#------------------------------------------------------------------------------
#$Date: 2022-02-02 01:56:18 +0200 (Wed, 02 Feb 2022) $
#$Revision: 272404 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/94/7709402.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_7709402
loop_
_publ_author_name
'Shekhovtsov, Nikita A.'
'Kokina, Tatyana E.'
'Vinogradova, Katerina A.'
'Panarin, Andrey Y.'
'Rakhmanova, Marianna I.'
'Naumov, Dmitry Y.'
'Pervukhina, Natalya V.'
'Nikolaenkova, Elena B.'
'Krivopalov, Viktor P.'
'Czerwieniec, Rafał'
'Bushuev, Mark B.'
_publ_section_title
;
 Near-infrared emitting copper(i) complexes with a pyrazolylpyrimidine
 ligand: exploring relaxation pathways
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04325K
_journal_year                    2022
_chemical_formula_moiety         'C42 H36 Cu N8, F6 P'
_chemical_formula_sum            'C42 H36 Cu F6 N8 P'
_chemical_formula_weight         861.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-10-09
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2021-07-02 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.076(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2146(2)
_cell_length_b                   18.7121(2)
_cell_length_c                   15.2367(3)
_cell_measurement_reflns_used    19318
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.9020
_cell_measurement_theta_min      3.8710
_cell_volume                     3728.46(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3546
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  25.00   1.00    1.50    --   36.00  95.00  71.95   28
  2  ω   -117.00 -18.00   1.00    1.50    --  -42.26 -37.00  60.00   99
  3  ω    -98.00  -2.00   1.00    1.50    --  -42.26 125.00 120.00   96
  4  ω   -100.00  -4.00   1.00    1.50    --  -42.26 128.00 -47.00   96
  5  ω   -115.00 -14.00   1.00    1.50    --  -42.26 -57.00-180.00  101
  6  ω   -117.00 -18.00   1.00    1.50    --  -42.26 -37.00 -30.00   99
  7  ω   -115.00 -14.00   1.00    1.50    --  -42.26 -57.00 -90.00  101
  8  ω     18.00  45.00   1.00    1.50    --   52.00  82.00 176.02   27
  9  ω     19.00  45.00   1.00    1.50    --   52.00  79.00 -20.54   26
 10  ω     18.00  45.00   1.00    1.50    --   52.00  81.00-100.93   27
 11  ω     18.00  45.00   1.00    1.50    --   52.00  82.00  17.58   27
 12  ω     19.00  45.00   1.00    1.50    --   52.00  79.00  60.71   26
 13  ω     19.00  45.00   1.00    1.50    --   52.00  80.00 156.75   26
 14  ω     32.00 140.00   1.00    1.50    --   64.00  76.00  65.75  108
 15  ω     35.00 144.00   1.00    1.50    --   68.00  77.00-174.07  109
 16  ω     35.00 144.00   1.00    1.50    --   68.00  77.00 124.52  109
 17  ω     36.00 144.00   1.00    1.50    --   68.00  76.00 -45.06  108
 18  ω     36.00 144.00   1.00    1.50    --   68.00  76.00 -82.69  108
 19  ω     40.00 148.00   1.00    1.50    --   72.00  76.00-110.28  108
 20  ω     97.00 148.00   1.00    1.50    --   72.00  77.00  38.13   51
 21  ω     39.00  64.00   1.00    1.50    --   72.00  77.00  -3.82   25
 22  ω    106.00 141.00   1.00    1.50    --   72.00  77.00  88.47   35
 23  ω     83.00 144.00   1.00    1.50    --   72.00  77.00-128.99   61
 24  ω     39.00  75.00   1.00    1.50    --   72.00  77.00  88.47   36
 25  ω     39.00  64.00   1.00    1.50    --   72.00  77.00-128.99   25
 26  ω     41.00  68.00   1.00    1.50    --   72.00  75.00 150.95   27
 27  ω     39.00  65.00   1.00    1.50    --   72.00  77.00  38.13   26
 28  ω     39.00 106.00   1.00    4.00    --  106.55 -94.00 -30.00   67
 29  ω     75.00 152.00   1.00    4.00    --  106.55  77.00-150.00   77
 30  ω     74.00 157.00   1.00    4.00    --  106.55  77.00 -90.00   83
 31  ω     74.00 149.00   1.00    4.00    --  106.55  77.00 -60.00   75
 32  ω     33.00 100.00   1.00    4.00    --  106.55 -94.00-180.00   67
