#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:26:22 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716320.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_7716320
loop_
_publ_author_name
'Kim, Dongwon'
'Kim, Gyeongmin'
'Kim, Gyeongwoo'
'Park, Junmyeong'
'Han, Jihun'
'Hossain, Mohammad Mozammal'
'Jung, Ok-Sang'
'Lee, Young-A'
_publ_section_title
;
 M(II) effect on encapsulation of guests into a series of
 M₃L₂ chiral cages: enantio-recognition.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10704
_journal_page_last               10711
_journal_paper_doi               10.1039/d4dt01198h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C222 H196 N24 O56 Cu6, 12(ClO4), 14(C3H6O)'
_chemical_formula_sum            'C264 H300 Cl12 Cu6 N24 O118'
_chemical_formula_weight         6503.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   22.963(5)
_cell_length_b                   24.980(5)
_cell_length_c                   14.527(3)
_cell_measurement_reflns_used    164467
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     8333(3)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53126
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         1.597
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             3374
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.382
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 4179 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         13864
_refine_ls_number_restraints     1479
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0592
_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)+(0.1321P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1765
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                10942
_reflns_number_total             13864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01198h2.cif
_cod_data_source_block           Cu3_rsL2_sq
_cod_depositor_comments
'Adding full bibliography for 7716315--7716324.cif.'
_cod_database_code               7716320
_shelx_shelxl_version_number     2019/3
_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_min   0.814
_shelx_estimated_absorpt_t_max   0.948
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -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
Cu1 Cu 0.500000 0.500000 0.05674(7) 0.0591(3) Uani 1 2 d S TU P . .
N2 N 0.5898(3) 0.3614(2) 0.6541(4) 0.0648(13) Uani 1 1 d . U . . .
O2 O 0.6546(2) 0.52388(18) 0.7919(3) 0.0691(12) Uani 1 1 d . U . . .
N1 N 0.6934(3) 0.5744(2) 0.6386(4) 0.0639(13) Uani 1 1 d . U . . .
H1 H 0.716790 0.547098 0.634039 0.077 Uiso 1 1 calc R U . . .
O1 O 0.6240(2) 0.62376(18) 0.5692(3) 0.0758(13) Uani 1 1 d . U . . .
Cu2 Cu 0.53192(4) 0.32099(3) 0.57947(6) 0.0648(2) Uani 1 1 d . U . . .
N3 N 0.7282(3) 0.3883(2) 0.3523(4) 0.0658(13) Uani 1 1 d . U . . .
H3 H 0.742517 0.408356 0.308877 0.079 Uiso 1 1 calc R U . . .
O3 O 0.5725(3) 0.5247(2) 0.7044(4) 0.0788(13) Uani 1 1 d . U . . .
N4 N 0.5716(2) 0.4556(2) 0.0628(4) 0.0624(12) Uani 1 1 d . U . . .
O4 O 0.6709(2) 0.38547(17) 0.4755(3) 0.0693(12) Uani 1 1 d . U . . .
N5 N 0.6878(3) 0.6264(2) 0.2167(4) 0.0630(13) Uani 1 1 d . U . . .
H5 H 0.701858 0.641944 0.265458 0.076 Uiso 1 1 calc R U . . .
O5 O 0.6856(2) 0.32580(18) 0.2132(3) 0.0711(11) Uani 1 1 d . U . . .
N6 N 0.5278(3) 0.7104(2) 0.4972(4) 0.0648(13) Uani 1 1 d . U . . .
O6 O 0.6030(3) 0.3535(2) 0.2827(4) 0.0833(14) Uani 1 1 d . U . . .
O7 O 0.6445(2) 0.55281(18) 0.1583(3) 0.0707(12) Uani 1 1 d . U . . .
O8 O 0.6224(2) 0.71734(19) 0.2049(4) 0.0762(12) Uani 1 1 d . U . . .
O9 O 0.5477(2) 0.6592(2) 0.2236(4) 0.0864(15) Uani 1 1 d . U . . .
Cl1B Cl 0.49989(9) 0.66071(7) -0.10370(12) 0.0735(4) Uani 1 1 d . U . . .
Cl2B Cl 0.77838(15) 0.70469(14) 0.4382(2) 0.1297(10) Uani 1 1 d . U . . .
C1 C 0.6756(3) 0.4993(3) 0.4853(4) 0.0588(13) Uani 1 1 d . U . . .
H1Z H 0.676990 0.481788 0.542447 0.071 Uiso 1 1 calc R U . . .
C2 C 0.6832(3) 0.4697(2) 0.4051(5) 0.0585(14) Uani 1 1 d . U . . .
