#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:33:42 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289652 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570270.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_1570270
loop_
_publ_author_name
'Haldar, Rajashi'
'Kumar, Ajay'
'Mandal, Dipankar'
'Shanmugam, Maheswaran'
_publ_section_title
;
 Deciphering the anisotropic energy harvesting responses of an above room
 temperature molecular ferroelectric copper(II) complex single crystal.
;
_journal_issue                   2
_journal_name_full               'Materials horizons'
_journal_page_first              454
_journal_page_last               459
_journal_paper_doi               10.1039/d3mh01336g
_journal_volume                  11
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C38 H38 Cu2 N6 O5, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C38 H42 Cl2 Cu2 N6 O15'
_chemical_formula_weight         1020.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-24
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2023-07-25 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.650(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4947(2)
_cell_length_b                   15.7979(3)
_cell_length_c                   14.4936(3)
_cell_measurement_reflns_used    10764
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      22.6430
_cell_measurement_theta_min      1.9120
_cell_volume                     2169.58(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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      air
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -70.01 161.99   1.00    2.00  13.01 -15.82 -31.50    --   232
  2  ω   -115.72  16.28   1.00    2.00    --  -15.82 -59.25  71.08  132
  3  ω   -115.72  16.28   1.00    2.00    --  -15.82 -59.25 173.08  132
  4  ω    -60.47  -0.47   1.00    2.00    --   -7.91  94.56 -34.84   60
  5  φ   -154.56  37.44   1.00    2.00  75.04 -15.82  31.50    --   192
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0222051000
_diffrn_orient_matrix_UB_12      -0.0290485000
_diffrn_orient_matrix_UB_13      0.0334627000
_diffrn_orient_matrix_UB_21      -0.0441214000
_diffrn_orient_matrix_UB_22      -0.0204406000
_diffrn_orient_matrix_UB_23      -0.0344592000
_diffrn_orient_matrix_UB_31      0.0563066000
_diffrn_orient_matrix_UB_32      -0.0274542000
_diffrn_orient_matrix_UB_33      -0.0097414000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36696
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.909
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.241
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 2934 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         7648
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0382
_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)+(0.0493P)²+0.8654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6869
_reflns_number_total             7648
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3mh01336g2.cif
_cod_data_source_block           ms_rh_cu2_rt_autored
_cod_depositor_comments
'Adding full bibliography for 1570270--1570271.cif.'
_cod_database_code               1570270
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Cu Cl'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 90.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.20
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O2S(H2SA,H2SB), O1S(H1SA,H1SB)
2.b Rotating group:
 O13(H13C,H13D)
2.c Ternary CH refined with riding coordinates:
 C12(H12), C31(H31)
2.d Secondary CH2 refined with riding coordinates:
 N31(H31A,H31B), N11(H11A,H11B), C13(H13A,H13B), C32(H32A,H32B)
2.e Aromatic/amide H refined with riding coordinates:
 C39(H39), C34(H34), C48(H48), C20(H20), C29(H29), C38(H38), C15(H15),
 C17(H17), C35(H35), C42(H42), C19(H19), C23(H23), C40(H40), C47(H47), C37(H37),
  C26(H26), C16(H16), C28(H28), C27(H27), C18(H18), C41(H41), C21(H21),
 C22(H22), C46(H46), C36(H36), C45(H45)
;
_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 1.396
_oxdiff_exptl_absorpt_empirical_full_min 0.733
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Cu01 Cu 0.56961(7) 0.47317(4) 0.49742(4) 0.03725(18) Uani 1 1 d . . . . .
Cu1 Cu 0.74657(7) 0.52426(4) 0.83619(4) 0.03830(18) Uani 1 1 d . . . . .
Cl11 Cl 0.95827(19) 0.82702(11) 0.92341(11) 0.0563(4) Uani 1 1 d . . . . .
Cl12 Cl 0.11514(19) 0.24004(12) 0.60232(14) 0.0643(5) Uani 1 1 d . . . . .
