#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:39:29 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061837.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_7061837
loop_
_publ_author_name
'Castro, Jesús'
'Ferraro, Valentina'
'Bortoluzzi, Marco'
_publ_section_title
;
 Visible-emitting Cu(i) complexes with N-functionalized
 benzotriazole-based ligands
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18938
_journal_page_last               18951
_journal_paper_doi               10.1039/D2NJ03165E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C57 H42 Cu N6 O3 P2, B F4, C4 H10 O'
_chemical_formula_sum            'C61 H52 B Cu F4 N6 O4 P2'
_chemical_formula_weight         1145.37
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-23 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                96.034(2)
_cell_angle_beta                 105.307(2)
_cell_angle_gamma                106.960(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3664(5)
_cell_length_b                   12.6813(6)
_cell_length_c                   20.9098(10)
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.41
_cell_volume                     2725.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            168957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         1.970
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.7134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         13508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0298
_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)+(0.0323P)²+1.6825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12432
_reflns_number_total             13508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03165e3.cif
_cod_data_source_block           CuPhO-trz-btzDPEphos
_cod_depositor_comments
'Adding full bibliography for 7061834--7061843.cif.'
_cod_database_code               7061837
_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   0.914
_shelx_estimated_absorpt_t_max   0.960
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
Cu Cu 0.76905(2) 0.62955(2) 0.26137(2) 0.01479(4) Uani 1 1 d . . . . .
P2 P 0.86178(3) 0.57619(3) 0.35565(2) 0.01491(6) Uani 1 1 d . . . . .
P1 P 0.63650(3) 0.72266(3) 0.28072(2) 0.01459(6) Uani 1 1 d . . . . .
O1 O 0.57295(9) 0.52633(8) 0.33815(4) 0.01772(17) Uani 1 1 d . . . . .
N1 N 0.84539(11) 0.62250(9) 0.13926(5) 0.0180(2) Uani 1 1 d . . . . .
N2 N 0.89079(10) 0.68516(9) 0.20405(5) 0.0180(2) Uani 1 1 d . . . . .
N3 N 1.00112(11) 0.76055(9) 0.21245(6) 0.0205(2) Uani 1 1 d . . . . .
C4 C 1.03160(13) 0.74894(11) 0.15268(7) 0.0207(3) Uani 1 1 d . . . . .
C5 C 1.14044(14) 0.81071(12) 0.13678(8) 0.0261(3) Uani 1 1 d . . . . .
H5 H 1.208619 0.870353 0.169042 0.031 Uiso 1 1 calc R U . . .
C6 C 1.14413(15) 0.78103(13) 0.07219(8) 0.0306(3) Uani 1 1 d . . . . .
H6 H 1.215867 0.821888 0.059409 0.037 Uiso 1 1 calc R U . . .
C7 C 1.04378(16) 0.69137(13) 0.02465(8) 0.0320(3) Uani 1 1 d . . . . .
H7 H 1.049837 0.673662 -0.019397 0.038 Uiso 1 1 calc R U . . .
C8 C 0.93690(15) 0.62841(13) 0.04003(7) 0.0283(3) Uani 1 1 d . . . . .
H8 H 0.870187 0.567142 0.008209 0.034 Uiso 1 1 calc R U . . .
C9 C 0.93303(13) 0.66045(11) 0.10527(7) 0.0205(3) Uani 1 1 d . . . . .
N11 N 0.68084(10) 0.51130(9) 0.17146(5) 0.0162(2) Uani 1 1 d . . . . .
C12 C 0.72924(12) 0.53307(10) 0.12068(6) 0.0175(2) Uani 1 1 d . . . . .
N13 N 0.68132(12) 0.48132(10) 0.05672(6) 0.0229(2) Uani 1 1 d . . . . .
C14 C 0.57248(14) 0.39431(11) 0.04572(7) 0.0219(3) Uani 1 1 d . . . . .
N15 N 0.51379(11) 0.36137(9) 0.09031(5) 0.0189(2) Uani 1 1 d . . . . .
C16 C 0.57310(12) 0.42142(10) 0.15232(6) 0.0171(2) Uani 1 1 d . . . . .
O11 O 0.52170(11) 0.33810(9) -0.01808(5) 0.0314(2) Uani 1 1 d . . . . .
C111 C 0.41825(15) 0.23422(12) -0.03242(7) 0.0290(3) Uani 1 1 d . . . . .
C112 C 0.29817(16) 0.23344(13) -0.03136(8) 0.0327(3) Uani 1 1 d . . . . .
