#------------------------------------------------------------------------------
#$Date: 2022-05-05 22:47:08 +0200 (jue 05 de may de 2022) $
#$Revision: 275032 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/13/7061347.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_7061347
loop_
_publ_author_name
'Podjed, Nina'
'Modec, Barbara'
'Clérac, Rodolphe'
'Rouzières, Mathieu'
'Alcaide, María M.'
'López-Serrano, Joaquín'
_publ_section_title
;
 Structural diversity and magnetic properties of copper(ii) quinaldinate
 compounds with amino alcohols
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6899
_journal_page_last               6920
_journal_paper_doi               10.1039/D2NJ00296E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C9 H27 Cu N3 O3, 2(C10 H6 N O2)'
_chemical_formula_sum            'C29 H39 Cu N5 O7'
_chemical_formula_weight         633.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-17 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                106.796(5)
_cell_angle_beta                 94.775(4)
_cell_angle_gamma                110.018(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3197(4)
_cell_length_b                   12.5306(7)
_cell_length_c                   14.6852(7)
_cell_measurement_reflns_used    4137
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.5600
_cell_measurement_theta_min      3.9640
_cell_volume                     1510.65(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  -8.00   1.00   12.25    --  -41.76 125.00 -90.00   77
  2  ω   -107.00 -21.00   1.00   12.25    --  -41.76 -37.00   0.00   86
  3  ω    -66.00  33.00   1.00   12.25    --  -41.76  37.00-180.00   99
  4  ω     26.00 106.00   1.00   12.25    --   41.76  37.00 -90.00   80
  5  ω     58.00  93.00   1.00   12.25    --   41.76-125.00-180.00   35
  6  ω    138.00 176.00   1.00   48.00    --  109.50  61.00  60.00   38
  7  ω     83.00 120.00   1.00   48.00    --  109.50  61.00  60.00   37
  8  ω     41.00 137.00   1.00   48.00    --  109.50 -61.00 -90.00   96
  9  ω     49.00 118.00   1.00   48.00    --  109.50-125.00 120.00   69
 10  ω    110.00 165.00   1.00   48.00    --  109.50 125.00 -30.00   55
 11  ω     42.00  76.00   1.00   48.00    --  109.50 -94.00 -90.00   34
 12  ω     80.00 109.00   1.00   48.00    --  109.50 -94.00 -90.00   29
 13  ω     92.00 172.00   1.00   48.00    --  109.50  45.00 -30.00   80
 14  ω     89.00 117.00   1.00   48.00    --  109.50  45.00 150.00   28
 15  ω    110.00 153.00   1.00   48.00    --  109.50 -15.00 -60.00   43
 16  ω     42.00 117.00   1.00   48.00    --  109.50-125.00-150.00   75
 17  ω     34.00  86.00   1.00   48.00    --  109.50 -15.00 -60.00   52
 18  ω     77.00 108.00   1.00   48.00    --  109.50 -94.00-150.00   31
 19  ω     99.00 171.00   1.00   48.00    --  109.50 125.00-120.00   72
 20  ω     78.00 105.00   1.00   48.00    --  109.50 -94.00   0.00   27
 21  ω     95.00 149.00   1.00   48.00    --  109.50 125.00   0.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0373019000
_diffrn_orient_matrix_UB_12      -0.1032570000
_diffrn_orient_matrix_UB_13      0.0422999000
_diffrn_orient_matrix_UB_21      -0.0602830000
_diffrn_orient_matrix_UB_22      -0.0931812000
_diffrn_orient_matrix_UB_23      -0.1035341000
_diffrn_orient_matrix_UB_31      0.1650751000
_diffrn_orient_matrix_UB_32      0.0007703000
_diffrn_orient_matrix_UB_33      -0.0035879000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11079
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.220
_diffrn_reflns_theta_min         3.210
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       needle
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0452
_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)+(0.0650P)²+0.3434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4803
_reflns_number_total             6067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00296e2.cif
_cod_data_source_block           5e
_cod_depositor_comments
'Adding full bibliography for 7061330--7061353.cif.'
