#------------------------------------------------------------------------------
#$Date: 2022-08-07 01:27:25 +0300 (Sun, 07 Aug 2022) $
#$Revision: 277149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245273.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_7245273
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            'C56 H61 Cu N5 O17'
_chemical_formula_weight         1139.63
_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
;
2022-07-12 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.4550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.469(2)
_cell_length_b                   12.0889(13)
_cell_length_c                   22.945(2)
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      2.46
_cell_volume                     5168.3(9)
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_collection       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58335
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.483
_diffrn_reflns_theta_max         23.483
_diffrn_reflns_theta_min         1.124
_diffrn_source                   'Ius Microfocus'
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         7614
_refine_ls_number_restraints     1077
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0671
_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)+(0.0989P)²+14.9558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5828
_reflns_number_total             7614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00837h2.cif
_cod_data_source_block           CuNO3_THF
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        5168.5(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245273
_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.
;
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.975
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
C1C C 0.2480(5) 0.1847(7) 0.7209(4) 0.093(2) Uani 1 1 d . U . . .
H1CA H 0.269148 0.192936 0.689417 0.112 Uiso 1 1 calc R U . . .
H1CB H 0.208313 0.238593 0.710414 0.112 Uiso 1 1 calc R U . . .
C1E C 0.4868(9) 0.6733(17) 0.7148(9) 0.213(7) Uani 1 1 d . U . . .
H1EA H 0.523499 0.678895 0.697269 0.256 Uiso 1 1 calc R U . . .
H1EB H 0.489521 0.597680 0.732247 0.256 Uiso 1 1 calc R U . . .
C2 C 0.4817(3) 0.2126(4) 0.7519(2) 0.0332(11) Uani 1 1 d . U . . .
H2 H 0.516398 0.173942 0.787226 0.040 Uiso 1 1 calc R U . . .
C2C C 0.2211(5) 0.0711(7) 0.7193(5) 0.098(3) Uani 1 1 d . U . . .
H2CA H 0.177132 0.071072 0.727302 0.118 Uiso 1 1 calc R U . . .
H2CB H 0.209999 0.036231 0.677184 0.118 Uiso 1 1 calc R U . . .
C2E C 0.5044(9) 0.7547(16) 0.7682(9) 0.214(7) Uani 1 1 d . U . . .
H2EA H 0.533469 0.817122 0.763996 0.257 Uiso 1 1 calc R U . . .
H2EB H 0.529698 0.719322 0.810627 0.257 Uiso 1 1 calc R U . . .
O3 O 0.49148(19) 0.2718(3) 0.87387(15) 0.0420(9) Uani 1 1 d . U . . .
N2 N 0.3554(2) 0.3866(4) 1.0074(2) 0.0389(10) Uani 1 1 d . U . . .
C3 C 0.4458(3) 0.3037(4) 0.7619(2) 0.0352(11) Uani 1 1 d . U . . .
C3C C 0.2797(5) 0.0121(8) 0.7705(4) 0.099(3) Uani 1 1 d . U . . .
H3CA H 0.261835 -0.026255 0.799130 0.119 Uiso 1 1 calc R U . . .
H3CB H 0.301850 -0.042998 0.752326 0.119 Uiso 1 1 calc R U . . .
C3E C 0.4294(8) 0.7907(16) 0.7570(7) 0.195(6) Uani 1 1 d . U . . .
H3EA H 0.416362 0.760827 0.790908 0.234 Uiso 1 1 calc R U . . .
H3EB H 0.426499 0.872372 0.757425 0.234 Uiso 1 1 calc R U . . .
O4 O 0.4550(2) 0.4445(3) 0.83671(18) 0.0555(11) Uani 1 1 d . U . . .
N3 N 0.2396(2) 0.7495(3) 0.46541(19) 0.0342(9) Uani 1 1 d . U . . .
C4 C 0.3918(3) 0.3544(4) 0.7111(2) 0.0396(12) Uani 1 1 d . U . . .
H4 H 0.366160 0.414311 0.718385 0.048 Uiso 1 1 calc R U . . .
C4C C 0.3297(8) 0.0957(11) 0.8041(7) 0.158(4) Uani 1 1 d . U . . .
H4CA H 0.374048 0.086524 0.797159 0.190 Uiso 1 1 calc R U . . .
H4CB H 0.342552 0.088888 0.850557 0.190 Uiso 1 1 calc R U . . .
C4E C 0.3808(7) 0.7474(16) 0.6943(7) 0.176(5) Uani 1 1 d . U . . .
H4EA H 0.344835 0.697838 0.699112 0.211 Uiso 1 1 calc R U . . .
H4EB H 0.355089 0.809156 0.665649 0.211 Uiso 1 1 calc R U . . .
O5 O 0.31976(18) 0.3573(3) 0.53931(16) 0.0391(8) Uani 1 1 d . U . . .
