#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:22:56 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284257 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/67/7246702.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_7246702
loop_
_publ_author_name
'Gejsnæs-Schaad, Deyanira'
'Meyer, Marco'
'Prescimone, Alessandro'
'Housecroft, Catherine E.'
'Constable, Edwin C.'
_publ_section_title
;
 Introducing intramolecular, interligand arene--alkynyl π-interactions
 into heteroleptic [Cu(NN)(PP)]+ complexes
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3000
_journal_page_last               3012
_journal_paper_doi               10.1039/D3CE00355H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C50 H40 Cu N2 O P2, F6 P'
_chemical_formula_sum            'C50 H40 Cu F6 N2 O P3'
_chemical_formula_weight         955.29
_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             2022-09-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-08 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                98.862(3)
_cell_angle_beta                 95.289(3)
_cell_angle_gamma                102.775(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8302(4)
_cell_length_b                   11.9965(4)
_cell_length_c                   17.2894(6)
_cell_measurement_reflns_used    50036
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.57
_cell_measurement_theta_min      3.84
_cell_volume                     2145.90(14)
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
 3640 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI Cu'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.884
_diffrn_reflns_theta_min         3.841
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_T_max  0.1034
_exptl_absorpt_correction_T_min  0.0258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             980
_exptl_crystal_recrystallization_method
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.07
_exptl_crystal_size_rad          0.180
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0037(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6386
_reflns_number_total             8373
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00355h2.cif
_cod_data_source_block           scd035_150k
_cod_depositor_comments
'Adding full bibliography for 7246701--7246704.cif.'
_cod_original_cell_volume        2145.90(13)
_cod_database_code               7246702
_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   0.852
_shelx_estimated_absorpt_t_min   0.602
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C32(H32), C25(H25), C46(H46), C24(H24), C47(H47), C29(H29),
 C31(H31), C48(H48), C2(H2), C10(H10), C35(H35), C16(H16), C22(H22), C36(H36),
 C4(H4), C37(H37), C7(H7), C20(H20), C50(H50), C18(H18), C26(H26), C3(H3),
 C17(H17), C30(H30), C9(H9), C8(H8), C40(H40), C23(H23), C49(H49), C19(H19),
 C41(H41), C44(H44), C42(H42), C43(H43)
2.c :
 C14(H14)
;
_olex2_date_sample_data_collection 2022-09-28
_olex2_date_sample_submission    2022-09-28
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id SCD035_150K
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '40.0 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_size_x            '8.0 cm'
_stoe_detector_size_y            '7.7 cm'
_stoe_evaluation_integration_a   5.6
_stoe_evaluation_integration_b   -1.0
_stoe_evaluation_integration_ems 0.017
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 97.9
_stoe_evaluation_lana_dxs_max_order 1
_stoe_evaluation_lana_dys_max_order 1
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 145.8
_stoe_evaluation_lana_max_2theta_desired 145.8
_stoe_evaluation_lana_mean_redundancy 5.1
_stoe_evaluation_lana_number_refls_after_or 43003
_stoe_evaluation_lana_number_refls_outliers 11058
_stoe_evaluation_lana_number_refls_total 54061
_stoe_evaluation_lana_number_refls_unique 8380
_stoe_evaluation_lana_number_refls_written 43003
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group -1
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta          14.3   29.9   45.5   61.1   76.7   92.3  107.9  123.5  139.1
#----------------------------------------------------------------------------
<Resolution>    5.33   2.85   1.96   1.47   1.24   1.07   0.95   0.88   0.83
N(total)          85    782   2093   6384  11288  11542   8508   8812   4567
<Redundancy>     1.4    2.3    2.8    5.4    7.4    6.5    4.5    4.9    3.8
Complet. [%%]    86.4  100.0  100.0  100.0  100.0   99.8   99.0   98.3   88.7
<I/sigma>      142.6   63.0   34.0   17.3   11.4    8.7    5.5    2.9    1.1
R(int)         0.022  0.038  0.036  0.047  0.044  0.055  0.105  0.233  0.432
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     SCD035_150K
_stoe_measurement_max_exposure_per_frame '6.0 s'
_stoe_measurement_mean_exposure_per_frame '5.9 s'
_stoe_measurement_min_exposure_per_frame '2.0 s'
_stoe_measurement_total_exposure_time '5.9 h'
_stoe_measurement_total_frame_number 3640
_stoe_measurement_total_run_number 34
_stoe_measurement_tube_power     '50.0 W'
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 0.66213(7) 0.68939(7) 0.72243(5) 0.0474(3) Uani 1 1 d . . . . .
