#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:00:12 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298235 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717526.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_7717526
loop_
_publ_author_name
'Kumar, Ashish'
'Kim, Dooyoung'
'Nguyen, Giao'
'Jiang, Chenggang'
'Chakraborty, Soumi'
'Teets, Thomas S.'
_publ_section_title
;
 Photophysical properties of three-coordinate heteroleptic Cu(I)
 β-diketiminate triarylphosphine complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              396
_journal_page_last               404
_journal_paper_doi               10.1039/d4dt02681k
_journal_volume                  54
_journal_year                    2024
_chemical_formula_sum            'C47 H56 Cu N2 P'
_chemical_formula_weight         743.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-06 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.832(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.339(3)
_cell_length_b                   15.8665(19)
_cell_length_c                   24.171(3)
_cell_measurement_reflns_used    9739
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.18
_cell_volume                     8308.8(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49826
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.530
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       rock
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         18268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0373P)²+2.4456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12937
_reflns_number_total             18268
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02681k2.cif
_cod_data_source_block           Cu9
_cod_depositor_comments
'Adding full bibliography for 7717519--7717527.cif.'
_cod_original_cell_volume        8308.5(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717526
_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   0.796
_shelx_estimated_absorpt_t_max   0.943
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
P1A P 0.69827(2) 0.84643(3) 0.12548(2) 0.01552(11) Uani 1 1 d . . . . .
Cu1A Cu 0.62817(2) 0.77270(2) 0.14336(2) 0.01389(6) Uani 1 1 d . . . . .
P1 P 0.70323(2) 0.65838(3) 0.63389(2) 0.01512(11) Uani 1 1 d . . . . .
Cu1 Cu 0.63088(2) 0.73171(2) 0.64799(2) 0.01379(6) Uani 1 1 d . . . . .
N1 N 0.59945(7) 0.74090(10) 0.71271(7) 0.0152(3) Uani 1 1 d . . . . .
N2 N 0.57764(7) 0.81825(10) 0.59471(7) 0.0162(3) Uani 1 1 d . . . . .
N1A N 0.60915(7) 0.75980(10) 0.21566(7) 0.0144(3) Uani 1 1 d . . . . .
N2A N 0.56783(7) 0.69016(10) 0.09367(7) 0.0164(3) Uani 1 1 d . . . . .
C1A C 0.55997(9) 0.68957(13) 0.27809(9) 0.0228(5) Uani 1 1 d . . . . .
H1A1 H 0.596784 0.705940 0.312273 0.034 Uiso 1 1 calc R U . . .
H1A2 H 0.549420 0.630914 0.282783 0.034 Uiso 1 1 calc R U . . .
H1A3 H 0.525428 0.726270 0.275928 0.034 Uiso 1 1 calc R U . . .
C2A C 0.57283(8) 0.69824(12) 0.22104(8) 0.0160(4) Uani 1 1 d . . . . .
C3A C 0.54243(8) 0.64019(12) 0.17604(8) 0.0164(4) Uani 1 1 d . . . . .
H3AA H 0.523145 0.594598 0.187832 0.020 Uiso 1 1 calc R U . . .
C4A C 0.53631(8) 0.63961(12) 0.11604(9) 0.0173(4) Uani 1 1 d . . . . .
C5A C 0.48870(10) 0.57850(14) 0.07621(10) 0.0274(5) Uani 1 1 d . . . . .
H5A1 H 0.448135 0.605808 0.060917 0.041 Uiso 1 1 calc R U . . .
H5A2 H 0.486903 0.528423 0.099246 0.041 Uiso 1 1 calc R U . . .
H5A3 H 0.500334 0.561827 0.042767 0.041 Uiso 1 1 calc R U . . .
C11A C 0.62730(9) 0.82372(12) 0.26086(8) 0.0162(4) Uani 1 1 d . . . . .
C12A C 0.58544(9) 0.88959(13) 0.25785(9) 0.0205(4) Uani 1 1 d . . . . .
C13A C 0.60401(10) 0.95230(13) 0.30107(9) 0.0239(5) Uani 1 1 d . . . . .
H13B H 0.576687 0.997593 0.299087 0.029 Uiso 1 1 calc R U . . .
C14A C 0.66113(10) 0.95039(14) 0.34676(9) 0.0256(5) Uani 1 1 d . . . . .
H14B H 0.672446 0.993169 0.376387 0.031 Uiso 1 1 calc R U . . .
C15A C 0.70179(10) 0.88592(13) 0.34920(9) 0.0243(5) Uani 1 1 d . . . . .
H15B H 0.740991 0.884838 0.380867 0.029 Uiso 1 1 calc R U . . .
C16A C 0.68664(9) 0.82237(13) 0.30625(8) 0.0191(4) Uani 1 1 d . . . . .
C21A C 0.55439(9) 0.68691(13) 0.03096(9) 0.0191(4) Uani 1 1 d . . . . .