O11 O 0.6678(4) 0.4943(2) 0.7147(3) 0.0409(9) Uani 1 1 d . . . . .
O31 O 0.3839(4) 0.4927(3) 0.5410(3) 0.0458(10) Uani 1 1 d . . . . .
O12 O 0.6530(5) 0.3891(3) 0.6129(3) 0.0445(10) Uani 1 1 d . . . . .
N33 N 0.7520(5) 0.4529(3) 0.4412(3) 0.0426(12) Uani 1 1 d . . . . .
N22 N 0.8143(6) 0.5653(3) 0.9605(3) 0.0444(12) Uani 1 1 d . . . . .
N32 N 0.5062(5) 0.3869(3) 0.4018(3) 0.0385(11) Uani 1 1 d . . . . .
N21 N 0.5699(5) 0.5809(3) 0.8719(3) 0.0427(12) Uani 1 1 d . . . . .
O32 O 0.2465(6) 0.5898(4) 0.5984(4) 0.0747(15) Uani 1 1 d . . . . .
N31 N 0.6077(5) 0.5915(3) 0.5458(3) 0.0429(12) Uani 1 1 d . . . . .
H31A H 0.651759 0.589318 0.601856 0.051 Uiso 1 1 calc R . . . .
H31B H 0.662204 0.619383 0.508431 0.051 Uiso 1 1 calc R . . . .
C11 C 0.7005(6) 0.4204(4) 0.6855(4) 0.0379(13) Uani 1 1 d . . . . .
N11 N 0.8806(5) 0.4306(3) 0.8132(3) 0.0370(10) Uani 1 1 d . . . . .
H11A H 0.956327 0.450751 0.787433 0.044 Uiso 1 1 calc R . . . .
H11B H 0.908524 0.405408 0.866165 0.044 Uiso 1 1 calc R . . . .
C13 C 0.7249(7) 0.3023(4) 0.8026(5) 0.0481(15) Uani 1 1 d . . . . .
H13A H 0.683611 0.261889 0.758295 0.058 Uiso 1 1 calc R . . . .
H13B H 0.792244 0.271867 0.843366 0.058 Uiso 1 1 calc R . . . .
C43 C 0.6026(7) 0.3691(4) 0.3417(4) 0.0436(14) Uani 1 1 d . . . . .
O31A O 0.9718(7) 0.8433(5) 1.0192(4) 0.091(2) Uani 1 1 d . . . . .
O13 O 0.8703(7) 0.6329(3) 0.7778(4) 0.0828(18) Uani 1 1 d . . . . .
H13C H 0.878605 0.686693 0.817087 0.124 Uiso 1 1 d GR . . . .
H13D H 0.980092 0.626553 0.771846 0.124 Uiso 1 1 d GR . . . .
O2S O 0.1052(8) 0.4664(4) 0.6938(5) 0.103(2) Uani 1 1 d . . . . .
H2SA H 0.125134 0.510875 0.664277 0.155 Uiso 1 1 d G . . . .
H2SB H 0.136392 0.426078 0.662112 0.155 Uiso 1 1 d G . . . .
C39 C 0.3763(7) 0.3564(4) 0.3881(5) 0.0538(17) Uani 1 1 d . . . . .
H39 H 0.309873 0.368081 0.430818 0.065 Uiso 1 1 calc R . . . .
C30 C 0.3590(7) 0.5670(4) 0.5654(4) 0.0482(15) Uani 1 1 d . . . . .
O41A O 0.8427(8) 0.7684(5) 0.9079(5) 0.117(3) Uani 1 1 d . . . . .
C34 C 0.5196(8) 0.6111(5) 0.3215(5) 0.0573(18) Uani 1 1 d . . . . .
H34 H 0.610645 0.629926 0.337878 0.069 Uiso 1 1 calc R . . . .
C44 C 0.7446(6) 0.4029(4) 0.3668(4) 0.0452(14) Uani 1 1 d . . . . .
C33 C 0.4096(7) 0.6340(4) 0.3757(4) 0.0476(15) Uani 1 1 d . . . . .
