#------------------------------------------------------------------------------
#$Date: 2026-03-05 08:42:41 +0100 (Thu, 05 Mar 2026) $
#$Revision: 304849 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/17/7251737.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_7251737
loop_
_publ_author_name
'Huo, X.'
'Guagliardo, M.'
'Duke, X.'
'Bouley, B.'
'Gorden, A. E. V.'
_publ_section_title
;
 Water-soluble imidazolium-functionalized Cu(ii) complex as a recyclable
 catalyst for allylic and benzylic oxidation.
;
_journal_issue                   2
_journal_name_full               'RSC advances'
_journal_page_first              1335
_journal_page_last               1343
_journal_paper_doi               10.1039/d5ra09017b
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety
'0.5(C28 H25.33 Cu N8 O2), 0.5(C28 H26 Cu N8 O2), 2(F6 P), 0.5(C2 H3 N)'
_chemical_formula_sum            'C29 H27.17 Cu F12 N8.5 O2 P2'
_chemical_formula_weight         880.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2p8cfs
_audit_creation_date             2025-07-28
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2025-08-14 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.683(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8055(2)
_cell_length_b                   46.2813(10)
_cell_length_c                   18.7210(3)
_cell_measurement_reflns_used    20082
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.2280
_cell_measurement_theta_min      2.5490
_cell_volume                     7591.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.95a 64-bit (release 03-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00  84.00   0.50   30.00    --   49.41-109.00 116.00   54
  2  ω     22.00  53.00   0.50   30.00    --   49.41-109.00 116.00   62
  3  ω   -112.00 -87.00   0.50  120.00    --  -90.00-109.00 116.00   50
  4  ω    -72.00 -30.00   0.50  120.00    --  -90.00 109.00-147.00   84
  5  ω    105.00 165.00   0.50  120.00    --  111.50 109.00-147.00  120
  6  ω     68.00 107.00   0.50  120.00    --  111.50-109.00 116.00   78
  7  ω    -82.00 -15.00   0.50   30.00    --  -49.41 109.00-147.00  134
  8  ω   -113.00 -75.00   0.50   30.00    --  -49.41-125.00 -30.00   76
  9  ω    -22.00  23.00   0.50   30.00    --  -49.41  19.00 -90.00   90
 10  ω    -15.00  11.00   0.50   30.00    --  -49.41  19.00-120.00   52
 11  ω   -111.00 -74.00   0.50   30.00    --  -49.41-125.00 150.00   74
 12  ω   -110.00 -84.00   0.50   30.00    --  -49.41-125.00 -90.00   52
 13  ω    -23.00  24.00   0.50   30.00    --  -49.41  19.00 150.00   94
 14  ω   -158.00 -96.00   0.50  120.00    --  -90.00-125.00 -90.00  124
 15  ω    -53.00 -27.00   0.50  120.00    --  -90.00  57.00-150.00   52
 16  ω    -62.00 -18.00   0.50  120.00    --  -90.00  57.00  30.00   88
 17  ω     55.00 104.00   0.50  120.00    --  111.50 -99.00-180.00   98
 18  ω     42.00  68.00   0.50  120.00    --  111.50 -57.00 -60.00   52
 19  ω     44.00  97.00   0.50  120.00    --  111.50 -99.00 150.00  106
 20  ω     96.00 178.00   0.50  120.00    --  111.50 125.00  30.00  164
 21  ω     41.00  68.00   0.50  120.00    --  111.50 -57.00  90.00   54
 22  ω     40.00  68.00   0.50  120.00    --  111.50 -57.00 120.00   56
 23  ω    106.00 176.00   0.50  120.00    --  111.50  38.00-180.00  140
 24  ω    102.00 159.00   0.50  120.00    --  111.50  38.00 120.00  114
 25  ω     99.00 167.00   0.50  120.00    --  111.50  57.00 120.00  136
 26  ω     40.00  68.00   0.50  120.00    --  111.50 -57.00-180.00   56
 27  ω     40.00  68.00   0.50  120.00    --  111.50 -57.00-120.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0224276000
_diffrn_orient_matrix_UB_12      0.0313161000
_diffrn_orient_matrix_UB_13      -0.0268520000
_diffrn_orient_matrix_UB_21      -0.1527519000
_diffrn_orient_matrix_UB_22      -0.0086538000
_diffrn_orient_matrix_UB_23      -0.0418963000
_diffrn_orient_matrix_UB_31      -0.0840694000
_diffrn_orient_matrix_UB_32      0.0072329000
_diffrn_orient_matrix_UB_33      0.0660759000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            59178
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         2.557
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.519
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'intense orange'
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       needle
_exptl_crystal_F_000             3549
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         13889
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0769
_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)+(0.1244P)²+10.8603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10106
_reflns_number_total             13889
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra09017b2.cif
_cod_data_source_block           agor25_06
_cod_original_formula_sum        'C29 H27.17 Cu F12 N8.50 O2 P2'
_cod_database_code               7251737
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C29H27.5CuF12N7O3.5P2
_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   0.897
_shelx_estimated_absorpt_t_min   0.667
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P4-F20 = P4-F22 = P4-F17 = P4-F18 = P4-F21 = P4-F19
 1.65 with sigma of 0.02
 N14-C44 = C44-C44A
 1.4 with sigma of 0.02
 C43-N13
 1.45 with sigma of 0.02
 N13-C43A
 1.45 with sigma of 0.02
