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#$Date: 2023-02-20 11:50:52 +0200 (Mon, 20 Feb 2023) $
#$Revision: 280985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712270.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_7712270
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            'C50 H45 Cu2 F12 N8 O P5'
_chemical_formula_weight         1283.87
_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                 91.9247(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3403(4)
_cell_length_b                   21.7180(7)
_cell_length_c                   19.9719(6)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.89
_cell_measurement_theta_min      2.18
_cell_volume                     5349.6(3)
_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 0.999
_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  0.0907
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            268078
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.386
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.6600
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/Hexanes'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         16323
_refine_ls_number_restraints     1444
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0655
_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)+(0.0375P)²+45.6337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14477
_reflns_number_total             16323
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03848j2.cif
_cod_data_source_block           P21024
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712270
_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   0.782
_shelx_estimated_absorpt_t_max   0.848
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 0.80803(4) 0.64849(2) 0.38642(2) 0.01237(10) Uani 1 1 d . . . . .
Cu2 Cu 0.73578(4) 0.76282(2) 0.38194(2) 0.01285(10) Uani 1 1 d . . . . .
N3 N 0.6072(3) 0.74462(16) 0.31102(16) 0.0163(6) Uani 1 1 d . . . . .
N4 N 0.5275(3) 0.67970(16) 0.22602(18) 0.0188(6) Uani 1 1 d . . . . .
C1 C 0.5995(3) 0.69165(18) 0.27562(18) 0.0145(6) Uani 1 1 d . . . . .
C2 C 0.5338(3) 0.7888(2) 0.2956(2) 0.0205(8) Uani 1 1 d . . . . .
H2 H 0.536681 0.826715 0.319255 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4541(3) 0.7800(2) 0.2460(2) 0.0220(8) Uani 1 1 d . . . . .
H3 H 0.401564 0.810909 0.235841 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4538(3) 0.7245(2) 0.2116(2) 0.0226(8) Uani 1 1 d . . . . .
H4 H 0.400556 0.717732 0.176943 0.027 Uiso 1 1 calc R U . . .
P1 P 0.69501(8) 0.62903(4) 0.29944(5) 0.01345(17) Uani 1 1 d D U . . .
C21 C 0.6009(15) 0.5650(7) 0.3063(7) 0.018(2) Uani 0.62(4) 1 d D U P A 1
C22 C 0.5595(16) 0.5325(8) 0.2503(8) 0.023(2) Uani 0.62(4) 1 d D U P A 1
H22 H 0.580950 0.543894 0.206776 0.027 Uiso 0.62(4) 1 calc R U P A 1
C23 C 0.4872(11) 0.4834(6) 0.2577(9) 0.025(2) Uani 0.62(4) 1 d D U P A 1
H23 H 0.460634 0.461245 0.219568 0.030 Uiso 0.62(4) 1 calc R U P A 1