C22A C 0.59427(9) 0.64079(13) 0.01029(9) 0.0212(4) Uani 1 1 d . . . . .
C23A C 0.58134(10) 0.63943(14) -0.05078(9) 0.0294(5) Uani 1 1 d . . . . .
H23A H 0.607584 0.608540 -0.065443 0.035 Uiso 1 1 calc R U . . .
C24A C 0.53136(11) 0.68183(15) -0.09048(10) 0.0342(6) Uani 1 1 d . . . . .
H24A H 0.522843 0.678964 -0.132051 0.041 Uiso 1 1 calc R U . . .
C25A C 0.49383(11) 0.72839(15) -0.06952(10) 0.0332(6) Uani 1 1 d . . . . .
H25A H 0.459955 0.758374 -0.097033 0.040 Uiso 1 1 calc R U . . .
C26A C 0.50441(10) 0.73250(14) -0.00894(9) 0.0242(5) Uani 1 1 d . . . . .
C31A C 0.76188(9) 0.78200(12) 0.12089(9) 0.0191(4) Uani 1 1 d . . . . .
C32A C 0.78418(10) 0.78919(14) 0.07536(10) 0.0311(5) Uani 1 1 d . . . . .
H32B H 0.764530 0.826166 0.042895 0.037 Uiso 1 1 calc R U . . .
C33A C 0.83538(12) 0.74233(16) 0.07702(12) 0.0429(7) Uani 1 1 d . . . . .
H33B H 0.850221 0.747115 0.045494 0.051 Uiso 1 1 calc R U . . .
C34A C 0.86449(11) 0.68920(16) 0.12416(12) 0.0390(6) Uani 1 1 d . . . . .
H34B H 0.899748 0.658078 0.125488 0.047 Uiso 1 1 calc R U . . .
C35A C 0.84233(10) 0.68121(15) 0.16954(11) 0.0336(6) Uani 1 1 d . . . . .
H35B H 0.862381 0.644558 0.202094 0.040 Uiso 1 1 calc R U . . .
C36A C 0.79101(10) 0.72647(13) 0.16763(10) 0.0257(5) Uani 1 1 d . . . . .
H36B H 0.775430 0.719662 0.198504 0.031 Uiso 1 1 calc R U . . .
C41A C 0.67500(9) 0.90644(12) 0.05590(9) 0.0187(4) Uani 1 1 d . . . . .
C42A C 0.63112(10) 0.87208(14) 0.00483(9) 0.0257(5) Uani 1 1 d . . . . .
H42B H 0.611771 0.820213 0.007087 0.031 Uiso 1 1 calc R U . . .
C43A C 0.61543(10) 0.91328(15) -0.04952(10) 0.0322(5) Uani 1 1 d . . . . .
H43B H 0.585100 0.889762 -0.084236 0.039 Uiso 1 1 calc R U . . .
C44A C 0.64371(10) 0.98817(15) -0.05327(10) 0.0324(6) Uani 1 1 d . . . . .
H44B H 0.633256 1.015777 -0.090613 0.039 Uiso 1 1 calc R U . . .
C45A C 0.68716(10) 1.02301(15) -0.00283(10) 0.0328(6) Uani 1 1 d . . . . .
H45B H 0.706520 1.074739 -0.005395 0.039 Uiso 1 1 calc R U . . .
C46A C 0.70263(10) 0.98251(13) 0.05168(10) 0.0259(5) Uani 1 1 d . . . . .
H46B H 0.732329 1.006972 0.086388 0.031 Uiso 1 1 calc R U . . .
C51A C 0.74091(9) 0.92461(12) 0.18146(9) 0.0186(4) Uani 1 1 d . . . . .
C52A C 0.80382(9) 0.94049(13) 0.19654(9) 0.0257(5) Uani 1 1 d . . . . .
H52B H 0.826145 0.910342 0.177118 0.031 Uiso 1 1 calc R U . . .
C53A C 0.83375(11) 0.99965(14) 0.23945(10) 0.0318(5) Uani 1 1 d . . . . .
H53B H 0.876583 1.009549 0.249462 0.038 Uiso 1 1 calc R U . . .
C54A C 0.80211(11) 1.04462(14) 0.26800(10) 0.0325(6) Uani 1 1 d . . . . .
H54B H 0.822967 1.085325 0.297425 0.039 Uiso 1 1 calc R U . . .
C55A C 0.73969(11) 1.02976(14) 0.25329(10) 0.0310(5) Uani 1 1 d . . . . .
H55B H 0.717615 1.060583 0.272637 0.037 Uiso 1 1 calc R U . . .
C56A C 0.70915(10) 0.96999(13) 0.21036(9) 0.0231(5) Uani 1 1 d . . . . .
H56B H 0.666377 0.960049 0.200688 0.028 Uiso 1 1 calc R U . . .