C3 C 0.6789(3) 0.4964(2) 0.3204(4) 0.0556(13) Uani 1 1 d . U . . .
H3Z H 0.681952 0.476610 0.265571 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6701(3) 0.5507(2) 0.3159(4) 0.0595(14) Uani 1 1 d . U . . .
C5 C 0.6628(3) 0.5797(2) 0.3986(4) 0.0579(14) Uani 1 1 d . U . . .
H5A H 0.655707 0.616727 0.396528 0.069 Uiso 1 1 calc R U . . .
C6 C 0.6661(3) 0.5536(2) 0.4829(5) 0.0586(14) Uani 1 1 d . U . . .
C7 C 0.6591(3) 0.5869(2) 0.5661(4) 0.0574(14) Uani 1 1 d . U . . .
C8 C 0.6927(3) 0.6044(3) 0.7225(5) 0.0679(16) Uani 1 1 d . U . . .
H8 H 0.680165 0.641405 0.708447 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6524(3) 0.5816(3) 0.7968(5) 0.0688(16) Uani 1 1 d . U . . .
H9 H 0.612211 0.595742 0.792256 0.083 Uiso 1 1 calc R U . . .
C10 C 0.6822(4) 0.5960(3) 0.8900(5) 0.080(2) Uani 1 1 d . U . . .
H10A H 0.666169 0.629200 0.915616 0.096 Uiso 1 1 calc R U . . .
H10B H 0.677395 0.567146 0.935012 0.096 Uiso 1 1 calc R U . . .
C11 C 0.7452(4) 0.6029(3) 0.8637(5) 0.0763(19) Uani 1 1 d . U . . .
C12 C 0.7520(3) 0.6068(3) 0.7694(5) 0.0730(18) Uani 1 1 d . U . . .
C13 C 0.8054(4) 0.6141(3) 0.7300(7) 0.088(2) Uani 1 1 d . U . . .
H13 H 0.809177 0.615163 0.665634 0.105 Uiso 1 1 calc R U . . .
C14 C 0.8515(5) 0.6195(4) 0.7827(8) 0.107(3) Uani 1 1 d . U . . .
H14 H 0.887921 0.627714 0.756601 0.128 Uiso 1 1 calc R U . . .
C15 C 0.8459(5) 0.6128(5) 0.8815(9) 0.115(3) Uani 1 1 d . U . . .
H15 H 0.879350 0.612046 0.918920 0.138 Uiso 1 1 calc R U . . .
C16 C 0.7920(4) 0.6075(4) 0.9201(7) 0.093(2) Uani 1 1 d . U . . .
H16 H 0.787406 0.607022 0.984360 0.112 Uiso 1 1 calc R U . . .
C17 C 0.6125(3) 0.5006(3) 0.7349(5) 0.0710(16) Uani 1 1 d . U . . .
C18 C 0.6239(3) 0.4431(3) 0.7209(5) 0.0657(16) Uani 1 1 d . U . . .
C19 C 0.5839(3) 0.4137(3) 0.6746(5) 0.0660(16) Uani 1 1 d . U . . .
H19 H 0.549653 0.431041 0.655388 0.079 Uiso 1 1 calc R U . . .
C20 C 0.6381(3) 0.3378(3) 0.6851(6) 0.0753(19) Uani 1 1 d . U . . .
H20 H 0.643444 0.301142 0.673233 0.090 Uiso 1 1 calc R U . . .
C21 C 0.6806(4) 0.3647(3) 0.7338(6) 0.080(2) Uani 1 1 d . U . . .
H21 H 0.713877 0.346363 0.754478 0.096 Uiso 1 1 calc R U . . .
C22 C 0.6746(3) 0.4163(3) 0.7514(6) 0.0767(19) Uani 1 1 d . U . . .
H22 H 0.703638 0.434909 0.783868 0.092 Uiso 1 1 calc R U . . .
C23 C 0.6936(3) 0.4108(2) 0.4143(5) 0.0633(15) Uani 1 1 d . U . . .
C24 C 0.7434(3) 0.3324(2) 0.3532(5) 0.0687(16) Uani 1 1 d . U . . .
H24 H 0.743185 0.319746 0.417736 0.082 Uiso 1 1 calc R U . . .
C25 C 0.7025(3) 0.2956(3) 0.2955(5) 0.0718(17) Uani 1 1 d . U . . .
H25 H 0.668362 0.283074 0.331234 0.086 Uiso 1 1 calc R U . . .
C26 C 0.7400(4) 0.2501(3) 0.2622(7) 0.090(2) Uani 1 1 d . U . . .
H26A H 0.728209 0.238386 0.200588 0.108 Uiso 1 1 calc R U . . .