N4 N 0.8606(5) -0.0357(6) 0.6418(4) 0.042(2) Uani 0.869(9) 1 d . U P A 5
O7 O 0.8263(2) -0.0568(4) 0.5829(2) 0.0430(13) Uani 0.869(9) 1 d . U P A 5
O8 O 0.8912(3) -0.1095(6) 0.6790(3) 0.076(2) Uani 0.869(9) 1 d . U P A 5
O9 O 0.8623(3) 0.0645(5) 0.6581(3) 0.0591(15) Uani 0.869(9) 1 d . U P A 5
N4' N 0.871(4) -0.004(5) 0.652(4) 0.044(7) Uani 0.131(9) 1 d D U P A 6
O7' O 0.8433(18) 0.074(2) 0.619(2) 0.044(5) Uani 0.131(9) 1 d D U P A 6
O8' O 0.842(2) -0.109(4) 0.619(2) 0.068(9) Uani 0.131(9) 1 d . U P A 6
O9' O 0.9040(17) -0.034(3) 0.7045(14) 0.054(8) Uani 0.131(9) 1 d . U P A 6
N5 N 0.6991(3) -0.0283(5) 0.4113(3) 0.0547(13) Uani 1 1 d . U . B 7
O10 O 0.7314(3) -0.1100(4) 0.4414(3) 0.0734(13) Uani 1 1 d . U . B 7
O11 O 0.6945(2) 0.0568(3) 0.44021(19) 0.0533(10) Uani 1 1 d . U . B 7
O12 O 0.6670(4) -0.0268(5) 0.3518(2) 0.105(2) Uani 1 1 d . U . B 7
C5 C 0.3748(3) 0.3182(4) 0.6493(2) 0.0365(12) Uani 1 1 d . U . . .
O6 O 0.2639(2) 0.4146(4) 0.6007(2) 0.0651(13) Uani 1 1 d . U . . .
C6 C 0.4132(3) 0.2323(4) 0.6388(2) 0.0328(11) Uani 1 1 d . U . . .
H6 H 0.403127 0.209727 0.596261 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5046(3) 0.0833(4) 0.6788(2) 0.0332(11) Uani 1 1 d . U . . .
C8 C 0.5137(2) -0.0230(4) 0.5955(2) 0.0311(11) Uani 1 1 d . U . . .
C9 C 0.4819(3) -0.1227(5) 0.5793(3) 0.0423(13) Uani 1 1 d . U . . .
H9 H 0.440435 -0.139237 0.586418 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5107(3) -0.2021(5) 0.5519(3) 0.0497(14) Uani 1 1 d . U . . .
H10 H 0.488546 -0.272634 0.540666 0.060 Uiso 1 1 calc R U . . .
Cu1 Cu 0.77831(3) 0.08314(5) 0.53848(3) 0.0376(2) Uani 1 1 d . U . . .
O1 O 0.48046(17) 0.0610(3) 0.61601(14) 0.0334(8) Uani 1 1 d . U . . .
O1A O 0.7943(15) -0.0763(18) 0.7921(10) 0.221(7) Uani 0.427(9) 1 d D U P C 1
C1A C 0.741(2) -0.075(2) 0.7259(12) 0.199(8) Uani 0.427(9) 1 d D U P C 1
H1AA H 0.762686 -0.040397 0.698611 0.239 Uiso 0.427(9) 1 calc R U P C 1
H1AB H 0.699602 -0.030141 0.722463 0.239 Uiso 0.427(9) 1 calc R U P C 1
C2A C 0.7166(17) -0.193(3) 0.7018(11) 0.199(7) Uani 0.427(9) 1 d D U P C 1
H2AA H 0.669188 -0.210215 0.701738 0.239 Uiso 0.427(9) 1 calc R U P C 1
H2AB H 0.714561 -0.205806 0.658483 0.239 Uiso 0.427(9) 1 calc R U P C 1
C3A C 0.7769(17) -0.2610(18) 0.7529(12) 0.189(7) Uani 0.427(9) 1 d D U P C 1
H3AA H 0.760047 -0.335175 0.758751 0.227 Uiso 0.427(9) 1 calc R U P C 1
H3AB H 0.818865 -0.269036 0.742178 0.227 Uiso 0.427(9) 1 calc R U P C 1
C4A C 0.7941(15) -0.188(2) 0.8117(8) 0.157(6) Uani 0.427(9) 1 d D U P C 1
H4AA H 0.757449 -0.198015 0.828893 0.189 Uiso 0.427(9) 1 calc R U P C 1
H4AB H 0.841604 -0.207571 0.845510 0.189 Uiso 0.427(9) 1 calc R U P C 1
O2A O 0.7175(11) -0.1131(13) 0.7549(9) 0.204(6) Uani 0.573(9) 1 d D U P C 2
C5A C 0.7677(13) -0.166(2) 0.7206(12) 0.187(6) Uani 0.573(9) 1 d D U P C 2