C61A C 0.52403(12) 0.9600(2) 0.16196(13) 0.0654(10) Uani 1 1 d . . . . .
H61A H 0.533791 1.015428 0.181079 0.098 Uiso 1 1 calc R U . . .
H61B H 0.483567 0.962159 0.129362 0.098 Uiso 1 1 calc R U . . .
H61C H 0.555573 0.944484 0.146077 0.098 Uiso 1 1 calc R U . . .
C62A C 0.52271(10) 0.89474(14) 0.20755(10) 0.0289(5) Uani 1 1 d . . . . .
H62A H 0.514180 0.838693 0.187170 0.035 Uiso 1 1 calc R U . . .
C63A C 0.47024(10) 0.91349(17) 0.22901(12) 0.0416(6) Uani 1 1 d . . . . .
H63A H 0.470601 0.871802 0.259058 0.062 Uiso 1 1 calc R U . . .
H63B H 0.430699 0.910692 0.195204 0.062 Uiso 1 1 calc R U . . .
H63C H 0.475721 0.970024 0.246561 0.062 Uiso 1 1 calc R U . . .
C71A C 0.73773(10) 0.68817(14) 0.35688(10) 0.0319(5) Uani 1 1 d . . . . .
H71A H 0.749801 0.715794 0.395824 0.048 Uiso 1 1 calc R U . . .
H71B H 0.768776 0.645915 0.358025 0.048 Uiso 1 1 calc R U . . .
H71C H 0.697610 0.660615 0.347361 0.048 Uiso 1 1 calc R U . . .
C72A C 0.73303(9) 0.75396(13) 0.30918(9) 0.0227(5) Uani 1 1 d . . . . .
H72A H 0.718034 0.724450 0.269800 0.027 Uiso 1 1 calc R U . . .
C73A C 0.79694(10) 0.78988(15) 0.31912(10) 0.0304(5) Uani 1 1 d . . . . .
H73A H 0.793250 0.833304 0.289154 0.046 Uiso 1 1 calc R U . . .
H73B H 0.823901 0.744585 0.315561 0.046 Uiso 1 1 calc R U . . .
H73C H 0.814593 0.814777 0.359026 0.046 Uiso 1 1 calc R U . . .
C81A C 0.70233(11) 0.58620(18) 0.03027(12) 0.0458(7) Uani 1 1 d . . . . .
H81A H 0.690710 0.544289 -0.001803 0.069 Uiso 1 1 calc R U . . .
H81B H 0.740010 0.567836 0.062721 0.069 Uiso 1 1 calc R U . . .
H81C H 0.709729 0.640587 0.014883 0.069 Uiso 1 1 calc R U . . .
C82A C 0.65011(10) 0.59541(14) 0.05370(10) 0.0266(5) Uani 1 1 d . . . . .
H82A H 0.666309 0.630604 0.090615 0.032 Uiso 1 1 calc R U . . .
C83A C 0.63398(11) 0.50894(15) 0.07199(11) 0.0374(6) Uani 1 1 d . . . . .
H83A H 0.602790 0.515581 0.089823 0.056 Uiso 1 1 calc R U . . .
H83B H 0.671168 0.483228 0.101094 0.056 Uiso 1 1 calc R U . . .
H83C H 0.617674 0.472658 0.036757 0.056 Uiso 1 1 calc R U . . .
C91A C 0.39503(11) 0.77137(18) -0.02095(12) 0.0452(7) Uani 1 1 d . . . . .
H91A H 0.383258 0.787120 -0.062933 0.068 Uiso 1 1 calc R U . . .
H91B H 0.370938 0.804550 -0.003085 0.068 Uiso 1 1 calc R U . . .
H91C H 0.386841 0.711264 -0.018127 0.068 Uiso 1 1 calc R U . . .
C92A C 0.46373(10) 0.78880(15) 0.01227(10) 0.0318(5) Uani 1 1 d . . . . .
H92A H 0.473853 0.777227 0.055544 0.038 Uiso 1 1 calc R U . . .
C93A C 0.47725(13) 0.88225(17) 0.00553(15) 0.0572(8) Uani 1 1 d . . . . .
H93A H 0.520524 0.894425 0.029776 0.086 Uiso 1 1 calc R U . . .
H93B H 0.450408 0.917460 0.018931 0.086 Uiso 1 1 calc R U . . .
H93C H 0.469447 0.894441 -0.036395 0.086 Uiso 1 1 calc R U . . .
C1 C 0.53820(10) 0.80776(13) 0.76494(9) 0.0245(5) Uani 1 1 d . . . . .
H1A H 0.511736 0.759264 0.763643 0.037 Uiso 1 1 calc R U . . .
H1B H 0.514663 0.859934 0.761565 0.037 Uiso 1 1 calc R U . . .
H1C H 0.573768 0.807644 0.802763 0.037 Uiso 1 1 calc R U . . .