C12 C 0.8049(6) 0.3692(4) 0.7499(4) 0.0384(13) Uani 1 1 d . . . . .
H12 H 0.873358 0.340887 0.712553 0.046 Uiso 1 1 calc R . . . .
C48 C 0.8785(6) 0.4828(5) 0.4747(5) 0.0566(16) Uani 1 1 d . . . . .
H48 H 0.882584 0.516635 0.527286 0.068 Uiso 1 1 calc R . . . .
C14 C 0.6098(7) 0.3359(4) 0.8592(4) 0.0444(14) Uani 1 1 d . . . . .
C24 C 0.5800(7) 0.6170(4) 0.9559(4) 0.0464(15) Uani 1 1 d . . . . .
O31B O -0.0196(9) 0.2677(7) 0.5717(7) 0.165(4) Uani 1 1 d . . . . .
C20 C 0.4450(7) 0.5803(4) 0.8231(5) 0.0537(16) Uani 1 1 d . . . . .
H20 H 0.437580 0.552830 0.766237 0.064 Uiso 1 1 calc R . . . .
C29 C 0.9489(8) 0.5592(5) 0.9968(5) 0.0620(19) Uani 1 1 d . . . . .
H29 H 1.014907 0.529105 0.965201 0.074 Uiso 1 1 calc R . . . .
C25 C 0.7203(8) 0.6116(4) 1.0047(4) 0.0475(16) Uani 1 1 d . . . . .
C38 C 0.2755(8) 0.6032(5) 0.3475(5) 0.063(2) Uani 1 1 d . . . . .
H38 H 0.199444 0.616038 0.382458 0.076 Uiso 1 1 calc R . . . .
C15 C 0.6380(8) 0.3639(4) 0.9500(5) 0.0534(16) Uani 1 1 d . . . . .
H15 H 0.729722 0.362129 0.976605 0.064 Uiso 1 1 calc R . . . .
O11A O 1.0733(9) 0.7917(9) 0.8889(5) 0.176(5) Uani 1 1 d . . . . .
C32 C 0.4318(8) 0.6861(4) 0.4614(5) 0.0551(17) Uani 1 1 d . . . . .
H32A H 0.346216 0.717741 0.470269 0.066 Uiso 1 1 calc R . . . .
H32B H 0.506420 0.726670 0.452474 0.066 Uiso 1 1 calc R . . . .
C17 C 0.3960(10) 0.3977(6) 0.9635(7) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.324712 0.417410 0.999047 0.089 Uiso 1 1 calc R . . . .
C31 C 0.4709(7) 0.6347(4) 0.5501(4) 0.0459(15) Uani 1 1 d . . . . .
H31 H 0.476081 0.673322 0.603047 0.055 Uiso 1 1 calc R . . . .
C35 C 0.4961(10) 0.5613(5) 0.2443(5) 0.075(2) Uani 1 1 d . . . . .
H35 H 0.570931 0.546654 0.209129 0.090 Uiso 1 1 calc R . . . .
C42 C 0.5693(9) 0.3206(5) 0.2634(5) 0.0600(19) Uani 1 1 d . . . . .
H42 H 0.637616 0.308544 0.222108 0.072 Uiso 1 1 calc R . . . .
C19 C 0.4712(8) 0.3420(5) 0.8209(5) 0.0603(18) Uani 1 1 d . . . . .
H19 H 0.449711 0.325731 0.759948 0.072 Uiso 1 1 calc R . . . .
C23 C 0.4658(9) 0.6556(5) 0.9919(6) 0.068(2) Uani 1 1 d . . . . .
H23 H 0.474866 0.680498 1.050100 0.081 Uiso 1 1 calc R . . . .
O1S O 1.0042(9) 0.6747(6) 0.6280(6) 0.136(4) Uani 1 1 d . . . . .
H1SA H 1.006611 0.705454 0.580027 0.203 Uiso 1 1 d G . . . .
H1SB H 1.090342 0.664941 0.643956 0.203 Uiso 1 1 d G . . . .