H112 H 0.282932 0.301494 -0.019336 0.039 Uiso 1 1 calc R U . . .
C113 C 0.19867(16) 0.13016(14) -0.04839(9) 0.0371(4) Uani 1 1 d . . . . .
H113 H 0.114512 0.127292 -0.047809 0.045 Uiso 1 1 calc R U . . .
C114 C 0.22232(18) 0.03218(14) -0.06609(9) 0.0419(4) Uani 1 1 d . . . . .
H114 H 0.154315 -0.037999 -0.077771 0.050 Uiso 1 1 calc R U . . .
C115 C 0.3439(2) 0.03580(16) -0.06686(12) 0.0518(5) Uani 1 1 d . . . . .
H115 H 0.359618 -0.031946 -0.079045 0.062 Uiso 1 1 calc R U . . .
C116 C 0.44442(19) 0.13842(16) -0.04984(10) 0.0453(5) Uani 1 1 d . . . . .
H116 H 0.528743 0.141706 -0.050331 0.054 Uiso 1 1 calc R U . . .
O12 O 0.52481(9) 0.39360(8) 0.20185(5) 0.02101(19) Uani 1 1 d . . . . .
C121 C 0.41311(13) 0.29593(11) 0.18325(7) 0.0203(3) Uani 1 1 d . . . . .
C122 C 0.29759(14) 0.30989(13) 0.18266(8) 0.0274(3) Uani 1 1 d . . . . .
H122 H 0.293283 0.382436 0.195552 0.033 Uiso 1 1 calc R U . . .
C123 C 0.18672(15) 0.21494(14) 0.16268(9) 0.0327(3) Uani 1 1 d . . . . .
H123 H 0.105489 0.222252 0.161771 0.039 Uiso 1 1 calc R U . . .
C124 C 0.19516(15) 0.10989(14) 0.14414(9) 0.0334(3) Uani 1 1 d . . . . .
H124 H 0.119452 0.045297 0.130064 0.040 Uiso 1 1 calc R U . . .
C125 C 0.31365(16) 0.09875(13) 0.14607(9) 0.0313(3) Uani 1 1 d . . . . .
H125 H 0.318717 0.026373 0.133571 0.038 Uiso 1 1 calc R U . . .
C126 C 0.42487(14) 0.19223(12) 0.16607(8) 0.0249(3) Uani 1 1 d . . . . .
H126 H 0.506579 0.185159 0.167906 0.030 Uiso 1 1 calc R U . . .
C21 C 0.46676(12) 0.65892(11) 0.23004(6) 0.0173(2) Uani 1 1 d . . . . .
C22 C 0.36402(13) 0.63667(12) 0.25687(7) 0.0216(3) Uani 1 1 d . . . . .
H22 H 0.380745 0.654420 0.304392 0.026 Uiso 1 1 calc R U . . .
C23 C 0.23704(13) 0.58857(13) 0.21438(8) 0.0261(3) Uani 1 1 d . . . . .
H23 H 0.167511 0.573672 0.232992 0.031 Uiso 1 1 calc R U . . .
C24 C 0.21197(14) 0.56245(14) 0.14511(8) 0.0300(3) Uani 1 1 d . . . . .
H24 H 0.125390 0.528438 0.116275 0.036 Uiso 1 1 calc R U . . .
C25 C 0.31339(14) 0.58596(14) 0.11776(7) 0.0306(3) Uani 1 1 d . . . . .
H25 H 0.296003 0.569755 0.070130 0.037 Uiso 1 1 calc R U . . .
C26 C 0.44005(13) 0.63310(12) 0.15991(7) 0.0229(3) Uani 1 1 d . . . . .
H26 H 0.509177 0.647950 0.141003 0.027 Uiso 1 1 calc R U . . .
C31 C 0.67096(13) 0.86885(11) 0.27193(6) 0.0188(2) Uani 1 1 d . . . . .
C32 C 0.58070(15) 0.92364(12) 0.27221(8) 0.0276(3) Uani 1 1 d . . . . .
H32 H 0.499783 0.884522 0.277457 0.033 Uiso 1 1 calc R U . . .
C33 C 0.60869(17) 1.03480(13) 0.26487(8) 0.0334(3) Uani 1 1 d . . . . .
H33 H 0.547773 1.072093 0.266236 0.040 Uiso 1 1 calc R U . . .
C34 C 0.72481(18) 1.09160(13) 0.25556(9) 0.0353(4) Uani 1 1 d . . . . .
