#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014927.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_7014927
loop_
_publ_author_name
'Starosta, Radosław'
'Puchalska, Małgorzata'
'Cybińska, Joanna'
'Barys, Maciej'
'Mudring, Anja V.'
_publ_section_title
;
 Structures, electronic properties and solid state luminescence of
 Cu(I) iodide complexes with 2,9-dimethyl-1,10-phenanthroline and
 aliphatic aminomethylphosphines or triphenylphosphine
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2459
_journal_paper_doi               10.1039/c0dt01284j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C29 H42 Cu I N5 O3 P'
_chemical_formula_sum            'C29 H42 Cu I N5 O3 P'
_chemical_formula_weight         730.10
_chemical_name_common
Iodo-(2,9-dimethyl-1,10-phenanthroline-N,N')-(tris(morpholinomethyl)phosphine-P)-copper(I)
_chemical_name_systematic
Iodo-(2,9-dimethyl-1,10-phenanthroline-N,N')-(tris(morpholinomethyl)phosphine-P)-copper(I)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.53(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.818(3)
_cell_length_b                   19.049(4)
_cell_length_c                   17.201(3)
_cell_measurement_reflns_used    4150
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.78
_cell_volume                     3181.4(13)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, date)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, date)'
_computing_data_reduction        'CrysAlis RED '
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KM4-CCD
_diffrn_measurement_method       /w
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36380
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Oxford Diffraction, CrysAlis 1.171.30'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0251P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                4644
_reflns_number_total             5665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01284J.TXT
_cod_data_source_block           3N
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7014927
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.15910(3) 0.169573(14) 0.377341(16) 0.01766(7) Uani 1 1 d . . .
I1 I 0.331735(15) 0.187772(8) 0.511376(8) 0.01986(5) Uani 1 1 d . . .
P1 P 0.26155(6) 0.20745(3) 0.27948(3) 0.01714(13) Uani 1 1 d . . .
C11 C 0.2728(2) 0.30096(11) 0.24940(13) 0.0215(5) Uani 1 1 d . . .
H11A H 0.2915 0.3020 0.1944 0.026 Uiso 1 1 calc R . .
H11B H 0.1818 0.3231 0.2501 0.026 Uiso 1 1 calc R . .
N11 N 0.3764(2) 0.34362(10) 0.29694(11) 0.0200(4) Uani 1 1 d . . .
C12 C 0.4092(3) 0.40568(12) 0.25311(14) 0.0276(6) Uani 1 1 d . . .
H12A H 0.3260 0.4353 0.2404 0.033 Uiso 1 1 calc R . .
H12B H 0.4394 0.3911 0.2031 0.033 Uiso 1 1 calc R . .
C13 C 0.5218(3) 0.44708(14) 0.30157(15) 0.0356(7) Uani 1 1 d . . .
H13A H 0.6057 0.4177 0.3123 0.043 Uiso 1 1 calc R . .
H13B H 0.5441 0.4887 0.2713 0.043 Uiso 1 1 calc R . .
O14 O 0.4827(2) 0.46943(9) 0.37415(10) 0.0348(4) Uani 1 1 d . . .
C15 C 0.4487(3) 0.40968(13) 0.41764(14) 0.0308(6) Uani 1 1 d . . .
H15A H 0.4189 0.4256 0.4673 0.037 Uiso 1 1 calc R . .
H15B H 0.5317 0.3801 0.4313 0.037 Uiso 1 1 calc R . .
C16 C 0.3354(3) 0.36646(12) 0.37152(13) 0.0231(5) Uani 1 1 d . . .
H16A H 0.3162 0.3249 0.4027 0.028 Uiso 1 1 calc R . .
H16B H 0.2501 0.3948 0.3610 0.028 Uiso 1 1 calc R . .
C21 C 0.4469(2) 0.18471(12) 0.29650(13) 0.0206(5) Uani 1 1 d . . .
