#------------------------------------------------------------------------------
#$Date: 2023-02-20 11:50:52 +0200 (Mon, 20 Feb 2023) $
#$Revision: 280985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712269.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_7712269
loop_
_publ_author_name
'Feng, Haosheng'
'Luo, Shao-Xiong Lennon'
'Croy, Robert G.'
'Essigmann, John M.'
'Swager, Timothy M.'
_publ_section_title
;
 Interaction of N-nitrosamines with binuclear copper complexes for
 luminescent detection.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03848j
_journal_year                    2023
_chemical_formula_moiety         'C49 H42 Cu2 N6 O P3, 2(F6 P), 1.303(C H3 O)'
_chemical_formula_sum            'C50.3 H45.91 Cu2 F12 N6 O2.3 P5'
_chemical_formula_weight         1281.23
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-09 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6313(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4787(2)
_cell_length_b                   21.7573(4)
_cell_length_c                   19.9382(4)
_cell_measurement_reflns_used    9376
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.62
_cell_measurement_theta_min      2.68
_cell_volume                     5412.95(17)
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Photon3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            254045
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.505
_diffrn_reflns_theta_min         1.385
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.6053
_exptl_absorpt_correction_T_min  0.5458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2597
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/Methanol'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.065
_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     918
_refine_ls_number_reflns         18027
_refine_ls_number_restraints     3145
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0320P)²+4.1216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15809
_reflns_number_total             18027
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03848j2.cif
_cod_data_source_block           P21001
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C50.30 H45.91 Cu2 F12 N6 O2.30 P5'
_cod_database_code               7712269
_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   0.716
_shelx_estimated_absorpt_t_max   0.850
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
Cu1 Cu 0.79479(2) 0.35086(2) 0.38921(2) 0.01326(2) Uani 1 1 d . . . . .
Cu2 Cu 0.74238(2) 0.23398(2) 0.39134(2) 0.01487(2) Uani 1 1 d D . . . .
P1 P 0.96258(2) 0.31456(2) 0.37727(2) 0.01390(5) Uani 1 1 d . U . . .
P2 P 0.67969(2) 0.36114(2) 0.30475(2) 0.01448(5) Uani 1 1 d . U . . .
P3 P 0.70167(2) 0.27267(2) 0.49204(2) 0.01309(4) Uani 1 1 d . U . . .
N1 N 0.86550(7) 0.21546(4) 0.32487(4) 0.01762(17) Uani 1 1 d . U . . .
N2 N 1.03217(7) 0.24200(4) 0.27398(4) 0.02093(18) Uani 1 1 d . U . . .
N3 N 0.61665(7) 0.24118(4) 0.31844(4) 0.01675(16) Uani 1 1 d . U . . .
N4 N 0.51138(8) 0.30346(5) 0.24444(5) 0.0254(2) Uani 1 1 d . U . . .
N5 N 0.78233(6) 0.38670(4) 0.48128(4) 0.01407(15) Uani 1 1 d . U . . .
N6 N 0.77177(7) 0.35079(4) 0.59395(4) 0.01713(17) Uani 1 1 d . U . . .
C1 C 0.95424(7) 0.25045(5) 0.31792(5) 0.01614(18) Uani 1 1 d . U . . .
C2 C 0.85534(9) 0.16775(5) 0.28256(5) 0.0230(2) Uani 1 1 d . U . . .
H2 H 0.794633 0.141609 0.285746 0.028 Uiso 1 1 calc R U . . .
C3 C 0.93203(10) 0.15590(6) 0.23415(6) 0.0284(2) Uani 1 1 d . U . . .
H3 H 0.923955 0.122726 0.203521 0.034 Uiso 1 1 calc R U . . .
C4 C 1.02015(9) 0.19400(5) 0.23222(6) 0.0265(2) Uani 1 1 d . U . . .
H4 H 1.074277 0.186045 0.200227 0.032 Uiso 1 1 calc R U . . .
C5 C 0.59197(7) 0.29437(5) 0.28767(5) 0.01705(19) Uani 1 1 d . U . . .
C6 C 0.55331(8) 0.19276(5) 0.30342(5) 0.0215(2) Uani 1 1 d . U . . .
H6 H 0.568714 0.153969 0.323161 0.026 Uiso 1 1 calc R U . . .
C7 C 0.46648(9) 0.19804(5) 0.26002(6) 0.0249(2) Uani 1 1 d . U . . .
H7 H 0.421348 0.163948 0.250317 0.030 Uiso 1 1 calc R U . . .
C8 C 0.44824(9) 0.25465(6) 0.23155(6) 0.0279(2) Uani 1 1 d . U . . .