 33  ω     80.00 139.00   1.00    4.00    --  106.55  61.00-150.00   59
 34  ω     40.00  87.00   1.00    4.00    --  106.55 -94.00  30.00   47
 35  ω    110.00 158.00   1.00    4.00    --  106.55  77.00 150.00   48
 36  ω     77.00 112.00   1.00    4.00    --  106.55  61.00  60.00   35
 37  ω     84.00 154.00   1.00    4.00    --  106.55 125.00   0.00   70
 38  ω     74.00 100.00   1.00    4.00    --  106.55  77.00   0.00   26
 39  ω     78.00 105.00   1.00    4.00    --  106.55  61.00-180.00   27
 40  ω     48.00  76.00   1.00    4.00    --  106.55 -45.00  90.00   28
 41  ω     74.00 144.00   1.00    4.00    --  106.55  77.00  60.00   70
 42  ω     42.00  77.00   1.00    4.00    --  106.55 -45.00 -60.00   35
 43  ω    106.00 151.00   1.00    4.00    --  106.55  77.00   0.00   45
 44  ω     74.00  99.00   1.00    4.00    --  106.55  77.00 150.00   25
 45  ω     74.00 149.00   1.00    4.00    --  106.55  77.00 120.00   75
 46  ω    108.00 141.00   1.00    4.00    --  106.55  77.00-180.00   33
 47  ω     44.00  73.00   1.00    4.00    --  106.55 -45.00 150.00   29
 48  ω     74.00 153.00   1.00    4.00    --  106.55  77.00 -30.00   79
 49  ω     75.00 101.00   1.00    4.00    --  106.55  77.00-180.00   26
 50  ω     35.00  66.00   1.00    4.00    --  106.55 -45.00   0.00   31
 51  ω     42.00 115.00   1.00    4.00    --  106.55-125.00 120.00   73
 52  ω     32.00 100.00   1.00    4.00    --  106.55 -94.00 120.00   68
 53  ω     74.00 151.00   1.00    4.00    --  106.55  77.00-120.00   77
 54  ω     74.00 158.00   1.00    4.00    --  106.55  77.00  90.00   84
 55  ω     24.00  75.00   1.00    4.00    --  106.55 -94.00 -60.00   51
 56  ω     77.00 104.00   1.00    4.00    --  106.55  61.00  30.00   27
 57  ω     33.00 120.00   1.00    4.00    --  106.55-125.00 -60.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0307285000
_diffrn_orient_matrix_UB_12      0.0792671000
_diffrn_orient_matrix_UB_13      0.0184675000
_diffrn_orient_matrix_UB_21      -0.0716464000
_diffrn_orient_matrix_UB_22      0.0088057000
_diffrn_orient_matrix_UB_23      0.0533319000
_diffrn_orient_matrix_UB_31      0.0882335000
_diffrn_orient_matrix_UB_32      -0.0204950000
_diffrn_orient_matrix_UB_33      0.0943366000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38559
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.012
_diffrn_reflns_theta_min         3.940
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.153
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0296
_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)+(0.0408P)²+4.5681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3553
_reflns_number_total             3768
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04325k2.cif
_cod_data_source_block           r081
_cod_original_cell_volume        3728.43(12)
_cod_database_code               7709402
_shelx_shelxl_version_number     2016/6
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C15(H15), C2(H2), C13(H13), C14(H14), C17(H17), C12(H12),
 C21(H21), C18(H18), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C)
;
_olex2_date_sample_data_collection 2018-10-08
_olex2_date_sample_submission    2018-10-05
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems CryoStream 700'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_original_sample_id KT-11
_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 3.303
_oxdiff_exptl_absorpt_empirical_full_min 0.515
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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 0.250000 0.25985(2) 0.500000 0.01756(10) Uani 1 2 d S T P . .
P1 P 0.250000 0.69392(3) 0.500000 0.02322(13) Uani 1 2 d S T P . .
F2 F 0.31744(8) 0.75376(6) 0.57161(8) 0.0378(3) Uani 1 1 d . . . . .
F3 F 0.32684(9) 0.69426(6) 0.44676(9) 0.0449(3) Uani 1 1 d . . . . .