H21A H 0.4923 0.2120 0.3421 0.025 Uiso 1 1 calc R . .
H21B H 0.4563 0.1343 0.3104 0.025 Uiso 1 1 calc R . .
N21 N 0.51939(19) 0.19793(10) 0.22982(10) 0.0200(4) Uani 1 1 d . . .
C22 C 0.5559(3) 0.13348(13) 0.19167(14) 0.0293(6) Uani 1 1 d . . .
H22A H 0.4731 0.1037 0.1781 0.035 Uiso 1 1 calc R . .
H22B H 0.6247 0.1067 0.2279 0.035 Uiso 1 1 calc R . .
C23 C 0.6146(3) 0.15211(16) 0.11819(15) 0.0424(8) Uani 1 1 d . . .
H23A H 0.6406 0.1085 0.0927 0.051 Uiso 1 1 calc R . .
H23B H 0.5431 0.1762 0.0809 0.051 Uiso 1 1 calc R . .
O24 O 0.7321(2) 0.19634(11) 0.13462(11) 0.0453(5) Uani 1 1 d . . .
C25 C 0.6987(3) 0.25833(15) 0.17368(16) 0.0383(7) Uani 1 1 d . . .
H25A H 0.6293 0.2855 0.1384 0.046 Uiso 1 1 calc R . .
H25B H 0.7822 0.2878 0.1861 0.046 Uiso 1 1 calc R . .
C26 C 0.6426(2) 0.24141(13) 0.24895(14) 0.0265(6) Uani 1 1 d . . .
H26A H 0.7129 0.2159 0.2856 0.032 Uiso 1 1 calc R . .
H26B H 0.6193 0.2853 0.2748 0.032 Uiso 1 1 calc R . .
C31 C 0.2038(2) 0.17528(11) 0.17858(13) 0.0211(5) Uani 1 1 d . . .
H31A H 0.1284 0.2059 0.1533 0.025 Uiso 1 1 calc R . .
H31B H 0.2812 0.1793 0.1479 0.025 Uiso 1 1 calc R . .
N31 N 0.15526(19) 0.10253(9) 0.17499(10) 0.0202(4) Uani 1 1 d . . .
C32 C 0.0086(2) 0.10001(13) 0.18294(14) 0.0258(6) Uani 1 1 d . . .
H32A H -0.0442 0.1295 0.1416 0.031 Uiso 1 1 calc R . .
H32B H -0.0044 0.1195 0.2347 0.031 Uiso 1 1 calc R . .
C33 C -0.0459(3) 0.02609(14) 0.17587(15) 0.0337(6) Uani 1 1 d . . .
H33A H 0.0024 -0.0027 0.2193 0.040 Uiso 1 1 calc R . .
H33B H -0.1452 0.0263 0.1805 0.040 Uiso 1 1 calc R . .
O34 O -0.02681(18) -0.00444(9) 0.10217(10) 0.0313(4) Uani 1 1 d . . .
C35 C 0.1147(3) -0.00314(13) 0.09404(16) 0.0334(6) Uani 1 1 d . . .
H35A H 0.1267 -0.0240 0.0428 0.040 Uiso 1 1 calc R . .
H35B H 0.1671 -0.0321 0.1360 0.040 Uiso 1 1 calc R . .
C36 C 0.1721(3) 0.07039(13) 0.09885(14) 0.0277(6) Uani 1 1 d . . .
H36A H 0.2710 0.0691 0.0933 0.033 Uiso 1 1 calc R . .
H36B H 0.1233 0.0990 0.0554 0.033 Uiso 1 1 calc R . .
N41 N -0.03147(18) 0.19296(9) 0.40914(10) 0.0173(4) Uani 1 1 d . . .
N42 N 0.07908(19) 0.06716(9) 0.38532(10) 0.0167(4) Uani 1 1 d . . .
C41 C -0.0788(2) 0.25571(12) 0.42696(13) 0.0201(5) Uani 1 1 d . . .
