#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014926.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_7014926
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
'C32 H51 Cu I N8 P, 0.46(C6 H12), 0.04(C2 H4 Cl4), 2(H2 O)'
_chemical_formula_sum            'C35.78 H62.56 Cl2 Cu I N8 O2 P'
_chemical_formula_weight         929.28
_chemical_name_common
'Iodo-(2,9-dimethyl-1,10-phenanthroline-N,N')-(tris((4-methylpiperazin-1-yl)methyl) phosphine-P)-copper(I) cyclohexane, dichloromethane, water solvate'
_chemical_name_systematic
'Iodo-(2,9-dimethyl-1,10-phenanthroline-N,N')-(tris((4-methylpiperazin-1-yl)methyl) phosphine-P)-copper(I) cyclohexane, dichloromethane, water solvate'
_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                101.90(3)
_cell_angle_beta                 95.65(3)
_cell_angle_gamma                96.10(3)
_cell_formula_units_Z            2
_cell_length_a                   9.864(3)
_cell_length_b                   12.770(3)
_cell_length_c                   17.926(4)
_cell_measurement_reflns_used    5422
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.79
_cell_volume                     2180.1(10)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'KUMA KM4 CCD κ-geometry diffractometer'
_diffrn_measurement_method       ω
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25888
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Oxford Diffraction, CrysAlis 1.171.30'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960.7
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         7726
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²) where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                5573
_reflns_number_total             7726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01284J.TXT
_cod_data_source_block           1N
_cod_database_code               7014926
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 0.72225(5) 0.43048(4) 0.19479(3) 0.02656(13) Uani 1 1 d . . .
I1 I 0.82425(3) 0.28183(2) 0.097539(16) 0.03189(10) Uani 1 1 d . . .
P1 P 0.86964(11) 0.49630(9) 0.29875(6) 0.0272(2) Uani 1 1 d . . .
C11 C 0.9094(5) 0.4246(3) 0.3774(2) 0.0326(10) Uani 1 1 d . . .
H11A H 0.9621 0.4772 0.4219 0.039 Uiso 1 1 calc R . .
H11B H 0.8219 0.3976 0.3939 0.039 Uiso 1 1 calc R . .
N11 N 0.9869(4) 0.3347(3) 0.35704(19) 0.0338(9) Uani 1 1 d . . .
C12 C 1.0569(5) 0.3099(4) 0.4262(3) 0.0395(11) Uani 1 1 d . . .
H12A H 0.9880 0.2897 0.4591 0.047 Uiso 1 1 calc R . .
H12B H 1.1180 0.3747 0.4559 0.047 Uiso 1 1 calc R . .
C13 C 1.1399(4) 0.2188(4) 0.4046(3) 0.0393(11) Uani 1 1 d . . .
H13A H 1.2109 0.2402 0.3733 0.047 Uiso 1 1 calc R . .
H13B H 1.1871 0.2034 0.4517 0.047 Uiso 1 1 calc R . .
N14 N 1.0528(4) 0.1217(3) 0.3611(2) 0.0387(9) Uani 1 1 d . . .
C15 C 0.9814(4) 0.1466(4) 0.2925(2) 0.0344(10) Uani 1 1 d . . .
H15A H 0.9202 0.0816 0.2631 0.041 Uiso 1 1 calc R . .
H15B H 1.0497 0.1666 0.2592 0.041 Uiso 1 1 calc R . .
C16 C 0.8981(4) 0.2375(3) 0.3136(2) 0.0331(10) Uani 1 1 d . . .
H16A H 0.8511 0.2527 0.2663 0.040 Uiso 1 1 calc R . .
H16B H 0.8271 0.2164 0.3449 0.040 Uiso 1 1 calc R . .
C17 C 1.1346(5) 0.0334(4) 0.3400(3) 0.0497(13) Uani 1 1 d . . .
H17A H 1.1780 0.0159 0.3867 0.075 Uiso 1 1 calc R . .
H17B H 1.2056 0.0555 0.3098 0.075 Uiso 1 1 calc R . .
H17C H 1.0748 -0.0303 0.3094 0.075 Uiso 1 1 calc R . .
