#------------------------------------------------------------------------------
#$Date: 2023-02-20 11:50:52 +0200 (Mon, 20 Feb 2023) $
#$Revision: 280985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712271.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_7712271
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_sum            'C65 H51 Cu2 F12 N4 P5'
_chemical_formula_weight         1398.02
_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                 90.055(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2335(12)
_cell_length_b                   15.8978(11)
_cell_length_c                   22.7583(15)
_cell_measurement_reflns_used    9670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      2.20
_cell_volume                     5873.4(7)
_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  0.0516
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            210392
_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         31.506
_diffrn_reflns_theta_min         1.540
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2840
_exptl_crystal_recrystallization_method
'Slow evaporation of a Acetonitrile/Toluene mixture'
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.607
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         19561
_refine_ls_number_restraints     1173
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0437
_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)+(0.0437P)²+8.4792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15180
_reflns_number_total             19561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03848j2.cif
_cod_data_source_block           P22026
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712271
_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   0.852
_shelx_estimated_absorpt_t_max   0.963
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 0.64033(2) 0.25330(2) 0.44276(2) 0.01465(5) Uani 1 1 d . . . . .
Cu2 Cu 0.77696(2) 0.25052(2) 0.51456(2) 0.01647(5) Uani 1 1 d . . . . .
P1 P 0.59341(3) 0.20924(3) 0.53360(2) 0.01566(9) Uani 1 1 d . . . . .
N1 N 0.71538(10) 0.29333(10) 0.58585(7) 0.0172(3) Uani 1 1 d . . . . .
C1 C 0.63461(12) 0.27801(12) 0.59132(9) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.58543(13) 0.31272(13) 0.63589(9) 0.0224(4) Uani 1 1 d . . . . .
H2 H 0.528670 0.298727 0.638675 0.027 Uiso 1 1 calc R U . . .
C3 C 0.62067(14) 0.36714(14) 0.67533(10) 0.0263(4) Uani 1 1 d . . . . .
H3 H 0.587992 0.392671 0.704989 0.032 Uiso 1 1 calc R U . . .
C4 C 0.70546(13) 0.38504(13) 0.67170(9) 0.0227(4) Uani 1 1 d . . . . .
C5 C 0.74537(15) 0.44150(15) 0.71032(10) 0.0288(5) Uani 1 1 d . . . . .
H5 H 0.714243 0.470492 0.739264 0.035 Uiso 1 1 calc R U . . .
C6 C 0.82843(15) 0.45477(15) 0.70638(10) 0.0305(5) Uani 1 1 d . . . . .
H6 H 0.854626 0.493171 0.732354 0.037 Uiso 1 1 calc R U . . .
C7 C 0.87517(14) 0.41160(14) 0.66391(10) 0.0267(4) Uani 1 1 d . . . . .
H7 H 0.933189 0.419199 0.662692 0.032 Uiso 1 1 calc R U . . .
C8 C 0.83811(13) 0.35873(13) 0.62424(9) 0.0224(4) Uani 1 1 d . . . . .
H8 H 0.870152 0.331486 0.594974 0.027 Uiso 1 1 calc R U . . .
C9 C 0.75243(12) 0.34486(12) 0.62698(9) 0.0190(4) Uani 1 1 d . . . . .
C11 C 0.48199(12) 0.21269(12) 0.54473(9) 0.0176(3) Uani 1 1 d . . . . .
C12 C 0.43414(12) 0.26320(12) 0.50811(9) 0.0203(4) Uani 1 1 d . . . . .
H12 H 0.459621 0.295790 0.478227 0.024 Uiso 1 1 calc R U . . .
C13 C 0.34890(13) 0.26594(13) 0.51527(11) 0.0253(4) Uani 1 1 d . . . . .
H13 H 0.316407 0.300096 0.490029 0.030 Uiso 1 1 calc R U . . .
C14 C 0.31131(13) 0.21899(14) 0.55912(11) 0.0266(4) Uani 1 1 d . . . . .
H14 H 0.253230 0.221257 0.563939 0.032 Uiso 1 1 calc R U . . .
C15 C 0.35863(13) 0.16862(14) 0.59602(10) 0.0251(4) Uani 1 1 d . . . . .
