#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:06:11 +0300 (Fri, 05 May 2023) $
#$Revision: 283417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062350.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_7062350
loop_
_publ_author_name
'Rana, Love Karan'
'Kaur, Prabhjyot'
'Bavandsavadkouhi, Alborz'
'Selopal, Gurpreet Singh'
'Duong, Adam'
_publ_section_title
;
 Isostructural coordination polymers of the tethering naphthalene anchored
 bis(2-methylpyridinecarboxamide) ligand: single crystal, XPS, EDS and
 theoretical studies
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5477
_journal_page_last               5487
_journal_paper_doi               10.1039/D3NJ00038A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C36 H48 Cu N8 O6, 2(Cl O4)'
_chemical_formula_sum            'C36 H48 Cl2 Cu N8 O14'
_chemical_formula_weight         951.26
_chemical_name_systematic        Cu-26N4
_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   geom
_audit_creation_date             2022-11-03
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-01-25 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                95.500(7)
_cell_angle_beta                 107.674(8)
_cell_angle_gamma                100.676(7)
_cell_formula_units_Z            1
_cell_length_a                   9.2489(8)
_cell_length_b                   10.8769(8)
_cell_length_c                   11.2251(10)
_cell_measurement_reflns_used    3043
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.9240
_cell_measurement_theta_min      4.1440
_cell_volume                     1043.27(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0715
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -23.00   1.00    7.26    --  -36.47  61.00   6.00   31
  2  ω    -93.00 -46.00   1.00    7.26    --  -36.47 -61.00-132.00   47
  3  ω      5.00  30.00   1.00    7.26    --  -36.47  61.00   6.00   25
  4  ω     24.00  50.00   1.00    7.26    --   36.47  61.00   6.00   26
  5  ω    103.00 175.00   1.00    7.00    --  107.77  61.00   6.00   72
  6  ω     47.00 114.00   1.00    7.00    --  107.77 -61.00-132.00   67
  7  ω   -103.00 -21.00   1.00    7.26    --  -36.47 -57.00 150.00   82
  8  ω     33.00 104.00   1.00    7.26    --   36.47  57.00  30.00   71
  9  ω     30.00  89.00   1.00    7.26    --   36.47-125.00-120.00   59
 10  ω     27.00 101.00   1.00    7.26    --   36.47  57.00 -60.00   74
 11  ω     50.00  85.00   1.00    7.26    --   36.47-125.00 120.00   35
 12  ω     -2.00  25.00   1.00    7.26    --   36.47 -61.00-132.00   27
 13  ω    -21.00  44.00   1.00    7.26    --   36.47 -77.00  90.00   65
 14  ω     39.00 119.00   1.00    7.00    --  107.77 -45.00 -60.00   80
 15  ω     45.00 105.00   1.00    7.00    --  107.77-111.00 -90.00   60
 16  ω    116.00 155.00   1.00    7.00    --  107.77 111.00 -60.00   39
 17  ω     65.00 102.00   1.00    7.00    --  107.77 -94.00 -30.00   37
 18  ω    116.00 172.00   1.00    7.00    --  107.77 111.00 -30.00   56
 19  ω     69.00 105.00   1.00    7.00    --  107.77 -94.00  30.00   36
 20  ω     38.00 103.00   1.00    7.00    --  107.77-111.00 150.00   65
 21  ω     45.00 102.00   1.00    7.00    --  107.77 -94.00 150.00   57
 22  ω     91.00 146.00   1.00    7.00    --  107.77 -15.00-180.00   55
 23  ω    109.00 147.00   1.00    7.00    --  107.77  77.00-150.00   38
 24  ω     45.00  71.00   1.00    7.00    --  107.77 -15.00-180.00   26
 25  ω     99.00 173.00   1.00    7.00    --  107.77  61.00 -90.00   74
 26  ω    107.00 133.00   1.00    7.00    --  107.77  77.00 -30.00   26
 27  ω     64.00 120.00   1.00    7.00    --  107.77 178.00-180.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Definition file'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0155823000
_diffrn_orient_matrix_UB_12      0.0474332000
_diffrn_orient_matrix_UB_13      -0.1273205000
_diffrn_orient_matrix_UB_21      0.0943978000
_diffrn_orient_matrix_UB_22      -0.0932973000
_diffrn_orient_matrix_UB_23      -0.0322903000
_diffrn_orient_matrix_UB_31      -0.1518331000
_diffrn_orient_matrix_UB_32      -0.1018936000
_diffrn_orient_matrix_UB_33      -0.0636961000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7014
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.451
_diffrn_reflns_theta_min         4.189
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       plates
_exptl_crystal_F_000             495
_exptl_crystal_preparation       'Vapor diffusion ethylacetate/DMF'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         4000
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0545
_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)+(0.0831P)²+0.5995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3284
_reflns_number_total             4000
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00038a2.cif
_cod_data_source_block           cu-26n4
_cod_depositor_comments
'Adding full bibliography for 7062349--7062352.cif.'