C21 C 1.0474(4) 0.5308(4) 0.2769(2) 0.0374(11) Uani 1 1 d . . .
H21A H 1.0789 0.4646 0.2485 0.045 Uiso 1 1 calc R . .
H21B H 1.0458 0.5828 0.2429 0.045 Uiso 1 1 calc R . .
N21 N 1.1467(3) 0.5774(3) 0.3452(2) 0.0347(9) Uani 1 1 d . . .
C22 C 1.1982(5) 0.6906(4) 0.3514(4) 0.0601(15) Uani 1 1 d . . .
H22A H 1.1200 0.7325 0.3467 0.072 Uiso 1 1 calc R . .
H22B H 1.2540 0.6975 0.3093 0.072 Uiso 1 1 calc R . .
C23 C 1.2850(5) 0.7351(4) 0.4280(3) 0.0603(15) Uani 1 1 d . . .
H23A H 1.3210 0.8116 0.4316 0.072 Uiso 1 1 calc R . .
H23B H 1.2275 0.7321 0.4700 0.072 Uiso 1 1 calc R . .
N24 N 1.3989(4) 0.6737(4) 0.4371(2) 0.0472(10) Uani 1 1 d . . .
C25 C 1.3498(5) 0.5599(4) 0.4274(3) 0.0451(12) Uani 1 1 d . . .
H25A H 1.2950 0.5497 0.4694 0.054 Uiso 1 1 calc R . .
H25B H 1.4293 0.5191 0.4307 0.054 Uiso 1 1 calc R . .
C26 C 1.2626(4) 0.5166(4) 0.3510(3) 0.0398(11) Uani 1 1 d . . .
H26A H 1.3187 0.5226 0.3088 0.048 Uiso 1 1 calc R . .
H26B H 1.2287 0.4394 0.3461 0.048 Uiso 1 1 calc R . .
C27 C 1.4823(6) 0.7138(6) 0.5119(3) 0.0744(19) Uani 1 1 d . . .
H27A H 1.5064 0.7922 0.5205 0.112 Uiso 1 1 calc R . .
H27B H 1.5664 0.6793 0.5127 0.112 Uiso 1 1 calc R . .
H27C H 1.4298 0.6968 0.5525 0.112 Uiso 1 1 calc R . .
C31 C 0.8402(5) 0.6229(3) 0.3625(2) 0.0343(10) Uani 1 1 d . . .
H31A H 0.7754 0.6057 0.3984 0.041 Uiso 1 1 calc R . .
H31B H 0.9282 0.6578 0.3934 0.041 Uiso 1 1 calc R . .
N31 N 0.7852(3) 0.6984(3) 0.32068(19) 0.0304(8) Uani 1 1 d . . .
C32 C 0.6336(5) 0.6796(4) 0.3117(3) 0.0387(11) Uani 1 1 d . . .
H32A H 0.6019 0.6868 0.3630 0.046 Uiso 1 1 calc R . .
H32B H 0.6018 0.6051 0.2822 0.046 Uiso 1 1 calc R . .
C33 C 0.5716(5) 0.7580(4) 0.2710(3) 0.0460(12) Uani 1 1 d . . .
H33A H 0.5970 0.7470 0.2181 0.055 Uiso 1 1 calc R . .
H33B H 0.4702 0.7448 0.2674 0.055 Uiso 1 1 calc R . .
N34 N 0.6198(4) 0.8688(3) 0.3119(2) 0.0439(10) Uani 1 1 d . . .
C35 C 0.7699(5) 0.8863(4) 0.3163(3) 0.0468(12) Uani 1 1 d . . .
H35A H 0.8048 0.9619 0.3424 0.056 Uiso 1 1 calc R . .
H35B H 0.7976 0.8729 0.2640 0.056 Uiso 1 1 calc R . .
C36 C 0.8300(5) 0.8098(4) 0.3609(3) 0.0405(11) Uani 1 1 d . . .
H36A H 0.9315 0.8240 0.3670 0.049 Uiso 1 1 calc R . .
