#------------------------------------------------------------------------------
#$Date: 2022-08-07 01:27:25 +0300 (Sun, 07 Aug 2022) $
#$Revision: 277149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245276.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_7245276
loop_
_publ_author_name
'Kim, Gyeongwoo'
'Kim, Gyeongmin'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Subtle metal(II) effects of 2D coordination networks on SCSC guest
 exchange
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00837H
_journal_year                    2022
_chemical_formula_sum            'C52 H53 Cu N5 O20'
_chemical_formula_weight         1131.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-06-15 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.698(4)
_cell_length_b                   12.339(3)
_cell_length_c                   22.916(5)
_cell_measurement_reflns_used    79760
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.417
_cell_measurement_theta_min      0.435
_cell_volume                     5315(2)
_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_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.760
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45296
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        27.129
_diffrn_reflns_theta_max         33.311
_diffrn_reflns_theta_min         1.192
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         13355
_refine_ls_number_restraints     924
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0789
_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)+(0.1729P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2355
_refine_ls_wR_factor_ref         0.2694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6332
_reflns_number_total             13355
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00837h2.cif
_cod_data_source_block           CuNO3_dioxane_exchange
_cod_original_cell_volume        5316(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245276
_shelx_shelxl_version_number     2019/2
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cu01 Cu 0.27724(3) 0.42148(4) 0.53428(3) 0.04588(19) Uani 1 1 d . U . . .
O1 O 0.48978(16) 0.2857(2) 0.36963(13) 0.0525(7) Uani 1 1 d . U . . .
O1A O 0.5788(5) 0.2899(8) 0.8238(4) 0.202(3) Uani 1 1 d . U . . .
O1B O 0.3185(3) 0.1953(5) 0.2845(2) 0.1179(16) Uani 1 1 d . U . . .
O1C O 0.7504(12) -0.0819(16) 0.2046(11) 0.216(4) Uani 0.409(7) 1 d D U P A 1
O2C O 0.7123(10) -0.2128(17) 0.2848(9) 0.194(4) Uani 0.409(7) 1 d D U P A 1
C1C C 0.8089(13) -0.103(2) 0.2665(11) 0.208(4) Uani 0.409(7) 1 d D U P A 1
H1CA H 0.829046 -0.034338 0.286911 0.249 Uiso 0.409(7) 1 calc R U P A 1
H1CB H 0.845744 -0.142892 0.260267 0.249 Uiso 0.409(7) 1 calc R U P A 1
C2C C 0.7841(13) -0.167(3) 0.3106(9) 0.197(4) Uani 0.409(7) 1 d D U P A 1
H2CA H 0.817126 -0.227121 0.328276 0.237 Uiso 0.409(7) 1 calc R U P A 1
H2CB H 0.789045 -0.120798 0.346283 0.237 Uiso 0.409(7) 1 calc R U P A 1
C3C C 0.7000(14) -0.257(2) 0.2234(11) 0.222(5) Uani 0.409(7) 1 d D U P A 1
H3CA H 0.649910 -0.275411 0.201486 0.266 Uiso 0.409(7) 1 calc R U P A 1
H3CB H 0.726373 -0.324826 0.230544 0.266 Uiso 0.409(7) 1 calc R U P A 1
C4C C 0.7196(17) -0.188(2) 0.1778(8) 0.226(5) Uani 0.409(7) 1 d D U P A 1
H4CA H 0.753445 -0.227049 0.166696 0.271 Uiso 0.409(7) 1 calc R U P A 1
H4CB H 0.677236 -0.175807 0.138497 0.271 Uiso 0.409(7) 1 calc R U P A 1
