(5) Uani 1 1 d . A .
C20 C 0.3696(2) 0.2410(2) 0.2199(2) 0.0457(6) Uani 1 1 d . . .
H20A H 0.3156 0.2135 0.2782 0.055 Uiso 1 1 calc R A .
C21 C 0.3752(2) 0.2111(2) 0.1337(2) 0.0559(7) Uani 1 1 d . A .
H21A H 0.3256 0.1633 0.1344 0.067 Uiso 1 1 calc R . .
C22 C 0.4544(2) 0.2522(2) 0.0468(2) 0.0587(7) Uani 1 1 d . . .
H22A H 0.4583 0.2315 -0.0108 0.070 Uiso 1 1 calc R A .
C23 C 0.5278(2) 0.3237(2) 0.0443(2) 0.0511(6) Uani 1 1 d . A .
H23A H 0.5805 0.3521 -0.0148 0.061 Uiso 1 1 calc R . .
C24 C 0.52197(18) 0.35268(18) 0.13102(18) 0.0393(5) Uani 1 1 d . . .
C25 C 0.439(2) 0.4757(8) 0.3166(18) 0.042(5) Uani 0.43(4) 1 d PDU A 1
C25A C 0.4306(15) 0.4754(6) 0.3098(13) 0.041(3) Uani 0.57(4) 1 d PDU A 2
C26 C 0.3914(19) 0.5364(12) 0.2448(15) 0.058(5) Uani 0.43(4) 1 d PDU A 1
H26A H 0.3668 0.5071 0.2027 0.069 Uiso 0.43(4) 1 calc PR A 1
C26A C 0.3669(13) 0.5229(10) 0.2464(9) 0.046(2) Uani 0.57(4) 1 d PDU A 2
H26B H 0.3352 0.4841 0.2166 0.055 Uiso 0.57(4) 1 calc PR A 2
C27 C 0.3795(18) 0.6404(11) 0.2345(12) 0.058(4) Uani 0.43(4) 1 d PDU A 1
H27A H 0.3443 0.6803 0.1883 0.070 Uiso 0.43(4) 1 calc PR A 1
C27A C 0.3500(14) 0.6269(10) 0.2272(10) 0.061(3) Uani 0.57(4) 1 d PDU A 2
H27B H 0.3054 0.6574 0.1862 0.073 Uiso 0.57(4) 1 calc PR A 2
C28 C 0.4208(16) 0.6831(11) 0.2939(14) 0.058(4) Uani 0.43(4) 1 d PDU A 1
H28A H 0.4189 0.7538 0.2838 0.069 Uiso 0.43(4) 1 calc PR A 1
C28A C 0.3991(14) 0.6851(8) 0.2686(14) 0.068(3) Uani 0.57(4) 1 d PDU A 2
H28B H 0.3900 0.7556 0.2531 0.081 Uiso 0.57(4) 1 calc PR A 2
C29 C 0.4650(12) 0.6231(12) 0.3679(16) 0.057(3) Uani 0.43(4) 1 d PDU A 1
H29A H 0.4889 0.6525 0.4102 0.068 Uiso 0.43(4) 1 calc PR A 1
C29A C 0.4613(11) 0.6400(11) 0.3326(17) 0.076(3) Uani 0.57(4) 1 d PDU A 2
H29B H 0.4928 0.6791 0.3623 0.091 Uiso 0.57(4) 1 calc PR A 2
C30 C 0.4740(15) 0.5191(12) 0.3798(16) 0.045(3) Uani 0.43(4) 1 d PDU A 1
H30A H 0.5035 0.4784 0.4303 0.054 Uiso 0.43(4) 1 calc PR A 1
C30A C 0.4765(13) 0.5356(11) 0.3524(15) 0.060(3) Uani 0.57(4) 1 d PDU A 2
H30B H 0.5189 0.5050 0.3956 0.072 Uiso 0.57(4) 1 calc PR A 2
C31 C 0.34802(19) 0.27434(19) 0.43588(18) 0.0411(5) Uani 1 1 d . A .
C32 C 0.3673(2) 0.2050(2) 0.5220(2) 0.0537(7) Uani 1 1 d . . .
H32A H 0.4368 0.1917 0.5255 0.064 Uiso 1 1 calc R A .
C33 C 0.2848(3) 0.1556(2) 0.6024(2) 0.0690(9) Uani 1 1 d . A .
H33A H 0.2987 0.1100 0.6602 0.083 Uiso 1 1 calc R . .
C34 C 0.1814(3) 0.1739(2) 0.5970(3) 0.0685(9) Uani 1 1 d . . .
H34A H 0.1256 0.1392 0.6504 0.082 Uiso 1 1 calc R A .
C35 C 0.1610(2) 0.2433(2) 0.5128(2) 0.0610(8) Uani 1 1 d . A .
H35A H 0.0913 0.2563 0.5098 0.073 Uiso 1 1 calc R . .
C36 C 0.2431(2) 0.2940(2) 0.4327(2) 0.0513(6) Uani 1 1 d . . .
H36A H 0.2286 0.3414 0.3762 0.062 Uiso 1 1 calc R A .
C37 C 0.7300(2) 0.48355(19) 0.3627(2) 0.0491(6) Uani 1 1 d . A .
H37A H 0.7048 0.5210 0.3077 0.059 Uiso 1 1 calc R . .
C38 C 0.7860(2) 0.5358(2) 0.4053(2) 0.0570(7) Uani 1 1 d . . .
H38A H 0.7949 0.6071 0.3812 0.068 Uiso 1 1 calc R A .
C39 C 0.8278(2) 0.4819(2) 0.4829(2) 0.0535(7) Uani 1 1 d . A .
H39A H 0.8664 0.5162 0.5113 0.064 Uiso 1 1 calc R . .
