#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:06:19 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/45/7704505.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_7704505
loop_
_publ_author_name
'Starosta, Radosław'
'de Almeida, Rodrigo F. M.'
'Puchalska, Małgorzata'
'Białońska, Agata'
'Panek, Jarosław J'
'Jezierska, Aneta'
'Szmigiel, Ida'
'Suchodolski, Jakub'
'Krasowska, Anna'
_publ_section_title
;
 New anticandidal Cu(i) complexes with neocuproine and ketoconazole
 derived diphenyl(aminomethyl)phosphane: luminescence properties for
 detection in fungal cells.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8528
_journal_page_last               8539
_journal_paper_doi               10.1039/d0dt01162b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C51 H49 Cl2 Cu I N6 O3 P [+ solvent]'
_chemical_formula_sum            'C51 H49 Cl2 Cu I N6 O3 P'
_chemical_formula_weight         1086.27
_chemical_name_systematic
Iodo-(2,9-dimethyl-1,10-phenanthroline-N,N')-(1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]methyl)bis(phenyl)phosphine-P)-copper(I)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-16 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                97.07(4)
_cell_angle_beta                 98.70(3)
_cell_angle_gamma                102.69(3)
_cell_formula_units_Z            2
_cell_length_a                   10.126(3)
_cell_length_b                   15.384(3)
_cell_length_c                   16.655(3)
_cell_measurement_reflns_used    1982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.7320
_cell_measurement_theta_min      2.9360
_cell_volume                     2468.9(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.405
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_av_unetI/netI     0.2601
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.405
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16452
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.405
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.775
_diffrn_reflns_theta_min         2.782
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10002
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.2275
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0483P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.2284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3821
_reflns_number_total             10002
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01162b2.cif
_cod_data_source_block           rs005_sq
_cod_depositor_comments          'Adding full bibliography for 7704505.cif.'
_cod_database_code               7704505
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.761
_shelx_estimated_absorpt_t_max   0.951
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.21832(13) 0.34172(9) 0.10652(8) 0.0379(4) Uani 1 1 d . . . . .
I1 I 1.32186(9) 0.27421(6) -0.01506(5) 0.0505(3) Uani 1 1 d . . . . .
P1 P 1.2455(3) 0.26785(19) 0.21253(17) 0.0328(7) Uani 1 1 d . . . . .
C1 C 1.2336(10) 0.3130(7) 0.3192(6) 0.035(3) Uani 1 1 d . . . . .
H1A H 1.234537 0.265645 0.352576 0.042 Uiso 1 1 calc R U . . .
H1B H 1.314325 0.361718 0.341876 0.042 Uiso 1 1 calc R U . . .
N2 N 1.1096(8) 0.3468(5) 0.3250(5) 0.029(2) Uani 1 1 d . . . . .
C3 C 1.1276(10) 0.4361(7) 0.3006(6) 0.036(3) Uani 1 1 d . . . . .
H3A H 1.154698 0.433975 0.247068 0.043 Uiso 1 1 calc R U . . .
H3B H 1.199980 0.479142 0.339981 0.043 Uiso 1 1 calc R U . . .
C4 C 0.9947(11) 0.4662(7) 0.2967(6) 0.036(3) Uani 1 1 d . . . . .
H4A H 1.006768 0.524857 0.279296 0.043 Uiso 1 1 calc R U . . .
H4B H 0.922700 0.423626 0.256617 0.043 Uiso 1 1 calc R U . . .
N5 N 0.9536(8) 0.4715(6) 0.3792(5) 0.033(2) Uani 1 1 d . . . . .
C6 C 0.9515(10) 0.3878(7) 0.4107(6) 0.037(3) Uani 1 1 d . . . . .
H6A H 0.875654 0.340897 0.378056 0.044 Uiso 1 1 calc R U . . .
H6B H 0.935696 0.395261 0.466898 0.044 Uiso 1 1 calc R U . . .
C7 C 1.0849(10) 0.3583(7) 0.4091(6) 0.032(3) Uani 1 1 d . . . . .
H7A H 1.160861 0.403400 0.443948 0.039 Uiso 1 1 calc R U . . .
H7B H 1.078766 0.301795 0.430249 0.039 Uiso 1 1 calc R U . . .
C8 C 0.8349(10) 0.5063(7) 0.3840(6) 0.031(3) Uani 1 1 d . . . . .
C9 C 0.8366(12) 0.5919(8) 0.3640(7) 0.046(3) Uani 1 1 d . . . . .