H5AA H 0.762502 -0.124874 0.681546 0.225 Uiso 0.573(9) 1 calc R U P C 2
H5AB H 0.818958 -0.170745 0.750456 0.225 Uiso 0.573(9) 1 calc R U P C 2
C6A C 0.7312(14) -0.2794(17) 0.7053(10) 0.192(7) Uani 0.573(9) 1 d D U P C 2
H6AA H 0.700433 -0.287502 0.659008 0.230 Uiso 0.573(9) 1 calc R U P C 2
H6AB H 0.766726 -0.340188 0.719408 0.230 Uiso 0.573(9) 1 calc R U P C 2
C7A C 0.6867(12) -0.275(2) 0.7446(11) 0.166(6) Uani 0.573(9) 1 d D U P C 2
H7AA H 0.635922 -0.262052 0.715237 0.199 Uiso 0.573(9) 1 calc R U P C 2
H7AB H 0.689222 -0.348696 0.764678 0.199 Uiso 0.573(9) 1 calc R U P C 2
C8A C 0.7057(11) -0.2023(16) 0.7883(8) 0.120(5) Uani 0.573(9) 1 d D U P C 2
H8AA H 0.749995 -0.223749 0.825608 0.144 Uiso 0.573(9) 1 calc R U P C 2
H8AB H 0.667209 -0.186165 0.802572 0.144 Uiso 0.573(9) 1 calc R U P C 2
O1B O 0.5679(19) 0.362(2) 0.6206(16) 0.260(8) Uani 0.451(12) 1 d D U P D 3
C1B C 0.6061(17) 0.413(3) 0.5872(19) 0.225(8) Uani 0.451(12) 1 d D U P D 3
H1BA H 0.602937 0.366568 0.550636 0.270 Uiso 0.451(12) 1 calc R U P D 3
H1BB H 0.657323 0.423030 0.616295 0.270 Uiso 0.451(12) 1 calc R U P D 3
C2B C 0.571(2) 0.525(3) 0.5635(14) 0.253(9) Uani 0.451(12) 1 d D U P D 3
H2B1 H 0.572659 0.546119 0.522591 0.303 Uiso 0.451(12) 1 calc R U P D 3
H2B2 H 0.593342 0.583929 0.595582 0.303 Uiso 0.451(12) 1 calc R U P D 3
C3B C 0.4930(16) 0.503(3) 0.5546(15) 0.268(9) Uani 0.451(12) 1 d D U P D 3
H3B1 H 0.465604 0.571991 0.551793 0.321 Uiso 0.451(12) 1 calc R U P D 3
H3B2 H 0.466303 0.454483 0.517623 0.321 Uiso 0.451(12) 1 calc R U P D 3
C4B C 0.516(3) 0.444(4) 0.6192(18) 0.275(9) Uani 0.451(12) 1 d D U P D 3
H4BA H 0.537320 0.497167 0.655024 0.330 Uiso 0.451(12) 1 calc R U P D 3
H4BB H 0.473955 0.408281 0.622620 0.330 Uiso 0.451(12) 1 calc R U P D 3
O2B O 0.5987(18) 0.545(3) 0.6568(14) 0.278(8) Uani 0.549(12) 1 d D U P D 4
C5B C 0.545(2) 0.459(4) 0.6364(18) 0.276(9) Uani 0.549(12) 1 d D U P D 4
H5B1 H 0.502942 0.484926 0.643589 0.331 Uiso 0.549(12) 1 calc R U P D 4
H5B2 H 0.564693 0.393507 0.663833 0.331 Uiso 0.549(12) 1 calc R U P D 4
C6B C 0.519(3) 0.423(4) 0.5657(17) 0.259(8) Uani 0.549(12) 1 d D U P D 4
H6B1 H 0.527512 0.343182 0.563903 0.310 Uiso 0.549(12) 1 calc R U P D 4
H6B2 H 0.466408 0.436137 0.543465 0.310 Uiso 0.549(12) 1 calc R U P D 4
C7B C 0.557(2) 0.487(3) 0.5306(19) 0.242(8) Uani 0.549(12) 1 d D U P D 4
H7B1 H 0.530876 0.553374 0.507331 0.290 Uiso 0.549(12) 1 calc R U P D 4
H7B2 H 0.572830 0.440046 0.503619 0.290 Uiso 0.549(12) 1 calc R U P D 4
C8B C 0.625(2) 0.514(4) 0.6098(18) 0.234(8) Uani 0.549(12) 1 d D U P D 4
H8B1 H 0.654679 0.446444 0.625176 0.280 Uiso 0.549(12) 1 calc R U P D 4
H8B2 H 0.656513 0.573375 0.606716 0.280 Uiso 0.549(12) 1 calc R U P D 4
O1C O 0.2994(4) 0.2026(5) 0.7821(3) 0.122(2) Uani 1 1 d . U . . .
