#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:23:39 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/14/1571431.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_1571431
loop_
_publ_author_name
'Murphy, Jennifer N.'
'Kobti, Joy-Lynn'
'Dao, Michelle'
'Wear, Darcy'
'Okoko, Michael'
'Pandey, Siyaram'
'Vukotic, V. Nicholas'
_publ_section_title
;
 Therapeutic coordination polymers: tailoring drug release through
 metal-ligand interactions.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              7041
_journal_page_last               7050
_journal_paper_doi               10.1039/d4sc00732h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C39 H36 Cl4 Cu N6 O4'
_chemical_formula_sum            'C39 H36 Cl4 Cu N6 O4'
_chemical_formula_weight         858.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-25 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.584(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7971(5)
_cell_length_b                   8.3133(2)
_cell_length_c                   21.5270(6)
_cell_measurement_reflns_used    35660
_cell_measurement_temperature    170
_cell_measurement_theta_max      75.5000
_cell_measurement_theta_min      1.9070
_cell_volume                     3900.62(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    176.08 269.88   1.40   10.00    -- -105.12 -59.25 -59.92   67
  2  ω    176.08 269.88   1.40   10.00    -- -105.12 -59.25  20.08   67
  3  φ   -339.92  19.88   1.40   10.00 -57.79 -75.12 -59.25    --   257
  4  ω   -136.76 -27.56   1.40   10.00    -- -105.12  83.74 130.05   78
  5  ω    176.08 269.88   1.40   10.00    -- -105.12 -59.25  60.08   67
  6  ω    176.08 269.88   1.40   10.00    -- -105.12 -59.25 100.08   67
  7  ω    -26.23  70.37   1.40   10.00    --   50.69 -83.74-177.05   69
  8  ω    176.08 269.88   1.40   10.00    -- -105.12 -59.25 -19.92   67
  9  ω   -136.76 -27.56   1.40   10.00    -- -105.12  83.74  50.05   78
 10  ω      3.93  99.13   1.40   10.00    --   20.69  59.25  69.92   68
 11  ω   -136.76 -27.56   1.40   10.00    -- -105.12  83.74  10.05   78
 12  φ   -339.92  19.88   1.40   10.00 -87.79-105.12 -59.25    --   257
 13  ω    176.08 269.88   1.40   10.00    -- -105.12 -59.25 -99.92   67
 14  ω     33.93 127.73   1.40   10.00    --   50.69  59.25 132.92   67
 15  ω    176.08 269.88   1.40   10.00    -- -105.12 -59.25-139.92   67
 16  ω   -136.76 -27.56   1.40   10.00    -- -105.12  83.74  90.05   78
 17  ω    176.08 269.88   1.40   10.00    -- -105.12 -59.25-179.92   67
 18  ω    176.08 269.88   1.40   10.00    -- -105.12 -59.25 140.08   67
 19  ω   -136.76 -27.56   1.40   10.00    -- -105.12  83.74 -69.95   78
 20  ω   -136.76 -27.56   1.40   10.00    -- -105.12  83.74-149.95   78
 21  φ    -14.27 216.73   1.40   10.00 -25.56-105.12  31.50    --   165
 22  φ   -339.92  19.88   1.40   10.00 -72.79 -90.12 -59.25    --   257
 23  φ   -349.73   8.67   1.40   10.00 -96.36-105.12 -31.50    --   256
 24  ω     43.36 137.16   1.40   10.00    --   60.12  59.25 159.92   67
 25  ω     43.36 137.16   1.40   10.00    --   60.12  59.25  69.92   67
 26  ω   -136.76 -27.56   1.40   10.00    -- -105.12  83.74 170.05   78
 27  ω   -136.76 -27.56   1.40   10.00    -- -105.12  83.74 -29.95   78
 28  ω   -136.76 -27.56   1.40   10.00    -- -105.12  83.74-109.95   78
 29  ω    -26.23  70.37   1.40   10.00    --   50.69 -83.74 131.95   69
 30  ω     18.93 114.13   1.40   10.00    --   35.69  59.25  69.92   68
 31  ω    -26.23  70.37   1.40   10.00    --   50.69 -83.74-126.05   69
 32  ω     18.93 114.13   1.40   10.00    --   35.69  59.25 159.92   68