H34 H 0.743465 1.167646 0.250297 0.042 Uiso 1 1 calc R U . . .
C35 C 0.81345(17) 1.03782(14) 0.25393(9) 0.0359(4) Uani 1 1 d . . . . .
H35 H 0.892657 1.076620 0.246814 0.043 Uiso 1 1 calc R U . . .
C36 C 0.78764(14) 0.92658(12) 0.26267(8) 0.0265(3) Uani 1 1 d . . . . .
H36 H 0.849844 0.890371 0.262280 0.032 Uiso 1 1 calc R U . . .
C41 C 0.63023(12) 0.72430(11) 0.36702(6) 0.0170(2) Uani 1 1 d . . . . .
C42 C 0.60099(12) 0.62042(11) 0.38732(6) 0.0174(2) Uani 1 1 d . . . . .
C43 C 0.59688(13) 0.61169(13) 0.45225(7) 0.0223(3) Uani 1 1 d . . . . .
H43 H 0.574496 0.540242 0.464649 0.027 Uiso 1 1 calc R U . . .
C44 C 0.62599(14) 0.70897(14) 0.49872(7) 0.0264(3) Uani 1 1 d . . . . .
H44 H 0.623612 0.704055 0.543409 0.032 Uiso 1 1 calc R U . . .
C45 C 0.65860(14) 0.81358(13) 0.48093(7) 0.0258(3) Uani 1 1 d . . . . .
H45 H 0.679959 0.879864 0.513496 0.031 Uiso 1 1 calc R U . . .
C46 C 0.65989(13) 0.82098(12) 0.41504(7) 0.0212(3) Uani 1 1 d . . . . .
H46 H 0.681172 0.892557 0.402735 0.025 Uiso 1 1 calc R U . . .
C51 C 0.75142(12) 0.45659(11) 0.37628(6) 0.0167(2) Uani 1 1 d . . . . .
C52 C 0.61920(12) 0.44201(11) 0.36071(6) 0.0176(2) Uani 1 1 d . . . . .
C53 C 0.53009(13) 0.34357(12) 0.36469(7) 0.0222(3) Uani 1 1 d . . . . .
H53 H 0.440524 0.334516 0.351566 0.027 Uiso 1 1 calc R U . . .
C54 C 0.57231(14) 0.25811(12) 0.38797(7) 0.0243(3) Uani 1 1 d . . . . .
H54 H 0.511836 0.190590 0.391136 0.029 Uiso 1 1 calc R U . . .
C55 C 0.70332(14) 0.27200(12) 0.40655(7) 0.0227(3) Uani 1 1 d . . . . .
H55 H 0.732976 0.214853 0.423831 0.027 Uiso 1 1 calc R U . . .
C56 C 0.79119(13) 0.36942(11) 0.39992(7) 0.0196(2) Uani 1 1 d . . . . .
H56 H 0.880311 0.377008 0.411704 0.024 Uiso 1 1 calc R U . . .
C61 C 0.99985(12) 0.52892(11) 0.35759(6) 0.0180(2) Uani 1 1 d . . . . .
C62 C 0.98413(14) 0.44359(12) 0.30481(7) 0.0242(3) Uani 1 1 d . . . . .
H62 H 0.904157 0.412876 0.269457 0.029 Uiso 1 1 calc R U . . .
C63 C 1.08546(16) 0.40364(14) 0.30402(9) 0.0316(3) Uani 1 1 d . . . . .
H63 H 1.074076 0.344407 0.268697 0.038 Uiso 1 1 calc R U . . .
C64 C 1.20349(15) 0.45036(14) 0.35492(9) 0.0332(3) Uani 1 1 d . . . . .
H64 H 1.272852 0.423375 0.354083 0.040 Uiso 1 1 calc R U . . .
C65 C 1.22024(14) 0.53570(14) 0.40659(8) 0.0302(3) Uani 1 1 d . . . . .
H65 H 1.301421 0.567999 0.440924 0.036 Uiso 1 1 calc R U . . .
C66 C 1.11847(13) 0.57470(12) 0.40861(7) 0.0233(3) Uani 1 1 d . . . . .
H66 H 1.129828 0.632529 0.444764 0.028 Uiso 1 1 calc R U . . .
C71 C 0.92658(12) 0.68969(11) 0.42962(6) 0.0170(2) Uani 1 1 d . . . . .
C72 C 0.91941(13) 0.67418(12) 0.49375(7) 0.0202(2) Uani 1 1 d . . . . .