O1D O 0.513(2) -0.024(4) 0.9392(18) 0.294(13) Uani 0.315(13) 1 d D U P E -1
C1D C 0.4439(18) -0.057(3) 0.9360(17) 0.291(13) Uani 0.315(13) 1 d D U P E -1
H1D1 H 0.410862 -0.075869 0.891485 0.349 Uiso 0.315(13) 1 calc R U P E -1
H1D2 H 0.422327 0.003452 0.951283 0.349 Uiso 0.315(13) 1 calc R U P E -1
C2D C 0.4582(14) -0.1586(16) 0.9796(9) 0.306(13) Uani 0.315(13) 1 d D U P E -1
H2D1 H 0.423049 -0.163751 0.998832 0.368 Uiso 0.315(13) 1 calc R U P E -1
H2D2 H 0.456765 -0.227677 0.955923 0.368 Uiso 0.315(13) 1 calc R U P E -1
C3D C 0.5339(11) -0.1354(10) 1.0305(12) 0.307(13) Uani 0.315(13) 1 d D U P E -1
H3D1 H 0.558379 -0.204347 1.051546 0.368 Uiso 0.315(13) 1 calc R U P E -1
H3D2 H 0.532979 -0.083109 1.063358 0.368 Uiso 0.315(13) 1 calc R U P E -1
C4D C 0.5697(19) -0.084(4) 0.990(3) 0.293(14) Uani 0.315(13) 1 d D U P E -1
H4D1 H 0.608690 -0.032602 1.016056 0.352 Uiso 0.315(13) 1 calc R U P E -1
H4D2 H 0.590169 -0.141739 0.971961 0.352 Uiso 0.315(13) 1 calc R U P E -1
O2D O 0.459(2) -0.008(4) 0.9768(19) 0.286(10) Uani 0.685(13) 1 d D U P E -2
C5D C 0.525(2) 0.003(6) 1.035(2) 0.296(12) Uani 0.685(13) 1 d D U P E -2
H5D1 H 0.561212 0.044932 1.025492 0.355 Uiso 0.685(13) 1 calc R U P E -2
H5D2 H 0.545246 -0.071186 1.050604 0.355 Uiso 0.685(13) 1 calc R U P E -2
C6D C 0.5115(16) 0.063(3) 1.0879(14) 0.309(13) Uani 0.685(13) 1 d D U P E -2
H6D1 H 0.512973 0.011592 1.121905 0.371 Uiso 0.685(13) 1 calc R U P E -2
H6D2 H 0.546678 0.123499 1.107343 0.371 Uiso 0.685(13) 1 calc R U P E -2
C7D C 0.4358(17) 0.109(2) 1.0502(17) 0.275(12) Uani 0.685(13) 1 d D U P E -2
H7D1 H 0.437135 0.183056 1.032319 0.331 Uiso 0.685(13) 1 calc R U P E -2
H7D2 H 0.408561 0.113225 1.077093 0.331 Uiso 0.685(13) 1 calc R U P E -2
C8D C 0.4038(15) 0.022(3) 0.9970(14) 0.279(12) Uani 0.685(13) 1 d D U P E -2
H8D1 H 0.387927 -0.043719 1.013398 0.335 Uiso 0.685(13) 1 calc R U P E -2
H8D2 H 0.361923 0.053009 0.960619 0.335 Uiso 0.685(13) 1 calc R U P E -2
O1E O 0.4227(5) 0.6873(10) 0.6675(4) 0.183(4) Uani 1 1 d . U . . .
N1 N 0.6975(2) 0.0498(3) 0.5647(2) 0.0372(10) Uani 1 1 d . U . . .
C11 C 0.5698(3) -0.1793(4) 0.5412(3) 0.0422(13) Uani 1 1 d . U . . .
H11 H 0.588171 -0.233284 0.521893 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6038(3) -0.0754(4) 0.5587(2) 0.0318(11) Uani 1 1 d . U . . .
C13 C 0.5763(2) 0.0050(4) 0.5873(2) 0.0297(10) Uani 1 1 d . U . . .
C14 C 0.6122(3) 0.1066(4) 0.6044(2) 0.0360(12) Uani 1 1 d . U . . .
H14 H 0.594936 0.162381 0.623585 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6710(3) 0.1254(4) 0.5936(3) 0.0422(13) Uani 1 1 d . U . . .
H15 H 0.695151 0.194107 0.606684 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6645(3) -0.0459(4) 0.5482(2) 0.0360(12) Uani 1 1 d . U . . .
H16 H 0.682839 -0.098392 0.528007 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4647(3) 0.3491(4) 0.8271(2) 0.0389(12) Uani 1 1 d . U . . .
C18 C 0.5105(3) 0.3076(4) 0.9375(2) 0.0385(12) Uani 1 1 d . U . . .
C19 C 0.5805(3) 0.3127(4) 0.9775(2) 0.0422(13) Uani 1 1 d . U . . .
H19 H 0.615822 0.295129 0.962170 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6016(3) 0.3438(5) 1.0415(3) 0.0436(13) Uani 1 1 d . U . . .
H20 H 0.651025 0.346521 1.069774 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5510(3) 0.3700(4) 1.0629(3) 0.0405(12) Uani 1 1 d . U . . .
H21 H 0.565559 0.392100 1.106178 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4785(3) 0.3652(4) 1.0229(2) 0.0346(11) Uani 1 1 d . U . . .
C23 C 0.4564(3) 0.3326(4) 0.9582(2) 0.0347(11) Uani 1 1 d . U . . .
C24 C 0.3813(3) 0.3265(5) 0.9195(2) 0.0433(13) Uani 1 1 d . U . . .
H24 H 0.364140 0.303915 0.876029 0.052 Uiso 1 1 calc R U . . .
C25 C 0.3347(3) 0.3530(4) 0.9449(2) 0.0398(12) Uani 1 1 d . U . . .
H25 H 0.284840 0.348162 0.918327 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4245(3) 0.3929(4) 1.0435(2) 0.0362(12) Uani 1 1 d . U . . .
H26 H 0.439077 0.417785 1.086353 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3134(3) 0.3688(5) 0.5963(3) 0.0436(13) Uani 1 1 d . U . . .