 F20-F17 \\sim F22-F18 \\sim F19-F21
 with sigma of 0.05
 P4-F20 \\sim P4-F22 \\sim P4-F17 \\sim P4-F18 \\sim P4-F21 \\sim P4-F19
 with sigma of 0.02
 F20-F22 \\sim F20-F18 \\sim F20-F21 \\sim F20-F19 \\sim F17-F22 \\sim F17-F18
\\sim F17-F21 \\sim F17-F19
 with sigma of 0.04
 P4-F20 \\sim P4A-F22A
 with sigma of 0.02
 F17-F19 \\sim F19A-F21A
 with sigma of 0.04
 F22-F19 \\sim F17A-F21A
 with sigma of 0.04
 P4-F17 \\sim P4A-F19A
 with sigma of 0.02
 P4-F18 \\sim P4A-F20A
 with sigma of 0.02
 P4-F21 \\sim P4A-F18A
 with sigma of 0.02
 P4-F19 \\sim P4A-F21A
 with sigma of 0.02
 F22-F18 \\sim F17A-F20A
 with sigma of 0.04
 P4-F22 \\sim P4A-F17A
 with sigma of 0.02
 F17-F18 \\sim F19A-F20A
 with sigma of 0.04
 F18-F21 \\sim F20A-F18A
 with sigma of 0.04
 F22-F17 \\sim F17A-F19A
 with sigma of 0.04
 F22-F21 \\sim F17A-F18A
 with sigma of 0.04
 F17-F21 \\sim F19A-F18A
 with sigma of 0.04
 F18-F19 \\sim F20A-F21A
 with sigma of 0.04
 F20-F22 \\sim F22A-F17A
 with sigma of 0.04
 F21-F19 \\sim F18A-F21A
 with sigma of 0.04
 F20-F17 \\sim F22A-F19A
 with sigma of 0.04
 F20-F18 \\sim F22A-F20A
 with sigma of 0.04
 F20-F21 \\sim F22A-F18A
 with sigma of 0.04
 F20-F19 \\sim F22A-F21A
 with sigma of 0.04
 C44A-N13 \\sim C44-N13
 with sigma of 0.04
 C43A-N13 \\sim C43-N13
 with sigma of 0.02
 N14-C44A \\sim N14-C44
 with sigma of 0.02
 N14-C43A \\sim N14-C43
 with sigma of 0.04
 C44A-C43A \\sim C44-C43
 with sigma of 0.02
 C41A-N13 \\sim C41-N13
 with sigma of 0.02
 C41A-N14 \\sim C41-N14
 with sigma of 0.02
 C12-N4 \\sim C12-N4A
 with sigma of 0.02
 C14A-N4 \\sim C14-N4A
 with sigma of 0.04
 C16-C14A \\sim C16A-C14
 with sigma of 0.04
 N4-N5A \\sim N4A-N5
 with sigma of 0.04
 C15A-N5A \\sim C15-N5
 with sigma of 0.02
 C16-N4 \\sim C16A-N4A
 with sigma of 0.02
 C16-C13A \\sim C16A-C13
 with sigma of 0.04
 C16-N5A \\sim C16A-N5
 with sigma of 0.02
 C15A-C14A \\sim C15-C14
 with sigma of 0.04
 C14A-C13A \\sim C14-C13
 with sigma of 0.02
 C13A-N5A \\sim C13-N5
 with sigma of 0.04
 C14A-N5A \\sim C14-N5
 with sigma of 0.02
 C13A-N4 \\sim C13-N4A
 with sigma of 0.02
 C12-C16 \\sim C12-C16A
 with sigma of 0.04
 C12-C13A \\sim C12-C13
 with sigma of 0.04
 C16-C15A \\sim C16A-C15
 with sigma of 0.04
3. Rigid bond restraints
 N4, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
P4 \\sim F17 \\sim F18 \\sim F19 \\sim F20 \\sim F21 \\sim F22: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C44A) = Uanis(C44) = Uanis(C43) = Uanis(C43A) = Uanis(C54) = Uanis(C53)
Uanis(C15A) = Uanis(C15)
5. Rigid body (RIGU) restrains
 P4, F17, F18, F19, F20, F21, F22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, N4A, N5, N5A, C13, C13A, C14, C14A, C15, C15A, C16, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P4, F17, F18, F19, F20, F21, F22, P4A, F17A, F18A, F19A, F20A, F21A, F22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N16, C54, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(P4A)=Sof(F17A)=Sof(F18A)=Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(F22A)=1-FVAR(1)
 Sof(P4)=Sof(F17)=Sof(F18)=Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=FVAR(1)
 Fixed Sof: H12C(0.67) H12D(0.67) H12A(0.33) H12B(0.33) C14A(0.67) C13A(0.67)
 H13A(0.67) N4A(0.67) C16A(0.67) H16A(0.67) N5A(0.67) C15(0.33) H15A(0.33)
 H15B(0.33) H15C(0.33) C15A(0.67) H15D(0.67) H15E(0.67) H15F(0.67) C16(0.33)
 H16(0.33) N4(0.33) C13(0.33) H13(0.33) C14(0.33) H14(0.33) N5(0.33) C41(0.5)
 H41(0.5) C41A(0.5) H41A(0.5) C44A(0.5) H44A(0.5) C43A(0.5) H43A(0.5) C43(0.5)
 H43(0.5) C44(0.5) H44(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C12(H12C,H12D), C12(H12A,H12B), C24(H24A,H24B), C40(H40A,H40B), C52(H52A,H52B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C11(H11), C13A(H13A), C16A(H16A),
 C16(H16), C13(H13), C14(H14), C17(H17), C20(H20), C21(H21), C23(H23), C25(H25),
  C27(H27), C28(H28), C30(H30), C31(H31), C33(H33), C36(H36), C37(H37),
 C39(H39), C41(H41), C41A(H41A), C44A(H44A), C43A(H43A), C43(H43), C44(H44),
 C45(H45), C47(H47), C48(H48), C50(H50), C53(H53), C54(H54), C56(H56)
7.c Fitted pentagon refined as free rotating group:
 C14A(C13A,N4A,C16A,N5A), C16(N4,C13,C14,N5), C41A(N14,C44A,C43A,N13)
7.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C26(H26A,H26B,H26C), C42(H42A,H42B,
 H42C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.943
_oxdiff_exptl_absorpt_empirical_full_min 0.478
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.96754(7) 0.25010(2) 0.69034(3) 0.03734(18) Uani 1 1 d . . . . .
O1 O 0.8808(3) 0.23019(7) 0.76479(14) 0.0440(7) Uani 1 1 d . . . . .
O2 O 1.0613(3) 0.27535(7) 0.76059(14) 0.0434(7) Uani 1 1 d . . . . .
N1 N 0.8632(4) 0.21783(9) 0.48893(17) 0.0425(8) Uani 1 1 d . . . . .
N2 N 1.0814(4) 0.26234(8) 0.48626(17) 0.0400(8) Uani 1 1 d . . . . .
N3 N 0.8656(4) 0.22602(8) 0.61525(16) 0.0385(8) Uani 1 1 d . . . . .
N6 N 1.0703(4) 0.26709(8) 0.61342(16) 0.0368(7) Uani 1 1 d . . . . .
N7 N 1.4625(5) 0.38963(9) 0.7516(2) 0.0565(10) Uani 1 1 d . . . . .
N8 N 1.4059(7) 0.42951(11) 0.7995(3) 0.0830(16) Uani 1 1 d . . . . .
C1 C 0.9154(4) 0.23238(10) 0.5474(2) 0.0376(9) Uani 1 1 d . . . . .
C2 C 0.9232(5) 0.22563(11) 0.4287(2) 0.0458(10) Uani 1 1 d . . . . .
H2 H 0.891686 0.215681 0.385330 0.055 Uiso 1 1 calc R U . . .
C3 C 1.0297(5) 0.24772(10) 0.4273(2) 0.0432(10) Uani 1 1 d . . . . .