H8 H 0.388961 0.259493 0.201720 0.034 Uiso 1 1 calc R U . . .
C9 C 0.75959(7) 0.34396(4) 0.52790(4) 0.01388(17) Uani 1 1 d . U . . .
C10 C 0.81745(8) 0.44199(5) 0.50306(5) 0.01784(19) Uani 1 1 d . U . . .
H10 H 0.831838 0.473610 0.471549 0.021 Uiso 1 1 calc R U . . .
C11 C 0.83270(8) 0.45304(5) 0.57095(5) 0.0200(2) Uani 1 1 d . U . . .
H11 H 0.857696 0.491686 0.586835 0.024 Uiso 1 1 calc R U . . .
C12 C 0.80999(8) 0.40538(5) 0.61480(5) 0.01881(19) Uani 1 1 d . U . . .
H12 H 0.821940 0.411582 0.661447 0.023 Uiso 1 1 calc R U . . .
C21 C 1.02256(7) 0.27666(5) 0.44977(5) 0.01772(19) Uani 1 1 d . U . . .
C22 C 1.06831(8) 0.21810(5) 0.44592(5) 0.0228(2) Uani 1 1 d . U . . .
H22 H 1.073853 0.198003 0.403806 0.027 Uiso 1 1 calc R U . . .
C23 C 1.10574(9) 0.18933(6) 0.50409(6) 0.0295(3) Uani 1 1 d . U . . .
H23 H 1.137446 0.149713 0.501547 0.035 Uiso 1 1 calc R U . . .
C24 C 1.09679(9) 0.21837(7) 0.56554(6) 0.0317(3) Uani 1 1 d . U . . .
H24 H 1.119476 0.197870 0.605299 0.038 Uiso 1 1 calc R U . . .
C25 C 1.05493(9) 0.27713(6) 0.56929(5) 0.0283(3) Uani 1 1 d . U . . .
H25 H 1.051455 0.297394 0.611412 0.034 Uiso 1 1 calc R U . . .
C26 C 1.01795(8) 0.30666(5) 0.51174(5) 0.0212(2) Uani 1 1 d . U . . .
H26 H 0.989612 0.347094 0.514470 0.025 Uiso 1 1 calc R U . . .
C31 C 1.06252(7) 0.36558(4) 0.34359(5) 0.01575(18) Uani 1 1 d . U . . .
C32 C 1.17225(8) 0.35983(5) 0.35694(5) 0.0210(2) Uani 1 1 d . U . . .
H32 H 1.198337 0.327171 0.384202 0.025 Uiso 1 1 calc R U . . .
C33 C 1.24287(8) 0.40237(5) 0.32994(5) 0.0229(2) Uani 1 1 d . U . . .
H33 H 1.317502 0.399000 0.339127 0.027 Uiso 1 1 calc R U . . .
C34 C 1.20476(8) 0.44972(5) 0.28963(5) 0.0205(2) Uani 1 1 d . U . . .
H34 H 1.253569 0.478639 0.271498 0.025 Uiso 1 1 calc R U . . .
C35 C 1.09616(9) 0.45522(5) 0.27557(5) 0.0213(2) Uani 1 1 d . U . . .
H35 H 1.070591 0.487408 0.247456 0.026 Uiso 1 1 calc R U . . .
C36 C 1.02510(8) 0.41331(5) 0.30293(5) 0.0193(2) Uani 1 1 d . U . . .
H36 H 0.950493 0.417150 0.293907 0.023 Uiso 1 1 calc R U . . .
C41 C 0.58539(8) 0.42438(5) 0.30967(5) 0.01864(19) Uani 1 1 d . U . . .
C42 C 0.56036(8) 0.44588(5) 0.37351(6) 0.0227(2) Uani 1 1 d . U . . .
H42 H 0.592532 0.427402 0.411918 0.027 Uiso 1 1 calc R U . . .
C43 C 0.48855(9) 0.49423(5) 0.38129(7) 0.0282(2) Uani 1 1 d . U . . .
H43 H 0.470312 0.508112 0.424872 0.034 Uiso 1 1 calc R U . . .
C44 C 0.44385(9) 0.52197(5) 0.32508(7) 0.0292(3) Uani 1 1 d . U . . .
H44 H 0.396305 0.555707 0.330215 0.035 Uiso 1 1 calc R U . . .
C45 C 0.46793(9) 0.50091(6) 0.26136(7) 0.0292(3) Uani 1 1 d . U . . .
H45 H 0.436740 0.520178 0.223097 0.035 Uiso 1 1 calc R U . . .