H36B H 0.7999 0.8221 0.4127 0.049 Uiso 1 1 calc R . .
C37 C 0.5574(7) 0.9463(5) 0.2729(3) 0.0749(19) Uani 1 1 d . . .
H37A H 0.5924 1.0201 0.3009 0.112 Uiso 1 1 calc R . .
H37B H 0.4573 0.9345 0.2716 0.112 Uiso 1 1 calc R . .
H37C H 0.5811 0.9358 0.2203 0.112 Uiso 1 1 calc R . .
N41 N 0.5134(3) 0.3741(3) 0.18573(18) 0.0265(8) Uani 1 1 d . . .
N42 N 0.6401(3) 0.5330(3) 0.12921(18) 0.0265(8) Uani 1 1 d . . .
C41 C 0.4535(4) 0.2903(3) 0.2094(2) 0.0308(10) Uani 1 1 d . . .
C42 C 0.3118(4) 0.2592(4) 0.1951(2) 0.0343(10) Uani 1 1 d . . .
H42 H 0.2727 0.1979 0.2115 0.041 Uiso 1 1 calc R . .
C43 C 0.2282(4) 0.3162(4) 0.1576(2) 0.0322(10) Uani 1 1 d . . .
H43 H 0.1316 0.2959 0.1489 0.039 Uiso 1 1 calc R . .
C44 C 0.2884(4) 0.4052(3) 0.1322(2) 0.0286(10) Uani 1 1 d . . .
C45 C 0.2111(4) 0.4706(4) 0.0931(2) 0.0336(10) Uani 1 1 d . . .
H45 H 0.1138 0.4552 0.0844 0.040 Uiso 1 1 calc R . .
C46 C 0.2742(4) 0.5540(4) 0.0684(2) 0.0348(11) Uani 1 1 d . . .
H46 H 0.2203 0.5976 0.0440 0.042 Uiso 1 1 calc R . .
C47 C 0.4202(4) 0.5778(3) 0.0785(2) 0.0286(10) Uani 1 1 d . . .
C48 C 0.4916(5) 0.6585(3) 0.0485(2) 0.0339(10) Uani 1 1 d . . .
H48 H 0.4425 0.7020 0.0214 0.041 Uiso 1 1 calc R . .
C49 C 0.6318(4) 0.6732(3) 0.0590(2) 0.0314(10) Uani 1 1 d . . .
H49 H 0.6804 0.7267 0.0384 0.038 Uiso 1 1 calc R . .
C50 C 0.7056(4) 0.6098(3) 0.1003(2) 0.0278(9) Uani 1 1 d . . .
C51 C 0.4323(4) 0.4306(3) 0.1469(2) 0.0248(9) Uani 1 1 d . . .
C52 C 0.4996(4) 0.5160(3) 0.1176(2) 0.0264(9) Uani 1 1 d . . .
C53 C 0.5455(4) 0.2309(4) 0.2527(3) 0.0381(11) Uani 1 1 d . . .
H53A H 0.6062 0.2827 0.2934 0.057 Uiso 1 1 calc R . .
H53B H 0.6009 0.1903 0.2174 0.057 Uiso 1 1 calc R . .
H53C H 0.4893 0.1808 0.2755 0.057 Uiso 1 1 calc R . .
C54 C 0.8590(4) 0.6266(4) 0.1136(2) 0.0356(10) Uani 1 1 d . . .
H54A H 0.8932 0.5568 0.1106 0.053 Uiso 1 1 calc R . .
H54B H 0.8896 0.6728 0.1646 0.053 Uiso 1 1 calc R . .
H54C H 0.8948 0.6614 0.0744 0.053 Uiso 1 1 calc R . .
O1W O 0.9067(3) 0.0718(3) 0.48681(18) 0.0476(8) Uani 1 1 d . . .
H1AW H 0.9423 0.0775 0.4481 0.071 Uiso 0.50 1 d PR A 2
H1BW H 0.9464 0.0317 0.5100 0.071 Uiso 0.50 1 d PR A 2
H1CW H 0.9370 0.0788 0.4474 0.071 Uiso 0.50 1 d PR . .