_cod_original_cell_volume        1510.64(14)
_cod_database_code               7061347
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.667
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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. Uiso/Uaniso restraints and constraints
Uanis(C22A) = Uanis(C23A) = Uanis(C23) = Uanis(C22)
3. Others
 Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=FVAR(1)
 Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=1-FVAR(2)
 Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C22(H22), C32(H32), C22A(H22A), C32A(H32A)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C21(H21A,H21B), C21(H21C,H21D), C31(H31A,H31B), C31A(H31C,H31D)
4.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C51(H51),
 C52(H52), C53(H53), C54(H54), C56(H56), C57(H57)
4.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C33(H33A,H33B,H33C), C23A(H23D,H23E,
 H23F), C33A(H33D,H33E,H33F)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.845
_oxdiff_exptl_absorpt_empirical_full_min 0.541
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65806(4) 0.28143(3) 0.50258(3) 0.02806(11) Uani 1 1 d . . . . .
O1 O 0.7632(2) 0.14563(18) 0.40843(14) 0.0351(4) Uani 1 1 d . . . . .
H1 H 0.801(4) 0.173(3) 0.374(2) 0.029(8) Uiso 1 1 d . . . . .
O2 O 0.5817(2) 0.39448(17) 0.63652(15) 0.0389(4) Uani 1 1 d . . . . .
H2 H 0.652(5) 0.455(4) 0.670(3) 0.065(12) Uiso 1 1 d . . . . .
O3 O 0.4882(2) 0.26036(19) 0.39690(16) 0.0445(5) Uani 1 1 d . . . . .
H3 H 0.418(5) 0.190(4) 0.361(3) 0.075(13) Uiso 1 1 d . . . . .
O4 O 0.3135(2) -0.05236(18) 0.35943(14) 0.0423(4) Uani 1 1 d . . . . .
O5 O 0.8457(2) 0.5740(2) 0.74745(16) 0.0539(6) Uani 1 1 d . . . . .
O44 O 0.2703(2) 0.06753(18) 0.28328(16) 0.0445(5) Uani 1 1 d . . . . .
O55 O 0.9804(2) 0.6190(2) 0.63658(16) 0.0564(6) Uani 1 1 d . . . . .
N1 N 0.8495(2) 0.3079(2) 0.59982(16) 0.0316(4) Uani 1 1 d . . . . .
H1A H 0.888(4) 0.379(4) 0.631(3) 0.050(10) Uiso 1 1 d . . . . .
H1B H 0.824(3) 0.267(3) 0.638(2) 0.028(7) Uiso 1 1 d . . . . .
N2 N 0.5108(3) 0.14921(19) 0.53912(17) 0.0326(4) Uani 1 1 d . . . . .
H2A H 0.451(4) 0.092(3) 0.484(3) 0.037(8) Uiso 1 1 d . . . . .
H2B H 0.562(3) 0.123(3) 0.566(2) 0.029(7) Uiso 1 1 d . . . . .
N3 N 0.7764(2) 0.4215(2) 0.46333(18) 0.0354(5) Uani 1 1 d . . . . .
H3A H 0.834(4) 0.485(4) 0.516(3) 0.052(10) Uiso 1 1 d . . . . .
H3B H 0.840(4) 0.400(3) 0.432(3) 0.052(10) Uiso 1 1 d . . . . .
N4 N 0.0938(2) -0.24647(19) 0.21165(15) 0.0314(4) Uani 1 1 d . . . . .
N5 N 1.1776(2) 0.83257(18) 0.77309(15) 0.0288(4) Uani 1 1 d . . . . .
C11 C 0.9643(3) 0.2679(2) 0.5519(2) 0.0359(5) Uani 1 1 d . . . . .
H11A H 1.039204 0.264425 0.599817 0.043 Uiso 1 1 calc R . . . .
H11B H 1.020470 0.325577 0.522534 0.043 Uiso 1 1 calc R . . . .