C46 C 0.53764(9) 0.45164(5) 0.25333(6) 0.0249(2) Uani 1 1 d . U . . .
H46 H 0.552741 0.436580 0.209725 0.030 Uiso 1 1 calc R U . . .
C51 C 0.75051(8) 0.36811(5) 0.22573(5) 0.0191(2) Uani 1 1 d . U . . .
C52 C 0.78524(9) 0.31496(6) 0.19316(5) 0.0247(2) Uani 1 1 d . U . . .
H52 H 0.763694 0.275766 0.209108 0.030 Uiso 1 1 calc R U . . .
C53 C 0.85116(10) 0.31908(7) 0.13752(6) 0.0349(3) Uani 1 1 d . U . . .
H53 H 0.874454 0.282828 0.115474 0.042 Uiso 1 1 calc R U . . .
C54 C 0.88265(11) 0.37616(8) 0.11442(7) 0.0434(4) Uani 1 1 d . U . . .
H54 H 0.927128 0.379047 0.076189 0.052 Uiso 1 1 calc R U . . .
C55 C 0.84964(12) 0.42923(8) 0.14679(7) 0.0425(3) Uani 1 1 d . U . . .
H55 H 0.872327 0.468254 0.130967 0.051 Uiso 1 1 calc R U . . .
C56 C 0.78301(10) 0.42548(6) 0.20269(6) 0.0294(3) Uani 1 1 d . U . . .
H56 H 0.760138 0.461819 0.224721 0.035 Uiso 1 1 calc R U . . .
C61 C 0.73076(7) 0.21615(4) 0.55641(5) 0.01570(18) Uani 1 1 d . U . . .
C62 C 0.82666(8) 0.18373(5) 0.55109(5) 0.01875(19) Uani 1 1 d . U . . .
H62 H 0.872734 0.191197 0.514367 0.022 Uiso 1 1 calc R U . . .
C63 C 0.85492(9) 0.14053(5) 0.59944(5) 0.0226(2) Uani 1 1 d . U . . .
H63 H 0.920307 0.118478 0.595813 0.027 Uiso 1 1 calc R U . . .
C64 C 0.78759(9) 0.12962(5) 0.65298(6) 0.0260(2) Uani 1 1 d . U . . .
H64 H 0.807007 0.100029 0.685972 0.031 Uiso 1 1 calc R U . . .
C65 C 0.69178(9) 0.16175(5) 0.65867(6) 0.0267(2) Uani 1 1 d . U . . .
H65 H 0.646077 0.154191 0.695558 0.032 Uiso 1 1 calc R U . . .
C66 C 0.66288(8) 0.20493(5) 0.61037(5) 0.0212(2) Uani 1 1 d . U . . .
H66 H 0.597254 0.226743 0.614017 0.025 Uiso 1 1 calc R U . . .
C71 C 0.55930(7) 0.29059(4) 0.49937(5) 0.01562(18) Uani 1 1 d . U . . .
C72 C 0.48580(8) 0.25013(5) 0.46943(5) 0.0209(2) Uani 1 1 d . U . . .
H72 H 0.510879 0.215045 0.445976 0.025 Uiso 1 1 calc R U . . .
C73 C 0.37610(8) 0.26102(6) 0.47385(6) 0.0252(2) Uani 1 1 d . U . . .
H73 H 0.326646 0.233196 0.453745 0.030 Uiso 1 1 calc R U . . .
C74 C 0.33892(8) 0.31246(6) 0.50758(6) 0.0239(2) Uani 1 1 d . U . . .
H74 H 0.264091 0.319886 0.510413 0.029 Uiso 1 1 calc R U . . .
C75 C 0.41104(9) 0.35303(5) 0.53714(6) 0.0248(2) Uani 1 1 d . U . . .
H75 H 0.385606 0.388331 0.560056 0.030 Uiso 1 1 calc R U . . .
C76 C 0.52066(8) 0.34200(5) 0.53323(6) 0.0211(2) Uani 1 1 d . U . . .
H76 H 0.569687 0.369775 0.553821 0.025 Uiso 1 1 calc R U . . .