H15 H 0.332897 0.136721 0.626151 0.030 Uiso 1 1 calc R U . . .
C16 C 0.44372(13) 0.16498(13) 0.58877(9) 0.0215(4) Uani 1 1 d . . . . .
H16 H 0.475927 0.130088 0.613706 0.026 Uiso 1 1 calc R U . . .
C21 C 0.62147(12) 0.10497(12) 0.56145(9) 0.0183(3) Uani 1 1 d . . . . .
C22 C 0.66154(13) 0.09313(13) 0.61497(9) 0.0231(4) Uani 1 1 d . . . . .
H22 H 0.673666 0.140113 0.639273 0.028 Uiso 1 1 calc R U . . .
C23 C 0.68390(14) 0.01235(14) 0.63293(10) 0.0277(4) Uani 1 1 d . . . . .
H23 H 0.711597 0.004741 0.669335 0.033 Uiso 1 1 calc R U . . .
C24 C 0.66606(15) -0.05685(14) 0.59816(11) 0.0293(5) Uani 1 1 d . . . . .
H24 H 0.681919 -0.111643 0.610397 0.035 Uiso 1 1 calc R U . . .
C25 C 0.62482(16) -0.04548(13) 0.54529(11) 0.0294(5) Uani 1 1 d . . . . .
H25 H 0.611470 -0.092770 0.521608 0.035 Uiso 1 1 calc R U . . .
C26 C 0.60294(14) 0.03503(13) 0.52682(9) 0.0234(4) Uani 1 1 d . . . . .
H26 H 0.575207 0.042376 0.490407 0.028 Uiso 1 1 calc R U . . .
P2 P 0.68750(3) 0.39066(3) 0.44222(2) 0.01545(9) Uani 1 1 d . . . . .
N2 N 0.84030(10) 0.33856(10) 0.46746(7) 0.0168(3) Uani 1 1 d . . . . .
C31 C 0.80014(12) 0.39693(12) 0.43631(8) 0.0169(3) Uani 1 1 d . . . . .
C32 C 0.84020(12) 0.46155(13) 0.40490(9) 0.0210(4) Uani 1 1 d . . . . .
H32 H 0.809277 0.501133 0.382718 0.025 Uiso 1 1 calc R U . . .
C33 C 0.92459(13) 0.46632(14) 0.40691(10) 0.0248(4) Uani 1 1 d . . . . .
H33 H 0.952493 0.510032 0.386596 0.030 Uiso 1 1 calc R U . . .
C34 C 0.96982(12) 0.40624(13) 0.43918(9) 0.0213(4) Uani 1 1 d . . . . .
C35 C 1.05651(13) 0.40707(15) 0.44291(11) 0.0297(5) Uani 1 1 d . . . . .
H35 H 1.086831 0.449752 0.423285 0.036 Uiso 1 1 calc R U . . .
C36 C 1.09729(14) 0.34694(16) 0.47455(12) 0.0322(5) Uani 1 1 d . . . . .
H36 H 1.155702 0.348156 0.476936 0.039 Uiso 1 1 calc R U . . .
C37 C 1.05287(13) 0.28313(15) 0.50363(11) 0.0276(4) Uani 1 1 d . . . . .
H37 H 1.081728 0.241473 0.525371 0.033 Uiso 1 1 calc R U . . .
C38 C 0.96895(13) 0.28049(13) 0.50094(10) 0.0226(4) Uani 1 1 d . . . . .
H38 H 0.939877 0.237073 0.520726 0.027 Uiso 1 1 calc R U . . .
C39 C 0.92507(12) 0.34202(12) 0.46886(8) 0.0175(3) Uani 1 1 d . . . . .
C41 C 0.67003(12) 0.45660(11) 0.50702(9) 0.0180(3) Uani 1 1 d . . . . .
C42 C 0.73203(13) 0.50439(12) 0.53353(9) 0.0204(4) Uani 1 1 d . . . . .
H42 H 0.786881 0.501020 0.519212 0.025 Uiso 1 1 calc R U . . .
C43 C 0.71401(14) 0.55692(13) 0.58075(10) 0.0241(4) Uani 1 1 d . . . . .
H43 H 0.756626 0.588758 0.598776 0.029 Uiso 1 1 calc R U . . .