N3 N 0.16304(9) 0.27484(6) 0.29857(8) 0.0154(2) Uani 1 1 d . . . . .
N4 N 0.17155(9) 0.22761(6) 0.37047(8) 0.0166(2) Uani 1 1 d . . . . .
F1 F 0.31751(10) 0.63338(6) 0.57085(10) 0.0527(3) Uani 1 1 d . . . . .
N1 N 0.19328(9) 0.38943(6) 0.25785(8) 0.0171(2) Uani 1 1 d . . . . .
N2 N 0.28572(9) 0.34287(6) 0.41455(8) 0.0153(2) Uani 1 1 d . . . . .
C9 C 0.33502(11) 0.40593(8) 0.44121(10) 0.0170(3) Uani 1 1 d . . . . .
C3 C 0.10754(11) 0.17429(8) 0.32897(10) 0.0189(3) Uani 1 1 d . . . . .
C8 C 0.31335(11) 0.46288(8) 0.37740(11) 0.0193(3) Uani 1 1 d . . . . .
H8 H 0.346876 0.506425 0.395795 0.023 Uiso 1 1 calc R . . . .
C16 C 0.20882(11) 0.51043(8) 0.21306(11) 0.0197(3) Uani 1 1 d . . . . .
C6 C 0.21796(10) 0.33965(7) 0.32430(10) 0.0151(3) Uani 1 1 d . . . . .
C11 C 0.41849(12) 0.47619(8) 0.59031(11) 0.0221(3) Uani 1 1 d . . . . .
H11 H 0.380956 0.515933 0.559093 0.027 Uiso 1 1 calc R . . . .
C10 C 0.40943(11) 0.41197(8) 0.54110(10) 0.0179(3) Uani 1 1 d . . . . .
C15 C 0.46860(11) 0.35327(8) 0.58823(11) 0.0202(3) Uani 1 1 d . . . . .
H15 H 0.463768 0.310513 0.555622 0.024 Uiso 1 1 calc R . . . .
C1 C 0.09198(11) 0.25145(8) 0.21253(10) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.05689(11) 0.18748(8) 0.23059(10) 0.0199(3) Uani 1 1 d . . . . .
H2 H 0.008631 0.158159 0.186241 0.024 Uiso 1 1 calc R . . . .
C13 C 0.54096(12) 0.42208(9) 0.73231(11) 0.0257(3) Uani 1 1 d . . . . .
H13 H 0.584011 0.425302 0.796476 0.031 Uiso 1 1 calc R . . . .
C5 C 0.06143(11) 0.29017(8) 0.12006(10) 0.0201(3) Uani 1 1 d . . . . .
H5A H 0.033304 0.335875 0.125127 0.030 Uiso 1 1 calc GR . . . .
H5B H 0.011014 0.262724 0.070614 0.030 Uiso 1 1 calc GR . . . .
H5C H 0.120294 0.296848 0.104834 0.030 Uiso 1 1 calc GR . . . .
C14 C 0.53442(11) 0.35854(9) 0.68333(11) 0.0238(3) Uani 1 1 d . . . . .
H14 H 0.574132 0.319534 0.714257 0.029 Uiso 1 1 calc R . . . .
C7 C 0.24032(11) 0.45295(8) 0.28552(10) 0.0178(3) Uani 1 1 d . . . . .
C17 C 0.21970(12) 0.58223(8) 0.23995(12) 0.0244(3) Uani 1 1 d . . . . .
H17 H 0.245055 0.594582 0.304191 0.029 Uiso 1 1 calc R . . . .
C4 C 0.09860(13) 0.11255(8) 0.38694(11) 0.0260(3) Uani 1 1 d . . . . .
H4A H 0.129542 0.071159 0.372175 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.027706 0.103069 0.372501 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.132789 0.123643 0.453511 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.48354(13) 0.48075(9) 0.68588(12) 0.0258(3) Uani 1 1 d . . . . .
H12 H 0.488596 0.523351 0.718861 0.031 Uiso 1 1 calc R . . . .
C21 C 0.16753(13) 0.49302(9) 0.11648(11) 0.0277(3) Uani 1 1 d . . . . .
H21 H 0.157481 0.445375 0.097738 0.033 Uiso 1 1 calc R . . . .