_cod_database_code               7062350
_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   0.748
_shelx_estimated_absorpt_t_min   0.699
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3A-C18A \\sim N3A-C18
 with sigma of 0.02
 N3A-C17A \\sim N3A-C17
 with sigma of 0.02
 N4A-C13A \\sim N4-C13
 with sigma of 0.02
 N3A-C16A \\sim N3A-C16
 with sigma of 0.02
 O6A-C16A \\sim O6A-C16
 with sigma of 0.02
 C15A-C13A \\sim C15-C13
 with sigma of 0.04
 N4A-C15A \\sim N4-C15
 with sigma of 0.02
 C13A-C14A \\sim C13-C14
 with sigma of 0.04
 N4A-C14A \\sim N4-C14
 with sigma of 0.02
 C15A-C14A \\sim C15-C14
 with sigma of 0.04
 Cl1-O4 \\sim Cl1-O4A
 with sigma of 0.02
 Cl1-O1 \\sim Cl1-O1A
 with sigma of 0.02
 Cl1-O2 \\sim Cl1-O2A
 with sigma of 0.02
 Cl1-O3 \\sim Cl1-O3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C14)
Uanis(C13A) = Uanis(C13)
Uanis(C18) = Uanis(C18A)
4. Rigid body (RIGU) restrains
 O7A, O7, C13, C13A, N4A, N4, C15, C15A, C14, C14A, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O1, O2, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O1, O2, O3, O4, O2A, O3A, O4A, O1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7A, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(N4)=Sof(O7)=1-FVAR(1)
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(N4A)=Sof(O7A)=FVAR(1)
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(N3)=Sof(O6)=1-FVAR(2)
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(N3A)=Sof(O6A)=FVAR(2)
 Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O1A)=1-FVAR(3)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C13A(H13A), C16(H16), C16A(H16A), N2(H2)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C14A(H14D,H14E,H14F), C15A(H15D,
 H15E,H15F), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C17A(H17D,H17E,H17F),
 C18A(H18D,H18E,H18F)
;
_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 1.119
_oxdiff_exptl_absorpt_empirical_full_min 0.885
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
C1 C 1.1313(3) -0.1095(3) -0.0076(3) 0.0264(6) Uani 1 1 d . . . . .
H1 H 1.239076 -0.106108 0.008841 0.032 Uiso 1 1 calc R U . . .
C2 C 1.0806(3) 0.0033(3) 0.0129(3) 0.0245(6) Uani 1 1 d . . . . .
C3 C 1.1876(3) 0.1231(3) 0.0599(3) 0.0301(6) Uani 1 1 d . . . . .
H3 H 1.295971 0.128593 0.077505 0.036 Uiso 1 1 calc R U . . .
C4 C 1.1356(3) 0.2292(3) 0.0795(3) 0.0274(6) Uani 1 1 d . . . . .
H4 H 1.208371 0.308260 0.112844 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9750(3) 0.2242(3) 0.0512(3) 0.0253(6) Uani 1 1 d . . . . .