C12 C 0.8837(3) 0.1453(2) 0.4750(2) 0.0360(5) Uani 1 1 d . . . . .
H12 H 0.834696 0.087872 0.507329 0.043 Uiso 1 1 calc R . . . .
C13 C 0.9991(4) 0.1028(3) 0.4219(2) 0.0504(7) Uani 1 1 d . . . . .
H13A H 0.943205 0.026656 0.371113 0.076 Uiso 1 1 calc GR . . . .
H13B H 1.071049 0.093849 0.466923 0.076 Uiso 1 1 calc GR . . . .
H13C H 1.055314 0.161330 0.394204 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.4172(3) 0.1924(3) 0.6054(2) 0.0458(7) Uani 1 1 d . . . . .
H21A H 0.365095 0.131089 0.632696 0.055 Uiso 0.892(5) 1 calc R . P A 1
H21B H 0.338050 0.207485 0.569839 0.055 Uiso 0.892(5) 1 calc R . P A 1
H21C H 0.409331 0.151268 0.652637 0.055 Uiso 0.108(5) 1 calc R . P A 2
H21D H 0.312768 0.163832 0.567495 0.055 Uiso 0.108(5) 1 calc R . P A 2
C40 C -0.0299(3) -0.3413(2) 0.14539(19) 0.0323(5) Uani 1 1 d . . . . .
C41 C -0.0362(3) -0.4598(3) 0.1289(2) 0.0416(6) Uani 1 1 d . . . . .
H41 H 0.041212 -0.472722 0.163127 0.050 Uiso 1 1 calc R . . . .
C42 C -0.1565(3) -0.5555(3) 0.0623(3) 0.0493(7) Uani 1 1 d . . . . .
H42 H -0.160455 -0.633372 0.051798 0.059 Uiso 1 1 calc R . . . .
C43 C -0.2743(4) -0.5380(3) 0.0096(3) 0.0510(7) Uani 1 1 d . . . . .
H43 H -0.354868 -0.604203 -0.035511 0.061 Uiso 1 1 calc R . . . .
C44 C -0.2716(3) -0.4248(3) 0.0240(2) 0.0433(6) Uani 1 1 d . . . . .
H44 H -0.349737 -0.413924 -0.011346 0.052 Uiso 1 1 calc R . . . .
C45 C -0.1492(3) -0.3237(2) 0.09320(19) 0.0337(5) Uani 1 1 d . . . . .
C46 C -0.1412(3) -0.2044(2) 0.1131(2) 0.0350(5) Uani 1 1 d . . . . .
H46 H -0.219935 -0.189558 0.082199 0.042 Uiso 1 1 calc R . . . .
C47 C -0.0171(3) -0.1109(2) 0.17804(19) 0.0314(5) Uani 1 1 d . . . . .
H47 H -0.009172 -0.031731 0.190997 0.038 Uiso 1 1 calc R . . . .
C48 C 0.0992(2) -0.1363(2) 0.22531(17) 0.0286(5) Uani 1 1 d . . . . .
C49 C 0.2402(3) -0.0324(2) 0.29599(18) 0.0319(5) Uani 1 1 d . . . . .
C50 C 1.2789(3) 0.9371(2) 0.84375(18) 0.0279(4) Uani 1 1 d . . . . .
C51 C 1.4123(3) 1.0120(2) 0.8196(2) 0.0342(5) Uani 1 1 d . . . . .
H51 H 1.428274 0.991526 0.756252 0.041 Uiso 1 1 calc R . . . .
C52 C 1.5171(3) 1.1141(2) 0.8896(2) 0.0388(6) Uani 1 1 d . . . . .
H52 H 1.604577 1.162543 0.873564 0.047 Uiso 1 1 calc R . . . .
C53 C 1.4945(3) 1.1470(2) 0.9858(2) 0.0400(6) Uani 1 1 d . . . . .
H53 H 1.567337 1.216588 1.032633 0.048 Uiso 1 1 calc R . . . .