C40 C 0.3378(9) 0.3075(4) 0.3113(6) 0.070(2) Uani 1 1 d . . . . .
H40 H 0.246509 0.286247 0.302837 0.085 Uiso 1 1 calc R . . . .
O11B O 0.1939(10) 0.2275(9) 0.5297(7) 0.172(4) Uani 1 1 d . . . . .
C47 C 1.0000(7) 0.4648(6) 0.4338(6) 0.074(2) Uani 1 1 d . . . . .
H47 H 1.086305 0.485182 0.458383 0.089 Uiso 1 1 calc R . . . .
C37 C 0.2542(10) 0.5556(6) 0.2716(6) 0.085(3) Uani 1 1 d . . . . .
H37 H 0.163216 0.537489 0.254037 0.102 Uiso 1 1 calc R . . . .
C26 C 0.7621(11) 0.6518(5) 1.0880(5) 0.073(2) Uani 1 1 d . . . . .
H26 H 0.697367 0.684052 1.118335 0.087 Uiso 1 1 calc R . . . .
C16 C 0.5301(10) 0.3941(5) 1.0001(5) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.550188 0.412492 1.060489 0.081 Uiso 1 1 calc R . . . .
C28 C 0.9891(11) 0.5968(6) 1.0798(6) 0.078(3) Uani 1 1 d . . . . .
H28 H 1.080789 0.589657 1.105088 0.093 Uiso 1 1 calc R . . . .
C27 C 0.8975(11) 0.6440(6) 1.1249(6) 0.080(3) Uani 1 1 d . . . . .
H27 H 0.925851 0.670710 1.180174 0.096 Uiso 1 1 calc R . . . .
C18 C 0.3647(9) 0.3726(5) 0.8748(7) 0.076(2) Uani 1 1 d . . . . .
H18 H 0.272160 0.375783 0.849769 0.092 Uiso 1 1 calc R . . . .
O21B O 0.1761(12) 0.2874(6) 0.6751(7) 0.180(5) Uani 1 1 d . . . . .
C41 C 0.4349(10) 0.2907(5) 0.2479(6) 0.071(2) Uani 1 1 d . . . . .
H41 H 0.409799 0.259409 0.195086 0.085 Uiso 1 1 calc R . . . .
C21 C 0.3277(8) 0.6193(5) 0.8545(6) 0.070(2) Uani 1 1 d . . . . .
H21 H 0.243137 0.620254 0.818367 0.084 Uiso 1 1 calc R . . . .
C22 C 0.3378(10) 0.6571(5) 0.9413(6) 0.074(2) Uani 1 1 d . . . . .
H22 H 0.259677 0.682912 0.964820 0.089 Uiso 1 1 calc R . . . .
C46 C 0.9922(9) 0.4159(6) 0.3556(7) 0.084(3) Uani 1 1 d . . . . .
H46 H 1.073604 0.404220 0.325446 0.101 Uiso 1 1 calc R . . . .
C36 C 0.3627(11) 0.5330(6) 0.2190(5) 0.082(3) Uani 1 1 d . . . . .
H36 H 0.346240 0.499022 0.167011 0.098 Uiso 1 1 calc R . . . .
C45 C 0.8645(9) 0.3838(6) 0.3213(6) 0.076(2) Uani 1 1 d . . . . .
H45 H 0.858870 0.350054 0.268669 0.091 Uiso 1 1 calc R . . . .
O41B O 0.1046(14) 0.1574(6) 0.6338(9) 0.185(5) Uani 1 1 d . . . . .
O21A O 0.9116(11) 0.8985(5) 0.8749(6) 0.137(3) 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 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O31 Cu01 O12 97.86(17) . . ?
O31 Cu01 N33 174.83(19) . . ?
O31 Cu01 N32 95.40(19) . . ?
O31 Cu01 N31 83.43(19) . . ?
N33 Cu01 O12 86.26(18) . . ?
N33 Cu01 N32 80.7(2) . . ?
N33 Cu01 N31 98.6(2) . . ?
N32 Cu01 O12 100.91(17) . . ?