H9A H 0.913003 0.623983 0.346320 0.055 Uiso 1 1 calc R U . . .
C10 C 0.7263(12) 0.6292(8) 0.3700(7) 0.049(3) Uani 1 1 d . . . . .
H10A H 0.726531 0.685123 0.354176 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6124(11) 0.5827(7) 0.4003(6) 0.034(3) Uani 1 1 d . . . . .
C12 C 0.6114(11) 0.4973(7) 0.4187(7) 0.042(3) Uani 1 1 d . . . . .
H12A H 0.535841 0.464613 0.436667 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7213(11) 0.4606(8) 0.4104(7) 0.043(3) Uani 1 1 d . . . . .
H13A H 0.718880 0.403107 0.422937 0.052 Uiso 1 1 calc R U . . .
O14 O 0.4971(7) 0.6149(5) 0.4123(5) 0.049(2) Uani 1 1 d . . . . .
C15 C 0.5033(14) 0.7061(9) 0.4053(10) 0.080(4) Uani 1 1 d . U . . .
H15A H 0.495023 0.714491 0.348141 0.096 Uiso 1 1 calc R U . . .
H15B H 0.589479 0.744869 0.436058 0.096 Uiso 1 1 calc R U . . .
C16 C 0.3796(13) 0.7277(9) 0.4418(10) 0.071(3) Uani 1 1 d . U . . .
H16A H 0.369210 0.700885 0.491556 0.085 Uiso 1 1 calc R U . . .
C17 C 0.2595(15) 0.6897(10) 0.3760(9) 0.082(3) Uani 1 1 d . U . . .
H17A H 0.272475 0.638798 0.340111 0.099 Uiso 1 1 calc R U . . .
H17B H 0.176099 0.671215 0.397887 0.099 Uiso 1 1 calc R U . . .
O18 O 0.2569(9) 0.7632(6) 0.3356(6) 0.072(3) Uani 1 1 d . U . . .
O19 O 0.3973(8) 0.8308(6) 0.4587(6) 0.073(3) Uani 1 1 d . U . . .
C20 C 0.2871(13) 0.8407(8) 0.3964(8) 0.052(3) Uani 1 1 d . . . . .
C21 C 0.3458(12) 0.9250(7) 0.3604(8) 0.050(3) Uani 1 1 d . . . . .
H21A H 0.272876 0.937681 0.322093 0.060 Uiso 1 1 calc R U . . .
H21B H 0.378655 0.976314 0.404501 0.060 Uiso 1 1 calc R U . . .
N22 N 0.4573(9) 0.9143(6) 0.3183(6) 0.039(2) Uani 1 1 d . . . . .
C23 C 0.5892(12) 0.9219(8) 0.3548(8) 0.050(3) Uani 1 1 d . . . . .
H23A H 0.621294 0.935425 0.411370 0.060 Uiso 1 1 calc R U . . .
N24 N 0.6667(11) 0.9076(7) 0.2992(8) 0.061(3) Uani 1 1 d . . . . .
C25 C 0.5803(15) 0.8896(9) 0.2249(9) 0.063(4) Uani 1 1 d . . . . .
H25A H 0.606148 0.874984 0.174636 0.076 Uiso 1 1 calc R U . . .
C26 C 0.4508(13) 0.8958(8) 0.2339(8) 0.055(3) Uani 1 1 d . . . . .
H26A H 0.374838 0.889109 0.192478 0.066 Uiso 1 1 calc R U . . .
C27 C 0.1618(11) 0.8518(7) 0.4339(7) 0.036(3) Uani 1 1 d . . . . .
C28 C 0.0368(13) 0.8509(8) 0.3870(7) 0.047(3) Uani 1 1 d . . . . .
Cl28 Cl 0.0053(4) 0.8284(3) 0.2817(2) 0.0823(12) Uani 1 1 d . . . . .
C29 C -0.0725(11) 0.8651(7) 0.4239(7) 0.041(3) Uani 1 1 d . . . . .
H29A H -0.157757 0.861444 0.391866 0.049 Uiso 1 1 calc R U . . .
C30 C -0.0534(12) 0.8844(7) 0.5076(7) 0.042(3) Uani 1 1 d . . . . .
Cl30 Cl -0.1891(3) 0.9027(2) 0.5544(2) 0.0590(9) Uani 1 1 d . . . . .
C31 C 0.0712(12) 0.8901(8) 0.5567(7) 0.048(3) Uani 1 1 d . . . . .