C44 C 0.63379(14) 0.56281(14) 0.60154(10) 0.0258(4) Uani 1 1 d . . . . .
H44 H 0.621382 0.599445 0.633301 0.031 Uiso 1 1 calc R U . . .
C45 C 0.57194(14) 0.51529(14) 0.57597(10) 0.0259(4) Uani 1 1 d . . . . .
H45 H 0.517102 0.519258 0.590242 0.031 Uiso 1 1 calc R U . . .
C46 C 0.59009(12) 0.46147(13) 0.52915(9) 0.0210(4) Uani 1 1 d . . . . .
H46 H 0.547712 0.428017 0.512312 0.025 Uiso 1 1 calc R U . . .
C51 C 0.65284(11) 0.45907(12) 0.38253(9) 0.0180(3) Uani 1 1 d . . . . .
C52 C 0.64855(13) 0.54696(12) 0.38954(10) 0.0218(4) Uani 1 1 d . . . . .
H52 H 0.662592 0.571693 0.426207 0.026 Uiso 1 1 calc R U . . .
C53 C 0.62386(13) 0.59754(13) 0.34306(10) 0.0243(4) Uani 1 1 d . . . . .
H53 H 0.622201 0.656889 0.347807 0.029 Uiso 1 1 calc R U . . .
C54 C 0.60163(13) 0.56205(14) 0.28983(10) 0.0247(4) Uani 1 1 d . . . . .
H54 H 0.583675 0.596861 0.258399 0.030 Uiso 1 1 calc R U . . .
C55 C 0.60566(14) 0.47506(14) 0.28245(10) 0.0256(4) Uani 1 1 d . . . . .
H55 H 0.590546 0.450665 0.245888 0.031 Uiso 1 1 calc R U . . .
C56 C 0.63170(12) 0.42396(12) 0.32838(9) 0.0203(4) Uani 1 1 d . . . . .
H56 H 0.635135 0.364821 0.322895 0.024 Uiso 1 1 calc R U . . .
P3 P 0.72822(3) 0.15658(3) 0.40002(2) 0.01532(9) Uani 1 1 d . . . . .
N3 N 0.80350(10) 0.12710(10) 0.50307(7) 0.0175(3) Uani 1 1 d . . . . .
C61 C 0.78255(12) 0.08895(12) 0.45292(9) 0.0174(3) Uani 1 1 d . . . . .
C62 C 0.80316(14) 0.00451(13) 0.44009(10) 0.0236(4) Uani 1 1 d . . . . .
H62 H 0.787510 -0.020239 0.403760 0.028 Uiso 1 1 calc R U . . .
C63 C 0.84603(16) -0.04083(14) 0.48098(11) 0.0302(5) Uani 1 1 d . . . . .
H63 H 0.860972 -0.097443 0.472934 0.036 Uiso 1 1 calc R U . . .
C64 C 0.86814(15) -0.00388(14) 0.53500(11) 0.0285(5) Uani 1 1 d . . . . .
C65 C 0.9100(2) -0.04835(17) 0.58006(13) 0.0443(7) Uani 1 1 d . . . . .
H65 H 0.924341 -0.105699 0.574269 0.053 Uiso 1 1 calc R U . . .
C66 C 0.9300(2) -0.00958(18) 0.63160(13) 0.0488(8) Uani 1 1 d . . . . .
H66 H 0.958235 -0.040054 0.661351 0.059 Uiso 1 1 calc R U . . .
C67 C 0.90905(18) 0.07536(16) 0.64102(12) 0.0376(6) Uani 1 1 d . . . . .
H67 H 0.923937 0.101992 0.676858 0.045 Uiso 1 1 calc R U . . .
C68 C 0.86735(14) 0.11982(14) 0.59887(10) 0.0261(4) Uani 1 1 d . . . . .
H68 H 0.852646 0.176766 0.605950 0.031 Uiso 1 1 calc R U . . .
C69 C 0.84605(13) 0.08140(12) 0.54481(9) 0.0207(4) Uani 1 1 d . . . . .
C71 C 0.81411(12) 0.19586(11) 0.35580(9) 0.0175(3) Uani 1 1 d . . . . .
C72 C 0.89644(12) 0.18602(13) 0.37256(9) 0.0212(4) Uani 1 1 d . . . . .