H26B H 0.738017 0.219535 0.304454 0.108 Uiso 1 1 calc R U . . .
C27 C 0.8018(4) 0.2749(3) 0.2610(5) 0.079(2) Uani 1 1 d . U . . .
C28 C 0.8030(3) 0.3213(3) 0.3120(5) 0.0733(17) Uani 1 1 d . U . . .
C29 C 0.8526(4) 0.3512(4) 0.3182(7) 0.097(3) Uani 1 1 d . U . . .
H29 H 0.852285 0.384093 0.349579 0.117 Uiso 1 1 calc R U . . .
C30 C 0.9039(4) 0.3325(5) 0.2778(9) 0.115(3) Uani 1 1 d . U . . .
H30 H 0.939218 0.350795 0.286433 0.138 Uiso 1 1 calc R U . . .
C31 C 0.9015(5) 0.2858(5) 0.2236(8) 0.108(3) Uani 1 1 d . U . . .
H31 H 0.935204 0.274586 0.192224 0.129 Uiso 1 1 calc R U . . .
C32 C 0.8507(5) 0.2555(4) 0.2154(7) 0.094(3) Uani 1 1 d . U . . .
H32 H 0.849561 0.223769 0.180766 0.113 Uiso 1 1 calc R U . . .
C33 C 0.6378(3) 0.3553(3) 0.2177(5) 0.0661(16) Uani 1 1 d . U . . .
C34 C 0.6301(3) 0.3916(3) 0.1407(5) 0.0646(15) Uani 1 1 d . U . . .
C35 C 0.6744(3) 0.3976(3) 0.0722(5) 0.0709(17) Uani 1 1 d D U . . .
H35 H 0.708689 0.377155 0.074636 0.085 Uiso 1 1 calc R U . . .
C36 C 0.6655(4) 0.4340(3) 0.0028(5) 0.0772(19) Uani 1 1 d . U . . .
H36 H 0.694333 0.439631 -0.042076 0.093 Uiso 1 1 calc R U . . .
C37 C 0.6148(3) 0.4616(3) -0.0006(5) 0.0698(17) Uani 1 1 d . U . . .
H37 H 0.609141 0.486057 -0.048949 0.084 Uiso 1 1 calc R U . . .
C38 C 0.5802(3) 0.4201(2) 0.1307(5) 0.0619(15) Uani 1 1 d . U . . .
H38 H 0.550080 0.414703 0.173570 0.074 Uiso 1 1 calc R U . . .
C39 C 0.6671(3) 0.5766(2) 0.2248(4) 0.0562(14) Uani 1 1 d . U . . .
C40 C 0.6881(3) 0.6560(3) 0.1300(5) 0.0690(17) Uani 1 1 d . U . . .
H40 H 0.688391 0.630230 0.078152 0.083 Uiso 1 1 calc R U . . .
C41 C 0.6377(4) 0.6943(3) 0.1179(5) 0.0740(18) Uani 1 1 d . U . . .
H41 H 0.603981 0.676754 0.088089 0.089 Uiso 1 1 calc R U . . .
C42 C 0.6610(4) 0.7408(3) 0.0602(6) 0.091(2) Uani 1 1 d . U . . .
H42A H 0.644145 0.774918 0.080081 0.109 Uiso 1 1 calc R U . . .
H42B H 0.652766 0.735453 -0.005335 0.109 Uiso 1 1 calc R U . . .
C43 C 0.7265(4) 0.7388(3) 0.0794(6) 0.088(2) Uani 1 1 d . U . . .
C44 C 0.7404(4) 0.6929(3) 0.1215(5) 0.0742(18) Uani 1 1 d . U . . .
C45 C 0.7992(4) 0.6827(4) 0.1433(6) 0.094(2) Uani 1 1 d . U . . .
H45 H 0.810349 0.650133 0.170354 0.112 Uiso 1 1 calc R U . . .
C46 C 0.8392(6) 0.7211(5) 0.1242(8) 0.115(3) Uani 1 1 d . U . . .
H46 H 0.878250 0.716503 0.141912 0.138 Uiso 1 1 calc R U . . .
C47 C 0.8219(6) 0.7680(5) 0.0776(10) 0.127(4) Uani 1 1 d . U . . .
H47 H 0.850074 0.793335 0.060395 0.153 Uiso 1 1 calc R U . . .
C48 C 0.7681(6) 0.7765(5) 0.0583(8) 0.115(3) Uani 1 1 d . U . . .
H48 H 0.757130 0.808627 0.029592 0.138 Uiso 1 1 calc R U . . .
C49 C 0.5785(4) 0.6931(3) 0.2554(5) 0.0735(18) Uani 1 1 d . U . . .