C24 C 0.4549(10) 0.4676(5) 0.3212(9) 0.028(2) Uani 0.62(4) 1 d D U P A 1
H24 H 0.405350 0.434645 0.326389 0.034 Uiso 0.62(4) 1 calc R U P A 1
C25 C 0.4940(9) 0.4993(5) 0.3772(8) 0.025(2) Uani 0.62(4) 1 d D U P A 1
H25 H 0.472010 0.487852 0.420553 0.030 Uiso 0.62(4) 1 calc R U P A 1
C26 C 0.5656(10) 0.5481(6) 0.3693(6) 0.019(2) Uani 0.62(4) 1 d D U P A 1
H26 H 0.591009 0.570412 0.407625 0.023 Uiso 0.62(4) 1 calc R U P A 1
C21A C 0.610(3) 0.5611(11) 0.2967(10) 0.015(3) Uani 0.38(4) 1 d D U P A 2
C22A C 0.568(3) 0.5373(13) 0.2366(10) 0.019(3) Uani 0.38(4) 1 d D U P A 2
H22A H 0.587548 0.554914 0.195245 0.023 Uiso 0.38(4) 1 calc R U P A 2
C23A C 0.496(2) 0.4873(10) 0.2369(12) 0.026(3) Uani 0.38(4) 1 d D U P A 2
H23A H 0.470410 0.469175 0.196112 0.031 Uiso 0.38(4) 1 calc R U P A 2
C24A C 0.4630(16) 0.4648(8) 0.2978(13) 0.024(3) Uani 0.38(4) 1 d D U P A 2
H24A H 0.411422 0.432309 0.298364 0.029 Uiso 0.38(4) 1 calc R U P A 2
C25A C 0.5034(15) 0.4884(9) 0.3579(11) 0.023(3) Uani 0.38(4) 1 d D U P A 2
H25A H 0.480086 0.472073 0.399103 0.027 Uiso 0.38(4) 1 calc R U P A 2
C26A C 0.5785(15) 0.5365(9) 0.3577(10) 0.015(3) Uani 0.38(4) 1 d D U P A 2
H26A H 0.608025 0.552362 0.398749 0.018 Uiso 0.38(4) 1 calc R U P A 2
C31 C 0.7713(13) 0.6116(5) 0.2258(7) 0.019(2) Uani 0.533(14) 1 d D U P A 1
C32 C 0.7986(10) 0.6570(5) 0.1813(5) 0.0221(19) Uani 0.533(14) 1 d D U P A 1
H32 H 0.764819 0.696215 0.183534 0.027 Uiso 0.533(14) 1 calc R U P A 1
C33 C 0.8760(7) 0.6459(5) 0.1326(5) 0.0247(18) Uani 0.533(14) 1 d D U P A 1
H33 H 0.894182 0.676951 0.101422 0.030 Uiso 0.533(14) 1 calc R U P A 1
C34 C 0.9254(7) 0.5884(5) 0.1313(5) 0.028(2) Uani 0.533(14) 1 d D U P A 1
H34 H 0.978038 0.580366 0.098803 0.034 Uiso 0.533(14) 1 calc R U P A 1
C35 C 0.8998(6) 0.5424(5) 0.1762(5) 0.0245(19) Uani 0.533(14) 1 d D U P A 1
H35 H 0.934858 0.503536 0.174502 0.029 Uiso 0.533(14) 1 calc R U P A 1
C36 C 0.8224(8) 0.5535(5) 0.2239(5) 0.0221(18) Uani 0.533(14) 1 d D U P A 1
H36 H 0.804215 0.522322 0.254891 0.027 Uiso 0.533(14) 1 calc R U P A 1
C31A C 0.7757(14) 0.6274(6) 0.2239(7) 0.016(2) Uani 0.467(14) 1 d D U P A 2
C32A C 0.7874(10) 0.6786(6) 0.1826(6) 0.020(2) Uani 0.467(14) 1 d D U P A 2
H32A H 0.748261 0.715237 0.191039 0.024 Uiso 0.467(14) 1 calc R U P A 2
C33A C 0.8569(9) 0.6759(6) 0.1285(5) 0.029(2) Uani 0.467(14) 1 d D U P A 2
H33A H 0.863751 0.710735 0.100098 0.035 Uiso 0.467(14) 1 calc R U P A 2
C34A C 0.9157(8) 0.6230(6) 0.1161(5) 0.029(2) Uani 0.467(14) 1 d D U P A 2
H34A H 0.962414 0.621669 0.079231 0.034 Uiso 0.467(14) 1 calc R U P A 2
C35A C 0.9067(9) 0.5719(6) 0.1573(6) 0.029(2) Uani 0.467(14) 1 d D U P A 2
H35A H 0.947828 0.535847 0.149317 0.035 Uiso 0.467(14) 1 calc R U P A 2
C36A C 0.8364(9) 0.5742(6) 0.2106(6) 0.024(2) Uani 0.467(14) 1 d D U P A 2
H36A H 0.829482 0.539110 0.238542 0.029 Uiso 0.467(14) 1 calc R U P A 2
N5 N 0.8464(3) 0.78402(16) 0.31108(16) 0.0160(6) Uani 1 1 d . . . . .