C2 C 0.56066(9) 0.80225(12) 0.71340(8) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.53704(9) 0.86261(12) 0.66868(8) 0.0176(4) Uani 1 1 d . . . . .
H3A H 0.515110 0.907473 0.677880 0.021 Uiso 1 1 calc R U . . .
C4 C 0.54082(9) 0.86701(12) 0.61202(9) 0.0178(4) Uani 1 1 d . . . . .
C5 C 0.49740(10) 0.92939(14) 0.56920(10) 0.0298(5) Uani 1 1 d . . . . .
H5A H 0.516934 0.952577 0.542958 0.045 Uiso 1 1 calc R U . . .
H5B H 0.488196 0.975210 0.591795 0.045 Uiso 1 1 calc R U . . .
H5C H 0.459010 0.900707 0.545155 0.045 Uiso 1 1 calc R U . . .
C11 C 0.61008(9) 0.67424(12) 0.75543(8) 0.0161(4) Uani 1 1 d . . . . .
C12 C 0.65974(9) 0.67716(13) 0.81069(9) 0.0213(4) Uani 1 1 d . . . . .
C13 C 0.66855(10) 0.60968(13) 0.84970(9) 0.0259(5) Uani 1 1 d . . . . .
H13A H 0.702197 0.610892 0.886975 0.031 Uiso 1 1 calc R U . . .
C14 C 0.62945(10) 0.54092(14) 0.83546(9) 0.0254(5) Uani 1 1 d . . . . .
H14A H 0.635557 0.495987 0.863045 0.031 Uiso 1 1 calc R U . . .
C15 C 0.58148(9) 0.53817(13) 0.78082(10) 0.0252(5) Uani 1 1 d . . . . .
H15A H 0.554911 0.490534 0.770850 0.030 Uiso 1 1 calc R U . . .
C16 C 0.57113(9) 0.60363(13) 0.73998(9) 0.0215(4) Uani 1 1 d . . . . .
C21 C 0.57324(9) 0.82471(12) 0.53397(9) 0.0185(4) Uani 1 1 d . . . . .
C22 C 0.52742(9) 0.77934(13) 0.48882(9) 0.0226(5) Uani 1 1 d . . . . .
C23 C 0.52533(10) 0.78654(14) 0.43075(9) 0.0294(5) Uani 1 1 d . . . . .
H23B H 0.494833 0.756075 0.399858 0.035 Uiso 1 1 calc R U . . .
C24 C 0.56623(11) 0.83661(14) 0.41683(9) 0.0309(5) Uani 1 1 d . . . . .
H24B H 0.563295 0.841369 0.376682 0.037 Uiso 1 1 calc R U . . .
C25 C 0.61158(10) 0.87994(14) 0.46154(9) 0.0276(5) Uani 1 1 d . . . . .
H25B H 0.639905 0.914070 0.451747 0.033 Uiso 1 1 calc R U . . .
C26 C 0.61659(9) 0.87452(13) 0.52075(9) 0.0209(4) Uani 1 1 d . . . . .
C31 C 0.68183(9) 0.61071(13) 0.56010(9) 0.0201(4) Uani 1 1 d . . . . .
C32 C 0.67653(10) 0.52409(14) 0.55058(10) 0.0273(5) Uani 1 1 d . . . . .
H32A H 0.685682 0.486677 0.583435 0.033 Uiso 1 1 calc R U . . .
C33 C 0.65778(11) 0.49228(16) 0.49282(11) 0.0392(6) Uani 1 1 d . . . . .
H33A H 0.654295 0.433083 0.486570 0.047 Uiso 1 1 calc R U . . .
C34 C 0.64425(10) 0.54551(18) 0.44474(11) 0.0388(6) Uani 1 1 d . . . . .
H34A H 0.631891 0.523242 0.405544 0.047 Uiso 1 1 calc R U . . .
C35 C 0.64874(10) 0.63156(17) 0.45383(10) 0.0368(6) Uani 1 1 d . . . . .
H35A H 0.639363 0.668615 0.420759 0.044 Uiso 1 1 calc R U . . .
C36 C 0.66686(10) 0.66405(15) 0.51092(9) 0.0276(5) Uani 1 1 d . . . . .
H36A H 0.669122 0.723372 0.516661 0.033 Uiso 1 1 calc R U . . .
C41 C 0.77190(9) 0.72153(12) 0.64189(9) 0.0191(4) Uani 1 1 d . . . . .
C42 C 0.80706(10) 0.71156(14) 0.60739(10) 0.0294(5) Uani 1 1 d . . . . .
H42A H 0.793025 0.675431 0.573639 0.035 Uiso 1 1 calc R U . . .
C43 C 0.86291(11) 0.75393(15) 0.62157(12) 0.0375(6) Uani 1 1 d . . . . .
H43A H 0.886666 0.746660 0.597413 0.045 Uiso 1 1 calc R U . . .
