#------------------------------------------------------------------------------
#$Date: 2026-03-31 03:30:22 +0200 (Tue, 31 Mar 2026) $
#$Revision: 305223 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/18/7251842.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_7251842
loop_
_publ_author_name
'Pinzón-Vanegas, Cristian'
'Villa-Rivera, Jorge J.'
'Sánchez-Mendieta, Víctor'
'Martínez-Otero, Diego'
'Barroso-Flores, Joaquín'
'Vilchis-Nestor, Alfredo R.'
'Lifante-Pedrola, Ginés'
'Amo-Ochoa, Pilar'
'Dorazco-González, Alejandro'
_publ_section_title
;
 Structural studies, thermochromic luminescent properties and
 crystal-to-crystal transformation of a double-stranded
 CuI--I-bisquinoline coordination polymer
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              17158
_journal_page_last               17175
_journal_paper_doi               10.1039/D6RA01043A
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C25 H17 Cu I N5 O2'
_chemical_formula_sum            'C25 H17 Cu I N5 O2'
_chemical_formula_weight         609.88
_chemical_name_systematic        'CP1-BzCN amber prism 275K'
_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_creation_date             2025-07-16
_audit_creation_method
;
Olex2 1.5-ac7-016
(compiled 2025.05.29 svn.r8cd99b3d for Rigaku Oxford Diffraction, GUI svn.r7254)
;
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5179(2)
_cell_length_b                   12.10340(10)
_cell_length_c                   7.53410(10)
_cell_measurement_reflns_used    24534
_cell_measurement_temperature    275.00(10)
_cell_measurement_theta_max      68.2170
_cell_measurement_theta_min      3.6050
_cell_volume                     2226.11(4)
_computing_cell_refinement       'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.117a 64-bit (release 07-07-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      275.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -22.00   0.50    0.06    --  -87.36  61.00-120.00   86
  2  ω    -11.00  23.00   0.50    0.06    --  -51.77   8.00  15.00   68
  3  ω    -47.00 -11.00   0.50    0.06    --  -87.36  45.00 150.00   72
  4  ω    -48.00 -14.00   0.50    0.06    --    2.00 118.00  83.10   68
  5  ω    -55.00 -30.00   0.50    0.06    --   18.00 157.00 135.35   50
  6  ω      3.00  28.00   0.50    0.06    --   38.00  95.00 122.94   50
  7  ω      8.00  33.00   0.50    0.06    --   42.00  93.00 -10.70   50
  8  ω     10.00  35.00   0.50    0.06    --   42.00  90.00-122.73   50
  9  ω     54.00  82.00   0.50    0.06    --   50.52   8.00  15.00   56
 10  ω     30.00  55.00   0.50    0.06    --   54.00  77.00 138.76   50
 11  ω     36.00  64.00   0.50    0.06    --   58.00  77.00 170.03   56
 12  ω     46.00  72.00   0.50    0.06    --   70.00  77.00 144.38   52
 13  ω     50.00  75.00   0.50    0.06    --   74.00  77.00 139.53   50
 14  ω     54.00  81.00   0.50    0.06    --   78.00  77.00 164.19   54
 15  ω     52.00  78.00   0.50    0.06    --   74.00  77.00  90.22   52
 16  ω     51.00  77.00   0.50    0.06    --   74.00  77.00  83.55   52
 17  ω     38.00  73.00   0.50    0.06    --   62.00  77.00  45.96   70
 18  ω     40.00  65.00   0.50    0.06    --   62.00  75.00  70.15   50
 19  ω     31.00  56.00   0.50    0.06    --   54.00  75.00 115.25   50
 20  ω     34.00  60.00   0.50    0.06    --   58.00  76.00 142.16   52