C40 C 0.81221(19) 0.37467(18) 0.51974(18) 0.0410(5) Uani 1 1 d . . .
C41 C 0.85226(19) 0.30904(19) 0.59991(19) 0.0414(5) Uani 1 1 d . A .
C42 C 0.8319(2) 0.20304(19) 0.63256(19) 0.0431(6) Uani 1 1 d . . .
C43 C 0.7686(2) 0.15460(19) 0.58925(19) 0.0435(6) Uani 1 1 d . A .
C44 C 0.7424(3) 0.0490(2) 0.6198(2) 0.0614(8) Uani 1 1 d . . .
H44A H 0.7673 0.0046 0.6718 0.074 Uiso 1 1 calc R A .
C45 C 0.6805(3) 0.0115(2) 0.5732(3) 0.0705(9) Uani 1 1 d . A .
H45A H 0.6640 -0.0586 0.5920 0.085 Uiso 1 1 calc R . .
C46 C 0.6424(2) 0.0793(2) 0.4972(2) 0.0579(7) Uani 1 1 d . A .
H46A H 0.5997 0.0527 0.4663 0.069 Uiso 1 1 calc R . .
C47 C 0.72715(18) 0.21797(18) 0.51090(18) 0.0388(5) Uani 1 1 d . A .
C48 C 0.75042(18) 0.32787(18) 0.47496(18) 0.0379(5) Uani 1 1 d . A .
C49 C 0.92294(19) 0.2418(2) 0.72142(19) 0.0447(6) Uani 1 1 d . . .
C50 C 0.98531(19) 0.2312(2) 0.79671(19) 0.0459(6) Uani 1 1 d . A .
C51 C 1.0325(2) 0.3152(2) 0.8064(2) 0.0617(8) Uani 1 1 d . . .
H51A H 1.0221 0.3806 0.7669 0.074 Uiso 1 1 calc R A .
C52 C 1.0955(3) 0.3044(3) 0.8738(3) 0.0681(9) Uani 1 1 d . A .
H52A H 1.1267 0.3626 0.8786 0.082 Uiso 1 1 calc R . .
C53 C 1.1123(3) 0.2085(3) 0.9340(2) 0.0663(8) Uani 1 1 d D . .
C54 C 1.0651(3) 0.1249(3) 0.9244(3) 0.0755(10) Uani 1 1 d . A .
H54A H 1.0755 0.0595 0.9639 0.091 Uiso 1 1 calc R . .
C55 C 1.0023(3) 0.1354(2) 0.8573(2) 0.0637(8) Uani 1 1 d . . .
H55A H 0.9710 0.0771 0.8528 0.076 Uiso 1 1 calc R A .
C56 C 1.1922(15) 0.2017(14) 0.9976(15) 0.082(4) Uani 0.59(5) 1 d PDU A 1
H56A H 1.2626 0.2152 0.9535 0.123 Uiso 0.59(5) 1 calc PR A 1
H56B H 1.1874 0.1341 1.0445 0.123 Uiso 0.59(5) 1 calc PR A 1
H56C H 1.1769 0.2517 1.0345 0.123 Uiso 0.59(5) 1 calc PR A 1
C56A C 1.162(2) 0.190(2) 1.0237(16) 0.085(6) Uani 0.41(5) 1 d PDU A 2
H56D H 1.1073 0.1740 1.0861 0.127 Uiso 0.41(5) 1 calc PR A 2
H56E H 1.2015 0.2512 1.0171 0.127 Uiso 0.41(5) 1 calc PR A 2
H56F H 1.2090 0.1341 1.0243 0.127 Uiso 0.41(5) 1 calc PR 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 2.060(2) . ?
Cu1 N2 2.078(2) . ?
Cu1 P2 2.2358(6) . ?
Cu1 P1 2.2970(7) . ?
P1 C7A 1.823(9) . ?
P1 C13 1.828(3) . ?
P1 C1 1.831(2) . ?
P1 C7 1.836(4) . ?
O1 C24 1.384(3) . ?
O1 C14 1.396(3) . ?
N1 C37 1.325(3) . ?
N1 C48 1.361(3) . ?
C1 C6 1.377(4) . ?
C1 C2 1.388(4) . ?
P2 C19 1.823(2) . ?
P2 C31 1.825(2) . ?
P2 C25 1.827(8) . ?
P2 C25A 1.837(6) . ?
N2 C46 1.325(3) . ?
N2 C47 1.361(3) . ?
C2 C3 1.379(4) . ?
C2 H2A 0.9300 . ?
O2 H2WC 0.9601 . ?
O2 H2WD 0.9600 . ?
N3 C49 1.346(3) . ?
N3 C42 1.369(3) . ?
C3 C4 1.371(5) . ?
C3 H3A 0.9300 . ?
N4 C49 1.359(3) . ?
N4 C41 1.366(3) . ?
C4 C5 1.369(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.387(6) . ?
C7 C8 1.398(6) . ?
C7A C12A 1.380(10) . ?
C7A C8A 1.384(10) . ?
C8 C9 1.381(6) . ?
C8 H8A 0.9300 . ?
C8A C9A 1.382(10) . ?
C8A H8AA 0.9300 . ?
C9 C10 1.376(7) . ?
C9 H9A 0.9300 . ?
C9A C10A 1.375(10) . ?
C9A H9AA 0.9300 . ?
C10 C11 1.367(7) . ?
C10 H10A 0.9300 . ?
C10A C11A 1.379(10) . ?
C10A H10B 0.9300 . ?
C11 C12 1.386(6) . ?
C11 H11A 0.9300 . ?
C11A C12A 1.382(10) . ?
C11A H11B 0.9300 . ?
C12 H12A 0.9300 . ?
C12A H12B 0.9300 . ?
C13 C18 1.396(4) . ?
C13 C14 1.396(3) . ?
C14 C15 1.371(4) . ?
