#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/08/7050885.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_7050885
loop_
_publ_author_name
'Tian, Yu-Peng'
'Zhang, Xuan-Jun'
'Wu, Jie-Ying'
'Fun, Hoong-Kun'
'Jiang, Min-Hua'
'Xu, Zhi-Qiang'
'Usman, Anwar'
'Chantrapromma, Suchada'
'Thompson, Laurence K.'
_publ_section_title
;
 Structural diversity and properties of a series of dinuclear and
 mononuclear copper(ii) and copper(i) carboxylato complexes
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1468
_journal_paper_doi               10.1039/b203334h
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C50 H40 Cu N O2 P2'
_chemical_formula_weight         812.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.532(1)
_cell_angle_beta                 92.833(1)
_cell_angle_gamma                109.639(1)
_cell_formula_units_Z            2
_cell_length_a                   12.2055(1)
_cell_length_b                   13.5557(2)
_cell_length_c                   14.4757(1)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      1.54
_cell_volume                     2057.11(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_sigmaI/netI    0.1719
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13175
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_correction_T_min  0.7370
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.035(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0569P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                4699
_reflns_number_total             8338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            b203334h.txt
_cod_data_source_block           tian34m
_cod_original_cell_volume        2057.11(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050885
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.15241(5) -0.07519(4) -0.27473(4) 0.0385(2) Uani 1 1 d . . .
P1 P -0.27869(10) -0.02159(9) -0.34214(8) 0.0365(3) Uani 1 1 d . . .
P2 P -0.13487(10) -0.24634(9) -0.32869(8) 0.0356(3) Uani 1 1 d . . .
O1 O 0.0271(3) 0.0621(2) -0.19752(19) 0.0439(7) Uani 1 1 d . . .
O2 O -0.1068(2) 0.0101(2) -0.1092(2) 0.0432(7) Uani 1 1 d . . .
N1 N 0.1954(3) 0.2192(3) -0.0238(2) 0.0358(8) Uani 1 1 d . . .
C1 C -0.4331(4) -0.0982(4) -0.3414(3) 0.0411(10) Uani 1 1 d . . .
C2 C -0.4610(5) -0.1912(5) -0.3188(5) 0.0808(19) Uani 1 1 d . . .
H2A H -0.3999 -0.2128 -0.3038 0.097 Uiso 1 1 calc R . .
C3 C -0.5754(6) -0.2559(6) -0.3168(6) 0.104(3) Uani 1 1 d . . .
H3A H -0.5910 -0.3166 -0.2973 0.125 Uiso 1 1 calc R . .
C4 C -0.6651(5) -0.2261(6) -0.3450(5) 0.087(2) Uani 1 1 d . . .
H4A H -0.7433 -0.2688 -0.3465 0.104 Uiso 1 1 calc R . .
C5 C -0.6411(6) -0.1369(7) -0.3701(6) 0.096(2) Uani 1 1 d . . .
H5A H -0.7024 -0.1184 -0.3901 0.115 Uiso 1 1 calc R . .
C6 C -0.5260(5) -0.0727(6) -0.3664(5) 0.084(2) Uani 1 1 d . . .
H6A H -0.5106 -0.0090 -0.3816 0.101 Uiso 1 1 calc R . .
C7 C -0.2710(4) -0.0479(3) -0.4756(3) 0.0358(9) Uani 1 1 d . . .
C8 C -0.3643(4) -0.1290(4) -0.5552(3) 0.0456(11) Uani 1 1 d . . .
H8A H -0.4370 -0.1668 -0.5424 0.055 Uiso 1 1 calc R . .
C9 C -0.3477(5) -0.1528(4) -0.6535(3) 0.0582(13) Uani 1 1 d . . .
H9A H -0.4096 -0.2072 -0.7070 0.070 Uiso 1 1 calc R . .
C10 C -0.2410(5) -0.0973(4) -0.6731(4) 0.0607(14) Uani 1 1 d . . .