 21  ω     78.00 133.00   0.50    0.06    --  102.50  77.00  90.00  110
 22  ω    129.00 156.00   0.50    0.06    --  102.50   8.00  15.00   54
 23  ω     89.00 115.00   0.50    0.06    --  102.50   8.00  15.00   52
 24  ω     39.00  64.00   0.50    0.06    --  102.50   8.00  15.00   50
 25  ω     36.00  75.00   0.50    0.06    --  102.50 -95.00 120.00   78
 26  ω     64.00  90.00   0.50    0.06    --  102.50 -95.00  90.00   52
 27  ω     37.00  63.00   0.50    0.06    --  102.50 -95.00  90.00   52
 28  ω     47.00  72.00   0.50    0.06    --  102.50-125.00-180.00   50
 29  ω     87.00 112.00   0.50    0.06    --  102.50-125.00-180.00   50
 30  ω     37.00 104.00   0.50    0.06    --  102.50 -95.00-180.00  134
 31  ω    -24.00  25.00   0.50    0.06    --   50.52  -8.00-159.00   98
 32  ω     26.00  54.00   0.50    0.06    --  102.50 -45.00-150.00   56
 33  ω     26.00  53.00   0.50    0.06    --  102.50 -45.00   0.00   54
 34  ω     27.00  52.00   0.50    0.06    --  102.50 -45.00  60.00   50
 35  ω     27.00  53.00   0.50    0.06    --  102.50 -45.00  90.00   52
 36  ω     -9.00  47.00   0.50    0.06    --   50.52 -38.00  30.00  112
 37  ω    -83.00 -57.00   0.50    0.06    --  -82.00 -77.00  51.07   52
 38  ω    -85.00 -59.00   0.50    0.06    --  -82.00 -77.00 151.60   52
 39  ω    -89.00 -61.00   0.50    0.06    --  -86.00 -77.00 153.75   56
 40  ω    -90.00 -65.00   0.50    0.06    --  -90.00 -77.00 139.27   50
 41  ω    -89.00 -63.00   0.50    0.06    --  -87.36 -77.00  90.00   52
 42  ω   -100.00 -65.00   0.50    0.06    --  -90.00 -77.00  70.89   70
 43  ω    -90.00 -64.00   0.50    0.06    --  -87.36 -77.00  60.00   52
 44  ω    -96.00 -71.00   0.50    0.06    --  -95.50 -77.00 115.89   50
 45  ω   -102.00 -72.00   0.50    0.06    --  -95.50 -77.00 135.11   60
 46  ω    -92.00 -63.00   0.50    0.06    --  -86.00 -75.00 117.69   58
 47  ω    -92.00 -67.00   0.50    0.06    --  -90.00 -75.00 100.80   50
 48  ω    -84.00 -59.00   0.50    0.06    --  -82.00 -75.00 103.47   50
 49  ω   -147.00 -73.00   0.50    0.06    --  -95.50 -77.00  74.77  148
 50  ω   -162.00-123.00   0.50    0.06    --  -95.50 -77.00 135.11   78
 51  ω   -147.00-121.00   0.50    0.06    --  -90.00 -75.00 100.80   52
 52  ω   -151.00-125.00   0.50    0.06    --  -90.00 -75.00  34.16   52
 53  ω    -90.00 -64.00   0.50    0.06    --  -86.00 -75.00  78.05   52
 54  ω    -77.00 -51.00   0.50    0.06    --  -74.00 -74.00  64.84   52
 55  ω    -77.00 -51.00   0.50    0.06    --  -74.00 -74.00  76.89   52
 56  ω    -77.00 -51.00   0.50    0.06    --  -74.00 -74.00  70.86   52
 57  ω   -150.00 -71.00   0.50    0.06    --  -94.00 -74.00 155.72  158
 58  ω   -163.00 -78.00   0.50    0.06    --  -94.00 -73.00  52.03  170
 59  ω    -99.00 -70.00   0.50    0.06    --  -90.00 -72.00 139.27   58
 60  ω    -81.00 -56.00   0.50    0.06    --  -78.00 -72.00 115.79   50
 61  ω    -83.00 -57.00   0.50    0.06    --  -78.00 -72.00  88.84   52
 62  ω   -105.00 -75.00   0.50    0.06    --  -95.50 -71.00 111.80   60
 63  ω   -100.00 -72.00   0.50    0.06    --  -94.00 -72.00  55.43   56
 64  ω   -118.00 -65.00   0.50    0.06    --  -86.00 -71.00  60.11  106
 65  ω   -127.00 -99.00   0.50    0.06    --  -86.00 -70.00  82.96   56
 66  ω    -92.00 -66.00   0.50    0.06    --  -86.00 -70.00  82.96   52
 67  ω    -94.00 -53.00   0.50    0.06    --  -70.00 -68.00 152.20   82
