#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:39:30 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/00/7250005.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_7250005
loop_
_publ_author_name
'Mou, Wen-Long'
'Fan, Si-Jie'
'Wang, Ying-Long'
'Wang, Guo'
'Hu, Fu-Zhen'
'Guo, Gui-Xiong'
'Han, Hong-Liang'
'Xin, Xiu-Lan'
'Liu, Jian-Ming'
'Yang, Yu-Ping'
'Li, Zhong-Feng'
'Jin, Qiong-Hua'
_publ_section_title
;
 Synthesis, characterization, and green to orange luminescence properties
 of copper(i) complexes with 3-bdppmapy ligand-containing phenanthroline
 and its derivatives
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2086
_journal_page_last               2100
_journal_paper_doi               10.1039/D4CE01324G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C43 H36 Cu N4 P2, I'
_chemical_formula_sum            'C43 H36 Cu I N4 P2'
_chemical_formula_weight         861.190
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2024-09-03
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-21 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.485(2)
_cell_angle_beta                 104.934(3)
_cell_angle_gamma                91.579(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5100(11)
_cell_length_b                   12.7210(13)
_cell_length_c                   14.1767(12)
_cell_measurement_reflns_used    3918
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.815
_cell_measurement_theta_min      3.065
_cell_volume                     2004.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9825
_diffrn_measured_fraction_theta_max 0.9825
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.9825
_diffrn_reflns_Laue_measured_fraction_max 0.9825
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10161
_diffrn_reflns_point_group_measured_fraction_full 0.9825
_diffrn_reflns_point_group_measured_fraction_max 0.9825
_diffrn_reflns_theta_full        25.0153
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.5920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868.746
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.1068
_refine_diff_density_min         -2.2409
_refine_diff_density_rms         0.1549
_refine_ls_d_res_high            0.8404
_refine_ls_d_res_low             9.9830
_refine_ls_goodness_of_fit_ref   0.9438
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9438
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1320P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1884
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4838
_reflns_number_total             6958
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce01324g2.cif
_cod_data_source_block           220626c
_cod_depositor_comments
'Adding full bibliography for 7250002--7250009.cif.'
_cod_database_code               7250005
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C40(H40), C41(H41), C42(H42), C43(H43),
  C44(H44)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Cu1 Cu 0.18567(6) 0.27197(6) 0.18731(5) 0.0415(2) Uani 1.000000 .
I1 I 0.68171(4) 0.30508(4) 0.25869(3) 0.0597(2) Uani 1.000000 .
P1 P 0.23642(14) 0.10188(12) 0.20501(11) 0.0420(4) Uani 1.000000 .
P2 P 0.26615(14) 0.34926(12) 0.33475(10) 0.0397(4) Uani 1.000000 .
N1 N 0.3739(5) 0.1549(4) 0.3905(3) 0.0443(12) Uani 1.000000 .
N2 N 0.0234(4) 0.3012(4) 0.0873(4) 0.0426(11) Uani 1.000000 .
N3 N 0.2538(4) 0.3323(4) 0.0741(3) 0.0437(12) Uani 1.000000 .
C1 C 0.3851(5) 0.1017(5) 0.3012(4) 0.0480(15) Uani 1.000000 .
H1a H 0.4089(5) 0.0298(5) 0.3156(4) 0.0576(18) Uiso 1.000000 R
H1b H 0.4467(5) 0.1375(5) 0.2768(4) 0.0576(18) Uiso 1.000000 R
C2 C 0.3999(5) 0.2686(4) 0.3958(4) 0.0416(13) Uani 1.000000 .
H2a H 0.4647(5) 0.2836(4) 0.3653(4) 0.0499(16) Uiso 1.000000 R
H2b H 0.4275(5) 0.2903(4) 0.4639(4) 0.0499(16) Uiso 1.000000 R
C3 C 0.3539(5) 0.0966(5) 0.4690(4) 0.0432(14) Uani 1.000000 .
C4 C 0.3471(7) 0.1455(6) 0.5555(5) 0.0585(17) Uani 1.000000 .
H4 H 0.3540(7) 0.2186(6) 0.5594(5) 0.070(2) Uiso 1.000000 R
C5 C 0.3314(7) 0.0936(6) 0.6338(5) 0.0573(18) Uani 1.000000 .
H5 H 0.3286(7) 0.1302(6) 0.6902(5) 0.069(2) Uiso 1.000000 R
C6 C 0.3198(7) -0.0099(7) 0.6295(5) 0.065(2) Uani 1.000000 .