C15 C16 1.378(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.372(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.378(4) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C24 1.393(3) . ?
C19 C20 1.396(3) . ?
C20 C21 1.385(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.378(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.378(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.384(3) . ?
C23 H23A 0.9300 . ?
C25 C30 1.379(9) . ?
C25 C26 1.381(9) . ?
C25A C30A 1.381(8) . ?
C25A C26A 1.386(8) . ?
C26 C27 1.386(9) . ?
C26 H26A 0.9300 . ?
C26A C27A 1.381(8) . ?
C26A H26B 0.9300 . ?
C27 C28 1.373(9) . ?
C27 H27A 0.9300 . ?
C27A C28A 1.374(8) . ?
C27A H27B 0.9300 . ?
C28 C29 1.372(9) . ?
C28 H28A 0.9300 . ?
C28A C29A 1.371(8) . ?
C28A H28B 0.9300 . ?
C29 C30 1.379(9) . ?
C29 H29A 0.9300 . ?
C29A C30A 1.382(8) . ?
C29A H29B 0.9300 . ?
C30 H30A 0.9300 . ?
C30A H30B 0.9300 . ?
C31 C32 1.385(4) . ?
C31 C36 1.395(4) . ?
C32 C33 1.378(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.380(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.372(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.377(4) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.386(4) . ?
C37 H37A 0.9300 . ?
C38 C39 1.364(4) . ?
C38 H38A 0.9300 . ?
C39 C40 1.403(3) . ?
C39 H39A 0.9300 . ?
C40 C48 1.413(3) . ?
C40 C41 1.431(3) . ?
C41 C42 1.393(3) . ?
C42 C43 1.426(3) . ?
C43 C44 1.402(4) . ?
C43 C47 1.411(3) . ?
C44 C45 1.361(4) . ?
C44 H44A 0.9300 . ?
C45 C46 1.388(4) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C48 1.448(3) . ?
C49 C50 1.475(3) . ?
C50 C51 1.375(4) . ?
C50 C55 1.383(4) . ?
C51 C52 1.388(4) . ?
C51 H51A 0.9300 . ?
C52 C53 1.382(5) . ?
C52 H52A 0.9300 . ?
C53 C54 1.369(5) . ?
C53 C56 1.530(7) . ?
C53 C56A 1.530(10) . ?
C54 C55 1.384(4) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9600 . ?
C56A H56F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 80.85(8) . . ?
N1 Cu1 P2 118.65(6) . . ?
N2 Cu1 P2 127.19(6) . . ?
N1 Cu1 P1 106.64(6) . . ?
N2 Cu1 P1 101.68(6) . . ?
P2 Cu1 P1 115.78(2) . . ?
C7A P1 C13 112.3(7) . . ?
C7A P1 C1 103.3(8) . . ?
C13 P1 C1 104.63(12) . . ?
C7A P1 C7 13.2(6) . . ?
C13 P1 C7 99.5(3) . . ?
C1 P1 C7 104.7(3) . . ?
C7A P1 Cu1 111.6(6) . . ?
C13 P1 Cu1 114.97(8) . . ?
C1 P1 Cu1 109.05(9) . . ?
C7 P1 Cu1 122.2(2) . . ?
C24 O1 C14 119.12(19) . . ?
C37 N1 C48 118.2(2) . . ?
C37 N1 Cu1 128.95(17) . . ?
C48 N1 Cu1 112.88(15) . . ?
C6 C1 C2 118.7(2) . . ?
C6 C1 P1 122.4(2) . . ?
C2 C1 P1 118.20(19) . . ?
C19 P2 C31 105.10(11) . . ?
C19 P2 C25 106.5(6) . . ?
C31 P2 C25 104.2(9) . . ?
C19 P2 C25A 102.0(5) . . ?
C31 P2 C25A 103.2(6) . . ?
C25 P2 C25A 5.2(9) . . ?
C19 P2 Cu1 107.33(7) . . ?
C31 P2 Cu1 118.39(8) . . ?
C25 P2 Cu1 114.4(8) . . ?
C25A P2 Cu1 118.8(5) . . ?
C46 N2 C47 118.0(2) . . ?
C46 N2 Cu1 129.55(17) . . ?
C47 N2 Cu1 112.23(15) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
H2WC O2 H2WD 109.5 . . ?
C49 N3 C42 102.5(2) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C49 N4 C41 102.3(2) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C12 C7 C8 118.3(4) . . ?
C12 C7 P1 124.5(4) . . ?
C8 C7 P1 117.1(4) . . ?
C12A C7A C8A 121.1(9) . . ?
C12A C7A P1 116.9(10) . . ?
C8A C7A P1 122.1(11) . . ?
C9 C8 C7 120.9(6) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C9A C8A C7A 119.4(10) . . ?
C9A C8A H8AA 120.3 . . ?
C7A C8A H8AA 120.3 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C10A C9A C8A 119.1(11) . . ?
C10A C9A H9AA 120.4 . . ?
C8A C9A H9AA 120.4 . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C9A C10A C11A 121.9(11) . . ?
C9A C10A H10B 119.1 . . ?
C11A C10A H10B 119.1 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C10A C11A C12A 118.9(11) . . ?
C10A C11A H11B 120.5 . . ?
C12A C11A H11B 120.5 . . ?
C11 C12 C7 120.5(5) . . ?
C11 C12 H12A 119.8 . . ?
C7 C12 H12A 119.8 . . ?
C7A C12A C11A 119.6(10) . . ?
C7A C12A H12B 120.2 . . ?
C11A C12A H12B 120.2 . . ?
C18 C13 C14 116.4(2) . . ?
C18 C13 P1 124.3(2) . . ?
C14 C13 P1 119.31(18) . . ?
C15 C14 O1 118.0(2) . . ?
C15 C14 C13 122.3(2) . . ?