H31A H 0.082576 0.904481 0.613662 0.058 Uiso 1 1 calc R U . . .
C32 C 0.1795(12) 0.8741(8) 0.5201(8) 0.050(3) Uani 1 1 d . . . . .
H32A H 0.264422 0.878043 0.552604 0.060 Uiso 1 1 calc R U . . .
C33 C 1.1224(10) 0.1577(7) 0.1903(6) 0.030(2) Uani 1 1 d . . . . .
C34 C 1.0066(12) 0.1392(8) 0.2265(7) 0.044(3) Uani 1 1 d . . . . .
H34A H 0.990211 0.182734 0.265137 0.053 Uiso 1 1 calc R U . . .
C35 C 0.9164(12) 0.0552(9) 0.2041(8) 0.057(4) Uani 1 1 d . . . . .
H35A H 0.840696 0.041122 0.229689 0.068 Uiso 1 1 calc R U . . .
C36 C 0.9375(14) -0.0091(8) 0.1433(8) 0.061(4) Uani 1 1 d . . . . .
H36A H 0.873690 -0.064363 0.125935 0.074 Uiso 1 1 calc R U . . .
C37 C 1.0542(15) 0.0109(9) 0.1097(8) 0.066(4) Uani 1 1 d . . . . .
H37A H 1.070925 -0.032295 0.070900 0.079 Uiso 1 1 calc R U . . .
C38 C 1.1452(11) 0.0922(8) 0.1320(7) 0.046(3) Uani 1 1 d . . . . .
H38A H 1.223312 0.104520 0.108310 0.055 Uiso 1 1 calc R U . . .
C39 C 1.4082(11) 0.2354(7) 0.2359(7) 0.042(3) Uani 1 1 d . . . . .
C40 C 1.5225(12) 0.2748(8) 0.2064(7) 0.047(3) Uani 1 1 d . . . . .
H40A H 1.515860 0.316890 0.171377 0.056 Uiso 1 1 calc R U . . .
C41 C 1.6471(12) 0.2531(9) 0.2277(7) 0.055(3) Uani 1 1 d . . . . .
H41A H 1.724131 0.282743 0.209033 0.066 Uiso 1 1 calc R U . . .
C42 C 1.6577(12) 0.1889(9) 0.2755(8) 0.053(3) Uani 1 1 d . . . . .
H42A H 1.741010 0.172976 0.287923 0.064 Uiso 1 1 calc R U . . .
C43 C 1.5416(11) 0.1462(8) 0.3066(8) 0.056(4) Uani 1 1 d . . . . .
H43A H 1.547590 0.102495 0.340026 0.068 Uiso 1 1 calc R U . . .
C44 C 1.4196(13) 0.1710(8) 0.2860(9) 0.063(4) Uani 1 1 d . . . . .
H44A H 1.342902 0.143851 0.306407 0.076 Uiso 1 1 calc R U . . .
N46 N 1.2492(10) 0.4821(6) 0.1203(5) 0.039(2) Uani 1 1 d . . . . .
C46 C 1.3671(13) 0.5446(9) 0.1431(7) 0.046(3) Uani 1 1 d . . . . .
C47 C 1.3712(14) 0.6378(9) 0.1625(7) 0.059(4) Uani 1 1 d . . . . .
H47A H 1.454979 0.680411 0.178647 0.071 Uiso 1 1 calc R U . . .
C48 C 1.2475(15) 0.6642(9) 0.1570(7) 0.057(4) Uani 1 1 d . . . . .
H48A H 1.247521 0.724907 0.168881 0.068 Uiso 1 1 calc R U . . .
C49 C 1.1246(14) 0.5991(8) 0.1336(6) 0.043(3) Uani 1 1 d . . . . .
C50 C 0.9954(15) 0.6217(9) 0.1253(7) 0.054(4) Uani 1 1 d . . . . .
H50A H 0.992757 0.681974 0.136630 0.064 Uiso 1 1 calc R U . . .
C51 C 0.8754(15) 0.5573(10) 0.1011(7) 0.058(4) Uani 1 1 d . . . . .
H51A H 0.791735 0.573481 0.097428 0.069 Uiso 1 1 calc R U . . .
C52 C 0.8776(14) 0.4654(9) 0.0816(7) 0.049(3) Uani 1 1 d . . . . .
C53 C 0.7601(13) 0.3959(10) 0.0567(7) 0.051(4) Uani 1 1 d . . . . .