 33  ω    191.08 284.88   1.40   10.00    --  -90.12 -59.25 110.08   67
 34  ω    191.08 284.88   1.40   10.00    --  -90.12 -59.25  20.08   67
 35  ω      3.93  99.13   1.40   10.00    --   20.69  59.25 159.92   68
 36  ω    206.08 299.88   1.40   10.00    --  -75.12 -59.25 110.08   67
 37  ω    206.08 299.88   1.40   10.00    --  -75.12 -59.25  20.08   67
 38  ω     33.93 127.73   1.40   10.00    --   50.69  59.25-176.08   67
 39  ω    -26.23  70.37   1.40   10.00    --   50.69 -83.74  80.95   69
 40  φ    -20.08 339.72   1.40   10.00  33.24  50.69  59.25    --   257
 41  ω    191.08 284.88   1.40   10.00    --  -90.12 -59.25 -69.92   67
 42  ω    191.08 284.88   1.40   10.00    --  -90.12 -59.25-159.92   67
 43  ω     33.93 127.73   1.40   10.00    --   50.69  59.25  81.92   67
 44  φ    -10.27 348.13   1.40   10.00  42.06  50.69  31.50    --   256
 45  ω    -26.23  70.37   1.40   10.00    --   50.69 -83.74 -75.05   69
 46  φ    -10.27 348.13   1.40   10.00  42.06  50.69  31.50    --   256
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1367
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            183242
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         4.056
_exptl_absorpt_coefficient_mu    3.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light violet'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       prism
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00052(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6885
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0608
_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)+(0.1008P)²+3.1883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5683
_reflns_number_total             6885
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00732h4.cif
_cod_data_source_block           jnm43
_cod_depositor_comments
'Adding full bibliography for 1571426--1571436.cif.'
_cod_database_code               1571431
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 H6-N6 \\sim H5-N5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O4)
4.a Riding coordinates:
 N5(H5)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C27(H27A,H27B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C23(H23), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31),
  C32(H32), C36(H36), C37(H37), C38(H38)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.000000 0.500000 0.500000 0.02732(19) Uani 1 2 d S . P . .
Cu2 Cu 0.500000 0.500000 0.500000 0.0393(2) Uani 1 2 d S . P . .
Cl1 Cl 0.02861(5) 0.14107(13) 0.38032(4) 0.0634(3) Uani 1 1 d . . . . .
Cl2 Cl 0.15316(4) 0.41686(12) 0.19316(4) 0.0530(3) Uani 1 1 d . . . . .
Cl3 Cl 0.68349(6) 0.48869(12) 0.46447(5) 0.0612(3) Uani 1 1 d . . . . .
Cl4 Cl 0.68794(8) 0.44325(17) 0.21509(6) 0.0894(5) Uani 1 1 d . . . . .
O1 O 0.04730(10) 0.5560(3) 0.42581(10) 0.0342(5) Uani 1 1 d . . . . .
O2 O 0.10579(11) 0.7083(3) 0.48782(11) 0.0425(5) Uani 1 1 d . . . . .
O3 O 0.52939(12) 0.5324(3) 0.41569(14) 0.0534(5) Uani 1 1 d . . . . .
O4 O 0.44004(11) 0.6590(3) 0.40281(13) 0.0534(5) Uani 1 1 d . . . . .
N1 N 0.05659(11) 0.3233(3) 0.51771(12) 0.0315(6) Uani 1 1 d . . . . .
N2 N 0.14133(12) 0.1824(3) 0.52417(14) 0.0422(7) Uani 1 1 d . . . . .
N3 N 0.42466(12) 0.0472(3) 0.48240(16) 0.0449(7) Uani 1 1 d . . . . .
N4 N 0.46585(12) 0.2876(4) 0.47497(14) 0.0441(7) Uani 1 1 d . . . . .
N5 N 0.10735(11) 0.3921(3) 0.32385(12) 0.0332(6) Uani 1 1 d D . . . .
H5 H 0.073966 0.398057 0.348912 0.040 Uiso 1 1 d DR U . . .
N6 N 0.63283(15) 0.5305(4) 0.33596(15) 0.0459(7) Uani 1 1 d D . . . .