H1DW H 0.8246 0.0379 0.4791 0.071 Uiso 0.50 1 d PR . .
O2W O 0.3762(4) 1.0228(3) 0.5299(2) 0.0641(11) Uani 1 1 d . . .
H2AW H 0.4249 1.0626 0.5668 0.096 Uiso 0.50 1 d PR B 2
H2BW H 0.2958 1.0310 0.5194 0.096 Uiso 0.50 1 d PR B 2
H2CW H 0.4324 0.9838 0.5135 0.096 Uiso 0.50 1 d PR . .
H2DW H 0.3939 1.0563 0.5747 0.096 Uiso 0.50 1 d PR . .
C1R C 0.4042(5) 0.0774(4) 0.0274(3) 0.0401(13) Uani 0.927(4) 1 d P . .
H1RA H 0.3088 0.0909 0.0342 0.048 Uiso 0.927(4) 1 calc PR . .
H1RB H 0.4658 0.1460 0.0472 0.048 Uiso 0.927(4) 1 calc PR . .
C3R C 0.4448(6) -0.0071(5) 0.0712(3) 0.0615(17) Uani 0.927(4) 1 d P . .
H3R1 H 0.4442 0.0212 0.1269 0.074 Uiso 0.927(4) 1 calc PR . .
H3R2 H 0.3767 -0.0727 0.0550 0.074 Uiso 0.927(4) 1 calc PR . .
C2R C 0.4158(7) 0.0355(5) -0.0568(4) 0.0670(18) Uani 0.927(4) 1 d P . .
H2R H 0.3474 -0.0292 -0.0769 0.080 Uiso 0.927(4) 1 calc PR . .
H21R H 0.3933 0.0912 -0.0854 0.080 Uiso 0.927(4) 1 calc PR . .
C11R C 0.1047(18) -0.079(3) 0.090(2) 0.070(9) Uiso 0.299(4) 1 d PD C 1
H11R H 0.1225 -0.1090 0.0370 0.084 Uiso 0.299(4) 1 calc PR C 1
H12R H 0.1574 -0.0064 0.1070 0.084 Uiso 0.299(4) 1 calc PR C 1
Cl11 Cl 0.1670(9) -0.1613(9) 0.1496(5) 0.057(2) Uiso 0.299(4) 1 d PD C 1
Cl21 Cl -0.0711(8) -0.0669(9) 0.0889(5) 0.078(3) Uiso 0.299(4) 1 d PD C 1
C12R C 0.063(4) -0.094(2) 0.0681(11) 0.057(11) Uiso 0.189(9) 1 d PD D 2
H13R H 0.1364 -0.0840 0.0352 0.068 Uiso 0.189(9) 1 calc PR D 2
H14R H -0.0079 -0.1520 0.0385 0.068 Uiso 0.189(9) 1 calc PR D 2
Cl12 Cl -0.0109(11) 0.0260(11) 0.0887(7) 0.078(4) Uiso 0.189(9) 1 d PD D 2
Cl22 Cl 0.1329(15) -0.1331(11) 0.1501(6) 0.070(4) Uiso 0.189(9) 1 d PD D 2
C13R C 0.1085(19) -0.107(3) 0.1024(16) 0.078(9) Uiso 0.353(9) 1 d PD E 3
H13C H 0.1127 -0.1485 0.0496 0.093 Uiso 0.353(9) 1 calc PR E 3
H13D H 0.1682 -0.0378 0.1095 0.093 Uiso 0.353(9) 1 calc PR E 3
Cl13 Cl 0.1763(6) -0.1791(5) 0.1672(4) 0.065(2) Uiso 0.353(9) 1 d PD E 3
Cl23 Cl -0.0607(5) -0.0806(5) 0.1099(4) 0.0554(18) Uiso 0.353(9) 1 d PD E 3
C7R C 0.028(3) -0.059(4) 0.044(2) 0.020(12) Uiso 0.073(4) 1 d PD F 5
H7R1 H 0.0572 0.0175 0.0423 0.024 Uiso 0.073(4) 1 calc PR F 5
H7R2 H 0.0844 -0.1040 0.0111 0.024 Uiso 0.073(4) 1 calc PR F 5
Cl14 Cl -0.144(3) -0.093(2) 0.0052(15) 0.105(11) Uiso 0.073(4) 1 d PD F 5
Cl24 Cl 0.062(4) -0.074(4) 0.1386(17) 0.134(15) Uiso 0.073(4) 1 d PD F 5
C8R C 0.077(6) -0.117(6) 0.080(4) 0.05(2) Uiso 0.087(7) 1 d PD G 6
H8R1 H 0.0258 -0.1861 0.0828 0.061 Uiso 0.087(7) 1 calc PR G 6
H8R2 H 0.0962 -0.1219 0.0259 0.061 Uiso 0.087(7) 1 calc PR G 6
Cl25 Cl 0.234(4) -0.096(3) 0.139(2) 0.150(17) Uiso 0.087(7) 1 d PD G 6
Cl15 Cl -0.025(3) -0.014(4) 0.1038(16) 0.078(9) Uiso 0.087(7) 1 d PD G 6
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 80.02(13) . . ?
