#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/66/4336665.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4336665
loop_
_publ_author_name
'Mark W. Bezpalko'
'Bruce M. Foxman'
'Christine M. Thomas'
_publ_section_title
;
 Noninnocent Behavior of Bidentate Amidophosphido [NP]2-Ligands upon
 Coordination to Copper
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12329
_journal_page_last               12331
_journal_paper_doi               10.1021/ic402257z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C31 H46 Cu1 N1 O1 P3'
_chemical_formula_sum            'C31 H46 Cu N O P3'
_chemical_formula_weight         605.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2013-04-17
_audit_creation_method           CRYSTALS_ver_14.52
_cell_angle_alpha                90
_cell_angle_beta                 98.483(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7249(3)
_cell_length_b                   19.2777(6)
_cell_length_c                   17.1871(6)
_cell_measurement_reflns_used    5848
_cell_measurement_temperature    120
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     3186.88(18)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39211
_diffrn_reflns_theta_full        26.031
_diffrn_reflns_theta_max         26.031
_diffrn_reflns_theta_min         1.597
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       prism
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.33
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6264
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.0225448
_refine_ls_shift/su_mean         0.0032948
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 5.85P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1154
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1154
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4664
_reflns_number_total             6264
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0674
_oxford_refine_ls_scale          0.10109(3)
_oxford_reflns_number_all        6264
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'mwb3_78_0m in P2(1)/n'
_cod_data_source_file            ic402257z_si_002_2.cif
_cod_data_source_block           5b
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C31 H46 Cu1 N1 O1 P3'
_cod_database_code               4336665
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) H   (  33,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) H   (  63,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) H   (  93,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) H   ( 223,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) H   ( 233,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) H   ( 243,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) H   ( 253,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) H   ( 263,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) H   ( 273,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.540000 , 0.020000 = C(29) TO C(30) 
A-U(IJ)'S  0.0, 0.010000 = C(29) TO C(28) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.43420(4) 0.53495(2) 0.17225(2) 0.0193 1.0000 Uani . .
P1 P 0.42073(8) 0.50888(4) 0.04073(5) 0.0157 1.0000 Uani . .
P2 P 0.28941(10) 0.62608(5) 0.18564(5) 0.0236 1.0000 Uani . .
P3 P 0.63150(10) 0.55534(5) 0.25684(6) 0.0275 1.0000 Uani . .
O1 O 0.6155(7) 0.9065(4) 0.0653(4) 0.1611 1.0000 Uani . .
N1 N 0.3666(3) 0.43583(14) 0.18490(16) 0.0202 1.0000 Uani . .
C1 C 0.3786(3) 0.40424(17) 0.2599(2) 0.0208 1.0000 Uani . .
C2 C 0.4891(3) 0.35845(18) 0.2870(2) 0.0237 1.0000 Uani . .
C3 C 0.5911(4) 0.3370(2) 0.2334(2) 0.0343 1.0000 Uani . .
C4 C 0.5038(4) 0.33352(18) 0.3629(2) 0.0261 1.0000 Uani . .
C5 C 0.4153(4) 0.35260(18) 0.4158(2) 0.0250 1.0000 Uani . .
C6 C 0.4359(4) 0.3254(2) 0.4985(2) 0.0355 1.0000 Uani . .
C7 C 0.3066(3) 0.39727(18) 0.3884(2) 0.0233 1.0000 Uani . .
C8 C 0.2854(3) 0.42182(17) 0.3115(2) 0.0200 1.0000 Uani . .
C9 C 0.1586(4) 0.46445(19) 0.2831(2) 0.0269 1.0000 Uani . .
C10 C 0.3346(3) 0.39617(17) 0.1199(2) 0.0187 1.0000 Uani . .
C11 C 0.2869(3) 0.32638(18) 0.1214(2) 0.0242 1.0000 Uani . .
C12 C 0.2486(3) 0.28911(18) 0.0535(2) 0.0269 1.0000 Uani . .
C13 C 0.2544(4) 0.31750(18) -0.0203(2) 0.0264 1.0000 Uani . .
C14 C 0.3040(3) 0.38439(18) -0.0240(2) 0.0222 1.0000 Uani . .