H53A H 0.674095 0.408777 0.053850 0.061 Uiso 1 1 calc R U . . .
C54 C 0.7679(12) 0.3090(9) 0.0362(7) 0.047(3) Uani 1 1 d . . . . .
H54A H 0.688115 0.263318 0.017096 0.056 Uiso 1 1 calc R U . . .
C55 C 0.9018(11) 0.2882(8) 0.0444(6) 0.034(3) Uani 1 1 d . . . . .
N56 N 1.0139(9) 0.3539(6) 0.0710(5) 0.031(2) Uani 1 1 d . . . . .
C57 C 1.0060(12) 0.4393(8) 0.0884(6) 0.037(3) Uani 1 1 d . . . . .
C58 C 1.1287(13) 0.5088(8) 0.1141(7) 0.043(3) Uani 1 1 d . . . . .
C59 C 1.4988(12) 0.5160(8) 0.1500(8) 0.067(4) Uani 1 1 d . . . . .
H59A H 1.574588 0.568182 0.166928 0.100 Uiso 1 1 calc R U . . .
H59B H 1.501528 0.476185 0.189989 0.100 Uiso 1 1 calc R U . . .
H59C H 1.505210 0.485131 0.097555 0.100 Uiso 1 1 calc R U . . .
C60 C 0.9102(12) 0.1955(7) 0.0158(7) 0.059(4) Uani 1 1 d . . . . .
H60A H 0.819003 0.157182 -0.001123 0.088 Uiso 1 1 calc R U . . .
H60B H 0.957702 0.195253 -0.029939 0.088 Uiso 1 1 calc R U . . .
H60C H 0.959501 0.173661 0.059731 0.088 Uiso 1 1 calc R U . . .
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'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 '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
N46 Cu1 N56 79.1(4) . . ?
N46 Cu1 P1 123.1(3) . . ?
N56 Cu1 P1 113.7(2) . . ?
N46 Cu1 I1 113.4(2) . . ?
N56 Cu1 I1 113.9(2) . . ?
P1 Cu1 I1 110.38(8) . . ?
C39 P1 C33 101.2(5) . . ?
C39 P1 C1 98.1(5) . . ?
C33 P1 C1 103.8(5) . . ?
C39 P1 Cu1 117.1(4) . . ?
C33 P1 Cu1 109.9(3) . . ?
C1 P1 Cu1 123.7(3) . . ?
N2 C1 P1 113.9(6) . . ?
N2 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
N2 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C7 N2 C3 106.0(8) . . ?
C7 N2 C1 111.8(7) . . ?
C3 N2 C1 109.9(7) . . ?
N2 C3 C4 110.0(8) . . ?
N2 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N5 C4 C3 110.1(8) . . ?
N5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C8 N5 C6 115.4(8) . . ?
C8 N5 C4 114.7(7) . . ?
C6 N5 C4 110.5(8) . . ?
N5 C6 C7 112.5(8) . . ?
N5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
N5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 C6 109.6(8) . . ?
N2 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C13 C8 C9 118.6(10) . . ?
C13 C8 N5 122.8(9) . . ?
C9 C8 N5 118.5(9) . . ?
C10 C9 C8 120.5(10) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 120.1(10) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 O14 115.9(9) . . ?
C12 C11 C10 118.6(10) . . ?
O14 C11 C10 125.5(9) . . ?
C13 C12 C11 120.2(10) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C8 121.9(10) . . ?
C12 C13 H13A 119.0 . . ?
C8 C13 H13A 119.0 . . ?
C11 O14 C15 117.3(8) . . ?
O14 C15 C16 105.1(10) . . ?
O14 C15 H15A 110.7 . . ?
C16 C15 H15A 110.7 . . ?
O14 C15 H15B 110.7 . . ?
C16 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C17 C16 O19 107.8(11) . . ?
C17 C16 C15 104.9(13) . . ?
O19 C16 C15 109.6(10) . . ?
C17 C16 H16A 111.4 . . ?
O19 C16 H16A 111.4 . . ?
C15 C16 H16A 111.4 . . ?
O18 C17 C16 100.8(12) . . ?
O18 C17 H17A 111.6 . . ?
C16 C17 H17A 111.6 . . ?
O18 C17 H17B 111.6 . . ?
C16 C17 H17B 111.6 . . ?
H17A C17 H17B 109.4 . . ?
C17 O18 C20 107.4(11) . . ?
C20 O19 C16 100.4(10) . . ?
O18 C20 O19 106.3(9) . . ?