C54 C 1.3666(3) 1.0776(2) 1.01097(19) 0.0379(6) Uani 1 1 d . . . . .
H54 H 1.352280 1.100279 1.074607 0.045 Uiso 1 1 calc R . . . .
C55 C 1.2556(3) 0.9712(2) 0.94013(18) 0.0314(5) Uani 1 1 d . . . . .
C56 C 1.1213(3) 0.8953(3) 0.96178(19) 0.0394(6) Uani 1 1 d . . . . .
H56 H 1.100237 0.916374 1.023822 0.047 Uiso 1 1 calc R . . . .
C57 C 1.0231(3) 0.7913(3) 0.8915(2) 0.0391(6) Uani 1 1 d . . . . .
H57 H 0.935157 0.740132 0.905237 0.047 Uiso 1 1 calc R . . . .
C58 C 1.0564(3) 0.7618(2) 0.79709(18) 0.0296(5) Uani 1 1 d . . . . .
C59 C 0.9518(3) 0.6421(2) 0.7197(2) 0.0368(5) Uani 1 1 d . . . . .
C22 C 0.5217(4) 0.3078(3) 0.6866(3) 0.0404(6) Uani 0.892(5) 1 d . . P A 1
H22 H 0.607884 0.295236 0.718866 0.049 Uiso 0.892(5) 1 calc R . P A 1
C23 C 0.4315(4) 0.3508(3) 0.7596(2) 0.0404(6) Uani 0.892(5) 1 d . . P A 1
H23A H 0.498002 0.427821 0.806167 0.061 Uiso 0.892(5) 1 calc GR . P A 1
H23B H 0.395046 0.293556 0.792362 0.061 Uiso 0.892(5) 1 calc GR . P A 1
H23C H 0.343991 0.358438 0.726732 0.061 Uiso 0.892(5) 1 calc GR . P A 1
C31 C 0.6772(6) 0.4374(4) 0.3914(4) 0.0386(11) Uani 0.648(8) 1 d . . P B 1
H31A H 0.740530 0.478608 0.353301 0.046 Uiso 0.648(8) 1 calc R . P B 1
H31B H 0.623718 0.487039 0.423657 0.046 Uiso 0.648(8) 1 calc R . P B 1
C32 C 0.5588(5) 0.3165(4) 0.3251(4) 0.0343(11) Uani 0.648(8) 1 d . . P B 1
H32 H 0.610336 0.268690 0.286285 0.041 Uiso 0.648(8) 1 calc R . P B 1
C33 C 0.4329(7) 0.3266(4) 0.2607(4) 0.0541(15) Uani 0.648(8) 1 d . . P B 1
H33A H 0.358401 0.247309 0.222990 0.081 Uiso 0.648(8) 1 calc GR . P B 1
H33B H 0.478681 0.367629 0.217883 0.081 Uiso 0.648(8) 1 calc GR . P B 1
H33C H 0.381455 0.371372 0.300049 0.081 Uiso 0.648(8) 1 calc GR . P B 1
C22A C 0.464(3) 0.329(3) 0.663(2) 0.0404(6) Uani 0.108(5) 1 d . . P A 2
H22A H 0.378266 0.356639 0.670445 0.049 Uiso 0.108(5) 1 calc R . P A 2
C23A C 0.542(3) 0.320(2) 0.754(2) 0.0404(6) Uani 0.108(5) 1 d . . P A 2
H23D H 0.620865 0.287720 0.739125 0.061 Uiso 0.108(5) 1 calc GR . P A 2
H23E H 0.465877 0.267312 0.778493 0.061 Uiso 0.108(5) 1 calc GR . P A 2
H23F H 0.589953 0.398546 0.803009 0.061 Uiso 0.108(5) 1 calc GR . P A 2
C31A C 0.6462(9) 0.4697(7) 0.4344(7) 0.0307(18) Uani 0.352(8) 1 d . . P B 2
H31C H 0.611490 0.505816 0.491634 0.037 Uiso 0.352(8) 1 calc R . P B 2
H31D H 0.687803 0.529788 0.403938 0.037 Uiso 0.352(8) 1 calc R . P B 2
C32A C 0.5141(9) 0.3619(7) 0.3650(6) 0.036(2) Uani 0.352(8) 1 d . . P B 2
H32A H 0.419203 0.378720 0.358617 0.043 Uiso 0.352(8) 1 calc R . P B 2
C33A C 0.5530(12) 0.3187(8) 0.2677(8) 0.049(3) Uani 0.352(8) 1 d . . P B 2
H33D H 0.642562 0.298216 0.275171 0.074 Uiso 0.352(8) 1 calc GR . P B 2
H33E H 0.575464 0.381417 0.239598 0.074 Uiso 0.352(8) 1 calc GR . P B 2
H33F H 0.466042 0.248724 0.225979 0.074 Uiso 0.352(8) 1 calc GR . P B 2
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_
_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
O2 Cu1 O1 161.13(7) . . ?