N6 N 1.0115(3) 0.76172(17) 0.25573(18) 0.0220(7) Uani 1 1 d . . . . .
C5 C 0.9412(3) 0.75325(18) 0.30411(19) 0.0160(7) Uani 1 1 d . . . . .
C6 C 0.8216(4) 0.82657(19) 0.2648(2) 0.0219(8) Uani 1 1 d . . . . .
H6 H 0.755711 0.848926 0.267576 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8906(5) 0.8388(2) 0.2125(2) 0.0302(10) Uani 1 1 d . . . . .
H7 H 0.873321 0.869324 0.179708 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9841(4) 0.8052(2) 0.2103(2) 0.0305(10) Uani 1 1 d . . . . .
H8 H 1.032003 0.812850 0.174999 0.037 Uiso 1 1 calc R U . . .
P2 P 0.96861(7) 0.69588(4) 0.37015(5) 0.01282(17) Uani 1 1 d D . . . .
C41 C 1.0175(3) 0.74491(17) 0.43875(18) 0.0156(7) Uani 1 1 d D . . . .
C42 C 1.0250(3) 0.71913(19) 0.50310(18) 0.0176(7) Uani 1 1 d D . . . .
H42 H 1.002944 0.677743 0.509816 0.021 Uiso 1 1 calc R U . . .
C43 C 1.0647(3) 0.7538(2) 0.5573(2) 0.0209(8) Uani 1 1 d D . . . .
H43 H 1.070017 0.736038 0.600722 0.025 Uiso 1 1 calc R U . . .
C44 C 1.0964(3) 0.8143(2) 0.5476(2) 0.0244(9) Uani 1 1 d D . . . .
H44 H 1.122388 0.838112 0.584701 0.029 Uiso 1 1 calc R U . . .
C45 C 1.0905(4) 0.8403(2) 0.4843(2) 0.0251(9) Uani 1 1 d D . . . .
H45 H 1.113338 0.881610 0.477933 0.030 Uiso 1 1 calc R U . . .
C46 C 1.0508(3) 0.80576(19) 0.4296(2) 0.0204(8) Uani 1 1 d D . . . .
H46 H 1.046551 0.823687 0.386155 0.024 Uiso 1 1 calc R U . . .
C51 C 1.0891(3) 0.65596(18) 0.34436(19) 0.0172(7) Uani 1 1 d D . . . .
C52 C 1.0794(4) 0.59638(19) 0.3198(2) 0.0244(9) Uani 1 1 d D . . . .
H52 H 1.010350 0.577125 0.316218 0.029 Uiso 1 1 calc R U . . .
C53 C 1.1719(5) 0.5649(2) 0.3003(2) 0.0335(12) Uani 1 1 d D . . . .
H53 H 1.165409 0.524581 0.282178 0.040 Uiso 1 1 calc R U . . .
C54 C 1.2725(4) 0.5920(3) 0.3073(2) 0.0384(13) Uani 1 1 d D . . . .
H54 H 1.335259 0.569767 0.295391 0.046 Uiso 1 1 calc R U . . .
C55 C 1.2830(4) 0.6514(3) 0.3316(2) 0.0367(12) Uani 1 1 d D . . . .
H55 H 1.352643 0.669884 0.335990 0.044 Uiso 1 1 calc R U . . .
C56 C 1.1911(3) 0.6842(2) 0.3496(2) 0.0260(9) Uani 1 1 d D . . . .
H56 H 1.197685 0.725414 0.365201 0.031 Uiso 1 1 calc R U . . .
N7 N 0.7922(3) 0.61877(15) 0.48044(15) 0.0140(6) Uani 1 1 d . . . . .
N8 N 0.7611(3) 0.65505(17) 0.59099(17) 0.0200(7) Uani 1 1 d . . . . .
C9 C 0.7604(3) 0.66171(17) 0.52452(18) 0.0133(6) Uani 1 1 d . . . . .
C10 C 0.8228(3) 0.56334(19) 0.5052(2) 0.0197(7) Uani 1 1 d . . . . .
