#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:00:12 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298235 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717527.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_7717527
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            'C53 H68 Cu N2 O3 P'
_chemical_formula_weight         875.60
_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
;
2024-09-06 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                104.706(5)
_cell_angle_beta                 90.348(5)
_cell_angle_gamma                101.897(5)
_cell_formula_units_Z            2
_cell_length_a                   11.644(5)
_cell_length_b                   13.759(5)
_cell_length_c                   16.739(6)
_cell_measurement_reflns_used    6344
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.52
_cell_volume                     2533.3(17)
_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 0.998
_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  0.0526
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34092
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.736
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         10746
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0488
_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)+(0.0754P)²+1.4460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1483
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8533
_reflns_number_total             10746
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02681k2.cif
_cod_data_source_block           Cu10
_cod_depositor_comments
'Adding full bibliography for 7717519--7717527.cif.'
_cod_database_code               7717527
_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   0.816
_shelx_estimated_absorpt_t_max   0.893
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
P1 P 0.63455(6) 0.60686(5) 0.34204(4) 0.01812(15) Uani 1 1 d . . . . .
Cu1 Cu 0.70224(3) 0.67459(2) 0.24344(2) 0.01722(10) Uani 1 1 d . . . . .
N1 N 0.70915(19) 0.81376(15) 0.23260(13) 0.0202(4) Uani 1 1 d . . . . .
N2 N 0.75414(18) 0.61491(16) 0.13440(13) 0.0186(4) Uani 1 1 d . . . . .
O1 O 0.15891(18) 0.34206(16) 0.22507(14) 0.0376(5) Uani 1 1 d . . . . .
O2 O 0.9151(2) 0.32995(16) 0.43865(13) 0.0377(5) Uani 1 1 d . . . . .
O3 O 0.5560(2) 0.86775(15) 0.67344(12) 0.0359(5) Uani 1 1 d . . . . .
C1 C 0.7394(3) 0.9481(2) 0.15572(19) 0.0323(7) Uani 1 1 d . . . . .
H1A H 0.677965 0.976265 0.187611 0.049 Uiso 1 1 calc R U . . .
H1B H 0.727837 0.948089 0.097675 0.049 Uiso 1 1 calc R U . . .
H1C H 0.816699 0.990625 0.178154 0.049 Uiso 1 1 calc R U . . .
C2 C 0.7327(2) 0.83826(19) 0.16153(16) 0.0212(5) Uani 1 1 d . . . . .
C3 C 0.7571(2) 0.7694(2) 0.08999(16) 0.0228(5) Uani 1 1 d . . . . .
H3 H 0.763040 0.794482 0.041956 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7741(2) 0.66898(19) 0.07827(16) 0.0201(5) Uani 1 1 d . . . . .
C5 C 0.8230(3) 0.6239(2) -0.00314(17) 0.0299(6) Uani 1 1 d . . . . .
H5A H 0.907686 0.629558 0.005299 0.045 Uiso 1 1 calc R U . . .
H5B H 0.808902 0.661635 -0.043339 0.045 Uiso 1 1 calc R U . . .
H5C H 0.783918 0.551289 -0.024079 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6955(2) 0.89304(18) 0.30409(16) 0.0217(5) Uani 1 1 d . . . . .
C12 C 0.7949(3) 0.95873(19) 0.35047(17) 0.0266(6) Uani 1 1 d . . . . .
C13 C 0.7780(3) 1.0337(2) 0.42029(18) 0.0334(7) Uani 1 1 d . . . . .
H13 H 0.844560 1.078827 0.452447 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6668(3) 1.0438(2) 0.44371(18) 0.0343(7) Uani 1 1 d . . . . .
H14 H 0.657253 1.096439 0.490770 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5692(3) 0.9771(2) 0.39860(18) 0.0300(6) Uani 1 1 d . . . . .
H15 H 0.492809 0.983314 0.415768 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5814(2) 0.90078(19) 0.32820(17) 0.0243(6) Uani 1 1 d . . . . .