C6 C 0.9263(3) 0.3460(3) 0.0722(3) 0.0274(6) Uani 1 1 d . . . . .
C7 C 0.7234(3) 0.4622(3) 0.0211(3) 0.0298(6) Uani 1 1 d . . . . .
H7A H 0.637962 0.464043 -0.056926 0.036 Uiso 1 1 calc R U . . .
H7B H 0.807875 0.537915 0.033808 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6636(3) 0.4701(3) 0.1324(3) 0.0267(6) Uani 1 1 d . . . . .
C9 C 0.5979(3) 0.3617(3) 0.1710(3) 0.0294(6) Uani 1 1 d . . . . .
H9 H 0.588573 0.280048 0.126950 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5465(3) 0.3742(3) 0.2736(3) 0.0307(6) Uani 1 1 d . . . . .
H10 H 0.502234 0.299490 0.299087 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6151(3) 0.5919(3) 0.2995(3) 0.0297(6) Uani 1 1 d . . . . .
H11 H 0.618895 0.672530 0.342671 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6699(3) 0.5866(3) 0.1984(3) 0.0293(6) Uani 1 1 d . . . . .
H12 H 0.712158 0.662661 0.173949 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1838(12) 0.2640(11) 0.3792(9) 0.0488(15) Uani 0.391(6) 1 d D . P A 2
H13 H 0.220776 0.189468 0.366805 0.059 Uiso 0.391(6) 1 calc R U P A 2
C14 C -0.0948(17) 0.1760(17) 0.3510(17) 0.101(4) Uani 0.391(6) 1 d D . P A 2
H14A H -0.169162 0.188624 0.272369 0.151 Uiso 0.391(6) 1 calc R U P A 2
H14B H -0.143010 0.174563 0.417584 0.151 Uiso 0.391(6) 1 calc R U P A 2
H14C H -0.065150 0.095241 0.336840 0.151 Uiso 0.391(6) 1 calc R U P A 2
C15 C -0.0010(18) 0.3984(14) 0.4318(17) 0.101(4) Uani 0.391(6) 1 d D . P A 2
H15A H -0.052991 0.434287 0.357904 0.151 Uiso 0.391(6) 1 calc R U P A 2
H15B H 0.097004 0.457784 0.482177 0.151 Uiso 0.391(6) 1 calc R U P A 2
H15C H -0.068765 0.383625 0.483633 0.151 Uiso 0.391(6) 1 calc R U P A 2
N4 N 0.0333(13) 0.2718(13) 0.3870(15) 0.065(3) Uani 0.391(6) 1 d D . P A 2
O7 O 0.2538(9) 0.3738(8) 0.3921(9) 0.039(2) Uani 0.391(6) 1 d . . P A 2
C13A C 0.1905(10) 0.3523(9) 0.3989(7) 0.0488(15) Uani 0.609(6) 1 d D . P A 1
H13A H 0.160971 0.431404 0.396598 0.059 Uiso 0.609(6) 1 calc R U P A 1
C14A C 0.0905(12) 0.1185(9) 0.3734(9) 0.088(3) Uani 0.609(6) 1 d D . P A 1
H14D H -0.009498 0.061550 0.323340 0.132 Uiso 0.609(6) 1 calc R U P A 1
H14E H 0.122284 0.099117 0.459813 0.132 Uiso 0.609(6) 1 calc R U P A 1
H14F H 0.169557 0.106751 0.334444 0.132 Uiso 0.609(6) 1 calc R U P A 1
C15A C -0.0815(9) 0.2669(7) 0.3544(7) 0.0528(17) Uani 0.609(6) 1 d D . P A 1
H15D H -0.157188 0.208934 0.280417 0.079 Uiso 0.609(6) 1 calc R U P A 1
H15E H -0.076670 0.354522 0.339051 0.079 Uiso 0.609(6) 1 calc R U P A 1
H15F H -0.113717 0.256269 0.429031 0.079 Uiso 0.609(6) 1 calc R U P A 1
N4A N 0.0758(10) 0.2378(8) 0.3770(10) 0.0611(19) Uani 0.609(6) 1 d D . P A 1
O7A O 0.3166(7) 0.3486(5) 0.4189(5) 0.0502(14) Uani 0.609(6) 1 d . . P A 1
Cu1 Cu 0.500000 0.500000 0.500000 0.0295(2) Uani 1 2 d S . P . .