C15 C 0.3454(3) 0.42372(16) 0.04333(19) 0.0170 1.0000 Uani . .
C16 C 0.2901(3) 0.56026(17) -0.02250(18) 0.0178 1.0000 Uani . .
C17 C 0.1533(3) 0.53754(18) -0.0428(2) 0.0223 1.0000 Uani . .
C18 C 0.0520(4) 0.5807(2) -0.0826(2) 0.0264 1.0000 Uani . .
C19 C 0.0861(4) 0.6467(2) -0.1041(2) 0.0284 1.0000 Uani . .
C20 C 0.2215(4) 0.67011(19) -0.0848(2) 0.0282 1.0000 Uani . .
C21 C 0.3223(4) 0.62740(18) -0.0440(2) 0.0239 1.0000 Uani . .
C22 C 0.1077(4) 0.6256(2) 0.1400(2) 0.0342 1.0000 Uani . .
C23 C 0.2729(5) 0.6496(2) 0.2869(2) 0.0385 1.0000 Uani . .
C24 C 0.3470(4) 0.7086(2) 0.1499(2) 0.0380 1.0000 Uani . .
C25 C 0.6152(4) 0.5320(2) 0.3577(2) 0.0371 1.0000 Uani . .
C26 C 0.7928(4) 0.5124(3) 0.2434(3) 0.0461 1.0000 Uani . .
C27 C 0.6914(5) 0.6449(2) 0.2685(3) 0.0492 1.0000 Uani . .
C28 C 0.5330(8) 0.8402(3) 0.0504(5) 0.1026 1.0000 Uani . U
C29 C 0.4589(9) 0.8498(6) -0.0300(6) 0.1616 1.0000 Uani D U
C30 C 0.5216(8) 0.9048(4) -0.0625(3) 0.0876 1.0000 Uani D .
C31 C 0.6339(8) 0.9256(4) -0.0127(4) 0.0941 1.0000 Uani . .
H31 H 0.6133 0.3751 0.2012 0.0506 1.0000 Uiso R .
H32 H 0.6749 0.3208 0.2636 0.0508 1.0000 Uiso R .
H33 H 0.5527 0.3002 0.2000 0.0509 1.0000 Uiso R .
H41 H 0.5758 0.3026 0.3787 0.0319 1.0000 Uiso R .
H61 H 0.4460 0.2761 0.4985 0.0529 1.0000 Uiso R .
H62 H 0.5160 0.3457 0.5290 0.0533 1.0000 Uiso R .
H63 H 0.3555 0.3360 0.5231 0.0529 1.0000 Uiso R .
H71 H 0.2463 0.4117 0.4228 0.0274 1.0000 Uiso R .
H91 H 0.1805 0.4979 0.2455 0.0397 1.0000 Uiso R .
H92 H 0.1258 0.4883 0.3259 0.0401 1.0000 Uiso R .
H93 H 0.0852 0.4352 0.2585 0.0406 1.0000 Uiso R .
H111 H 0.2816 0.3058 0.1695 0.0281 1.0000 Uiso R .
H121 H 0.2161 0.2438 0.0573 0.0317 1.0000 Uiso R .
H131 H 0.2273 0.2922 -0.0663 0.0326 1.0000 Uiso R .
H141 H 0.3099 0.4041 -0.0735 0.0263 1.0000 Uiso R .
H171 H 0.1297 0.4929 -0.0276 0.0271 1.0000 Uiso R .
H181 H -0.0396 0.5648 -0.0950 0.0320 1.0000 Uiso R .
H191 H 0.0188 0.6756 -0.1310 0.0338 1.0000 Uiso R .
H201 H 0.2454 0.7145 -0.0999 0.0339 1.0000 Uiso R .
H211 H 0.4133 0.6442 -0.0307 0.0285 1.0000 Uiso R .
H221 H 0.0653 0.6678 0.1538 0.0510 1.0000 Uiso R .
H222 H 0.0598 0.5872 0.1585 0.0508 1.0000 Uiso R .
H223 H 0.1035 0.6226 0.0847 0.0509 1.0000 Uiso R .
H231 H 0.3611 0.6632 0.3147 0.0577 1.0000 Uiso R .