H10 H 0.844454 0.531862 0.475420 0.024 Uiso 1 1 calc R U . . .
C11 C 0.8229(4) 0.5519(2) 0.5731(2) 0.0227(8) Uani 1 1 d . . . . .
H11 H 0.842486 0.512615 0.590717 0.027 Uiso 1 1 calc R U . . .
C12 C 0.7936(3) 0.5993(2) 0.6146(2) 0.0219(8) Uani 1 1 d . . . . .
H12 H 0.796322 0.592649 0.661650 0.026 Uiso 1 1 calc R U . . .
P3 P 0.70355(7) 0.73230(4) 0.48549(5) 0.01256(17) Uani 1 1 d D . . . .
C61 C 0.7322(3) 0.79191(17) 0.54749(17) 0.0142(6) Uani 1 1 d D . . . .
C62 C 0.8193(3) 0.83150(18) 0.53708(19) 0.0164(7) Uani 1 1 d D . . . .
H62 H 0.862661 0.825954 0.499114 0.020 Uiso 1 1 calc R U . . .
C63 C 0.8431(3) 0.87913(19) 0.5822(2) 0.0191(7) Uani 1 1 d D . . . .
H63 H 0.902646 0.905778 0.575021 0.023 Uiso 1 1 calc R U . . .
C64 C 0.7793(3) 0.88749(19) 0.6376(2) 0.0202(8) Uani 1 1 d D . . . .
H64 H 0.794615 0.920267 0.667924 0.024 Uiso 1 1 calc R U . . .
C65 C 0.6932(3) 0.8479(2) 0.6485(2) 0.0206(8) Uani 1 1 d D . . . .
H65 H 0.650643 0.853408 0.686848 0.025 Uiso 1 1 calc R U . . .
C66 C 0.6688(3) 0.8002(2) 0.60366(18) 0.0189(7) Uani 1 1 d D . . . .
H66 H 0.609450 0.773550 0.611198 0.023 Uiso 1 1 calc R U . . .
C71 C 0.5588(3) 0.71632(18) 0.49223(18) 0.0161(7) Uani 1 1 d D . . . .
C72 C 0.4865(3) 0.7621(2) 0.4701(2) 0.0209(8) Uani 1 1 d D . . . .
H72 H 0.513365 0.799472 0.452319 0.025 Uiso 1 1 calc R U . . .
C73 C 0.3752(3) 0.7530(2) 0.4740(2) 0.0277(9) Uani 1 1 d D . . . .
H73 H 0.326422 0.784404 0.459139 0.033 Uiso 1 1 calc R U . . .
C74 C 0.3354(3) 0.6986(2) 0.4993(2) 0.0270(9) Uani 1 1 d D . . . .
H74 H 0.259336 0.692995 0.502147 0.032 Uiso 1 1 calc R U . . .
C75 C 0.4057(3) 0.6522(2) 0.5205(2) 0.0221(8) Uani 1 1 d D . . . .
H75 H 0.378154 0.614591 0.537266 0.026 Uiso 1 1 calc R U . . .
C76 C 0.5179(3) 0.66140(19) 0.5168(2) 0.0188(7) Uani 1 1 d D . . . .
H76 H 0.566476 0.629789 0.531355 0.023 Uiso 1 1 calc R U . . .
O1 O 0.6821(2) 0.85801(13) 0.39664(15) 0.0197(6) Uani 1 1 d . . . . .
N1 N 0.7539(3) 0.90010(17) 0.40041(18) 0.0206(7) Uani 1 1 d . . . . .
N2 N 0.7261(3) 0.94668(16) 0.43705(18) 0.0210(7) Uani 1 1 d . . . . .
C13 C 0.6244(4) 0.9484(2) 0.4722(2) 0.0240(8) Uani 1 1 d . . . . .
H13A H 0.563414 0.948017 0.439481 0.036 Uiso 1 1 calc R U . . .
H13B H 0.621608 0.985972 0.499219 0.036 Uiso 1 1 calc R U . . .