H6 H 0.3099(7) -0.0454(7) 0.6841(5) 0.078(2) Uiso 1.000000 R
N7 N 0.3220(7) -0.0687(6) 0.5455(6) 0.087(2) Uani 1.000000 .
C8 C 0.3403(6) -0.0134(5) 0.4649(5) 0.0586(18) Uani 1.000000 .
H8 H 0.3435(6) -0.0499(5) 0.4086(5) 0.070(2) Uiso 1.000000 R
C9 C 0.1361(6) 0.0123(5) 0.2496(4) 0.0461(14) Uani 1.000000 .
C10 C 0.0719(6) 0.0547(6) 0.3120(5) 0.0539(16) Uani 1.000000 .
H10 H 0.0810(6) 0.1260(6) 0.3279(5) 0.0647(19) Uiso 1.000000 R
C11 C -0.0046(7) -0.0075(7) 0.3504(6) 0.073(2) Uani 1.000000 .
H11 H -0.0453(7) 0.0223(7) 0.3923(6) 0.087(3) Uiso 1.000000 R
C12 C -0.0212(8) -0.1145(7) 0.3268(7) 0.083(2) Uani 1.000000 .
H12 H -0.0727(8) -0.1564(7) 0.3524(7) 0.100(3) Uiso 1.000000 R
C13 C 0.0409(8) -0.1575(6) 0.2642(7) 0.085(3) Uani 1.000000 .
H13 H 0.0300(8) -0.2287(6) 0.2476(7) 0.103(3) Uiso 1.000000 R
C14 C 0.1200(7) -0.0950(5) 0.2255(6) 0.0646(19) Uani 1.000000 .
H14 H 0.1613(7) -0.1249(5) 0.1841(6) 0.077(2) Uiso 1.000000 R
C15 C 0.2679(7) 0.0324(5) 0.1006(4) 0.0520(16) Uani 1.000000 .
C16 C 0.3665(7) -0.0299(6) 0.1058(6) 0.071(2) Uani 1.000000 .
H16 H 0.4220(7) -0.0399(6) 0.1654(6) 0.086(3) Uiso 1.000000 R
C17 C 0.3815(9) -0.0773(7) 0.0212(8) 0.089(3) Uani 1.000000 .
H17 H 0.4479(9) -0.1185(7) 0.0245(8) 0.107(3) Uiso 1.000000 R
C18 C 0.3005(12) -0.0644(8) -0.0668(8) 0.099(3) Uani 1.000000 .
H18 H 0.3115(12) -0.0977(8) -0.1223(8) 0.119(4) Uiso 1.000000 R
C19 C 0.2044(12) -0.0034(9) -0.0736(7) 0.109(4) Uani 1.000000 .
H19 H 0.1503(12) 0.0060(9) -0.1339(7) 0.131(4) Uiso 1.000000 R
C20 C 0.1861(9) 0.0462(7) 0.0106(6) 0.084(3) Uani 1.000000 .
H20 H 0.1198(9) 0.0878(7) 0.0060(6) 0.101(3) Uiso 1.000000 R
C21 C 0.3344(5) 0.4829(4) 0.3344(4) 0.0409(13) Uani 1.000000 .
C22 C 0.4254(6) 0.5012(5) 0.2894(5) 0.0542(16) Uani 1.000000 .
H22 H 0.4600(6) 0.4438(5) 0.2675(5) 0.0651(19) Uiso 1.000000 R
C23 C 0.4678(7) 0.6011(6) 0.2753(6) 0.065(2) Uani 1.000000 .
H23 H 0.5305(7) 0.6101(6) 0.2455(6) 0.078(2) Uiso 1.000000 R
C24 C 0.4155(8) 0.6880(6) 0.3062(6) 0.078(2) Uani 1.000000 .
H24 H 0.4417(8) 0.7558(6) 0.2959(6) 0.093(3) Uiso 1.000000 R
C25 C 0.3237(8) 0.6725(6) 0.3525(6) 0.077(2) Uani 1.000000 .
H25 H 0.2884(8) 0.7302(6) 0.3734(6) 0.093(3) Uiso 1.000000 R
C26 C 0.2842(6) 0.5712(5) 0.3680(5) 0.0583(18) Uani 1.000000 .