C42 C -0.2035(2) 0.26300(12) 0.45666(13) 0.0237(5) Uani 1 1 d . . .
H42 H -0.2323 0.3080 0.4716 0.028 Uiso 1 1 calc R . .
C43 C -0.2837(2) 0.20563(13) 0.46416(13) 0.0229(5) Uani 1 1 d . . .
H43 H -0.3693 0.2107 0.4831 0.027 Uiso 1 1 calc R . .
C44 C -0.2387(2) 0.13908(12) 0.44376(12) 0.0195(5) Uani 1 1 d . . .
C45 C -0.3165(2) 0.07577(13) 0.44890(13) 0.0237(5) Uani 1 1 d . . .
H45 H -0.4058 0.0784 0.4638 0.028 Uiso 1 1 calc R . .
C46 C -0.2645(2) 0.01264(13) 0.43284(13) 0.0237(5) Uani 1 1 d . . .
H46 H -0.3183 -0.0285 0.4357 0.028 Uiso 1 1 calc R . .
C47 C -0.1287(2) 0.00682(12) 0.41142(13) 0.0198(5) Uani 1 1 d . . .
C48 C -0.0657(2) -0.05796(12) 0.40015(13) 0.0220(5) Uani 1 1 d . . .
H48 H -0.1138 -0.1007 0.4044 0.026 Uiso 1 1 calc R . .
C49 C 0.0662(3) -0.05842(12) 0.38288(13) 0.0230(5) Uani 1 1 d . . .
H49 H 0.1101 -0.1019 0.3757 0.028 Uiso 1 1 calc R . .
C50 C 0.1372(2) 0.00496(12) 0.37575(13) 0.0195(5) Uani 1 1 d . . .
C51 C -0.1089(2) 0.13531(11) 0.41844(12) 0.0171(5) Uani 1 1 d . . .
C52 C -0.0519(2) 0.06782(11) 0.40380(12) 0.0172(5) Uani 1 1 d . . .
C53 C 0.0087(3) 0.31752(12) 0.41415(16) 0.0308(6) Uani 1 1 d . . .
H53A H 0.0997 0.3122 0.4458 0.046 Uiso 1 1 calc R . .
H53B H -0.0350 0.3605 0.4298 0.046 Uiso 1 1 calc R . .
H53C H 0.0187 0.3205 0.3584 0.046 Uiso 1 1 calc R . .
C54 C 0.2810(2) 0.00618(12) 0.35614(14) 0.0254(6) Uani 1 1 d . . .
H54A H 0.2797 0.0250 0.3030 0.038 Uiso 1 1 calc R . .
H54B H 0.3182 -0.0416 0.3586 0.038 Uiso 1 1 calc R . .
H54C H 0.3390 0.0360 0.3940 0.038 Uiso 1 1 calc R . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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
N41 Cu1 N42 79.79(7) . . ?
N41 Cu1 P1 131.46(5) . . ?
N42 Cu1 P1 124.53(5) . . ?
N41 Cu1 I1 103.06(5) . . ?
N42 Cu1 I1 104.93(5) . . ?
P1 Cu1 I1 108.24(3) . . ?
C31 P1 C21 103.20(11) . . ?
C31 P1 C11 94.52(10) . . ?
C21 P1 C11 99.79(10) . . ?
C31 P1 Cu1 119.79(8) . . ?
C21 P1 Cu1 110.58(7) . . ?
C11 P1 Cu1 125.26(8) . . ?
N11 C11 P1 116.33(15) . . ?
N11 C11 H11A 108.2 . . ?
P1 C11 H11A 108.2 . . ?
N11 C11 H11B 108.2 . . ?
P1 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C11 N11 C12 110.52(18) . . ?
C11 N11 C16 113.42(18) . . ?
C12 N11 C16 108.72(18) . . ?
N11 C12 C13 109.7(2) . . ?
N11 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
N11 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O14 C13 C12 111.8(2) . . ?
