#------------------------------------------------------------------------------
#$Date: 2021-11-03 02:03:18 +0200 (Wed, 03 Nov 2021) $
#$Revision: 270220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708688.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_7708688
loop_
_publ_author_name
'Meyer, Marco'
'Mardegan, Lorenzo'
'Tordera, Daniel'
'Prescimone, Alessandro'
'Sessolo, Michele'
'Bolink, Henk J.'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
_publ_section_title
;
 A counterion study of a series of [Cu(PP)(NN)][A] compounds with
 bis(phosphane) and 6-methyl and 6,6'-dimethyl-substituted 2,2'-bipyridine
 ligands for light-emitting electrochemical cells
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03239A
_journal_year                    2021
_chemical_formula_moiety
'C50 H42 Cu N2 O P2, F6 P, 0.5(C H2 Cl2), C4 H10 O'
_chemical_formula_sum            'C54.5 H53 Cl Cu F6 N2 O2 P3'
_chemical_formula_weight         1073.89
_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_date             2020-03-02
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-01 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                109.125(2)
_cell_angle_beta                 96.617(2)
_cell_angle_gamma                109.348(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0667(8)
_cell_length_b                   15.0405(11)
_cell_length_c                   18.1887(14)
_cell_measurement_reflns_used    8124
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.231
_cell_measurement_theta_min      4.35
_cell_volume                     2612.4(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33044
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.240
_diffrn_reflns_theta_min         3.389
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.467
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0742 before and 0.0396 after correction.
The Ratio of minimum to maximum transmission is 0.8488.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             1110
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and Et2O  by solvent layering'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.634
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         9401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1092P)²+4.5727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9314
_reflns_number_total             9401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03239a2.cif
_cod_data_source_block           mem040_150k_0m
_cod_original_formula_sum        'C54.50 H53 Cl Cu F6 N2 O2 P3'
_cod_database_code               7708688
_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_max   0.665
_shelx_estimated_absorpt_t_min   0.601
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl2(0.5) Cl1(0.5) C55(0.5) H55A(0.5) H55B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C55(H55A,H55B), C53(H53A,H53B)
3.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C42(H42), C44(H44), C20(H20), C19(H19), C28(H28), C29(H29),
 C34(H34), C46(H46), C27(H27), C13(H13), C41(H41), C43(H43), C23(H23), C11(H11),
  C35(H35), C21(H21), C15(H15), C17(H17), C36(H36), C50(H50), C14(H14),
 C48(H48), C10(H10), C16(H16), C22(H22), C49(H49), C3(H3), C8(H8), C47(H47),
 C9(H9), C5(H5), C4(H4)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C1(H1A,H1B,H1C), C54(H54A,H54B,
 H54C), C52(H52A,H52B,H52C)
;
_olex2_date_sample_data_collection 2020-02-29
_olex2_date_sample_submission    2020-01-25
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id MEM040_150K
_olex2_submission_special_instructions 'No special instructions were received'
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 0.68526(4) 0.66124(3) 0.33507(2) 0.02092(15) Uani 1 1 d . . . . .
P2 P 0.53014(7) 0.68447(5) 0.40018(4) 0.01990(18) Uani 1 1 d . . . . .
P1 P 0.61337(7) 0.60206(5) 0.19955(4) 0.02095(18) Uani 1 1 d . . . . .
P3 P 0.83012(8) 1.14197(6) 0.34197(5) 0.0306(2) Uani 1 1 d . . . . .
Cl2 Cl 0.9943(2) 0.92275(16) 0.05968(11) 0.0531(5) Uani 0.5 1 d . . P . .
Cl1 Cl 1.0205(2) 0.87799(15) 0.20274(10) 0.0534(5) Uani 0.5 1 d . . P . .
O1 O 0.3769(2) 0.51944(15) 0.24823(12) 0.0227(4) Uani 1 1 d . . . . .
F1 F 0.6909(2) 1.09400(18) 0.27811(14) 0.0492(6) Uani 1 1 d . . . . .
F2 F 0.9702(2) 1.19078(19) 0.40567(14) 0.0474(5) Uani 1 1 d . . . . .
F3 F 0.7784(2) 1.2140(2) 0.40424(15) 0.0539(6) Uani 1 1 d . . . . .
F4 F 0.8831(2) 1.22848(19) 0.30709(16) 0.0533(6) Uani 1 1 d . . . . .
F5 F 0.8842(3) 1.0721(2) 0.27955(17) 0.0587(7) Uani 1 1 d . . . . .