H26 H 0.2243(6) 0.5617(5) 0.4006(5) 0.070(2) Uiso 1.000000 R
C27 C 0.1800(5) 0.3610(5) 0.4273(4) 0.0438(14) Uani 1.000000 .
C28 C 0.0569(6) 0.3343(5) 0.4016(5) 0.0482(15) Uani 1.000000 .
H28 H 0.0198(6) 0.3121(5) 0.3381(5) 0.0578(18) Uiso 1.000000 R
C29 C -0.0108(7) 0.3406(6) 0.4697(6) 0.0641(19) Uani 1.000000 .
H29 H -0.0926(7) 0.3233(6) 0.4523(6) 0.077(2) Uiso 1.000000 R
C30 C 0.0473(7) 0.3738(6) 0.5656(6) 0.069(2) Uani 1.000000 .
H30 H 0.0043(7) 0.3756(6) 0.6127(6) 0.083(2) Uiso 1.000000 R
C31 C 0.1674(7) 0.4036(6) 0.5901(5) 0.067(2) Uani 1.000000 .
H31 H 0.2043(7) 0.4284(6) 0.6529(5) 0.080(2) Uiso 1.000000 R
C32 C 0.2333(6) 0.3967(6) 0.5212(5) 0.0560(17) Uani 1.000000 .
H32 H 0.3145(6) 0.4163(6) 0.5384(5) 0.067(2) Uiso 1.000000 R
C33 C -0.0896(6) 0.2837(5) 0.0923(5) 0.0545(16) Uani 1.000000 .
H33 H -0.1029(6) 0.2513(5) 0.1473(5) 0.065(2) Uiso 1.000000 R
C34 C -0.1892(6) 0.3122(6) 0.0178(6) 0.066(2) Uani 1.000000 .
H34 H -0.2666(6) 0.2966(6) 0.0232(6) 0.079(2) Uiso 1.000000 R
C35 C -0.1730(7) 0.3625(6) -0.0618(6) 0.069(2) Uani 1.000000 .
H35 H -0.2390(7) 0.3831(6) -0.1104(6) 0.082(3) Uiso 1.000000 R
C36 C -0.0540(6) 0.3837(5) -0.0708(4) 0.0536(17) Uani 1.000000 .
C37 C 0.0408(6) 0.3495(4) 0.0059(4) 0.0423(14) Uani 1.000000 .
C38 C 0.1634(6) 0.3665(4) -0.0011(4) 0.0419(13) Uani 1.000000 .
C39 C 0.1872(7) 0.4173(5) -0.0833(4) 0.0537(17) Uani 1.000000 .
C40 C 0.3084(8) 0.4302(6) -0.0866(6) 0.067(2) Uani 1.000000 .
H40 H 0.3279(8) 0.4652(6) -0.1381(6) 0.080(2) Uiso 1.000000 R
C41 C 0.3968(8) 0.3903(7) -0.0129(6) 0.073(2) Uani 1.000000 .
H41 H 0.4767(8) 0.3948(7) -0.0155(6) 0.088(3) Uiso 1.000000 R
C42 C 0.3665(6) 0.3427(6) 0.0663(5) 0.0577(17) Uani 1.000000 .
H42 H 0.4280(6) 0.3171(6) 0.1160(5) 0.069(2) Uiso 1.000000 R
C43 C -0.0275(8) 0.4381(5) -0.1523(5) 0.068(2) Uani 1.000000 .
H43 H -0.0903(8) 0.4621(5) -0.2020(5) 0.081(3) Uiso 1.000000 R
C44 C 0.0886(9) 0.4550(6) -0.1575(5) 0.066(2) Uani 1.000000 .
H44 H 0.1037(9) 0.4914(6) -0.2100(5) 0.080(3) Uiso 1.000000 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_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cu 0.32831 1.27084 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
I -0.43777 1.82087 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
P2 Cu1 P1 105.47(6) . . ?
N2 Cu1 P1 116.09(14) . . ?
N2 Cu1 P2 128.67(14) . . ?
N3 Cu1 P1 107.30(14) . . ?
N3 Cu1 P2 114.29(14) . . ?
N3 Cu1 N2 81.39(19) . . ?
C1 P1 Cu1 105.7(2) . . ?
C9 P1 Cu1 117.3(2) . . ?
C9 P1 C1 105.3(3) . . ?
C15 P1 Cu1 118.3(2) . . ?
C15 P1 C1 103.6(3) . . ?