H13C H 0.619940 0.912320 0.501443 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8053(4) 0.9960(2) 0.4460(3) 0.0320(10) Uani 1 1 d . . . . .
H14A H 0.872207 0.984784 0.423868 0.048 Uiso 1 1 calc R U . . .
H14B H 0.821046 1.002391 0.493912 0.048 Uiso 1 1 calc R U . . .
H14C H 0.775995 1.034067 0.426192 0.048 Uiso 1 1 calc R U . . .
P4 P 0.30548(9) 0.92382(5) 0.36227(6) 0.0200(2) Uani 1 1 d D . . . .
F1 F 0.1872(2) 0.94611(19) 0.38279(18) 0.0462(9) Uani 1 1 d D . . . .
F2 F 0.4239(3) 0.90308(17) 0.3428(2) 0.0497(9) Uani 1 1 d D . . . .
F3 F 0.2739(3) 0.93649(18) 0.28520(15) 0.0459(9) Uani 1 1 d D . . . .
F4 F 0.2628(3) 0.85443(15) 0.35450(17) 0.0445(8) Uani 1 1 d D . . . .
F5 F 0.3357(3) 0.91132(16) 0.44007(15) 0.0402(8) Uani 1 1 d D . . . .
F6 F 0.3494(3) 0.99276(13) 0.37092(17) 0.0365(7) Uani 1 1 d D . . . .
P5 P 1.1293(2) 0.58462(16) 0.63055(16) 0.0212(6) Uani 0.533(5) 1 d D U P B 1
F7 F 1.1323(6) 0.5847(3) 0.7108(3) 0.0408(15) Uani 0.533(5) 1 d D U P B 1
F8 F 1.1269(7) 0.5847(3) 0.5505(3) 0.0488(18) Uani 0.533(5) 1 d D U P B 1
F9 F 1.0675(5) 0.5198(3) 0.6298(3) 0.0364(14) Uani 0.533(5) 1 d D U P B 1
F10 F 1.2416(5) 0.5483(3) 0.6318(5) 0.0473(18) Uani 0.533(5) 1 d D U P B 1
F11 F 1.1929(5) 0.6483(3) 0.6311(4) 0.0385(15) Uani 0.533(5) 1 d D U P B 1
F12 F 1.0183(4) 0.6224(3) 0.6294(3) 0.0353(14) Uani 0.533(5) 1 d D U P B 1
P5A P 1.1284(3) 0.56152(19) 0.64079(18) 0.0232(7) Uani 0.467(5) 1 d D U P B 2
F7A F 1.1951(6) 0.5592(3) 0.7112(3) 0.0304(14) Uani 0.467(5) 1 d D U P B 2
F8A F 1.0621(6) 0.5631(4) 0.5698(3) 0.0386(16) Uani 0.467(5) 1 d D U P B 2
F9A F 1.0190(5) 0.5520(4) 0.6797(4) 0.049(2) Uani 0.467(5) 1 d D U P B 2
F10A F 1.1389(6) 0.4878(3) 0.6364(3) 0.0312(14) Uani 0.467(5) 1 d D U P B 2
F11A F 1.2389(6) 0.5678(4) 0.6011(4) 0.0363(16) Uani 0.467(5) 1 d D U P B 2
F12A F 1.1223(9) 0.6351(3) 0.6477(4) 0.055(2) Uani 0.467(5) 1 d D U P B 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
N7 Cu1 P1 126.24(10) . . ?
N7 Cu1 P2 113.23(10) . . ?
P1 Cu1 P2 120.07(4) . . ?
N7 Cu1 Cu2 106.97(10) . . ?
P1 Cu1 Cu2 87.14(3) . . ?
P2 Cu1 Cu2 82.17(3) . . ?
N5 Cu2 N3 94.64(13) . . ?
N5 Cu2 O1 95.26(13) . . ?
N3 Cu2 O1 92.43(12) . . ?
N5 Cu2 P3 148.63(10) . . ?
N3 Cu2 P3 114.30(10) . . ?
O1 Cu2 P3 95.30(8) . . ?
N5 Cu2 Cu1 90.16(10) . . ?