O14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
O14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 O14 C15 109.58(18) . . ?
O14 C15 C16 111.7(2) . . ?
O14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
O14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
N11 C16 C15 110.15(19) . . ?
N11 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
N11 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N21 C21 P1 114.71(15) . . ?
N21 C21 H21A 108.6 . . ?
P1 C21 H21A 108.6 . . ?
N21 C21 H21B 108.6 . . ?
P1 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 N21 C22 112.89(18) . . ?
C21 N21 C26 113.86(18) . . ?
C22 N21 C26 109.09(19) . . ?
N21 C22 C23 109.2(2) . . ?
N21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
N21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
O24 C23 C22 111.9(2) . . ?
O24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
O24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 O24 C23 110.4(2) . . ?
O24 C25 C26 111.5(2) . . ?
O24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
O24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
N21 C26 C25 108.8(2) . . ?
N21 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
N21 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
N31 C31 P1 113.96(15) . . ?
N31 C31 H31A 108.8 . . ?
P1 C31 H31A 108.8 . . ?
N31 C31 H31B 108.8 . . ?
P1 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 N31 C32 110.17(18) . . ?
C31 N31 C36 110.57(17) . . ?
C32 N31 C36 108.02(18) . . ?
N31 C32 C33 111.4(2) . . ?
N31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
N31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
O34 C33 C32 111.1(2) . . ?
O34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
O34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 O34 C33 109.84(19) . . ?
O34 C35 C36 112.0(2) . . ?
O34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
O34 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
N31 C36 C35 110.1(2) . . ?
N31 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
N31 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
C41 N41 C51 118.51(19) . . ?
C41 N41 Cu1 127.69(15) . . ?
C51 N41 Cu1 113.56(14) . . ?
C50 N42 C52 118.00(18) . . ?
C50 N42 Cu1 129.83(15) . . ?
C52 N42 Cu1 112.16(14) . . ?
N41 C41 C42 121.7(2) . . ?
N41 C41 C53 116.4(2) . . ?
C42 C41 C53 121.9(2) . . ?
C43 C42 C41 120.2(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 119.5(2) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C51 117.1(2) . . ?
C43 C44 C45 123.5(2) . . ?
C51 C44 C45 119.3(2) . . ?
C46 C45 C44 120.9(2) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 120.9(2) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C52 C47 C48 117.4(2) . . ?
C52 C47 C46 119.5(2) . . ?
C48 C47 C46 123.1(2) . . ?
C49 C48 C47 119.0(2) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C48 C49 C50 120.6(2) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
N42 C50 C49 121.6(2) . . ?
N42 C50 C54 116.58(19) . . ?
C49 C50 C54 121.8(2) . . ?
N41 C51 C44 122.9(2) . . ?
N41 C51 C52 117.6(2) . . ?
C44 C51 C52 119.5(2) . . ?
N42 C52 C47 123.4(2) . . ?
N42 C52 C51 116.84(19) . . ?
C47 C52 C51 119.7(2) . . ?
C41 C53 H53A 109.5 . . ?
C41 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C41 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
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 N41 2.0741(19) . ?
Cu1 N42 2.1152(18) . ?
Cu1 P1 2.2064(7) . ?
Cu1 I1 2.6738(7) . ?
P1 C31 1.849(2) . ?
P1 C21 1.852(2) . ?
P1 C11 1.863(2) . ?
C11 N11 1.455(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N11 C12 1.463(3) . ?
N11 C16 1.466(3) . ?
C12 C13 1.505(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O14 1.425(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O14 C15 1.429(3) . ?
C15 C16 1.511(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 N21 1.458(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
N21 C22 1.461(3) . ?
N21 C26 1.463(3) . ?
C22 C23 1.507(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O24 1.423(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
O24 C25 1.421(3) . ?
C25 C26 1.515(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 N31 1.464(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N31 C32 1.467(3) . ?
N31 C36 1.477(3) . ?