O3C O 0.7772(9) -0.0631(10) 0.2998(7) 0.222(4) Uani 0.591(7) 1 d D U P A 2
O4C O 0.7441(8) -0.2180(12) 0.1997(7) 0.220(4) Uani 0.591(7) 1 d D U P A 2
C5C C 0.8200(9) -0.1585(16) 0.3177(9) 0.184(4) Uani 0.591(7) 1 d D U P A 2
H5CA H 0.807209 -0.201525 0.346686 0.221 Uiso 0.591(7) 1 calc R U P A 2
H5CB H 0.869680 -0.138348 0.340130 0.221 Uiso 0.591(7) 1 calc R U P A 2
C6C C 0.8092(9) -0.2303(17) 0.2549(8) 0.195(4) Uani 0.591(7) 1 d D U P A 2
H6C1 H 0.847623 -0.213031 0.242787 0.235 Uiso 0.591(7) 1 calc R U P A 2
H6C2 H 0.814107 -0.306057 0.267264 0.235 Uiso 0.591(7) 1 calc R U P A 2
C7C C 0.7194(13) -0.1063(16) 0.1999(10) 0.217(4) Uani 0.591(7) 1 d D U P A 2
H7C1 H 0.676065 -0.094028 0.161448 0.260 Uiso 0.591(7) 1 calc R U P A 2
H7C2 H 0.755109 -0.055795 0.199546 0.260 Uiso 0.591(7) 1 calc R U P A 2
C8C C 0.7055(8) -0.0867(17) 0.2576(9) 0.201(4) Uani 0.591(7) 1 d D U P A 2
H8C1 H 0.673948 -0.025729 0.252241 0.242 Uiso 0.591(7) 1 calc R U P A 2
H8C2 H 0.687505 -0.150500 0.270629 0.242 Uiso 0.591(7) 1 calc R U P A 2
O1D O 0.4272(4) 0.0210(17) 0.4833(9) 0.185(5) Uani 0.526(9) 1 d D U P B 3
C1D C 0.4825(13) 0.008(2) 0.5582(13) 0.169(5) Uani 0.526(9) 1 d . U P B 3
H1DA H 0.504370 0.076928 0.576939 0.203 Uiso 0.526(9) 1 calc R U P B 3
H1DB H 0.460341 -0.023698 0.583875 0.203 Uiso 0.526(9) 1 calc R U P B 3
C2D C 0.5337(10) -0.0665(15) 0.5491(10) 0.147(5) Uani 0.526(9) 1 d . U P B 3
H2DA H 0.567131 -0.091930 0.590945 0.177 Uiso 0.526(9) 1 calc R U P B 3
H2DB H 0.507783 -0.129117 0.525024 0.177 Uiso 0.526(9) 1 calc R U P B 3
O2D O 0.4573(10) -0.0641(14) 0.4509(10) 0.184(5) Uani 0.474(9) 1 d . U P B 4
C3D C 0.4475(16) -0.044(2) 0.5079(17) 0.167(5) Uani 0.474(9) 1 d . U P B 4
H3DA H 0.478372 -0.091778 0.541932 0.201 Uiso 0.474(9) 1 calc R U P B 4
H3DB H 0.398698 -0.060082 0.500202 0.201 Uiso 0.474(9) 1 calc R U P B 4
C4D C 0.4645(16) 0.073(2) 0.5286(17) 0.174(5) Uani 0.474(9) 1 d . U P B 4
H4DA H 0.442260 0.123066 0.493342 0.209 Uiso 0.474(9) 1 calc R U P B 4
H4DB H 0.452264 0.091569 0.563873 0.209 Uiso 0.474(9) 1 calc R U P B 4
O1E O 0.4486(12) 0.477(3) -0.0627(7) 0.189(5) Uani 0.238(9) 1 d D U P C 5
C1E C 0.4507(16) 0.418(2) -0.0075(17) 0.189(6) Uani 0.238(9) 1 d D U P C 5
H1EA H 0.433135 0.344674 -0.019967 0.226 Uiso 0.238(9) 1 calc R U P C 5
H1EB H 0.420428 0.453274 0.009557 0.226 Uiso 0.238(9) 1 calc R U P C 5
C2E C 0.5267(19) 0.4142(19) 0.0434(14) 0.192(6) Uani 0.238(9) 1 d D U P C 5
H2EA H 0.528792 0.373286 0.080327 0.231 Uiso 0.238(9) 1 calc R U P C 5
H2EB H 0.556927 0.378662 0.026417 0.231 Uiso 0.238(9) 1 calc R U P C 5
O2E O 0.5387(6) 0.4590(9) -0.0325(7) 0.184(4) Uani 0.762(9) 1 d D U P C 6
C3E C 0.4272(7) 0.5347(14) -0.0379(7) 0.177(4) Uani 0.762(9) 1 d . U P C 6
H3EA H 0.393248 0.593115 -0.055750 0.212 Uiso 0.762(9) 1 calc R U P C 6
H3EB H 0.402677 0.466075 -0.051916 0.212 Uiso 0.762(9) 1 calc R U P C 6
C4E C 0.4893(8) 0.5450(13) -0.0594(5) 0.185(4) Uani 0.762(9) 1 d D U P C 6
H4EA H 0.470494 0.542371 -0.105911 0.221 Uiso 0.762(9) 1 calc R U P C 6
H4EB H 0.513221 0.614077 -0.045228 0.221 Uiso 0.762(9) 1 calc R U P C 6
N1 N 0.35390(18) 0.3935(3) 0.50364(17) 0.0510(8) Uani 1 1 d . U . . .
C1 C 0.4443(2) 0.3168(3) 0.25757(18) 0.0439(9) Uani 1 1 d . U . . .
C1A C 0.5944(7) 0.2323(12) 0.7865(7) 0.203(4) Uani 1 1 d . U . . .
H1AA H 0.634036 0.186113 0.812172 0.244 Uiso 1 1 calc R U . . .
H1AB H 0.610398 0.279534 0.761415 0.244 Uiso 1 1 calc R U . . .