C15 P1 C9 105.0(3) . . ?
C2 P2 Cu1 106.09(19) . . ?
C21 P2 Cu1 116.53(19) . . ?
C21 P2 C2 102.8(3) . . ?
C27 P2 Cu1 121.85(19) . . ?
C27 P2 C2 104.4(3) . . ?
C27 P2 C21 103.1(3) . . ?
C2 N1 C1 115.4(5) . . ?
C3 N1 C1 120.7(5) . . ?
C3 N1 C2 123.5(5) . . ?
C33 N2 Cu1 130.7(4) . . ?
C37 N2 Cu1 111.6(4) . . ?
C37 N2 C33 117.7(5) . . ?
C38 N3 Cu1 111.2(4) . . ?
C42 N3 Cu1 130.8(4) . . ?
C42 N3 C38 118.0(5) . . ?
N1 C1 P1 110.0(4) . . ?
H1a C1 P1 109.7(2) . . ?
H1a C1 N1 109.7(3) . . ?
H1b C1 P1 109.7(2) . . ?
H1b C1 N1 109.7(3) . . ?
H1b C1 H1a 108.2 . . ?
N1 C2 P2 113.7(4) . . ?
H2a C2 P2 108.81(19) . . ?
H2a C2 N1 108.8(3) . . ?
H2b C2 P2 108.81(18) . . ?
H2b C2 N1 108.8(3) . . ?
H2b C2 H2a 107.7 . . ?
C4 C3 N1 121.4(6) . . ?
C8 C3 N1 122.2(6) . . ?
C8 C3 C4 116.4(6) . . ?
H4 C4 C3 118.0(4) . . ?
C5 C4 C3 124.0(7) . . ?
C5 C4 H4 118.0(4) . . ?
H5 C5 C4 120.4(4) . . ?
C6 C5 C4 119.2(7) . . ?
C6 C5 H5 120.4(4) . . ?
H6 C6 C5 118.7(4) . . ?
N7 C6 C5 122.6(7) . . ?
N7 C6 H6 118.7(4) . . ?
C8 N7 C6 117.5(7) . . ?
N7 C8 C3 120.4(7) . . ?
H8 C8 C3 119.8(4) . . ?
H8 C8 N7 119.8(4) . . ?
C10 C9 P1 117.4(5) . . ?
C14 C9 P1 124.1(5) . . ?
C14 C9 C10 118.5(6) . . ?
H10 C10 C9 119.3(4) . . ?
C11 C10 C9 121.4(7) . . ?
C11 C10 H10 119.3(5) . . ?
H11 C11 C10 119.8(5) . . ?
C12 C11 C10 120.5(8) . . ?
C12 C11 H11 119.8(5) . . ?
H12 C12 C11 120.6(5) . . ?
C13 C12 C11 118.8(8) . . ?
C13 C12 H12 120.6(5) . . ?
H13 C13 C12 119.5(5) . . ?
C14 C13 C12 121.1(8) . . ?
C14 C13 H13 119.5(5) . . ?
C13 C14 C9 119.8(7) . . ?
H14 C14 C9 120.1(4) . . ?
H14 C14 C13 120.1(5) . . ?
C16 C15 P1 124.8(5) . . ?
C20 C15 P1 116.0(6) . . ?
C20 C15 C16 119.2(7) . . ?
H16 C16 C15 120.3(4) . . ?
C17 C16 C15 119.4(8) . . ?
C17 C16 H16 120.3(6) . . ?
H17 C17 C16 119.4(6) . . ?
C18 C17 C16 121.2(9) . . ?
C18 C17 H17 119.4(6) . . ?
H18 C18 C17 119.8(6) . . ?
C19 C18 C17 120.4(9) . . ?
C19 C18 H18 119.8(6) . . ?
H19 C19 C18 119.9(6) . . ?
C20 C19 C18 120.2(10) . . ?
C20 C19 H19 119.9(7) . . ?
C19 C20 C15 119.6(9) . . ?
H20 C20 C15 120.2(5) . . ?
H20 C20 C19 120.2(7) . . ?
C22 C21 P2 120.9(5) . . ?
C26 C21 P2 121.1(5) . . ?
C26 C21 C22 117.4(6) . . ?
H22 C22 C21 118.5(4) . . ?
C23 C22 C21 123.0(7) . . ?
C23 C22 H22 118.5(5) . . ?
H23 C23 C22 120.4(5) . . ?