H232 H 0.2360 0.6113 0.3131 0.0582 1.0000 Uiso R .
H233 H 0.2095 0.6876 0.2861 0.0577 1.0000 Uiso R .
H241 H 0.2858 0.7449 0.1606 0.0566 1.0000 Uiso R .
H242 H 0.4392 0.7190 0.1748 0.0571 1.0000 Uiso R .
H243 H 0.3491 0.7060 0.0942 0.0572 1.0000 Uiso R .
H251 H 0.5372 0.5554 0.3748 0.0560 1.0000 Uiso R .
H252 H 0.6985 0.5439 0.3928 0.0561 1.0000 Uiso R .
H253 H 0.5999 0.4832 0.3609 0.0560 1.0000 Uiso R .
H261 H 0.7783 0.4637 0.2433 0.0683 1.0000 Uiso R .
H262 H 0.8632 0.5256 0.2851 0.0689 1.0000 Uiso R .
H263 H 0.8166 0.5270 0.1942 0.0690 1.0000 Uiso R .
H271 H 0.7733 0.6464 0.3069 0.0739 1.0000 Uiso R .
H272 H 0.6214 0.6737 0.2858 0.0736 1.0000 Uiso R .
H273 H 0.7140 0.6624 0.2202 0.0735 1.0000 Uiso R .
H281 H 0.4705 0.8378 0.0883 0.1230 1.0000 Uiso R .
H282 H 0.5928 0.8006 0.0548 0.1234 1.0000 Uiso R .
H291 H 0.3659 0.8614 -0.0312 0.1926 1.0000 Uiso R .
H292 H 0.4693 0.8109 -0.0605 0.1929 1.0000 Uiso R .
H301 H 0.4599 0.9403 -0.0724 0.1050 1.0000 Uiso R .
H302 H 0.5524 0.8878 -0.1067 0.1046 1.0000 Uiso R .
H311 H 0.6428 0.9755 -0.0162 0.1141 1.0000 Uiso R .
H312 H 0.7177 0.9034 -0.0268 0.1140 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P1 . Cu1 P2 108.69(3) yes
P1 . Cu1 P3 126.08(4) yes
P2 . Cu1 P3 106.16(4) yes
P1 . Cu1 N1 85.86(8) yes
P2 . Cu1 N1 119.72(8) yes
P3 . Cu1 N1 110.47(8) yes
P1 2_665 P1 Cu1 134.25(6) yes
P1 2_665 P1 C15 101.22(11) yes
Cu1 . P1 C15 98.00(11) yes
P1 2_665 P1 C16 101.02(11) yes
Cu1 . P1 C16 113.46(10) yes
C15 . P1 C16 104.96(14) yes
Cu1 . P2 C22 121.69(13) yes
Cu1 . P2 C23 115.37(13) yes
C22 . P2 C23 101.24(19) yes
Cu1 . P2 C24 114.37(14) yes
C22 . P2 C24 100.69(19) yes
C23 . P2 C24 100.32(19) yes
Cu1 . P3 C25 112.57(14) yes
Cu1 . P3 C26 120.29(15) yes
C25 . P3 C26 102.0(2) yes
Cu1 . P3 C27 117.50(15) yes
C25 . P3 C27 101.5(2) yes
C26 . P3 C27 100.2(2) yes
C28 . O1 C31 101.3(6) yes
Cu1 . N1 C1 121.0(2) yes
Cu1 . N1 C10 118.7(2) yes
C1 . N1 C10 119.2(3) yes
N1 . C1 C2 121.7(3) yes
N1 . C1 C8 119.9(3) yes
C2 . C1 C8 118.3(3) yes
C1 . C2 C3 120.4(3) yes
C1 . C2 C4 119.8(3) yes
C3 . C2 C4 119.8(3) yes
C2 . C3 H31 111.4 no
C2 . C3 H32 110.1 no
H31 . C3 H32 108.5 no
C2 . C3 H33 109.8 no
H31 . C3 H33 108.7 no
H32 . C3 H33 108.2 no
C2 . C4 C5 122.6(3) yes
C2 . C4 H41 118.0 no
C5 . C4 H41 119.4 no
C4 . C5 C6 121.2(3) yes
C4 . C5 C7 117.1(3) yes