P1 P 0.51943(13) 0.75284(13) 0.65042(9) 0.0480(3) Uani 1 1 d . . . . .
P2 P 0.68720(14) 0.78025(13) 0.85129(9) 0.0491(4) Uani 1 1 d . . . . .
P3 P 1.12581(15) 0.26069(15) 0.77603(11) 0.0597(4) Uani 1 1 d . . . . .
F1 F 0.9961(3) 0.2413(3) 0.7182(2) 0.0710(10) Uani 1 1 d . . . . .
O1 O 0.4081(3) 0.6796(3) 0.7888(2) 0.0482(9) Uani 1 1 d . . . . .
F4 F 1.1842(3) 0.1926(3) 0.7068(2) 0.0696(10) Uani 1 1 d . . . . .
F6 F 1.1816(4) 0.3786(3) 0.7461(3) 0.0780(12) Uani 1 1 d . . . . .
F3 F 1.2547(4) 0.2791(4) 0.8329(2) 0.0827(12) Uani 1 1 d . . . . .
F2 F 1.0696(4) 0.1414(4) 0.8033(3) 0.0865(13) Uani 1 1 d . . . . .
N1 N 0.8399(4) 0.6575(4) 0.6979(3) 0.0467(10) Uani 1 1 d . . . . .
N2 N 0.6271(4) 0.5130(4) 0.7247(3) 0.0493(11) Uani 1 1 d . . . . .
F5 F 1.0659(4) 0.3291(4) 0.8422(3) 0.0914(14) Uani 1 1 d . . . . .
C27 C 0.4295(5) 0.8321(5) 0.7142(3) 0.0490(13) Uani 1 1 d . . . . .
C5 C 0.8468(5) 0.5474(5) 0.7042(3) 0.0464(12) Uani 1 1 d . . . . .
C1 C 0.9451(5) 0.7355(5) 0.6891(3) 0.0472(12) Uani 1 1 d . . . . .
C45 C 0.6950(5) 0.9364(5) 0.8733(3) 0.0505(13) Uani 1 1 d . . . . .
C6 C 0.7275(5) 0.4665(5) 0.7122(3) 0.0498(13) Uani 1 1 d . . . . .
C34 C 0.3441(6) 0.6019(5) 0.9020(4) 0.0532(14) Uani 1 1 d . . . . .
H34 H 0.261574 0.568181 0.873578 0.064 Uiso 1 1 calc R U . . .
C33 C 0.4380(5) 0.6660(5) 0.8670(3) 0.0507(13) Uani 1 1 d . . . . .
C28 C 0.3855(5) 0.7884(5) 0.7791(3) 0.0498(13) Uani 1 1 d . . . . .
C32 C 0.4016(5) 0.9381(5) 0.7020(4) 0.0521(13) Uani 1 1 d . . . . .
H32 H 0.429868 0.971394 0.658417 0.063 Uiso 1 1 calc R U . . .
C38 C 0.5622(5) 0.7134(5) 0.9053(3) 0.0512(13) Uani 1 1 d . . . . .
C25 C 0.7291(6) 1.0359(6) 0.5772(4) 0.0595(15) Uani 1 1 d . . . . .
H25 H 0.781842 1.109535 0.601763 0.071 Uiso 1 1 calc R U . . .
C46 C 0.7760(6) 1.0106(5) 0.8359(4) 0.0560(14) Uani 1 1 d . . . . .
H46 H 0.832972 0.980630 0.804576 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7169(6) 1.0019(6) 0.4965(4) 0.0614(16) Uani 1 1 d . . . . .
H24 H 0.762174 1.051520 0.465367 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3903(5) 0.6487(5) 0.5853(3) 0.0501(13) Uani 1 1 d . . . . .