C24 C23 C22 119.2(8) . . ?
C24 C23 H23 120.4(5) . . ?
H24 C24 C23 120.3(5) . . ?
C25 C24 C23 119.3(7) . . ?
C25 C24 H24 120.3(5) . . ?
H25 C25 C24 119.8(5) . . ?
C26 C25 C24 120.5(7) . . ?
C26 C25 H25 119.8(5) . . ?
C25 C26 C21 120.5(7) . . ?
H26 C26 C21 119.8(4) . . ?
H26 C26 C25 119.8(5) . . ?
C28 C27 P2 119.3(5) . . ?
C32 C27 P2 121.8(5) . . ?
C32 C27 C28 118.9(6) . . ?
H28 C28 C27 119.5(4) . . ?
C29 C28 C27 121.0(6) . . ?
C29 C28 H28 119.5(4) . . ?
H29 C29 C28 120.7(4) . . ?
C30 C29 C28 118.5(7) . . ?
C30 C29 H29 120.7(4) . . ?
H30 C30 C29 119.7(4) . . ?
C31 C30 C29 120.6(7) . . ?
C31 C30 H30 119.7(4) . . ?
H31 C31 C30 120.0(4) . . ?
C32 C31 C30 119.9(7) . . ?
C32 C31 H31 120.0(4) . . ?
C31 C32 C27 121.0(7) . . ?
H32 C32 C27 119.5(4) . . ?
H32 C32 C31 119.5(4) . . ?
H33 C33 N2 118.7(4) . . ?
C34 C33 N2 122.6(7) . . ?
C34 C33 H33 118.7(5) . . ?
H34 C34 C33 119.9(5) . . ?
C35 C34 C33 120.2(7) . . ?
C35 C34 H34 119.9(4) . . ?
H35 C35 C34 120.2(4) . . ?
C36 C35 C34 119.6(6) . . ?
C36 C35 H35 120.2(4) . . ?
C37 C36 C35 116.4(6) . . ?
C43 C36 C35 123.7(6) . . ?
C43 C36 C37 119.8(7) . . ?
C36 C37 N2 123.4(6) . . ?
C38 C37 N2 118.0(5) . . ?
C38 C37 C36 118.6(6) . . ?
C37 C38 N3 117.5(5) . . ?
C39 C38 N3 121.9(6) . . ?
C39 C38 C37 120.6(6) . . ?
C40 C39 C38 117.9(6) . . ?
C44 C39 C38 119.0(7) . . ?
C44 C39 C40 123.1(7) . . ?
H40 C40 C39 120.5(4) . . ?
C41 C40 C39 119.0(7) . . ?
C41 C40 H40 120.5(4) . . ?
H41 C41 C40 120.1(4) . . ?
C42 C41 C40 119.7(7) . . ?
C42 C41 H41 120.1(5) . . ?
C41 C42 N3 123.3(7) . . ?
H42 C42 N3 118.3(4) . . ?
H42 C42 C41 118.3(5) . . ?
H43 C43 C36 119.5(4) . . ?
C44 C43 C36 121.1(6) . . ?
C44 C43 H43 119.5(4) . . ?
C43 C44 C39 120.9(6) . . ?
H44 C44 C39 119.6(5) . . ?
H44 C44 C43 119.6(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 P1 2.2558(17) . ?
Cu1 P2 2.2608(16) . ?
Cu1 N2 2.078(5) . ?
Cu1 N3 2.101(5) . ?
P1 C1 1.893(6) . ?
P1 C9 1.829(6) . ?
P1 C15 1.837(7) . ?
P2 C2 1.894(6) . ?
P2 C21 1.854(6) . ?
P2 C27 1.844(6) . ?
N1 C1 1.467(8) . ?
N1 C2 1.467(7) . ?
N1 C3 1.406(7) . ?
N2 C33 1.333(8) . ?
N2 C37 1.369(7) . ?
N3 C38 1.368(7) . ?
N3 C42 1.333(8) . ?
C1 H1a 0.9700 . ?
C1 H1b 0.9700 . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C3 C4 1.391(9) . ?
C3 C8 1.403(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.346(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.319(10) . ?
C6 H6 0.9300 . ?
C6 N7 1.406(11) . ?
N7 C8 1.405(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.403(9) . ?
C9 C14 1.400(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.409(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(10) . ?
C15 C20 1.393(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.352(15) . ?
C19 H19 0.9300 . ?