C21 C 0.7951(2) 0.52090(19) 0.12127(15) 0.0203(5) Uani 1 1 d . . . . .
C22 C 0.9134(2) 0.5263(2) 0.14425(16) 0.0234(6) Uani 1 1 d . . . . .
C23 C 0.9524(3) 0.4354(2) 0.13722(17) 0.0279(6) Uani 1 1 d . . . . .
H23 H 1.031645 0.438689 0.153692 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8778(3) 0.3409(2) 0.10676(18) 0.0315(7) Uani 1 1 d . . . . .
H24 H 0.905763 0.279588 0.101565 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7617(3) 0.3359(2) 0.08371(18) 0.0289(6) Uani 1 1 d . . . . .
H25 H 0.710592 0.270497 0.062693 0.035 Uiso 1 1 calc R U . . .
C26 C 0.7183(2) 0.4248(2) 0.09077(16) 0.0241(6) Uani 1 1 d . . . . .
C31 C 0.4932(2) 0.51984(18) 0.30638(15) 0.0192(5) Uani 1 1 d . . . . .
C32 C 0.4236(2) 0.53873(19) 0.24637(16) 0.0238(6) Uani 1 1 d . . . . .
H32 H 0.453205 0.593678 0.222265 0.029 Uiso 1 1 calc R U . . .
C33 C 0.3128(2) 0.4794(2) 0.22139(18) 0.0268(6) Uani 1 1 d . . . . .
H33 H 0.266017 0.494535 0.181380 0.032 Uiso 1 1 calc R U . . .
C34 C 0.2693(2) 0.3970(2) 0.25478(17) 0.0251(6) Uani 1 1 d . . . . .
C35 C 0.3376(2) 0.3753(2) 0.31358(17) 0.0254(6) Uani 1 1 d . . . . .
H35 H 0.308823 0.318885 0.336273 0.031 Uiso 1 1 calc R U . . .
C36 C 0.4487(2) 0.43698(19) 0.33879(16) 0.0230(6) Uani 1 1 d . . . . .
H36 H 0.495350 0.422266 0.379128 0.028 Uiso 1 1 calc R U . . .
C37 C 0.1080(3) 0.2612(3) 0.2607(3) 0.0501(9) Uani 1 1 d . . . . .
H37A H 0.157681 0.210425 0.252345 0.075 Uiso 1 1 calc R U . . .
H37B H 0.029540 0.228180 0.234168 0.075 Uiso 1 1 calc R U . . .
H37C H 0.101773 0.289271 0.320053 0.075 Uiso 1 1 calc R U . . .
C41 C 0.7195(2) 0.52598(19) 0.37751(16) 0.0202(5) Uani 1 1 d . . . . .
C42 C 0.7662(3) 0.4562(2) 0.31813(17) 0.0276(6) Uani 1 1 d . . . . .
H42 H 0.754141 0.453020 0.261273 0.033 Uiso 1 1 calc R U . . .
C43 C 0.8296(3) 0.3917(2) 0.34005(18) 0.0321(7) Uani 1 1 d . . . . .
H43 H 0.859327 0.343937 0.298386 0.038 Uiso 1 1 calc R U . . .
C44 C 0.8502(2) 0.3963(2) 0.42365(18) 0.0274(6) Uani 1 1 d . . . . .
C45 C 0.8059(2) 0.4662(2) 0.48400(17) 0.0259(6) Uani 1 1 d . . . . .
H45 H 0.820298 0.470824 0.540914 0.031 Uiso 1 1 calc R U . . .
C46 C 0.7402(2) 0.5296(2) 0.46052(16) 0.0236(6) Uani 1 1 d . . . . .
H46 H 0.708739 0.576240 0.502008 0.028 Uiso 1 1 calc R U . . .
C47 C 0.9330(3) 0.3289(2) 0.52272(19) 0.0388(8) Uani 1 1 d . . . . .
H47A H 0.971633 0.398017 0.555269 0.058 Uiso 1 1 calc R U . . .