F6 F 0.7785(3) 1.0564(2) 0.37670(19) 0.0640(7) Uani 1 1 d . . . . .
N2 N 0.8629(3) 0.7832(2) 0.37679(16) 0.0282(6) Uani 1 1 d . . . . .
N1 N 0.8051(3) 0.5926(2) 0.36767(15) 0.0280(6) Uani 1 1 d . . . . .
C39 C 0.5839(3) 0.7570(2) 0.50864(17) 0.0217(6) Uani 1 1 d . . . . .
C18 C 0.5303(3) 0.6713(2) 0.16193(17) 0.0230(6) Uani 1 1 d . . . . .
C45 C 0.4468(3) 0.7566(2) 0.36708(18) 0.0227(6) Uani 1 1 d . . . . .
C25 C 0.3866(3) 0.4413(2) 0.18557(17) 0.0227(6) Uani 1 1 d . . . . .
C32 C 0.3368(3) 0.4916(2) 0.31033(18) 0.0220(6) Uani 1 1 d . . . . .
C40 C 0.4976(3) 0.7850(2) 0.55323(19) 0.0264(6) Uani 1 1 d . . . . .
H40 H 0.408118 0.765638 0.526935 0.032 Uiso 1 1 calc R . . . .
C42 C 0.6727(3) 0.8710(2) 0.67354(19) 0.0283(6) Uani 1 1 d . . . . .
H42 H 0.703156 0.909693 0.729896 0.034 Uiso 1 1 calc R . . . .
C26 C 0.2942(3) 0.3415(2) 0.16082(18) 0.0253(6) Uani 1 1 d . . . . .
C33 C 0.3976(3) 0.5651(2) 0.38786(18) 0.0227(6) Uani 1 1 d . . . . .
C44 C 0.7156(3) 0.7880(2) 0.54783(18) 0.0236(6) Uani 1 1 d . . . . .
H44 H 0.774897 0.769728 0.518148 0.028 Uiso 1 1 calc R . . . .
C20 C 0.3518(4) 0.6795(3) 0.0794(2) 0.0361(8) Uani 1 1 d . . . . .
H20 H 0.268167 0.645767 0.041420 0.043 Uiso 1 1 calc R . . . .
C24 C 0.4934(3) 0.4694(2) 0.15236(17) 0.0227(6) Uani 1 1 d . . . . .
C19 C 0.4087(3) 0.6231(3) 0.1067(2) 0.0289(6) Uani 1 1 d . . . . .
H19 H 0.363769 0.550883 0.087299 0.035 Uiso 1 1 calc R . . . .
C12 C 0.7407(3) 0.6002(2) 0.14379(18) 0.0248(6) Uani 1 1 d . . . . .
C31 C 0.2429(3) 0.3938(2) 0.29192(19) 0.0249(6) Uani 1 1 d . . . . .
C28 C 0.4150(4) 0.2917(2) 0.06293(19) 0.0312(7) Uani 1 1 d . . . . .
H28 H 0.424210 0.239578 0.020124 0.037 Uiso 1 1 calc R . . . .
C29 C 0.5064(3) 0.3927(2) 0.08960(18) 0.0276(6) Uani 1 1 d . . . . .
H29 H 0.577303 0.409036 0.064951 0.033 Uiso 1 1 calc R . . . .
C34 C 0.3639(3) 0.5369(2) 0.45107(19) 0.0276(6) Uani 1 1 d . . . . .
H34 H 0.404263 0.584223 0.505118 0.033 Uiso 1 1 calc R . . . .
C46 C 0.3210(3) 0.7136(2) 0.3165(2) 0.0317(7) Uani 1 1 d . . . . .
H46 H 0.269347 0.642584 0.299887 0.038 Uiso 1 1 calc R . . . .
C27 C 0.3108(3) 0.2667(2) 0.09834(19) 0.0299(7) Uani 1 1 d . . . . .
H27 H 0.249908 0.197560 0.079633 0.036 Uiso 1 1 calc R . . . .
C13 C 0.7419(3) 0.6263(3) 0.07679(19) 0.0304(7) Uani 1 1 d . . . . .
H13 H 0.673878 0.644912 0.058121 0.036 Uiso 1 1 calc R . . . .
C41 C 0.5427(3) 0.8411(2) 0.63589(19) 0.0285(6) Uani 1 1 d . . . . .
H41 H 0.483528 0.858504 0.666175 0.034 Uiso 1 1 calc R . . . .