H10A H -0.2308 -0.1129 -0.7395 0.073 Uiso 1 1 calc R . .
C11 C -0.1492(5) -0.0181(4) -0.5933(4) 0.0543(12) Uani 1 1 d . . .
H11A H -0.0761 0.0191 -0.6061 0.065 Uiso 1 1 calc R . .
C12 C -0.1644(4) 0.0063(4) -0.4958(3) 0.0504(12) Uani 1 1 d . . .
H12A H -0.1017 0.0603 -0.4426 0.060 Uiso 1 1 calc R . .
C13 C -0.2600(4) 0.1300(3) -0.2850(3) 0.0379(9) Uani 1 1 d . . .
C14 C -0.2935(5) 0.1838(4) -0.3412(4) 0.0588(13) Uani 1 1 d . . .
H14A H -0.3222 0.1438 -0.4107 0.071 Uiso 1 1 calc R . .
C15 C -0.2841(5) 0.2966(4) -0.2936(4) 0.0635(14) Uani 1 1 d . . .
H15A H -0.3075 0.3320 -0.3306 0.076 Uiso 1 1 calc R . .
C16 C -0.2395(5) 0.3557(4) -0.1907(5) 0.0657(15) Uani 1 1 d . . .
H16A H -0.2336 0.4310 -0.1584 0.079 Uiso 1 1 calc R . .
C17 C -0.2034(5) 0.3042(4) -0.1349(4) 0.0646(15) Uani 1 1 d . . .
H17A H -0.1718 0.3455 -0.0660 0.078 Uiso 1 1 calc R . .
C18 C -0.2147(4) 0.1912(4) -0.1821(3) 0.0506(12) Uani 1 1 d . . .
H18A H -0.1916 0.1562 -0.1445 0.061 Uiso 1 1 calc R . .
C19 C -0.2694(4) -0.3616(4) -0.3361(3) 0.0414(10) Uani 1 1 d . . .
C20 C -0.3166(5) -0.3446(4) -0.2509(4) 0.0571(13) Uani 1 1 d . . .
H20A H -0.2790 -0.2757 -0.1945 0.069 Uiso 1 1 calc R . .
C21 C -0.4194(6) -0.4264(5) -0.2448(5) 0.0810(18) Uani 1 1 d . . .
H21A H -0.4481 -0.4143 -0.1849 0.097 Uiso 1 1 calc R . .
C22 C -0.4764(5) -0.5251(5) -0.3305(6) 0.084(2) Uani 1 1 d . . .
H22A H -0.5471 -0.5795 -0.3300 0.100 Uiso 1 1 calc R . .
C23 C -0.4305(6) -0.5444(5) -0.4160(5) 0.0797(18) Uani 1 1 d . . .
H23A H -0.4685 -0.6129 -0.4728 0.096 Uiso 1 1 calc R . .
C24 C -0.3279(5) -0.4631(4) -0.4194(4) 0.0575(13) Uani 1 1 d . . .
H24A H -0.2979 -0.4770 -0.4787 0.069 Uiso 1 1 calc R . .
C25 C -0.0942(4) -0.2929(3) -0.4538(3) 0.0385(10) Uani 1 1 d . . .
C26 C -0.1432(5) -0.2700(4) -0.5261(4) 0.0622(14) Uani 1 1 d . . .
H26A H -0.1993 -0.2368 -0.5126 0.075 Uiso 1 1 calc R . .
C27 C -0.1101(6) -0.2961(5) -0.6205(4) 0.0733(17) Uani 1 1 d . . .
H27A H -0.1444 -0.2810 -0.6699 0.088 Uiso 1 1 calc R . .
C28 C -0.0273(6) -0.3439(5) -0.6396(4) 0.0804(18) Uani 1 1 d . . .
H28A H -0.0031 -0.3594 -0.7015 0.096 Uiso 1 1 calc R . .
C29 C 0.0213(6) -0.3697(6) -0.5666(5) 0.090(2) Uani 1 1 d . . .
H29A H 0.0756 -0.4051 -0.5798 0.108 Uiso 1 1 calc R . .