N3 Cu2 Cu1 95.24(9) . . ?
O1 Cu2 Cu1 170.23(8) . . ?
P3 Cu2 Cu1 76.01(3) . . ?
C2 N3 C1 116.8(3) . . ?
C2 N3 Cu2 120.0(3) . . ?
C1 N3 Cu2 123.0(2) . . ?
C1 N4 C4 116.3(4) . . ?
N4 C1 N3 126.0(3) . . ?
N4 C1 P1 116.8(3) . . ?
N3 C1 P1 117.2(3) . . ?
N3 C2 C3 121.4(4) . . ?
N3 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 117.6(4) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
N4 C4 C3 121.9(4) . . ?
N4 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C31 P1 C21 104.5(7) . . ?
C21A P1 C31A 106.9(9) . . ?
C21A P1 C1 103.1(12) . . ?
C31 P1 C1 106.8(5) . . ?
C21 P1 C1 100.3(7) . . ?
C31A P1 C1 99.3(5) . . ?
C21A P1 Cu1 121.6(8) . . ?
C31 P1 Cu1 110.1(6) . . ?
C21 P1 Cu1 118.0(5) . . ?
C31A P1 Cu1 107.5(7) . . ?
C1 P1 Cu1 115.91(13) . . ?
C26 C21 C22 118.1(8) . . ?
C26 C21 P1 119.2(7) . . ?
C22 C21 P1 122.7(8) . . ?
C23 C22 C21 120.9(9) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 119.3(8) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 120.8(8) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 119.5(8) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C21 121.3(8) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C22A C21A C26A 120.2(11) . . ?
C22A C21A P1 121.9(12) . . ?
C26A C21A P1 117.6(11) . . ?
C21A C22A C23A 120.1(12) . . ?
C21A C22A H22A 119.9 . . ?
C23A C22A H22A 119.9 . . ?
C24A C23A C22A 118.9(12) . . ?
C24A C23A H23A 120.6 . . ?
C22A C23A H23A 120.6 . . ?
C25A C24A C23A 121.5(11) . . ?
C25A C24A H24A 119.3 . . ?
C23A C24A H24A 119.3 . . ?
C24A C25A C26A 119.7(11) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
C21A C26A C25A 119.4(11) . . ?
C21A C26A H26A 120.3 . . ?
C25A C26A H26A 120.3 . . ?
C32 C31 C36 120.3(8) . . ?
C32 C31 P1 121.2(7) . . ?
C36 C31 P1 116.9(7) . . ?
C31 C32 C33 120.6(8) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 118.3(8) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C35 C34 C33 121.7(8) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 119.6(8) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 119.4(8) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C32A C31A C36A 118.5(8) . . ?
C32A C31A P1 122.8(8) . . ?
C36A C31A P1 118.5(8) . . ?
C31A C32A C33A 120.1(9) . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A H32A 119.9 . . ?
C34A C33A C32A 120.6(9) . . ?
C34A C33A H33A 119.7 . . ?
C32A C33A H33A 119.7 . . ?
C33A C34A C35A 120.3(9) . . ?
C33A C34A H34A 119.9 . . ?
C35A C34A H34A 119.9 . . ?
C34A C35A C36A 119.2(9) . . ?
C34A C35A H35A 120.4 . . ?
C36A C35A H35A 120.4 . . ?
C35A C36A C31A 121.4(10) . . ?
C35A C36A H36A 119.3 . . ?
C31A C36A H36A 119.3 . . ?
C6 N5 C5 116.6(3) . . ?
C6 N5 Cu2 119.4(3) . . ?
C5 N5 Cu2 123.8(3) . . ?
C5 N6 C8 115.5(4) . . ?
N6 C5 N5 126.2(4) . . ?
N6 C5 P2 120.3(3) . . ?
N5 C5 P2 113.5(3) . . ?
N5 C6 C7 121.3(4) . . ?
N5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 H7 121.4 . . ?
C6 C7 H7 121.4 . . ?
N6 C8 C7 123.2(4) . . ?