C43 C 0.7605(3) 0.8455(2) 0.6302(2) 0.0283(6) Uani 1 1 d . . . . .
H43 H 0.850498 0.867213 0.656681 0.034 Uiso 1 1 calc R . . . .
C7 C 0.9669(3) 0.7635(3) 0.40010(19) 0.0315(7) Uani 1 1 d . . . . .
C30 C 0.1818(3) 0.3234(2) 0.20282(19) 0.0279(6) Uani 1 1 d . . . . .
C23 C 0.5931(4) 0.7772(3) 0.1904(2) 0.0362(8) Uani 1 1 d . . . . .
H23 H 0.675921 0.811390 0.229113 0.043 Uiso 1 1 calc R . . . .
C11 C 0.8844(3) 0.8788(3) 0.3805(2) 0.0316(7) Uani 1 1 d . . . . .
H11 H 0.810680 0.893440 0.364709 0.038 Uiso 1 1 calc R . . . .
C35 C 0.2710(3) 0.4392(2) 0.4348(2) 0.0296(7) Uani 1 1 d . . . . .
H35 H 0.248611 0.420753 0.478184 0.036 Uiso 1 1 calc R . . . .
C21 C 0.4160(4) 0.7846(3) 0.1071(2) 0.0415(9) Uani 1 1 d . . . . .
H21 H 0.377316 0.822879 0.087660 0.050 Uiso 1 1 calc R . . . .
C15 C 0.9404(4) 0.5980(3) 0.0637(2) 0.0419(9) Uani 1 1 d . . . . .
H15 H 1.009050 0.597779 0.036807 0.050 Uiso 1 1 calc R . . . .
C17 C 0.8410(4) 0.5726(3) 0.1694(2) 0.0362(8) Uani 1 1 d . . . . .
H17 H 0.841716 0.554660 0.214886 0.043 Uiso 1 1 calc R . . . .
C6 C 0.9369(3) 0.6573(3) 0.39415(19) 0.0339(7) Uani 1 1 d . . . . .
C36 C 0.2108(3) 0.3685(2) 0.3564(2) 0.0283(7) Uani 1 1 d . . . . .
H36 H 0.147355 0.302548 0.346550 0.034 Uiso 1 1 calc R . . . .
C50 C 0.5197(3) 0.8612(3) 0.3907(2) 0.0349(7) Uani 1 1 d . . . . .
H50 H 0.606301 0.891884 0.425072 0.042 Uiso 1 1 calc R . . . .
C38 C 0.1160(4) 0.2112(2) 0.1906(2) 0.0365(8) Uani 1 1 d . . . . .
H38A H 0.077035 0.169081 0.133102 0.055 Uiso 1 1 calc GR . . . .
H38B H 0.046372 0.202969 0.219576 0.055 Uiso 1 1 calc GR . . . .
H38C H 0.182212 0.189409 0.211117 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.8421(4) 0.6253(3) 0.0374(2) 0.0385(8) Uani 1 1 d . . . . .
H14 H 0.842543 0.643562 -0.007946 0.046 Uiso 1 1 calc R . . . .
C2 C 0.7700(4) 0.4952(3) 0.35947(19) 0.0351(8) Uani 1 1 d . . . . .
C48 C 0.3431(4) 0.8769(3) 0.3140(2) 0.0404(8) Uani 1 1 d . . . . .
H48 H 0.307545 0.917400 0.295413 0.048 Uiso 1 1 calc R . . . .
C10 C 1.0097(4) 0.9560(3) 0.4064(2) 0.0397(8) Uani 1 1 d . . . . .
H10 H 1.022360 1.022500 0.408459 0.048 Uiso 1 1 calc R . . . .
C16 C 0.9397(4) 0.5709(3) 0.1294(2) 0.0449(9) Uani 1 1 d . . . . .
H16 H 1.007030 0.551012 0.147016 0.054 Uiso 1 1 calc R . . . .
C37 C 0.0775(3) 0.3578(3) 0.1700(2) 0.0359(7) Uani 1 1 d . . . . .
H37A H 0.120186 0.429572 0.177245 0.054 Uiso 1 1 calc GR . . . .
H37B H 0.008279 0.350487 0.199314 0.054 Uiso 1 1 calc GR . . . .
H37C H 0.038100 0.315106 0.112696 0.054 Uiso 1 1 calc GR . . . .
C1 C 0.6274(4) 0.4291(3) 0.3303(2) 0.0414(8) Uani 1 1 d . . . . .
H1A H 0.578358 0.462076 0.363357 0.062 Uiso 1 1 calc GR . . . .