N32 Cu01 N31 155.00(19) . . ?
N31 Cu01 O12 103.99(17) . . ?
O11 Cu1 N22 174.08(18) . . ?
O11 Cu1 N21 93.62(19) . . ?
O11 Cu1 N11 83.09(17) . . ?
O11 Cu1 O13 91.43(19) . . ?
N22 Cu1 N21 81.2(2) . . ?
N22 Cu1 N11 102.8(2) . . ?
N22 Cu1 O13 86.9(2) . . ?
N21 Cu1 O13 102.8(2) . . ?
N11 Cu1 N21 158.6(2) . . ?
N11 Cu1 O13 98.5(2) . . ?
O31A Cl11 O41A 107.0(4) . . ?
O11A Cl11 O31A 114.5(5) . . ?
O11A Cl11 O41A 107.6(7) . . ?
O11A Cl11 O21A 112.8(6) . . ?
O21A Cl11 O31A 110.9(5) . . ?
O21A Cl11 O41A 103.2(6) . . ?
O11B Cl12 O31B 109.9(7) . . ?
O11B Cl12 O21B 116.7(8) . . ?
O11B Cl12 O41B 100.1(8) . . ?
O21B Cl12 O31B 113.7(6) . . ?
O41B Cl12 O31B 108.3(8) . . ?
O41B Cl12 O21B 107.0(7) . . ?
C11 O11 Cu1 115.8(3) . . ?
C30 O31 Cu01 115.7(4) . . ?
C11 O12 Cu01 119.7(4) . . ?
C44 N33 Cu01 115.1(4) . . ?
C44 N33 C48 119.8(5) . . ?
C48 N33 Cu01 125.1(4) . . ?
C29 N22 Cu1 125.0(5) . . ?
C25 N22 Cu1 115.1(4) . . ?
C25 N22 C29 119.4(6) . . ?
C43 N32 Cu01 114.0(4) . . ?
C39 N32 Cu01 125.8(4) . . ?
C39 N32 C43 119.6(5) . . ?
C24 N21 Cu1 114.3(4) . . ?
C20 N21 Cu1 126.1(4) . . ?
C20 N21 C24 119.4(6) . . ?
C31 N31 Cu01 107.7(4) . . ?
O11 C11 C12 115.8(5) . . ?
O12 C11 O11 124.5(5) . . ?
O12 C11 C12 119.7(5) . . ?
C12 N11 Cu1 107.4(3) . . ?
C14 C13 C12 115.3(5) . . ?
N32 C43 C44 114.7(5) . . ?
N32 C43 C42 121.4(6) . . ?
C42 C43 C44 123.9(6) . . ?
N32 C39 C40 121.2(7) . . ?
O31 C30 C31 117.9(5) . . ?
O32 C30 O31 123.9(6) . . ?
O32 C30 C31 118.2(6) . . ?
C35 C34 C33 121.2(7) . . ?
N33 C44 C43 114.4(5) . . ?
N33 C44 C45 120.7(7) . . ?
C45 C44 C43 124.8(7) . . ?
C34 C33 C38 116.5(7) . . ?
C34 C33 C32 122.7(6) . . ?
C38 C33 C32 120.8(7) . . ?
N11 C12 C11 107.3(4) . . ?
N11 C12 C13 112.2(5) . . ?
C13 C12 C11 110.0(5) . . ?
N33 C48 C47 122.0(7) . . ?
C15 C14 C13 121.5(6) . . ?
C15 C14 C19 118.1(6) . . ?
C19 C14 C13 120.4(6) . . ?
N21 C24 C25 115.0(5) . . ?
N21 C24 C23 121.3(7) . . ?
C23 C24 C25 123.7(6) . . ?
N21 C20 C21 122.0(7) . . ?
N22 C29 C28 120.8(8) . . ?
N22 C25 C24 114.2(5) . . ?
N22 C25 C26 119.8(7) . . ?
C26 C25 C24 126.0(7) . . ?
C37 C38 C33 121.5(8) . . ?
C16 C15 C14 120.1(7) . . ?