N6 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C51 P2 C41 103.84(18) . . ?
C51 P2 C5 104.69(18) . . ?
C41 P2 C5 101.06(17) . . ?
C51 P2 Cu1 123.62(14) . . ?
C41 P2 Cu1 115.27(12) . . ?
C5 P2 Cu1 105.67(13) . . ?
C46 C41 C42 119.2(3) . . ?
C46 C41 P2 123.0(3) . . ?
C42 C41 P2 117.8(3) . . ?
C43 C42 C41 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 120.0(4) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C52 C51 C56 120.1(4) . . ?
C52 C51 P2 119.0(3) . . ?
C56 C51 P2 120.9(3) . . ?
C51 C52 C53 119.6(5) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 120.3(5) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.6(4) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C54 C55 C56 120.0(5) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 119.5(5) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
C9 N7 C10 117.5(3) . . ?
C9 N7 Cu1 115.4(2) . . ?
C10 N7 Cu1 126.6(3) . . ?
C9 N8 C12 115.8(4) . . ?
N8 C9 N7 125.6(3) . . ?
N8 C9 P3 119.9(3) . . ?
N7 C9 P3 114.4(3) . . ?
N7 C10 C11 120.8(4) . . ?
N7 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
N8 C12 C11 122.6(4) . . ?
N8 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C61 P3 C71 104.64(17) . . ?
C61 P3 C9 103.96(17) . . ?
C71 P3 C9 99.76(17) . . ?
C61 P3 Cu2 112.65(12) . . ?
C71 P3 Cu2 109.34(12) . . ?
C9 P3 Cu2 124.29(12) . . ?
C62 C61 C66 119.5(3) . . ?
C62 C61 P3 118.0(3) . . ?
C66 C61 P3 122.5(3) . . ?
C63 C62 C61 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 119.8(4) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 C63 120.1(4) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.5(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 119.7(4) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
C76 C71 C72 119.1(4) . . ?
C76 C71 P3 123.7(3) . . ?
C72 C71 P3 117.2(3) . . ?
C73 C72 C71 120.2(4) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C74 C73 C72 120.3(4) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 120.4(4) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C76 119.3(4) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 H75 120.4 . . ?
C71 C76 C75 120.7(4) . . ?
C71 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
N1 O1 Cu2 118.2(2) . . ?
O1 N1 N2 113.3(3) . . ?
N1 N2 C14 116.9(4) . . ?
N1 N2 C13 122.5(4) . . ?
C14 N2 C13 120.4(4) . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F2 P4 F3 90.5(2) . . ?
F2 P4 F6 88.90(19) . . ?
F3 P4 F6 90.78(19) . . ?
F2 P4 F4 90.7(2) . . ?
F3 P4 F4 90.00(19) . . ?
F6 P4 F4 179.1(2) . . ?
F2 P4 F1 178.7(2) . . ?
F3 P4 F1 90.0(2) . . ?
F6 P4 F1 89.9(2) . . ?
F4 P4 F1 90.6(2) . . ?
F2 P4 F5 90.2(2) . . ?
F3 P4 F5 179.3(2) . . ?
F6 P4 F5 89.25(18) . . ?
F4 P4 F5 89.97(18) . . ?
F1 P4 F5 89.28(19) . . ?
F11 P5 F10 90.1(4) . . ?
F11 P5 F12 88.7(3) . . ?
F10 P5 F12 178.7(4) . . ?
F11 P5 F8 89.9(4) . . ?
F10 P5 F8 90.2(4) . . ?
F12 P5 F8 89.9(4) . . ?
F11 P5 F9 178.8(4) . . ?
F10 P5 F9 88.7(4) . . ?
F12 P5 F9 92.5(4) . . ?
F8 P5 F9 89.9(4) . . ?
F11 P5 F7 89.8(4) . . ?
F10 P5 F7 89.7(4) . . ?
F12 P5 F7 90.3(4) . . ?
F8 P5 F7 179.7(5) . . ?
F9 P5 F7 90.3(4) . . ?
F9A P5A F7A 89.2(4) . . ?