O3 Cu1 O1 98.48(8) . . ?
O3 Cu1 O2 97.71(9) . . ?
O3 Cu1 N1 173.20(9) . . ?
N1 Cu1 O1 77.60(8) . . ?
N1 Cu1 O2 87.15(8) . . ?
N2 Cu1 O1 91.33(8) . . ?
N2 Cu1 O2 78.81(8) . . ?
N2 Cu1 O3 90.75(9) . . ?
N2 Cu1 N1 94.87(10) . . ?
N3 Cu1 O1 95.54(9) . . ?
N3 Cu1 O2 96.21(9) . . ?
N3 Cu1 O3 82.20(9) . . ?
N3 Cu1 N1 92.59(9) . . ?
N3 Cu1 N2 170.80(10) . . ?
C12 O1 Cu1 105.88(14) . . ?
C22 O2 Cu1 102.61(16) . . ?
C22A O2 Cu1 113.4(12) . . ?
C32 O3 Cu1 109.9(2) . . ?
C32A O3 Cu1 115.1(3) . . ?
C11 N1 Cu1 112.75(16) . . ?
C21 N2 Cu1 112.31(17) . . ?
C31 N3 Cu1 111.1(2) . . ?
C31A N3 Cu1 103.8(3) . . ?
C48 N4 C40 117.8(2) . . ?
C58 N5 C50 118.5(2) . . ?
N1 C11 C12 110.4(2) . . ?
O1 C12 C11 110.5(2) . . ?
O1 C12 C13 111.1(2) . . ?
C11 C12 C13 111.7(2) . . ?
N2 C21 C22 109.9(2) . . ?
N2 C21 C22A 122.0(10) . . ?
N4 C40 C41 118.5(2) . . ?
N4 C40 C45 122.2(2) . . ?
C45 C40 C41 119.3(2) . . ?
C42 C41 C40 119.7(3) . . ?
C41 C42 C43 121.0(3) . . ?
C44 C43 C42 120.6(3) . . ?
C43 C44 C45 119.8(3) . . ?
C40 C45 C44 119.6(2) . . ?
C46 C45 C40 117.8(2) . . ?
C46 C45 C44 122.6(2) . . ?
C47 C46 C45 119.5(2) . . ?
C46 C47 C48 119.0(2) . . ?
N4 C48 C47 123.6(2) . . ?
N4 C48 C49 117.1(2) . . ?
C47 C48 C49 119.3(2) . . ?
O4 C49 O44 126.3(2) . . ?
O4 C49 C48 118.8(2) . . ?
O44 C49 C48 114.9(2) . . ?
N5 C50 C51 119.0(2) . . ?
N5 C50 C55 121.9(2) . . ?
C55 C50 C51 119.0(2) . . ?
C52 C51 C50 119.9(2) . . ?
C51 C52 C53 120.9(2) . . ?
C54 C53 C52 120.6(2) . . ?
C53 C54 C55 120.0(3) . . ?
C50 C55 C54 119.6(2) . . ?
C50 C55 C56 117.7(2) . . ?
C56 C55 C54 122.6(2) . . ?