C44 C 0.88375(11) 0.80591(15) 0.67002(12) 0.0390(6) Uani 1 1 d . . . . .
H44A H 0.922251 0.833935 0.679932 0.047 Uiso 1 1 calc R U . . .
C45 C 0.84886(11) 0.81764(16) 0.70448(11) 0.0399(6) Uani 1 1 d . . . . .
H45A H 0.863023 0.854312 0.737922 0.048 Uiso 1 1 calc R U . . .
C46 C 0.79303(10) 0.77586(13) 0.69031(10) 0.0274(5) Uani 1 1 d . . . . .
H46A H 0.768959 0.784524 0.714017 0.033 Uiso 1 1 calc R U . . .
C51 C 0.74047(9) 0.57149(12) 0.68414(8) 0.0179(4) Uani 1 1 d . . . . .
C52 C 0.79638(10) 0.53769(14) 0.68574(11) 0.0317(5) Uani 1 1 d . . . . .
H52A H 0.814293 0.558252 0.658934 0.038 Uiso 1 1 calc R U . . .
C53 C 0.82584(10) 0.47516(15) 0.72550(11) 0.0344(6) Uani 1 1 d . . . . .
H53A H 0.863652 0.452696 0.725717 0.041 Uiso 1 1 calc R U . . .
C54 C 0.80085(10) 0.44484(14) 0.76506(10) 0.0301(5) Uani 1 1 d . . . . .
H54A H 0.821613 0.402345 0.793021 0.036 Uiso 1 1 calc R U . . .
C55 C 0.74535(11) 0.47692(14) 0.76357(10) 0.0340(6) Uani 1 1 d . . . . .
H55A H 0.727731 0.456050 0.790522 0.041 Uiso 1 1 calc R U . . .
C56 C 0.71498(10) 0.53947(13) 0.72302(9) 0.0243(5) Uani 1 1 d . . . . .
H56A H 0.676455 0.560360 0.722008 0.029 Uiso 1 1 calc R U . . .
C61 C 0.71009(14) 0.7905(2) 0.88703(14) 0.0660(10) Uani 1 1 d . . . . .
H61D H 0.668893 0.803913 0.886484 0.099 Uiso 1 1 calc R U . . .
H61E H 0.734604 0.842298 0.893353 0.099 Uiso 1 1 calc R U . . .
H61F H 0.730493 0.750731 0.919394 0.099 Uiso 1 1 calc R U . . .
C62 C 0.70431(11) 0.75107(14) 0.82769(10) 0.0341(6) Uani 1 1 d . . . . .
H62 H 0.688122 0.795150 0.796106 0.041 Uiso 1 1 calc R U . . .
C63 C 0.76815(12) 0.72509(17) 0.83035(12) 0.0463(7) Uani 1 1 d . . . . .
H63D H 0.787401 0.687737 0.864552 0.069 Uiso 1 1 calc R U . . .
H63E H 0.793803 0.775408 0.834621 0.069 Uiso 1 1 calc R U . . .
H63F H 0.764308 0.695419 0.793571 0.069 Uiso 1 1 calc R U . . .
C71 C 0.52420(12) 0.5153(2) 0.64717(12) 0.0564(8) Uani 1 1 d . . . . .
H71D H 0.565054 0.512331 0.644535 0.085 Uiso 1 1 calc R U . . .
H71E H 0.492331 0.515121 0.606954 0.085 Uiso 1 1 calc R U . . .
H71F H 0.518425 0.466529 0.669420 0.085 Uiso 1 1 calc R U . . .
C72 C 0.51924(11) 0.59596(15) 0.67915(11) 0.0402(6) Uani 1 1 d . . . . .
H72 H 0.522353 0.644775 0.654254 0.048 Uiso 1 1 calc R U . . .
C73 C 0.45587(12) 0.5997(2) 0.68453(16) 0.0755(12) Uani 1 1 d . . . . .
H73D H 0.449791 0.548880 0.704739 0.113 Uiso 1 1 calc R U . . .
H73E H 0.423519 0.603055 0.644664 0.113 Uiso 1 1 calc R U . . .
H73F H 0.453795 0.649569 0.707642 0.113 Uiso 1 1 calc R U . . .
C81 C 0.41669(11) 0.73076(18) 0.45855(12) 0.0441(7) Uani 1 1 d . . . . .
H81D H 0.404443 0.790042 0.457136 0.066 Uiso 1 1 calc R U . . .
H81E H 0.389203 0.696063 0.471445 0.066 Uiso 1 1 calc R U . . .
H81F H 0.413819 0.712724 0.418824 0.066 Uiso 1 1 calc R U . . .
C82 C 0.48268(10) 0.72060(14) 0.50230(10) 0.0274(5) Uani 1 1 d . . . . .
H82 H 0.483558 0.735030 0.542874 0.033 Uiso 1 1 calc R U . . .