O1S O 0.71294(18) 0.13642(9) 0.40441(11) 0.0369(5) Uani 0.49108(6) 1 d D U P A 1
C1S C 0.6582(2) 0.10091(11) 0.44973(13) 0.0376(6) Uani 0.49108(6) 1 d D U P A 1
H1S1 H 0.664766 0.057474 0.437425 0.056 Uiso 0.49108(6) 1 calc R U P A 1
H1S2 H 0.688404 0.107277 0.494772 0.056 Uiso 0.49108(6) 1 calc R U P A 1
H1S3 H 0.582372 0.112681 0.449271 0.056 Uiso 0.49108(6) 1 calc R U P A 1
O1T O 0.72518(16) 0.13564(8) 0.41188(9) 0.0279(4) Uani 0.50892(6) 1 d D U P A 2
C1T C 0.8078(4) 0.09124(19) 0.4095(3) 0.0805(13) Uani 0.50892(6) 1 d D U P A 2
H1T1 H 0.778650 0.050772 0.420797 0.121 Uiso 0.50892(6) 1 calc R U P A 2
H1T2 H 0.837585 0.090040 0.364232 0.121 Uiso 0.50892(6) 1 calc R U P A 2
H1T3 H 0.864452 0.102148 0.441781 0.121 Uiso 0.50892(6) 1 calc R U P A 2
O1U O 0.9233(6) 0.0754(3) 0.4223(4) 0.0584(18) Uani 0.16862(9) 1 d D U P B 1
C1U C 0.9476(12) 0.0223(3) 0.4593(5) 0.078(3) Uani 0.16862(9) 1 d D U P B 1
H1U1 H 1.019874 0.025990 0.478676 0.116 Uiso 0.16862(9) 1 calc R U P B 1
H1U2 H 0.944491 -0.013602 0.429677 0.116 Uiso 0.16862(9) 1 calc R U P B 1
H1U3 H 0.895612 0.017442 0.495363 0.116 Uiso 0.16862(9) 1 calc R U P B 1
O1V O 0.9020(3) 0.07257(16) 0.44582(19) 0.0559(10) Uani 0.32246(9) 1 d D U P C 5
C1V C 0.9192(5) 0.0264(2) 0.3984(3) 0.0650(15) Uani 0.32246(9) 1 d D U P C 5
H1V1 H 0.903654 0.042403 0.353353 0.097 Uiso 0.32246(9) 1 calc R U P C 5
H1V2 H 0.871843 -0.008515 0.407528 0.097 Uiso 0.32246(9) 1 calc R U P C 5
H1V3 H 0.994000 0.012827 0.400921 0.097 Uiso 0.32246(9) 1 calc R U P C 5
O1W O 1.0288(3) -0.00763(19) 0.4361(2) 0.0606(12) Uani 0.303(3) 1 d D U P D 6
C1W C 0.9275(4) 0.0198(3) 0.4356(4) 0.0701(17) Uani 0.303(3) 1 d D U P D 6
H1W1 H 0.907675 0.030496 0.481619 0.105 Uiso 0.303(3) 1 calc R U P D 6
H1W2 H 0.874705 -0.009011 0.416908 0.105 Uiso 0.303(3) 1 calc R U P D 6
H1W3 H 0.929010 0.057095 0.408134 0.105 Uiso 0.303(3) 1 calc R U P D 6
O1X O 0.55696(19) 0.09037(11) 0.47220(12) 0.0311(5) Uani 0.38532(9) 1 d D U P E
2
C1X C 0.5907(3) 0.04549(16) 0.51827(16) 0.0397(8) Uani 0.38532(9) 1 d D U P E 2
H1X1 H 0.649990 0.061723 0.545641 0.060 Uiso 0.38532(9) 1 calc R U P E 2
H1X2 H 0.614849 0.008941 0.494006 0.060 Uiso 0.38532(9) 1 calc R U P E 2
H1X3 H 0.530947 0.034453 0.547374 0.060 Uiso 0.38532(9) 1 calc R U P E 2
O1Y O 0.6276(5) 0.0557(3) 0.4933(3) 0.0269(13) Uani 0.12363(9) 1 d D U P F 3
C1Y C 0.5440(6) 0.0813(5) 0.4557(5) 0.043(2) Uani 0.12363(9) 1 d D U P F 3
H1Y1 H 0.510903 0.114682 0.481151 0.065 Uiso 0.12363(9) 1 calc R U P F 3
H1Y2 H 0.490242 0.049626 0.445859 0.065 Uiso 0.12363(9) 1 calc R U P F 3
H1Y3 H 0.572052 0.097586 0.413529 0.065 Uiso 0.12363(9) 1 calc R U P F 3
P4 P 0.16486(3) 0.43142(2) 0.66080(2) 0.02368(10) Uani 0.7 1 d D U P G 1