C50 C 0.5760(3) 0.7137(3) 0.3510(5) 0.0680(16) Uani 1 1 d . U . . .
C51 C 0.6183(4) 0.7456(3) 0.3880(6) 0.082(2) Uani 1 1 d . U . . .
H51 H 0.649327 0.757435 0.351141 0.099 Uiso 1 1 calc R U . . .
C52 C 0.6156(4) 0.7602(3) 0.4781(6) 0.085(2) Uani 1 1 d . U . . .
H52 H 0.644286 0.782310 0.504433 0.102 Uiso 1 1 calc R U . . .
C53 C 0.5705(4) 0.7421(3) 0.5283(6) 0.081(2) Uani 1 1 d . U . . .
H53 H 0.568820 0.752585 0.590353 0.098 Uiso 1 1 calc R U . . .
C54 C 0.5328(3) 0.6957(3) 0.4057(5) 0.0667(16) Uani 1 1 d . U . . .
H54 H 0.504899 0.672248 0.380667 0.080 Uiso 1 1 calc R U . . .
O1A O 0.4683(2) 0.3474(2) 0.6571(3) 0.0859(15) Uani 1 1 d . U . . .
O2A O 0.5406(3) 0.2471(3) 0.6668(5) 0.108(2) Uani 1 1 d . . . . .
O3A O 0.5923(2) 0.3064(2) 0.4886(4) 0.0848(15) Uani 1 1 d . U . . .
O4A O 0.5507(2) 0.56510(18) 0.0591(4) 0.0741(12) Uani 1 1 d . . . . .
O5A O 0.500000 0.500000 -0.1072(4) 0.0774(18) Uani 1 2 d S T P . .
O1B O 0.5018(4) 0.6149(2) -0.1606(4) 0.1045(18) Uani 1 1 d . U . . .
O2B O 0.4729(4) 0.7053(3) -0.1457(5) 0.118(2) Uani 1 1 d . U . . .
O3B O 0.5634(4) 0.6757(4) -0.0892(7) 0.146(3) Uani 1 1 d . U . . .
O4B O 0.4803(5) 0.6505(3) -0.0166(5) 0.150(4) Uani 1 1 d . U . . .
O5B O 0.7468(5) 0.6797(4) 0.3737(6) 0.170(4) Uani 1 1 d . U . . .
O6B O 0.7687(7) 0.7584(5) 0.4405(12) 0.223(6) Uani 1 1 d . U . . .
O7B O 0.8369(6) 0.7052(7) 0.4304(17) 0.268(8) Uani 1 1 d . U . . .
O8B O 0.7609(13) 0.6847(9) 0.5222(11) 0.334(11) Uani 1 1 d . U . . .
Cl3B Cl 0.8168(3) 0.4967(4) 0.1987(6) 0.200(3) Uani 0.686(9) 1 d D U P A 1
O9B O 0.8204(12) 0.5053(14) 0.3011(11) 0.273(12) Uani 0.686(9) 1 d D U P A 1
O10B O 0.7967(13) 0.5182(10) 0.1063(16) 0.286(11) Uani 0.686(9) 1 d D U P A 1
O11B O 0.7793(5) 0.4489(4) 0.1943(8) 0.098(3) Uani 0.686(9) 1 d D U P A 1
O12B O 0.8818(6) 0.4843(13) 0.188(2) 0.270(11) Uani 0.686(9) 1 d D U P A 1
Cl3E Cl 0.8050(9) 0.4491(8) 0.1230(16) 0.230(7) Uani 0.314(9) 1 d D U P A 2
O9E O 0.8362(16) 0.4009(10) 0.085(2) 0.204(13) Uani 0.314(9) 1 d D U P A 2
O10E O 0.8473(14) 0.4956(12) 0.123(3) 0.249(13) Uani 0.314(9) 1 d D U P A 2
O11E O 0.7811(19) 0.4395(17) 0.215(2) 0.209(14) Uani 0.314(9) 1 d D U P A 2
O12E O 0.7559(10) 0.4634(12) 0.057(3) 0.290(16) Uani 0.314(9) 1 d D U P A 2
O1C O 0.500000 0.500000 0.2358(6) 0.061(3) Uani 0.5 2 d DS TU P B 1
C1C C 0.500000 0.500000 0.3192(11) 0.073(9) Uani 0.5 2 d DS TU P B 1
C2C C 0.4936(9) 0.5496(5) 0.3773(10) 0.083(4) Uani 0.5 1 d D U P B 1
H2CA H 0.474994 0.540409 0.435131 0.124 Uiso 0.5 1 calc R U P B 1