C30 C -0.0127(5) -0.3419(5) -0.4761(4) 0.0656(15) Uani 1 1 d . . .
H30A H 0.0213 -0.3571 -0.4265 0.079 Uiso 1 1 calc R . .
C31 C -0.0254(4) -0.2608(3) -0.2494(3) 0.0391(10) Uani 1 1 d . . .
C32 C -0.0482(5) -0.3588(4) -0.2308(4) 0.0563(13) Uani 1 1 d . . .
H32A H -0.1217 -0.4190 -0.2592 0.068 Uiso 1 1 calc R . .
C33 C 0.0366(6) -0.3687(5) -0.1708(4) 0.0759(18) Uani 1 1 d . . .
H33A H 0.0194 -0.4338 -0.1575 0.091 Uiso 1 1 calc R . .
C34 C 0.1461(5) -0.2809(5) -0.1316(4) 0.0745(17) Uani 1 1 d . . .
H34A H 0.2043 -0.2869 -0.0923 0.089 Uiso 1 1 calc R . .
C35 C 0.1699(5) -0.1833(5) -0.1506(4) 0.0654(15) Uani 1 1 d . . .
H35A H 0.2445 -0.1245 -0.1243 0.078 Uiso 1 1 calc R . .
C36 C 0.0840(4) -0.1720(4) -0.2083(3) 0.0477(11) Uani 1 1 d . . .
H36A H 0.1002 -0.1054 -0.2190 0.057 Uiso 1 1 calc R . .
C37 C -0.0053(3) 0.0688(3) -0.1148(3) 0.0316(9) Uani 1 1 d . . .
C38 C 0.0797(3) 0.1509(3) -0.0145(3) 0.0372(9) Uani 1 1 d . . .
H38A H 0.0438 0.2022 0.0251 0.045 Uiso 1 1 calc R . .
H38B H 0.0901 0.1069 0.0226 0.045 Uiso 1 1 calc R . .
C39 C 0.2959(3) 0.1943(3) -0.0218(3) 0.0355(9) Uani 1 1 d . . .
C40 C 0.3159(4) 0.1147(4) 0.0076(4) 0.0493(11) Uani 1 1 d . . .
H40A H 0.2571 0.0671 0.0279 0.059 Uiso 1 1 calc R . .
C41 C 0.4258(5) 0.1087(5) 0.0058(5) 0.0767(18) Uani 1 1 d . . .
H41A H 0.4417 0.0567 0.0264 0.092 Uiso 1 1 calc R . .
C42 C 0.5130(5) 0.1768(5) -0.0253(5) 0.0766(17) Uani 1 1 d . . .
H42A H 0.5863 0.1699 -0.0252 0.092 Uiso 1 1 calc R . .
C43 C 0.4942(4) 0.2560(5) -0.0569(4) 0.0717(17) Uani 1 1 d . . .
H43A H 0.5526 0.2997 -0.0805 0.086 Uiso 1 1 calc R . .
C44 C 0.3837(4) 0.2684(4) -0.0522(3) 0.0469(11) Uani 1 1 d . . .
C45 C 0.3335(4) 0.3407(3) -0.0744(3) 0.0443(11) Uani 1 1 d . . .
C46 C 0.3763(6) 0.4289(4) -0.1033(4) 0.0699(16) Uani 1 1 d . . .
H46A H 0.4546 0.4541 -0.1114 0.084 Uiso 1 1 calc R . .
C47 C 0.3026(7) 0.4804(5) -0.1204(5) 0.087(2) Uani 1 1 d . . .
H47A H 0.3294 0.5379 -0.1439 0.105 Uiso 1 1 calc R . .
C48 C 0.1869(7) 0.4461(5) -0.1023(4) 0.082(2) Uani 1 1 d . . .
H48A H 0.1395 0.4847 -0.1105 0.099 Uiso 1 1 calc R . .
C49 C 0.1416(5) 0.3586(4) -0.0733(3) 0.0572(13) Uani 1 1 d . . .
