#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:37:00 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715936.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_7715936
loop_
_publ_author_name
'Grasruck, Alexander'
'Schall, Kristina'
'Heinemann, Frank W.'
'Langer, Jens'
'Herrera, Alberto'
'Frieß, Sybille'
'Schmid, Günter'
'Dorta, Romano'
_publ_section_title
;
 Dibenzoazepine hydrazine is a building block for N-alkene hybrid
 ligands: exploratory syntheses of complexes of Cu, Fe, and Li.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8642
_journal_page_last               8656
_journal_paper_doi               10.1039/d4dt00749b
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H34 Cu N4 O2'
_chemical_formula_sum            'C38 H34 Cu N4 O2'
_chemical_formula_weight         642.23
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-07 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.66630(10)
_cell_length_b                   39.1923(5)
_cell_length_c                   15.0354(2)
_cell_measurement_reflns_used    19990
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.5380
_cell_measurement_theta_min      4.4810
_cell_volume                     6285.35(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_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   -114.00 -16.00   1.00    1.60    --  -40.61 -38.00 120.00   98
  2  ω   -104.00 -17.00   1.00    1.60    --  -40.61 -38.00-150.00   87
  3  ω   -110.00 -68.00   1.00    1.60    --  -40.61-147.00 -72.00   42
  4  ω      1.00  60.00   1.00    1.60    --   40.61 -99.00   0.00   59
  5  ω     41.00  95.00   1.00    1.60    --   40.61-125.00-180.00   54
  6  ω     56.00 178.00   1.00    6.00    --  107.07  15.00-180.00  122
  7  ω     97.00 178.00   1.00    6.00    --  107.07  30.00  60.00   81
  8  ω     53.00 123.00   1.00    6.00    --  107.07 -45.00-120.00   70
  9  ω     37.00 110.00   1.00    6.00    --  107.07 -94.00  30.00   73
 10  ω     68.00 109.00   1.00    6.00    --  107.07-125.00 -90.00   41
 11  ω     25.00 105.00   1.00    6.00    --  107.07 -94.00 -60.00   80
 12  ω     46.00 109.00   1.00    6.00    --  107.07-125.00-180.00   63
 13  ω     36.00 129.00   1.00    6.00    --  107.07 -45.00 120.00   93
 14  ω     46.00 106.00   1.00    6.00    --  107.07 -45.00   0.00   60
 15  ω    -43.00 -13.00   1.00    1.60    --  -40.86 -57.00  30.00   30
 16  ω   -114.00 -89.00   1.00    1.60    --  -40.86-147.00 -72.00   25
 17  ω    -61.00  10.00   1.00    1.60    --  -40.86  57.00 -60.00   71
 18  ω    -74.00  24.00   1.00    1.60    --  -40.86  19.00-120.00   98
 19  ω      7.00  32.00   1.00    1.60    --   42.00  86.00  55.24   25
 20  ω      6.00  31.00   1.00    1.60    --   42.00  88.00 173.80   25
 21  ω     11.00  37.00   1.00    1.60    --   46.00  84.00 -53.03   26
 22  ω     17.00  44.00   1.00    1.60    --   50.00  79.00-111.08   27
 23  ω     17.00  42.00   1.00    1.60    --   50.00  80.00 131.13   25
 24  ω     25.00  50.00   1.00    1.60    --   58.00  77.00  -3.98   25
 25  ω     27.00  61.00   1.00    1.60    --   58.00  77.00 -62.64   34
 26  ω     30.00  63.00   1.00    1.60    --   62.00  74.00 121.22   33
 27  ω     35.00  61.00   1.00    1.60    --   62.00  75.00  76.61   26
 28  ω     33.00  60.00   1.00    1.60    --   66.00  77.00 169.04   27
 29  ω     76.00 102.00   1.00    1.60    --   66.00  77.00 169.04   26
 30  ω     34.00  96.00   1.00    1.60    --   66.00  75.00  46.31   62
 31  ω     40.00  66.00   1.00    1.60    --   70.00  76.00-166.72   26
 32  ω     39.00  73.00   1.00    1.60    --   70.00  77.00  12.58   34
 33  ω    105.00 145.00   1.00    6.00    --   74.00  77.00-133.08   40
 34  ω     41.00  72.00   1.00    6.00    --   74.00  77.00-133.08   31
 35  ω     45.00  81.00   1.00    6.00    --   78.00  77.00 -40.14   36