C1B C 0.2561(5) 0.1822(8) 0.2300(5) 0.159(3) Uani 1 1 d D U . . .
H1B1 H 0.267858 0.177892 0.193257 0.190 Uiso 1 1 calc R U . . .
H1B2 H 0.227307 0.246597 0.224596 0.190 Uiso 1 1 calc R U . . .
O2 O 0.4508(2) 0.4549(3) 0.33214(16) 0.0672(9) Uani 1 1 d . U . . .
O2A O 0.4717(4) 0.2229(6) 0.7099(3) 0.163(2) Uani 1 1 d . U . . .
O2B O 0.2552(5) -0.0080(7) 0.2525(4) 0.197(3) Uani 1 1 d . U . . .
N2 N 0.69792(17) 0.0501(3) 0.06239(16) 0.0449(8) Uani 1 1 d . U . . .
C2 C 0.4825(2) 0.2321(3) 0.24759(18) 0.0419(9) Uani 1 1 d . U . . .
H2 H 0.518329 0.198312 0.282407 0.050 Uiso 1 1 calc R U . . .
C2A C 0.5362(6) 0.1626(10) 0.7415(6) 0.185(4) Uani 1 1 d . U . . .
H2AA H 0.550477 0.132441 0.709629 0.222 Uiso 1 1 calc R U . . .
H2AB H 0.528008 0.102973 0.765163 0.222 Uiso 1 1 calc R U . . .
C2B C 0.2131(6) 0.0878(8) 0.2288(6) 0.167(3) Uani 1 1 d D U . . .
H2B1 H 0.187220 0.102564 0.254823 0.201 Uiso 1 1 calc R U . . .
H2B2 H 0.178464 0.075151 0.185084 0.201 Uiso 1 1 calc R U . . .
O3 O 0.48336(13) 0.0802(2) 0.11298(11) 0.0380(6) Uani 1 1 d . U . . .
N3 N 0.23643(16) 0.7529(3) -0.03139(15) 0.0435(7) Uani 1 1 d . U . . .
C3 C 0.46718(18) 0.1979(3) 0.18565(17) 0.0374(8) Uani 1 1 d . U . . .
C3A C 0.4572(6) 0.2705(10) 0.7592(5) 0.188(4) Uani 1 1 d . U . . .
H3AA H 0.451421 0.214774 0.786526 0.225 Uiso 1 1 calc R U . . .
H3AB H 0.413771 0.312758 0.740931 0.225 Uiso 1 1 calc R U . . .
C3B C 0.3140(6) 0.0046(9) 0.3077(5) 0.163(3) Uani 1 1 d . U . . .
H3B1 H 0.342933 -0.060384 0.316366 0.196 Uiso 1 1 calc R U . . .
H3B2 H 0.300434 0.015323 0.342958 0.196 Uiso 1 1 calc R U . . .
O4 O 0.55562(17) 0.0590(3) 0.21758(13) 0.0604(9) Uani 1 1 d . U . . .
N4 N 0.3573(7) 0.5415(10) 0.6327(6) 0.062(2) Uani 0.646(7) 1 d . U P D 7
O7 O 0.3203(3) 0.5621(4) 0.5752(3) 0.0526(13) Uani 0.646(7) 1 d . U P D 7
O8 O 0.3620(5) 0.4473(7) 0.6540(4) 0.075(2) Uani 0.646(7) 1 d . U P D 7
O9 O 0.3875(3) 0.6186(6) 0.6684(3) 0.086(2) Uani 0.646(7) 1 d . U P D 7
N4' N 0.3659(15) 0.5252(18) 0.6506(11) 0.065(3) Uani 0.354(7) 1 d D U P D 8
O7' O 0.3383(8) 0.6020(11) 0.6165(7) 0.085(3) Uani 0.354(7) 1 d D U P D 8
O8' O 0.3483(7) 0.4279(12) 0.6262(7) 0.065(3) Uani 0.354(7) 1 d . U P D 8
O9' O 0.4034(6) 0.5356(11) 0.7059(6) 0.083(3) Uani 0.354(7) 1 d . U P D 8
C4 C 0.41206(19) 0.2459(3) 0.13386(18) 0.0410(8) Uani 1 1 d . U . . .
H4 H 0.402387 0.224157 0.092163 0.049 Uiso 1 1 calc R U . . .
C4A C 0.5181(7) 0.3410(10) 0.7969(7) 0.206(4) Uani 1 1 d . U . . .
H4AA H 0.522219 0.396863 0.768913 0.248 Uiso 1 1 calc R U . . .
H4AB H 0.508459 0.376606 0.830217 0.248 Uiso 1 1 calc R U . . .
C4B C 0.3537(6) 0.0938(9) 0.3034(5) 0.160(3) Uani 1 1 d . U . . .
H4B1 H 0.373757 0.075512 0.273216 0.193 Uiso 1 1 calc R U . . .