N41 Cu1 P1 129.11(10) . . ?
N42 Cu1 P1 120.91(10) . . ?
N41 Cu1 I1 104.87(10) . . ?
N42 Cu1 I1 106.30(9) . . ?
P1 Cu1 I1 110.86(4) . . ?
C31 P1 C21 102.0(2) . . ?
C31 P1 C11 95.60(19) . . ?
C21 P1 C11 99.0(2) . . ?
C31 P1 Cu1 118.07(14) . . ?
C21 P1 Cu1 112.96(14) . . ?
C11 P1 Cu1 125.19(15) . . ?
N11 C11 P1 114.7(3) . . ?
N11 C11 H11A 108.6 . . ?
P1 C11 H11A 108.6 . . ?
N11 C11 H11B 108.6 . . ?
P1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 N11 C16 111.6(3) . . ?
C11 N11 C12 110.6(3) . . ?
C16 N11 C12 108.7(3) . . ?
N11 C12 C13 110.3(4) . . ?
N11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N14 C13 C12 111.1(4) . . ?
N14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
N14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 N14 C17 110.7(4) . . ?
C13 N14 C15 108.7(3) . . ?
C17 N14 C15 110.8(4) . . ?
N14 C15 C16 111.1(4) . . ?
N14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
N14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N11 C16 C15 110.3(3) . . ?
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 . . ?
N14 C17 H17A 109.5 . . ?
N14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N21 C21 P1 114.0(3) . . ?
N21 C21 H21A 108.8 . . ?
P1 C21 H21A 108.8 . . ?
N21 C21 H21B 108.8 . . ?
P1 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C26 N21 C22 109.1(4) . . ?
C26 N21 C21 112.9(3) . . ?
C22 N21 C21 113.7(4) . . ?
N21 C22 C23 109.8(5) . . ?
N21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
N21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N24 C23 C22 110.9(4) . . ?
N24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
N24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 N24 C23 110.8(4) . . ?
C25 N24 C27 109.9(4) . . ?
C23 N24 C27 111.7(5) . . ?
N24 C25 C26 111.1(4) . . ?
N24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
N24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N21 C26 C25 109.8(4) . . ?
N21 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
N21 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N24 C27 H27A 109.5 . . ?
N24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N31 C31 P1 112.9(3) . . ?
N31 C31 H31A 109.0 . . ?
P1 C31 H31A 109.0 . . ?
N31 C31 H31B 109.0 . . ?
P1 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 N31 C36 111.5(3) . . ?
C31 N31 C32 109.5(3) . . ?
C36 N31 C32 108.6(3) . . ?
N31 C32 C33 111.6(4) . . ?
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 . . ?
N34 C33 C32 110.6(4) . . ?
N34 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
N34 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 N34 C35 108.4(4) . . ?
C33 N34 C37 110.9(4) . . ?
C35 N34 C37 110.7(4) . . ?
N34 C35 C36 109.0(4) . . ?
N34 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
N34 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
N31 C36 C35 110.2(4) . . ?