H49A H 0.0637 0.3342 -0.0640 0.069 Uiso 1 1 calc R . .
C50 C 0.2177(4) 0.3076(3) -0.0583(3) 0.0431(11) Uani 1 1 d . . .
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'
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
O2 Cu1 P1 113.03(9) . . ?
O2 Cu1 O1 59.99(10) . . ?
P1 Cu1 O1 115.24(8) . . ?
O2 Cu1 P2 110.38(8) . . ?
P1 Cu1 P2 129.30(4) . . ?
O1 Cu1 P2 108.40(8) . . ?
O2 Cu1 C37 29.91(11) . . ?
P1 Cu1 C37 118.68(9) . . ?
O1 Cu1 C37 30.09(11) . . ?
P2 Cu1 C37 112.01(9) . . ?
C1 P1 C13 103.65(19) . . ?
C1 P1 C7 106.12(19) . . ?
C13 P1 C7 103.04(18) . . ?
C1 P1 Cu1 113.10(14) . . ?
C13 P1 Cu1 118.09(14) . . ?
C7 P1 Cu1 111.65(13) . . ?
C19 P2 C31 101.63(19) . . ?
C19 P2 C25 106.23(19) . . ?
C31 P2 C25 102.89(19) . . ?
C19 P2 Cu1 112.91(15) . . ?
C31 P2 Cu1 116.96(13) . . ?
C25 P2 Cu1 114.74(13) . . ?
C37 O1 Cu1 87.1(2) . . ?
C37 O2 Cu1 89.5(2) . . ?
C39 N1 C50 107.7(3) . . ?
C39 N1 C38 126.0(3) . . ?
C50 N1 C38 124.9(4) . . ?
C2 C1 C6 115.9(5) . . ?
C2 C1 P1 119.0(4) . . ?
C6 C1 P1 125.1(4) . . ?
C1 C2 C3 123.6(5) . . ?
C1 C2 H2A 118.2 . . ?
C3 C2 H2A 118.2 . . ?
C4 C3 C2 117.0(6) . . ?
C4 C3 H3A 121.5 . . ?
C2 C3 H3A 121.5 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C1 C6 C5 122.8(5) . . ?
C1 C6 H6A 118.6 . . ?
C5 C6 H6A 118.6 . . ?
C12 C7 C8 119.6(4) . . ?
C12 C7 P1 117.5(3) . . ?
C8 C7 P1 122.5(3) . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 119.2(5) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C12 C11 C10 120.6(5) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C7 120.5(4) . . ?
C11 C12 H12A 119.7 . . ?
C7 C12 H12A 119.7 . . ?
C18 C13 C14 119.4(4) . . ?
C18 C13 P1 118.3(3) . . ?
C14 C13 P1 122.3(3) . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C16 C15 C14 119.2(5) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C13 C18 C17 120.4(4) . . ?
C13 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C20 C19 C24 117.6(4) . . ?
C20 C19 P2 116.3(3) . . ?
C24 C19 P2 126.1(4) . . ?
C19 C20 C21 122.8(5) . . ?
C19 C20 H20A 118.6 . . ?
C21 C20 H20A 118.6 . . ?
C22 C21 C20 117.5(6) . . ?
C22 C21 H21A 121.2 . . ?
C20 C21 H21A 121.2 . . ?
C23 C22 C21 120.7(6) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 120.4(6) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C19 C24 C23 120.8(5) . . ?
C19 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C26 C25 C30 118.3(4) . . ?
C26 C25 P2 117.6(3) . . ?
C30 C25 P2 123.9(3) . . ?
C25 C26 C27 120.5(5) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C27 C28 C29 120.1(5) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C30 C29 C28 118.2(6) . . ?
C30 C29 H29A 120.9 . . ?
C28 C29 H29A 120.9 . . ?
C29 C30 C25 123.2(5) . . ?
C29 C30 H30A 118.4 . . ?
C25 C30 H30A 118.4 . . ?