C1 C 0.10914(15) 0.2608(4) 0.22217(15) 0.0402(7) Uani 1 1 d . . . . .
C2 C 0.09106(17) 0.1391(5) 0.18235(18) 0.0511(9) Uani 1 1 d . . . . .
H2 H 0.104721 0.138032 0.140590 0.061 Uiso 1 1 calc R U . . .
C3 C 0.05258(19) 0.0180(5) 0.2040(2) 0.0545(10) Uani 1 1 d . . . . .
H3 H 0.039498 -0.065448 0.176733 0.065 Uiso 1 1 calc R U . . .
C4 C 0.03359(19) 0.0192(5) 0.26452(19) 0.0509(9) Uani 1 1 d . . . . .
H4 H 0.007433 -0.063430 0.279375 0.061 Uiso 1 1 calc R U . . .
C5 C 0.05264(16) 0.1407(4) 0.30368(15) 0.0406(8) Uani 1 1 d . . . . .
C6 C 0.09150(13) 0.2653(4) 0.28453(14) 0.0336(7) Uani 1 1 d . . . . .
C7 C 0.16838(14) 0.4304(4) 0.34001(13) 0.0323(7) Uani 1 1 d . . . . .
C8 C 0.21647(15) 0.3248(4) 0.32943(15) 0.0388(7) Uani 1 1 d . . . . .
H8 H 0.208491 0.222607 0.311327 0.047 Uiso 1 1 calc R U . . .
C9 C 0.27585(16) 0.3676(5) 0.34508(16) 0.0469(9) Uani 1 1 d . . . . .
H9 H 0.308551 0.295541 0.336639 0.056 Uiso 1 1 calc R U . . .
C10 C 0.28816(17) 0.5130(5) 0.37269(18) 0.0531(10) Uani 1 1 d . . . . .
H10 H 0.329079 0.541758 0.383490 0.064 Uiso 1 1 calc R U . . .
C11 C 0.23998(15) 0.6175(5) 0.38465(16) 0.0464(9) Uani 1 1 d . . . . .
H11 H 0.248249 0.717004 0.404738 0.056 Uiso 1 1 calc R U . . .
C12 C 0.17992(14) 0.5797(4) 0.36787(14) 0.0348(7) Uani 1 1 d . . . . .
C13 C 0.12886(15) 0.6989(4) 0.37846(15) 0.0377(7) Uani 1 1 d . . . . .
H13A H 0.101359 0.701010 0.341589 0.045 Uiso 1 1 calc R U . . .
H13B H 0.146515 0.807832 0.383828 0.045 Uiso 1 1 calc R U . . .
C14 C 0.09176(14) 0.6551(3) 0.43590(15) 0.0343(7) Uani 1 1 d . . . . .
C15 C 0.11701(14) 0.3263(4) 0.51106(16) 0.0384(7) Uani 1 1 d . . . . .
H15 H 0.139853 0.418011 0.498699 0.046 Uiso 1 1 calc R U . . .
C16 C 0.04241(14) 0.1686(4) 0.53557(15) 0.0342(7) Uani 1 1 d . . . . .
H16 H 0.002363 0.130547 0.544497 0.041 Uiso 1 1 calc R U . . .
C17 C 0.09418(15) 0.0794(4) 0.53843(16) 0.0386(7) Uani 1 1 d . . . . .
H17 H 0.097339 -0.031697 0.548284 0.046 Uiso 1 1 calc R U . . .
C18 C 0.20727(15) 0.1454(4) 0.52327(19) 0.0470(9) Uani 1 1 d . . . . .
H18A H 0.219301 0.092192 0.562691 0.056 Uiso 1 1 calc R U . . .
H18B H 0.230898 0.246720 0.519917 0.056 Uiso 1 1 calc R U . . .
C19 C 0.22238(16) 0.0387(5) 0.47025(18) 0.0466(8) Uani 1 1 d . . . . .
H19A H 0.204169 0.083262 0.431612 0.056 Uiso 1 1 calc R U . . .
H19B H 0.204269 -0.068967 0.477225 0.056 Uiso 1 1 calc R U . . .
C20 C 0.29230(16) 0.0220(5) 0.46252(18) 0.0461(9) Uani 1 1 d . . . . .
H20A H 0.300559 -0.052073 0.427585 0.055 Uiso 1 1 calc R U . . .