O1 C14 C13 119.6(2) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C17 C18 C13 121.5(3) . . ?
C17 C18 H18A 119.2 . . ?
C13 C18 H18A 119.2 . . ?
C24 C19 C20 117.5(2) . . ?
C24 C19 P2 116.41(17) . . ?
C20 C19 P2 125.19(19) . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C22 C23 C24 119.0(3) . . ?
C22 C23 H23A 120.5 . . ?
C24 C23 H23A 120.5 . . ?
C23 C24 O1 123.0(2) . . ?
C23 C24 C19 122.0(2) . . ?
O1 C24 C19 115.1(2) . . ?
C30 C25 C26 119.4(9) . . ?
C30 C25 P2 116.3(10) . . ?
C26 C25 P2 124.3(11) . . ?
C30A C25A C26A 117.8(7) . . ?
C30A C25A P2 119.0(8) . . ?
C26A C25A P2 123.1(8) . . ?
C25 C26 C27 121.0(10) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C27A C26A C25A 120.8(8) . . ?
C27A C26A H26B 119.6 . . ?
C25A C26A H26B 119.6 . . ?
C28 C27 C26 118.5(10) . . ?
C28 C27 H27A 120.7 . . ?
C26 C27 H27A 120.7 . . ?
C28A C27A C26A 119.9(9) . . ?
C28A C27A H27B 120.1 . . ?
C26A C27A H27B 120.1 . . ?
C27 C28 C29 121.0(10) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C29A C28A C27A 120.5(9) . . ?
C29A C28A H28B 119.8 . . ?
C27A C28A H28B 119.8 . . ?
C28 C29 C30 120.1(10) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C28A C29A C30A 119.0(9) . . ?
C28A C29A H29B 120.5 . . ?
C30A C29A H29B 120.5 . . ?
C25 C30 C29 119.8(9) . . ?
C25 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C25A C30A C29A 121.9(9) . . ?
C25A C30A H30B 119.1 . . ?
C29A C30A H30B 119.1 . . ?
C32 C31 C36 118.6(2) . . ?
C32 C31 P2 118.21(19) . . ?
C36 C31 P2 123.19(19) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C35 C36 C31 120.3(3) . . ?
C35 C36 H36A 119.9 . . ?
C31 C36 H36A 119.9 . . ?
N1 C37 C38 123.1(2) . . ?
N1 C37 H37A 118.4 . . ?
C38 C37 H37A 118.4 . . ?
C39 C38 C37 119.5(2) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C38 C39 C40 119.7(2) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C39 C40 C48 117.2(2) . . ?
C39 C40 C41 125.4(2) . . ?
C48 C40 C41 117.4(2) . . ?
N4 C41 C42 109.3(2) . . ?
N4 C41 C40 129.0(2) . . ?
C42 C41 C40 121.6(2) . . ?
N3 C42 C41 109.4(2) . . ?
N3 C42 C43 128.7(2) . . ?
C41 C42 C43 121.8(2) . . ?
C44 C43 C47 117.3(2) . . ?
C44 C43 C42 125.1(2) . . ?
C47 C43 C42 117.6(2) . . ?
C45 C44 C43 119.9(2) . . ?
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.1 . . ?
C44 C45 C46 119.2(3) . . ?
C44 C45 H45A 120.4 . . ?
C46 C45 H45A 120.4 . . ?
N2 C46 C45 123.4(2) . . ?
N2 C46 H46A 118.3 . . ?
C45 C46 H46A 118.3 . . ?
N2 C47 C43 122.3(2) . . ?
N2 C47 C48 117.0(2) . . ?
C43 C47 C48 120.7(2) . . ?
N1 C48 C40 122.3(2) . . ?
N1 C48 C47 116.9(2) . . ?
C40 C48 C47 120.8(2) . . ?
N3 C49 N4 116.5(2) . . ?
N3 C49 C50 121.8(2) . . ?
N4 C49 C50 121.7(2) . . ?
C51 C50 C55 117.5(2) . . ?
C51 C50 C49 121.6(2) . . ?
C55 C50 C49 120.9(2) . . ?
C50 C51 C52 121.4(3) . . ?
C50 C51 H51A 119.3 . . ?
C52 C51 H51A 119.3 . . ?
C53 C52 C51 120.8(3) . . ?
C53 C52 H52A 119.6 . . ?
C51 C52 H52A 119.6 . . ?
C54 C53 C52 117.7(3) . . ?
C54 C53 C56 124.2(7) . . ?
C52 C53 C56 117.7(8) . . ?
C54 C53 C56A 117.0(11) . . ?
C52 C53 C56A 124.3(11) . . ?
C56 C53 C56A 17.4(11) . . ?
C53 C54 C55 121.6(3) . . ?
C53 C54 H54A 119.2 . . ?
C55 C54 H54A 119.2 . . ?
C50 C55 C54 121.0(3) . . ?
C50 C55 H55A 119.5 . . ?
C54 C55 H55A 119.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C56A H56D 109.5 . . ?
C53 C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C53 C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.045
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1057668'
_audit_update_record             
;
2015-04-02 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H43 Cu N4 P2'
_chemical_formula_weight         897.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   19.491(4)
_cell_length_b                   25.892(5)
_cell_length_c                   8.9679(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4525.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    223.15
_cell_measurement_reflns_used    12537
_cell_measurement_theta_min      3.0870
_cell_measurement_theta_max      27.4971

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.2700
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2620
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223.15
_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  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        NONE
_diffrn_reflns_number            16582
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_sigmaI/netI    0.1659
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         27.44
_reflns_number_total             8223
_reflns_number_gt                4618
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0731P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_number_reflns         8223
_refine_ls_number_parameters     569
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.2007
_refine_ls_wR_factor_gt          0.1693
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.950
_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 0.55969(5) 0.69538(3) 0.71533(11) 0.0427(3) Uani 1 1 d . . .