H2CB H 0.470038 0.575655 0.344826 0.124 Uiso 0.5 1 calc R U P B 1
H2CC H 0.531819 0.564648 0.389482 0.124 Uiso 0.5 1 calc R U P B 1
O1D O 0.4985(13) 0.5475(11) 0.453(2) 0.114(8) Uani 0.25 1 d D U P C -2
C1D C 0.4717(13) 0.5128(13) 0.4116(19) 0.129(9) Uani 0.25 1 d D U P C -2
C2D C 0.4175(19) 0.489(2) 0.454(4) 0.170(19) Uani 0.25 1 d D U P C -2
H2D1 H 0.417238 0.496798 0.519806 0.255 Uiso 0.25 1 calc R U P C -2
H2D2 H 0.417061 0.450863 0.444639 0.255 Uiso 0.25 1 calc R U P C -2
H2D3 H 0.383360 0.505107 0.425905 0.255 Uiso 0.25 1 calc R U P C -2
C3D C 0.493(3) 0.494(3) 0.318(2) 0.077(11) Uani 0.25 1 d D U P C -2
H3D1 H 0.527782 0.513667 0.301668 0.115 Uiso 0.25 1 calc R U P C -2
H3D2 H 0.462880 0.500322 0.272720 0.115 Uiso 0.25 1 calc R U P C -2
H3D3 H 0.501672 0.456071 0.321087 0.115 Uiso 0.25 1 calc R U P C -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1472 0.1563 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3274 1.2407 '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
N4 Cu1 N4 174.9(3) . 2_665 ?
N4 Cu1 O4A 88.3(2) . . ?
N4 Cu1 O4A 91.6(2) 2_665 . ?
N4 Cu1 O4A 91.6(2) . 2_665 ?
N4 Cu1 O4A 88.3(2) 2_665 2_665 ?
O4A Cu1 O4A 178.0(3) . 2_665 ?
N4 Cu1 O5A 92.54(16) . . ?
N4 Cu1 O5A 92.54(16) 2_665 . ?
O4A Cu1 O5A 91.00(15) . . ?
O4A Cu1 O5A 91.00(15) 2_665 . ?
C20 N2 C19 115.9(6) . . ?
C20 N2 Cu2 121.0(5) . . ?
C19 N2 Cu2 123.0(5) . . ?
C17 O2 C9 114.9(6) . . ?
C7 N1 C8 122.4(5) . . ?
C7 N1 H1 118.8 . . ?
C8 N1 H1 118.8 . . ?
O3A Cu2 O1A 169.4(3) . . ?
O3A Cu2 N6 90.6(2) . 2_665 ?
O1A Cu2 N6 87.9(2) . 2_665 ?
O3A Cu2 N2 89.3(2) . . ?
O1A Cu2 N2 90.8(2) . . ?
N6 Cu2 N2 172.6(2) 2_665 . ?
O3A Cu2 O2A 99.5(3) . . ?
O1A Cu2 O2A 91.0(3) . . ?
N6 Cu2 O2A 94.4(2) 2_665 . ?
N2 Cu2 O2A 92.8(2) . . ?
C23 N3 C24 123.4(6) . . ?
C23 N3 H3 118.3 . . ?
C24 N3 H3 118.3 . . ?
C38 N4 C37 117.7(6) . . ?
C38 N4 Cu1 121.5(5) . . ?
C37 N4 Cu1 120.8(5) . . ?
C39 N5 C40 123.3(5) . . ?
C39 N5 H5 118.4 . . ?
C40 N5 H5 118.4 . . ?
C33 O5 C25 117.7(5) . . ?
C53 N6 C54 114.9(6) . . ?
C53 N6 Cu2 122.5(5) . 2_665 ?
C54 N6 Cu2 122.1(4) . 2_665 ?
C49 O8 C41 118.1(6) . . ?
O4B Cl1B O1B 113.6(4) . . ?
O4B Cl1B O2B 113.8(5) . . ?
O1B Cl1B O2B 113.5(4) . . ?
O4B Cl1B O3B 103.5(7) . . ?
O1B Cl1B O3B 104.6(5) . . ?
O2B Cl1B O3B 106.6(5) . . ?
O5B Cl2B O7B 119.0(11) . . ?
O5B Cl2B O6B 112.9(10) . . ?
O7B Cl2B O6B 99.0(10) . . ?
O5B Cl2B O8B 107.0(11) . . ?
O7B Cl2B O8B 111.5(16) . . ?
O6B Cl2B O8B 106.7(12) . . ?
C6 C1 C2 121.6(6) . . ?
C6 C1 H1Z 119.2 . . ?
C2 C1 H1Z 119.2 . . ?
C1 C2 C3 118.2(5) . . ?
C1 C2 C23 117.9(6) . . ?