C6 . C5 C7 121.7(3) yes
C5 . C6 H61 110.3 no
C5 . C6 H62 111.1 no
H61 . C6 H62 109.3 no
C5 . C6 H63 109.8 no
H61 . C6 H63 107.5 no
H62 . C6 H63 108.7 no
C5 . C7 C8 122.1(3) yes
C5 . C7 H71 119.0 no
C8 . C7 H71 118.9 no
C1 . C8 C7 120.1(3) yes
C1 . C8 C9 120.3(3) yes
C7 . C8 C9 119.6(3) yes
C8 . C9 H91 109.4 no
C8 . C9 H92 111.3 no
H91 . C9 H92 109.0 no
C8 . C9 H93 110.1 no
H91 . C9 H93 108.8 no
H92 . C9 H93 108.1 no
N1 . C10 C11 123.7(3) yes
N1 . C10 C15 120.6(3) yes
C11 . C10 C15 115.7(3) yes
C10 . C11 C12 121.7(3) yes
C10 . C11 H111 118.9 no
C12 . C11 H111 119.4 no
C11 . C12 C13 121.8(3) yes
C11 . C12 H121 118.8 no
C13 . C12 H121 119.4 no
C12 . C13 C14 118.1(3) yes
C12 . C13 H131 121.4 no
C14 . C13 H131 120.4 no
C13 . C14 C15 122.0(3) yes
C13 . C14 H141 119.1 no
C15 . C14 H141 118.9 no
C10 . C15 P1 116.4(2) yes
C10 . C15 C14 120.6(3) yes
P1 . C15 C14 123.0(3) yes
P1 . C16 C17 122.0(2) yes
P1 . C16 C21 119.7(2) yes
C17 . C16 C21 117.9(3) yes
C16 . C17 C18 121.0(3) yes
C16 . C17 H171 118.9 no
C18 . C17 H171 120.1 no
C17 . C18 C19 120.2(3) yes
C17 . C18 H181 119.9 no
C19 . C18 H181 119.9 no
C18 . C19 C20 119.6(3) yes
C18 . C19 H191 120.5 no
C20 . C19 H191 119.9 no
C19 . C20 C21 120.2(3) yes
C19 . C20 H201 119.9 no
C21 . C20 H201 119.9 no
C16 . C21 C20 121.0(3) yes
C16 . C21 H211 119.7 no
C20 . C21 H211 119.3 no
P2 . C22 H221 108.3 no
P2 . C22 H222 110.5 no
H221 . C22 H222 109.1 no
P2 . C22 H223 109.1 no
H221 . C22 H223 110.3 no
H222 . C22 H223 109.5 no
P2 . C23 H231 110.2 no
P2 . C23 H232 110.3 no
H231 . C23 H232 110.3 no
P2 . C23 H233 108.8 no
H231 . C23 H233 109.0 no
H232 . C23 H233 108.1 no
P2 . C24 H241 110.1 no
P2 . C24 H242 110.3 no
H241 . C24 H242 109.3 no
P2 . C24 H243 110.0 no
H241 . C24 H243 109.6 no
H242 . C24 H243 107.5 no
P3 . C25 H251 111.0 no
P3 . C25 H252 110.7 no
H251 . C25 H252 108.9 no
P3 . C25 H253 109.4 no
H251 . C25 H253 107.9 no
H252 . C25 H253 108.8 no
P3 . C26 H261 108.7 no
P3 . C26 H262 108.8 no
H261 . C26 H262 110.9 no
P3 . C26 H263 107.8 no
H261 . C26 H263 110.2 no
H262 . C26 H263 110.4 no
P3 . C27 H271 109.0 no
P3 . C27 H272 110.6 no
H271 . C27 H272 109.0 no
P3 . C27 H273 110.5 no
H271 . C27 H273 108.3 no
H272 . C27 H273 109.4 no
O1 . C28 C29 103.2(6) yes
O1 . C28 H281 107.5 no
C29 . C28 H281 111.9 no
O1 . C28 H282 111.2 no
C29 . C28 H282 112.5 no