C36 C31 C32 119.4(4) . . ?
C36 C31 P2 118.4(3) . . ?
C32 C31 P2 122.2(3) . . ?
C33 C32 C31 121.4(5) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C34 C33 C32 119.0(5) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C36 121.1(5) . . ?
C34 C35 H35A 119.4 . . ?
C36 C35 H35A 119.4 . . ?
C31 C36 C35 119.2(4) . . ?
C31 C36 H36A 120.4 . . ?
C35 C36 H36A 120.4 . . ?
O2 C37 O1 123.4(4) . . ?
O2 C37 C38 116.1(3) . . ?
O1 C37 C38 120.6(4) . . ?
O2 C37 Cu1 60.61(19) . . ?
O1 C37 Cu1 62.8(2) . . ?
C38 C37 Cu1 176.2(3) . . ?
N1 C38 C37 114.6(3) . . ?
N1 C38 H38A 108.6 . . ?
C37 C38 H38A 108.6 . . ?
N1 C38 H38B 108.6 . . ?
C37 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
N1 C39 C40 128.5(4) . . ?
N1 C39 C44 108.9(4) . . ?
C40 C39 C44 122.6(4) . . ?
C41 C40 C39 117.3(5) . . ?
C41 C40 H40A 121.3 . . ?
C39 C40 H40A 121.3 . . ?
C42 C41 C40 122.3(5) . . ?
C42 C41 H41A 118.9 . . ?
C40 C41 H41A 118.9 . . ?
C41 C42 C43 121.3(5) . . ?
C41 C42 H42A 119.3 . . ?
C43 C42 H42A 119.3 . . ?
C42 C43 C44 118.2(5) . . ?
C42 C43 H43A 120.9 . . ?
C44 C43 H43A 120.9 . . ?
C39 C44 C43 118.1(5) . . ?
C39 C44 C45 107.3(4) . . ?
C43 C44 C45 134.6(5) . . ?
C46 C45 C50 119.6(5) . . ?
C46 C45 C44 133.8(5) . . ?
C50 C45 C44 106.7(4) . . ?
C45 C46 C47 119.2(6) . . ?
C45 C46 H46A 120.4 . . ?
C47 C46 H46A 120.4 . . ?
C46 C47 C48 119.9(5) . . ?
C46 C47 H47A 120.1 . . ?
C48 C47 H47A 120.1 . . ?
C49 C48 C47 122.3(6) . . ?
C49 C48 H48A 118.9 . . ?
C47 C48 H48A 118.9 . . ?
C48 C49 C50 116.2(6) . . ?
C48 C49 H49A 121.9 . . ?
C50 C49 H49A 121.9 . . ?
C49 C50 C45 122.7(4) . . ?
C49 C50 N1 127.9(5) . . ?
C45 C50 N1 109.4(4) . . ?
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 O2 2.189(3) . ?
Cu1 P1 2.2317(11) . ?
Cu1 O1 2.237(3) . ?
Cu1 P2 2.2492(11) . ?
Cu1 C37 2.512(4) . ?
P1 C1 1.823(5) . ?
P1 C13 1.837(4) . ?
P1 C7 1.845(4) . ?
P2 C19 1.812(4) . ?
P2 C31 1.826(4) . ?
P2 C25 1.840(4) . ?
O1 C37 1.261(4) . ?
O2 C37 1.253(4) . ?
N1 C39 1.380(5) . ?
N1 C50 1.411(5) . ?
N1 C38 1.450(5) . ?
C1 C2 1.356(7) . ?
C1 C6 1.361(7) . ?
C2 C3 1.385(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.379(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.332(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.367(8) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.369(6) . ?
C7 C8 1.390(6) . ?
C8 C9 1.380(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.370(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.377(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.364(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.383(6) . ?
C13 C14 1.402(6) . ?
C14 C15 1.388(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.382(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.383(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.383(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.362(6) . ?
C19 C24 1.376(6) . ?
C20 C21 1.400(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.372(9) . ?