 68  ω    -96.00 -70.00   0.50    0.06    --  -90.00 -75.00  34.16   52
 69  ω   -130.00 -66.00   0.50    0.06    --  -86.00 -66.00  21.82  128
 70  ω   -166.00 -75.00   0.50    0.06    --  -95.50 -69.00  10.76  182
 71  ω   -116.00 -63.00   0.50    0.06    --  -87.36 -77.00-180.00  106
 72  ω    -80.00 -55.00   0.50    0.06    --  -51.77  -8.00-159.00   50
 73  ω   -110.00 -85.00   0.50    0.06    --  -87.36  -8.00-159.00   50
 74  ω    -78.00 -53.00   0.50    0.06    --  -87.36 125.00   0.00   50
 75  ω    -56.00 -29.00   0.50    0.06    --  -95.50 110.00 -45.17   54
 76  ω   -108.00 -60.00   0.50    0.06    --  -95.50 110.00 -45.17   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0625486000
_diffrn_orient_matrix_UB_12      -0.0042673000
_diffrn_orient_matrix_UB_13      0.0074745000
_diffrn_orient_matrix_UB_21      0.0078847000
_diffrn_orient_matrix_UB_22      0.0133884000
_diffrn_orient_matrix_UB_23      0.2040670000
_diffrn_orient_matrix_UB_31      -0.0029475000
_diffrn_orient_matrix_UB_32      0.1265334000
_diffrn_orient_matrix_UB_33      -0.0211971000
_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            41076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.288
_diffrn_reflns_theta_min         3.621
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.560
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.117a (Rigaku Oxford Diffraction, 2025)
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            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_recrystallization_method 'obtained from benzonitrile'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.494
_refine_diff_density_min         -1.706
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0350
_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)+(0.0436P)²+2.8809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3785
_reflns_number_total             4072
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ra01043a3.cif
_cod_data_source_block           04484prism
_cod_database_code               7251842
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C27H20CuIN6O2
_chemical_oxdiff_usercomment     'CP1-BzCN amber prism 275K '
_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   0.704
_shelx_estimated_absorpt_t_min   0.292
_diffrn_oxdiff_digest_hkl
;
437b215760ea74d16840cb7a2dabd891fa2f56
;
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name 04484prism.par
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), N2(H2A),
 N4(H4A)
;
_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_original_sample_id 04484prism
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.335
_oxdiff_exptl_absorpt_empirical_full_min 0.822
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
C1 C 0.14466(13) 0.2549(3) 0.4346(4) 0.0351(6) Uani 1 1 d . . . . .
C2 C 0.10057(15) 0.1863(3) 0.4597(5) 0.0427(8) Uani 1 1 d . . . . .
H2 H 0.106130 0.112206 0.488474 0.051 Uiso 1 1 calc R U . . .
C3 C 0.04859(14) 0.2300(3) 0.4414(5) 0.0487(8) Uani 1 1 d . . . . .
H3 H 0.018361 0.185914 0.457417 0.058 Uiso 1 1 calc R U . . .
C4 C 0.04206(14) 0.3405(3) 0.3987(5) 0.0450(8) Uani 1 1 d . . . . .
H4 H 0.007463 0.372630 0.387965 0.054 Uiso 1 1 calc R U . . .
C5 C 0.08828(12) 0.4025(3) 0.3720(4) 0.0364(6) Uani 1 1 d . . . . .
C6 C 0.20139(13) 0.2059(2) 0.4563(4) 0.0361(7) Uani 1 1 d . . . . .