C16 C 0.3400(12) 0.7469(9) 0.4305(10) 0.032(3) Uani 0.335(8) 1 d . . P A 2
H16 H 0.438606 0.800184 0.478214 0.039 Uiso 0.335(8) 1 calc R U P A 2
C17 C 0.2565(14) 0.9410(9) 0.3907(12) 0.046(3) Uani 0.335(8) 1 d . . P A 2
H17A H 0.171641 0.968451 0.413054 0.069 Uiso 0.335(8) 1 calc R U P A 2
H17B H 0.259493 0.967353 0.310290 0.069 Uiso 0.335(8) 1 calc R U P A 2
H17C H 0.355835 0.979704 0.457481 0.069 Uiso 0.335(8) 1 calc R U P A 2
C18 C 0.066(5) 0.730(4) 0.293(4) 0.045(2) Uani 0.335(8) 1 d . . P A 2
H18A H 0.063104 0.639418 0.281919 0.068 Uiso 0.335(8) 1 calc R U P A 2
H18B H 0.041268 0.758639 0.210603 0.068 Uiso 0.335(8) 1 calc R U P A 2
H18C H -0.010041 0.746794 0.333709 0.068 Uiso 0.335(8) 1 calc R U P A 2
N3 N 0.231(2) 0.8037(11) 0.3780(16) 0.029(3) Uani 0.335(8) 1 d . . P A 2
O6 O 0.3306(13) 0.6328(11) 0.4256(9) 0.030(2) Uani 0.335(8) 1 d . . P A 2
C16A C 0.2888(10) 0.6531(7) 0.3819(7) 0.0334(17) Uani 0.665(8) 1 d . . P A 1
H16A H 0.230278 0.576032 0.327412 0.040 Uiso 0.665(8) 1 calc R U P A 1
C17A C 0.3170(7) 0.8766(5) 0.4513(6) 0.0518(17) Uani 0.665(8) 1 d . . P A 1
H17D H 0.249385 0.912594 0.490332 0.078 Uiso 0.665(8) 1 calc R U P A 1
H17E H 0.352577 0.935037 0.399542 0.078 Uiso 0.665(8) 1 calc R U P A 1
H17F H 0.407264 0.863414 0.517787 0.078 Uiso 0.665(8) 1 calc R U P A 1
C18A C 0.087(2) 0.7532(17) 0.2790(19) 0.045(2) Uani 0.665(8) 1 d . . P A 1
H18D H 0.015267 0.777319 0.320674 0.068 Uiso 0.665(8) 1 calc R U P A 1
H18E H 0.042697 0.667771 0.229790 0.068 Uiso 0.665(8) 1 calc R U P A 1
H18F H 0.104148 0.813459 0.222405 0.068 Uiso 0.665(8) 1 calc R U P A 1
N3A N 0.2298(11) 0.7548(6) 0.3710(9) 0.0332(17) Uani 0.665(8) 1 d . . P A 1
O6A O 0.4176(7) 0.6532(4) 0.4602(4) 0.0376(11) Uani 0.665(8) 1 d . . P A 1
Cl1 Cl 0.57674(10) -0.07673(7) 0.21922(8) 0.0434(2) Uani 1 1 d D . . . .
O5 O 1.0157(2) 0.43764(19) 0.1492(2) 0.0353(5) Uani 1 1 d . . . . .
N1 N 0.5561(3) 0.4869(2) 0.3395(2) 0.0290(5) Uani 1 1 d . . . . .
N2 N 0.7816(3) 0.3499(2) 0.0032(2) 0.0274(5) Uani 1 1 d . . . . .
H2 H 0.721803 0.283977 -0.053112 0.033 Uiso 1 1 calc R U . . .