H72 H 0.909736 0.155335 0.407110 0.025 Uiso 1 1 calc R U . . .
C73 C 0.95909(13) 0.22125(14) 0.33857(10) 0.0235(4) Uani 1 1 d . . . . .
H73 H 1.014892 0.215671 0.350562 0.028 Uiso 1 1 calc R U . . .
C74 C 0.94017(13) 0.26427(13) 0.28746(10) 0.0235(4) Uani 1 1 d . . . . .
H74 H 0.982988 0.287817 0.264275 0.028 Uiso 1 1 calc R U . . .
C75 C 0.85849(14) 0.27307(13) 0.27002(10) 0.0234(4) Uani 1 1 d . . . . .
H75 H 0.845636 0.301796 0.234574 0.028 Uiso 1 1 calc R U . . .
C76 C 0.79544(13) 0.23977(12) 0.30448(9) 0.0203(4) Uani 1 1 d . . . . .
H76 H 0.739628 0.247035 0.292951 0.024 Uiso 1 1 calc R U . . .
C81 C 0.67578(12) 0.08328(11) 0.35066(8) 0.0172(3) Uani 1 1 d . . . . .
C82 C 0.59242(12) 0.06593(12) 0.36002(9) 0.0192(4) Uani 1 1 d . . . . .
H82 H 0.565247 0.089047 0.393256 0.023 Uiso 1 1 calc R U . . .
C83 C 0.54885(13) 0.01509(13) 0.32108(10) 0.0244(4) Uani 1 1 d . . . . .
H83 H 0.492035 0.004236 0.327559 0.029 Uiso 1 1 calc R U . . .
C84 C 0.58828(15) -0.01971(13) 0.27286(10) 0.0268(4) Uani 1 1 d . . . . .
H84 H 0.558304 -0.053594 0.245912 0.032 Uiso 1 1 calc R U . . .
C85 C 0.67160(15) -0.00497(14) 0.26400(10) 0.0263(4) Uani 1 1 d . . . . .
H85 H 0.699029 -0.030351 0.231690 0.032 Uiso 1 1 calc R U . . .
C86 C 0.71511(13) 0.04687(13) 0.30229(9) 0.0220(4) Uani 1 1 d . . . . .
H86 H 0.771885 0.057600 0.295538 0.026 Uiso 1 1 calc R U . . .
N4 N 0.54461(11) 0.25492(10) 0.38461(8) 0.0205(3) Uani 1 1 d . . . . .
C91 C 0.50113(13) 0.24435(13) 0.34643(10) 0.0237(4) Uani 1 1 d . . . . .
C92 C 0.44422(15) 0.22849(19) 0.29822(12) 0.0368(6) Uani 1 1 d . . . . .
H92A H 0.469808 0.190013 0.269980 0.055 Uiso 1 1 calc R U . . .
H92B H 0.430905 0.281672 0.278614 0.055 Uiso 1 1 calc R U . . .
H92C H 0.393633 0.203119 0.313615 0.055 Uiso 1 1 calc R U . . .
P4 P 0.70555(4) 0.21527(4) 0.79464(3) 0.03283(14) Uani 1 1 d D . . . .
F1 F 0.75950(12) 0.13164(12) 0.78799(9) 0.0558(5) Uani 1 1 d D . . . .
F2 F 0.65291(11) 0.29895(11) 0.80147(8) 0.0490(4) Uani 1 1 d D . . . .
F3 F 0.65020(13) 0.18818(15) 0.73958(9) 0.0643(6) Uani 1 1 d D . . . .
F4 F 0.64350(11) 0.16654(12) 0.83647(8) 0.0511(5) Uani 1 1 d D . . . .
F5 F 0.76064(12) 0.24041(12) 0.85058(8) 0.0513(4) Uani 1 1 d D . . . .
F6 F 0.76804(11) 0.26103(13) 0.75166(9) 0.0600(6) Uani 1 1 d D . . . .