H47B H 0.982824 0.280416 0.525725 0.058 Uiso 1 1 calc R U . . .
H47C H 0.857007 0.307651 0.544948 0.058 Uiso 1 1 calc R U . . .
C51 C 0.6008(2) 0.68925(19) 0.43891(16) 0.0205(5) Uani 1 1 d . . . . .
C52 C 0.6857(2) 0.7759(2) 0.48052(17) 0.0259(6) Uani 1 1 d . . . . .
H52 H 0.756702 0.794628 0.455103 0.031 Uiso 1 1 calc R U . . .
C53 C 0.6680(3) 0.8346(2) 0.55766(18) 0.0292(6) Uani 1 1 d . . . . .
H53 H 0.727253 0.892213 0.585191 0.035 Uiso 1 1 calc R U . . .
C54 C 0.5633(3) 0.80950(19) 0.59549(16) 0.0253(6) Uani 1 1 d . . . . .
C55 C 0.4749(2) 0.72837(19) 0.55355(17) 0.0247(6) Uani 1 1 d . . . . .
H55 H 0.401497 0.713405 0.577247 0.030 Uiso 1 1 calc R U . . .
C56 C 0.4948(2) 0.66888(19) 0.47609(16) 0.0221(5) Uani 1 1 d . . . . .
H56 H 0.434236 0.612804 0.447812 0.026 Uiso 1 1 calc R U . . .
C57 C 0.4512(3) 0.8406(2) 0.7145(2) 0.0454(9) Uani 1 1 d . . . . .
H57A H 0.383321 0.848374 0.683574 0.068 Uiso 1 1 calc R U . . .
H57B H 0.457850 0.885945 0.770629 0.068 Uiso 1 1 calc R U . . .
H57C H 0.440653 0.769058 0.717201 0.068 Uiso 1 1 calc R U . . .
C61 C 1.0032(3) 1.0521(3) 0.3370(3) 0.0591(11) Uani 1 1 d . . . . .
H61A H 0.967709 1.094461 0.309276 0.089 Uiso 1 1 calc R U . . .
H61B H 1.077326 1.041654 0.312461 0.089 Uiso 1 1 calc R U . . .
H61C H 1.018383 1.086843 0.396043 0.089 Uiso 1 1 calc R U . . .
C62 C 0.9193(3) 0.9483(2) 0.32640(19) 0.0324(7) Uani 1 1 d . . . . .
H62 H 0.914331 0.910363 0.266575 0.039 Uiso 1 1 calc R U . . .
C63 C 0.9673(3) 0.8851(3) 0.3756(3) 0.0543(10) Uani 1 1 d . . . . .
H63A H 0.966918 0.917616 0.434923 0.082 Uiso 1 1 calc R U . . .
H63B H 1.048014 0.881434 0.361131 0.082 Uiso 1 1 calc R U . . .
H63C H 0.918021 0.815480 0.362651 0.082 Uiso 1 1 calc R U . . .
C71 C 0.4298(3) 0.8723(3) 0.2111(2) 0.0436(8) Uani 1 1 d . . . . .
H71A H 0.404702 0.936137 0.237132 0.065 Uiso 1 1 calc R U . . .
H71B H 0.363287 0.822101 0.178343 0.065 Uiso 1 1 calc R U . . .
H71C H 0.493504 0.886568 0.174953 0.065 Uiso 1 1 calc R U . . .
C72 C 0.4735(2) 0.8288(2) 0.27800(18) 0.0294(6) Uani 1 1 d . . . . .
H72 H 0.497921 0.763806 0.249163 0.035 Uiso 1 1 calc R U . . .
C73 C 0.3726(3) 0.7995(2) 0.3308(2) 0.0385(7) Uani 1 1 d . . . . .
H73A H 0.402560 0.778207 0.376969 0.058 Uiso 1 1 calc R U . . .
H73B H 0.313149 0.742647 0.296867 0.058 Uiso 1 1 calc R U . . .