C83 C 0.50379(12) 0.62952(16) 0.50389(14) 0.0519(8) Uani 1 1 d . . . . .
H83D H 0.473978 0.592181 0.511329 0.078 Uiso 1 1 calc R U . . .
H83E H 0.544374 0.622715 0.535797 0.078 Uiso 1 1 calc R U . . .
H83F H 0.506593 0.615038 0.465560 0.078 Uiso 1 1 calc R U . . .
C91 C 0.64874(12) 1.01002(16) 0.57847(13) 0.0488(7) Uani 1 1 d . . . . .
H91D H 0.638365 1.042126 0.541384 0.073 Uiso 1 1 calc R U . . .
H91E H 0.682990 1.037619 0.610087 0.073 Uiso 1 1 calc R U . . .
H91F H 0.612692 1.007642 0.589974 0.073 Uiso 1 1 calc R U . . .
C92 C 0.66764(10) 0.92099(14) 0.56912(9) 0.0263(5) Uani 1 1 d . . . . .
H92 H 0.676086 0.889483 0.607173 0.032 Uiso 1 1 calc R U . . .
C93 C 0.72778(10) 0.92360(16) 0.55799(11) 0.0386(6) Uani 1 1 d . . . . .
H93D H 0.737969 0.866751 0.548688 0.058 Uiso 1 1 calc R U . . .
H93E H 0.761052 0.944492 0.593738 0.058 Uiso 1 1 calc R U . . .
H93F H 0.722972 0.961224 0.524404 0.058 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41A P1A C51A 102.73(9) . . ?
C41A P1A C31A 101.78(9) . . ?
C51A P1A C31A 101.06(9) . . ?
C41A P1A Cu1A 118.22(7) . . ?
C51A P1A Cu1A 117.26(6) . . ?
C31A P1A Cu1A 113.30(6) . . ?
N1A Cu1A N2A 97.25(6) . . ?
N1A Cu1A P1A 131.72(5) . . ?
N2A Cu1A P1A 130.87(5) . . ?
C31 P1 C51 103.07(9) . . ?
C31 P1 C41 103.85(9) . . ?
C51 P1 C41 99.25(9) . . ?
C31 P1 Cu1 115.28(7) . . ?
C51 P1 Cu1 120.20(6) . . ?
C41 P1 Cu1 112.85(6) . . ?
N1 Cu1 N2 97.87(6) . . ?
N1 Cu1 P1 134.79(5) . . ?
N2 Cu1 P1 127.29(5) . . ?
C2 N1 C11 117.75(15) . . ?
C2 N1 Cu1 121.36(13) . . ?
C11 N1 Cu1 120.19(12) . . ?
C4 N2 C21 118.00(16) . . ?
C4 N2 Cu1 121.44(13) . . ?
C21 N2 Cu1 120.30(12) . . ?
C2A N1A C11A 117.57(15) . . ?
C2A N1A Cu1A 121.70(13) . . ?
C11A N1A Cu1A 120.19(12) . . ?
C4A N2A C21A 118.18(16) . . ?
C4A N2A Cu1A 122.03(13) . . ?
C21A N2A Cu1A 119.70(12) . . ?
N1A C2A C3A 124.32(17) . . ?
N1A C2A C1A 120.14(17) . . ?
C3A C2A C1A 115.50(17) . . ?
C2A C3A C4A 129.38(18) . . ?
N2A C4A C3A 123.81(17) . . ?
N2A C4A C5A 120.78(18) . . ?
C3A C4A C5A 115.37(17) . . ?
C16A C11A C12A 120.71(18) . . ?
C16A C11A N1A 120.51(17) . . ?
C12A C11A N1A 118.74(17) . . ?
C13A C12A C11A 118.30(19) . . ?
C13A C12A C62A 120.11(18) . . ?
C11A C12A C62A 121.53(18) . . ?
C14A C13A C12A 121.6(2) . . ?
C13A C14A C15A 119.63(19) . . ?
C14A C15A C16A 121.56(19) . . ?
C15A C16A C11A 118.12(19) . . ?
C15A C16A C72A 120.25(18) . . ?
C11A C16A C72A 121.63(18) . . ?
C26A C21A C22A 120.76(18) . . ?
C26A C21A N2A 120.49(17) . . ?
C22A C21A N2A 118.66(18) . . ?
C23A C22A C21A 118.11(19) . . ?
C23A C22A C82A 121.17(19) . . ?
C21A C22A C82A 120.71(18) . . ?
C24A C23A C22A 121.6(2) . . ?
C25A C24A C23A 119.6(2) . . ?
C24A C25A C26A 121.5(2) . . ?
C25A C26A C21A 118.31(19) . . ?
C25A C26A C92A 119.46(19) . . ?
C21A C26A C92A 122.17(18) . . ?
C32A C31A C36A 118.79(19) . . ?
C32A C31A P1A 123.50(16) . . ?
C36A C31A P1A 117.62(15) . . ?