O18 C20 C27 112.4(10) . . ?
O19 C20 C27 111.0(10) . . ?
O18 C20 C21 110.0(10) . . ?
O19 C20 C21 106.2(10) . . ?
C27 C20 C21 110.6(9) . . ?
N22 C21 C20 112.3(8) . . ?
N22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
N22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C23 N22 C26 107.3(9) . . ?
C23 N22 C21 125.7(10) . . ?
C26 N22 C21 127.0(11) . . ?
N24 C23 N22 111.1(11) . . ?
N24 C23 H23A 124.5 . . ?
N22 C23 H23A 124.5 . . ?
C23 N24 C25 105.6(11) . . ?
N24 C25 C26 111.0(11) . . ?
N24 C25 H25A 124.5 . . ?
C26 C25 H25A 124.5 . . ?
C25 C26 N22 104.9(11) . . ?
C25 C26 H26A 127.5 . . ?
N22 C26 H26A 127.5 . . ?
C28 C27 C32 118.5(10) . . ?
C28 C27 C20 122.9(11) . . ?
C32 C27 C20 118.2(11) . . ?
C27 C28 C29 120.9(10) . . ?
C27 C28 Cl28 122.6(9) . . ?
C29 C28 Cl28 116.4(10) . . ?
C30 C29 C28 119.2(11) . . ?
C30 C29 H29A 120.4 . . ?
C28 C29 H29A 120.4 . . ?
C29 C30 C31 121.9(10) . . ?
C29 C30 Cl30 119.7(10) . . ?
C31 C30 Cl30 118.5(9) . . ?
C30 C31 C32 118.9(11) . . ?
C30 C31 H31A 120.5 . . ?
C32 C31 H31A 120.5 . . ?
C31 C32 C27 120.5(11) . . ?
C31 C32 H32A 119.8 . . ?
C27 C32 H32A 119.8 . . ?
C34 C33 C38 120.0(10) . . ?
C34 C33 P1 122.5(8) . . ?
C38 C33 P1 117.4(8) . . ?
C35 C34 C33 118.8(11) . . ?
C35 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
C34 C35 C36 120.8(11) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C37 C36 C35 118.8(12) . . ?
C37 C36 H36A 120.6 . . ?
C35 C36 H36A 120.6 . . ?
C38 C37 C36 121.2(12) . . ?
C38 C37 H37A 119.4 . . ?
C36 C37 H37A 119.4 . . ?
C37 C38 C33 120.3(11) . . ?
C37 C38 H38A 119.8 . . ?
C33 C38 H38A 119.8 . . ?
C40 C39 C44 118.3(10) . . ?
C40 C39 P1 121.7(9) . . ?
C44 C39 P1 120.0(9) . . ?
C39 C40 C41 121.4(11) . . ?
C39 C40 H40A 119.3 . . ?
C41 C40 H40A 119.3 . . ?
C42 C41 C40 120.4(11) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C41 C42 C43 119.8(11) . . ?
C41 C42 H42A 120.1 . . ?
C43 C42 H42A 120.1 . . ?
C44 C43 C42 118.3(11) . . ?
C44 C43 H43A 120.8 . . ?
C42 C43 H43A 120.8 . . ?
C43 C44 C39 121.8(12) . . ?
C43 C44 H44A 119.1 . . ?
C39 C44 H44A 119.1 . . ?
C46 N46 C58 118.7(10) . . ?
C46 N46 Cu1 128.2(8) . . ?
C58 N46 Cu1 112.5(7) . . ?
N46 C46 C47 122.1(12) . . ?
N46 C46 C59 118.9(11) . . ?
C47 C46 C59 119.0(12) . . ?
C48 C47 C46 118.8(12) . . ?
C48 C47 H47A 120.6 . . ?
C46 C47 H47A 120.6 . . ?
C49 C48 C47 119.2(12) . . ?
C49 C48 H48A 120.4 . . ?
C47 C48 H48A 120.4 . . ?
C48 C49 C58 118.8(12) . . ?
C48 C49 C50 121.9(12) . . ?
C58 C49 C50 119.3(12) . . ?
C51 C50 C49 121.4(12) . . ?
C51 C50 H50A 119.3 . . ?
C49 C50 H50A 119.3 . . ?
C50 C51 C52 120.1(13) . . ?
C50 C51 H51A 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C53 C52 C51 123.6(13) . . ?
C53 C52 C57 115.9(11) . . ?
C51 C52 C57 120.6(13) . . ?