H73C H 0.337201 0.858989 0.352383 0.058 Uiso 1 1 calc R U . . .
C81 C 1.0355(3) 0.6378(3) 0.27043(19) 0.0426(8) Uani 1 1 d . . . . .
H81A H 0.965359 0.630747 0.302286 0.064 Uiso 1 1 calc R U . . .
H81B H 1.087326 0.705255 0.294022 0.064 Uiso 1 1 calc R U . . .
H81C H 1.077322 0.583535 0.272651 0.064 Uiso 1 1 calc R U . . .
C82 C 0.9989(2) 0.6285(2) 0.18012(18) 0.0295(6) Uani 1 1 d . . . . .
H82 H 0.957034 0.684862 0.179439 0.035 Uiso 1 1 calc R U . . .
C83 C 1.1072(3) 0.6423(3) 0.1290(2) 0.0380(7) Uani 1 1 d . . . . .
H83A H 1.151277 0.589163 0.130342 0.057 Uiso 1 1 calc R U . . .
H83B H 1.157594 0.710410 0.152348 0.057 Uiso 1 1 calc R U . . .
H83C H 1.081932 0.636039 0.071621 0.057 Uiso 1 1 calc R U . . .
C91 C 0.5707(3) 0.3836(3) -0.0300(2) 0.0451(8) Uani 1 1 d . . . . .
H91A H 0.615938 0.438087 -0.052343 0.068 Uiso 1 1 calc R U . . .
H91B H 0.486881 0.373800 -0.045339 0.068 Uiso 1 1 calc R U . . .
H91C H 0.596692 0.319349 -0.052861 0.068 Uiso 1 1 calc R U . . .
C92 C 0.5901(2) 0.4142(2) 0.06407(18) 0.0282(6) Uani 1 1 d . . . . .
H92 H 0.569559 0.482910 0.085323 0.034 Uiso 1 1 calc R U . . .
C93 C 0.5060(3) 0.3366(2) 0.0997(2) 0.0381(7) Uani 1 1 d . . . . .
H93A H 0.424671 0.340261 0.088019 0.057 Uiso 1 1 calc R U . . .
H93B H 0.522549 0.352975 0.159628 0.057 Uiso 1 1 calc R U . . .
H93C H 0.517209 0.267058 0.074080 0.057 Uiso 1 1 calc R U . . .
C5S C 0.6176(9) 0.9788(8) -0.0493(5) 0.084(2) Uani 0.5 1 d D U P A -1
C6S C 0.5511(9) 1.0352(6) 0.0001(5) 0.073(2) Uani 0.5 1 d D U P A -1
H6S1 H 0.472397 0.992832 0.000255 0.109 Uiso 0.5 1 calc R U P A -1
H6S2 H 0.587578 1.059073 0.056510 0.109 Uiso 0.5 1 calc R U P A -1
H6S3 H 0.545062 1.094607 -0.020567 0.109 Uiso 0.5 1 calc R U P A -1
C4S C 0.7318(9) 1.0374(9) -0.0511(6) 0.097(2) Uani 0.5 1 d D U P A -1
H4S1 H 0.768378 1.062028 0.005981 0.116 Uiso 0.5 1 calc R U P A -1
H4S2 H 0.725539 1.098591 -0.070290 0.116 Uiso 0.5 1 calc R U P A -1
C3S C 0.8087(11) 0.9816(12) -0.1042(8) 0.142(4) Uani 0.5 1 d D U P A -1
H3S1 H 0.815895 0.919979 -0.085946 0.171 Uiso 0.5 1 calc R U P A -1
H3S2 H 0.774936 0.958661 -0.162046 0.171 Uiso 0.5 1 calc R U P A -1
C2S C 0.9165(13) 1.0445(14) -0.1000(8) 0.166(4) Uani 0.5 1 d D U P A -1
H2S1 H 0.909514 1.114460 -0.101825 0.199 Uiso 0.5 1 calc R U P A -1
H2S2 H 0.963475 1.016722 -0.146006 0.199 Uiso 0.5 1 calc R U P A -1
C1S C 0.9691(10) 1.0459(11) -0.0209(8) 0.120(4) Uani 0.5 1 d D U P A -1
H1S1 H 1.048155 1.090021 -0.012344 0.180 Uiso 0.5 1 calc R U P A -1
H1S2 H 0.920508 1.072890 0.023418 0.180 Uiso 0.5 1 calc R U P A -1
H1S3 H 0.974072 0.975871 -0.020438 0.180 Uiso 0.5 1 calc R U P A -1
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'
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
C31 P1 C51 102.38(12) . . ?