H1B H 0.613083 0.362951 0.333930 0.062 Uiso 1 1 calc GR . . . .
H1C H 0.596114 0.418383 0.274197 0.062 Uiso 1 1 calc GR . . . .
C22 C 0.5361(5) 0.8335(3) 0.1629(2) 0.0459(9) Uani 1 1 d . . . . .
H22 H 0.580005 0.905877 0.182669 0.055 Uiso 1 1 calc R . . . .
C49 C 0.4677(4) 0.9210(3) 0.3649(3) 0.0424(9) Uani 1 1 d . . . . .
H49 H 0.517872 0.992395 0.382281 0.051 Uiso 1 1 calc R . . . .
C3 C 0.8647(5) 0.4578(3) 0.3778(3) 0.0501(10) Uani 1 1 d . . . . .
H3 H 0.838764 0.388530 0.372202 0.060 Uiso 1 1 calc R . . . .
C8 C 1.0957(4) 0.8392(3) 0.4272(2) 0.0424(9) Uani 1 1 d . . . . .
H8 H 1.168634 0.824340 0.443974 0.051 Uiso 1 1 calc R . . . .
C47 C 0.2702(4) 0.7735(3) 0.2901(2) 0.0403(8) Uani 1 1 d . . . . .
H47 H 0.184096 0.743119 0.255088 0.048 Uiso 1 1 calc R . . . .
C9 C 1.1151(4) 0.9338(3) 0.4291(2) 0.0441(9) Uani 1 1 d . . . . .
H9 H 1.202223 0.985087 0.446373 0.053 Uiso 1 1 calc R . . . .
O2 O 0.6725(5) 0.0964(3) 0.0130(3) 0.0851(12) Uani 1 1 d . . . . .
C5 C 1.0332(4) 0.6230(3) 0.4126(3) 0.0502(10) Uani 1 1 d . . . . .
H5 H 1.123909 0.668110 0.431013 0.060 Uiso 1 1 calc R . . . .
C4 C 0.9963(5) 0.5232(4) 0.4041(3) 0.0611(13) Uani 1 1 d . . . . .
H4 H 1.061792 0.498844 0.416420 0.073 Uiso 1 1 calc R . . . .
C51 C 0.6635(8) -0.0037(5) -0.0248(4) 0.0852(18) Uani 1 1 d . . . . .
H51A H 0.596093 -0.050761 -0.008637 0.102 Uiso 1 1 calc R . . . .
H51B H 0.749626 -0.007449 -0.008562 0.102 Uiso 1 1 calc R . . . .
C55 C 0.9247(7) 0.9018(5) 0.1357(4) 0.0330(14) Uani 0.5 1 d . . P . .
H55A H 0.838341 0.842816 0.111357 0.040 Uiso 0.5 1 calc R . P . .
H55B H 0.907660 0.962568 0.165711 0.040 Uiso 0.5 1 calc R . P . .
C53 C 0.7196(7) 0.1340(6) 0.0974(4) 0.0859(18) Uani 1 1 d . . . . .
H53A H 0.812664 0.141792 0.111709 0.103 Uiso 1 1 calc R . . . .
H53B H 0.665572 0.085877 0.118655 0.103 Uiso 1 1 calc R . . . .
C54 C 0.7095(7) 0.2365(6) 0.1325(4) 0.099(2) Uani 1 1 d . . . . .
H54A H 0.756850 0.270840 0.189489 0.148 Uiso 1 1 calc GR . . . .
H54B H 0.616206 0.226272 0.127165 0.148 Uiso 1 1 calc GR . . . .
H54C H 0.748822 0.278913 0.103626 0.148 Uiso 1 1 calc GR . . . .
C52 C 0.6248(10) -0.0352(6) -0.1161(4) 0.104(3) Uani 1 1 d . . . . .
H52A H 0.543662 -0.025337 -0.131070 0.156 Uiso 1 1 calc GR . . . .
H52B H 0.609634 -0.107403 -0.143196 0.156 Uiso 1 1 calc GR . . . .
H52C H 0.696286 0.007058 -0.132283 0.156 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
P2 Cu1 P1 113.43(3) . . ?
N2 Cu1 P2 114.95(8) . . ?
N2 Cu1 P1 111.20(8) . . ?
N2 Cu1 N1 80.75(11) . . ?
N1 Cu1 P2 121.04(8) . . ?
N1 Cu1 P1 111.30(7) . . ?
C39 P2 Cu1 117.71(10) . . ?