H3 H 1.066945 0.252592 0.382895 0.052 Uiso 1 1 calc R U . . .
C4 C 1.0234(5) 0.25427(10) 0.5467(2) 0.0391(9) Uani 1 1 d . . . . .
C5 C 0.7676(5) 0.20561(10) 0.6234(2) 0.0401(9) Uani 1 1 d . . . . .
H5 H 0.724446 0.195818 0.581581 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7206(5) 0.19692(10) 0.6907(2) 0.0401(9) Uani 1 1 d . . . . .
C7 C 0.7795(5) 0.20962(10) 0.7577(2) 0.0429(10) Uani 1 1 d . . . . .
C8 C 0.7216(6) 0.19904(11) 0.8206(2) 0.0513(11) Uani 1 1 d . . . . .
H8 H 0.755388 0.207600 0.865466 0.062 Uiso 1 1 calc R U . . .
C9 C 0.6189(6) 0.17697(12) 0.8188(2) 0.0530(12) Uani 1 1 d . . . . .
H9 H 0.583998 0.170284 0.862261 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5634(5) 0.16386(11) 0.7529(2) 0.0484(11) Uani 1 1 d . . . . .
C11 C 0.6139(5) 0.17403(10) 0.6908(2) 0.0457(10) Uani 1 1 d . . . . .
H11 H 0.576279 0.165467 0.646446 0.055 Uiso 1 1 calc R U . . .
C12 C 0.4536(6) 0.13950(12) 0.7520(3) 0.0610(13) Uani 1 1 d D . . . .
H12C H 0.388443 0.141714 0.791835 0.073 Uiso 0.67 1 calc R U P A 2
H12D H 0.386830 0.139567 0.706242 0.073 Uiso 0.67 1 calc R U P A 2
H12A H 0.391762 0.142171 0.792898 0.073 Uiso 0.33 1 calc R U P B 1
H12B H 0.383219 0.141160 0.707567 0.073 Uiso 0.33 1 calc R U P B 1
C14A C 0.7225(9) 0.0781(2) 0.7686(6) 0.115(4) Uani 0.67 1 d DG . P C 2
C13A C 0.6850(10) 0.1064(2) 0.7906(5) 0.099(5) Uani 0.67 1 d DG . P C 2
H13A H 0.748909 0.118754 0.820826 0.119 Uiso 0.67 1 calc R U P C 2
N4A N 0.5352(10) 0.11284(14) 0.7596(5) 0.069(3) Uani 0.67 1 d DG . P C 2
C16A C 0.4801(9) 0.08858(18) 0.7184(5) 0.114(4) Uani 0.67 1 d DG . P C 2
H16A H 0.382857 0.087000 0.691724 0.137 Uiso 0.67 1 calc R U P C 2
N5A N 0.5959(12) 0.06712(13) 0.7239(5) 0.109(3) Uani 0.67 1 d DG . P C 2
C15 C 0.856(3) 0.0668(6) 0.785(2) 0.167(6) Uani 0.33 1 d D . P C 1
H15A H 0.897347 0.078843 0.748179 0.251 Uiso 0.33 1 calc R U P C 1
H15B H 0.853141 0.046584 0.768912 0.251 Uiso 0.33 1 calc R U P C 1
H15C H 0.921289 0.068473 0.830069 0.251 Uiso 0.33 1 calc R U P C 1
C15A C 0.571(2) 0.0363(3) 0.6810(10) 0.167(6) Uani 0.67 1 d D . P C 2
H15D H 0.634980 0.035920 0.640917 0.251 Uiso 0.67 1 calc R U P C 2
H15E H 0.463937 0.034193 0.662620 0.251 Uiso 0.67 1 calc R U P C 2
H15F H 0.600956 0.020340 0.713967 0.251 Uiso 0.67 1 calc R U P C 2
C16 C 0.6684(19) 0.1050(3) 0.7637(10) 0.075(5) Uani 0.33 1 d DG U P C 1
H16 H 0.748082 0.117018 0.749938 0.091 Uiso 0.33 1 calc R U P C 1
N4 N 0.510(2) 0.1116(2) 0.7554(10) 0.084(8) Uani 0.33 1 d DG U P C 1
C13 C 0.4307(17) 0.0880(3) 0.7827(10) 0.092(6) Uani 0.33 1 d DG . P C 1
H13 H 0.323347 0.086597 0.783975 0.110 Uiso 0.33 1 calc R U P C 1
C14 C 0.540(2) 0.0668(3) 0.8079(12) 0.146(11) Uani 0.33 1 d DG . P C 1
H14 H 0.518339 0.048758 0.828863 0.175 Uiso 0.33 1 calc R U P C 1
N5 N 0.6868(19) 0.0773(3) 0.7961(12) 0.141(9) Uani 0.33 1 d DG . P C 1
C17 C 1.1732(5) 0.28751(9) 0.6196(2) 0.0387(9) Uani 1 1 d . . . . .
H17 H 1.217351 0.293390 0.577640 0.046 Uiso 1 1 calc R U . . .
C18 C 1.2229(5) 0.30146(10) 0.6856(2) 0.0411(9) Uani 1 1 d . . . . .
C19 C 1.1620(5) 0.29506(10) 0.7522(2) 0.0415(9) Uani 1 1 d . . . . .
C20 C 1.2179(6) 0.31193(11) 0.8128(2) 0.0493(11) Uani 1 1 d . . . . .
H20 H 1.177040 0.308727 0.857237 0.059 Uiso 1 1 calc R U . . .
C21 C 1.3271(6) 0.33236(11) 0.8095(3) 0.0528(11) Uani 1 1 d . . . . .
H21 H 1.360979 0.343030 0.851433 0.063 Uiso 1 1 calc R U . . .
C22 C 1.3916(5) 0.33809(10) 0.7446(3) 0.0480(10) Uani 1 1 d . . . . .
C23 C 1.3372(5) 0.32337(10) 0.6841(2) 0.0459(10) Uani 1 1 d . . . . .
H23 H 1.376369 0.327800 0.639918 0.055 Uiso 1 1 calc R U . . .
C24 C 1.5176(6) 0.35998(12) 0.7432(3) 0.0602(13) Uani 1 1 d . . . . .
H24A H 1.598367 0.355684 0.782394 0.072 Uiso 1 1 calc R U . . .
H24B H 1.563153 0.358395 0.697116 0.072 Uiso 1 1 calc R U . . .
C25 C 1.4748(8) 0.40424(12) 0.8120(3) 0.0721(16) Uani 1 1 d . . . . .
H25 H 1.524186 0.397881 0.856647 0.087 Uiso 1 1 calc R U . . .
C26 C 1.3955(16) 0.45220(18) 0.8523(6) 0.149(5) Uani 1 1 d . . . . .