H4B2 H 0.393236 0.103474 0.345049 0.193 Uiso 1 1 calc R U . . .
O5 O 0.31462(15) 0.3652(2) 0.03414(13) 0.0492(7) Uani 1 1 d . U . . .
N5 N 0.1908(3) 0.5262(4) 0.4085(3) 0.0743(12) Uani 1 1 d . U . . .
C5 C 0.3715(2) 0.3264(3) 0.14451(19) 0.0467(9) Uani 1 1 d . U . . .
O6 O 0.2567(2) 0.4084(3) 0.09545(17) 0.0798(11) Uani 1 1 d . U . . .
C6 C 0.3885(2) 0.3628(3) 0.2063(2) 0.0489(10) Uani 1 1 d . U . . .
H6 H 0.362220 0.418503 0.213249 0.059 Uiso 1 1 calc R U . . .
C7 C 0.4623(2) 0.3614(4) 0.3231(2) 0.0509(10) Uani 1 1 d . U . . .
C8 C 0.5081(2) 0.3175(3) 0.4337(2) 0.0478(9) Uani 1 1 d . U . . .
C9 C 0.5774(2) 0.3198(4) 0.4746(2) 0.0537(10) Uani 1 1 d . U . . .
H9 H 0.611699 0.303810 0.459588 0.064 Uiso 1 1 calc R U . . .
O10 O 0.19202(18) 0.4407(3) 0.43671(17) 0.0673(9) Uani 1 1 d . U . . .
C10 C 0.5985(2) 0.3461(4) 0.5399(2) 0.0590(11) Uani 1 1 d . U . . .
H10 H 0.646497 0.347048 0.567963 0.071 Uiso 1 1 calc R U . . .
O11 O 0.2273(2) 0.6037(4) 0.4378(3) 0.0992(14) Uani 1 1 d . U . . .
C11 C 0.5487(2) 0.3699(4) 0.5612(2) 0.0553(10) Uani 1 1 d . U . . .
H11 H 0.562745 0.386974 0.604292 0.066 Uiso 1 1 calc R U . . .
O12 O 0.1487(3) 0.5305(4) 0.3487(2) 0.1118(16) Uani 1 1 d . U . . .
C12 C 0.4764(2) 0.3695(3) 0.5199(2) 0.0478(9) Uani 1 1 d . U . . .
C13 C 0.4542(2) 0.3409(3) 0.45434(19) 0.0473(9) Uani 1 1 d . U . . .
C14 C 0.3795(2) 0.3384(4) 0.4156(2) 0.0542(11) Uani 1 1 d . U . . .
H14 H 0.362752 0.317843 0.372745 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3330(2) 0.3650(4) 0.4399(2) 0.0540(11) Uani 1 1 d . U . . .
H15 H 0.284766 0.364359 0.412770 0.065 Uiso 1 1 calc R U . . .
C16 C 0.4226(2) 0.3959(3) 0.5409(2) 0.0499(10) Uani 1 1 d . U . . .
H16 H 0.436772 0.416268 0.583551 0.060 Uiso 1 1 calc R U . . .
C17 C 0.5071(2) 0.1046(3) 0.17618(17) 0.0393(8) Uani 1 1 d . U . . .
C18 C 0.51572(19) -0.0063(3) 0.09542(16) 0.0367(8) Uani 1 1 d . U . . .
C19 C 0.4834(2) -0.1040(3) 0.08243(19) 0.0447(9) Uani 1 1 d . U . . .
H19 H 0.442252 -0.115652 0.088499 0.054 Uiso 1 1 calc R U . . .
C20 C 0.5130(2) -0.1888(3) 0.0594(2) 0.0493(10) Uani 1 1 d . U . . .
H20 H 0.492142 -0.257116 0.051947 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5718(2) -0.1705(3) 0.04807(19) 0.0456(9) Uani 1 1 d . U . . .
H21 H 0.589738 -0.225497 0.031342 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6053(2) -0.0685(3) 0.06170(18) 0.0388(8) Uani 1 1 d . U . . .
C23 C 0.57738(19) 0.0156(3) 0.08691(17) 0.0356(8) Uani 1 1 d . U . . .
C24 C 0.6140(2) 0.1158(3) 0.1005(2) 0.0447(9) Uani 1 1 d . U . . .
H24 H 0.598101 0.172318 0.117980 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6719(2) 0.1299(3) 0.0884(2) 0.0499(10) Uani 1 1 d . U . . .
H25 H 0.695033 0.196421 0.097970 0.060 Uiso 1 1 calc R U . . .
C26 C 0.6657(2) -0.0444(3) 0.05069(18) 0.0428(9) Uani 1 1 d . U . . .
H26 H 0.684099 -0.098957 0.034024 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3082(2) 0.3700(4) 0.0909(2) 0.0543(10) Uani 1 1 d . U . . .