C21 H21A 0.9300 . ?
C22 C23 1.358(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.379(7) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.360(6) . ?
C25 C30 1.363(6) . ?
C26 C27 1.396(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.362(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.391(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.352(7) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C36 1.379(6) . ?
C31 C32 1.391(6) . ?
C32 C33 1.390(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.373(8) . ?
C33 H33A 0.9300 . ?
C34 C35 1.389(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.391(6) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.520(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.381(6) . ?
C39 C44 1.413(6) . ?
C40 C41 1.373(7) . ?
C40 H40A 0.9300 . ?
C41 C42 1.370(8) . ?
C41 H41A 0.9300 . ?
C42 C43 1.389(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.415(7) . ?
C43 H43A 0.9300 . ?
C44 C45 1.435(7) . ?
C45 C46 1.359(6) . ?
C45 C50 1.392(6) . ?
C46 C47 1.372(9) . ?
C46 H46A 0.9300 . ?
C47 C48 1.402(9) . ?
C47 H47A 0.9300 . ?
C48 C49 1.355(7) . ?
C48 H48A 0.9300 . ?
C49 C50 1.382(6) . ?
C49 H49A 0.9300 . ?
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
O2 Cu1 P1 C1 -82.43(17) . . . . ?
O1 Cu1 P1 C1 -148.82(17) . . . . ?
P2 Cu1 P1 C1 64.38(16) . . . . ?
C37 Cu1 P1 C1 -115.17(18) . . . . ?
O2 Cu1 P1 C13 38.80(18) . . . . ?
O1 Cu1 P1 C13 -27.59(17) . . . . ?
P2 Cu1 P1 C13 -174.39(15) . . . . ?
C37 Cu1 P1 C13 6.06(19) . . . . ?
O2 Cu1 P1 C7 157.96(16) . . . . ?
O1 Cu1 P1 C7 91.56(16) . . . . ?
P2 Cu1 P1 C7 -55.23(16) . . . . ?
C37 Cu1 P1 C7 125.21(18) . . . . ?
O2 Cu1 P2 C19 88.18(17) . . . . ?
P1 Cu1 P2 C19 -59.32(16) . . . . ?
O1 Cu1 P2 C19 152.15(17) . . . . ?
C37 Cu1 P2 C19 120.26(18) . . . . ?
O2 Cu1 P2 C31 -29.24(18) . . . . ?
P1 Cu1 P2 C31 -176.73(16) . . . . ?
O1 Cu1 P2 C31 34.74(18) . . . . ?
C37 Cu1 P2 C31 2.85(19) . . . . ?
O2 Cu1 P2 C25 -149.90(17) . . . . ?
P1 Cu1 P2 C25 62.61(17) . . . . ?
O1 Cu1 P2 C25 -85.92(17) . . . . ?
C37 Cu1 P2 C25 -117.81(18) . . . . ?
O2 Cu1 O1 C37 1.0(2) . . . . ?
P1 Cu1 O1 C37 104.2(2) . . . . ?
P2 Cu1 O1 C37 -102.3(2) . . . . ?
P1 Cu1 O2 C37 -107.9(2) . . . . ?
O1 Cu1 O2 C37 -1.1(2) . . . . ?
P2 Cu1 O2 C37 99.0(2) . . . . ?
C13 P1 C1 C2 -140.5(4) . . . . ?
C7 P1 C1 C2 111.4(4) . . . . ?
Cu1 P1 C1 C2 -11.4(5) . . . . ?
C13 P1 C1 C6 42.5(5) . . . . ?
C7 P1 C1 C6 -65.7(5) . . . . ?
Cu1 P1 C1 C6 171.6(5) . . . . ?
C6 C1 C2 C3 -2.3(10) . . . . ?
P1 C1 C2 C3 -179.6(6) . . . . ?
C1 C2 C3 C4 3.6(12) . . . . ?
C2 C3 C4 C5 -1.9(12) . . . . ?
C3 C4 C5 C6 -1.0(12) . . . . ?