H26A H 1.428705 0.444685 0.900213 0.224 Uiso 1 1 calc R U . . .
H26B H 1.289649 0.458872 0.850825 0.224 Uiso 1 1 calc R U . . .
H26C H 1.461242 0.468382 0.841366 0.224 Uiso 1 1 calc R U . . .
C27 C 1.3514(10) 0.43067(16) 0.7298(5) 0.096(2) Uani 1 1 d . . . . .
H27 H 1.297802 0.446381 0.706352 0.115 Uiso 1 1 calc R U . . .
C28 C 1.3861(8) 0.40606(16) 0.6999(4) 0.0795(18) Uani 1 1 d . . . . .
H28 H 1.362005 0.400795 0.650998 0.095 Uiso 1 1 calc R U . . .
Cu2 Cu 0.48455(7) 0.24952(2) 0.64851(3) 0.03543(18) Uani 1 1 d . . . . .
O3 O 0.5826(3) 0.27097(7) 0.57958(14) 0.0436(7) Uani 1 1 d . . . . .
O4 O 0.3991(3) 0.22514(7) 0.57372(13) 0.0413(7) Uani 1 1 d . . . . .
N9 N 0.5834(4) 0.27455(9) 0.85666(18) 0.0467(9) Uani 1 1 d . . . . .
N10 N 0.3573(4) 0.23132(9) 0.84723(18) 0.0452(9) Uani 1 1 d . . . . .
N11 N 0.5808(4) 0.27135(8) 0.72911(17) 0.0377(7) Uani 1 1 d . . . . .
N12 N 0.3729(4) 0.23102(8) 0.72019(16) 0.0373(7) Uani 1 1 d . . . . .
N15 N 0.0117(5) 0.10930(9) 0.5820(2) 0.0591(11) Uani 1 1 d . . . . .
N16 N 0.0959(10) 0.06798(12) 0.5560(4) 0.109(2) Uani 1 1 d . . . . .
C29 C 0.5288(5) 0.26305(10) 0.7946(2) 0.0381(9) Uani 1 1 d . . . . .
C30 C 0.5250(5) 0.26430(13) 0.9146(2) 0.0532(12) Uani 1 1 d . . . . .
H30 H 0.561299 0.271663 0.960468 0.064 Uiso 1 1 calc R U . . .
C31 C 0.4124(5) 0.24312(13) 0.9098(2) 0.0525(12) Uani 1 1 d . . . . .
H31 H 0.372996 0.236783 0.952534 0.063 Uiso 1 1 calc R U . . .
C32 C 0.4161(5) 0.24167(10) 0.7899(2) 0.0388(9) Uani 1 1 d . . . . .
C33 C 0.6806(5) 0.29206(10) 0.7257(2) 0.0409(9) Uani 1 1 d . . . . .
H33 H 0.721173 0.300653 0.769555 0.049 Uiso 1 1 calc R U . . .
C34 C 0.7331(5) 0.30267(10) 0.6616(2) 0.0418(9) Uani 1 1 d . . . . .
C35 C 0.6787(5) 0.29194(10) 0.5918(2) 0.0416(9) Uani 1 1 d . . . . .
C36 C 0.7354(5) 0.30567(11) 0.5318(3) 0.0511(11) Uani 1 1 d . . . . .
H36 H 0.702786 0.299065 0.484719 0.061 Uiso 1 1 calc R U . . .
C37 C 0.8356(6) 0.32815(11) 0.5407(3) 0.0575(13) Uani 1 1 d . . . . .
H37 H 0.870755 0.336840 0.499370 0.069 Uiso 1 1 calc R U . . .
C38 C 0.8889(5) 0.33890(11) 0.6089(3) 0.0549(12) Uani 1 1 d . . . . .
C39 C 0.8378(5) 0.32601(10) 0.6679(3) 0.0481(10) Uani 1 1 d . . . . .
H39 H 0.873400 0.332913 0.714368 0.058 Uiso 1 1 calc R U . . .
C40 C 1.0026(6) 0.36313(12) 0.6175(4) 0.0706(16) Uani 1 1 d . . . . .
H40A H 1.034779 0.365905 0.669221 0.085 Uiso 1 1 calc R U . . .
H40B H 1.094065 0.357673 0.593778 0.085 Uiso 1 1 calc R U . . .
C41 C 0.8233(12) 0.4049(2) 0.6094(6) 0.042(2) Uani 0.5 1 d D . P D 1
H41 H 0.768152 0.399019 0.648071 0.050 Uiso 0.5 1 calc R U P D 1
C41A C 0.7918(4) 0.39961(10) 0.5881(4) 0.082(6) Uani 0.5 1 d DG . P D 2
H41A H 0.706561 0.388339 0.598564 0.098 Uiso 0.5 1 calc R U P D 2
N14 N 0.9443(5) 0.38962(8) 0.5880(3) 0.0766(15) Uani 1 1 d DG . . . .
C44A C 1.0358(5) 0.41324(12) 0.5698(5) 0.0842(11) Uani 0.5 1 d DG . P D 2
H44A H 1.142457 0.412689 0.565721 0.101 Uiso 0.5 1 calc R U P D 2
C43A C 0.9399(7) 0.43782(9) 0.5585(6) 0.0842(11) Uani 0.5 1 d DG . P D 2
H43A H 0.971161 0.456608 0.545697 0.101 Uiso 0.5 1 calc R U P D 2
N13 N 0.7891(5) 0.42940(10) 0.5699(4) 0.0950(19) Uani 1 1 d DG . . . .
C42 C 0.6742(12) 0.44901(18) 0.5739(6) 0.125(3) Uani 1 1 d . . . . .
H42A H 0.599047 0.446875 0.532026 0.188 Uiso 1 1 calc R U . . .
H42B H 0.716490 0.468612 0.574891 0.188 Uiso 1 1 calc R U . . .
H42C H 0.624611 0.445618 0.617802 0.188 Uiso 1 1 calc R U . . .
C43 C 0.8785(15) 0.4255(3) 0.5083(7) 0.0842(11) Uani 0.5 1 d D . P D 1
H43 H 0.875764 0.438161 0.468202 0.101 Uiso 0.5 1 calc R U P D 1
C44 C 0.9700(16) 0.4001(3) 0.5172(7) 0.0842(11) Uani 0.5 1 d D . P D 1
H44 H 1.033314 0.391906 0.484307 0.101 Uiso 0.5 1 calc R U P D 1
C45 C 0.2708(5) 0.21070(9) 0.7093(2) 0.0395(9) Uani 1 1 d . . . . .
H45 H 0.221405 0.204163 0.749184 0.047 Uiso 1 1 calc R U . . .