C28 C 0.2599(2) 0.4135(3) -0.0184(2) 0.0469(9) Uani 1 1 d . U . . .
C29 C 0.2159(2) 0.3510(4) -0.0672(2) 0.0596(12) Uani 1 1 d . U . . .
H29 H 0.220592 0.276011 -0.065067 0.072 Uiso 1 1 calc R U . . .
C30 C 0.1624(3) 0.4011(4) -0.1217(2) 0.0686(14) Uani 1 1 d . U . . .
H30 H 0.133200 0.358103 -0.155931 0.082 Uiso 1 1 calc R U . . .
C31 C 0.1528(2) 0.5083(4) -0.1253(2) 0.0599(12) Uani 1 1 d . U . . .
H31 H 0.115772 0.539034 -0.160506 0.072 Uiso 1 1 calc R U . . .
C32 C 0.1994(2) 0.5746(3) -0.07511(18) 0.0436(9) Uani 1 1 d . U . . .
C33 C 0.2546(2) 0.5281(3) -0.02066(18) 0.0434(9) Uani 1 1 d . U . . .
C34 C 0.3011(2) 0.5989(3) 0.0269(2) 0.0491(10) Uani 1 1 d . U . . .
H34 H 0.338723 0.570779 0.062648 0.059 Uiso 1 1 calc R U . . .
C35 C 0.2911(2) 0.7076(3) 0.02060(19) 0.0484(9) Uani 1 1 d . U . . .
H35 H 0.322215 0.752814 0.052449 0.058 Uiso 1 1 calc R U . . .
C36 C 0.1925(2) 0.6889(3) -0.07637(19) 0.0463(9) Uani 1 1 d . U . . .
H36 H 0.154920 0.720349 -0.110834 0.056 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0041 0.0020 '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 0.0079 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0133 0.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2977 1.4315 '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
O7 Cu01 N1 92.92(17) . . ?
O8' Cu01 N1 92.0(4) . . ?
N1 Cu01 N2 178.31(14) . 4_566 ?
O7 Cu01 N3 154.82(18) . 2_545 ?
O8' Cu01 N3 95.9(4) . 2_545 ?
N1 Cu01 N3 86.24(14) . 2_545 ?
N2 Cu01 N3 93.72(13) 4_566 2_545 ?
O7 Cu01 O10 113.17(18) . . ?
O8' Cu01 O10 170.2(4) . . ?
N1 Cu01 O10 94.44(14) . . ?
N2 Cu01 O10 83.87(13) 4_566 . ?
N3 Cu01 O10 91.97(13) 2_545 . ?
C7 O1 C8 118.1(3) . . ?
C1A O1A C4A 115.0(12) . . ?
C1B O1B C4B 109.8(7) . . ?
C1C O1C C4C 106.9(9) . . ?
C3C O2C C2C 106.1(13) . . ?
O1C C1C C2C 111.4(16) . . ?
O1C C1C H1CA 109.4 . . ?
C2C C1C H1CA 109.4 . . ?
O1C C1C H1CB 109.4 . . ?
C2C C1C H1CB 109.4 . . ?
H1CA C1C H1CB 108.0 . . ?
O2C C2C C1C 119.7(14) . . ?
O2C C2C H2CA 107.4 . . ?
C1C C2C H2CA 107.4 . . ?
O2C C2C H2CB 107.4 . . ?
C1C C2C H2CB 107.4 . . ?
H2CA C2C H2CB 106.9 . . ?
O2C C3C C4C 117.6(17) . . ?
O2C C3C H3CA 107.9 . . ?
C4C C3C H3CA 107.9 . . ?
O2C C3C H3CB 107.9 . . ?
C4C C3C H3CB 107.9 . . ?
H3CA C3C H3CB 107.2 . . ?
O1C C4C C3C 114.0(17) . . ?
O1C C4C H4CA 108.8 . . ?
C3C C4C H4CA 108.8 . . ?
O1C C4C H4CB 108.8 . . ?
C3C C4C H4CB 108.8 . . ?
H4CA C4C H4CB 107.7 . . ?
C8C O3C C5C 111.8(10) . . ?
C6C O4C C7C 107.5(9) . . ?
O3C C5C C6C 110.9(13) . . ?
O3C C5C H5CA 109.5 . . ?
C6C C5C H5CA 109.5 . . ?
O3C C5C H5CB 109.5 . . ?
C6C C5C H5CB 109.5 . . ?
H5CA C5C H5CB 108.0 . . ?
O4C C6C C5C 117.4(12) . . ?
O4C C6C H6C1 108.0 . . ?
C5C C6C H6C1 108.0 . . ?
O4C C6C H6C2 108.0 . . ?
C5C C6C H6C2 108.0 . . ?
H6C1 C6C H6C2 107.2 . . ?
O4C C7C C8C 110.6(15) . . ?