C2 C1 C6 C5 -0.8(10) . . . . ?
P1 C1 C6 C5 176.2(5) . . . . ?
C4 C5 C6 C1 2.5(12) . . . . ?
C1 P1 C7 C12 176.4(3) . . . . ?
C13 P1 C7 C12 67.8(4) . . . . ?
Cu1 P1 C7 C12 -59.9(4) . . . . ?
C1 P1 C7 C8 -10.8(4) . . . . ?
C13 P1 C7 C8 -119.4(4) . . . . ?
Cu1 P1 C7 C8 112.9(3) . . . . ?
C12 C7 C8 C9 -0.4(6) . . . . ?
P1 C7 C8 C9 -173.0(4) . . . . ?
C7 C8 C9 C10 -0.3(7) . . . . ?
C8 C9 C10 C11 1.0(8) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
C10 C11 C12 C7 0.3(8) . . . . ?
C8 C7 C12 C11 0.4(7) . . . . ?
P1 C7 C12 C11 173.4(4) . . . . ?
C1 P1 C13 C18 94.9(4) . . . . ?
C7 P1 C13 C18 -154.6(4) . . . . ?
Cu1 P1 C13 C18 -31.0(4) . . . . ?
C1 P1 C13 C14 -83.0(4) . . . . ?
C7 P1 C13 C14 27.5(4) . . . . ?
Cu1 P1 C13 C14 151.1(3) . . . . ?
C18 C13 C14 C15 -1.6(7) . . . . ?
P1 C13 C14 C15 176.3(4) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
C15 C16 C17 C18 -1.6(8) . . . . ?
C14 C13 C18 C17 0.6(7) . . . . ?
P1 C13 C18 C17 -177.4(4) . . . . ?
C16 C17 C18 C13 1.0(8) . . . . ?
C31 P2 C19 C20 73.4(4) . . . . ?
C25 P2 C19 C20 -179.3(4) . . . . ?
Cu1 P2 C19 C20 -52.7(4) . . . . ?
C31 P2 C19 C24 -107.2(4) . . . . ?
C25 P2 C19 C24 0.1(5) . . . . ?
Cu1 P2 C19 C24 126.7(4) . . . . ?
C24 C19 C20 C21 1.3(8) . . . . ?
P2 C19 C20 C21 -179.2(4) . . . . ?
C19 C20 C21 C22 -2.8(9) . . . . ?
C20 C21 C22 C23 3.3(9) . . . . ?
C21 C22 C23 C24 -2.3(10) . . . . ?
C20 C19 C24 C23 -0.2(7) . . . . ?
P2 C19 C24 C23 -179.6(4) . . . . ?
C22 C23 C24 C19 0.7(9) . . . . ?
C19 P2 C25 C26 87.0(4) . . . . ?
C31 P2 C25 C26 -166.7(4) . . . . ?
Cu1 P2 C25 C26 -38.5(4) . . . . ?
C19 P2 C25 C30 -97.4(4) . . . . ?
C31 P2 C25 C30 9.0(5) . . . . ?
Cu1 P2 C25 C30 137.1(4) . . . . ?
C30 C25 C26 C27 -0.2(7) . . . . ?
P2 C25 C26 C27 175.7(4) . . . . ?
C25 C26 C27 C28 -0.6(9) . . . . ?
C26 C27 C28 C29 1.9(10) . . . . ?
C27 C28 C29 C30 -2.5(10) . . . . ?
C28 C29 C30 C25 1.8(10) . . . . ?
C26 C25 C30 C29 -0.5(8) . . . . ?
P2 C25 C30 C29 -176.1(5) . . . . ?
C19 P2 C31 C36 -165.9(3) . . . . ?
C25 P2 C31 C36 84.2(4) . . . . ?
Cu1 P2 C31 C36 -42.5(4) . . . . ?
C19 P2 C31 C32 15.2(4) . . . . ?
C25 P2 C31 C32 -94.7(4) . . . . ?
Cu1 P2 C31 C32 138.6(3) . . . . ?