C47 C 0.7765(6) 1.1263(5) 0.8427(4) 0.0565(14) Uani 1 1 d . . . . .
H47 H 0.834123 1.175594 0.817130 0.068 Uiso 1 1 calc R U . . .
C29 C 0.3176(5) 0.8429(5) 0.8298(4) 0.0528(13) Uani 1 1 d . . . . .
H29 H 0.288298 0.809473 0.873103 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3337(6) 0.9943(5) 0.7526(4) 0.0573(15) Uani 1 1 d . . . . .
H31 H 0.315231 1.065243 0.743249 0.069 Uiso 1 1 calc R U . . .
C48 C 0.6926(6) 1.1706(6) 0.8869(4) 0.0569(14) Uani 1 1 d . . . . .
H48 H 0.689834 1.249855 0.890609 0.068 Uiso 1 1 calc R U . . .
C2 C 1.0610(6) 0.7059(5) 0.6860(4) 0.0561(14) Uani 1 1 d . . . . .
H2 H 1.134232 0.761653 0.678702 0.067 Uiso 1 1 calc R U . . .
C10 C 0.5161(5) 0.4434(5) 0.7339(4) 0.0518(13) Uani 1 1 d . . . . .
H10 H 0.445742 0.476848 0.742572 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5848(5) 0.8548(5) 0.5878(4) 0.0518(13) Uani 1 1 d . . . . .
C13 C 0.9749(6) 0.8523(6) 0.5439(4) 0.0583(15) Uani 1 1 d . . . . .
C35 C 0.3716(6) 0.5872(5) 0.9790(4) 0.0596(15) Uani 1 1 d . . . . .
H35 H 0.307889 0.542633 1.003593 0.071 Uiso 1 1 calc R U . . .
C16 C 0.3924(6) 0.5313(5) 0.5680(4) 0.0579(15) Uani 1 1 d . . . . .
H16 H 0.464677 0.506831 0.588141 0.069 Uiso 1 1 calc R U . . .
C22 C 0.5717(6) 0.8221(5) 0.5064(4) 0.0556(14) Uani 1 1 d . . . . .
H22 H 0.517161 0.749615 0.481317 0.067 Uiso 1 1 calc R U . . .
C11 C 0.9321(5) 0.8557(5) 0.6845(4) 0.0544(14) Uani 1 1 d . . . . .
H11A H 0.959460 0.904298 0.737633 0.065 Uiso 1 1 calc R U . . .
H11B H 0.840652 0.852768 0.670153 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4919(6) 0.6376(5) 1.0204(4) 0.0574(15) Uani 1 1 d . . . . .
H36 H 0.509415 0.629841 1.073896 0.069 Uiso 1 1 calc R U . . .
C4 C 0.9610(5) 0.5142(5) 0.7029(4) 0.0555(14) Uani 1 1 d . . . . .
H4 H 0.964758 0.437300 0.708309 0.067 Uiso 1 1 calc R U . . .
C37 C 0.5871(6) 0.6994(5) 0.9839(4) 0.0551(14) Uani 1 1 d . . . . .
H37 H 0.669661 0.732494 1.012516 0.066 Uiso 1 1 calc R U . . .
C7 C 0.7157(6) 0.3478(5) 0.7077(4) 0.0596(15) Uani 1 1 d . . . . .
H7 H 0.786598 0.315560 0.697797 0.071 Uiso 1 1 calc R U . . .
C20 C 0.2850(5) 0.6821(5) 0.5514(4) 0.0539(14) Uani 1 1 d . . . . .
H20 H 0.282854 0.761728 0.560526 0.065 Uiso 1 1 calc R U . . .
C50 C 0.6144(6) 0.9823(5) 0.9200(4) 0.0559(14) Uani 1 1 d . . . . .
H50 H 0.560156 0.934307 0.948123 0.067 Uiso 1 1 calc R U . . .
C18 C 0.1864(6) 0.4850(6) 0.4913(4) 0.0585(15) Uani 1 1 d . . . . .
H18 H 0.115757 0.429177 0.460695 0.070 Uiso 1 1 calc R U . . .