C7 C 0.29388(12) 0.2280(3) 0.3623(4) 0.0371(7) Uani 1 1 d . . . . .
C8 C 0.30523(15) 0.1183(3) 0.3459(5) 0.0491(8) Uani 1 1 d . . . . .
H8 H 0.277343 0.066304 0.347569 0.059 Uiso 1 1 calc R U . . .
C9 C 0.35927(15) 0.0838(3) 0.3266(6) 0.0535(9) Uani 1 1 d . . . . .
H9 H 0.366658 0.008816 0.316884 0.064 Uiso 1 1 calc R U . . .
C10 C 0.40078(15) 0.1577(3) 0.3217(5) 0.0514(9) Uani 1 1 d . . . . .
H10 H 0.436226 0.133150 0.310185 0.062 Uiso 1 1 calc R U . . .
C11 C 0.38998(13) 0.2718(3) 0.3343(4) 0.0394(7) Uani 1 1 d . . . . .
C12 C 0.42228(15) 0.4513(3) 0.3319(5) 0.0516(9) Uani 1 1 d . . . . .
H12 H 0.450950 0.500510 0.321893 0.062 Uiso 1 1 calc R U . . .
C13 C 0.37041(15) 0.4944(3) 0.3545(5) 0.0500(8) Uani 1 1 d . . . . .
H13 H 0.365200 0.570375 0.360090 0.060 Uiso 1 1 calc R U . . .
C14 C 0.32765(13) 0.4241(3) 0.3683(5) 0.0421(7) Uani 1 1 d . . . . .
H14 H 0.293159 0.451615 0.385963 0.050 Uiso 1 1 calc R U . . .
C15 C 0.33603(13) 0.3092(2) 0.3557(4) 0.0363(7) Uani 1 1 d . . . . .
C16 C 0.08093(13) 0.5215(3) 0.3153(4) 0.0413(7) Uani 1 1 d . . . . .
C17 C 0.13571(13) 0.6891(2) 0.2667(4) 0.0370(7) Uani 1 1 d . . . . .
C18 C 0.09683(15) 0.7657(3) 0.3028(5) 0.0466(8) Uani 1 1 d . . . . .
H18 H 0.063444 0.742926 0.339656 0.056 Uiso 1 1 calc R U . . .
C19 C 0.10807(17) 0.8791(3) 0.2835(5) 0.0539(9) Uani 1 1 d . . . . .
H19 H 0.081379 0.930434 0.306219 0.065 Uiso 1 1 calc R U . . .
C20 C 0.15603(17) 0.9152(3) 0.2335(5) 0.0535(9) Uani 1 1 d . . . . .
H20 H 0.162457 0.990631 0.224820 0.064 Uiso 1 1 calc R U . . .
C21 C 0.19706(15) 0.8385(3) 0.1936(5) 0.0434(8) Uani 1 1 d . . . . .
C22 C 0.28250(18) 0.8067(3) 0.1066(5) 0.0572(10) Uani 1 1 d . . . . .
H22 H 0.316014 0.833785 0.077295 0.069 Uiso 1 1 calc R U . . .
C23 C 0.27537(15) 0.6915(3) 0.1083(5) 0.0479(8) Uani 1 1 d . . . . .
H23 H 0.302846 0.644523 0.076388 0.057 Uiso 1 1 calc R U . . .
C24 C 0.22730(13) 0.6501(3) 0.1577(4) 0.0399(7) Uani 1 1 d . . . . .
H24 H 0.221459 0.574162 0.159274 0.048 Uiso 1 1 calc R U . . .
C25 C 0.18651(13) 0.7234(3) 0.2065(4) 0.0355(6) Uani 1 1 d . . . . .
Cu1 Cu 0.50788(2) 0.29083(5) 0.30152(9) 0.05797(17) Uani 1 1 d . . . . .
I1 I 0.56378(2) 0.31662(3) 0.04275(4) 0.06624(12) Uani 1 1 d . . . . .
N1 N 0.13918(10) 0.3616(2) 0.3899(3) 0.0334(5) Uani 1 1 d . . . . .