H72 H 0.875246 0.601887 0.500104 0.024 Uiso 1 1 calc R U . . .
C73 C 0.97688(14) 0.76450(13) 0.54850(7) 0.0252(3) Uani 1 1 d . . . . .
H73 H 0.970490 0.753849 0.591918 0.030 Uiso 1 1 calc R U . . .
C74 C 1.04327(14) 0.86969(13) 0.53985(7) 0.0270(3) Uani 1 1 d . . . . .
H74 H 1.083363 0.930797 0.577433 0.032 Uiso 1 1 calc R U . . .
C75 C 1.05131(14) 0.88596(12) 0.47613(8) 0.0253(3) Uani 1 1 d . . . . .
H75 H 1.097235 0.958052 0.470249 0.030 Uiso 1 1 calc R U . . .
C76 C 0.99217(13) 0.79679(11) 0.42118(7) 0.0212(3) Uani 1 1 d . . . . .
H76 H 0.996220 0.808490 0.377563 0.025 Uiso 1 1 calc R U . . .
B B 0.82557(16) 0.29267(14) 0.12872(9) 0.0269(3) Uani 1 1 d . . . . .
F1 F 0.74042(8) 0.29566(7) 0.16589(4) 0.02731(18) Uani 1 1 d . . . . .
F2 F 0.90627(9) 0.40240(8) 0.13425(5) 0.0348(2) Uani 1 1 d . . . . .
F3 F 0.90003(9) 0.22855(8) 0.15562(6) 0.0426(2) Uani 1 1 d . . . . .
F4 F 0.75474(10) 0.24608(9) 0.06150(5) 0.0436(3) Uani 1 1 d . . . . .
O1S O 0.72750(14) 1.01036(12) 0.62314(7) 0.0495(3) Uani 1 1 d . . . . .
C2S C 0.8254(2) 0.8861(2) 0.67366(11) 0.0586(6) Uani 1 1 d . . . . .
H2S1 H 0.756689 0.821297 0.642075 0.088 Uiso 1 1 calc R U . . .
H2S2 H 0.857386 0.864227 0.716798 0.088 Uiso 1 1 calc R U . . .
H2S3 H 0.896564 0.911537 0.654642 0.088 Uiso 1 1 calc R U . . .
C1S C 0.7732(2) 0.9791(2) 0.68502(10) 0.0629(7) Uani 1 1 d . . . . .
H1S1 H 0.701841 0.954013 0.704638 0.075 Uiso 1 1 calc R U . . .
H1S2 H 0.842081 1.044477 0.717274 0.075 Uiso 1 1 calc R U . . .
C4S C 0.6469(2) 1.1359(2) 0.56370(18) 0.0759(9) Uani 1 1 d . . . . .
H4S1 H 0.719137 1.152927 0.544859 0.114 Uiso 1 1 calc R U . . .
H4S2 H 0.620761 1.202412 0.569688 0.114 Uiso 1 1 calc R U . . .
H4S3 H 0.573806 1.073546 0.532702 0.114 Uiso 1 1 calc R U . . .
C3S C 0.6878(3) 1.1039(2) 0.62967(17) 0.0800(9) Uani 1 1 d . . . . .
H3S1 H 0.759858 1.167690 0.661413 0.096 Uiso 1 1 calc R U . . .
H3S2 H 0.614825 1.086648 0.648697 0.096 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
N11 Cu N2 77.46(4) . . ?
N11 Cu P2 118.95(3) . . ?
N2 Cu P2 114.54(3) . . ?
N11 Cu P1 110.97(3) . . ?
N2 Cu P1 120.88(3) . . ?
P2 Cu P1 110.717(13) . . ?
C71 P2 C61 102.69(6) . . ?
C71 P2 C51 106.99(6) . . ?
C61 P2 C51 102.00(6) . . ?
C71 P2 Cu 112.27(4) . . ?
C61 P2 Cu 118.04(4) . . ?
C51 P2 Cu 113.57(4) . . ?
C31 P1 C41 104.42(6) . . ?
C31 P1 C21 102.47(6) . . ?
C41 P1 C21 102.89(6) . . ?
C31 P1 Cu 119.70(4) . . ?
C41 P1 Cu 109.86(4) . . ?
C21 P1 Cu 115.68(4) . . ?
C42 O1 C52 115.46(10) . . ?
C9 N1 N2 109.67(10) . . ?
C9 N1 C12 131.86(11) . . ?
N2 N1 C12 118.38(10) . . ?
N3 N2 N1 109.26(10) . . ?