C28 C 0.2651(3) 0.4052(4) 0.4857(2) 0.0376(12) Uani 1 1 d . U . . .
C29 C 0.2215(3) 0.3384(5) 0.4377(3) 0.0455(13) Uani 1 1 d . U . . .
H29 H 0.226914 0.260341 0.441744 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1692(3) 0.3841(5) 0.3829(3) 0.0564(16) Uani 1 1 d . U . . .
H30 H 0.139121 0.336816 0.349442 0.068 Uiso 1 1 calc R U . . .
C31 C 0.1602(3) 0.4954(5) 0.3761(3) 0.0523(15) Uani 1 1 d . U . . .
H31 H 0.123697 0.525357 0.338428 0.063 Uiso 1 1 calc R U . . .
C32 C 0.2047(3) 0.5661(4) 0.4248(2) 0.0367(12) Uani 1 1 d . U . . .
C33 C 0.2602(3) 0.5210(4) 0.4808(2) 0.0319(11) Uani 1 1 d . U . . .
C34 C 0.3059(3) 0.5958(4) 0.5265(2) 0.0383(12) Uani 1 1 d . U . . .
H34 H 0.344671 0.568903 0.563682 0.046 Uiso 1 1 calc R U . . .
C35 C 0.2947(3) 0.7048(4) 0.5176(3) 0.0413(12) Uani 1 1 d . U . . .
H35 H 0.326424 0.753623 0.549075 0.050 Uiso 1 1 calc R U . . .
C36 C 0.1978(3) 0.6818(4) 0.4216(2) 0.0367(11) Uani 1 1 d . U . . .
H36 H 0.160046 0.712799 0.385129 0.044 Uiso 1 1 calc R U . . .
C1 C 0.4660(2) 0.1793(4) 0.6897(2) 0.0314(11) Uani 1 1 d . U . . .
O2 O 0.5521(2) 0.0330(3) 0.71928(17) 0.0563(11) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 0.0061 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'
Cu Cu 0.3201 1.2651 '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
O1C C1C C2C 107.0(7) . . ?
O1C C1C H1CA 110.3 . . ?
C2C C1C H1CA 110.3 . . ?
O1C C1C H1CB 110.3 . . ?
C2C C1C H1CB 110.3 . . ?
H1CA C1C H1CB 108.6 . . ?
O1E C1E C2E 114.1(17) . . ?
O1E C1E H1EA 108.7 . . ?
C2E C1E H1EA 108.7 . . ?
O1E C1E H1EB 108.7 . . ?
C2E C1E H1EB 108.7 . . ?
H1EA C1E H1EB 107.6 . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C3C C2C C1C 105.0(7) . . ?
C3C C2C H2CA 110.8 . . ?
C1C C2C H2CA 110.8 . . ?
C3C C2C H2CB 110.8 . . ?
C1C C2C H2CB 110.8 . . ?
H2CA C2C H2CB 108.8 . . ?
C1E C2E C3E 99.5(14) . . ?
C1E C2E H2EA 111.9 . . ?
C3E C2E H2EA 111.9 . . ?
C1E C2E H2EB 111.9 . . ?
C3E C2E H2EB 111.9 . . ?
H2EA C2E H2EB 109.6 . . ?
C17 O3 C18 117.0(4) . . ?
C26 N2 C25 117.4(4) . . ?
C26 N2 Cu1 124.3(3) . 4_566 ?
C25 N2 Cu1 118.2(3) . 4_566 ?
C4 C3 C2 120.3(4) . . ?
C4 C3 C17 118.2(4) . . ?
C2 C3 C17 121.5(4) . . ?
C4C C3C C2C 104.9(9) . . ?
C4C C3C H3CA 110.8 . . ?
C2C C3C H3CA 110.8 . . ?
C4C C3C H3CB 110.8 . . ?
C2C C3C H3CB 110.8 . . ?
H3CA C3C H3CB 108.9 . . ?
C4E C3E C2E 107.1(15) . . ?
C4E C3E H3EA 110.3 . . ?
C2E C3E H3EA 110.3 . . ?
C4E C3E H3EB 110.3 . . ?
C2E C3E H3EB 110.3 . . ?
H3EA C3E H3EB 108.5 . . ?
C36 N3 C35 117.8(4) . . ?
C36 N3 Cu1 122.5(3) . 3_666 ?
C35 N3 Cu1 119.6(3) . 3_666 ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C3C C4C O1C 109.9(10) . . ?
C3C C4C H4CA 109.7 . . ?
O1C C4C H4CA 109.7 . . ?
C3C C4C H4CB 109.7 . . ?
O1C C4C H4CB 109.7 . . ?
H4CA C4C H4CB 108.2 . . ?
O1E C4E C3E 108.4(12) . . ?
O1E C4E H4EA 110.0 . . ?
C3E C4E H4EA 110.0 . . ?
O1E C4E H4EB 110.0 . . ?
C3E C4E H4EB 110.0 . . ?
H4EA C4E H4EB 108.4 . . ?
C27 O5 C28 116.0(4) . . ?
O8 N4 O9 123.7(8) . . ?
O8 N4 O7 119.9(7) . . ?
O9 N4 O7 116.4(6) . . ?