C26 C 0.6643(5) 0.9628(5) 0.6227(4) 0.0532(13) Uani 1 1 d . . . . .
H26 H 0.674117 0.986490 0.678341 0.064 Uiso 1 1 calc R U . . .
C3 C 1.0701(5) 0.5942(6) 0.6937(4) 0.0594(15) Uani 1 1 d . . . . .
H3 H 1.149594 0.573148 0.692700 0.071 Uiso 1 1 calc R U . . .
C39 C 0.8321(6) 0.7587(5) 0.9029(3) 0.0551(14) Uani 1 1 d . . . . .
C17 C 0.2903(6) 0.4499(6) 0.5218(4) 0.0610(16) Uani 1 1 d . . . . .
H17 H 0.292283 0.370240 0.511408 0.073 Uiso 1 1 calc R U . . .
C12 C 1.0085(6) 0.9157(6) 0.6254(4) 0.0583(15) Uani 1 1 d . . . . .
H12A H 0.993576 0.994508 0.627386 0.070 Uiso 1 1 calc R U . . .
H12B H 1.100649 0.924404 0.641777 0.070 Uiso 1 1 calc R U . . .
C30 C 0.2926(6) 0.9475(6) 0.8167(4) 0.0599(15) Uani 1 1 d . . . . .
H30 H 0.247208 0.986997 0.851802 0.072 Uiso 1 1 calc R U . . .
C9 C 0.4993(6) 0.3246(5) 0.7314(4) 0.0580(15) Uani 1 1 d . . . . .
H9 H 0.419864 0.277916 0.739018 0.070 Uiso 1 1 calc R U . . .
C8 C 0.6013(6) 0.2765(5) 0.7174(4) 0.0627(16) Uani 1 1 d . . . . .
H8 H 0.593013 0.195415 0.714506 0.075 Uiso 1 1 calc R U . . .
C40 C 0.8402(6) 0.6432(6) 0.9001(4) 0.0585(15) Uani 1 1 d . . . . .
H40 H 0.768365 0.581832 0.877447 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6392(6) 0.8961(6) 0.4612(4) 0.0610(15) Uani 1 1 d . . . . .
H23 H 0.631074 0.872767 0.405568 0.073 Uiso 1 1 calc R U . . .
C49 C 0.6134(6) 1.0988(5) 0.9254(4) 0.0601(15) Uani 1 1 d . . . . .
H49 H 0.556573 1.129301 0.956554 0.072 Uiso 1 1 calc R U . . .
C19 C 0.1842(6) 0.6016(6) 0.5048(4) 0.0583(15) Uani 1 1 d . . . . .
H19 H 0.113566 0.625875 0.482190 0.070 Uiso 1 1 calc R U . . .
C41 C 0.9511(6) 0.6175(6) 0.9299(4) 0.0619(16) Uani 1 1 d . . . . .
H41 H 0.955762 0.538920 0.927633 0.074 Uiso 1 1 calc R U . . .
C44 C 0.9372(6) 0.8470(6) 0.9348(4) 0.0630(16) Uani 1 1 d . . . . .
H44 H 0.933583 0.925710 0.936255 0.076 Uiso 1 1 calc R U . . .
C42 C 1.0552(6) 0.7067(6) 0.9629(4) 0.0689(18) Uani 1 1 d . . . . .
H42 H 1.131561 0.689790 0.984317 0.083 Uiso 1 1 calc R U . . .
C14 C 0.9484(7) 0.8045(6) 0.4780(5) 0.0696(18) Uani 1 1 d . . . . .
H14 H 0.926821 0.765675 0.424612 0.084 Uiso 1 1 calc R U . . .
C43 C 1.0482(6) 0.8208(6) 0.9648(4) 0.0698(18) Uani 1 1 d . . . . .
H43 H 1.120504 0.881914 0.986978 0.084 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 5 30 0.2671
-1 -10 -3 0.4622
5 24 -30 0.3524
4 -15 11 0.2953
-13 0 -30 0.6079
-3 30 17 0.3124
-1 2 -30 0.3389
5 -1 15 0.7107
-2 15 -11 0.3068
-1 -3 5 0.3604
7 -6 -15 0.3840
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
P1 Cu1 P2 109.95(6) . . ?