C18 C 0.19257(13) 0.63526(9) 0.17054(13) 0.0297(4) Uani 1 1 d . . . . .
H18 H 0.199725 0.683076 0.188643 0.036 Uiso 1 1 calc R . . . .
C19 C 0.15512(13) 0.61758(9) 0.07500(13) 0.0312(4) Uani 1 1 d . . . . .
H19 H 0.139236 0.653269 0.028958 0.037 Uiso 1 1 calc R . . . .
C20 C 0.14137(15) 0.54664(10) 0.04817(13) 0.0345(4) Uani 1 1 d . . . . .
H20 H 0.114339 0.534683 -0.016225 0.041 Uiso 1 1 calc R . . . .
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'
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
-7 5 -1 0.0751
8 -5 0 0.0804
-3 1 10 0.1052
7 -4 -9 0.0962
-1 1 -9 0.1203
-1 -4 9 0.0914
4 4 -9 0.1019
-7 1 -2 0.0784
-9 -3 6 0.0744
9 0 0 0.0812
9 3 -6 0.0840
0 9 -6 0.0898
7 8 0 0.0689
2 7 6 0.0924
-2 12 0 0.0756
-6 9 4 0.0706
-7 -1 9 0.0804
-7 -8 3 0.0653
0 -7 7 0.0728
3 -7 6 0.0786
-2 -12 2 0.0788
-5 -8 -3 0.0928
1 -8 -7 0.1071
4 -11 -3 0.0843
9 -4 -6 0.0851
8 1 -8 0.0836
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N4 143.83(7) . 2_556 ?
N4 Cu1 N2 78.04(5) . . ?
N4 Cu1 N2 130.06(5) 2_556 . ?
N4 Cu1 N2 130.06(5) . 2_556 ?
N4 Cu1 N2 78.04(5) 2_556 2_556 ?
N2 Cu1 N2 90.68(6) 2_556 . ?
F2 P1 F2 90.81(9) . 2_556 ?
F2 P1 F3 89.85(6) . . ?
F2 P1 F3 89.83(6) . 2_556 ?
F2 P1 F3 89.83(6) 2_556 . ?
F2 P1 F3 89.85(6) 2_556 2_556 ?
F2 P1 F1 179.38(7) 2_556 . ?
F2 P1 F1 89.70(7) 2_556 2_556 ?
F2 P1 F1 179.38(7) . 2_556 ?
F2 P1 F1 89.70(7) . . ?
F3 P1 F3 179.54(9) . 2_556 ?
F3 P1 F1 89.82(7) 2_556 2_556 ?
F3 P1 F1 90.51(7) 2_556 . ?
F3 P1 F1 89.82(7) . . ?
F3 P1 F1 90.51(7) . 2_556 ?
F1 P1 F1 89.80(11) . 2_556 ?
N4 N3 C6 117.66(11) . . ?
N4 N3 C1 110.92(11) . . ?
C1 N3 C6 131.10(12) . . ?
N3 N4 Cu1 116.47(9) . . ?
C3 N4 Cu1 136.74(10) . . ?
C3 N4 N3 105.84(11) . . ?
C6 N1 C7 115.65(12) . . ?
C9 N2 Cu1 130.44(9) . . ?
C6 N2 Cu1 109.60(9) . . ?
C6 N2 C9 115.37(12) . . ?
N2 C9 C8 120.77(13) . . ?
N2 C9 C10 116.98(12) . . ?
C8 C9 C10 122.22(13) . . ?
N4 C3 C2 110.10(13) . . ?
N4 C3 C4 120.06(13) . . ?
C2 C3 C4 129.84(13) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 C9 118.30(13) . . ?
C7 C8 H8 120.9 . . ?
C17 C16 C7 120.97(14) . . ?
C21 C16 C7 119.83(14) . . ?
C21 C16 C17 119.20(14) . . ?
N1 C6 N3 116.23(12) . . ?
N1 C6 N2 128.79(13) . . ?
N2 C6 N3 114.94(12) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 119.98(15) . . ?
C11 C10 C9 119.80(14) . . ?
C11 C10 C15 119.36(14) . . ?
C15 C10 C9 120.80(13) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.29(14) . . ?
C14 C15 H15 119.9 . . ?
N3 C1 C5 125.42(13) . . ?