C32 C33 1.505(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O34 1.432(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O34 C35 1.417(3) . ?
C35 C36 1.507(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N41 C41 1.335(3) . ?
N41 C51 1.358(3) . ?
N42 C50 1.336(3) . ?
N42 C52 1.369(3) . ?
C41 C42 1.402(3) . ?
C41 C53 1.493(3) . ?
C42 C43 1.364(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.404(3) . ?
C43 H43 0.9500 . ?
C44 C51 1.409(3) . ?
C44 C45 1.437(3) . ?
C45 C46 1.351(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.439(3) . ?
C46 H46 0.9500 . ?
C47 C52 1.402(3) . ?
C47 C48 1.407(3) . ?
C48 C49 1.371(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.408(3) . ?
C49 H49 0.9500 . ?
C50 C54 1.500(3) . ?
C51 C52 1.439(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
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
C31 H31B N21 0.99 2.57 3.123(3) 115 .
C32 H32A O24 0.99 2.53 3.280(3) 133 1_455
C35 H35A O34 0.99 2.60 3.360(3) 134 3_555
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
N41 Cu1 P1 C31 -74.55(11) . . . . ?
N42 Cu1 P1 C31 34.16(11) . . . . ?
I1 Cu1 P1 C31 157.95(9) . . . . ?
N41 Cu1 P1 C21 165.71(10) . . . . ?
N42 Cu1 P1 C21 -85.58(10) . . . . ?
I1 Cu1 P1 C21 38.21(8) . . . . ?
N41 Cu1 P1 C11 46.51(12) . . . . ?
N42 Cu1 P1 C11 155.22(11) . . . . ?
I1 Cu1 P1 C11 -80.99(9) . . . . ?
C31 P1 C11 N11 -149.45(18) . . . . ?
C21 P1 C11 N11 -45.20(19) . . . . ?
Cu1 P1 C11 N11 78.78(18) . . . . ?
P1 C11 N11 C12 159.62(16) . . . . ?
P1 C11 N11 C16 -78.0(2) . . . . ?
C11 N11 C12 C13 -177.0(2) . . . . ?
C16 N11 C12 C13 57.9(3) . . . . ?
N11 C12 C13 O14 -59.5(3) . . . . ?
C12 C13 O14 C15 58.2(3) . . . . ?
C13 O14 C15 C16 -57.2(3) . . . . ?
C11 N11 C16 C15 179.39(19) . . . . ?
C12 N11 C16 C15 -57.2(2) . . . . ?
O14 C15 C16 N11 57.8(3) . . . . ?
C31 P1 C21 N21 41.82(19) . . . . ?
C11 P1 C21 N21 -55.23(18) . . . . ?
Cu1 P1 C21 N21 171.10(14) . . . . ?
P1 C21 N21 C22 -108.36(19) . . . . ?
P1 C21 N21 C26 126.56(18) . . . . ?
C21 N21 C22 C23 173.3(2) . . . . ?
C26 N21 C22 C23 -59.1(3) . . . . ?
N21 C22 C23 O24 58.1(3) . . . . ?
C22 C23 O24 C25 -56.9(3) . . . . ?
C23 O24 C25 C26 57.3(3) . . . . ?
C21 N21 C26 C25 -173.5(2) . . . . ?
C22 N21 C26 C25 59.5(2) . . . . ?
O24 C25 C26 N21 -59.0(3) . . . . ?
C21 P1 C31 N31 89.91(18) . . . . ?
C11 P1 C31 N31 -168.92(17) . . . . ?
Cu1 P1 C31 N31 -33.48(19) . . . . ?
P1 C31 N31 C32 86.8(2) . . . . ?
P1 C31 N31 C36 -153.88(16) . . . . ?
C31 N31 C32 C33 177.47(19) . . . . ?
C36 N31 C32 C33 56.6(2) . . . . ?
N31 C32 C33 O34 -58.0(3) . . . . ?
C32 C33 O34 C35 57.4(3) . . . . ?