N31 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
N31 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
N34 C37 H37A 109.5 . . ?
N34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41 N41 C51 118.3(3) . . ?
C41 N41 Cu1 128.8(3) . . ?
C51 N41 Cu1 112.8(3) . . ?
C50 N42 C52 118.7(3) . . ?
C50 N42 Cu1 129.1(3) . . ?
C52 N42 Cu1 112.1(3) . . ?
N41 C41 C42 121.8(4) . . ?
N41 C41 C53 116.9(3) . . ?
C42 C41 C53 121.3(4) . . ?
C43 C42 C41 120.8(4) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 118.7(4) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
C43 C44 C51 117.6(4) . . ?
C43 C44 C45 123.4(4) . . ?
C51 C44 C45 119.0(4) . . ?
C46 C45 C44 121.1(4) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 121.2(4) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C52 C47 C48 117.2(4) . . ?
C52 C47 C46 119.3(4) . . ?
C48 C47 C46 123.5(4) . . ?
C49 C48 C47 119.3(4) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 120.8(4) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
N42 C50 C49 121.0(4) . . ?
N42 C50 C54 117.7(4) . . ?
C49 C50 C54 121.3(4) . . ?
N41 C51 C44 122.8(4) . . ?
N41 C51 C52 117.4(3) . . ?
C44 C51 C52 119.7(4) . . ?
N42 C52 C47 123.0(4) . . ?
N42 C52 C51 117.5(3) . . ?
C47 C52 C51 119.5(4) . . ?
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 . . ?
H1AW O1W H1BW 110.7 . . ?
H1AW O1W H1CW 4.0 . . ?
H1BW O1W H1CW 114.5 . . ?
H1AW O1W H1DW 115.9 . . ?
H1BW O1W H1DW 99.5 . . ?
H1CW O1W H1DW 113.1 . . ?
H2AW O2W H2BW 121.2 . . ?
H2AW O2W H2CW 99.4 . . ?
H2BW O2W H2CW 139.3 . . ?
H2AW O2W H2DW 25.2 . . ?
H2BW O2W H2DW 102.5 . . ?
H2CW O2W H2DW 116.5 . . ?
C2R C1R C3R 108.4(4) . . ?
C2R C1R H1RA 110.0 . . ?
C3R C1R H1RA 110.0 . . ?
C2R C1R H1RB 110.0 . . ?
C3R C1R H1RB 110.0 . . ?
H1RA C1R H1RB 108.4 . . ?
C2R C3R C1R 111.1(5) 2_655 . ?
C2R C3R H3R1 109.4 2_655 . ?
C1R C3R H3R1 109.4 . . ?
C2R C3R H3R2 109.4 2_655 . ?
C1R C3R H3R2 109.4 . . ?
H3R1 C3R H3R2 108.0 . . ?
C3R C2R C1R 113.2(5) 2_655 . ?
C3R C2R H2R 108.9 2_655 . ?
C1R C2R H2R 108.9 . . ?
C3R C2R H21R 108.9 2_655 . ?
C1R C2R H21R 108.9 . . ?
H2R C2R H21R 107.8 . . ?
Cl11 C11R Cl21 115.3(11) . . ?
Cl11 C11R H11R 108.5 . . ?
Cl21 C11R H11R 108.5 . . ?
Cl11 C11R H12R 108.5 . . ?
Cl21 C11R H12R 108.5 . . ?
H11R C11R H12R 107.5 . . ?
Cl12 C12R Cl22 113.6(12) . . ?
Cl12 C12R H13R 108.9 . . ?
Cl22 C12R H13R 108.9 . . ?
Cl12 C12R H14R 108.9 . . ?
Cl22 C12R H14R 108.9 . . ?
H13R C12R H14R 107.7 . . ?
Cl13 C13R Cl23 115.9(11) . . ?
Cl13 C13R H13C 108.3 . . ?
Cl23 C13R H13C 108.3 . . ?
Cl13 C13R H13D 108.3 . . ?
Cl23 C13R H13D 108.3 . . ?
H13C C13R H13D 107.4 . . ?
Cl14 C7R Cl24 114.0(14) . . ?