C39 P2 C45 101.53(13) . . ?
C39 P2 C33 103.90(13) . . ?
C45 P2 Cu1 113.28(9) . . ?
C33 P2 Cu1 113.66(9) . . ?
C33 P2 C45 105.27(14) . . ?
C18 P1 Cu1 115.88(10) . . ?
C24 P1 Cu1 114.41(9) . . ?
C24 P1 C18 103.31(14) . . ?
C24 P1 C12 102.27(14) . . ?
C12 P1 Cu1 115.71(10) . . ?
C12 P1 C18 103.48(14) . . ?
F1 P3 F2 179.50(15) . . ?
F1 P3 F4 89.78(14) . . ?
F2 P3 F4 89.72(14) . . ?
F3 P3 F1 89.88(13) . . ?
F3 P3 F2 90.14(13) . . ?
F3 P3 F4 89.65(15) . . ?
F3 P3 F5 178.71(16) . . ?
F5 P3 F1 90.63(14) . . ?
F5 P3 F2 89.33(14) . . ?
F5 P3 F4 89.17(15) . . ?
F6 P3 F1 90.54(15) . . ?
F6 P3 F2 89.96(14) . . ?
F6 P3 F3 90.48(16) . . ?
F6 P3 F4 179.66(16) . . ?
F6 P3 F5 90.69(16) . . ?
C25 O1 C32 114.2(2) . . ?
C7 N2 Cu1 115.1(2) . . ?
C7 N2 C11 118.5(3) . . ?
C11 N2 Cu1 126.4(2) . . ?
C6 N1 Cu1 112.4(2) . . ?
C2 N1 Cu1 127.9(2) . . ?
C2 N1 C6 119.5(3) . . ?
C40 C39 P2 122.0(2) . . ?
C44 C39 P2 118.8(2) . . ?
C44 C39 C40 119.2(3) . . ?
C19 C18 P1 123.1(2) . . ?
C19 C18 C23 118.7(3) . . ?
C23 C18 P1 118.2(2) . . ?
C46 C45 P2 124.7(2) . . ?
C46 C45 C50 118.3(3) . . ?
C50 C45 P2 116.9(2) . . ?
O1 C25 C26 119.8(3) . . ?
O1 C25 C24 116.1(3) . . ?
C26 C25 C24 124.0(3) . . ?
C33 C32 O1 116.2(2) . . ?
C33 C32 C31 124.4(3) . . ?
C31 C32 O1 119.4(3) . . ?
C41 C40 C39 120.2(3) . . ?
C41 C42 C43 120.8(3) . . ?
C25 C26 C30 117.6(3) . . ?
C27 C26 C25 116.8(3) . . ?
C27 C26 C30 125.6(3) . . ?
C32 C33 P2 117.8(2) . . ?
C32 C33 C34 117.0(3) . . ?
C34 C33 P2 124.7(2) . . ?
C43 C44 C39 120.3(3) . . ?
C21 C20 C19 120.3(3) . . ?
C25 C24 P1 117.5(2) . . ?
C29 C24 P1 124.7(2) . . ?
C29 C24 C25 117.6(3) . . ?
C18 C19 C20 120.4(3) . . ?
C13 C12 P1 122.6(2) . . ?
C17 C12 P1 118.8(2) . . ?
C17 C12 C13 118.6(3) . . ?
C32 C31 C30 117.6(3) . . ?
C32 C31 C36 117.0(3) . . ?
C36 C31 C30 125.4(3) . . ?
C27 C28 C29 120.7(3) . . ?
C24 C29 C28 119.9(3) . . ?
C35 C34 C33 120.1(3) . . ?
C47 C46 C45 120.4(3) . . ?
C28 C27 C26 121.0(3) . . ?
C14 C13 C12 120.3(3) . . ?
C42 C41 C40 119.9(3) . . ?
C44 C43 C42 119.6(3) . . ?
N2 C7 C6 115.8(3) . . ?
N2 C7 C8 121.2(3) . . ?
C8 C7 C6 123.0(3) . . ?
C26 C30 C31 106.3(2) . . ?
C26 C30 C37 109.3(3) . . ?
C31 C30 C37 107.6(3) . . ?
C38 C30 C26 111.8(3) . . ?
C38 C30 C31 112.1(3) . . ?
C38 C30 C37 109.6(3) . . ?
C22 C23 C18 120.7(3) . . ?
N2 C11 C10 122.5(3) . . ?
C36 C35 C34 121.1(3) . . ?