P2 P 0.59292(12) 0.77798(7) 0.6886(2) 0.0409(5) Uani 1 1 d . . .
P1 P 0.63498(13) 0.63390(7) 0.7966(2) 0.0453(6) Uani 1 1 d . . .
N1 N 0.4619(4) 0.6803(2) 0.8025(7) 0.0443(16) Uani 1 1 d . . .
C25 C 0.4232(4) 0.6514(2) 0.7058(9) 0.0384(17) Uani 1 1 d . . .
C7 C 0.5661(5) 0.8024(3) 0.9847(9) 0.056(2) Uani 1 1 d . . .
H7 H 0.5366 0.7742 0.9807 0.068 Uiso 1 1 calc R . .
C8 C 0.6038(5) 0.8153(3) 0.8563(9) 0.044(2) Uani 1 1 d . . .
C26 C 0.3591(4) 0.6294(3) 0.7478(8) 0.0377(19) Uani 1 1 d . . .
C13 C 0.7499(6) 0.8020(4) 0.3872(10) 0.063(3) Uani 1 1 d . . .
H13 H 0.7555 0.8151 0.2914 0.075 Uiso 1 1 calc R . .
C14 C 0.6773(4) 0.7832(3) 0.5952(9) 0.0399(19) Uani 1 1 d . . .
C27 C 0.4379(5) 0.6869(3) 0.9371(8) 0.052(2) Uani 1 1 d . . .
H27 H 0.4645 0.7057 1.0040 0.062 Uiso 1 1 calc R . .
C1 C 0.5352(5) 0.8197(3) 0.5784(8) 0.042(2) Uani 1 1 d . . .
N3 N 0.2624(4) 0.5742(2) 0.6536(7) 0.0466(18) Uani 1 1 d . . .
C28 C 0.3372(5) 0.6373(3) 0.8928(8) 0.043(2) Uani 1 1 d . . .
H28 H 0.2968 0.6220 0.9262 0.051 Uiso 1 1 calc R . .
C2 C 0.5532(5) 0.8697(3) 0.5361(9) 0.051(2) Uani 1 1 d . . .
H2 H 0.5959 0.8833 0.5606 0.061 Uiso 1 1 calc R . .
C19 C 0.6355(6) 0.5603(3) 1.0317(9) 0.056(2) Uani 1 1 d . . .
H19 H 0.6805 0.5700 1.0518 0.067 Uiso 1 1 calc R . .
C39 C 0.2524(5) 0.5549(3) 0.5116(9) 0.047(2) Uani 1 1 d . . .
C37 C 0.3241(5) 0.5989(3) 0.6367(9) 0.046(2) Uani 1 1 d . . .
C15 C 0.6863(5) 0.8019(4) 0.4545(9) 0.054(2) Uani 1 1 d . . .
H15 H 0.6487 0.8149 0.4028 0.064 Uiso 1 1 calc R . .
C3 C 0.4428(6) 0.8815(4) 0.4233(11) 0.067(3) Uani 1 1 d . . .
H3 H 0.4117 0.9027 0.3740 0.080 Uiso 1 1 calc R . .
C20 C 0.6019(6) 0.5213(3) 1.1146(10) 0.065(3) Uani 1 1 d . . .
H20 H 0.6250 0.5045 1.1913 0.077 Uiso 1 1 calc R . .
C21 C 0.5357(7) 0.5080(3) 1.0829(10) 0.065(3) Uani 1 1 d . . .
H21 H 0.5148 0.4825 1.1398 0.078 Uiso 1 1 calc R . .
N4 N 0.3031(4) 0.5650(2) 0.4111(7) 0.0488(18) Uani 1 1 d . . .
C9 C 0.6519(5) 0.8861(3) 1.0023(9) 0.050(2) Uani 1 1 d . . .
H9 H 0.6811 0.9144 1.0081 0.060 Uiso 1 1 calc R . .
C10 C 0.5706(6) 0.8292(4) 1.1137(10) 0.065(3) Uani 1 1 d . . .
H10 H 0.5447 0.8192 1.1957 0.077 Uiso 1 1 calc R . .
C4 C 0.5060(6) 0.8987(3) 0.4568(11) 0.059(3) Uani 1 1 d . . .
H4 H 0.5185 0.9316 0.4252 0.071 Uiso 1 1 calc R . .
C5 C 0.4720(6) 0.8010(3) 0.5427(11) 0.063(3) Uani 1 1 d . . .
H5 H 0.4602 0.7677 0.5713 0.076 Uiso 1 1 calc R . .
C38 C 0.3479(5) 0.5934(3) 0.4948(8) 0.045(2) Uani 1 1 d . . .
C22 C 0.5971(5) 0.5836(3) 0.9175(8) 0.049(2) Uani 1 1 d . . .
C23 C 0.4991(6) 0.5306(3) 0.9716(10) 0.062(3) Uani 1 1 d . . .
H23 H 0.4541 0.5205 0.9521 0.075 Uiso 1 1 calc R . .
C24 C 0.5306(5) 0.5693(3) 0.8871(9) 0.049(2) Uani 1 1 d . . .
H24 H 0.5066 0.5853 0.8103 0.059 Uiso 1 1 calc R . .
C16 C 0.8051(6) 0.7823(3) 0.4648(11) 0.062(3) Uani 1 1 d . . .
H16 H 0.8482 0.7820 0.4204 0.074 Uiso 1 1 calc R . .
C11 C 0.6147(6) 0.8725(3) 1.1244(9) 0.065(3) Uani 1 1 d . . .
H11 H 0.6181 0.8911 1.2127 0.078 Uiso 1 1 calc R . .
C6 C 0.4243(6) 0.8307(4) 0.4641(12) 0.075(3) Uani 1 1 d . . .