C57 C56 C55 119.7(2) . . ?
C56 C57 C58 119.1(2) . . ?
N5 C58 C57 122.9(2) . . ?
N5 C58 C59 117.8(2) . . ?
C57 C58 C59 119.3(2) . . ?
O5 C59 C58 115.7(2) . . ?
O55 C59 O5 125.8(3) . . ?
O55 C59 C58 118.5(2) . . ?
O2 C22 C21 104.0(3) . . ?
O2 C22 C23 110.9(3) . . ?
C23 C22 C21 111.4(3) . . ?
N3 C31 C32 110.4(4) . . ?
O3 C32 C31 101.8(4) . . ?
O3 C32 C33 109.3(4) . . ?
C33 C32 C31 113.3(4) . . ?
O2 C22A C21 110.9(17) . . ?
O2 C22A C23A 102(2) . . ?
C23A C22A C21 93(2) . . ?
C32A C31A N3 106.2(6) . . ?
O3 C32A C31A 109.9(6) . . ?
O3 C32A C33A 102.1(7) . . ?
C31A C32A C33A 112.2(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 2.4029(19) . ?
Cu1 O2 2.3862(19) . ?
Cu1 O3 2.0130(19) . ?
Cu1 N1 2.057(2) . ?
Cu1 N2 1.999(2) . ?
Cu1 N3 1.998(2) . ?
O1 C12 1.428(3) . ?
O2 C22 1.465(4) . ?
O2 C22A 1.29(3) . ?
O3 C32 1.505(6) . ?
O3 C32A 1.431(8) . ?
O4 C49 1.242(3) . ?
O5 C59 1.250(3) . ?
O44 C49 1.259(3) . ?
O55 C59 1.245(4) . ?
N1 C11 1.476(3) . ?
N2 C21 1.470(4) . ?
N3 C31 1.448(5) . ?
N3 C31A 1.607(8) . ?
N4 C40 1.376(3) . ?
N4 C48 1.318(3) . ?
N5 C50 1.374(3) . ?
N5 C58 1.322(3) . ?
C11 C12 1.505(4) . ?
C12 C13 1.530(3) . ?
C21 C22 1.519(4) . ?
C21 C22A 1.56(3) . ?
C40 C41 1.414(4) . ?
C40 C45 1.413(4) . ?
C41 C42 1.367(4) . ?
C42 C43 1.405(5) . ?
C43 C44 1.363(4) . ?
C44 C45 1.419(4) . ?
C45 C46 1.412(4) . ?
C46 C47 1.364(4) . ?
C47 C48 1.413(3) . ?
C48 C49 1.523(3) . ?
C50 C51 1.422(3) . ?
C50 C55 1.413(3) . ?
C51 C52 1.365(4) . ?
C52 C53 1.408(4) . ?
C53 C54 1.364(4) . ?
C54 C55 1.416(4) . ?
C55 C56 1.413(4) . ?
C56 C57 1.360(4) . ?
C57 C58 1.418(4) . ?
C58 C59 1.523(4) . ?
C22 C23 1.508(4) . ?
C31 C32 1.512(6) . ?
C32 C33 1.508(6) . ?
C22A C23A 1.52(4) . ?
C31A C32A 1.496(10) . ?
C32A C33A 1.497(14) . ?
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
O1 H1 N5 0.73(3) 2.18(3) 2.837(3) 151(3) 2_766 yes
O2 H2 O5 0.79(4) 1.90(4) 2.681(3) 166(4) . yes
O3 H3 O44 0.87(5) 1.68(5) 2.548(3) 170(5) . yes
N2 H2A O4 0.89(4) 2.09(4) 2.981(3) 175(3) . yes
N2 H2B O4 0.80(3) 2.10(3) 2.894(3) 177(3) 2_656 yes
N3 H3A O55 0.89(4) 2.03(4) 2.923(3) 174(3) . yes
N3 H3B O55 0.85(4) 2.07(4) 2.908(3) 170(4) 2_766 yes