C3 C2 C23 123.8(5) . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3Z 119.3 . . ?
C2 C3 H3Z 119.3 . . ?
C3 C4 C5 118.9(6) . . ?
C3 C4 C39 118.9(5) . . ?
C5 C4 C39 122.2(5) . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C1 C6 C5 119.6(6) . . ?
C1 C6 C7 123.6(6) . . ?
C5 C6 C7 116.9(5) . . ?
O1 C7 N1 121.9(6) . . ?
O1 C7 C6 121.8(6) . . ?
N1 C7 C6 116.3(5) . . ?
N1 C8 C12 113.1(6) . . ?
N1 C8 C9 114.3(6) . . ?
C12 C8 C9 103.9(6) . . ?
N1 C8 H8 108.4 . . ?
C12 C8 H8 108.4 . . ?
C9 C8 H8 108.4 . . ?
O2 C9 C8 108.4(5) . . ?
O2 C9 C10 105.0(6) . . ?
C8 C9 C10 105.1(6) . . ?
O2 C9 H9 112.6 . . ?
C8 C9 H9 112.6 . . ?
C10 C9 H9 112.6 . . ?
C11 C10 C9 103.2(6) . . ?
C11 C10 H10A 111.1 . . ?
C9 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C16 C11 C12 120.2(8) . . ?
C16 C11 C10 128.2(8) . . ?
C12 C11 C10 111.6(7) . . ?
C13 C12 C11 121.7(8) . . ?
C13 C12 C8 128.4(8) . . ?
C11 C12 C8 109.9(7) . . ?
C14 C13 C12 119.6(10) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.5(10) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.8(10) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C11 C16 C15 118.7(9) . . ?
C11 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
O3 C17 O2 123.0(7) . . ?
O3 C17 C18 125.5(7) . . ?
O2 C17 C18 111.4(7) . . ?
C19 C18 C22 117.2(7) . . ?
C19 C18 C17 118.5(7) . . ?
C22 C18 C17 124.3(7) . . ?
N2 C19 C18 124.6(7) . . ?
N2 C19 H19 117.7 . . ?
C18 C19 H19 117.7 . . ?
N2 C20 C21 123.1(7) . . ?
N2 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 120.0(8) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C18 119.2(7) . . ?
C21 C22 H22 120.4 . . ?
C18 C22 H22 120.4 . . ?
O4 C23 N3 122.3(6) . . ?
O4 C23 C2 120.8(6) . . ?
N3 C23 C2 116.9(6) . . ?
N3 C24 C28 113.0(6) . . ?
N3 C24 C25 115.0(6) . . ?
C28 C24 C25 103.0(6) . . ?
N3 C24 H24 108.5 . . ?
C28 C24 H24 108.5 . . ?
C25 C24 H24 108.5 . . ?
O5 C25 C26 106.1(6) . . ?
O5 C25 C24 107.1(5) . . ?
C26 C25 C24 105.9(7) . . ?
O5 C25 H25 112.4 . . ?
C26 C25 H25 112.4 . . ?
C24 C25 H25 112.4 . . ?
C25 C26 C27 103.1(7) . . ?
C25 C26 H26A 111.2 . . ?
C27 C26 H26A 111.2 . . ?
C25 C26 H26B 111.2 . . ?
C27 C26 H26B 111.2 . . ?
H26A C26 H26B 109.1 . . ?
C28 C27 C32 122.2(9) . . ?
C28 C27 C26 110.4(7) . . ?
C32 C27 C26 127.4(8) . . ?
C29 C28 C27 120.9(7) . . ?
C29 C28 C24 128.8(7) . . ?
C27 C28 C24 110.3(7) . . ?
C28 C29 C30 119.6(9) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 118.7(10) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C32 C31 C30 121.9(8) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C27 C32 C31 116.5(9) . . ?
C27 C32 H32 121.7 . . ?
C31 C32 H32 121.7 . . ?
O6 C33 O5 123.6(7) . . ?
O6 C33 C34 122.1(6) . . ?
O5 C33 C34 114.3(6) . . ?
C38 C34 C35 118.1(6) . . ?
C38 C34 C33 120.9(6) . . ?
C35 C34 C33 121.0(6) . . ?
C36 C35 C34 118.4(7) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C37 C36 C35 119.5(7) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 N4 123.0(7) . . ?
C36 C37 H37 118.5 . . ?
N4 C37 H37 118.5 . . ?
N4 C38 C34 123.3(6) . . ?
N4 C38 H38 118.4 . . ?
C34 C38 H38 118.4 . . ?
O7 C39 N5 121.6(6) . . ?
O7 C39 C4 120.4(5) . . ?