N2 N 0.23952(10) 0.2640(2) 0.3791(4) 0.0392(6) Uani 1 1 d . . . . .
H2A H 0.230237 0.327915 0.336576 0.047 Uiso 1 1 calc R U . . .
N3 N 0.43269(11) 0.3448(2) 0.3239(4) 0.0461(7) Uani 1 1 d . . . . .
N4 N 0.12802(10) 0.5749(2) 0.2944(4) 0.0390(6) Uani 1 1 d . . . . .
H4A H 0.157003 0.534621 0.298257 0.047 Uiso 1 1 calc R U . . .
N5 N 0.24515(15) 0.8787(3) 0.1435(4) 0.0552(8) Uani 1 1 d . . . . .
O1 O 0.20981(10) 0.11911(18) 0.5384(3) 0.0466(5) Uani 1 1 d . . . . .
O2 O 0.03522(10) 0.5612(2) 0.2915(5) 0.0680(8) Uani 1 1 d . . . . .
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'
I I -0.3257 6.8362 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0573
-1 0 1 0.0713
-1 -1 1 0.0627
1 -1 -1 0.0540
-1 1 0 0.0392
1 0 0 0.0120
-1 0 0 0.0194
1 1 0 0.0323
0 1 0 0.0352
0 -1 0 0.0250
0 0 1 0.0696
0 -1 -1 0.0561
0 1 -1 0.0644
0 -1 1 0.0618
-1 1 -1 0.0599
1 0 1 0.0631
-1 -1 -1 0.0570
-1 0 -1 0.0557
1 2 1 0.0404
2 -1 1 0.0511
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
C2 C1 C6 118.2(3) . . ?
N1 C1 C2 123.3(3) . . ?
N1 C1 C6 118.5(3) . . ?
C3 C2 C1 118.8(3) . . ?
C2 C3 C4 118.8(3) . . ?
C3 C4 C5 118.6(3) . . ?
C4 C5 C16 118.7(3) . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 C16 117.9(3) . . ?
N2 C6 C1 114.8(3) . . ?
O1 C6 C1 120.1(3) . . ?
O1 C6 N2 125.1(3) . . ?
C8 C7 C15 120.7(3) . . ?
C8 C7 N2 120.5(3) . . ?
N2 C7 C15 118.7(3) . . ?
C7 C8 C9 119.9(3) . . ?
C10 C9 C8 121.5(3) . . ?
C9 C10 C11 119.8(3) . . ?
C10 C11 C15 120.1(3) . . ?
N3 C11 C10 118.4(3) . . ?
N3 C11 C15 121.6(3) . . ?
N3 C12 C13 123.6(3) . . ?
C14 C13 C12 119.4(3) . . ?
C13 C14 C15 119.5(3) . . ?
C11 C15 C7 118.0(3) . . ?
C14 C15 C7 124.4(3) . . ?
C14 C15 C11 117.7(3) . . ?
N4 C16 C5 114.3(3) . . ?
O2 C16 C5 120.2(3) . . ?
O2 C16 N4 125.5(3) . . ?
C18 C17 C25 120.6(3) . . ?
C18 C17 N4 121.7(3) . . ?
N4 C17 C25 117.6(3) . . ?
C17 C18 C19 119.3(3) . . ?
C20 C19 C18 122.1(3) . . ?
C19 C20 C21 120.2(3) . . ?
C20 C21 C25 119.2(3) . . ?
N5 C21 C20 118.3(3) . . ?
N5 C21 C25 122.5(3) . . ?
N5 C22 C23 124.5(4) . . ?
C24 C23 C22 118.6(4) . . ?
C23 C24 C25 119.4(3) . . ?
C21 C25 C17 118.4(3) . . ?
C24 C25 C17 124.1(3) . . ?
C24 C25 C21 117.4(3) . . ?
I1 Cu1 I1 108.90(2) . 4_566 ?
N3 Cu1 I1 127.38(9) . . ?
N3 Cu1 I1 123.71(9) . 4_566 ?