N3 N2 Cu 137.95(9) . . ?
N1 N2 Cu 112.73(8) . . ?
N2 N3 C4 108.14(11) . . ?
N3 C4 C9 109.32(11) . . ?
N3 C4 C5 129.64(12) . . ?
C9 C4 C5 121.05(12) . . ?
C6 C5 C4 116.96(13) . . ?
C5 C6 C7 121.47(13) . . ?
C8 C7 C6 122.18(13) . . ?
C7 C8 C9 115.88(13) . . ?
N1 C9 C4 103.61(11) . . ?
N1 C9 C8 133.95(13) . . ?
C4 C9 C8 122.44(12) . . ?
C12 N11 C16 112.43(11) . . ?
C12 N11 Cu 116.29(8) . . ?
C16 N11 Cu 130.82(9) . . ?
N13 C12 N11 128.42(12) . . ?
N13 C12 N1 117.26(11) . . ?
N11 C12 N1 114.32(11) . . ?
C12 N13 C14 111.65(11) . . ?
N15 C14 O11 119.02(12) . . ?
N15 C14 N13 127.16(12) . . ?
O11 C14 N13 113.82(12) . . ?
C14 N15 C16 114.28(11) . . ?
N15 C16 O12 119.51(11) . . ?
N15 C16 N11 125.96(12) . . ?
O12 C16 N11 114.52(11) . . ?
C14 O11 C111 117.74(11) . . ?
C112 C111 C116 122.86(15) . . ?
C112 C111 O11 120.31(15) . . ?
C116 C111 O11 116.77(15) . . ?
C111 C112 C113 118.30(16) . . ?
C114 C113 C112 120.10(17) . . ?
C115 C114 C113 120.20(16) . . ?
C114 C115 C116 120.36(18) . . ?
C111 C116 C115 118.19(18) . . ?
C16 O12 C121 115.54(10) . . ?
C122 C121 C126 123.08(13) . . ?
C122 C121 O12 117.84(12) . . ?
C126 C121 O12 119.08(12) . . ?
C121 C122 C123 118.33(14) . . ?
C124 C123 C122 119.91(14) . . ?
C125 C124 C123 120.21(14) . . ?
C124 C125 C126 120.61(15) . . ?
C121 C126 C125 117.85(13) . . ?
C22 C21 C26 118.94(12) . . ?
C22 C21 P1 124.12(10) . . ?
C26 C21 P1 116.93(10) . . ?
C23 C22 C21 120.37(13) . . ?
C24 C23 C22 120.13(13) . . ?
C23 C24 C25 119.99(13) . . ?
C26 C25 C24 120.06(14) . . ?
C25 C26 C21 120.50(13) . . ?
C36 C31 C32 119.06(13) . . ?
C36 C31 P1 119.57(10) . . ?
C32 C31 P1 121.34(10) . . ?
C33 C32 C31 120.31(14) . . ?
C34 C33 C32 120.28(15) . . ?
C35 C34 C33 119.91(14) . . ?
C34 C35 C36 120.41(15) . . ?
C31 C36 C35 120.00(14) . . ?
C46 C41 C42 118.00(12) . . ?
C46 C41 P1 125.06(10) . . ?
C42 C41 P1 116.82(9) . . ?
C43 C42 O1 121.85(12) . . ?
C43 C42 C41 121.92(12) . . ?
O1 C42 C41 116.22(11) . . ?
C44 C43 C42 118.78(13) . . ?
C43 C44 C45 120.91(13) . . ?
C44 C45 C46 119.70(13) . . ?
C45 C46 C41 120.65(13) . . ?
C56 C51 C52 116.95(11) . . ?
C56 C51 P2 121.93(10) . . ?
C52 C51 P2 120.64(9) . . ?
C53 C52 O1 117.85(11) . . ?
C53 C52 C51 121.98(12) . . ?
O1 C52 C51 120.13(11) . . ?
C52 C53 C54 119.72(12) . . ?
C55 C54 C53 119.62(13) . . ?
C54 C55 C56 120.08(12) . . ?
C55 C56 C51 121.54(12) . . ?
C66 C61 C62 119.46(12) . . ?
C66 C61 P2 122.99(10) . . ?
C62 C61 P2 117.54(10) . . ?
C63 C62 C61 120.02(14) . . ?
C62 C63 C64 120.00(15) . . ?
C65 C64 C63 120.26(14) . . ?
C64 C65 C66 120.18(14) . . ?
C65 C66 C61 120.06(14) . . ?
C72 C71 C76 119.17(12) . . ?