N5 C39 C4 118.1(5) . . ?
N5 C40 C41 114.7(6) . . ?
N5 C40 C44 112.4(6) . . ?
C41 C40 C44 102.2(6) . . ?
N5 C40 H40 109.1 . . ?
C41 C40 H40 109.1 . . ?
C44 C40 H40 109.1 . . ?
O8 C41 C40 109.9(6) . . ?
O8 C41 C42 105.3(6) . . ?
C40 C41 C42 106.1(7) . . ?
O8 C41 H41 111.7 . . ?
C40 C41 H41 111.7 . . ?
C42 C41 H41 111.7 . . ?
C41 C42 C43 102.7(7) . . ?
C41 C42 H42A 111.2 . . ?
C43 C42 H42A 111.2 . . ?
C41 C42 H42B 111.2 . . ?
C43 C42 H42B 111.2 . . ?
H42A C42 H42B 109.1 . . ?
C44 C43 C48 121.5(10) . . ?
C44 C43 C42 110.1(7) . . ?
C48 C43 C42 128.4(9) . . ?
C43 C44 C45 119.0(7) . . ?
C43 C44 C40 111.7(8) . . ?
C45 C44 C40 129.0(7) . . ?
C46 C45 C44 118.4(10) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C45 C46 C47 119.6(12) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 120.9(11) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C43 120.4(12) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
O9 C49 O8 122.3(7) . . ?
O9 C49 C50 125.8(7) . . ?
O8 C49 C50 111.8(6) . . ?
C54 C50 C51 119.1(7) . . ?
C54 C50 C49 117.6(7) . . ?
C51 C50 C49 123.0(7) . . ?
C52 C51 C50 120.3(8) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C53 C52 C51 117.7(8) . . ?
C53 C52 H52 121.1 . . ?
C51 C52 H52 121.1 . . ?
N6 C53 C52 125.5(8) . . ?
N6 C53 H53 117.3 . . ?
C52 C53 H53 117.3 . . ?
C50 C54 N6 122.5(6) . . ?
C50 C54 H54 118.8 . . ?
N6 C54 H54 118.8 . . ?
O11B Cl3B O9B 101.0(13) . . ?
O11B Cl3B O10B 94.1(11) . . ?
O9B Cl3B O10B 147(2) . . ?
O11B Cl3B O12B 113.5(14) . . ?
O9B Cl3B O12B 94.3(18) . . ?
O10B Cl3B O12B 106.1(19) . . ?
O11E Cl3E O9E 112.4(11) . . ?
O11E Cl3E O10E 111.4(12) . . ?
O9E Cl3E O10E 108.0(11) . . ?
O11E Cl3E O12E 109.8(11) . . ?
O9E Cl3E O12E 108.0(11) . . ?
O10E Cl3E O12E 107.2(11) . . ?
O1C C1C C2C 124.1(8) . . ?
O1C C1C C2C 124.1(8) . 2_665 ?
C2C C1C C2C 111.8(15) . 2_665 ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
O1D C1D C2D 119.3(17) . . ?
O1D C1D C3D 119.9(18) . . ?
C2D C1D C3D 121(3) . . ?
C1D C2D H2D1 109.5 . . ?
C1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
C1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
C1D C3D H3D1 109.5 . . ?
C1D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
C1D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
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 N4 1.986(6) . ?
Cu1 N4 1.986(6) 2_665 ?
Cu1 O4A 2.001(4) . ?
Cu1 O4A 2.001(4) 2_665 ?
Cu1 O5A 2.381(6) . ?
N2 C20 1.334(10) . ?
N2 C19 1.348(9) . ?
N2 Cu2 1.990(6) . ?
O2 C17 1.399(9) . ?
O2 C9 1.445(8) . ?
N1 C7 1.353(9) . ?
N1 C8 1.432(9) . ?
N1 H1 0.8700 . ?
O1 C7 1.224(7) . ?
Cu2 O3A 1.949(5) . ?
Cu2 O1A 1.960(6) . ?
Cu2 N6 1.982(6) 2_665 ?
Cu2 O2A 2.248(6) . ?
N3 C23 1.327(9) . ?
N3 C24 1.438(8) . ?
N3 H3 0.8700 . ?
O3 C17 1.185(9) . ?
N4 C38 1.340(8) . ?
N4 C37 1.361(9) . ?
O4 C23 1.209(8) . ?
N5 C39 1.336(8) . ?
N5 C40 1.460(9) . ?
N5 H5 0.8700 . ?
O5 C33 1.323(8) . ?
O5 C25 1.465(8) . ?
N6 C53 1.339(10) . ?
N6 C54 1.384(9) . ?
O6 C33 1.239(9) . ?