C46 C 0.2992(5) 0.20503(9) 0.5776(2) 0.0388(9) Uani 1 1 d . . . . .
C47 C 0.2531(5) 0.18877(10) 0.5147(2) 0.0459(10) Uani 1 1 d . . . . .
H47 H 0.299985 0.192574 0.472075 0.055 Uiso 1 1 calc R U . . .
C48 C 0.1434(5) 0.16786(10) 0.5137(2) 0.0480(10) Uani 1 1 d . . . . .
H48 H 0.114965 0.157630 0.470478 0.058 Uiso 1 1 calc R U . . .
C49 C 0.0716(5) 0.16116(10) 0.5759(3) 0.0478(10) Uani 1 1 d . . . . .
C50 C 0.1168(5) 0.17565(10) 0.6379(2) 0.0428(9) Uani 1 1 d . . . . .
H50 H 0.071447 0.170776 0.680243 0.051 Uiso 1 1 calc R U . . .
C51 C 0.2290(5) 0.19772(9) 0.6413(2) 0.0381(9) Uani 1 1 d . . . . .
C52 C -0.0515(6) 0.13841(12) 0.5736(3) 0.0602(13) Uani 1 1 d . . . . .
H52A H -0.117537 0.142190 0.612423 0.072 Uiso 1 1 calc R U . . .
H52B H -0.115768 0.139710 0.527220 0.072 Uiso 1 1 calc R U . . .
C53 C 0.0583(8) 0.09603(14) 0.6451(5) 0.0842(11) Uani 1 1 d . . . . .
H53 H 0.055836 0.103856 0.691903 0.101 Uiso 1 1 calc R U . . .
C54 C 0.1080(8) 0.06998(14) 0.6287(4) 0.0842(11) Uani 1 1 d . . . . .
H54 H 0.145196 0.055436 0.661738 0.101 Uiso 1 1 calc R U . . .
C55 C 0.147(2) 0.04287(18) 0.5162(7) 0.193(7) Uani 1 1 d . . . . .
H55A H 0.255574 0.039178 0.531026 0.289 Uiso 1 1 calc R U . . .
H55B H 0.133760 0.046911 0.464597 0.289 Uiso 1 1 calc R U . . .
H55C H 0.087205 0.025851 0.526632 0.289 Uiso 1 1 calc R U . . .
C56 C 0.0417(11) 0.09162(15) 0.5307(4) 0.099(2) Uani 1 1 d . . . . .
H56 H 0.025102 0.095951 0.480903 0.119 Uiso 1 1 calc R U . . .
P1 P 0.51277(18) 0.11245(4) 0.52763(9) 0.0708(4) Uani 1 1 d . . . . .
F1 F 0.3953(4) 0.12169(9) 0.5822(2) 0.0839(10) Uani 1 1 d . . . . .
F2 F 0.6424(4) 0.10817(8) 0.5932(2) 0.0812(10) Uani 1 1 d . . . . .
F3 F 0.5667(4) 0.14536(8) 0.5222(2) 0.0808(10) Uani 1 1 d . . . . .
F4 F 0.6329(5) 0.10383(9) 0.4728(2) 0.0962(12) Uani 1 1 d . . . . .
F5 F 0.4625(6) 0.07963(9) 0.5344(3) 0.1107(15) Uani 1 1 d . . . . .
F6 F 0.3850(5) 0.11738(11) 0.4621(2) 0.1007(13) Uani 1 1 d . . . . .
P2 P 0.9515(2) 0.40311(5) 0.81526(11) 0.0872(5) Uani 1 1 d . . . . .
F7 F 0.8998(10) 0.3842(2) 0.8776(4) 0.209(4) Uani 1 1 d . . . . .
F8 F 0.8317(8) 0.42436(15) 0.8366(5) 0.175(3) Uani 1 1 d . . . . .
F9 F 1.0741(9) 0.4179(3) 0.8671(4) 0.272(7) Uani 1 1 d . . . . .
F10 F 1.0011(6) 0.42289(10) 0.7533(3) 0.1059(13) Uani 1 1 d . . . . .
F11 F 1.0738(8) 0.38079(16) 0.7918(5) 0.193(4) Uani 1 1 d . . . . .
F12 F 0.8335(6) 0.38744(12) 0.7625(3) 0.1219(18) Uani 1 1 d . . . . .
P3 P 1.4310(2) 0.12801(5) 0.99011(8) 0.0834(5) Uani 1 1 d . . . . .
F13 F 1.2821(6) 0.13615(19) 1.0247(3) 0.172(3) Uani 1 1 d . . . . .
F14 F 1.5278(6) 0.13489(13) 1.0651(2) 0.1171(17) Uani 1 1 d . . . . .
F15 F 1.4229(12) 0.09646(15) 1.0133(4) 0.228(5) Uani 1 1 d . . . . .
F16 F 1.5850(6) 0.12350(14) 0.9558(3) 0.1286(18) Uani 1 1 d . . . . .
F23 F 1.3330(6) 0.12204(10) 0.9161(2) 0.1065(14) Uani 1 1 d . . . . .
F24 F 1.4426(5) 0.16113(10) 0.9681(3) 0.1028(13) Uani 1 1 d . . . . .
P4 P 0.7919(13) -0.00114(14) 0.8968(3) 0.154(4) Uani 0.527(8) 1 d D U P E 1
F17 F 0.9394(18) 0.0169(4) 0.8849(9) 0.245(8) Uani 0.527(8) 1 d D U P E 1
F18 F 0.834(3) -0.0016(5) 0.9822(6) 0.249(10) Uani 0.527(8) 1 d D U P E 1
F19 F 0.882(2) -0.0303(3) 0.8905(8) 0.204(7) Uani 0.527(8) 1 d D U P E 1
F20 F 0.6391(19) -0.0187(4) 0.9061(9) 0.206(8) Uani 0.527(8) 1 d D U P E 1
F21 F 0.706(3) 0.0289(3) 0.9064(14) 0.239(9) Uani 0.527(8) 1 d D U P E 1
F22 F 0.7437(18) -0.0011(4) 0.8123(5) 0.126(5) Uani 0.527(8) 1 d D U P E 1
P4A P 0.6871(8) -0.00204(13) 0.8960(5) 0.130(3) Uani 0.473(8) 1 d D . P E 2
F17A F 0.788(3) -0.0031(5) 0.8298(11) 0.224(10) Uani 0.473(8) 1 d D . P E 2
F18A F 0.654(2) 0.0313(2) 0.8833(12) 0.190(9) Uani 0.473(8) 1 d D . P E 2
F19A F 0.8330(15) 0.0063(5) 0.9475(12) 0.246(11) Uani 0.473(8) 1 d D . P E 2
F20A F 0.5813(12) -0.0022(2) 0.9602(6) 0.112(3) Uani 0.473(8) 1 d D . P E 2
F21A F 0.7178(16) -0.03547(19) 0.9089(7) 0.116(4) Uani 0.473(8) 1 d D . P E 2
F22A F 0.5387(13) -0.0086(2) 0.8421(6) 0.130(4) Uani 0.473(8) 1 d D . P E 2
N17 N 1.0162(6) 0.13902(13) 0.7918(3) 0.0776(14) Uani 1 1 d . . . . .