P5 P 0.6141(4) 0.2547(4) 0.1731(3) 0.0310(7) Uani 0.551(11) 1 d D U P A 1
F7 F 0.6159(3) 0.1983(5) 0.2307(3) 0.0625(18) Uani 0.551(11) 1 d D U P A 1
F8 F 0.6128(7) 0.3168(6) 0.1177(4) 0.0443(18) Uani 0.551(11) 1 d D U P A 1
F9 F 0.6717(6) 0.1932(4) 0.1406(5) 0.113(4) Uani 0.551(11) 1 d D U P A 1
F10 F 0.5346(5) 0.2089(6) 0.1511(4) 0.069(2) Uani 0.551(11) 1 d D U P A 1
F11 F 0.5557(3) 0.3187(3) 0.2077(3) 0.0513(13) Uani 0.551(11) 1 d D U P A 1
F12 F 0.6915(3) 0.3069(5) 0.1962(3) 0.0648(18) Uani 0.551(11) 1 d D U P A 1
P5A P 0.6147(5) 0.2409(5) 0.1669(3) 0.0351(11) Uani 0.449(11) 1 d D U P A 2
F7A F 0.5993(6) 0.1650(6) 0.2108(4) 0.082(3) Uani 0.449(11) 1 d D U P A 2
F8A F 0.6270(9) 0.3169(7) 0.1227(5) 0.054(3) Uani 0.449(11) 1 d D U P A 2
F9A F 0.6427(5) 0.1773(5) 0.1167(3) 0.0579(17) Uani 0.449(11) 1 d D U P A 2
F10A F 0.5217(4) 0.2316(6) 0.1472(5) 0.053(2) Uani 0.449(11) 1 d D U P A 2
F11A F 0.5909(7) 0.3023(6) 0.2182(3) 0.079(3) Uani 0.449(11) 1 d D U P A 2
F12A F 0.7082(3) 0.2473(10) 0.1841(3) 0.098(3) Uani 0.449(11) 1 d D U P A 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'
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
N4 Cu1 P1 109.42(5) . . ?
N4 Cu1 P3 101.85(5) . . ?
P1 Cu1 P3 112.241(19) . . ?
N4 Cu1 P2 103.68(5) . . ?
P1 Cu1 P2 113.567(19) . . ?
P3 Cu1 P2 114.890(19) . . ?
N4 Cu1 Cu2 175.95(5) . . ?
P1 Cu1 Cu2 74.363(15) . . ?
P3 Cu1 Cu2 75.053(15) . . ?
P2 Cu1 Cu2 75.639(15) . . ?
N1 Cu2 N3 122.30(6) . . ?
N1 Cu2 N2 116.09(6) . . ?
N3 Cu2 N2 119.27(6) . . ?
N1 Cu2 Cu1 94.13(5) . . ?
N3 Cu2 Cu1 96.33(5) . . ?
N2 Cu2 Cu1 94.78(5) . . ?
C11 P1 C21 103.00(9) . . ?
C11 P1 C1 104.06(9) . . ?
C21 P1 C1 101.60(9) . . ?
C11 P1 Cu1 116.22(7) . . ?
C21 P1 Cu1 120.09(6) . . ?
C1 P1 Cu1 109.85(6) . . ?
C1 N1 C9 118.07(17) . . ?
C1 N1 Cu2 119.84(13) . . ?
C9 N1 Cu2 121.83(13) . . ?
N1 C1 C2 123.57(18) . . ?
N1 C1 P1 113.45(14) . . ?
C2 C1 P1 122.96(15) . . ?
C3 C2 C1 118.91(19) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 122.7(2) . . ?
C3 C4 C9 118.39(19) . . ?
C5 C4 C9 118.9(2) . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.9(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
N1 C9 C8 119.47(18) . . ?
N1 C9 C4 121.15(18) . . ?
C8 C9 C4 119.38(18) . . ?
C12 C11 C16 119.48(18) . . ?
C12 C11 P1 119.05(15) . . ?
C16 C11 P1 121.47(15) . . ?
C11 C12 C13 120.06(19) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C21 C26 119.10(18) . . ?
C22 C21 P1 122.72(15) . . ?
C26 C21 P1 118.18(15) . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C51 P2 C41 102.12(9) . . ?
C51 P2 C31 102.66(9) . . ?
C41 P2 C31 100.53(9) . . ?
C51 P2 Cu1 117.62(7) . . ?
C41 P2 Cu1 118.96(6) . . ?
C31 P2 Cu1 112.40(6) . . ?
C31 N2 C39 118.11(16) . . ?
C31 N2 Cu2 120.57(13) . . ?