O4C C7C H7C1 109.5 . . ?
C8C C7C H7C1 109.5 . . ?
O4C C7C H7C2 109.5 . . ?
C8C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 108.1 . . ?
O3C C8C C7C 96.0(14) . . ?
O3C C8C H8C1 112.6 . . ?
C7C C8C H8C1 112.6 . . ?
O3C C8C H8C2 112.6 . . ?
C7C C8C H8C2 112.6 . . ?
H8C1 C8C H8C2 110.1 . . ?
C2D O1D C1D 106.6(14) 3_656 . ?
C2D C1D O1D 98(2) . . ?
C2D C1D H1DA 112.2 . . ?
O1D C1D H1DA 112.2 . . ?
C2D C1D H1DB 112.2 . . ?
O1D C1D H1DB 112.2 . . ?
H1DA C1D H1DB 109.8 . . ?
O1D C2D C1D 114.9(16) 3_656 . ?
O1D C2D H2DA 108.5 3_656 . ?
C1D C2D H2DA 108.5 . . ?
O1D C2D H2DB 108.5 3_656 . ?
C1D C2D H2DB 108.5 . . ?
H2DA C2D H2DB 107.5 . . ?
O2D C3D C4D 110(2) . . ?
O2D C3D H3DA 109.6 . . ?
C4D C3D H3DA 109.6 . . ?
O2D C3D H3DB 109.6 . . ?
C4D C3D H3DB 109.6 . . ?
H3DA C3D H3DB 108.1 . . ?
O2D C4D C3D 96(2) 3_656 . ?
O2D C4D H4DA 112.5 3_656 . ?
C3D C4D H4DA 112.5 . . ?
O2D C4D H4DB 112.5 3_656 . ?
C3D C4D H4DB 112.5 . . ?
H4DA C4D H4DB 110.0 . . ?
O1E C1E C2E 109.3(10) . . ?
O1E C1E H1EA 109.8 . . ?
C2E C1E H1EA 109.8 . . ?
O1E C1E H1EB 109.8 . . ?
C2E C1E H1EB 109.8 . . ?
H1EA C1E H1EB 108.3 . . ?
O1E C2E C1E 109.2(10) 3_665 . ?
O1E C2E H2EA 109.8 3_665 . ?
C1E C2E H2EA 109.8 . . ?
O1E C2E H2EB 109.8 3_665 . ?
C1E C2E H2EB 109.8 . . ?
H2EA C2E H2EB 108.3 . . ?
O2E C3E C4E 105.1(11) 3_665 . ?
O2E C3E H3EA 110.7 3_665 . ?
C4E C3E H3EA 110.7 . . ?
O2E C3E H3EB 110.7 3_665 . ?
C4E C3E H3EB 110.7 . . ?
H3EA C3E H3EB 108.8 . . ?
O2E C4E C3E 109.8(9) . . ?
O2E C4E H4EA 109.7 . . ?
C3E C4E H4EA 109.7 . . ?
O2E C4E H4EB 109.7 . . ?
C3E C4E H4EB 109.7 . . ?
H4EA C4E H4EB 108.2 . . ?
C16 N1 C15 117.7(4) . . ?
C16 N1 Cu01 124.3(3) . . ?
C15 N1 Cu01 117.9(3) . . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 C7 118.3(4) . . ?
C2 C1 C7 121.6(4) . . ?
O1A C1A C2A 115.9(13) . . ?
O1A C1A H1AA 108.3 . . ?
C2A C1A H1AA 108.3 . . ?
O1A C1A H1AB 108.3 . . ?
C2A C1A H1AB 108.3 . . ?
H1AA C1A H1AB 107.4 . . ?
O1B C1B C2B 116.3(8) . . ?
O1B C1B H1B1 108.2 . . ?
C2B C1B H1B1 108.2 . . ?
O1B C1B H1B2 108.2 . . ?
C2B C1B H1B2 108.2 . . ?
H1B1 C1B H1B2 107.4 . . ?
C3A O2A C2A 106.1(8) . . ?
C3B O2B C2B 115.3(9) . . ?
C26 N2 C25 117.9(3) . . ?
C26 N2 Cu01 119.8(3) . 4_665 ?
C25 N2 Cu01 122.1(3) . 4_665 ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
O2A C2A C1A 111.3(11) . . ?
O2A C2A H2AA 109.4 . . ?
C1A C2A H2AA 109.4 . . ?
O2A C2A H2AB 109.4 . . ?
C1A C2A H2AB 109.4 . . ?
H2AA C2A H2AB 108.0 . . ?
O2B C2B C1B 112.4(9) . . ?
O2B C2B H2B1 109.1 . . ?
C1B C2B H2B1 109.1 . . ?
O2B C2B H2B2 109.1 . . ?
C1B C2B H2B2 109.1 . . ?