C22 C21 C20 119.8(3) . . ?
C14 C15 C16 120.1(3) . . ?
C16 C17 C12 120.7(3) . . ?
N1 C6 C7 115.8(3) . . ?
N1 C6 C5 120.9(4) . . ?
C5 C6 C7 123.3(4) . . ?
C35 C36 C31 120.4(3) . . ?
C49 C50 C45 121.1(3) . . ?
C15 C14 C13 120.2(3) . . ?
N1 C2 C1 117.2(3) . . ?
N1 C2 C3 121.2(4) . . ?
C3 C2 C1 121.6(3) . . ?
C49 C48 C47 119.6(3) . . ?
C9 C10 C11 118.1(4) . . ?
C15 C16 C17 120.1(4) . . ?
C21 C22 C23 119.9(3) . . ?
C48 C49 C50 119.9(3) . . ?
C4 C3 C2 118.7(4) . . ?
C9 C8 C7 119.3(4) . . ?
C48 C47 C46 120.8(3) . . ?
C8 C9 C10 120.4(4) . . ?
C51 O2 C53 111.8(5) . . ?
C4 C5 C6 119.2(4) . . ?
C5 C4 C3 120.5(4) . . ?
O2 C51 C52 108.7(5) . . ?
Cl2 C55 Cl1 114.4(4) . . ?
O2 C53 C54 107.3(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 P2 2.2508(8) . ?
Cu1 P1 2.2677(8) . ?
Cu1 N2 2.040(3) . ?
Cu1 N1 2.074(3) . ?
P2 C39 1.824(3) . ?
P2 C45 1.830(3) . ?
P2 C33 1.828(3) . ?
P1 C18 1.831(3) . ?
P1 C24 1.828(3) . ?
P1 C12 1.831(3) . ?
P3 F1 1.595(2) . ?
P3 F2 1.600(2) . ?
P3 F3 1.594(2) . ?
P3 F4 1.600(2) . ?
P3 F5 1.594(2) . ?
P3 F6 1.584(3) . ?
Cl2 C55 1.725(7) . ?
Cl1 C55 1.725(8) . ?
O1 C25 1.387(3) . ?
O1 C32 1.397(3) . ?
N2 C7 1.337(4) . ?
N2 C11 1.354(4) . ?
N1 C6 1.377(5) . ?
N1 C2 1.336(4) . ?
C39 C40 1.402(4) . ?
C39 C44 1.394(4) . ?
C18 C19 1.383(4) . ?
C18 C23 1.390(5) . ?
C45 C46 1.386(4) . ?
C45 C50 1.396(4) . ?
C25 C26 1.392(4) . ?
C25 C24 1.394(4) . ?
C32 C33 1.389(4) . ?
C32 C31 1.393(4) . ?
C40 C41 1.392(5) . ?
C42 C41 1.372(5) . ?
C42 C43 1.393(5) . ?
C26 C27 1.392(4) . ?
C26 C30 1.527(4) . ?
C33 C34 1.398(4) . ?
C44 C43 1.390(5) . ?
C20 C19 1.386(5) . ?
C20 C21 1.381(6) . ?
C24 C29 1.392(4) . ?
C12 C13 1.398(4) . ?
C12 C17 1.391(5) . ?
C31 C30 1.534(4) . ?
C31 C36 1.394(4) . ?
C28 C29 1.397(5) . ?
C28 C27 1.389(5) . ?
C34 C35 1.395(5) . ?
C46 C47 1.385(5) . ?
C13 C14 1.389(5) . ?
C7 C6 1.483(5) . ?
C7 C8 1.402(5) . ?
C30 C38 1.527(4) . ?
C30 C37 1.547(5) . ?
C23 C22 1.387(5) . ?
C11 C10 1.385(5) . ?
C35 C36 1.389(5) . ?
C21 C22 1.375(6) . ?
C15 C14 1.375(6) . ?
C15 C16 1.383(6) . ?
C17 C16 1.383(5) . ?
C6 C5 1.383(5) . ?
C50 C49 1.386(5) . ?
C2 C1 1.477(6) . ?
C2 C3 1.401(5) . ?
C48 C49 1.377(6) . ?
C48 C47 1.379(6) . ?
C10 C9 1.371(6) . ?
C3 C4 1.378(7) . ?
C8 C9 1.354(6) . ?
O2 C51 1.399(7) . ?
O2 C53 1.414(7) . ?
C5 C4 1.367(7) . ?
C51 C52 1.534(10) . ?
C53 C54 1.512(10) . ?