N4 O7 Cu1 108.1(4) . . ?
O9' N4' O7' 144(9) . . ?
O9' N4' O8' 102(4) . . ?
O7' N4' O8' 112(6) . . ?
N4' O7' Cu1 131(5) . . ?
O10 N5 O12 123.0(6) . . ?
O10 N5 O11 120.2(5) . . ?
O12 N5 O11 116.7(6) . . ?
N5 O11 Cu1 117.5(4) . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 C27 121.4(5) . . ?
C4 C5 C27 118.8(4) . . ?
C1 C6 C5 120.3(4) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O2 C7 O1 123.4(4) . . ?
O2 C7 C1 125.9(4) . . ?
O1 C7 C1 110.7(4) . . ?
C9 C8 O1 119.6(4) . . ?
C9 C8 C13 122.6(4) . . ?
O1 C8 C13 117.6(4) . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
O7' Cu1 N1 91.8(9) . . ?
O7 Cu1 N1 88.21(17) . . ?
N2 Cu1 N1 176.85(17) 4_665 . ?
N2 Cu1 N3 87.60(16) 4_665 3_666 ?
N1 Cu1 N3 93.19(16) . 3_666 ?
N2 Cu1 O11 93.22(16) 4_665 . ?
N1 Cu1 O11 83.70(16) . . ?
N3 Cu1 O11 92.75(16) 3_666 . ?
C7 O1 C8 119.3(4) . . ?
C4A O1A C1A 104.0(14) . . ?
O1A C1A C2A 110.9(10) . . ?
O1A C1A H1AA 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 108.0 . . ?
C3A C2A C1A 100.3(9) . . ?
C3A C2A H2AA 111.7 . . ?
C1A C2A H2AA 111.7 . . ?
C3A C2A H2AB 111.7 . . ?
C1A C2A H2AB 111.7 . . ?
H2AA C2A H2AB 109.5 . . ?
C4A C3A C2A 100.5(8) . . ?
C4A C3A H3AA 111.7 . . ?
C2A C3A H3AA 111.7 . . ?
C4A C3A H3AB 111.7 . . ?
C2A C3A H3AB 111.7 . . ?
H3AA C3A H3AB 109.4 . . ?
O1A C4A C3A 107.4(9) . . ?
O1A C4A H4AA 110.2 . . ?
C3A C4A H4AA 110.2 . . ?
O1A C4A H4AB 110.2 . . ?
C3A C4A H4AB 110.2 . . ?
H4AA C4A H4AB 108.5 . . ?
C8A O2A C5A 104.2(11) . . ?
C6A C5A O2A 96.6(11) . . ?
C6A C5A H5AA 112.4 . . ?
O2A C5A H5AA 112.4 . . ?
C6A C5A H5AB 112.4 . . ?
O2A C5A H5AB 112.4 . . ?
H5AA C5A H5AB 110.0 . . ?
C7A C6A C5A 101.0(8) . . ?
C7A C6A H6AA 111.6 . . ?
C5A C6A H6AA 111.6 . . ?
C7A C6A H6AB 111.6 . . ?
C5A C6A H6AB 111.6 . . ?
H6AA C6A H6AB 109.4 . . ?
C8A C7A C6A 115.2(15) . . ?
C8A C7A H7AA 108.5 . . ?
C6A C7A H7AA 108.5 . . ?
C8A C7A H7AB 108.5 . . ?
C6A C7A H7AB 108.5 . . ?
H7AA C7A H7AB 107.5 . . ?
C7A C8A O2A 99.8(12) . . ?
C7A C8A H8AA 111.8 . . ?
O2A C8A H8AA 111.8 . . ?
C7A C8A H8AB 111.8 . . ?
O2A C8A H8AB 111.8 . . ?
H8AA C8A H8AB 109.5 . . ?
C1B O1B C4B 104.8(19) . . ?
O1B C1B C2B 106.5(9) . . ?
O1B C1B H1BA 110.4 . . ?
C2B C1B H1BA 110.4 . . ?
O1B C1B H1BB 110.4 . . ?
C2B C1B H1BB 110.4 . . ?
H1BA C1B H1BB 108.6 . . ?
C1B C2B C3B 102.0(8) . . ?
C1B C2B H2B1 111.4 . . ?
C3B C2B H2B1 111.4 . . ?
C1B C2B H2B2 111.4 . . ?
C3B C2B H2B2 111.4 . . ?
H2B1 C2B H2B2 109.2 . . ?
C4B C3B C2B 94(3) . . ?
C4B C3B H3B1 112.9 . . ?
C2B C3B H3B1 112.9 . . ?
C4B C3B H3B2 112.9 . . ?
C2B C3B H3B2 112.9 . . ?
H3B1 C3B H3B2 110.4 . . ?
O1B C4B C3B 105.4(10) . . ?
O1B C4B H4BA 110.7 . . ?
C3B C4B H4BA 110.7 . . ?
O1B C4B H4BB 110.7 . . ?
C3B C4B H4BB 110.7 . . ?
H4BA C4B H4BB 108.8 . . ?
C8B O2B C5B 92(3) . . ?
O2B C5B C6B 115(3) . . ?
O2B C5B H5B1 108.4 . . ?