C33 O34 C35 C36 -58.5(3) . . . . ?
C31 N31 C36 C35 -176.9(2) . . . . ?
C32 N31 C36 C35 -56.3(3) . . . . ?
O34 C35 C36 N31 58.9(3) . . . . ?
N42 Cu1 N41 C41 173.82(19) . . . . ?
P1 Cu1 N41 C41 -58.6(2) . . . . ?
I1 Cu1 N41 C41 70.71(18) . . . . ?
N42 Cu1 N41 C51 -0.29(14) . . . . ?
P1 Cu1 N41 C51 127.26(13) . . . . ?
I1 Cu1 N41 C51 -103.40(14) . . . . ?
N41 Cu1 N42 C50 -177.6(2) . . . . ?
P1 Cu1 N42 C50 48.6(2) . . . . ?
I1 Cu1 N42 C50 -76.64(19) . . . . ?
N41 Cu1 N42 C52 1.87(14) . . . . ?
P1 Cu1 N42 C52 -131.97(12) . . . . ?
I1 Cu1 N42 C52 102.81(13) . . . . ?
C51 N41 C41 C42 1.7(3) . . . . ?
Cu1 N41 C41 C42 -172.20(16) . . . . ?
C51 N41 C41 C53 -178.8(2) . . . . ?
Cu1 N41 C41 C53 7.4(3) . . . . ?
N41 C41 C42 C43 -3.5(3) . . . . ?
C53 C41 C42 C43 177.0(2) . . . . ?
C41 C42 C43 C44 1.6(3) . . . . ?
C42 C43 C44 C51 1.9(3) . . . . ?
C42 C43 C44 C45 -179.4(2) . . . . ?
C43 C44 C45 C46 -176.1(2) . . . . ?
C51 C44 C45 C46 2.7(3) . . . . ?
C44 C45 C46 C47 1.1(3) . . . . ?
C45 C46 C47 C52 -2.8(3) . . . . ?
C45 C46 C47 C48 174.9(2) . . . . ?
C52 C47 C48 C49 0.3(3) . . . . ?
C46 C47 C48 C49 -177.4(2) . . . . ?
C47 C48 C49 C50 -0.6(3) . . . . ?
C52 N42 C50 C49 1.1(3) . . . . ?
Cu1 N42 C50 C49 -179.46(16) . . . . ?
C52 N42 C50 C54 -179.56(19) . . . . ?
Cu1 N42 C50 C54 -0.1(3) . . . . ?
C48 C49 C50 N42 -0.1(3) . . . . ?
C48 C49 C50 C54 -179.4(2) . . . . ?
C41 N41 C51 C44 2.0(3) . . . . ?
Cu1 N41 C51 C44 176.72(16) . . . . ?
C41 N41 C51 C52 -176.03(19) . . . . ?
Cu1 N41 C51 C52 -1.3(2) . . . . ?
C43 C44 C51 N41 -3.8(3) . . . . ?
C45 C44 C51 N41 177.4(2) . . . . ?
C43 C44 C51 C52 174.2(2) . . . . ?
C45 C44 C51 C52 -4.6(3) . . . . ?
C50 N42 C52 C47 -1.5(3) . . . . ?
Cu1 N42 C52 C47 179.02(16) . . . . ?
C50 N42 C52 C51 176.36(19) . . . . ?
Cu1 N42 C52 C51 -3.2(2) . . . . ?
C48 C47 C52 N42 0.8(3) . . . . ?
C46 C47 C52 N42 178.54(19) . . . . ?
C48 C47 C52 C51 -177.0(2) . . . . ?
C46 C47 C52 C51 0.8(3) . . . . ?
N41 C51 C52 N42 3.1(3) . . . . ?
C44 C51 C52 N42 -175.02(18) . . . . ?
N41 C51 C52 C47 -179.00(19) . . . . ?
C44 C51 C52 C47 2.9(3) . . . . ?