O1 O 0.4410(4) -0.1729(3) 0.2170(3) 0.0540(11) Uani 0.808(8) 1 d D . P B 1
O2 O 0.5444(9) 0.0423(5) 0.2478(9) 0.095(3) Uani 0.808(8) 1 d D . P B 1
O3 O 0.7072(6) -0.0955(4) 0.3098(6) 0.088(2) Uani 0.808(8) 1 d D . P B 1
O4 O 0.5792(9) -0.0964(8) 0.0959(6) 0.137(3) Uani 0.808(8) 1 d D . P B 1
O2A O 0.587(3) 0.0532(13) 0.2109(19) 0.050(6) Uani 0.192(8) 1 d D . P B 2
O3A O 0.597(5) -0.108(2) 0.3358(17) 0.152(14) Uani 0.192(8) 1 d D . P B 2
O4A O 0.740(2) -0.065(2) 0.227(4) 0.118(10) Uani 0.192(8) 1 d D . P B 2
O1A O 0.512(2) -0.1646(13) 0.1086(14) 0.060(6) Uani 0.192(8) 1 d D . 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'
Cl Cl 0.3639 0.7018 '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
C2 C1 H1 119.9 . . ?
C5 C1 H1 119.9 2_755 . ?
C5 C1 C2 120.3(3) 2_755 . ?
C1 C2 C2 119.1(3) . 2_755 ?
C1 C2 C3 121.7(2) . . ?
C2 C2 C3 119.2(3) 2_755 . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C1 C5 C4 120.1(3) 2_755 . ?
C1 C5 C6 122.0(3) 2_755 . ?
C4 C5 C6 117.8(2) . . ?
O5 C6 C5 121.3(3) . . ?
O5 C6 N2 122.1(3) . . ?
N2 C6 C5 116.6(2) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
N2 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
N2 C7 C8 113.6(2) . . ?
C9 C8 C7 121.6(3) . . ?
C12 C8 C7 120.8(3) . . ?
C12 C8 C9 117.5(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 118.4 . . ?
N1 C10 C9 123.2(3) . . ?
N1 C10 H10 118.4 . . ?
C12 C11 H11 118.7 . . ?
N1 C11 H11 118.7 . . ?
N1 C11 C12 122.5(3) . . ?
C8 C12 H12 120.0 . . ?
C11 C12 C8 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
N4 C13 H13 127.5 . . ?
O7 C13 H13 127.5 . . ?
O7 C13 N4 105.0(11) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
C13 N4 C15 121.8(11) . . ?
C14 N4 C13 126.2(15) . . ?
C14 N4 C15 111.9(13) . . ?
C13 O7 Cu1 138.6(7) . . ?
N4A C13A H13A 120.2 . . ?
O7A C13A H13A 120.2 . . ?
O7A C13A N4A 119.7(9) . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N4A C14A H14D 109.5 . . ?
N4A C14A H14E 109.5 . . ?
N4A C14A H14F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N4A C15A H15D 109.5 . . ?
N4A C15A H15E 109.5 . . ?
N4A C15A H15F 109.5 . . ?
C13A N4A C15A 109.9(8) . . ?
C14A N4A C13A 130.2(9) . . ?
C14A N4A C15A 120.0(8) . . ?
C13A O7A Cu1 124.5(6) . . ?
O7 Cu1 O7 180.0(5) 2_666 . ?
O7 Cu1 O6 71.7(4) . . ?
O7 Cu1 O6 108.3(4) 2_666 . ?
O7A Cu1 O7 163.4(2) . 2_666 ?
O7A Cu1 O7 16.6(2) 2_666 2_666 ?
O7A Cu1 O7A 180.0 2_666 . ?
O7A Cu1 O6 91.7(4) . 2_666 ?
O7A Cu1 O6 88.2(4) 2_666 2_666 ?
O6A Cu1 O7 89.5(2) 2_666 2_666 ?
O6A Cu1 O7 90.5(2) . 2_666 ?