N1 Cu1 P1 130.47(14) . . ?
N1 Cu1 P2 107.61(13) . . ?
N2 Cu1 P1 118.15(13) . . ?
N2 Cu1 P2 106.00(14) . . ?
N2 Cu1 N1 79.81(18) . . ?
C27 P1 Cu1 110.68(19) . . ?
C15 P1 Cu1 119.52(19) . . ?
C15 P1 C27 100.8(3) . . ?
C15 P1 C21 103.8(3) . . ?
C21 P1 Cu1 115.78(19) . . ?
C21 P1 C27 104.3(3) . . ?
C45 P2 Cu1 119.2(2) . . ?
C38 P2 Cu1 112.3(2) . . ?
C38 P2 C45 105.0(3) . . ?
C39 P2 Cu1 109.1(2) . . ?
C39 P2 C45 106.7(3) . . ?
C39 P2 C38 103.2(3) . . ?
F1 P3 F4 89.7(2) . . ?
F6 P3 F1 90.1(2) . . ?
F6 P3 F4 88.9(2) . . ?
F3 P3 F1 179.5(3) . . ?
F3 P3 F4 89.8(2) . . ?
F3 P3 F6 90.1(2) . . ?
F3 P3 F2 90.8(2) . . ?
F2 P3 F1 89.1(2) . . ?
F2 P3 F4 89.8(2) . . ?
F2 P3 F6 178.4(3) . . ?
F5 P3 F1 88.8(2) . . ?
F5 P3 F4 178.3(3) . . ?
F5 P3 F6 90.2(3) . . ?
F5 P3 F3 91.7(3) . . ?
F5 P3 F2 91.1(3) . . ?
C33 O1 C28 115.8(4) . . ?
C5 N1 Cu1 112.0(3) . . ?
C1 N1 Cu1 127.4(4) . . ?
C1 N1 C5 119.8(4) . . ?
C6 N2 Cu1 114.2(4) . . ?
C10 N2 Cu1 126.7(4) . . ?
C10 N2 C6 119.1(5) . . ?
C28 C27 P1 119.8(4) . . ?
C28 C27 C32 116.6(5) . . ?
C32 C27 P1 123.7(4) . . ?
N1 C5 C6 116.7(5) . . ?
N1 C5 C4 121.2(5) . . ?
C4 C5 C6 122.1(5) . . ?
N1 C1 C2 121.1(5) . . ?
N1 C1 C11 117.3(5) . . ?
C2 C1 C11 121.6(5) . . ?
C46 C45 P2 118.8(4) . . ?
C46 C45 C50 118.2(6) . . ?
C50 C45 P2 122.7(4) . . ?
N2 C6 C5 116.4(5) . . ?
N2 C6 C7 120.5(5) . . ?
C7 C6 C5 123.1(5) . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(6) . . ?
C35 C34 H34 120.4 . . ?
C34 C33 O1 118.2(5) . . ?
C34 C33 C38 122.5(6) . . ?
C38 C33 O1 119.2(5) . . ?
C27 C28 O1 116.4(5) . . ?
C29 C28 O1 120.4(5) . . ?
C29 C28 C27 123.2(5) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 121.0(6) . . ?
C31 C32 H32 119.5 . . ?
C33 C38 P2 120.2(4) . . ?
C33 C38 C37 117.2(6) . . ?
C37 C38 P2 122.4(4) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(6) . . ?
C26 C25 H25 120.0 . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 121.9(6) . . ?
C47 C46 H46 119.0 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 H24 120.1 . . ?
C16 C15 P1 120.7(4) . . ?
C20 C15 P1 121.5(5) . . ?
C20 C15 C16 117.7(6) . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(6) . . ?
C48 C47 H47 120.2 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(6) . . ?
C30 C29 H29 120.5 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.3(6) . . ?
C30 C31 H31 119.9 . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.1(6) . . ?
C49 C48 H48 120.4 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(6) . . ?
C3 C2 H2 120.1 . . ?
N2 C10 H10 118.5 . . ?
N2 C10 C9 123.0(5) . . ?