H6 H 0.3815 0.8174 0.4394 0.091 Uiso 1 1 calc R . .
C31 C 0.3751(5) 0.6677(3) 0.9873(9) 0.056(2) Uani 1 1 d . . .
H31 H 0.3593 0.6753 1.0827 0.067 Uiso 1 1 calc R . .
C12 C 0.6477(5) 0.8585(3) 0.8673(9) 0.048(2) Uani 1 1 d . . .
H12 H 0.6737 0.8687 0.7856 0.057 Uiso 1 1 calc R . .
C17 C 0.7333(5) 0.7640(3) 0.6722(10) 0.050(2) Uani 1 1 d . . .
H17 H 0.7279 0.7517 0.7689 0.060 Uiso 1 1 calc R . .
C32 C 0.4503(5) 0.6434(3) 0.5561(9) 0.043(2) Uani 1 1 d . . .
C33 C 0.4131(4) 0.6146(3) 0.4475(8) 0.0394(18) Uani 1 1 d . . .
C36 C 0.5394(5) 0.6574(3) 0.3912(9) 0.051(2) Uani 1 1 d . . .
H36 H 0.5812 0.6731 0.3697 0.061 Uiso 1 1 calc R . .
C40 C 0.1202(6) 0.4799(3) 0.2946(11) 0.065(3) Uani 1 1 d . . .
H40 H 0.1115 0.4709 0.1960 0.078 Uiso 1 1 calc R . .
C34 C 0.4436(5) 0.6077(3) 0.3113(8) 0.048(2) Uani 1 1 d . . .
H34 H 0.4211 0.5887 0.2383 0.057 Uiso 1 1 calc R . .
C47 C 0.7098(6) 0.6548(3) 0.9075(10) 0.050(2) Uani 1 1 d . . .
C41 C 0.1915(5) 0.5238(3) 0.4761(9) 0.048(2) Uani 1 1 d . . .
C18 C 0.7974(5) 0.7631(3) 0.6059(11) 0.058(2) Uani 1 1 d . . .
H18 H 0.8349 0.7495 0.6568 0.070 Uiso 1 1 calc R . .
C35 C 0.5071(5) 0.6285(3) 0.2802(9) 0.054(2) Uani 1 1 d . . .
H35 H 0.5278 0.6234 0.1880 0.065 Uiso 1 1 calc R . .
C42 C 0.1461(5) 0.5078(3) 0.5871(10) 0.056(2) Uani 1 1 d . . .
H42 H 0.1538 0.5163 0.6864 0.068 Uiso 1 1 calc R . .
C43 C 0.1794(5) 0.5097(3) 0.3311(10) 0.054(2) Uani 1 1 d . . .
H43 H 0.2097 0.5196 0.2564 0.064 Uiso 1 1 calc R . .
C48 C 0.6972(7) 0.6882(3) 1.0202(10) 0.068(3) Uani 1 1 d . . .
H48 H 0.6523 0.6987 1.0380 0.082 Uiso 1 1 calc R . .
N2 N 0.5126(4) 0.6635(3) 0.5270(7) 0.0482(18) Uani 1 1 d . . .
C53 C 0.6714(6) 0.5431(3) 0.6388(10) 0.061(3) Uani 1 1 d . . .
H53 H 0.6519 0.5249 0.7174 0.074 Uiso 1 1 calc R . .
C44 C 0.0760(6) 0.4645(3) 0.4062(11) 0.060(3) Uani 1 1 d . . .
C49 C 0.7496(10) 0.7075(5) 1.1105(13) 0.097(5) Uani 1 1 d . . .
H49 H 0.7404 0.7297 1.1895 0.116 Uiso 1 1 calc R . .
C45 C 0.0884(5) 0.4784(3) 0.5457(11) 0.058(2) Uani 1 1 d . . .
H45 H 0.0577 0.4683 0.6195 0.070 Uiso 1 1 calc R . .
C50 C 0.8176(10) 0.6918(5) 1.0765(18) 0.114(6) Uani 1 1 d . . .
H50 H 0.8543 0.7049 1.1310 0.137 Uiso 1 1 calc R . .
C54 C 0.6729(5) 0.5970(3) 0.6410(8) 0.049(2) Uani 1 1 d . . .
C55 C 0.7289(6) 0.5435(5) 0.4043(12) 0.083(4) Uani 1 1 d . . .
H55 H 0.7478 0.5259 0.3239 0.100 Uiso 1 1 calc R . .
C46 C 0.0105(7) 0.4338(5) 0.3645(15) 0.102(5) Uani 1 1 d . . .
H46A H -0.0207 0.4340 0.4473 0.153 Uiso 1 1 calc R . .
H46B H 0.0226 0.3989 0.3405 0.153 Uiso 1 1 calc R . .
H46C H -0.0111 0.4497 0.2798 0.153 Uiso 1 1 calc R . .
C51 C 0.7740(8) 0.6399(4) 0.8781(13) 0.081(4) Uani 1 1 d . . .
H51 H 0.7824 0.6174 0.7994 0.097 Uiso 1 1 calc R . .
C56 C 0.7026(6) 0.6231(4) 0.5268(10) 0.068(3) Uani 1 1 d . . .
H56 H 0.7037 0.6590 0.5287 0.081 Uiso 1 1 calc R . .
C57 C 0.7310(6) 0.5972(5) 0.4083(10) 0.079(3) Uani 1 1 d . . .
H57 H 0.7515 0.6154 0.3310 0.095 Uiso 1 1 calc R . .
C52 C 0.8288(8) 0.6578(5) 0.9646(18) 0.108(5) Uani 1 1 d . . .
H52 H 0.8731 0.6464 0.9451 0.130 Uiso 1 1 calc R . .
C58 C 0.6994(6) 0.5170(4) 0.5177(11) 0.074(3) Uani 1 1 d . . .