H20B H 0.309649 0.128372 0.451785 0.055 Uiso 1 1 calc R U . . .
C21 C 0.32400(15) -0.0400(4) 0.51983(19) 0.0457(9) Uani 1 1 d . . . . .
H21A H 0.301148 -0.134429 0.535416 0.055 Uiso 1 1 calc R U . . .
H21B H 0.322745 0.044185 0.552316 0.055 Uiso 1 1 calc R U . . .
C22 C 0.39085(16) -0.0887(4) 0.5096(2) 0.0512(9) Uani 1 1 d . . . . .
H22A H 0.410050 -0.119869 0.549659 0.061 Uiso 1 1 calc R U . . .
H22B H 0.392506 -0.182464 0.481269 0.061 Uiso 1 1 calc R U . . .
C23 C 0.43964(14) 0.1812(4) 0.51255(18) 0.0434(8) Uani 1 1 d . . . . .
H23 H 0.432559 0.198837 0.555486 0.052 Uiso 1 1 calc R U . . .
C24 C 0.44159(17) 0.0651(5) 0.4222(2) 0.0538(10) Uani 1 1 d . . . . .
H24 H 0.436907 -0.011259 0.389659 0.065 Uiso 1 1 calc R U . . .
C25 C 0.46650(17) 0.2141(5) 0.41798(19) 0.0523(9) Uani 1 1 d . . . . .
H25 H 0.482086 0.260569 0.381045 0.063 Uiso 1 1 calc R U . . .
C26 C 0.49036(17) 0.6140(5) 0.38280(19) 0.0486(9) Uani 1 1 d . . . . .
C27 C 0.51107(19) 0.6560(6) 0.31829(19) 0.0591(10) Uani 1 1 d . . . . .
H27A H 0.477075 0.711458 0.296225 0.071 Uiso 1 1 calc R U . . .
H27B H 0.519721 0.555141 0.295543 0.071 Uiso 1 1 calc R U . . .
C28 C 0.56757(18) 0.7621(5) 0.31637(17) 0.0502(9) Uani 1 1 d . . . . .
C29 C 0.5622(2) 0.9273(6) 0.3064(2) 0.0612(11) Uani 1 1 d . . . . .
H29 H 0.522429 0.973474 0.303075 0.073 Uiso 1 1 calc R U . . .
C30 C 0.6130(2) 1.0263(5) 0.3013(2) 0.0631(12) Uani 1 1 d . . . . .
H30 H 0.608088 1.138604 0.294749 0.076 Uiso 1 1 calc R U . . .
C31 C 0.6707(2) 0.9604(5) 0.30579(19) 0.0558(10) Uani 1 1 d . . . . .
H31 H 0.705761 1.027107 0.301552 0.067 Uiso 1 1 calc R U . . .
C32 C 0.67801(18) 0.7960(4) 0.31655(17) 0.0482(9) Uani 1 1 d . . . . .
H32 H 0.718054 0.751387 0.319458 0.058 Uiso 1 1 calc R U . . .
C33 C 0.62687(16) 0.6970(4) 0.32304(15) 0.0432(8) Uani 1 1 d . . . . .
C34 C 0.69113(18) 0.4614(4) 0.34024(18) 0.0469(9) Uani 1 1 d . . . . .
C35 C 0.7229(2) 0.4126(5) 0.2869(2) 0.0581(11) Uani 1 1 d . . . . .
C36 C 0.7797(2) 0.3432(5) 0.2900(3) 0.0768(15) Uani 1 1 d . . . . .
H36 H 0.800033 0.313601 0.252945 0.092 Uiso 1 1 calc R U . . .
C37 C 0.8072(2) 0.3164(5) 0.3465(3) 0.0794(16) Uani 1 1 d . . . . .
H37 H 0.846644 0.267723 0.348417 0.095 Uiso 1 1 calc R U . . .
C38 C 0.7782(2) 0.3595(5) 0.4009(3) 0.0667(12) Uani 1 1 d . . . . .
H38 H 0.797276 0.340252 0.440057 0.080 Uiso 1 1 calc R U . . .
C39 C 0.72073(18) 0.4314(4) 0.39727(19) 0.0494(9) Uani 1 1 d . . . . .