H2B1 C2B H2B2 107.9 . . ?
C17 O3 C18 118.1(3) . . ?
C36 N3 C35 119.0(3) . . ?
C36 N3 Cu01 122.1(3) . 2 ?
C35 N3 Cu01 118.9(3) . 2 ?
C2 C3 C4 120.0(3) . . ?
C2 C3 C17 118.9(3) . . ?
C4 C3 C17 121.0(3) . . ?
O2A C3A C4A 107.4(12) . . ?
O2A C3A H3AA 110.2 . . ?
C4A C3A H3AA 110.2 . . ?
O2A C3A H3AB 110.2 . . ?
C4A C3A H3AB 110.2 . . ?
H3AA C3A H3AB 108.5 . . ?
O2B C3B C4B 110.5(9) . . ?
O2B C3B H3B1 109.5 . . ?
C4B C3B H3B1 109.5 . . ?
O2B C3B H3B2 109.5 . . ?
C4B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 108.1 . . ?
O9 N4 O7 117.3(11) . . ?
O9 N4 O8 121.4(11) . . ?
O7 N4 O8 121.3(12) . . ?
N4 O7 Cu01 106.0(7) . . ?
O9' N4' O7' 122(2) . . ?
O9' N4' O8' 119.8(17) . . ?
O7' N4' O8' 118(2) . . ?
N4' O8' Cu01 115.9(13) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
O1A C4A C3A 114.1(12) . . ?
O1A C4A H4AA 108.7 . . ?
C3A C4A H4AA 108.7 . . ?
O1A C4A H4AB 108.7 . . ?
C3A C4A H4AB 108.7 . . ?
H4AA C4A H4AB 107.6 . . ?
C3B C4B O1B 118.2(10) . . ?
C3B C4B H4B1 107.8 . . ?
O1B C4B H4B1 107.8 . . ?
C3B C4B H4B2 107.8 . . ?
O1B C4B H4B2 107.8 . . ?
H4B1 C4B H4B2 107.1 . . ?
C27 O5 C28 115.9(3) . . ?
O11 N5 O10 120.4(5) . . ?
O11 N5 O12 122.7(5) . . ?
O10 N5 O12 116.9(6) . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 C27 119.4(4) . . ?
C4 C5 C27 120.5(4) . . ?
C1 C6 C5 120.1(4) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O2 C7 O1 124.7(4) . . ?
O2 C7 C1 122.6(4) . . ?
O1 C7 C1 112.7(4) . . ?
C9 C8 O1 118.3(4) . . ?
C9 C8 C13 121.6(4) . . ?
O1 C8 C13 120.0(4) . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N5 O10 Cu01 117.1(4) . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 C16 122.7(4) . . ?
C13 C12 C16 117.4(4) . . ?
C8 C13 C12 117.0(4) . . ?
C8 C13 C14 126.2(4) . . ?
C12 C13 C14 116.8(4) . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 N1 122.7(4) . . ?
C14 C15 H15 118.7 . . ?
N1 C15 H15 118.7 . . ?
N1 C16 C12 124.1(4) . . ?
N1 C16 H16 117.9 . . ?
C12 C16 H16 117.9 . . ?
O4 C17 O3 123.6(3) . . ?
O4 C17 C3 125.7(3) . . ?
O3 C17 C3 110.7(3) . . ?
C19 C18 C23 122.7(3) . . ?
C19 C18 O3 119.3(3) . . ?
C23 C18 O3 117.8(3) . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C26 122.8(3) . . ?
C21 C22 C23 119.8(3) . . ?
C26 C22 C23 117.4(3) . . ?
C18 C23 C24 125.1(3) . . ?
C18 C23 C22 117.7(3) . . ?
C24 C23 C22 117.1(3) . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 N2 122.8(4) . . ?
C24 C25 H25 118.6 . . ?
N2 C25 H25 118.6 . . ?
N2 C26 C22 124.3(3) . . ?
N2 C26 H26 117.8 . . ?
C22 C26 H26 117.8 . . ?
O6 C27 O5 122.8(4) . . ?
O6 C27 C5 125.4(4) . . ?
O5 C27 C5 111.8(4) . . ?
C29 C28 O5 119.6(4) . . ?
C29 C28 C33 121.6(4) . . ?
O5 C28 C33 118.7(4) . . ?
C28 C29 C30 119.3(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 121.8(4) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 119.4(4) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 C36 122.1(4) . . ?
C33 C32 C36 117.3(4) . . ?
C32 C33 C34 117.9(4) . . ?
C32 C33 C28 117.3(4) . . ?
C34 C33 C28 124.8(4) . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 N3 121.9(4) . . ?
C34 C35 H35 119.0 . . ?
N3 C35 H35 119.0 . . ?
N3 C36 C32 123.4(4) . . ?
N3 C36 H36 118.3 . . ?
C32 C36 H36 118.3 . . ?