C19 C20 1.411(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(9) . ?
C21 C26 1.411(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.401(8) . ?
C27 C32 1.381(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.391(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.406(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.402(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.354(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.426(11) . ?
C36 C37 1.409(8) . ?
C36 C43 1.446(10) . ?
C37 C38 1.451(9) . ?
C38 C39 1.421(8) . ?
C39 C40 1.413(11) . ?
C39 C44 1.430(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.369(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(10) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.368(11) . ?
C44 H44 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
Cu1 N2 C33 C34 177.8(6) . . . . ?
Cu1 N2 C37 C36 -176.2(4) . . . . ?
Cu1 N2 C37 C38 3.5(4) . . . . ?
Cu1 N3 C38 C37 -4.2(4) . . . . ?
Cu1 N3 C38 C39 175.6(4) . . . . ?
Cu1 N3 C42 C41 -176.4(6) . . . . ?
P1 C1 N1 C2 -89.5(4) . . . . ?
P1 C1 N1 C3 97.8(4) . . . . ?
P1 C9 C10 C11 -179.0(5) . . . . ?
P1 C9 C14 C13 179.7(7) . . . . ?
P1 C15 C16 C17 -179.0(7) . . . . ?
P1 C15 C20 C19 179.2(8) . . . . ?
P2 C2 N1 C1 85.4(4) . . . . ?
P2 C2 N1 C3 -102.2(4) . . . . ?
P2 C21 C22 C23 170.8(5) . . . . ?
P2 C21 C26 C25 -169.3(6) . . . . ?
P2 C27 C28 C29 179.0(5) . . . . ?
P2 C27 C32 C31 -179.1(6) . . . . ?
N1 C3 C4 C5 -178.2(6) . . . . ?
N1 C3 C8 N7 179.2(6) . . . . ?
N2 C33 C34 C35 -2.0(8) . . . . ?
N2 C37 C36 C35 -2.0(7) . . . . ?
N2 C37 C36 C43 177.3(6) . . . . ?
N2 C37 C38 N3 0.5(6) . . . . ?
N2 C37 C38 C39 -179.2(5) . . . . ?
N3 C38 C37 C36 -179.8(5) . . . . ?
N3 C38 C39 C40 1.2(7) . . . . ?
N3 C38 C39 C44 -177.5(6) . . . . ?
N3 C42 C41 C40 0.9(8) . . . . ?
C3 C4 C5 C6 -0.9(9) . . . . ?
C3 C8 N7 C6 -1.0(8) . . . . ?
C4 C5 C6 N7 -0.7(9) . . . . ?
C5 C6 N7 C8 1.6(9) . . . . ?
C9 C10 C11 C12 -0.9(8) . . . . ?
C9 C14 C13 C12 -0.5(9) . . . . ?
C10 C11 C12 C13 0.2(9) . . . . ?
C11 C12 C13 C14 0.5(11) . . . . ?
C15 C16 C17 C18 -0.6(9) . . . . ?
C15 C20 C19 C18 0.4(11) . . . . ?
C16 C17 C18 C19 1.1(12) . . . . ?
C17 C18 C19 C20 -1.0(13) . . . . ?
C21 C22 C23 C24 -1.1(8) . . . . ?
C21 C26 C25 C24 -1.8(8) . . . . ?
C22 C23 C24 C25 1.4(8) . . . . ?
C23 C24 C25 C26 -0.0(9) . . . . ?
C27 C28 C29 C30 -0.4(7) . . . . ?
C27 C32 C31 C30 0.6(8) . . . . ?
C28 C29 C30 C31 2.7(9) . . . . ?
C29 C30 C31 C32 -2.8(9) . . . . ?
C33 C34 C35 C36 1.7(8) . . . . ?
C34 C35 C36 C37 0.2(8) . . . . ?
C34 C35 C36 C43 -179.1(6) . . . . ?
C35 C36 C37 C38 178.3(5) . . . . ?
C35 C36 C43 C44 -179.1(7) . . . . ?
C36 C37 C38 C39 0.5(6) . . . . ?
C36 C43 C44 C39 1.2(8) . . . . ?
C37 C38 C39 C40 -179.1(6) . . . . ?
C37 C38 C39 C44 2.3(6) . . . . ?
C38 C39 C40 C41 2.3(7) . . . . ?
C38 C39 C44 C43 -3.2(7) . . . . ?
C39 C40 C41 C42 -3.3(8) . . . . ?