H58 H 0.6979 0.4811 0.5145 0.089 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 N2 2.093(6) . ?
Cu1 N1 2.096(7) . ?
Cu1 P2 2.247(2) . ?
Cu1 P1 2.284(2) . ?
P2 C8 1.800(8) . ?
P2 C1 1.846(8) . ?
P2 C14 1.851(8) . ?
P1 C47 1.846(10) . ?
P1 C54 1.846(8) . ?
P1 C22 1.847(9) . ?
N1 C27 1.306(10) . ?
N1 C25 1.372(10) . ?
C25 C26 1.423(11) . ?
C25 C32 1.458(11) . ?
C7 C10 1.352(12) . ?
C7 C8 1.407(12) . ?
C7 H7 0.9300 . ?
C8 C12 1.410(12) . ?
C26 C28 1.384(10) . ?
C26 C37 1.442(10) . ?
C13 C16 1.379(14) . ?
C13 C15 1.379(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(12) . ?
C14 C17 1.384(12) . ?
C27 C31 1.397(13) . ?
C27 H27 0.9300 . ?
C1 C5 1.361(13) . ?
C1 C2 1.395(11) . ?
N3 C37 1.370(11) . ?
N3 C39 1.382(10) . ?
C28 C31 1.372(12) . ?
C28 H28 0.9300 . ?
C2 C4 1.385(13) . ?
C2 H2 0.9300 . ?
C19 C22 1.404(12) . ?
C19 C20 1.416(13) . ?
C19 H19 0.9300 . ?
C39 N4 1.362(11) . ?
C39 C41 1.468(12) . ?
C37 C38 1.362(11) . ?
C15 H15 0.9300 . ?
C3 C4 1.343(14) . ?
C3 C6 1.412(13) . ?
C3 H3 0.9300 . ?
C20 C21 1.364(15) . ?
C20 H20 0.9300 . ?
C21 C23 1.359(14) . ?
C21 H21 0.9300 . ?
N4 C38 1.366(10) . ?
C9 C11 1.361(12) . ?
C9 C12 1.408(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.415(14) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.397(14) . ?
C5 H5 0.9300 . ?
C38 C33 1.447(12) . ?
C22 C24 1.376(13) . ?
C23 C24 1.399(12) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C16 C18 1.368(13) . ?
C16 H16 0.9300 . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C31 H31 0.9300 . ?
C12 H12 0.9300 . ?
C17 C18 1.383(13) . ?
C17 H17 0.9300 . ?
C32 N2 1.345(11) . ?
C32 C33 1.425(11) . ?
C33 C34 1.371(11) . ?
C36 N2 1.335(11) . ?
C36 C35 1.396(12) . ?
C36 H36 0.9300 . ?
C40 C44 1.380(14) . ?
C40 C43 1.425(13) . ?
C40 H40 0.9300 . ?
C34 C35 1.376(13) . ?
C34 H34 0.9300 . ?
C47 C51 1.337(16) . ?
C47 C48 1.353(13) . ?
C41 C43 1.372(12) . ?
C41 C42 1.396(13) . ?
C18 H18 0.9300 . ?
C35 H35 0.9300 . ?
C42 C45 1.407(13) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C48 C49 1.396(17) . ?
C48 H48 0.9300 . ?
C53 C58 1.391(13) . ?
C53 C54 1.395(11) . ?
C53 H53 0.9300 . ?
C44 C45 1.323(13) . ?
C44 C46 1.550(15) . ?
C49 C50 1.42(2) . ?
C49 H49 0.9300 . ?
C45 H45 0.9300 . ?
C50 C52 1.35(2) . ?
C50 H50 0.9300 . ?
C54 C56 1.357(12) . ?
C55 C58 1.355(16) . ?
C55 C57 1.389(16) . ?
C55 H55 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C51 C52 1.399(17) . ?
C51 H51 0.9300 . ?
C56 C57 1.374(13) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C52 H52 0.9300 . ?
C58 H58 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 80.1(3) . . ?
N2 Cu1 P2 114.59(19) . . ?
N1 Cu1 P2 118.64(18) . . ?
N2 Cu1 P1 105.3(2) . . ?
N1 Cu1 P1 109.56(19) . . ?
P2 Cu1 P1 120.80(9) . . ?
C8 P2 C1 101.8(3) . . ?
C8 P2 C14 103.6(4) . . ?
C1 P2 C14 104.9(4) . . ?
C8 P2 Cu1 117.1(3) . . ?
C1 P2 Cu1 116.0(3) . . ?
C14 P2 Cu1 112.0(2) . . ?
C47 P1 C54 104.1(5) . . ?
C47 P1 C22 101.9(4) . . ?
C54 P1 C22 103.8(4) . . ?
C47 P1 Cu1 118.4(3) . . ?
C54 P1 Cu1 112.1(3) . . ?
C22 P1 Cu1 114.9(3) . . ?
C27 N1 C25 117.3(7) . . ?
C27 N1 Cu1 130.2(6) . . ?
C25 N1 Cu1 111.5(5) . . ?
N1 C25 C26 122.3(7) . . ?
N1 C25 C32 117.3(7) . . ?
C26 C25 C32 120.4(7) . . ?
C10 C7 C8 123.0(9) . . ?
C10 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C12 116.6(8) . . ?
C7 C8 P2 119.7(7) . . ?
C12 C8 P2 123.8(6) . . ?
C28 C26 C25 117.4(7) . . ?
C28 C26 C37 125.8(8) . . ?
C25 C26 C37 116.8(7) . . ?
C16 C13 C15 118.7(9) . . ?
C16 C13 H13 120.7 . . ?
C15 C13 H13 120.7 . . ?
C15 C14 C17 119.2(8) . . ?
C15 C14 P2 124.0(7) . . ?