F1 F 0.19225(13) 0.42104(7) 0.58394(7) 0.0614(4) Uani 0.7 1 d D U P G 1
F2 F 0.13533(15) 0.44178(7) 0.73732(6) 0.0601(5) Uani 0.7 1 d D U P G 1
F3 F 0.18299(10) 0.35971(5) 0.67529(7) 0.0371(3) Uani 0.7 1 d D U P G 1
F4 F 0.28694(10) 0.44454(6) 0.67750(11) 0.0701(5) Uani 0.7 1 d D U P G 1
F5 F 0.14945(10) 0.50380(5) 0.64688(6) 0.0373(3) Uani 0.7 1 d D U P G 1
F6 F 0.04261(10) 0.41815(8) 0.64414(9) 0.0615(5) Uani 0.7 1 d D U P G 1
P4A P 0.16425(9) 0.42724(5) 0.65636(6) 0.0260(3) Uani 0.3 1 d D U P G 2
F1A F 0.1700(2) 0.41816(12) 0.57764(11) 0.0341(7) Uani 0.3 1 d D U P G 2
F2A F 0.1637(3) 0.43626(12) 0.73551(12) 0.0408(7) Uani 0.3 1 d D U P G 2
F3A F 0.19577(19) 0.35637(9) 0.66672(14) 0.0257(6) Uani 0.3 1 d D U P G 2
F4A F 0.28809(18) 0.44455(12) 0.65730(15) 0.0363(6) Uani 0.3 1 d D U P G 2
F5A F 0.1329(3) 0.49777(11) 0.64538(15) 0.0436(7) Uani 0.3 1 d D U P G 2
F6A F 0.04143(18) 0.40972(14) 0.65554(16) 0.0484(7) Uani 0.3 1 d D U P G 2
P5 P 0.27330(4) 0.08451(2) 0.36477(2) 0.03633(10) Uani 0.8418(7) 1 d D U P H 1
F7 F 0.26323(10) 0.08724(5) 0.28454(5) 0.0467(3) Uani 0.8418(7) 1 d D U P H 1
F8 F 0.28286(13) 0.08201(7) 0.44432(6) 0.0655(4) Uani 0.8418(7) 1 d D U P H 1
F9 F 0.25633(12) 0.01219(5) 0.36164(6) 0.0554(3) Uani 0.8418(7) 1 d D U P H 1
F10 F 0.40052(10) 0.07633(6) 0.35754(7) 0.0633(4) Uani 0.8418(7) 1 d D U P H 1
F11 F 0.28856(10) 0.15707(5) 0.36674(6) 0.0561(3) Uani 0.8418(7) 1 d D U P H 1
F12 F 0.14598(9) 0.09436(6) 0.36970(6) 0.0533(3) Uani 0.8418(7) 1 d D U P H 1
P5A P 0.31022(17) 0.07526(8) 0.37583(10) 0.0305(5) Uani 0.1582(7) 1 d D U P H 2
F7A F 0.3262(4) 0.0777(2) 0.29660(16) 0.0377(11) Uani 0.1582(7) 1 d D U P H 2
F8A F 0.2876(5) 0.0734(3) 0.45474(17) 0.0599(18) Uani 0.1582(7) 1 d D U P H 2
F9A F 0.2242(4) 0.0213(2) 0.3659(3) 0.0604(16) Uani 0.1582(7) 1 d D U P H 2
F10A F 0.3994(3) 0.0259(2) 0.3848(3) 0.0591(15) Uani 0.1582(7) 1 d D U P H 2
F11A F 0.3903(4) 0.1304(2) 0.3869(3) 0.0903(19) Uani 0.1582(7) 1 d D U P H 2
F12A F 0.2135(4) 0.1239(2) 0.3681(3) 0.0790(16) Uani 0.1582(7) 1 d D U P H 2
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'
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
N5 Cu1 P2 127.02(2) . . ?
N5 Cu1 P1 108.37(2) . . ?
P2 Cu1 P1 123.457(10) . . ?
N5 Cu1 Cu2 109.90(2) . . ?
P2 Cu1 Cu2 87.163(8) . . ?
P1 Cu1 Cu2 83.922(8) . . ?
N1 Cu2 N3 97.07(3) . . ?
N1 Cu2 O1S 90.82(7) . . ?
N3 Cu2 O1S 91.69(6) . . ?
N1 Cu2 O1T 90.26(6) . . ?
N3 Cu2 O1T 97.26(6) . . ?
N1 Cu2 P3 145.11(2) . . ?
N3 Cu2 P3 114.25(2) . . ?
O1S Cu2 P3 102.68(6) . . ?
O1T Cu2 P3 100.13(5) . . ?
N1 Cu2 Cu1 89.51(2) . . ?
N3 Cu2 Cu1 95.70(2) . . ?
O1S Cu2 Cu1 172.51(6) . . ?
O1T Cu2 Cu1 166.97(5) . . ?