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 O7 1.996(5) . ?
Cu01 O8' 2.003(14) . ?
Cu01 N1 2.016(3) . ?
Cu01 N2 2.029(3) 4_566 ?
Cu01 N3 2.096(3) 2_545 ?
Cu01 O10 2.206(4) . ?
O1 C7 1.352(5) . ?
O1 C8 1.410(5) . ?
O1A C1A 1.252(14) . ?
O1A C4A 1.308(14) . ?
O1B C1B 1.380(10) . ?
O1B C4B 1.422(11) . ?
O1C C1C 1.451(10) . ?
O1C C4C 1.469(10) . ?
O2C C3C 1.432(10) . ?
O2C C2C 1.461(10) . ?
C1C C2C 1.534(10) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C3C C4C 1.534(10) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
O3C C8C 1.422(9) . ?
O3C C5C 1.427(9) . ?
O4C C6C 1.418(9) . ?
O4C C7C 1.471(9) . ?
C5C C6C 1.62(3) . ?
C5C H5CA 0.9700 . ?
C5C H5CB 0.9700 . ?
C6C H6C1 0.9700 . ?
C6C H6C2 0.9700 . ?
C7C C8C 1.486(10) . ?
C7C H7C1 0.9700 . ?
C7C H7C2 0.9700 . ?
C8C H8C1 0.9700 . ?
C8C H8C2 0.9700 . ?
O1D C2D 1.422(9) 3_656 ?
O1D C1D 1.62(3) . ?
C1D C2D 1.49(3) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
O2D C3D 1.43(3) . ?
O2D C4D 1.49(3) 3_656 ?
C3D C4D 1.51(5) . ?
C3D H3DA 0.9700 . ?
C3D H3DB 0.9700 . ?
C4D H4DA 0.9700 . ?
C4D H4DB 0.9700 . ?
O1E C1E 1.442(10) . ?
O1E C2E 1.443(10) 3_665 ?
C1E C2E 1.518(10) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C2E H2EA 0.9700 . ?
C2E H2EB 0.9700 . ?
O2E C4E 1.422(14) . ?
O2E C3E 1.468(9) 3_665 ?
C3E C4E 1.563(17) . ?
C3E H3EA 0.9700 . ?
C3E H3EB 0.9700 . ?
C4E H4EA 0.9700 . ?
C4E H4EB 0.9700 . ?
N1 C16 1.317(5) . ?
N1 C15 1.385(5) . ?
C1 C6 1.379(6) . ?
C1 C2 1.387(5) . ?
C1 C7 1.491(5) . ?
C1A C2A 1.487(15) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1B C2B 1.461(8) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
O2 C7 1.214(5) . ?
O2A C3A 1.412(13) . ?
O2A C2A 1.433(12) . ?
O2B C3B 1.349(11) . ?
O2B C2B 1.433(12) . ?
N2 C26 1.314(5) . ?
N2 C25 1.372(5) . ?
C2 C3 1.384(5) . ?
C2 H2 0.9300 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
O3 C17 1.354(4) . ?
O3 C18 1.405(4) . ?
N3 C36 1.315(5) . ?
N3 C35 1.373(5) . ?
C3 C4 1.389(5) . ?
C3 C17 1.485(5) . ?
C3A C4A 1.476(14) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3B C4B 1.401(12) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
O4 C17 1.195(5) . ?
N4 O9 1.240(14) . ?
N4 O7 1.242(12) . ?
N4 O8 1.249(15) . ?
N4' O9' 1.18(2) . ?
N4' O7' 1.210(10) . ?
N4' O8' 1.31(3) . ?
C4 C5 1.386(5) . ?
C4 H4 0.9300 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
O5 C27 1.362(5) . ?
O5 C28 1.395(5) . ?
N5 O11 1.229(6) . ?
N5 O10 1.233(6) . ?
N5 O12 1.281(6) . ?
C5 C6 1.384(6) . ?
C5 C27 1.474(6) . ?
O6 C27 1.211(5) . ?
C6 H6 0.9300 . ?
C8 C9 1.346(6) . ?
C8 C13 1.412(6) . ?
C9 C10 1.410(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.345(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.396(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.420(6) . ?
C12 C16 1.424(6) . ?
C13 C14 1.425(6) . ?
C14 C15 1.337(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.350(5) . ?
C18 C23 1.396(5) . ?
C19 C20 1.421(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.407(5) . ?
C21 H21 0.9300 . ?
C22 C26 1.408(5) . ?
C22 C23 1.423(5) . ?
C23 C24 1.415(5) . ?
C24 C25 1.350(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 C29 1.350(6) . ?
C28 C33 1.417(5) . ?
C29 C30 1.418(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.335(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.412(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.413(5) . ?
C32 C36 1.417(6) . ?
C33 C34 1.414(6) . ?
C34 C35 1.355(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