C6B C5B H5B1 108.4 . . ?
O2B C5B H5B2 108.4 . . ?
C6B C5B H5B2 108.4 . . ?
H5B1 C5B H5B2 107.5 . . ?
C7B C6B C5B 112(4) . . ?
C7B C6B H6B1 109.1 . . ?
C5B C6B H6B1 109.1 . . ?
C7B C6B H6B2 109.1 . . ?
C5B C6B H6B2 109.1 . . ?
H6B1 C6B H6B2 107.9 . . ?
C6B C7B C8B 85(3) . . ?
C6B C7B H7B1 114.5 . . ?
C8B C7B H7B1 114.5 . . ?
C6B C7B H7B2 114.5 . . ?
C8B C7B H7B2 114.5 . . ?
H7B1 C7B H7B2 111.6 . . ?
O2B C8B C7B 115(3) . . ?
O2B C8B H8B1 108.4 . . ?
C7B C8B H8B1 108.4 . . ?
O2B C8B H8B2 108.4 . . ?
C7B C8B H8B2 108.4 . . ?
H8B1 C8B H8B2 107.5 . . ?
C1C O1C C4C 104.7(7) . . ?
C4D O1D C1D 110.1(8) . . ?
O1D C1D C2D 105.5(9) . . ?
O1D C1D H1D1 110.6 . . ?
C2D C1D H1D1 110.6 . . ?
O1D C1D H1D2 110.6 . . ?
C2D C1D H1D2 110.6 . . ?
H1D1 C1D H1D2 108.8 . . ?
C3D C2D C1D 102.2(8) . . ?
C3D C2D H2D1 111.3 . . ?
C1D C2D H2D1 111.3 . . ?
C3D C2D H2D2 111.3 . . ?
C1D C2D H2D2 111.3 . . ?
H2D1 C2D H2D2 109.2 . . ?
C2D C3D C4D 101.4(17) . . ?
C2D C3D H3D1 111.5 . . ?
C4D C3D H3D1 111.5 . . ?
C2D C3D H3D2 111.5 . . ?
C4D C3D H3D2 111.5 . . ?
H3D1 C3D H3D2 109.3 . . ?
O1D C4D C3D 105.5(8) . . ?
O1D C4D H4D1 110.6 . . ?
C3D C4D H4D1 110.6 . . ?
O1D C4D H4D2 110.6 . . ?
C3D C4D H4D2 110.6 . . ?
H4D1 C4D H4D2 108.8 . . ?
C8D O2D C5D 103(3) . . ?
O2D C5D C6D 111(2) . . ?
O2D C5D H5D1 109.3 . . ?
C6D C5D H5D1 109.3 . . ?
O2D C5D H5D2 109.3 . . ?
C6D C5D H5D2 109.3 . . ?
H5D1 C5D H5D2 108.0 . . ?
C7D C6D C5D 101.4(9) . . ?
C7D C6D H6D1 111.5 . . ?
C5D C6D H6D1 111.5 . . ?
C7D C6D H6D2 111.5 . . ?
C5D C6D H6D2 111.5 . . ?
H6D1 C6D H6D2 109.3 . . ?
C6D C7D C8D 101.6(9) . . ?
C6D C7D H7D1 111.4 . . ?
C8D C7D H7D1 111.4 . . ?
C6D C7D H7D2 111.4 . . ?
C8D C7D H7D2 111.4 . . ?
H7D1 C7D H7D2 109.3 . . ?
O2D C8D C7D 107(3) . . ?
O2D C8D H8D1 110.3 . . ?
C7D C8D H8D1 110.3 . . ?
O2D C8D H8D2 110.3 . . ?
C7D C8D H8D2 110.3 . . ?
H8D1 C8D H8D2 108.5 . . ?
C1E O1E C4E 106.2(14) . . ?
C16 N1 C15 117.9(4) . . ?
C16 N1 Cu1 118.5(3) . . ?
C15 N1 Cu1 123.4(3) . . ?
C10 C11 C12 120.0(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C16 C12 C11 123.0(4) . . ?
C16 C12 C13 117.1(4) . . ?
C11 C12 C13 120.0(4) . . ?
C14 C13 C8 125.0(4) . . ?
C14 C13 C12 118.0(4) . . ?
C8 C13 C12 117.1(4) . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 N1 122.9(5) . . ?
C14 C15 H15 118.6 . . ?
N1 C15 H15 118.6 . . ?
N1 C16 C12 124.0(4) . . ?
N1 C16 H16 118.0 . . ?
C12 C16 H16 118.0 . . ?
O4 C17 O3 123.9(5) . . ?
O4 C17 C3 123.0(5) . . ?
O3 C17 C3 113.1(4) . . ?
C19 C18 C23 121.6(5) . . ?
C19 C18 O3 118.5(4) . . ?
C23 C18 O3 119.8(4) . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 121.4(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C26 122.8(5) . . ?
C21 C22 C23 119.7(4) . . ?
C26 C22 C23 117.5(4) . . ?
C18 C23 C22 117.3(4) . . ?
C18 C23 C24 125.1(5) . . ?
C22 C23 C24 117.6(4) . . ?
C25 C24 C23 119.5(5) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 N2 123.6(5) . . ?