C39 N2 Cu2 121.26(13) . . ?
N2 C31 C32 123.31(17) . . ?
N2 C31 P2 114.12(14) . . ?
C32 C31 P2 122.43(15) . . ?
C33 C32 C31 118.94(19) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C34 119.93(19) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 122.97(19) . . ?
C35 C34 C39 119.20(19) . . ?
C33 C34 C39 117.84(18) . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.3(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
N2 C39 C38 119.17(17) . . ?
N2 C39 C34 121.86(17) . . ?
C38 C39 C34 118.97(18) . . ?
C46 C41 C42 118.94(18) . . ?
C46 C41 P2 117.86(15) . . ?
C42 C41 P2 123.14(15) . . ?
C43 C42 C41 120.50(19) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 120.1(2) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.0(2) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 120.40(19) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C56 C51 C52 119.01(18) . . ?
C56 C51 P2 119.56(14) . . ?
C52 C51 P2 121.41(16) . . ?
C53 C52 C51 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 120.39(19) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.8(2) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 120.2(2) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 120.32(19) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C81 P3 C71 103.54(9) . . ?
C81 P3 C61 104.62(9) . . ?
C71 P3 C61 101.21(9) . . ?
C81 P3 Cu1 113.27(6) . . ?
C71 P3 Cu1 118.36(6) . . ?
C61 P3 Cu1 114.15(6) . . ?
C61 N3 C69 118.41(16) . . ?
C61 N3 Cu2 119.73(13) . . ?
C69 N3 Cu2 121.81(13) . . ?
N3 C61 C62 123.17(18) . . ?
N3 C61 P3 114.54(13) . . ?
C62 C61 P3 122.24(15) . . ?
C63 C62 C61 118.7(2) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C64 120.2(2) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C65 123.0(2) . . ?
C63 C64 C69 118.1(2) . . ?
C65 C64 C69 118.9(2) . . ?
C66 C65 C64 120.7(2) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C67 120.4(2) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C68 C67 C66 120.5(2) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C69 120.4(2) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
N3 C69 C68 119.50(18) . . ?
N3 C69 C64 121.36(19) . . ?
C68 C69 C64 119.13(19) . . ?
C76 C71 C72 119.45(18) . . ?
C76 C71 P3 117.81(15) . . ?
C72 C71 P3 122.71(15) . . ?
C73 C72 C71 120.05(19) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C74 C73 C72 120.2(2) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 120.03(19) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C76 120.1(2) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 C75 120.15(19) . . ?
C71 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C82 C81 C86 118.76(18) . . ?
C82 C81 P3 118.85(14) . . ?
C86 C81 P3 122.33(15) . . ?
C83 C82 C81 120.60(19) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C84 C83 C82 120.1(2) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 119.9(2) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C84 C85 C86 120.2(2) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C85 C86 C81 120.41(19) . . ?
C85 C86 H86 119.8 . . ?
C81 C86 H86 119.8 . . ?
C91 N4 Cu1 166.02(18) . . ?
N4 C91 C92 178.2(2) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
F6 P4 F4 178.03(13) . . ?
F6 P4 F2 91.18(10) . . ?
F4 P4 F2 90.48(10) . . ?
F6 P4 F1 88.41(11) . . ?
F4 P4 F1 89.94(11) . . ?
F2 P4 F1 179.32(12) . . ?
F6 P4 F3 89.97(12) . . ?
F4 P4 F3 88.98(12) . . ?
F2 P4 F3 90.01(11) . . ?
F1 P4 F3 90.53(12) . . ?
F6 P4 F5 91.07(11) . . ?
F4 P4 F5 89.96(11) . . ?
F2 P4 F5 90.76(11) . . ?
F1 P4 F5 88.70(11) . . ?
F3 P4 F5 178.69(12) . . ?
F9 P5 F10 92.9(5) . . ?
F9 P5 F7 91.5(5) . . ?
F10 P5 F7 90.9(4) . . ?
F9 P5 F12 90.6(5) . . ?
F10 P5 F12 176.2(5) . . ?
F7 P5 F12 90.5(4) . . ?
F9 P5 F11 179.0(6) . . ?
F10 P5 F11 88.0(5) . . ?
F7 P5 F11 88.0(4) . . ?