C31A C32A C33A 120.2(2) . . ?
C34A C33A C32A 120.3(2) . . ?
C33A C34A C35A 119.9(2) . . ?
C34A C35A C36A 120.1(2) . . ?
C35A C36A C31A 120.7(2) . . ?
C42A C41A C46A 118.97(19) . . ?
C42A C41A P1A 118.76(15) . . ?
C46A C41A P1A 122.14(16) . . ?
C41A C42A C43A 120.2(2) . . ?
C44A C43A C42A 120.2(2) . . ?
C43A C44A C45A 120.0(2) . . ?
C44A C45A C46A 120.0(2) . . ?
C45A C46A C41A 120.5(2) . . ?
C56A C51A C52A 118.63(19) . . ?
C56A C51A P1A 118.42(15) . . ?
C52A C51A P1A 122.95(16) . . ?
C53A C52A C51A 120.5(2) . . ?
C52A C53A C54A 120.7(2) . . ?
C53A C54A C55A 119.4(2) . . ?
C54A C55A C56A 120.4(2) . . ?
C55A C56A C51A 120.4(2) . . ?
C12A C62A C61A 110.10(19) . . ?
C12A C62A C63A 113.25(19) . . ?
C61A C62A C63A 110.4(2) . . ?
C16A C72A C71A 111.95(17) . . ?
C16A C72A C73A 112.22(18) . . ?
C71A C72A C73A 110.10(17) . . ?
C22A C82A C81A 112.78(19) . . ?
C22A C82A C83A 112.64(18) . . ?
C81A C82A C83A 109.66(19) . . ?
C26A C92A C91A 112.36(19) . . ?
C26A C92A C93A 110.6(2) . . ?
C91A C92A C93A 109.6(2) . . ?
N1 C2 C3 124.45(17) . . ?
N1 C2 C1 119.60(17) . . ?
C3 C2 C1 115.93(17) . . ?
C2 C3 C4 129.69(18) . . ?
N2 C4 C3 123.89(17) . . ?
N2 C4 C5 120.64(18) . . ?
C3 C4 C5 115.41(17) . . ?
C16 C11 C12 120.18(18) . . ?
C16 C11 N1 118.41(17) . . ?
C12 C11 N1 121.36(17) . . ?
C13 C12 C11 118.71(19) . . ?
C13 C12 C62 119.83(19) . . ?
C11 C12 C62 121.45(18) . . ?
C14 C13 C12 121.5(2) . . ?
C15 C14 C13 119.3(2) . . ?
C14 C15 C16 121.4(2) . . ?
C15 C16 C11 118.88(19) . . ?
C15 C16 C72 119.44(19) . . ?
C11 C16 C72 121.66(18) . . ?
C22 C21 C26 120.82(18) . . ?
C22 C21 N2 120.02(17) . . ?
C26 C21 N2 119.12(17) . . ?
C23 C22 C21 118.13(19) . . ?
C23 C22 C82 119.77(19) . . ?
C21 C22 C82 122.04(18) . . ?
C24 C23 C22 121.8(2) . . ?
C23 C24 C25 119.7(2) . . ?
C24 C25 C26 121.3(2) . . ?
C25 C26 C21 118.26(19) . . ?
C25 C26 C92 120.26(19) . . ?
C21 C26 C92 121.48(18) . . ?
C32 C31 C36 118.69(19) . . ?
C32 C31 P1 123.05(16) . . ?
C36 C31 P1 118.16(16) . . ?
C31 C32 C33 119.9(2) . . ?
C34 C33 C32 120.8(2) . . ?
C33 C34 C35 119.5(2) . . ?
C34 C35 C36 120.3(2) . . ?
C35 C36 C31 120.7(2) . . ?
C42 C41 C46 118.44(19) . . ?
C42 C41 P1 124.42(16) . . ?
C46 C41 P1 116.72(15) . . ?
C41 C42 C43 120.6(2) . . ?
C44 C43 C42 120.4(2) . . ?
C43 C44 C45 119.9(2) . . ?
C44 C45 C46 119.9(2) . . ?
C45 C46 C41 120.8(2) . . ?
C56 C51 C52 118.26(19) . . ?
C56 C51 P1 120.67(15) . . ?
C52 C51 P1 121.03(15) . . ?
C53 C52 C51 121.0(2) . . ?
C52 C53 C54 120.4(2) . . ?
C53 C54 C55 119.2(2) . . ?
C54 C55 C56 120.6(2) . . ?
C51 C56 C55 120.42(19) . . ?
C12 C62 C63 111.27(19) . . ?
C12 C62 C61 112.6(2) . . ?
C63 C62 C61 109.2(2) . . ?
C71 C72 C16 112.0(2) . . ?
C71 C72 C73 109.5(2) . . ?
C16 C72 C73 111.2(2) . . ?
C81 C82 C22 112.63(19) . . ?