 36  ω    133.00 175.00   1.00    6.00    --  107.07  77.00   0.00   42
 37  ω     74.00 146.00   1.00    6.00    --  107.07  77.00 -30.00   72
 38  ω     76.00 116.00   1.00    6.00    --  107.07  77.00   0.00   40
 39  ω     74.00 101.00   1.00    6.00    --  107.07  77.00  90.00   27
 40  ω    145.00 171.00   1.00    6.00    --  107.07  61.00  90.00   26
 41  ω    135.00 160.00   1.00    6.00    --  107.07  77.00 120.00   25
 42  ω     80.00 107.00   1.00    6.00    --  107.07  61.00  90.00   27
 43  ω     74.00 100.00   1.00    6.00    --  107.07  77.00  30.00   26
 44  ω    153.00 178.00   1.00    6.00    --  107.07  77.00  30.00   25
 45  ω     75.00 101.00   1.00    6.00    --  107.07  77.00 120.00   26
 46  ω     79.00 104.00   1.00    6.00    --  107.07  61.00-120.00   25
 47  ω    113.00 162.00   1.00    6.00    --  107.07  77.00-150.00   49
 48  ω     82.00 108.00   1.00    6.00    --  107.07  61.00-180.00   26
 49  ω     74.00  99.00   1.00    6.00    --  107.07  77.00-150.00   25
 50  ω     78.00 106.00   1.00    6.00    --  107.07  77.00-180.00   28
 51  ω     74.00  99.00   1.00    6.00    --  107.07  77.00  60.00   25
 52  ω     74.00 152.00   1.00    6.00    --  107.07  77.00 -90.00   78
 53  ω    107.00 146.00   1.00    6.00    --  107.07  77.00 -60.00   39
 54  ω     74.00 103.00   1.00    6.00    --  107.07  77.00 -60.00   29
 55  ω    147.00 176.00   1.00    6.00    --  107.07  77.00 150.00   29
 56  ω    135.00 161.00   1.00    6.00    --  107.07  61.00-180.00   26
 57  ω    153.00 178.00   1.00    6.00    --  107.07  77.00-120.00   25
 58  ω     76.00 141.00   1.00    6.00    --  107.07  77.00-120.00   65
 59  ω     74.00  99.00   1.00    6.00    --  107.07  77.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0901786000
_diffrn_orient_matrix_UB_12      0.0261609000
_diffrn_orient_matrix_UB_13      0.0419023000
_diffrn_orient_matrix_UB_21      0.0882053000
_diffrn_orient_matrix_UB_22      -0.0291914000
_diffrn_orient_matrix_UB_23      0.0282451000
_diffrn_orient_matrix_UB_31      0.0703215000
_diffrn_orient_matrix_UB_32      0.0030898000
_diffrn_orient_matrix_UB_33      -0.0891064000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23807
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.634
_diffrn_reflns_theta_min         4.513
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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 brownish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       plate
_exptl_crystal_F_000             2680
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene, n-hexane'
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 1491 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0224
_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)+(0.0281P)²+10.4509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0599
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                3151
_reflns_number_total             3152
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00749b2.cif
_cod_data_source_block           rodo180915a
_cod_depositor_comments
'Adding full bibliography for 7715932--7715940.cif.'
_cod_database_code               7715936
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C H N P Cu O '
_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   0.876
_shelx_estimated_absorpt_t_min   0.714
_reflns_odcompleteness_completeness 99.94
_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:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_olex2_date_sample_data_collection 2021-07-01
_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 1.572
_oxdiff_exptl_absorpt_empirical_full_min 0.751
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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 0.750000 0.750000 0.51399(3) 0.01693(11) Uani 1 2 d S T P . .