C9 C10 H10 118.5 . . ?
C22 C21 P1 121.4(5) . . ?
C22 C21 C26 118.5(6) . . ?
C26 C21 P1 119.5(5) . . ?
C14 C13 C12 178.2(7) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(6) . . ?
C17 C16 H16 119.5 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(6) . . ?
C23 C22 H22 120.0 . . ?
C1 C11 H11A 108.4 . . ?
C1 C11 H11B 108.4 . . ?
C1 C11 C12 115.5(5) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(6) . . ?
C37 C36 H36 119.8 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.3(6) . . ?
C3 C4 H4 120.3 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.6(6) . . ?
C36 C37 H37 119.7 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(6) . . ?
C8 C7 H7 119.9 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.3(6) . . ?
C19 C20 H20 119.4 . . ?
C45 C50 H50 120.2 . . ?
C45 C50 C49 119.7(6) . . ?
C49 C50 H50 120.2 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(6) . . ?
C19 C18 H18 119.8 . . ?
C25 C26 C21 121.1(6) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(5) . . ?
C4 C3 H3 120.6 . . ?
C40 C39 P2 116.2(4) . . ?
C44 C39 P2 124.1(5) . . ?
C44 C39 C40 119.2(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C13 C12 C11 113.5(5) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.1(6) . . ?
C8 C9 H9 121.0 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(6) . . ?
C9 C8 H8 120.4 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(6) . . ?
C41 C40 H40 119.6 . . ?
C24 C23 C22 120.7(6) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C48 C49 C50 121.5(6) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C20 C19 C18 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.5(6) . . ?
C42 C41 H41 120.2 . . ?
C39 C44 H44 120.1 . . ?
C39 C44 C43 119.7(6) . . ?
C43 C44 H44 120.1 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(6) . . ?
C43 C42 H42 120.1 . . ?
C13 C14 H14 180.0 . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.9(6) . . ?
C42 C43 H43 119.6 . . ?
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 P1 2.2306(16) . ?
Cu1 P2 2.2879(17) . ?
Cu1 N1 2.111(4) . ?
Cu1 N2 2.073(5) . ?
P1 C27 1.832(6) . ?
P1 C15 1.813(6) . ?
P1 C21 1.825(6) . ?
P2 C45 1.835(6) . ?
P2 C38 1.825(6) . ?
P2 C39 1.822(6) . ?
P3 F1 1.597(4) . ?
P3 F4 1.602(4) . ?
P3 F6 1.593(4) . ?
P3 F3 1.584(4) . ?
P3 F2 1.586(4) . ?
P3 F5 1.576(4) . ?
O1 C33 1.403(7) . ?
O1 C28 1.412(6) . ?
N1 C5 1.360(7) . ?
N1 C1 1.343(6) . ?
N2 C6 1.347(7) . ?
N2 C10 1.342(7) . ?
C27 C28 1.389(8) . ?
C27 C32 1.412(8) . ?
C5 C6 1.466(7) . ?
C5 C4 1.382(7) . ?
C1 C2 1.381(7) . ?
C1 C11 1.493(8) . ?
C45 C46 1.385(8) . ?
C45 C50 1.386(8) . ?
C6 C7 1.390(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.379(8) . ?
C34 C35 1.384(9) . ?
C33 C38 1.397(8) . ?
C28 C29 1.376(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(8) . ?
C38 C37 1.405(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.378(9) . ?
C25 C26 1.385(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.374(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.374(9) . ?
C15 C16 1.400(8) . ?
C15 C20 1.398(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.384(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.370(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.389(8) . ?
C21 C22 1.387(8) . ?
C21 C26 1.398(8) . ?
C13 C12 1.466(9) . ?
C13 C14 1.173(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.537(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(8) . ?
C37 H37 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.382(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.380(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.388(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.375(8) . ?
C18 C19 1.388(9) . ?
C26 H26 0.9500 . ?
C3 H3 0.9500 . ?
C39 C40 1.401(8) . ?
C39 C44 1.376(8) . ?
C17 H17 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C30 H30 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.378(8) . ?
C8 H8 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.379(8) . ?
C23 H23 0.9500 . ?