P3 Cu2 Cu1 73.120(7) . . ?
C31 P1 C21 107.13(4) . . ?
C31 P1 C1 105.23(4) . . ?
C21 P1 C1 100.85(5) . . ?
C31 P1 Cu1 118.07(3) . . ?
C21 P1 Cu1 116.74(3) . . ?
C1 P1 Cu1 106.80(3) . . ?
C41 P2 C51 107.75(5) . . ?
C41 P2 C5 102.88(4) . . ?
C51 P2 C5 101.42(5) . . ?
C41 P2 Cu1 116.85(3) . . ?
C51 P2 Cu1 110.47(3) . . ?
C5 P2 Cu1 116.04(3) . . ?
C61 P3 C71 106.00(4) . . ?
C61 P3 C9 102.75(4) . . ?
C71 P3 C9 99.57(4) . . ?
C61 P3 Cu2 109.52(3) . . ?
C71 P3 Cu2 112.47(3) . . ?
C9 P3 Cu2 124.71(3) . . ?
C2 N1 C1 116.27(9) . . ?
C2 N1 Cu2 119.00(7) . . ?
C1 N1 Cu2 124.61(7) . . ?
C1 N2 C4 116.03(9) . . ?
C5 N3 C6 116.13(9) . . ?
C5 N3 Cu2 122.51(6) . . ?
C6 N3 Cu2 121.26(7) . . ?
C5 N4 C8 116.28(10) . . ?
C9 N5 C10 117.58(8) . . ?
C9 N5 Cu1 112.52(6) . . ?
C10 N5 Cu1 127.85(6) . . ?
C9 N6 C12 116.13(8) . . ?
N2 C1 N1 126.57(9) . . ?
N2 C1 P1 119.64(7) . . ?
N1 C1 P1 113.78(7) . . ?
N1 C2 C3 121.23(10) . . ?
N1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 117.59(10) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
N2 C4 C3 122.29(10) . . ?
N2 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
N4 C5 N3 126.21(9) . . ?
N4 C5 P2 116.35(8) . . ?
N3 C5 P2 117.41(7) . . ?
N3 C6 C7 121.79(10) . . ?
N3 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 117.24(10) . . ?
C8 C7 H7 121.4 . . ?
C6 C7 H7 121.4 . . ?
N4 C8 C7 122.32(10) . . ?
N4 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
N6 C9 N5 125.63(9) . . ?
N6 C9 P3 120.99(7) . . ?
N5 C9 P3 113.33(7) . . ?
N5 C10 C11 120.60(9) . . ?
N5 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 117.32(9) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
N6 C12 C11 122.67(9) . . ?
N6 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C22 C21 C26 119.61(9) . . ?
C22 C21 P1 122.29(8) . . ?
C26 C21 P1 118.04(8) . . ?
C23 C22 C21 119.79(10) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.12(12) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.25(11) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.33(11) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.81(11) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C36 C31 C32 119.89(9) . . ?
C36 C31 P1 116.48(7) . . ?
C32 C31 P1 123.62(8) . . ?
C33 C32 C31 119.37(10) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 120.25(10) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.63(10) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.42(10) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 120.43(9) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C41 C46 119.55(10) . . ?
C42 C41 P2 117.11(8) . . ?
C46 C41 P2 123.34(8) . . ?
C43 C42 C41 120.41(11) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 119.56(11) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 120.53(11) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 120.15(11) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 119.76(11) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C56 C51 C52 119.71(10) . . ?
C56 C51 P2 120.41(8) . . ?
C52 C51 P2 119.28(8) . . ?
C53 C52 C51 120.42(12) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 119.73(13) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 120.37(12) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 120.23(14) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 119.53(12) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C62 C61 C66 119.87(9) . . ?
C62 C61 P3 117.07(7) . . ?
C66 C61 P3 123.05(7) . . ?
C63 C62 C61 120.07(9) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 119.92(10) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.38(10) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C66 C65 C64 119.99(10) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 119.76(10) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
C76 C71 C72 118.82(9) . . ?
C76 C71 P3 123.47(7) . . ?
C72 C71 P3 117.71(7) . . ?
C73 C72 C71 120.38(10) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C74 C73 C72 120.11(10) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C75 C74 C73 120.01(10) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 119.98(10) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C71 120.70(10) . . ?
C75 C76 H76 119.7 . . ?
C71 C76 H76 119.7 . . ?
C1S O1S Cu2 135.55(18) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1T O1T Cu2 126.0(2) . . ?
O1T C1T H1T1 109.5 . . ?
O1T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
O1T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
O1U C1U H1U1 109.5 . . ?