O1 O 0.92502(13) 0.74284(4) 0.52060(14) 0.0223(3) Uani 1 1 d . . . . .
N1 N 0.72020(15) 0.69963(4) 0.50500(14) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.59516(15) 0.68649(5) 0.50007(14) 0.0187(4) Uani 1 1 d . . . . .
C1 C 1.1273(2) 0.72064(6) 0.5066(2) 0.0314(5) Uani 1 1 d . . . . .
H1A H 1.148581 0.736944 0.459513 0.047 Uiso 1 1 calc R U . . .
H1B H 1.168928 0.698813 0.494749 0.047 Uiso 1 1 calc R U . . .
H1C H 1.155497 0.729576 0.564089 0.047 Uiso 1 1 calc R U . . .
C2 C 0.98730(18) 0.71540(6) 0.50873(16) 0.0202(4) Uani 1 1 d . . . . .
C3 C 0.9365(2) 0.68339(6) 0.49772(18) 0.0234(5) Uani 1 1 d . . . . .
H3 H 0.993260 0.664907 0.490627 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8067(2) 0.67567(6) 0.49607(15) 0.0200(4) Uani 1 1 d . . . . .
C5 C 0.7694(2) 0.63907(6) 0.4833(2) 0.0328(6) Uani 1 1 d . . . . .
H5A H 0.716563 0.631781 0.533183 0.049 Uiso 1 1 calc R U . . .
H5B H 0.844699 0.624786 0.480901 0.049 Uiso 1 1 calc R U . . .
H5C H 0.722471 0.636741 0.427616 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5325(2) 0.68652(6) 0.58398(16) 0.0197(4) Uani 1 1 d . . . . .
C7 C 0.5901(2) 0.70144(6) 0.65786(17) 0.0250(5) Uani 1 1 d . . . . .
H7 H 0.668641 0.712490 0.650457 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5357(3) 0.70059(7) 0.74193(18) 0.0326(6) Uani 1 1 d . . . . .
H8 H 0.577310 0.710918 0.790879 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4214(2) 0.68479(8) 0.7544(2) 0.0378(7) Uani 1 1 d . . . . .
H9 H 0.381968 0.684767 0.811066 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3663(3) 0.66914(7) 0.6830(2) 0.0346(6) Uani 1 1 d . . . . .
H10 H 0.288340 0.657933 0.691813 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4187(2) 0.66875(6) 0.59748(18) 0.0255(5) Uani 1 1 d . . . . .
C12 C 0.3558(2) 0.64794(6) 0.5309(2) 0.0323(6) Uani 1 1 d . . . . .
H12 H 0.307719 0.629368 0.552890 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3574(2) 0.65171(7) 0.4430(2) 0.0326(6) Uani 1 1 d . . . . .
H13 H 0.309286 0.635663 0.410151 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4235(2) 0.67735(6) 0.39059(18) 0.0255(5) Uani 1 1 d . . . . .
C15 C 0.3753(3) 0.68425(8) 0.3058(2) 0.0354(6) Uani 1 1 d . . . . .
H15 H 0.297690 0.674189 0.289443 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4348(3) 0.70481(9) 0.2454(2) 0.0406(7) Uani 1 1 d . . . . .
H16 H 0.398165 0.709472 0.189139 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5501(3) 0.71866(7) 0.2688(2) 0.0355(6) Uani 1 1 d . . . . .
H17 H 0.594885 0.732222 0.227245 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5999(3) 0.71280(6) 0.35233(16) 0.0262(5) Uani 1 1 d . . . . .
H18 H 0.679089 0.722416 0.366834 0.031 Uiso 1 1 calc R U . . .
C19 C 0.5375(2) 0.69315(6) 0.41611(16) 0.0205(5) 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'
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
5 -15 4 0.1023
1 7 -9 0.1236
-5 -14 5 0.1003
1 15 8 0.1377
5 17 -3 0.1158
-3 -21 -3 0.0874
-1 -17 -7 0.0972
6 -5 5 0.1136
4 2 -8 0.1187
-6 5 -5 0.1145
-3 5 -9 0.1263
0 -3 10 0.1655
0 -25 0 0.0452
-1 25 2 0.0623
1 24 -3 0.0577
4 19 4 0.0911
-5 7 5 0.1103
-5 17 -3 0.0957
-1 25 -1 0.0536
-3 23 2 0.0722
0 25 1 0.0598
0 25 2 0.0613
2 23 2 0.0727
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 O1 173.98(13) 14_665 . ?