C49 H49 0.9500 . ?
C19 H19 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.379(9) . ?
C44 H44 0.9500 . ?
C44 C43 1.384(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(9) . ?
C14 H14 0.9500 . ?
C43 H43 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C27 C28 -43.4(5) . . . . ?
Cu1 P1 C27 C32 136.2(4) . . . . ?
Cu1 P1 C15 C16 -12.4(6) . . . . ?
Cu1 P1 C15 C20 166.9(4) . . . . ?
Cu1 P1 C21 C22 108.0(5) . . . . ?
Cu1 P1 C21 C26 -63.2(5) . . . . ?
Cu1 P2 C45 C46 -48.6(5) . . . . ?
Cu1 P2 C45 C50 125.0(5) . . . . ?
Cu1 P2 C38 C33 -34.2(5) . . . . ?
Cu1 P2 C38 C37 141.0(4) . . . . ?
Cu1 P2 C39 C40 -55.8(5) . . . . ?
Cu1 P2 C39 C44 115.8(5) . . . . ?
Cu1 N1 C5 C6 10.5(6) . . . . ?
Cu1 N1 C5 C4 -169.6(5) . . . . ?
Cu1 N1 C1 C2 169.2(4) . . . . ?
Cu1 N1 C1 C11 -9.4(8) . . . . ?
Cu1 N2 C6 C5 3.8(6) . . . . ?
Cu1 N2 C6 C7 -176.3(5) . . . . ?
Cu1 N2 C10 C9 177.2(5) . . . . ?
P1 C27 C28 O1 -3.4(7) . . . . ?
P1 C27 C28 C29 179.9(5) . . . . ?
P1 C27 C32 C31 -179.7(5) . . . . ?
P1 C15 C16 C17 176.2(5) . . . . ?
P1 C15 C20 C19 -176.9(5) . . . . ?
P1 C21 C22 C23 -170.3(5) . . . . ?
P1 C21 C26 C25 171.4(5) . . . . ?
P2 C45 C46 C47 172.6(5) . . . . ?
P2 C45 C50 C49 -171.1(5) . . . . ?
P2 C38 C37 C36 -173.4(5) . . . . ?
P2 C39 C40 C41 173.0(5) . . . . ?
P2 C39 C44 C43 -172.5(5) . . . . ?
O1 C33 C38 P2 -5.7(7) . . . . ?
O1 C33 C38 C37 178.9(5) . . . . ?
O1 C28 C29 C30 -177.4(5) . . . . ?
N1 C5 C6 N2 -9.8(8) . . . . ?
N1 C5 C6 C7 170.3(6) . . . . ?
N1 C5 C4 C3 -1.1(9) . . . . ?
N1 C1 C2 C3 -1.2(9) . . . . ?
N1 C1 C11 C12 -141.5(5) . . . . ?
N2 C6 C7 C8 -1.2(10) . . . . ?
N2 C10 C9 C8 -1.1(10) . . . . ?
C27 P1 C15 C16 -133.8(5) . . . . ?
C27 P1 C15 C20 45.5(5) . . . . ?
C27 P1 C21 C22 -130.2(5) . . . . ?
C27 P1 C21 C26 58.6(5) . . . . ?
C27 C28 C29 C30 -0.8(9) . . . . ?
C27 C32 C31 C30 0.5(9) . . . . ?
C5 N1 C1 C2 0.2(9) . . . . ?
C5 N1 C1 C11 -178.5(5) . . . . ?
C5 C6 C7 C8 178.6(6) . . . . ?
C5 C4 C3 C2 0.0(10) . . . . ?
C1 N1 C5 C6 -178.9(5) . . . . ?
C1 N1 C5 C4 1.0(8) . . . . ?
C1 C2 C3 C4 1.1(10) . . . . ?
C1 C11 C12 C13 58.9(7) . . . . ?
C45 P2 C38 C33 96.8(5) . . . . ?
C45 P2 C38 C37 -88.0(5) . . . . ?
C45 P2 C39 C40 174.2(5) . . . . ?
C45 P2 C39 C44 -14.2(6) . . . . ?
C45 C46 C47 C48 -1.1(10) . . . . ?