O6A Cu1 O7A 106.0(3) . . ?
O6A Cu1 O7A 74.0(3) . 2_666 ?
O6A Cu1 O7A 74.0(3) 2_666 . ?
O6A Cu1 O7A 106.0(3) 2_666 2_666 ?
O6A Cu1 O6 17.8(3) 2_666 2_666 ?
O6A Cu1 O6 162.2(3) . 2_666 ?
O6A Cu1 O6A 180.0 2_666 . ?
O6A Cu1 N1 91.05(13) . . ?
O6A Cu1 N1 88.95(13) . 2_666 ?
O6A Cu1 N1 91.05(13) 2_666 2_666 ?
O6A Cu1 N1 88.95(13) 2_666 . ?
N1 Cu1 O7 90.5(2) 2_666 2_666 ?
N1 Cu1 O7 89.5(2) . 2_666 ?
N1 Cu1 O7 90.5(2) . . ?
N1 Cu1 O7 89.5(2) 2_666 . ?
N1 Cu1 O7A 89.64(16) 2_666 2_666 ?
N1 Cu1 O7A 90.36(16) . 2_666 ?
N1 Cu1 O7A 90.36(16) 2_666 . ?
N1 Cu1 O7A 89.64(16) . . ?
N1 Cu1 O6 87.8(3) . 2_666 ?
N1 Cu1 O6 87.8(3) 2_666 . ?
N1 Cu1 O6 92.2(3) 2_666 2_666 ?
N1 Cu1 O6 92.2(3) . . ?
N1 Cu1 N1 180.00(14) . 2_666 ?
N3 C16 H16 116.2 . . ?
O6 C16 H16 116.2 . . ?
O6 C16 N3 127.5(12) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
C16 N3 C17 122.4(14) . . ?
C16 N3 C18 122.5(19) . . ?
C17 N3 C18 115(2) . . ?
C16 O6 Cu1 136.6(9) . . ?
N3A C16A H16A 118.4 . . ?
O6A C16A H16A 118.4 . . ?
O6A C16A N3A 123.3(8) . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N3A C17A H17D 109.5 . . ?
N3A C17A H17E 109.5 . . ?
N3A C17A H17F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N3A C18A H18D 109.5 . . ?
N3A C18A H18E 109.5 . . ?
N3A C18A H18F 109.5 . . ?
C16A N3A C17A 120.5(8) . . ?
C16A N3A C18A 122.1(11) . . ?
C18A N3A C17A 117.3(10) . . ?
C16A O6A Cu1 125.5(4) . . ?
O2 Cl1 O1 106.5(3) . . ?
O3 Cl1 O1 108.4(3) . . ?
O3 Cl1 O2 112.4(4) . . ?
O3 Cl1 O4 114.4(5) . . ?
O4 Cl1 O1 103.7(3) . . ?
O4 Cl1 O2 110.8(5) . . ?
O2A Cl1 O4A 91.3(16) . . ?
O3A Cl1 O2A 116.2(12) . . ?
O3A Cl1 O4A 95(2) . . ?
O3A Cl1 O1A 123.3(13) . . ?
O1A Cl1 O2A 118.7(11) . . ?
O1A Cl1 O4A 96.8(14) . . ?
C10 N1 C11 117.4(3) . . ?
C10 N1 Cu1 121.6(2) . . ?
C11 N1 Cu1 120.80(19) . . ?
C6 N2 C7 120.1(2) . . ?
C6 N2 H2 119.9 . . ?
C7 N2 H2 119.9 . . ?
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 H1 0.9500 . ?
C1 C2 1.415(4) . ?
C1 C5 1.378(4) 2_755 ?
C2 C2 1.416(5) 2_755 ?
C2 C3 1.424(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.354(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(4) . ?
C5 C6 1.496(4) . ?
C6 O5 1.233(4) . ?
C6 N2 1.339(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.514(4) . ?
C7 N2 1.444(4) . ?
C8 C9 1.392(4) . ?
C8 C12 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C10 H10 0.9500 . ?