F12 P5 F11 88.5(4) . . ?
F9 P5 F8 91.1(6) . . ?
F10 P5 F8 91.4(5) . . ?
F7 P5 F8 176.4(6) . . ?
F12 P5 F8 87.1(4) . . ?
F11 P5 F8 89.4(5) . . ?
F12A P5A F11A 90.8(5) . . ?
F12A P5A F10A 177.3(7) . . ?
F11A P5A F10A 91.9(6) . . ?
F12A P5A F8A 89.2(7) . . ?
F11A P5A F8A 91.7(6) . . ?
F10A P5A F8A 90.7(7) . . ?
F12A P5A F7A 92.6(6) . . ?
F11A P5A F7A 88.0(6) . . ?
F10A P5A F7A 87.5(6) . . ?
F8A P5A F7A 178.2(8) . . ?
F12A P5A F9A 86.7(5) . . ?
F11A P5A F9A 177.2(7) . . ?
F10A P5A F9A 90.6(5) . . ?
F8A P5A F9A 89.6(7) . . ?
F7A P5A F9A 90.7(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 N4 2.0402(18) . ?
Cu1 P1 2.3124(5) . ?
Cu1 P3 2.3127(5) . ?
Cu1 P2 2.3142(5) . ?
Cu1 Cu2 2.7539(4) . ?
Cu2 N1 2.0243(16) . ?
Cu2 N3 2.0259(16) . ?
Cu2 N2 2.0414(16) . ?
P1 C11 1.8275(19) . ?
P1 C21 1.8321(19) . ?
P1 C1 1.835(2) . ?
N1 C1 1.339(2) . ?
N1 C9 1.381(2) . ?
C1 C2 1.404(3) . ?
C2 C3 1.371(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(3) . ?
C4 C9 1.424(3) . ?
C5 C6 1.368(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.408(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(3) . ?
C8 H8 0.9500 . ?
C11 C12 1.393(3) . ?
C11 C16 1.402(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.393(3) . ?
C21 C26 1.395(3) . ?
C22 C23 1.396(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
P2 C51 1.828(2) . ?
P2 C41 1.832(2) . ?
P2 C31 1.8362(19) . ?
N2 C31 1.337(2) . ?
N2 C39 1.378(2) . ?
C31 C32 1.411(3) . ?
C32 C33 1.373(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.410(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.410(3) . ?
C34 C39 1.424(3) . ?
C35 C36 1.367(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.410(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.364(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.413(3) . ?
C38 H38 0.9500 . ?
C41 C46 1.395(3) . ?
C41 C42 1.397(3) . ?
C42 C43 1.392(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.395(3) . ?
C51 C52 1.408(3) . ?
C52 C53 1.388(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
P3 C81 1.8284(19) . ?
P3 C71 1.8301(19) . ?
P3 C61 1.839(2) . ?
N3 C61 1.336(2) . ?
N3 C69 1.381(3) . ?
C61 C62 1.414(3) . ?
C62 C63 1.367(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.409(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.419(3) . ?
C64 C69 1.420(3) . ?
C65 C66 1.364(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.409(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.370(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.416(3) . ?
C68 H68 0.9500 . ?
C71 C76 1.394(3) . ?
C71 C72 1.398(3) . ?
C72 C73 1.396(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.384(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.391(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.394(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.397(3) . ?
C81 C86 1.398(3) . ?
C82 C83 1.392(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.386(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.388(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.392(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
N4 C91 1.132(3) . ?
C91 C92 1.456(3) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
P4 F6 1.5865(18) . ?
P4 F4 1.5882(17) . ?
P4 F2 1.5888(18) . ?
P4 F1 1.5994(19) . ?
P4 F3 1.600(2) . ?
P4 F5 1.6056(19) . ?
P5 F9 1.543(7) . ?
P5 F10 1.565(7) . ?
P5 F7 1.588(6) . ?
P5 F12 1.594(6) . ?
P5 F11 1.598(6) . ?
P5 F8 1.602(7) . ?
P5A F12A 1.570(8) . ?
P5A F11A 1.571(8) . ?
P5A F10A 1.583(8) . ?
P5A F8A 1.585(9) . ?
P5A F7A 1.587(8) . ?
P5A F9A 1.591(8) . ?