F9A P5A F12A 92.5(6) . . ?
F7A P5A F12A 88.9(4) . . ?
F9A P5A F11A 177.3(6) . . ?
F7A P5A F11A 90.9(4) . . ?
F12A P5A F11A 90.1(5) . . ?
F9A P5A F10A 88.2(5) . . ?
F7A P5A F10A 88.7(4) . . ?
F12A P5A F10A 177.4(5) . . ?
F11A P5A F10A 89.2(4) . . ?
F9A P5A F8A 91.1(4) . . ?
F7A P5A F8A 179.3(5) . . ?
F12A P5A F8A 91.8(5) . . ?
F11A P5A F8A 88.7(4) . . ?
F10A P5A F8A 90.7(4) . . ?
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 N7 2.001(3) . ?
Cu1 P1 2.2314(10) . ?
Cu1 P2 2.2661(10) . ?
Cu1 Cu2 2.6388(6) . ?
Cu2 N5 2.051(3) . ?
Cu2 N3 2.128(3) . ?
Cu2 O1 2.194(3) . ?
Cu2 P3 2.2205(10) . ?
N3 C2 1.348(5) . ?
N3 C1 1.352(5) . ?
N4 C1 1.333(5) . ?
N4 C4 1.356(5) . ?
C1 P1 1.851(4) . ?
C2 C3 1.385(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(6) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
P1 C21A 1.811(11) . ?
P1 C31 1.813(8) . ?
P1 C21 1.821(8) . ?
P1 C31A 1.836(9) . ?
C21 C26 1.393(9) . ?
C21 C22 1.404(9) . ?
C22 C23 1.400(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C21A C22A 1.393(12) . ?
C21A C26A 1.396(11) . ?
C22A C23A 1.400(12) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.385(12) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.382(12) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.396(11) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31 C32 1.376(10) . ?
C31 C36 1.411(10) . ?
C32 C33 1.407(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C31A C32A 1.394(10) . ?
C31A C36A 1.407(11) . ?
C32A C33A 1.403(10) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.386(11) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.388(11) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.397(11) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N5 C6 1.335(5) . ?
N5 C5 1.359(5) . ?
N6 C5 1.333(5) . ?
N6 C8 1.344(6) . ?
C5 P2 1.838(4) . ?
C6 C7 1.396(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
P2 C51 1.811(4) . ?
P2 C41 1.822(4) . ?
C41 C46 1.398(5) . ?
C41 C42 1.402(5) . ?
C42 C43 1.394(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.388(6) . ?
C51 C56 1.401(6) . ?
C52 C53 1.397(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N7 C9 1.350(5) . ?
N7 C10 1.350(5) . ?
N8 C9 1.335(5) . ?
N8 C12 1.356(6) . ?
C9 P3 1.847(4) . ?
C10 C11 1.380(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
P3 C61 1.818(4) . ?
P3 C71 1.829(4) . ?
C61 C62 1.398(5) . ?
C61 C66 1.401(5) . ?
C62 C63 1.396(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.396(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.391(5) . ?
C71 C72 1.398(5) . ?
C72 C73 1.392(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.382(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.387(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.404(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
O1 N1 1.274(5) . ?
N1 N2 1.301(5) . ?
N2 C14 1.458(6) . ?
N2 C13 1.458(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
P4 F2 1.591(3) . ?
P4 F3 1.599(3) . ?
P4 F6 1.600(3) . ?
P4 F4 1.602(3) . ?
P4 F1 1.604(3) . ?
P4 F5 1.609(3) . ?
P5 F11 1.589(6) . ?
P5 F10 1.595(6) . ?
P5 F12 1.597(6) . ?
P5 F8 1.599(6) . ?
P5 F9 1.601(6) . ?
P5 F7 1.602(6) . ?
P5A F9A 1.594(7) . ?
P5A F7A 1.605(7) . ?
P5A F12A 1.606(8) . ?
P5A F11A 1.606(7) . ?
P5A F10A 1.609(7) . ?
P5A F8A 1.612(7) . ?