H6 H 0.6076(19) 0.498(5) 0.3657(17) 0.070(15) Uiso 1 1 d 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'
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
O1 Cu1 O1 180.0 3_566 . ?
N1 Cu1 O1 89.93(10) 3_566 . ?
N1 Cu1 O1 90.07(10) 3_566 3_566 ?
N1 Cu1 O1 89.93(10) . 3_566 ?
N1 Cu1 O1 90.07(10) . . ?
N1 Cu1 N1 180.0 3_566 . ?
O3 Cu2 O3 180.0 . 3_666 ?
O3 Cu2 N4 89.77(12) . . ?
O3 Cu2 N4 89.77(12) 3_666 3_666 ?
O3 Cu2 N4 90.23(12) . 3_666 ?
O3 Cu2 N4 90.23(12) 3_666 . ?
N4 Cu2 N4 180.00(7) 3_666 . ?
C14 O1 Cu1 114.5(2) . . ?
C26 O3 Cu2 111.2(2) . . ?
C15 N1 Cu1 126.2(2) . . ?
C15 N1 C16 105.9(3) . . ?
C16 N1 Cu1 127.8(2) . . ?
C15 N2 C17 108.0(3) . . ?
C15 N2 C18 124.7(3) . . ?
C17 N2 C18 127.3(3) . . ?
C23 N3 C22 124.8(3) . . ?
C23 N3 C24 107.8(3) . . ?
C24 N3 C22 127.2(3) . . ?
C23 N4 Cu2 125.9(3) . . ?
C23 N4 C25 104.8(3) . . ?
C25 N4 Cu2 129.1(2) . . ?
C6 N5 H5 101.9 . . ?
C6 N5 C7 123.3(3) . . ?
C7 N5 H5 126.8 . . ?
C33 N6 H6 112(3) . . ?
C34 N6 C33 119.7(3) . . ?
C34 N6 H6 113(3) . . ?
C2 C1 Cl2 118.7(3) . . ?
C2 C1 C6 122.4(3) . . ?
C6 C1 Cl2 118.9(3) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 Cl1 119.4(3) . . ?
C4 C5 C6 122.8(3) . . ?
C6 C5 Cl1 117.8(3) . . ?
N5 C6 C1 122.3(3) . . ?
N5 C6 C5 121.8(3) . . ?
C1 C6 C5 115.7(3) . . ?
C8 C7 N5 121.9(3) . . ?
C8 C7 C12 119.9(3) . . ?
C12 C7 N5 118.1(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.1(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.5(3) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C13 121.2(3) . . ?
C11 C12 C7 118.4(3) . . ?
C11 C12 C13 120.4(3) . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.3(3) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
O1 C14 C13 114.8(3) . . ?
O2 C14 O1 124.0(3) . . ?
O2 C14 C13 121.2(3) . . ?
N1 C15 N2 110.6(3) . . ?
N1 C15 H15 124.7 . . ?
N2 C15 H15 124.7 . . ?
N1 C16 H16 125.2 . . ?
C17 C16 N1 109.6(3) . . ?
C17 C16 H16 125.2 . . ?
N2 C17 H17 127.1 . . ?
C16 C17 N2 105.9(3) . . ?
C16 C17 H17 127.1 . . ?
N2 C18 H18A 109.4 . . ?
N2 C18 H18B 109.4 . . ?
N2 C18 C19 111.1(3) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C18 C19 C20 111.3(3) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 113.0(3) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C20 C21 C22 113.8(3) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
N3 C22 C21 109.6(3) . . ?
N3 C22 H22A 109.7 . . ?
N3 C22 H22B 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N3 C23 N4 111.4(3) . . ?
N3 C23 H23 124.3 . . ?
N4 C23 H23 124.3 . . ?
N3 C24 H24 127.0 . . ?
C25 C24 N3 106.1(3) . . ?
C25 C24 H24 127.0 . . ?
N4 C25 H25 125.1 . . ?
C24 C25 N4 109.8(4) . . ?
C24 C25 H25 125.1 . . ?
O3 C26 C27 115.1(3) . . ?
O4 C26 O3 123.2(4) . . ?
O4 C26 C27 121.7(4) . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C26 C27 C28 114.3(3) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 C33 118.0(4) . . ?