C17 C14 P2 116.7(6) . . ?
N1 C27 C31 124.4(8) . . ?
N1 C27 H27 117.8 . . ?
C31 C27 H27 117.8 . . ?
C5 C1 C2 119.5(8) . . ?
C5 C1 P2 118.1(6) . . ?
C2 C1 P2 122.4(7) . . ?
C37 N3 C39 101.0(7) . . ?
C31 C28 C26 120.0(8) . . ?
C31 C28 H28 120.0 . . ?
C26 C28 H28 120.0 . . ?
C4 C2 C1 118.5(9) . . ?
C4 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C22 C19 C20 116.3(10) . . ?
C22 C19 H19 121.8 . . ?
C20 C19 H19 121.8 . . ?
N4 C39 N3 116.0(7) . . ?
N4 C39 C41 123.2(7) . . ?
N3 C39 C41 120.8(8) . . ?
C38 C37 N3 110.7(7) . . ?
C38 C37 C26 122.8(8) . . ?
N3 C37 C26 126.4(7) . . ?
C14 C15 C13 121.4(9) . . ?
C14 C15 H15 119.3 . . ?
C13 C15 H15 119.3 . . ?
C4 C3 C6 119.0(9) . . ?
C4 C3 H3 120.5 . . ?
C6 C3 H3 120.5 . . ?
C21 C20 C19 120.5(8) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C23 C21 C20 122.8(9) . . ?
C23 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C39 N4 C38 101.7(6) . . ?
C11 C9 C12 121.9(8) . . ?
C11 C9 H9 119.0 . . ?
C12 C9 H9 119.0 . . ?
C7 C10 C11 120.3(9) . . ?
C7 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C3 C4 C2 122.9(8) . . ?
C3 C4 H4 118.5 . . ?
C2 C4 H4 118.5 . . ?
C1 C5 C6 121.7(9) . . ?
C1 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C37 C38 N4 110.6(8) . . ?
C37 C38 C33 122.2(8) . . ?
N4 C38 C33 127.2(7) . . ?
C24 C22 C19 122.0(8) . . ?
C24 C22 P1 116.8(6) . . ?
C19 C22 P1 121.2(8) . . ?
C21 C23 C24 118.3(10) . . ?
C21 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C22 C24 C23 120.0(8) . . ?
C22 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C18 C16 C13 121.1(10) . . ?
C18 C16 H16 119.5 . . ?
C13 C16 H16 119.5 . . ?
C9 C11 C10 118.3(8) . . ?
C9 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C5 C6 C3 118.2(10) . . ?
C5 C6 H6 120.9 . . ?
C3 C6 H6 120.9 . . ?
C28 C31 C27 118.5(8) . . ?
C28 C31 H31 120.7 . . ?
C27 C31 H31 120.7 . . ?
C9 C12 C8 119.9(8) . . ?
C9 C12 H12 120.0 . . ?
C8 C12 H12 120.0 . . ?
C18 C17 C14 120.3(8) . . ?
C18 C17 H17 119.9 . . ?
C14 C17 H17 119.9 . . ?
N2 C32 C33 121.9(7) . . ?
N2 C32 C25 116.8(7) . . ?
C33 C32 C25 121.2(7) . . ?
C34 C33 C32 117.1(8) . . ?
C34 C33 C38 126.4(7) . . ?
C32 C33 C38 116.4(7) . . ?
N2 C36 C35 122.5(9) . . ?
N2 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C44 C40 C43 119.6(9) . . ?
C44 C40 H40 120.2 . . ?
C43 C40 H40 120.2 . . ?
C33 C34 C35 121.3(8) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C51 C47 C48 120.1(10) . . ?
C51 C47 P1 123.3(8) . . ?
C48 C47 P1 116.6(9) . . ?
C43 C41 C42 119.1(9) . . ?
C43 C41 C39 119.4(8) . . ?
C42 C41 C39 121.4(8) . . ?
C16 C18 C17 119.3(10) . . ?
C16 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C34 C35 C36 118.1(8) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 H35 121.0 . . ?
C41 C42 C45 118.7(9) . . ?
C41 C42 H42 120.7 . . ?
C45 C42 H42 120.7 . . ?
C41 C43 C40 120.2(9) . . ?
C41 C43 H43 119.9 . . ?
C40 C43 H43 119.9 . . ?
C47 C48 C49 122.1(13) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 H48 119.0 . . ?
C36 N2 C32 119.0(7) . . ?
C36 N2 Cu1 127.7(6) . . ?
C32 N2 Cu1 113.1(5) . . ?
C58 C53 C54 119.3(9) . . ?
C58 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C45 C44 C40 119.6(9) . . ?
C45 C44 C46 121.2(10) . . ?
C40 C44 C46 119.2(9) . . ?
C48 C49 C50 117.1(12) . . ?
C48 C49 H49 121.5 . . ?
C50 C49 H49 121.5 . . ?
C44 C45 C42 122.8(10) . . ?
C44 C45 H45 118.6 . . ?
C42 C45 H45 118.6 . . ?
C52 C50 C49 119.8(13) . . ?
C52 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C56 C54 C53 119.8(8) . . ?
C56 C54 P1 118.9(6) . . ?
C53 C54 P1 121.3(6) . . ?
C58 C55 C57 120.0(9) . . ?
C58 C55 H55 120.0 . . ?
C57 C55 H55 120.0 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C51 C52 120.7(12) . . ?
C47 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C54 C56 C57 120.7(9) . . ?
C54 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C56 C57 C55 119.9(10) . . ?
C56 C57 H57 120.1 . . ?
C55 C57 H57 120.1 . . ?
C50 C52 C51 120.2(16) . . ?
C50 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C55 C58 C53 120.4(10) . . ?
C55 C58 H58 119.8 . . ?
C53 C58 H58 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.074