C31 P1 C41 103.23(12) . . ?
C51 P1 C41 102.61(12) . . ?
C31 P1 Cu1 109.09(9) . . ?
C51 P1 Cu1 119.66(9) . . ?
C41 P1 Cu1 117.70(9) . . ?
N1 Cu1 N2 98.52(9) . . ?
N1 Cu1 P1 128.99(7) . . ?
N2 Cu1 P1 132.05(7) . . ?
C2 N1 C11 119.0(2) . . ?
C2 N1 Cu1 121.61(17) . . ?
C11 N1 Cu1 119.28(16) . . ?
C4 N2 C21 118.7(2) . . ?
C4 N2 Cu1 121.08(17) . . ?
C21 N2 Cu1 118.83(16) . . ?
C34 O1 C37 117.5(2) . . ?
C44 O2 C47 117.1(2) . . ?
C54 O3 C57 117.2(2) . . ?
N1 C2 C3 123.9(2) . . ?
N1 C2 C1 120.2(2) . . ?
C3 C2 C1 115.9(2) . . ?
C2 C3 C4 129.9(2) . . ?
N2 C4 C3 124.3(2) . . ?
N2 C4 C5 120.0(2) . . ?
C3 C4 C5 115.7(2) . . ?
C12 C11 C16 121.0(2) . . ?
C12 C11 N1 120.0(2) . . ?
C16 C11 N1 119.0(2) . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 C62 120.4(3) . . ?
C11 C12 C62 121.3(2) . . ?
C14 C13 C12 121.4(3) . . ?
C13 C14 C15 119.9(3) . . ?
C14 C15 C16 120.9(3) . . ?
C15 C16 C11 118.5(3) . . ?
C15 C16 C72 120.6(3) . . ?
C11 C16 C72 120.9(2) . . ?
C26 C21 C22 120.1(2) . . ?
C26 C21 N2 121.2(2) . . ?
C22 C21 N2 118.6(2) . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 C82 118.8(2) . . ?
C21 C22 C82 122.0(2) . . ?
C24 C23 C22 121.0(3) . . ?
C23 C24 C25 119.7(3) . . ?
C24 C25 C26 121.3(3) . . ?
C25 C26 C21 118.7(3) . . ?
C25 C26 C92 118.9(2) . . ?
C21 C26 C92 122.4(2) . . ?
C36 C31 C32 118.0(2) . . ?
C36 C31 P1 122.9(2) . . ?
C32 C31 P1 119.05(19) . . ?
C33 C32 C31 121.3(2) . . ?
C32 C33 C34 120.0(3) . . ?
O1 C34 C35 124.7(2) . . ?
O1 C34 C33 115.4(2) . . ?
C35 C34 C33 119.9(2) . . ?
C36 C35 C34 119.2(2) . . ?
C35 C36 C31 121.6(2) . . ?
C42 C41 C46 117.8(2) . . ?
C42 C41 P1 118.2(2) . . ?
C46 C41 P1 124.0(2) . . ?
C43 C42 C41 121.5(3) . . ?
C42 C43 C44 120.2(3) . . ?
O2 C44 C45 125.1(3) . . ?
O2 C44 C43 115.5(2) . . ?
C45 C44 C43 119.4(3) . . ?
C44 C45 C46 119.6(3) . . ?
C45 C46 C41 121.6(2) . . ?
C56 C51 C52 117.3(2) . . ?