C33 C28 C27 121.3(4) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.1(4) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.3(4) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 N6 118.5(3) . . ?
C32 C33 N6 121.6(3) . . ?
C32 C33 C28 119.8(3) . . ?
N6 C34 C35 121.3(4) . . ?
N6 C34 C39 122.7(3) . . ?
C39 C34 C35 116.0(4) . . ?
C34 C35 Cl4 118.1(3) . . ?
C36 C35 Cl4 119.7(4) . . ?
C36 C35 C34 122.3(5) . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(5) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 119.0(5) . . ?
C39 C38 H38 120.5 . . ?
C34 C39 Cl3 117.8(3) . . ?
C38 C39 Cl3 120.1(4) . . ?
C38 C39 C34 122.1(4) . . ?
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 1.966(2) . ?
Cu1 O1 1.965(2) 3_566 ?
Cu1 N1 1.953(2) . ?
Cu1 N1 1.953(2) 3_566 ?
Cu2 O3 1.949(3) . ?
Cu2 O3 1.949(3) 3_666 ?
Cu2 N4 1.989(3) 3_666 ?
Cu2 N4 1.989(3) . ?
Cl1 C5 1.736(3) . ?
Cl2 C1 1.734(4) . ?
Cl3 C39 1.733(4) . ?
Cl4 C35 1.735(5) . ?
O1 C14 1.289(4) . ?
O2 C14 1.237(4) . ?
O3 C26 1.294(5) . ?
O4 C26 1.240(5) . ?
N1 C15 1.326(4) . ?
N1 C16 1.378(4) . ?
N2 C15 1.338(4) . ?
N2 C17 1.375(4) . ?
N2 C18 1.470(4) . ?
N3 C22 1.473(4) . ?
N3 C23 1.329(5) . ?
N3 C24 1.359(5) . ?
N4 C23 1.331(5) . ?
N4 C25 1.371(5) . ?
N5 H5 0.9115 . ?
N5 C6 1.393(4) . ?
N5 C7 1.408(4) . ?
N6 C33 1.418(5) . ?
N6 C34 1.397(5) . ?
N6 H6 0.889(19) . ?
C1 C2 1.381(5) . ?
C1 C6 1.401(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(5) . ?
C5 C6 1.403(4) . ?
C7 C8 1.388(5) . ?
C7 C12 1.400(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(5) . ?
C12 C13 1.509(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.528(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.351(4) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.486(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.541(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.499(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.531(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.356(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.506(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.516(5) . ?
C28 C29 1.395(6) . ?
C28 C33 1.407(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(5) . ?
C34 C35 1.406(5) . ?
C34 C39 1.403(6) . ?
C35 C36 1.367(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.370(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(6) . ?
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 C14 O2 2.3(4) . . . . ?
Cu1 O1 C14 C13 179.85(19) . . . . ?
Cu1 N1 C15 N2 -176.7(2) . . . . ?
Cu1 N1 C16 C17 175.1(2) . . . . ?
Cu2 O3 C26 O4 -2.6(4) . . . . ?
Cu2 O3 C26 C27 175.6(3) . . . . ?
Cu2 N4 C23 N3 -176.5(2) . . . . ?
Cu2 N4 C25 C24 176.0(3) . . . . ?
Cl1 C5 C6 N5 -4.4(4) . . . . ?
Cl1 C5 C6 C1 -179.4(2) . . . . ?
Cl2 C1 C2 C3 -176.1(3) . . . . ?
Cl2 C1 C6 N5 0.9(4) . . . . ?
Cl2 C1 C6 C5 176.0(2) . . . . ?
Cl4 C35 C36 C37 -179.0(3) . . . . ?
O3 C26 C27 C28 -62.2(5) . . . . ?
O4 C26 C27 C28 116.0(4) . . . . ?
N1 C16 C17 N2 2.1(4) . . . . ?
N2 C18 C19 C20 170.6(3) . . . . ?
N3 C24 C25 N4 0.7(4) . . . . ?
N5 C7 C8 C9 179.1(3) . . . . ?
N5 C7 C12 C11 179.2(3) . . . . ?
N5 C7 C12 C13 -2.0(4) . . . . ?
N6 C34 C35 Cl4 0.9(5) . . . . ?