C81 C82 C83 110.7(2) . . ?
C22 C82 C83 110.20(19) . . ?
C26 C92 C91 112.23(19) . . ?
C26 C92 C93 112.86(19) . . ?
C91 C92 C93 109.7(2) . . ?
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
P1A C41A 1.830(2) . ?
P1A C51A 1.833(2) . ?
P1A C31A 1.839(2) . ?
P1A Cu1A 2.1814(6) . ?
Cu1A N1A 1.9671(15) . ?
Cu1A N2A 1.9705(16) . ?
P1 C31 1.827(2) . ?
P1 C51 1.829(2) . ?
P1 C41 1.838(2) . ?
P1 Cu1 2.1793(6) . ?
Cu1 N1 1.9647(15) . ?
Cu1 N2 1.9741(16) . ?
N1 C2 1.334(2) . ?
N1 C11 1.434(2) . ?
N2 C4 1.334(2) . ?
N2 C21 1.437(2) . ?
N1A C2A 1.331(2) . ?
N1A C11A 1.434(2) . ?
N2A C4A 1.331(2) . ?
N2A C21A 1.430(2) . ?
C1A C2A 1.522(3) . ?
C2A C3A 1.400(3) . ?
C3A C4A 1.404(3) . ?
C4A C5A 1.519(3) . ?
C11A C16A 1.411(3) . ?
C11A C12A 1.414(3) . ?
C12A C13A 1.390(3) . ?
C12A C62A 1.518(3) . ?
C13A C14A 1.379(3) . ?
C14A C15A 1.382(3) . ?
C15A C16A 1.395(3) . ?
C16A C72A 1.516(3) . ?
C21A C26A 1.406(3) . ?
C21A C22A 1.413(3) . ?
C22A C23A 1.393(3) . ?
C22A C82A 1.517(3) . ?
C23A C24A 1.379(3) . ?
C24A C25A 1.378(3) . ?
C25A C26A 1.393(3) . ?
C26A C92A 1.524(3) . ?
C31A C32A 1.386(3) . ?
C31A C36A 1.394(3) . ?
C32A C33A 1.395(3) . ?
C33A C34A 1.377(3) . ?
C34A C35A 1.381(3) . ?
C35A C36A 1.383(3) . ?
C41A C42A 1.389(3) . ?
C41A C46A 1.390(3) . ?
C42A C43A 1.389(3) . ?
C43A C44A 1.378(3) . ?
C44A C45A 1.379(3) . ?
C45A C46A 1.388(3) . ?
C51A C56A 1.393(3) . ?
C51A C52A 1.398(3) . ?
C52A C53A 1.381(3) . ?
C53A C54A 1.382(3) . ?
C54A C55A 1.385(3) . ?
C55A C56A 1.391(3) . ?
C61A C62A 1.521(3) . ?
C62A C63A 1.527(3) . ?
C71A C72A 1.529(3) . ?
C72A C73A 1.530(3) . ?
C81A C82A 1.530(3) . ?
C82A C83A 1.531(3) . ?
C91A C92A 1.528(3) . ?
C92A C93A 1.537(4) . ?
C1 C2 1.523(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.407(3) . ?
C4 C5 1.516(3) . ?
C11 C16 1.403(3) . ?
C11 C12 1.406(3) . ?
C12 C13 1.391(3) . ?
C12 C62 1.519(3) . ?
C13 C14 1.381(3) . ?
C14 C15 1.378(3) . ?
C15 C16 1.391(3) . ?
C16 C72 1.523(3) . ?
C21 C22 1.409(3) . ?
C21 C26 1.411(3) . ?
C22 C23 1.391(3) . ?
C22 C82 1.523(3) . ?
C23 C24 1.376(3) . ?
C24 C25 1.382(3) . ?
C25 C26 1.395(3) . ?
C26 C92 1.514(3) . ?
C31 C32 1.391(3) . ?
C31 C36 1.394(3) . ?
C32 C33 1.393(3) . ?
C33 C34 1.375(4) . ?
C34 C35 1.381(3) . ?
C35 C36 1.384(3) . ?
C41 C42 1.379(3) . ?
C41 C46 1.388(3) . ?
C42 C43 1.391(3) . ?
C43 C44 1.365(4) . ?
C44 C45 1.377(3) . ?
C45 C46 1.387(3) . ?
C51 C56 1.382(3) . ?
C51 C52 1.398(3) . ?
C52 C53 1.374(3) . ?
C53 C54 1.379(3) . ?
C54 C55 1.380(3) . ?
C55 C56 1.390(3) . ?
C61 C62 1.524(3) . ?
C62 C63 1.524(3) . ?
C71 C72 1.522(4) . ?
C72 C73 1.533(4) . ?
C81 C82 1.518(3) . ?
C82 C83 1.523(3) . ?
C91 C92 1.522(3) . ?
C92 C93 1.525(3) . ?