C10 N1 1.343(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(4) . ?
C11 N1 1.348(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 N4 1.438(12) . ?
C13 O7 1.221(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 N4 1.351(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 N4 1.541(16) . ?
O7 Cu1 2.321(9) . ?
C13A H13A 0.9500 . ?
C13A N4A 1.425(10) . ?
C13A O7A 1.128(11) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C14A N4A 1.328(11) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C15A N4A 1.498(9) . ?
O7A Cu1 2.040(5) . ?
Cu1 O6 2.348(10) . ?
Cu1 O6 2.348(10) 2_666 ?
Cu1 O6A 1.991(4) 2_666 ?
Cu1 O6A 1.991(4) . ?
Cu1 N1 2.020(2) . ?
Cu1 N1 2.020(2) 2_666 ?
C16 H16 0.9500 . ?
C16 N3 1.30(2) . ?
C16 O6 1.222(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 N3 1.454(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 N3 1.54(5) . ?
C16A H16A 0.9500 . ?
C16A N3A 1.321(10) . ?
C16A O6A 1.246(9) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C17A N3A 1.467(8) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C18A N3A 1.40(2) . ?
Cl1 O1 1.470(3) . ?
Cl1 O2 1.411(5) . ?
Cl1 O3 1.385(4) . ?
Cl1 O4 1.388(5) . ?
Cl1 O2A 1.413(13) . ?
Cl1 O3A 1.351(14) . ?
Cl1 O4A 1.470(16) . ?
Cl1 O1A 1.387(11) . ?
N2 H2 0.8800 . ?
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 -179.4(3) . . . . ?
C1 C5 C6 O5 154.2(3) 2_755 . . . ?
C1 C5 C6 N2 -25.9(4) 2_755 . . . ?
C2 C2 C3 C4 0.0(5) 2_755 . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C3 C4 C5 C1 2.6(4) . . . 2_755 ?
C3 C4 C5 C6 -178.4(3) . . . . ?
C4 C5 C6 O5 -24.8(4) . . . . ?
C4 C5 C6 N2 155.1(3) . . . . ?
C5 C1 C2 C2 -0.5(5) 2_755 . . 2_755 ?
C5 C1 C2 C3 179.0(3) 2_755 . . . ?
C5 C6 N2 C7 177.7(2) . . . . ?
C7 C8 C9 C10 179.4(3) . . . . ?
C7 C8 C12 C11 -180.0(3) . . . . ?
C8 C7 N2 C6 -81.9(3) . . . . ?
C8 C9 C10 N1 0.2(5) . . . . ?
C9 C8 C12 C11 1.2(4) . . . . ?
C9 C10 N1 C11 1.9(4) . . . . ?
C9 C10 N1 Cu1 -173.5(2) . . . . ?
C12 C8 C9 C10 -1.7(4) . . . . ?
C12 C11 N1 C10 -2.5(4) . . . . ?
C12 C11 N1 Cu1 173.0(2) . . . . ?
N4 C13 O7 Cu1 136.6(11) . . . . ?
O7 C13 N4 C14 164.5(17) . . . . ?
O7 C13 N4 C15 -11.5(18) . . . . ?
N4A C13A O7A Cu1 -161.9(6) . . . . ?
O7A C13A N4A C14A -1.4(16) . . . . ?
O7A C13A N4A C15A 179.3(8) . . . . ?
N3 C16 O6 Cu1 177.3(11) . . . . ?
O6 C16 N3 C17 -180.0(13) . . . . ?
O6 C16 N3 C18 -2(3) . . . . ?
N3A C16A O6A Cu1 170.4(6) . . . . ?
O6A C16A N3A C17A 1.2(12) . . . . ?
O6A C16A N3A C18A 177.6(9) . . . . ?
O5 C6 N2 C7 -2.4(4) . . . . ?
N1 C11 C12 C8 1.0(4) . . . . ?
N2 C7 C8 C9 -30.6(4) . . . . ?
N2 C7 C8 C12 150.6(3) . . . . ?