O1U C1U H1U2 109.5 . . ?
H1U1 C1U H1U2 109.5 . . ?
O1U C1U H1U3 109.5 . . ?
H1U1 C1U H1U3 109.5 . . ?
H1U2 C1U H1U3 109.5 . . ?
O1V C1V H1V1 109.5 . . ?
O1V C1V H1V2 109.5 . . ?
H1V1 C1V H1V2 109.5 . . ?
O1V C1V H1V3 109.5 . . ?
H1V1 C1V H1V3 109.5 . . ?
H1V2 C1V H1V3 109.5 . . ?
O1W C1W H1W1 109.5 . . ?
O1W C1W H1W2 109.5 . . ?
H1W1 C1W H1W2 109.5 . . ?
O1W C1W H1W3 109.5 . . ?
H1W1 C1W H1W3 109.5 . . ?
H1W2 C1W H1W3 109.5 . . ?
O1X C1X H1X1 109.5 . . ?
O1X C1X H1X2 109.5 . . ?
H1X1 C1X H1X2 109.5 . . ?
O1X C1X H1X3 109.5 . . ?
H1X1 C1X H1X3 109.5 . . ?
H1X2 C1X H1X3 109.5 . . ?
O1Y C1Y H1Y1 109.5 . . ?
O1Y C1Y H1Y2 109.5 . . ?
H1Y1 C1Y H1Y2 109.5 . . ?
O1Y C1Y H1Y3 109.5 . . ?
H1Y1 C1Y H1Y3 109.5 . . ?
H1Y2 C1Y H1Y3 109.5 . . ?
F4 P4 F6 179.89(12) . . ?
F4 P4 F2 90.30(10) . . ?
F6 P4 F2 89.67(9) . . ?
F4 P4 F1 90.68(10) . . ?
F6 P4 F1 89.35(9) . . ?
F2 P4 F1 179.01(10) . . ?
F4 P4 F3 90.23(7) . . ?
F6 P4 F3 89.66(8) . . ?
F2 P4 F3 89.93(8) . . ?
F1 P4 F3 90.23(7) . . ?
F4 P4 F5 88.43(7) . . ?
F6 P4 F5 91.67(8) . . ?
F2 P4 F5 89.91(7) . . ?
F1 P4 F5 89.96(7) . . ?
F3 P4 F5 178.66(7) . . ?
F6A P4A F1A 90.80(17) . . ?
F6A P4A F2A 91.46(17) . . ?
F1A P4A F2A 177.65(18) . . ?
F6A P4A F4A 179.73(19) . . ?
F1A P4A F4A 89.25(16) . . ?
F2A P4A F4A 88.49(17) . . ?
F6A P4A F5A 89.69(17) . . ?
F1A P4A F5A 89.86(15) . . ?
F2A P4A F5A 90.79(15) . . ?
F4A P4A F5A 90.58(16) . . ?
F6A P4A F3A 90.34(15) . . ?
F1A P4A F3A 89.66(15) . . ?
F2A P4A F3A 89.69(15) . . ?
F4A P4A F3A 89.39(14) . . ?
F5A P4A F3A 179.52(17) . . ?
F9 P5 F8 90.79(7) . . ?
F9 P5 F11 178.86(8) . . ?
F8 P5 F11 90.10(7) . . ?
F9 P5 F7 89.34(6) . . ?
F8 P5 F7 179.75(9) . . ?
F11 P5 F7 89.76(6) . . ?
F9 P5 F10 91.04(8) . . ?
F8 P5 F10 91.28(8) . . ?
F11 P5 F10 89.66(7) . . ?
F7 P5 F10 88.92(7) . . ?
F9 P5 F12 90.17(7) . . ?
F8 P5 F12 90.40(8) . . ?
F11 P5 F12 89.10(7) . . ?
F7 P5 F12 89.39(7) . . ?
F10 P5 F12 177.91(8) . . ?
F10A P5A F11A 93.3(3) . . ?
F10A P5A F7A 92.3(3) . . ?
F11A P5A F7A 91.5(3) . . ?
F10A P5A F9A 89.2(3) . . ?
F11A P5A F9A 177.2(3) . . ?
F7A P5A F9A 89.6(3) . . ?
F10A P5A F8A 90.1(3) . . ?
F11A P5A F8A 90.1(3) . . ?
F7A P5A F8A 177.0(3) . . ?
F9A P5A F8A 88.7(3) . . ?
F10A P5A F12A 177.0(3) . . ?
F11A P5A F12A 89.2(3) . . ?
F7A P5A F12A 89.1(3) . . ?