C33 C32 C31 114.6(5) . . ?
C16 C17 C18 120.3(8) . . ?
N31 C31 C30 107.7(5) . . ?
N31 C31 C32 112.0(5) . . ?
C30 C31 C32 110.8(5) . . ?
C36 C35 C34 120.3(8) . . ?
C41 C42 C43 119.1(7) . . ?
C14 C19 C18 119.7(7) . . ?
C24 C23 C22 119.7(7) . . ?
C41 C40 C39 119.5(7) . . ?
C48 C47 C46 118.4(7) . . ?
C38 C37 C36 121.7(8) . . ?
C27 C26 C25 120.3(8) . . ?
C17 C16 C15 121.4(8) . . ?
C27 C28 C29 120.9(8) . . ?
C28 C27 C26 118.7(7) . . ?
C17 C18 C19 120.3(8) . . ?
C42 C41 C40 119.1(7) . . ?
C20 C21 C22 118.7(8) . . ?
C23 C22 C21 118.8(7) . . ?
C47 C46 C45 120.4(7) . . ?
C37 C36 C35 118.8(8) . . ?
C46 C45 C44 118.7(8) . . ?
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
Cu01 O31 1.936(4) . ?
Cu01 O12 2.242(4) . ?
Cu01 N33 1.986(5) . ?
Cu01 N32 2.008(5) . ?
Cu01 N31 2.021(5) . ?
Cu1 O11 1.928(4) . ?
Cu1 N22 1.982(5) . ?
Cu1 N21 1.998(5) . ?
Cu1 N11 1.993(4) . ?
Cu1 O13 2.273(5) . ?
Cl11 O31A 1.409(5) . ?
Cl11 O41A 1.442(7) . ?
Cl11 O11A 1.351(7) . ?
Cl11 O21A 1.388(7) . ?
Cl12 O31B 1.397(8) . ?
Cl12 O11B 1.344(8) . ?
Cl12 O21B 1.389(8) . ?
Cl12 O41B 1.389(9) . ?
O11 C11 1.286(7) . ?
O31 C30 1.253(7) . ?
O12 C11 1.223(7) . ?
N33 C44 1.336(8) . ?
N33 C48 1.352(8) . ?
N22 C29 1.354(9) . ?
N22 C25 1.348(8) . ?
N32 C43 1.333(8) . ?
N32 C39 1.328(8) . ?
N21 C24 1.343(8) . ?
N21 C20 1.342(8) . ?
O32 C30 1.251(8) . ?
N31 C31 1.472(8) . ?
C11 C12 1.546(8) . ?
N11 C12 1.488(7) . ?
C13 C12 1.534(8) . ?
C13 C14 1.505(9) . ?
C43 C44 1.474(9) . ?
C43 C42 1.389(9) . ?
C39 C40 1.384(10) . ?
C30 C31 1.533(9) . ?
C34 C33 1.394(10) . ?
C34 C35 1.375(11) . ?
C44 C45 1.384(9) . ?
C33 C38 1.400(10) . ?
C33 C32 1.494(9) . ?
C48 C47 1.360(10) . ?
C14 C15 1.398(9) . ?
C14 C19 1.398(9) . ?
C24 C25 1.470(10) . ?
C24 C23 1.375(10) . ?
C20 C21 1.375(10) . ?
C29 C28 1.374(11) . ?
C25 C26 1.398(10) . ?
C38 C37 1.338(12) . ?
C15 C16 1.379(10) . ?
C32 C31 1.546(9) . ?
C17 C16 1.349(12) . ?
C17 C18 1.360(12) . ?
C35 C36 1.371(12) . ?
C42 C41 1.365(11) . ?
C19 C18 1.403(11) . ?
C23 C22 1.379(12) . ?
C40 C41 1.369(12) . ?
C47 C46 1.371(12) . ?
C37 C36 1.367(13) . ?
C26 C27 1.367(12) . ?
C28 C27 1.346(13) . ?
C21 C22 1.391(12) . ?
C46 C45 1.377(13) . ?