Cu1 I1 Cu1 101.297(19) . 4_565 ?
C1 N1 C5 117.0(3) . . ?
C6 N2 C7 125.1(3) . . ?
C11 N3 Cu1 120.9(2) . . ?
C12 N3 C11 118.2(3) . . ?
C12 N3 Cu1 120.9(2) . . ?
C16 N4 C17 128.0(3) . . ?
C22 N5 C21 117.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.390(4) . ?
C1 C6 1.507(4) . ?
C1 N1 1.338(4) . ?
C2 C3 1.375(5) . ?
C3 C4 1.381(5) . ?
C4 C5 1.390(4) . ?
C5 C16 1.508(5) . ?
C5 N1 1.338(4) . ?
C6 N2 1.344(4) . ?
C6 O1 1.227(4) . ?
C7 C8 1.365(5) . ?
C7 C15 1.430(4) . ?
C7 N2 1.419(4) . ?
C8 C9 1.409(5) . ?
C9 C10 1.358(5) . ?
C10 C11 1.412(5) . ?
C11 C15 1.421(4) . ?
C11 N3 1.377(4) . ?
C12 C13 1.400(5) . ?
C12 N3 1.317(5) . ?
C13 C14 1.362(5) . ?
C14 C15 1.410(4) . ?
C16 N4 1.346(4) . ?
C16 O2 1.217(4) . ?
C17 C18 1.375(5) . ?
C17 C25 1.426(5) . ?
C17 N4 1.413(4) . ?
C18 C19 1.410(5) . ?
C19 C20 1.341(6) . ?
C20 C21 1.421(5) . ?
C21 C25 1.422(4) . ?
C21 N5 1.361(5) . ?
C22 C23 1.405(5) . ?
C22 N5 1.313(6) . ?
C23 C24 1.364(5) . ?
C24 C25 1.411(5) . ?
Cu1 I1 2.5044(7) . ?
Cu1 I1 2.5320(7) 4_566 ?
Cu1 N3 1.978(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8 O1 0.93 2.38 2.864(5) 112.3 . yes
C18 H18 O2 0.93 2.32 2.897(5) 119.4 . yes
N2 H2A O1 0.86 2.35 2.962(4) 128.9 4_565 yes
N4 H4A N1 0.86 2.26 2.688(4) 110.7 . yes
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
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C6 N2 C7 -171.8(3) . . . . ?
C2 C1 C6 N2 160.5(3) . . . . ?
C2 C1 C6 O1 -19.1(4) . . . . ?
C2 C1 N1 C5 1.1(4) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C3 C4 C5 C16 176.6(3) . . . . ?
C3 C4 C5 N1 -1.7(5) . . . . ?
C4 C5 C16 N4 179.5(3) . . . . ?
C4 C5 C16 O2 -0.9(5) . . . . ?
C4 C5 N1 C1 0.4(5) . . . . ?
C5 C16 N4 C17 -170.5(3) . . . . ?
C6 C1 C2 C3 179.7(3) . . . . ?
C6 C1 N1 C5 -179.9(3) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C7 C15 C11 -0.9(5) . . . . ?
C8 C7 C15 C14 178.9(3) . . . . ?
C8 C7 N2 C6 30.7(5) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
C9 C10 C11 C15 1.3(6) . . . . ?
C9 C10 C11 N3 -178.2(4) . . . . ?
C10 C11 C15 C7 -0.5(5) . . . . ?
C10 C11 C15 C14 179.7(3) . . . . ?
C10 C11 N3 C12 178.6(4) . . . . ?
C10 C11 N3 Cu1 -2.4(4) . . . . ?
C12 C13 C14 C15 -1.4(6) . . . . ?
C13 C12 N3 C11 1.6(6) . . . . ?
C13 C12 N3 Cu1 -177.5(3) . . . . ?
C13 C14 C15 C7 -177.8(3) . . . . ?
C13 C14 C15 C11 1.9(5) . . . . ?
C15 C7 C8 C9 1.5(5) . . . . ?
C15 C7 N2 C6 -151.7(3) . . . . ?