O1 Cu1 N1 90.80(6) . . ?
O1 Cu1 N1 90.81(6) 14_665 14_665 ?
O1 Cu1 N1 89.60(6) 14_665 . ?
O1 Cu1 N1 89.60(6) . 14_665 ?
N1 Cu1 N1 172.26(12) 14_665 . ?
C2 O1 Cu1 129.16(14) . . ?
N2 N1 Cu1 120.37(12) . . ?
C4 N1 Cu1 126.54(14) . . ?
C4 N1 N2 112.89(17) . . ?
C6 N2 N1 112.96(19) . . ?
C6 N2 C19 125.40(17) . . ?
C19 N2 N1 112.41(19) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 113.80(19) . . ?
O1 C2 C3 125.44(19) . . ?
C3 C2 C1 120.8(2) . . ?
C2 C3 H3 117.2 . . ?
C2 C3 C4 125.5(2) . . ?
C4 C3 H3 117.2 . . ?
N1 C4 C3 121.9(2) . . ?
N1 C4 C5 120.43(19) . . ?
C3 C4 C5 117.72(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 119.8(2) . . ?
C7 C6 C11 118.0(2) . . ?
C11 C6 N2 121.9(2) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.2(3) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 118.2 . . ?
C9 C10 C11 123.6(2) . . ?
C11 C10 H10 118.2 . . ?
C6 C11 C12 124.9(2) . . ?
C10 C11 C6 117.9(2) . . ?
C10 C11 C12 117.0(2) . . ?
C11 C12 H12 116.0 . . ?
C13 C12 C11 128.0(2) . . ?
C13 C12 H12 116.0 . . ?
C12 C13 H13 115.9 . . ?
C12 C13 C14 128.3(2) . . ?
C14 C13 H13 115.9 . . ?
C15 C14 C13 116.6(2) . . ?
C15 C14 C19 118.5(3) . . ?
C19 C14 C13 124.7(2) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 C14 123.2(3) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.1(3) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.1(3) . . ?
C19 C18 H18 119.0 . . ?
C14 C19 N2 121.9(2) . . ?
C18 C19 N2 120.1(2) . . ?
C18 C19 C14 117.6(2) . . ?
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 1.8903(14) 14_665 ?
Cu1 O1 1.8903(14) . ?
Cu1 N1 2.0041(16) 14_665 ?
Cu1 N1 2.0041(16) . ?
O1 C2 1.277(3) . ?
N1 N2 1.432(2) . ?
N1 C4 1.323(3) . ?
N2 C6 1.428(3) . ?
N2 C19 1.428(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.508(3) . ?
C2 C3 1.376(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(3) . ?
C4 C5 1.501(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.397(4) . ?
C6 C11 1.414(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(4) . ?
C11 C12 1.455(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.330(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.459(4) . ?
C14 C15 1.400(4) . ?
C14 C19 1.418(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(3) . ?
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 O1 C2 C1 171.65(19) . . . . ?
Cu1 O1 C2 C3 -7.8(4) . . . . ?
Cu1 N1 N2 C6 -76.7(2) . . . . ?
Cu1 N1 N2 C19 72.1(2) . . . . ?
Cu1 N1 C4 C3 4.3(3) . . . . ?
Cu1 N1 C4 C5 -175.41(19) . . . . ?
O1 C2 C3 C4 1.2(4) . . . . ?
N1 Cu1 O1 C2 9.1(2) . . . . ?
N1 Cu1 O1 C2 -163.2(2) 14_665 . . . ?
N1 N2 C6 C7 5.8(3) . . . . ?
N1 N2 C6 C11 -167.53(19) . . . . ?
N1 N2 C19 C14 168.45(19) . . . . ?