C57 C 1.0532(7) 0.15611(15) 0.8343(3) 0.0705(16) Uani 1 1 d . . . . .
C58 C 1.1059(8) 0.17797(15) 0.8874(4) 0.0801(17) Uani 1 1 d . . . . .
H58A H 1.203645 0.185892 0.875704 0.120 Uiso 1 1 calc R U . . .
H58B H 1.118983 0.169145 0.935189 0.120 Uiso 1 1 calc R U . . .
H58C H 1.030356 0.193540 0.886908 0.120 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
5 12 0 0.0681
-5 -12 0 0.0840
0 2 1 0.0359
0 -2 -1 0.0371
0 1 0 0.0154
-1 -8 12 0.0386
-4 19 4 0.0569
4 -19 -4 0.0570
0 -30 2 0.0244
2 27 -4 0.0249
-3 -22 7 0.0411
0 11 -11 0.0331
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
O1 Cu1 N3 93.56(14) . . ?
O1 Cu1 N6 174.06(14) . . ?
O2 Cu1 O1 88.22(13) . . ?
O2 Cu1 N3 176.74(14) . . ?
O2 Cu1 N6 93.57(14) . . ?
N6 Cu1 N3 84.93(14) . . ?
C7 O1 Cu1 127.1(3) . . ?
C19 O2 Cu1 127.6(3) . . ?
C1 N1 C2 115.1(4) . . ?
C3 N2 C4 115.4(4) . . ?
C1 N3 Cu1 111.6(3) . . ?
C5 N3 Cu1 126.7(3) . . ?
C5 N3 C1 121.7(4) . . ?
C4 N6 Cu1 111.7(3) . . ?
C17 N6 Cu1 126.7(3) . . ?
C17 N6 C4 121.6(3) . . ?
C25 N7 C24 125.0(5) . . ?
C25 N7 C28 108.6(5) . . ?
C28 N7 C24 126.4(5) . . ?
C25 N8 C26 125.2(8) . . ?
C25 N8 C27 108.6(6) . . ?
C27 N8 C26 126.2(7) . . ?
N1 C1 N3 121.4(4) . . ?
N1 C1 C4 122.8(4) . . ?
C4 C1 N3 115.7(4) . . ?
N1 C2 C3 122.4(4) . . ?
N2 C3 C2 122.2(4) . . ?
N2 C4 N6 121.9(4) . . ?
N2 C4 C1 122.0(4) . . ?
C1 C4 N6 116.0(3) . . ?
N3 C5 C6 124.3(4) . . ?
C5 C6 C7 123.1(4) . . ?
C11 C6 C5 117.6(4) . . ?
C11 C6 C7 119.2(4) . . ?
O1 C7 C6 125.0(4) . . ?
O1 C7 C8 117.9(4) . . ?
C8 C7 C6 117.1(4) . . ?
C9 C8 C7 122.1(5) . . ?
C8 C9 C10 120.9(4) . . ?
C9 C10 C12 120.2(4) . . ?
C11 C10 C9 118.6(5) . . ?
C11 C10 C12 121.2(5) . . ?
C10 C11 C6 122.0(4) . . ?
N4A C12 C10 109.6(6) . . ?
N4 C12 C10 118.5(9) . . ?
C13A C14A N5A 108.0 . . ?
C14A C13A N4A 108.0 . . ?
C13A N4A C12 131.4(7) . . ?
C13A N4A C16A 108.0 . . ?
C16A N4A C12 119.2(7) . . ?
N5A C16A N4A 108.0 . . ?
C14A N5A C15A 131.0(10) . . ?
C16A N5A C14A 108.0 . . ?
C16A N5A C15A 120.9(10) . . ?
N5 C16 N4 108.0 . . ?
C12 N4 C16 123.4(11) . . ?
C12 N4 C13 123.2(12) . . ?
C16 N4 C13 108.0 . . ?
C14 C13 N4 108.0 . . ?
C13 C14 N5 108.0 . . ?
C16 N5 C15 106.6(16) . . ?
C16 N5 C14 108.0 . . ?
C14 N5 C15 142.2(15) . . ?
N6 C17 C18 123.7(4) . . ?
C17 C18 C19 123.4(4) . . ?
C17 C18 C23 117.4(4) . . ?
C23 C18 C19 119.1(4) . . ?
O2 C19 C18 124.8(4) . . ?
O2 C19 C20 118.5(4) . . ?
C20 C19 C18 116.7(4) . . ?
C21 C20 C19 122.5(4) . . ?
C20 C21 C22 121.1(4) . . ?
C21 C22 C24 120.0(4) . . ?
C23 C22 C21 118.7(5) . . ?
C23 C22 C24 121.3(5) . . ?
C22 C23 C18 121.8(4) . . ?
N7 C24 C22 112.1(4) . . ?
N7 C25 N8 107.8(6) . . ?
C28 C27 N8 107.6(7) . . ?
C27 C28 N7 107.5(7) . . ?
O3 Cu2 N11 93.63(14) . . ?
O3 Cu2 N12 174.39(14) . . ?
O4 Cu2 O3 89.04(12) . . ?
O4 Cu2 N11 174.76(14) . . ?
O4 Cu2 N12 93.27(13) . . ?
N12 Cu2 N11 84.49(14) . . ?
C35 O3 Cu2 127.2(3) . . ?
C46 O4 Cu2 127.7(2) . . ?
C29 N9 C30 115.8(4) . . ?
C32 N10 C31 115.1(4) . . ?
C29 N11 Cu2 112.4(3) . . ?
C33 N11 Cu2 126.0(3) . . ?
C33 N11 C29 121.5(4) . . ?
C32 N12 Cu2 112.1(3) . . ?
C45 N12 Cu2 126.8(3) . . ?
C45 N12 C32 121.0(3) . . ?
C53 N15 C52 126.2(5) . . ?
C56 N15 C52 126.9(6) . . ?
C56 N15 C53 106.9(6) . . ?
C54 N16 C55 124.2(9) . . ?
C56 N16 C54 107.8(6) . . ?
C56 N16 C55 127.9(9) . . ?
N9 C29 N11 122.3(4) . . ?
N9 C29 C32 122.3(4) . . ?