H281 . C28 H282 110.3 no
C28 . C29 C30 106.9(5) yes
C28 . C29 H291 113.0 no
C30 . C29 H291 107.1 no
C28 . C29 H292 110.4 no
C30 . C29 H292 107.5 no
H291 . C29 H292 111.6 no
C29 . C30 C31 109.8(6) yes
C29 . C30 H301 109.6 no
C31 . C30 H301 110.2 no
C29 . C30 H302 106.2 no
C31 . C30 H302 107.4 no
H301 . C30 H302 113.6 no
O1 . C31 C30 108.5(6) yes
O1 . C31 H311 109.9 no
C30 . C31 H311 109.2 no
O1 . C31 H312 110.1 no
C30 . C31 H312 109.8 no
H311 . C31 H312 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 P1 . 2.3004(9) yes
Cu1 P2 . 2.2842(10) yes
Cu1 P3 . 2.2642(10) yes
Cu1 N1 . 2.043(3) yes
P1 P1 2_665 2.2564(17) yes
P1 C15 . 1.801(3) yes
P1 C16 . 1.835(3) yes
P2 C22 . 1.825(4) yes
P2 C23 . 1.828(4) yes
P2 C24 . 1.823(4) yes
P3 C25 . 1.821(4) yes
P3 C26 . 1.818(4) yes
P3 C27 . 1.824(4) yes
O1 C28 . 1.509(9) yes
O1 C31 . 1.427(8) yes
N1 C1 . 1.415(4) yes
N1 C10 . 1.352(4) yes
C1 C2 . 1.415(5) yes
C1 C8 . 1.400(5) yes
C2 C3 . 1.507(5) yes
C2 C4 . 1.378(5) yes
C3 H31 . 0.964 no
C3 H32 . 0.952 no
C3 H33 . 0.953 no
C4 C5 . 1.390(5) yes
C4 H41 . 0.929 no
C5 C6 . 1.501(5) yes
C5 C7 . 1.391(5) yes
C6 H61 . 0.954 no
C6 H62 . 0.956 no
C6 H63 . 0.964 no
C7 C8 . 1.390(5) yes
C7 H71 . 0.934 no
C8 C9 . 1.503(4) yes
C9 H91 . 0.959 no
C9 H92 . 0.961 no
C9 H93 . 0.958 no
C10 C11 . 1.425(5) yes
C10 C15 . 1.438(5) yes
C11 C12 . 1.375(5) yes
C11 H111 . 0.925 no
C12 C13 . 1.390(5) yes
C12 H121 . 0.935 no
C13 C14 . 1.382(5) yes
C13 H131 . 0.933 no
C14 C15 . 1.393(5) yes
C14 H141 . 0.941 no
C16 C17 . 1.395(5) yes
C16 C21 . 1.395(5) yes
C17 C18 . 1.390(5) yes
C17 H171 . 0.936 no
C18 C19 . 1.379(5) yes
C18 H181 . 0.936 no
C19 C20 . 1.386(5) yes
C19 H191 . 0.930 no
C20 C21 . 1.388(5) yes
C20 H201 . 0.933 no
C21 H211 . 0.938 no
C22 H221 . 0.957 no
C22 H222 . 0.955 no
C22 H223 . 0.947 no
C23 H231 . 0.955 no
C23 H232 . 0.961 no
C23 H233 . 0.957 no
C24 H241 . 0.953 no
C24 H242 . 0.955 no
C24 H243 . 0.962 no
C25 H251 . 0.964 no
C25 H252 . 0.963 no
C25 H253 . 0.957 no
C26 H261 . 0.950 no
C26 H262 . 0.950 no
C26 H263 . 0.952 no
C27 H271 . 0.956 no
C27 H272 . 0.959 no
C27 H273 . 0.951 no
C28 C29 . 1.473(11) yes
C28 H281 . 0.955 no
C28 H282 . 0.957 no
C29 C30 . 1.380(10) yes
C29 H291 . 0.928 no
C29 H292 . 0.929 no
C30 C31 . 1.346(9) yes
C30 H301 . 0.910 no
C30 H302 . 0.917 no
C31 H311 . 0.969 no
C31 H312 . 0.982 no