O7 C39 1.247(8) . ?
O8 C49 1.386(9) . ?
O8 C41 1.433(9) . ?
O9 C49 1.195(9) . ?
Cl1B O4B 1.366(6) . ?
Cl1B O1B 1.412(6) . ?
Cl1B O2B 1.413(6) . ?
Cl1B O3B 1.521(9) . ?
Cl2B O5B 1.339(8) . ?
Cl2B O7B 1.348(14) . ?
Cl2B O6B 1.360(12) . ?
Cl2B O8B 1.378(16) . ?
C1 C6 1.374(9) . ?
C1 C2 1.391(9) . ?
C1 H1Z 0.9400 . ?
C2 C3 1.402(9) . ?
C2 C23 1.496(8) . ?
C3 C4 1.375(9) . ?
C3 H3Z 0.9400 . ?
C4 C5 1.411(9) . ?
C4 C39 1.475(9) . ?
C5 C6 1.390(9) . ?
C5 H5A 0.9400 . ?
C6 C7 1.475(9) . ?
C8 C12 1.523(12) . ?
C8 C9 1.532(10) . ?
C8 H8 0.9900 . ?
C9 C10 1.559(11) . ?
C9 H9 0.9900 . ?
C10 C11 1.507(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C16 1.356(12) . ?
C11 C12 1.382(11) . ?
C12 C13 1.366(12) . ?
C13 C14 1.314(14) . ?
C13 H13 0.9400 . ?
C14 C15 1.451(17) . ?
C14 H14 0.9400 . ?
C15 C16 1.366(15) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C17 C18 1.473(11) . ?
C18 C19 1.354(10) . ?
C18 C22 1.416(11) . ?
C19 H19 0.9400 . ?
C20 C21 1.381(11) . ?
C20 H20 0.9400 . ?
C21 C22 1.319(11) . ?
C21 H21 0.9400 . ?
C22 H22 0.9400 . ?
C24 C28 1.520(11) . ?
C24 C25 1.559(11) . ?
C24 H24 0.9900 . ?
C25 C26 1.506(10) . ?
C25 H25 0.9900 . ?
C26 C27 1.549(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.377(11) . ?
C27 C32 1.390(12) . ?
C28 C29 1.364(13) . ?
C29 C30 1.395(13) . ?
C29 H29 0.9400 . ?
C30 C31 1.409(16) . ?
C30 H30 0.9400 . ?
C31 C32 1.395(15) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C33 C34 1.451(10) . ?
C34 C38 1.358(10) . ?
C34 C35 1.430(10) . ?
C35 C36 1.372(11) . ?
C35 H35 0.9400 . ?
C36 C37 1.354(11) . ?
C36 H36 0.9400 . ?
C37 H37 0.9400 . ?
C38 H38 0.9400 . ?
C40 C41 1.512(11) . ?
C40 C44 1.519(10) . ?
C40 H40 0.9900 . ?
C41 C42 1.528(10) . ?
C41 H41 0.9900 . ?
C42 C43 1.531(14) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.339(12) . ?
C43 C48 1.374(13) . ?
C44 C45 1.409(13) . ?
C45 C46 1.358(14) . ?
C45 H45 0.9400 . ?
C46 C47 1.409(18) . ?
C46 H46 0.9400 . ?
C47 C48 1.283(18) . ?
C47 H47 0.9400 . ?
C48 H48 0.9400 . ?
C49 C50 1.482(11) . ?
C50 C54 1.349(10) . ?
C50 C51 1.366(11) . ?
C51 C52 1.361(12) . ?
C51 H51 0.9400 . ?
C52 C53 1.344(12) . ?
C52 H52 0.9400 . ?
C53 H53 0.9400 . ?
C54 H54 0.9400 . ?
Cl3B O11B 1.475(11) . ?
Cl3B O9B 1.506(13) . ?
Cl3B O10B 1.517(13) . ?
Cl3B O12B 1.535(13) . ?
Cl3E O11E 1.464(12) . ?
Cl3E O9E 1.505(13) . ?
Cl3E O10E 1.515(12) . ?
Cl3E O12E 1.525(13) . ?
O1C C1C 1.212(13) . ?
C1C C2C 1.506(10) . ?
C1C C2C 1.506(10) 2_665 ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C2C H2CC 0.9700 . ?
O1D C1D 1.221(14) . ?
C1D C2D 1.510(14) . ?
C1D C3D 1.512(14) . ?
C2D H2D1 0.9700 . ?
C2D H2D2 0.9700 . ?
C2D H2D3 0.9700 . ?
C3D H3D1 0.9700 . ?
C3D H3D2 0.9700 . ?
C3D H3D3 0.9700 . ?