N6 C34 C35 C36 -179.3(4) . . . . ?
N6 C34 C39 Cl3 -1.8(5) . . . . ?
N6 C34 C39 C38 178.6(3) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C2 C1 C6 N5 -176.9(3) . . . . ?
C2 C1 C6 C5 -1.8(5) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 Cl1 -179.8(3) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C4 C5 C6 N5 176.2(3) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C6 N5 C7 C8 -14.6(5) . . . . ?
C6 N5 C7 C12 165.7(3) . . . . ?
C6 C1 C2 C3 1.7(5) . . . . ?
C7 N5 C6 C1 -63.2(4) . . . . ?
C7 N5 C6 C5 122.1(3) . . . . ?
C7 C8 C9 C10 1.6(5) . . . . ?
C7 C12 C13 C14 79.4(4) . . . . ?
C8 C7 C12 C11 -0.4(5) . . . . ?
C8 C7 C12 C13 178.4(3) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C9 C10 C11 C12 -1.6(6) . . . . ?
C10 C11 C12 C7 1.9(5) . . . . ?
C10 C11 C12 C13 -176.9(3) . . . . ?
C11 C12 C13 C14 -101.8(3) . . . . ?
C12 C7 C8 C9 -1.3(5) . . . . ?
C12 C13 C14 O1 -87.1(3) . . . . ?
C12 C13 C14 O2 90.5(3) . . . . ?
C15 N1 C16 C17 -1.1(4) . . . . ?
C15 N2 C17 C16 -2.3(4) . . . . ?
C15 N2 C18 C19 -109.7(4) . . . . ?
C16 N1 C15 N2 -0.4(4) . . . . ?
C17 N2 C15 N1 1.7(4) . . . . ?
C17 N2 C18 C19 70.6(5) . . . . ?
C18 N2 C15 N1 -178.1(3) . . . . ?
C18 N2 C17 C16 177.5(3) . . . . ?
C18 C19 C20 C21 57.2(4) . . . . ?
C19 C20 C21 C22 168.6(3) . . . . ?
C20 C21 C22 N3 54.8(4) . . . . ?
C22 N3 C23 N4 -175.2(3) . . . . ?
C22 N3 C24 C25 174.6(3) . . . . ?
C23 N3 C22 C21 70.8(5) . . . . ?
C23 N3 C24 C25 -0.4(4) . . . . ?
C23 N4 C25 C24 -0.7(4) . . . . ?
C24 N3 C22 C21 -103.4(4) . . . . ?
C24 N3 C23 N4 0.0(4) . . . . ?
C25 N4 C23 N3 0.5(4) . . . . ?
C26 C27 C28 C29 -99.9(5) . . . . ?
C26 C27 C28 C33 81.7(5) . . . . ?
C27 C28 C29 C30 -176.7(4) . . . . ?
C27 C28 C33 N6 -4.3(5) . . . . ?
C27 C28 C33 C32 175.3(3) . . . . ?
C28 C29 C30 C31 0.3(7) . . . . ?
C29 C28 C33 N6 177.2(3) . . . . ?
C29 C28 C33 C32 -3.2(5) . . . . ?
C29 C30 C31 C32 -1.2(7) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C31 C32 C33 N6 -178.0(3) . . . . ?
C31 C32 C33 C28 2.4(5) . . . . ?
C33 N6 C34 C35 -82.9(5) . . . . ?
C33 N6 C34 C39 99.2(4) . . . . ?
C33 C28 C29 C30 1.9(6) . . . . ?
C34 N6 C33 C28 177.3(3) . . . . ?
C34 N6 C33 C32 -2.3(5) . . . . ?
C34 C35 C36 C37 1.1(7) . . . . ?
C35 C34 C39 Cl3 -179.8(3) . . . . ?
C35 C34 C39 C38 0.7(5) . . . . ?
C35 C36 C37 C38 -0.3(7) . . . . ?
C36 C37 C38 C39 -0.4(6) . . . . ?
C37 C38 C39 Cl3 -179.4(3) . . . . ?
C37 C38 C39 C34 0.2(6) . . . . ?
C39 C34 C35 Cl4 178.9(3) . . . . ?
C39 C34 C35 C36 -1.3(6) . . . . ?