C32 C29 N11 115.4(3) . . ?
N9 C30 C31 121.9(4) . . ?
N10 C31 C30 122.6(4) . . ?
N10 C32 N12 122.1(4) . . ?
N10 C32 C29 122.4(4) . . ?
C29 C32 N12 115.5(4) . . ?
N11 C33 C34 125.0(4) . . ?
C33 C34 C35 123.0(4) . . ?
C33 C34 C39 117.2(4) . . ?
C39 C34 C35 119.8(4) . . ?
O3 C35 C34 125.1(4) . . ?
O3 C35 C36 118.0(4) . . ?
C36 C35 C34 116.9(4) . . ?
C37 C36 C35 121.2(5) . . ?
C36 C37 C38 122.3(5) . . ?
C37 C38 C40 121.3(5) . . ?
C39 C38 C37 118.1(5) . . ?
C39 C38 C40 120.5(5) . . ?
C38 C39 C34 121.8(5) . . ?
N14 C40 C38 113.0(5) . . ?
N14 C41 N13 113.8(8) . . ?
N13 C41A N14 108.0 . . ?
C40 N14 C44 124.1(6) . . ?
C41 N14 C40 126.4(6) . . ?
C41 N14 C44 106.9(7) . . ?
C41A N14 C40 125.9(4) . . ?
C44A N14 C40 124.5(4) . . ?
C44A N14 C41A 108.0 . . ?
C43A C44A N14 108.0 . . ?
C44A C43A N13 108.0 . . ?
C41 N13 C43 102.5(7) . . ?
C41A N13 C43A 108.0 . . ?
C42 N13 C41 130.1(8) . . ?
C42 N13 C41A 128.8(6) . . ?
C42 N13 C43A 122.3(6) . . ?
C42 N13 C43 125.5(8) . . ?
C44 C43 N13 110.4(9) . . ?
C43 C44 N14 104.2(9) . . ?
N12 C45 C51 123.9(4) . . ?
O4 C46 C47 118.4(4) . . ?
O4 C46 C51 124.7(4) . . ?
C47 C46 C51 116.9(4) . . ?
C48 C47 C46 121.9(4) . . ?
C47 C48 C49 121.2(4) . . ?
C48 C49 C52 120.6(4) . . ?
C50 C49 C48 118.4(4) . . ?
C50 C49 C52 121.0(5) . . ?
C49 C50 C51 122.4(4) . . ?
C45 C51 C46 123.3(4) . . ?
C50 C51 C45 117.5(4) . . ?
C50 C51 C46 119.1(4) . . ?
N15 C52 C49 112.1(4) . . ?
C54 C53 N15 106.7(7) . . ?
C53 C54 N16 107.4(7) . . ?
N16 C56 N15 111.2(7) . . ?
F1 P1 F2 90.1(2) . . ?
F1 P1 F3 90.0(2) . . ?
F1 P1 F4 178.7(3) . . ?
F1 P1 F5 90.1(3) . . ?
F1 P1 F6 90.0(2) . . ?
F3 P1 F2 88.5(2) . . ?
F4 P1 F2 89.7(2) . . ?
F4 P1 F3 88.7(2) . . ?
F4 P1 F6 90.2(2) . . ?
F5 P1 F2 90.2(2) . . ?
F5 P1 F3 178.7(3) . . ?
F5 P1 F4 91.1(3) . . ?
F5 P1 F6 91.0(3) . . ?
F6 P1 F2 178.8(3) . . ?
F6 P1 F3 90.3(3) . . ?
F7 P2 F10 178.3(5) . . ?
F7 P2 F11 95.7(5) . . ?
F8 P2 F7 84.5(5) . . ?
F8 P2 F9 90.4(6) . . ?
F8 P2 F10 93.9(4) . . ?
F8 P2 F11 178.9(5) . . ?
F8 P2 F12 91.8(4) . . ?
F9 P2 F7 91.0(5) . . ?
F9 P2 F10 88.6(4) . . ?
F9 P2 F11 90.7(6) . . ?
F9 P2 F12 177.8(6) . . ?
F10 P2 F11 85.9(3) . . ?
F12 P2 F7 89.3(4) . . ?
F12 P2 F10 91.2(3) . . ?
F12 P2 F11 87.1(4) . . ?
F13 P3 F14 89.1(3) . . ?
F13 P3 F16 173.6(4) . . ?
F13 P3 F23 89.9(3) . . ?
F13 P3 F24 87.3(4) . . ?
F15 P3 F13 92.8(5) . . ?
F15 P3 F14 88.6(3) . . ?
F15 P3 F16 93.2(5) . . ?
F15 P3 F23 92.6(3) . . ?
F15 P3 F24 178.2(3) . . ?
F16 P3 F14 88.8(3) . . ?
F16 P3 F23 92.1(3) . . ?
F16 P3 F24 86.7(3) . . ?
F23 P3 F14 178.4(3) . . ?
F23 P3 F24 89.2(3) . . ?
F24 P3 F14 89.6(3) . . ?
F17 P4 F18 92.1(9) . . ?
F17 P4 F20 177.6(11) . . ?
F17 P4 F21 87.7(10) . . ?
F17 P4 F22 90.1(8) . . ?
F19 P4 F17 91.0(10) . . ?
F19 P4 F18 89.8(11) . . ?
F19 P4 F20 90.4(9) . . ?
F19 P4 F21 177.3(12) . . ?
F19 P4 F22 90.7(8) . . ?
F20 P4 F18 89.8(9) . . ?
F20 P4 F21 91.0(11) . . ?
F20 P4 F22 88.0(8) . . ?
F21 P4 F18 87.8(11) . . ?
F22 P4 F18 177.7(11) . . ?
F22 P4 F21 91.7(10) . . ?
F17A P4A F22A 89.4(10) . . ?
F18A P4A F17A 91.2(10) . . ?
F18A P4A F20A 90.4(7) . . ?
F18A P4A F21A 179.2(9) . . ?
F18A P4A F22A 88.0(9) . . ?
F19A P4A F17A 89.9(10) . . ?
F19A P4A F18A 88.9(10) . . ?
F19A P4A F20A 92.4(9) . . ?
F19A P4A F21A 91.7(9) . . ?
F19A P4A F22A 176.7(10) . . ?
F20A P4A F17A 177.3(11) . . ?
F20A P4A F22A 88.4(6) . . ?
F21A P4A F17A 89.4(10) . . ?
F21A P4A F20A 89.0(7) . . ?
F21A P4A F22A 91.5(6) . . ?
N17 C57 C58 177.9(7) . . ?
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 O1 1.894(3) . ?
Cu1 O2 1.887(3) . ?
Cu1 N3 1.943(4) . ?