C36 C31 C32 C33 0.7(7) . . . . ?
P2 C31 C32 C33 179.5(4) . . . . ?
C31 C32 C33 C34 -1.8(8) . . . . ?
C32 C33 C34 C35 1.2(9) . . . . ?
C33 C34 C35 C36 0.6(8) . . . . ?
C32 C31 C36 C35 1.1(7) . . . . ?
P2 C31 C36 C35 -177.8(4) . . . . ?
C34 C35 C36 C31 -1.8(7) . . . . ?
Cu1 O2 C37 O1 1.9(4) . . . . ?
Cu1 O2 C37 C38 -177.9(3) . . . . ?
Cu1 O1 C37 O2 -1.9(4) . . . . ?
Cu1 O1 C37 C38 178.0(3) . . . . ?
P1 Cu1 C37 O2 86.7(2) . . . . ?
O1 Cu1 C37 O2 178.2(4) . . . . ?
P2 Cu1 C37 O2 -92.9(2) . . . . ?
O2 Cu1 C37 O1 -178.2(4) . . . . ?
P1 Cu1 C37 O1 -91.4(2) . . . . ?
P2 Cu1 C37 O1 88.9(2) . . . . ?
O2 Cu1 C37 C38 29(4) . . . . ?
P1 Cu1 C37 C38 116(4) . . . . ?
O1 Cu1 C37 C38 -153(4) . . . . ?
P2 Cu1 C37 C38 -64(4) . . . . ?
C39 N1 C38 C37 -96.0(4) . . . . ?
C50 N1 C38 C37 69.2(5) . . . . ?
O2 C37 C38 N1 -178.8(3) . . . . ?
O1 C37 C38 N1 1.3(5) . . . . ?
Cu1 C37 C38 N1 153(4) . . . . ?
C50 N1 C39 C40 179.3(4) . . . . ?
C38 N1 C39 C40 -13.4(7) . . . . ?
C50 N1 C39 C44 1.6(4) . . . . ?
C38 N1 C39 C44 168.9(3) . . . . ?
N1 C39 C40 C41 -177.9(5) . . . . ?
C44 C39 C40 C41 -0.5(7) . . . . ?
C39 C40 C41 C42 -1.0(8) . . . . ?
C40 C41 C42 C43 0.0(10) . . . . ?
C41 C42 C43 C44 2.6(9) . . . . ?
N1 C39 C44 C43 -179.1(4) . . . . ?
C40 C39 C44 C43 3.1(6) . . . . ?
N1 C39 C44 C45 -0.6(5) . . . . ?
C40 C39 C44 C45 -178.4(4) . . . . ?
C42 C43 C44 C39 -4.0(7) . . . . ?
C42 C43 C44 C45 177.9(5) . . . . ?
C39 C44 C45 C46 177.6(5) . . . . ?
C43 C44 C45 C46 -4.2(9) . . . . ?
C39 C44 C45 C50 -0.7(4) . . . . ?
C43 C44 C45 C50 177.5(5) . . . . ?
C50 C45 C46 C47 -2.9(7) . . . . ?
C44 C45 C46 C47 179.0(5) . . . . ?
C45 C46 C47 C48 3.7(9) . . . . ?
C46 C47 C48 C49 -3.7(9) . . . . ?
C47 C48 C49 C50 2.6(8) . . . . ?
C48 C49 C50 C45 -1.8(7) . . . . ?
C48 C49 C50 N1 176.8(4) . . . . ?
C46 C45 C50 C49 2.0(7) . . . . ?
C44 C45 C50 C49 -179.4(4) . . . . ?
C46 C45 C50 N1 -176.9(4) . . . . ?
C44 C45 C50 N1 1.8(4) . . . . ?
C39 N1 C50 C49 179.1(4) . . . . ?
C38 N1 C50 C49 11.6(6) . . . . ?
C39 N1 C50 C45 -2.1(4) . . . . ?
C38 N1 C50 C45 -169.6(3) . . . . ?