C72 C71 P2 123.66(10) . . ?
C76 C71 P2 117.10(10) . . ?
C73 C72 C71 120.16(13) . . ?
C74 C73 C72 120.24(13) . . ?
C73 C74 C75 120.04(13) . . ?
C76 C75 C74 119.96(14) . . ?
C75 C76 C71 120.42(13) . . ?
F4 B F3 110.88(13) . . ?
F4 B F1 109.07(13) . . ?
F3 B F1 108.49(13) . . ?
F4 B F2 109.91(13) . . ?
F3 B F2 109.50(13) . . ?
F1 B F2 108.95(12) . . ?
C3S O1S C1S 113.49(19) . . ?
O1S C1S C2S 109.42(16) . . ?
O1S C3S C4S 111.0(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
Cu N11 2.0792(10) . ?
Cu N2 2.0814(11) . ?
Cu P2 2.2482(3) . ?
Cu P1 2.2555(3) . ?
P2 C71 1.8217(13) . ?
P2 C61 1.8288(13) . ?
P2 C51 1.8367(13) . ?
P1 C31 1.8194(13) . ?
P1 C41 1.8227(13) . ?
P1 C21 1.8247(13) . ?
O1 C42 1.3890(16) . ?
O1 C52 1.3948(15) . ?
N1 C9 1.3765(16) . ?
N1 N2 1.3779(14) . ?
N1 C12 1.3939(16) . ?
N2 N3 1.2910(15) . ?
N3 C4 1.3868(17) . ?
C4 C9 1.3940(18) . ?
C4 C5 1.4004(18) . ?
C5 C6 1.378(2) . ?
C6 C7 1.410(2) . ?
C7 C8 1.382(2) . ?
C8 C9 1.3978(18) . ?
N11 C12 1.3371(16) . ?
N11 C16 1.3380(16) . ?
C12 N13 1.3185(16) . ?
N13 C14 1.3419(17) . ?
C14 N15 1.3178(17) . ?
C14 O11 1.3321(16) . ?
N15 C16 1.3217(16) . ?
C16 O12 1.3276(15) . ?
O11 C111 1.4265(17) . ?
C111 C112 1.368(2) . ?
C111 C116 1.368(3) . ?
C112 C113 1.395(2) . ?
C113 C114 1.380(3) . ?
C114 C115 1.374(3) . ?
C115 C116 1.395(2) . ?
O12 C121 1.4206(15) . ?
C121 C122 1.3723(19) . ?
C121 C126 1.380(2) . ?
C122 C123 1.394(2) . ?
C123 C124 1.386(2) . ?
C124 C125 1.385(2) . ?
C125 C126 1.386(2) . ?
C21 C22 1.3946(18) . ?
C21 C26 1.3983(18) . ?
C22 C23 1.3928(19) . ?
C23 C24 1.384(2) . ?
C24 C25 1.389(2) . ?
C25 C26 1.3872(19) . ?
C31 C36 1.3897(19) . ?
C31 C32 1.3977(19) . ?
C32 C33 1.386(2) . ?
C33 C34 1.382(2) . ?
C34 C35 1.377(2) . ?
C35 C36 1.397(2) . ?
C41 C46 1.3952(18) . ?
C41 C42 1.4010(18) . ?
C42 C43 1.3857(17) . ?
C43 C44 1.384(2) . ?
C44 C45 1.388(2) . ?
C45 C46 1.3942(19) . ?
C51 C56 1.3997(18) . ?
C51 C52 1.4021(17) . ?
C52 C53 1.3856(18) . ?
C53 C54 1.3903(19) . ?
C54 C55 1.3880(19) . ?
C55 C56 1.3901(19) . ?
C61 C66 1.3953(18) . ?
C61 C62 1.3974(19) . ?
C62 C63 1.390(2) . ?
C63 C64 1.391(2) . ?
C64 C65 1.379(2) . ?
C65 C66 1.3926(19) . ?
C71 C72 1.3955(18) . ?
C71 C76 1.4002(18) . ?
C72 C73 1.3935(19) . ?
C73 C74 1.385(2) . ?
C74 C75 1.392(2) . ?
C75 C76 1.3879(19) . ?
B F4 1.387(2) . ?
B F3 1.393(2) . ?
B F1 1.3981(18) . ?
B F2 1.3988(18) . ?
O1S C3S 1.393(3) . ?
O1S C1S 1.405(3) . ?
C2S C1S 1.492(4) . ?
C4S C3S 1.474(4) . ?