Cu1 N6 1.941(3) . ?
O1 C7 1.302(6) . ?
O2 C19 1.292(6) . ?
N1 C1 1.329(5) . ?
N1 C2 1.342(5) . ?
N2 C3 1.336(6) . ?
N2 C4 1.339(5) . ?
N3 C1 1.414(5) . ?
N3 C5 1.298(6) . ?
N6 C4 1.408(5) . ?
N6 C17 1.306(6) . ?
N7 C24 1.469(7) . ?
N7 C25 1.313(7) . ?
N7 C28 1.357(8) . ?
N8 C25 1.327(8) . ?
N8 C26 1.451(9) . ?
N8 C27 1.347(11) . ?
C1 C4 1.391(6) . ?
C2 C3 1.389(7) . ?
C5 C6 1.424(6) . ?
C6 C7 1.434(6) . ?
C6 C11 1.416(7) . ?
C7 C8 1.416(6) . ?
C8 C9 1.362(8) . ?
C9 C10 1.417(7) . ?
C10 C11 1.369(6) . ?
C10 C12 1.484(7) . ?
C12 N4A 1.428(8) . ?
C12 N4 1.384(11) . ?
C14A C13A 1.4200 . ?
C14A N5A 1.4200 . ?
C13A N4A 1.4200 . ?
N4A C16A 1.4200 . ?
C16A N5A 1.4200 . ?
N5A C15A 1.641(17) . ?
C15 N5 1.60(2) . ?
C16 N4 1.4200 . ?
C16 N5 1.4200 . ?
N4 C13 1.4200 . ?
C13 C14 1.4200 . ?
C14 N5 1.4200 . ?
C17 C18 1.424(6) . ?
C18 C19 1.436(6) . ?
C18 C23 1.431(7) . ?
C19 C20 1.424(6) . ?
C20 C21 1.354(7) . ?
C21 C22 1.416(7) . ?
C22 C23 1.367(7) . ?
C22 C24 1.504(7) . ?
C27 C28 1.318(10) . ?
Cu2 O3 1.902(3) . ?
Cu2 O4 1.895(3) . ?
Cu2 N11 1.940(3) . ?
Cu2 N12 1.939(3) . ?
O3 C35 1.293(6) . ?
O4 C46 1.288(5) . ?
N9 C29 1.325(5) . ?
N9 C30 1.333(6) . ?
N10 C31 1.338(6) . ?
N10 C32 1.327(5) . ?
N11 C29 1.404(5) . ?
N11 C33 1.307(6) . ?
N12 C32 1.411(5) . ?
N12 C45 1.303(6) . ?
N15 C52 1.460(7) . ?
N15 C53 1.359(9) . ?
N15 C56 1.309(8) . ?
N16 C54 1.358(10) . ?
N16 C55 1.475(10) . ?
N16 C56 1.267(10) . ?
C29 C32 1.398(6) . ?
C30 C31 1.391(8) . ?
C33 C34 1.416(6) . ?
C34 C35 1.434(6) . ?
C34 C39 1.417(7) . ?
C35 C36 1.423(6) . ?
C36 C37 1.364(7) . ?
C37 C38 1.407(8) . ?
C38 C39 1.371(7) . ?
C38 C40 1.501(8) . ?
C40 N14 1.420(6) . ?
C41 N14 1.370(11) . ?
C41 N13 1.372(10) . ?
C41A N14 1.4200 . ?
C41A N13 1.4200 . ?
N14 C44A 1.4200 . ?
N14 C44 1.450(11) . ?
C44A C43A 1.4200 . ?
C43A N13 1.4200 . ?
N13 C42 1.367(9) . ?
N13 C43 1.471(11) . ?
C43 C44 1.426(14) . ?
C45 C51 1.423(6) . ?
C46 C47 1.423(6) . ?
C46 C51 1.437(6) . ?
C47 C48 1.366(7) . ?
C48 C49 1.412(7) . ?
C49 C50 1.366(6) . ?
C49 C52 1.509(7) . ?
C50 C51 1.418(6) . ?
C53 C54 1.329(9) . ?
P1 F1 1.582(4) . ?
P1 F2 1.603(4) . ?
P1 F3 1.602(4) . ?
P1 F4 1.595(4) . ?
P1 F5 1.591(5) . ?
P1 F6 1.596(4) . ?
P2 F7 1.562(6) . ?
P2 F8 1.525(6) . ?
P2 F9 1.540(8) . ?
P2 F10 1.573(5) . ?
P2 F11 1.585(7) . ?
P2 F12 1.542(5) . ?
P3 F13 1.564(6) . ?
P3 F14 1.601(4) . ?
P3 F15 1.527(6) . ?
P3 F16 1.570(5) . ?
P3 F23 1.582(4) . ?
P3 F24 1.593(5) . ?
P4 F17 1.578(10) . ?
P4 F18 1.606(10) . ?
P4 F19 1.573(10) . ?
P4 F20 1.596(10) . ?
P4 F21 1.600(10) . ?
P4 F22 1.596(9) . ?
P4A F17A 1.596(12) . ?
P4A F18A 1.583(10) . ?
P4A F19A 1.576(12) . ?
P4A F20A 1.593(10) . ?
P4A F21A 1.585(9) . ?
P4A F22A 1.599(10) . ?
N17 C57 1.146(9) . ?
C57 C58 1.462(10) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.2189 12.0049 -0.2081 0.2645 -0.8924 -0.3657
-5.2172 -12.0193 0.1946 -0.2646 0.8928 0.3645
0.0001 1.9969 0.9999 0.0357 -0.0592 0.0805
-0.0001 -1.9969 -0.9999 -0.0357 0.0592 -0.0805
-0.0000 0.9982 0.0000 0.0313 -0.0086 0.0072
-0.7242 -8.3961 11.6578 -0.5597 -0.3051 0.7705
-4.2075 19.2550 3.5792 0.6012 0.3261 0.7295
4.2120 -18.7283 -4.0993 -0.5709 -0.3096 -0.7604
-0.2757 -29.7558 1.6113 -0.9689 0.2321 -0.0856
1.7623 26.8946 -4.2416 0.9166 -0.3242 -0.2339
-2.5298 -21.8264 6.8745 -0.8114 0.2873 0.5091
0.2063 10.9041 -11.2990 0.6402 0.3475 -0.6851
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.508 0.000 0.500 418.9 104.2 ?
2 0.145 0.500 0.000 418.9 104.2 ?
3 0.276 0.667 0.101 18.5 4.0 ?
4 0.276 0.833 0.601 18.5 4.0 ?
5 0.724 0.167 0.399 18.5 4.0 ?
6 0.724 0.333 0.899 18.5 3.9 ?