C45 C50 C49 C48 -1.4(10) . . . . ?
C6 N2 C10 C9 0.1(9) . . . . ?
C6 C5 C4 C3 178.8(6) . . . . ?
C6 C7 C8 C9 0.2(10) . . . . ?
C34 C33 C38 P2 171.7(5) . . . . ?
C34 C33 C38 C37 -3.8(9) . . . . ?
C34 C35 C36 C37 -2.4(9) . . . . ?
C33 O1 C28 C27 142.9(5) . . . . ?
C33 O1 C28 C29 -40.3(7) . . . . ?
C33 C34 C35 C36 0.6(9) . . . . ?
C33 C38 C37 C36 1.9(9) . . . . ?
C28 O1 C33 C34 103.0(6) . . . . ?
C28 O1 C33 C38 -79.6(6) . . . . ?
C28 C27 C32 C31 -0.1(8) . . . . ?
C28 C29 C30 C31 1.2(9) . . . . ?
C32 C27 C28 O1 177.0(5) . . . . ?
C32 C27 C28 C29 0.2(9) . . . . ?
C32 C31 C30 C29 -1.0(9) . . . . ?
C38 P2 C45 C46 -175.5(5) . . . . ?
C38 P2 C45 C50 -1.9(6) . . . . ?
C38 P2 C39 C40 63.8(5) . . . . ?
C38 P2 C39 C44 -124.5(6) . . . . ?
C25 C24 C23 C22 0.1(10) . . . . ?
C46 C45 C50 C49 2.5(9) . . . . ?
C46 C47 C48 C49 2.2(10) . . . . ?
C24 C25 C26 C21 -0.8(9) . . . . ?
C15 P1 C27 C28 84.1(5) . . . . ?
C15 P1 C27 C32 -96.3(5) . . . . ?
C15 P1 C21 C22 -25.0(5) . . . . ?
C15 P1 C21 C26 163.8(5) . . . . ?
C15 C16 C17 C18 1.2(10) . . . . ?
C15 C20 C19 C18 0.1(10) . . . . ?
C47 C48 C49 C50 -1.0(10) . . . . ?
C2 C1 C11 C12 39.9(8) . . . . ?
C10 N2 C6 C5 -178.8(5) . . . . ?
C10 N2 C6 C7 1.1(9) . . . . ?
C10 C9 C8 C7 0.9(10) . . . . ?
C21 P1 C27 C28 -168.5(5) . . . . ?
C21 P1 C27 C32 11.1(5) . . . . ?
C21 P1 C15 C16 118.4(5) . . . . ?
C21 P1 C15 C20 -62.3(5) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C35 C34 C33 O1 179.9(5) . . . . ?
C35 C34 C33 C38 2.5(9) . . . . ?
C35 C36 C37 C38 1.1(9) . . . . ?
C16 C15 C20 C19 2.4(9) . . . . ?
C22 C21 C26 C25 -0.1(9) . . . . ?
C11 C1 C2 C3 177.4(6) . . . . ?
C4 C5 C6 N2 170.3(6) . . . . ?
C4 C5 C6 C7 -9.6(9) . . . . ?
C20 C15 C16 C17 -3.1(9) . . . . ?
C50 C45 C46 C47 -1.3(9) . . . . ?
C26 C25 C24 C23 0.9(9) . . . . ?
C26 C21 C22 C23 1.0(9) . . . . ?
C39 P2 C45 C46 75.4(5) . . . . ?
C39 P2 C45 C50 -111.0(5) . . . . ?
C39 P2 C38 C33 -151.6(5) . . . . ?
C39 P2 C38 C37 23.6(6) . . . . ?
C39 C40 C41 C42 0.1(10) . . . . ?
C39 C44 C43 C42 0.2(11) . . . . ?
C17 C18 C19 C20 -2.1(10) . . . . ?
C40 C39 C44 C43 -1.1(10) . . . . ?
C40 C41 C42 C43 -1.0(11) . . . . ?
C19 C18 C17 C16 1.4(10) . . . . ?
C41 C42 C43 C44 0.8(12) . . . . ?
C44 C39 C40 C41 0.9(10) . . . . ?