C15 C11 N3 C12 -0.9(5) . . . . ?
C15 C11 N3 Cu1 178.1(2) . . . . ?
C16 C5 N1 C1 -177.9(3) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
C18 C17 C25 C21 3.2(5) . . . . ?
C18 C17 C25 C24 -176.6(3) . . . . ?
C18 C17 N4 C16 17.1(5) . . . . ?
C18 C19 C20 C21 1.6(6) . . . . ?
C19 C20 C21 C25 0.3(5) . . . . ?
C19 C20 C21 N5 -179.9(3) . . . . ?
C20 C21 C25 C17 -2.7(5) . . . . ?
C20 C21 C25 C24 177.1(3) . . . . ?
C20 C21 N5 C22 -179.8(3) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C23 C22 N5 C21 2.7(6) . . . . ?
C23 C24 C25 C17 -177.5(3) . . . . ?
C23 C24 C25 C21 2.7(5) . . . . ?
C25 C17 C18 C19 -1.4(5) . . . . ?
C25 C17 N4 C16 -165.5(3) . . . . ?
C25 C21 N5 C22 0.0(5) . . . . ?
N1 C1 C2 C3 -1.3(5) . . . . ?
N1 C1 C6 N2 -18.6(4) . . . . ?
N1 C1 C6 O1 161.8(3) . . . . ?
N1 C5 C16 N4 -2.1(4) . . . . ?
N1 C5 C16 O2 177.5(3) . . . . ?
N2 C7 C8 C9 179.0(3) . . . . ?
N2 C7 C15 C11 -178.5(3) . . . . ?
N2 C7 C15 C14 1.3(5) . . . . ?
N3 C11 C15 C7 179.0(3) . . . . ?
N3 C11 C15 C14 -0.8(5) . . . . ?
N3 C12 C13 C14 -0.4(6) . . . . ?
N4 C17 C18 C19 176.0(3) . . . . ?
N4 C17 C25 C21 -174.3(3) . . . . ?
N4 C17 C25 C24 5.9(5) . . . . ?
N5 C21 C25 C17 177.6(3) . . . . ?
N5 C21 C25 C24 -2.6(5) . . . . ?
N5 C22 C23 C24 -2.5(6) . . . . ?
O1 C6 N2 C7 7.7(5) . . . . ?
O2 C16 N4 C17 9.9(6) . . . . ?
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
0.9972 0.0025 -0.9987 -0.0699 -0.1959 0.0185
-0.9972 -0.0025 0.9987 0.0699 0.1959 -0.0185
-0.9943 -1.0026 0.9985 0.0739 0.1825 -0.1451
1.0002 -0.9976 -0.9990 -0.0658 -0.2093 -0.1080
-1.0019 0.9990 0.0002 0.0584 0.0055 0.1294
0.9989 0.0011 0.0000 -0.0625 0.0079 -0.0028
-0.9989 -0.0011 -0.0000 0.0625 -0.0079 0.0028
0.9960 1.0012 0.0003 -0.0666 0.0213 0.1237
-0.0030 1.0001 0.0003 -0.0041 0.0134 0.1266
0.0030 -1.0001 -0.0003 0.0041 -0.0134 -0.1266
0.0017 -0.0015 0.9988 0.0074 0.2038 -0.0214
0.0013 -0.9987 -0.9990 -0.0033 -0.2172 -0.1052
-0.0047 1.0016 -0.9985 -0.0114 -0.1904 0.1479
0.0047 -1.0016 0.9985 0.0114 0.1904 -0.1479
-1.0036 1.0005 -0.9986 0.0510 -0.1983 0.1507
1.0006 -0.0004 0.9988 -0.0551 0.2117 -0.0242
-0.9977 -0.9997 -0.9991 0.0592 -0.2251 -0.1024
-1.0006 0.0004 -0.9988 0.0551 -0.2117 0.0242
0.9947 1.9998 0.9993 -0.0633 0.2385 0.2289
2.0025 -0.9994 0.9986 -0.1135 0.2062 -0.1535