C2 C1 N3 106.06(13) . . ?
C2 C1 C5 128.52(13) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 C3 107.07(13) . . ?
C1 C2 H2 126.5 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.17(14) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 C14 C13 119.91(15) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N1 C7 C8 121.06(13) . . ?
N1 C7 C16 116.09(13) . . ?
C8 C7 C16 122.84(13) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.88(15) . . ?
C18 C17 H17 120.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.26(15) . . ?
C13 C12 H12 119.9 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.11(16) . . ?
C20 C21 H21 119.9 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.58(16) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.63(15) . . ?
C20 C19 H19 120.2 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.54(16) . . ?
C19 C20 H20 119.7 . . ?
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 N4 1.9435(12) . ?
Cu1 N4 1.9436(12) 2_556 ?
Cu1 N2 2.2099(12) 2_556 ?
Cu1 N2 2.2100(12) . ?
P1 F2 1.5948(11) . ?
P1 F2 1.5949(11) 2_556 ?
P1 F3 1.5955(10) 2_556 ?
P1 F3 1.5955(10) . ?
P1 F1 1.5992(12) . ?
P1 F1 1.5992(12) 2_556 ?
N3 N4 1.3756(16) . ?
N3 C6 1.4120(18) . ?
N3 C1 1.3756(18) . ?
N4 C3 1.3312(19) . ?
N1 C6 1.3181(18) . ?
N1 C7 1.3477(19) . ?
N2 C9 1.3511(18) . ?
N2 C6 1.3357(18) . ?
C9 C8 1.393(2) . ?
C9 C10 1.479(2) . ?
C3 C2 1.407(2) . ?
C3 C4 1.490(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.390(2) . ?
C16 C7 1.480(2) . ?
C16 C17 1.395(2) . ?
C16 C21 1.392(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.396(2) . ?
C11 C12 1.388(2) . ?
C10 C15 1.399(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.386(2) . ?
C1 C2 1.366(2) . ?
C1 C5 1.490(2) . ?
C2 H2 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.387(2) . ?
C13 C12 1.385(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C14 H14 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.390(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C12 H12 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.387(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9300 . ?
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
-7.0000 5.0000 -1.0000 0.1628 0.4922 -0.8144
8.0000 -5.0000 0.0000 -0.1505 -0.6172 0.8083
-3.0000 1.0000 10.0000 0.1718 0.7571 0.6582
7.0000 -4.0000 -9.0000 -0.2682 -1.0167 -0.1494
-1.0000 1.0000 -9.0000 -0.1177 -0.3995 -0.9578
-1.0000 -4.0000 9.0000 -0.1816 0.5164 0.8428
4.0000 4.0000 -9.0000 0.2738 -0.7313 -0.5781
-7.0000 1.0000 -2.0000 -0.1728 0.4037 -0.8268
-9.0000 -3.0000 6.0000 -0.4036 0.9384 -0.1666
9.0000 0.0000 0.0000 0.2766 -0.6448 0.7941
9.0000 3.0000 -6.0000 0.4036 -0.9384 0.1666
-0.0000 9.0000 -6.0000 0.6026 -0.2407 -0.7505
7.0000 8.0000 0.0000 0.8492 -0.4311 0.4537
2.0000 7.0000 6.0000 0.7271 0.2383 0.5990
-2.0000 12.0000 -0.0000 0.8897 0.2490 -0.4224
-6.0000 9.0000 4.0000 0.6029 0.7225 -0.3365
-7.0000 -1.0000 9.0000 -0.1282 0.9727 0.2519
-7.0000 -8.0000 3.0000 -0.7938 0.5911 -0.1707
0.0000 -7.0000 7.0000 -0.4256 0.3117 0.8038
3.0000 -7.0000 6.0000 -0.3519 0.0434 0.9742
-2.0000 -12.0000 2.0000 -0.9757 0.1443 0.2581
-5.0000 -8.0000 -3.0000 -0.8432 0.1278 -0.5602
1.0000 -8.0000 -7.0000 -0.7327 -0.5154 -0.4082
4.0000 -11.0000 -3.0000 -0.8044 -0.5434 0.2954
9.0000 -4.0000 -6.0000 -0.1513 -1.0000 0.3101
8.0000 1.0000 -8.0000 0.1774 -0.9910 -0.0693