C56 C51 P1 123.2(2) . . ?
C52 C51 P1 119.5(2) . . ?
C53 C52 C51 121.2(3) . . ?
C52 C53 C54 120.3(3) . . ?
O3 C54 C55 123.9(3) . . ?
O3 C54 C53 116.4(2) . . ?
C55 C54 C53 119.7(2) . . ?
C54 C55 C56 119.2(3) . . ?
C51 C56 C55 122.0(2) . . ?
C63 C62 C61 110.4(3) . . ?
C63 C62 C12 110.5(3) . . ?
C61 C62 C12 112.5(3) . . ?
C16 C72 C73 113.5(3) . . ?
C16 C72 C71 112.1(2) . . ?
C73 C72 C71 109.7(3) . . ?
C22 C82 C81 109.9(3) . . ?
C22 C82 C83 112.2(2) . . ?
C81 C82 C83 110.8(2) . . ?
C26 C92 C91 111.3(2) . . ?
C26 C92 C93 112.6(2) . . ?
C91 C92 C93 109.3(2) . . ?
C6S C5S C4S 111.0(9) . . ?
C5S C4S C3S 114.2(11) . . ?
C2S C3S C4S 109.2(13) . . ?
C3S C2S C1S 103.6(13) . . ?
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
P1 C31 1.820(3) . ?
P1 C51 1.824(3) . ?
P1 C41 1.831(3) . ?
P1 Cu1 2.1697(9) . ?
Cu1 N1 1.954(2) . ?
Cu1 N2 1.957(2) . ?
N1 C2 1.332(3) . ?
N1 C11 1.435(3) . ?
N2 C4 1.333(3) . ?
N2 C21 1.435(3) . ?
O1 C34 1.368(3) . ?
O1 C37 1.418(4) . ?
O2 C44 1.366(3) . ?
O2 C47 1.425(4) . ?
O3 C54 1.361(3) . ?
O3 C57 1.433(4) . ?
C1 C2 1.525(4) . ?
C2 C3 1.397(4) . ?
C3 C4 1.401(4) . ?
C4 C5 1.514(4) . ?
C11 C12 1.400(4) . ?
C11 C16 1.409(4) . ?
C12 C13 1.394(4) . ?
C12 C62 1.531(4) . ?
C13 C14 1.380(5) . ?
C14 C15 1.382(4) . ?
C15 C16 1.395(4) . ?
C16 C72 1.522(4) . ?
C21 C26 1.404(4) . ?
C21 C22 1.410(4) . ?
C22 C23 1.394(4) . ?
C22 C82 1.521(4) . ?
C23 C24 1.377(4) . ?
C24 C25 1.387(4) . ?
C25 C26 1.397(4) . ?
C26 C92 1.523(4) . ?
C31 C36 1.392(4) . ?
C31 C32 1.394(4) . ?
C32 C33 1.375(4) . ?
C33 C34 1.394(4) . ?
C34 C35 1.389(4) . ?
C35 C36 1.389(4) . ?
C41 C42 1.394(4) . ?
C41 C46 1.395(4) . ?
C42 C43 1.377(4) . ?
C43 C44 1.402(4) . ?
C44 C45 1.389(4) . ?
C45 C46 1.395(4) . ?
C51 C56 1.395(4) . ?
C51 C52 1.403(4) . ?
C52 C53 1.380(4) . ?
C53 C54 1.397(4) . ?
C54 C55 1.385(4) . ?
C55 C56 1.396(4) . ?
C61 C62 1.522(4) . ?
C62 C63 1.518(5) . ?
C71 C72 1.526(4) . ?
C72 C73 1.523(4) . ?
C81 C82 1.534(4) . ?
C82 C83 1.535(4) . ?
C91 C92 1.526(4) . ?
C92 C93 1.533(4) . ?
C5S C6S 1.347(11) . ?
C5S C4S 1.410(11) . ?
C4S C3S 1.459(12) . ?
C3S C2S 1.361(13) . ?
C2S C1S 1.449(13) . ?