F9A P5A F12A 88.2(3) . . ?
F8A P5A F12A 88.3(3) . . ?
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 N5 2.0020(8) . ?
Cu1 P2 2.2125(3) . ?
Cu1 P1 2.2529(3) . ?
Cu1 Cu2 2.62627(17) . ?
Cu2 N1 2.0794(8) . ?
Cu2 N3 2.1327(8) . ?
Cu2 O1S 2.170(2) . ?
Cu2 O1T 2.1894(17) . ?
Cu2 P3 2.2407(3) . ?
P1 C31 1.8046(10) . ?
P1 C21 1.8182(10) . ?
P1 C1 1.8314(10) . ?
P2 C41 1.8137(10) . ?
P2 C51 1.8212(10) . ?
P2 C5 1.8484(10) . ?
P3 C61 1.8115(10) . ?
P3 C71 1.8263(9) . ?
P3 C9 1.8514(10) . ?
N1 C2 1.3428(13) . ?
N1 C1 1.3521(13) . ?
N2 C1 1.3288(13) . ?
N2 C4 1.3430(14) . ?
N3 C5 1.3439(13) . ?
N3 C6 1.3488(13) . ?
N4 C5 1.3320(13) . ?
N4 C8 1.3454(15) . ?
N5 C9 1.3473(12) . ?
N5 C10 1.3505(12) . ?
N6 C9 1.3323(12) . ?
N6 C12 1.3441(13) . ?
C2 C3 1.3908(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.3781(17) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.3839(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.3740(17) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.3859(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.3875(15) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C21 C22 1.3986(15) . ?
C21 C26 1.3992(14) . ?
C22 C23 1.3940(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.3842(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3893(15) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.3947(14) . ?
C31 C32 1.3976(13) . ?
C32 C33 1.3905(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.3873(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.3861(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.3879(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.3947(15) . ?
C41 C46 1.3979(15) . ?
C42 C43 1.3917(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.3848(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.3867(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.3908(16) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.3919(16) . ?
C51 C52 1.3976(16) . ?
C52 C53 1.3912(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.4002(18) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.3941(14) . ?
C61 C66 1.3980(14) . ?
C62 C63 1.3891(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.3861(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.3907(16) . ?
C64 H64 0.9500 . ?
C65 C66 1.3901(15) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.3952(14) . ?
C71 C72 1.4002(14) . ?
C72 C73 1.3930(14) . ?
C72 H72 0.9500 . ?
C73 C74 1.3882(17) . ?
C73 H73 0.9500 . ?
C74 C75 1.3874(16) . ?
C74 H74 0.9500 . ?
C75 C76 1.3918(14) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
O1S C1S 1.376(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1T C1T 1.414(4) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
O1U C1U 1.401(7) . ?
C1U H1U1 0.9800 . ?
C1U H1U2 0.9800 . ?
C1U H1U3 0.9800 . ?
O1V C1V 1.399(5) . ?
C1V H1V1 0.9800 . ?
C1V H1V2 0.9800 . ?
C1V H1V3 0.9800 . ?
O1W C1W 1.398(5) . ?
C1W H1W1 0.9800 . ?
C1W H1W2 0.9800 . ?
C1W H1W3 0.9800 . ?
O1X C1X 1.402(4) . ?
C1X H1X1 0.9800 . ?
C1X H1X2 0.9800 . ?
C1X H1X3 0.9800 . ?
O1Y C1Y 1.395(7) . ?
C1Y H1Y1 0.9800 . ?
C1Y H1Y2 0.9800 . ?
C1Y H1Y3 0.9800 . ?
P4 F4 1.5817(13) . ?
P4 F6 1.5842(13) . ?
P4 F2 1.5894(14) . ?
P4 F1 1.5900(14) . ?
P4 F3 1.6024(13) . ?
P4 F5 1.6102(12) . ?
P4A F6A 1.579(2) . ?
P4A F1A 1.584(2) . ?
P4A F2A 1.590(3) . ?
P4A F4A 1.591(3) . ?
P4A F5A 1.598(2) . ?
P4A F3A 1.604(2) . ?
P5 F9 1.5889(11) . ?
P5 F8 1.5903(12) . ?
P5 F11 1.5905(11) . ?
P5 F7 1.6043(11) . ?
P5 F10 1.6056(13) . ?
P5 F12 1.6072(12) . ?
P5A F10A 1.555(4) . ?
P5A F11A 1.576(4) . ?
P5A F7A 1.595(3) . ?
P5A F9A 1.601(4) . ?
P5A F8A 1.602(4) . ?
P5A F12A 1.612(4) . ?