C54 C53 C52 121.2(11) . . ?
C54 C53 H53A 119.4 . . ?
C52 C53 H53A 119.4 . . ?
C53 C54 C55 119.4(12) . . ?
C53 C54 H54A 120.3 . . ?
C55 C54 H54A 120.3 . . ?
N56 C55 C54 119.5(11) . . ?
N56 C55 C60 121.2(10) . . ?
C54 C55 C60 119.1(11) . . ?
C55 N56 C57 120.9(10) . . ?
C55 N56 Cu1 127.6(7) . . ?
C57 N56 Cu1 111.0(7) . . ?
N56 C57 C58 119.5(10) . . ?
N56 C57 C52 123.0(11) . . ?
C58 C57 C52 117.4(11) . . ?
N46 C58 C49 122.4(12) . . ?
N46 C58 C57 116.3(10) . . ?
C49 C58 C57 121.2(11) . . ?
C46 C59 H59A 109.5 . . ?
C46 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C46 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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 N46 2.092(9) . ?
Cu1 N56 2.120(8) . ?
Cu1 P1 2.229(3) . ?
Cu1 I1 2.6232(16) . ?
P1 C39 1.825(10) . ?
P1 C33 1.828(10) . ?
P1 C1 1.857(9) . ?
C1 N2 1.473(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N2 C7 1.456(11) . ?
N2 C3 1.462(12) . ?
C3 C4 1.511(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N5 1.493(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N5 C8 1.427(11) . ?
N5 C6 1.447(12) . ?
C6 C7 1.519(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.372(13) . ?
C8 C9 1.395(14) . ?
C9 C10 1.375(13) . ?
C9 H9A 0.9300 . ?
C10 C11 1.413(13) . ?
C10 H10A 0.9300 . ?
C11 C12 1.383(13) . ?
C11 O14 1.396(11) . ?
C12 C13 1.371(13) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
O14 C15 1.412(13) . ?
C15 C16 1.553(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.466(19) . ?
C16 O19 1.542(14) . ?
C16 H16A 0.9800 . ?
C17 O18 1.387(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O18 C20 1.411(13) . ?
O19 C20 1.452(14) . ?
C20 C27 1.529(14) . ?
C20 C21 1.535(14) . ?
C21 N22 1.445(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N22 C23 1.354(13) . ?
N22 C26 1.389(13) . ?
C23 N24 1.330(13) . ?
C23 H23A 0.9300 . ?
N24 C25 1.362(16) . ?
C25 C26 1.364(15) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.379(15) . ?
C27 C32 1.408(14) . ?
C28 C29 1.389(14) . ?
C28 Cl28 1.712(11) . ?
C29 C30 1.364(14) . ?
C29 H29A 0.9300 . ?
C30 C31 1.375(15) . ?
C30 Cl30 1.736(11) . ?
C31 C32 1.386(14) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.389(13) . ?
C33 C38 1.392(13) . ?
C34 C35 1.380(15) . ?
C34 H34A 0.9300 . ?
C35 C36 1.401(15) . ?
C35 H35A 0.9300 . ?
C36 C37 1.373(16) . ?
C36 H36A 0.9300 . ?
C37 C38 1.352(15) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.373(14) . ?
C39 C44 1.384(15) . ?
C40 C41 1.381(14) . ?
C40 H40A 0.9300 . ?
C41 C42 1.355(15) . ?
C41 H41A 0.9300 . ?
C42 C43 1.419(15) . ?
C42 H42A 0.9300 . ?
C43 C44 1.379(14) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
N46 C46 1.327(14) . ?
N46 C58 1.364(13) . ?
C46 C47 1.420(16) . ?
C46 C59 1.487(15) . ?
C47 C48 1.393(16) . ?
C47 H47A 0.9300 . ?
C48 C49 1.384(16) . ?
C48 H48A 0.9300 . ?
C49 C58 1.399(14) . ?
C49 C50 1.417(15) . ?
C50 C51 1.359(17) . ?
C50 H50A 0.9300 . ?
C51 C52 1.416(16) . ?
C51 H51A 0.9300 . ?
C52 C53 1.384(16) . ?
C52 C57 1.436(15) . ?
C53 C54 1.361(15) . ?
C53 H53A 0.9300 . ?
C54 C55 1.451(14) . ?
C54 H54A 0.9300 . ?
C55 N56 1.319(12) . ?
C55 C60 1.472(14) . ?
N56 C57 1.332(12) . ?
C57 C58 1.419(15) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