Cl14 C7R H7R1 108.8 . . ?
Cl24 C7R H7R1 108.8 . . ?
Cl14 C7R H7R2 108.8 . . ?
Cl24 C7R H7R2 108.8 . . ?
H7R1 C7R H7R2 107.7 . . ?
Cl25 C8R Cl15 113.4(14) . . ?
Cl25 C8R H8R1 108.9 . . ?
Cl15 C8R H8R1 108.9 . . ?
Cl25 C8R H8R2 108.9 . . ?
Cl15 C8R H8R2 108.9 . . ?
H8R1 C8R H8R2 107.7 . . ?
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 2.087(3) . ?
Cu1 N42 2.104(3) . ?
Cu1 P1 2.2032(14) . ?
Cu1 I1 2.6535(11) . ?
P1 C31 1.846(4) . ?
P1 C21 1.861(4) . ?
P1 C11 1.865(4) . ?
C11 N11 1.451(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N11 C16 1.467(5) . ?
N11 C12 1.468(5) . ?
C12 C13 1.501(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N14 1.458(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N14 C17 1.464(6) . ?
N14 C15 1.466(5) . ?
C15 C16 1.499(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 N21 1.466(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
N21 C26 1.456(6) . ?
N21 C22 1.458(6) . ?
C22 C23 1.512(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N24 1.451(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N24 C25 1.451(6) . ?
N24 C27 1.465(6) . ?
C25 C26 1.509(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 N31 1.454(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N31 C36 1.456(5) . ?
N31 C32 1.476(5) . ?
C32 C33 1.502(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N34 1.458(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
N34 C35 1.466(6) . ?
N34 C37 1.475(6) . ?
C35 C36 1.514(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N41 C41 1.333(5) . ?
N41 C51 1.366(5) . ?
N42 C50 1.337(5) . ?
N42 C52 1.368(5) . ?
C41 C42 1.396(6) . ?
C41 C53 1.500(6) . ?
C42 C43 1.371(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.405(6) . ?
C43 H43 0.9500 . ?
C44 C51 1.408(6) . ?
C44 C45 1.429(6) . ?
C45 C46 1.351(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.425(6) . ?
C46 H46 0.9500 . ?
C47 C52 1.407(6) . ?
C47 C48 1.412(6) . ?
C48 C49 1.365(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.414(6) . ?
C49 H49 0.9500 . ?
C50 C54 1.493(6) . ?
C51 C52 1.434(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O1W H1AW 0.8200 . ?
O1W H1BW 0.8288 . ?
O1W H1CW 0.8120 . ?
O1W H1DW 0.8609 . ?
O2W H2AW 0.8200 . ?
O2W H2BW 0.8200 . ?
O2W H2CW 0.8200 . ?
O2W H2DW 0.8200 . ?
C1R C2R 1.513(8) . ?
C1R C3R 1.522(8) . ?
C1R H1RA 0.9900 . ?
C1R H1RB 0.9900 . ?
C3R C2R 1.493(8) 2_655 ?
C3R H3R1 0.9900 . ?
C3R H3R2 0.9900 . ?
C2R C3R 1.493(8) 2_655 ?
C2R H2R 0.9900 . ?
C2R H21R 0.9900 . ?
C11R Cl11 1.754(19) . ?
C11R Cl21 1.756(13) . ?
C11R H11R 0.9900 . ?
C11R H12R 0.9900 . ?
C12R Cl12 1.75(2) . ?
C12R Cl22 1.753(15) . ?
C12R H13R 0.9900 . ?
C12R H14R 0.9900 . ?
C13R Cl13 1.746(19) . ?
C13R Cl23 1.751(13) . ?
C13R H13C 0.9900 . ?
C13R H13D 0.9900 . ?
C7R Cl14 1.75(2) . ?
C7R Cl24 1.753(15) . ?
C7R H7R1 0.9900 . ?
C7R H7R2 0.9900 . ?
C8R Cl25 1.75(2) . ?
C8R Cl15 1.754(15) . ?
C8R H8R1 0.9900 . ?
C8R H8R2 0.9900 . ?