N1 N2 C19 C18 -4.5(3) . . . . ?
N2 N1 C4 C3 179.1(2) . . . . ?
N2 N1 C4 C5 -0.6(3) . . . . ?
N2 C6 C7 C8 -176.7(2) . . . . ?
N2 C6 C11 C10 177.6(2) . . . . ?
N2 C6 C11 C12 2.3(3) . . . . ?
C1 C2 C3 C4 -178.1(3) . . . . ?
C2 C3 C4 N1 0.3(4) . . . . ?
C2 C3 C4 C5 -180.0(3) . . . . ?
C4 N1 N2 C6 108.2(2) . . . . ?
C4 N1 N2 C19 -103.0(2) . . . . ?
C6 N2 C19 C14 -47.4(3) . . . . ?
C6 N2 C19 C18 139.7(2) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C6 C11 C12 C13 -29.7(4) . . . . ?
C7 C6 C11 C10 4.2(3) . . . . ?
C7 C6 C11 C12 -171.2(2) . . . . ?
C7 C8 C9 C10 2.3(4) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
C9 C10 C11 C6 -2.2(4) . . . . ?
C9 C10 C11 C12 173.5(2) . . . . ?
C10 C11 C12 C13 154.9(3) . . . . ?
C11 C6 C7 C8 -3.1(3) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C12 C13 C14 C15 -156.6(3) . . . . ?
C12 C13 C14 C19 29.4(4) . . . . ?
C13 C14 C15 C16 -172.6(3) . . . . ?
C13 C14 C19 N2 -3.7(3) . . . . ?
C13 C14 C19 C18 169.4(2) . . . . ?
C14 C15 C16 C17 1.8(4) . . . . ?
C15 C14 C19 N2 -177.7(2) . . . . ?
C15 C14 C19 C18 -4.6(3) . . . . ?
C15 C16 C17 C18 -2.6(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 N2 177.2(2) . . . . ?
C17 C18 C19 C14 4.0(4) . . . . ?
C19 N2 C6 C7 -138.2(2) . . . . ?
C19 N2 C6 C11 48.5(3) . . . . ?
C19 C14 C15 C16 1.8(4) . . . . ?
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
4.9921 -15.0005 4.0093 0.2257 0.9915 -0.0526
1.0049 6.9810 -9.0003 -0.1039 -0.3694 0.8942
-5.0045 -13.9664 5.0037 -0.6070 0.1076 -0.8409
1.0018 14.9937 7.9893 0.8174 -0.1237 -0.5951
5.0048 16.9663 -3.0061 0.7692 -0.1387 0.6722
-3.0048 -20.9766 -2.9887 -0.9450 0.2629 -0.0098
-1.0028 -16.9910 -6.9886 -0.8278 0.2101 0.4997
5.9946 -5.0107 5.0038 0.6192 0.8164 -0.0398
4.0020 1.9759 -7.9964 0.0775 0.0695 1.0001
-5.9946 5.0107 -5.0038 -0.6192 -0.8164 0.0398
-2.9943 4.9961 -9.0010 -0.5165 -0.6642 0.6069
-0.0043 -2.9864 9.9982 0.3404 0.3692 -0.9004
-0.0081 -24.9802 0.0139 -0.6537 0.7289 -0.0790
-0.9922 24.9858 1.9849 0.6473 -0.7608 -0.1694
1.0085 23.9743 -3.0118 0.5919 -0.6960 0.4134
4.0035 18.9759 3.9899 1.0246 -0.0881 -0.0154
-4.9977 7.0170 4.9920 -0.0579 -0.5047 -0.7746
-4.9918 17.0001 -3.0107 -0.1316 -1.0216 -0.0302
-0.9912 24.9825 -1.0140 0.5217 -0.8453 0.0978
-2.9922 22.9942 1.9851 0.4149 -0.8791 -0.3163
0.0078 24.9813 0.9857 0.6955 -0.7007 -0.0101
0.0074 24.9825 1.9854 0.7374 -0.6725 -0.0992
2.0061 22.9773 1.9874 0.8653 -0.4377 0.0350