C24 C25 H25 118.2 . . ?
N2 C25 H25 118.2 . . ?
N2 C26 C22 124.3(5) . . ?
N2 C26 H26 117.9 . . ?
C22 C26 H26 117.9 . . ?
O6 C27 O5 123.1(5) . . ?
O6 C27 C5 125.9(5) . . ?
O5 C27 C5 111.0(4) . . ?
C29 C28 O5 118.9(5) . . ?
C29 C28 C33 121.7(5) . . ?
O5 C28 C33 119.2(4) . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 121.1(5) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C36 123.2(5) . . ?
C31 C32 C33 119.9(5) . . ?
C36 C32 C33 117.0(5) . . ?
C28 C33 C34 125.2(5) . . ?
C28 C33 C32 117.2(4) . . ?
C34 C33 C32 117.5(4) . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 N3 123.2(5) . . ?
C34 C35 H35 118.4 . . ?
N3 C35 H35 118.4 . . ?
N3 C36 C32 124.4(5) . . ?
N3 C36 H36 117.8 . . ?
C32 C36 H36 117.8 . . ?
C6 C1 C2 120.2(4) . . ?
C6 C1 C7 120.4(4) . . ?
C2 C1 C7 119.3(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
C1C O1C 1.379(10) . ?
C1C C2C 1.473(11) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1E O1E 1.322(15) . ?
C1E C2E 1.50(2) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C2 C1 1.387(6) . ?
C2 C3 1.394(7) . ?
C2 H2 0.9500 . ?
C2C C3C 1.470(12) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2E C3E 1.51(2) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
O3 C17 1.356(6) . ?
O3 C18 1.414(6) . ?
N2 C26 1.311(6) . ?
N2 C25 1.378(6) . ?
N2 Cu1 2.016(4) 4_566 ?
C3 C4 1.375(7) . ?
C3 C17 1.486(7) . ?
C3C C4C 1.418(14) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3E C4E 1.464(19) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
O4 C17 1.206(6) . ?
N3 C36 1.304(6) . ?
N3 C35 1.371(6) . ?
N3 Cu1 2.051(4) 3_666 ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C4C O1C 1.433(13) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4E O1E 1.442(16) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
O5 C27 1.373(6) . ?
O5 C28 1.401(6) . ?
N4 O8 1.215(8) . ?
N4 O9 1.263(9) . ?
N4 O7 1.264(9) . ?
O7 Cu1 2.009(5) . ?
N4' O9' 1.17(6) . ?
N4' O7' 1.200(11) . ?
N4' O8' 1.47(8) . ?
O7' Cu1 1.78(4) . ?
N5 O10 1.231(7) . ?
N5 O12 1.246(7) . ?
N5 O11 1.249(6) . ?
O11 Cu1 2.219(4) . ?
C5 C6 1.382(7) . ?
C5 C27 1.473(7) . ?
O6 C27 1.196(6) . ?
C6 C1 1.378(7) . ?
C6 H6 0.9500 . ?
C7 O2 1.197(6) . ?
C7 O1 1.343(6) . ?
C7 C1 1.481(7) . ?
C8 C9 1.347(7) . ?
C8 O1 1.407(5) . ?
C8 C13 1.411(7) . ?
C9 C10 1.403(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.358(7) . ?
C10 H10 0.9500 . ?
Cu1 N1 2.020(4) . ?
O1A C4A 1.422(10) . ?
O1A C1A 1.455(10) . ?
C1A C2A 1.542(10) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.539(10) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.528(10) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
O2A C8A 1.401(10) . ?
O2A C5A 1.66(3) . ?
C5A C6A 1.532(10) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.526(10) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.27(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
O1B C1B 1.441(10) . ?
O1B C4B 1.445(11) . ?
C1B C2B 1.525(10) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.539(10) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.536(11) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
O2B C8B 1.442(10) . ?
O2B C5B 1.447(11) . ?
C5B C6B 1.545(10) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B C7B 1.535(10) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.80(5) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
O1D C4D 1.445(10) . ?
O1D C1D 1.450(10) . ?
C1D C2D 1.534(10) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C3D 1.531(10) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D C4D 1.538(10) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
O2D C8D 1.441(10) . ?
O2D C5D 1.463(10) . ?
C5D C6D 1.535(10) . ?
C5D H5D1 0.9900 . ?
C5D H5D2 0.9900 . ?
C6D C7D 1.531(10) . ?
C6D H6D1 0.9900 . ?
C6D H6D2 0.9900 . ?
C7D C8D 1.537(10) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
N1 C16 1.314(6) . ?
N1 C15 1.367(6) . ?
C11 C12 1.411(7) . ?
C11 H11 0.9500 . ?
C12 C16 1.407(7) . ?
C12 C13 1.414(6) . ?
C13 C14 1.401(7) . ?
C14 C15 1.344(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.346(7) . ?
C18 C23 1.408(7) . ?
C19 C20 1.401(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.353(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(7) . ?
C21 H21 0.9500 . ?
C22 C26 1.412(7) . ?
C22 C23 1.415(7) . ?
C23 C24 1.424(7) . ?
C24 C25 1.346(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.359(7) . ?
C28 C33 1.405(7) . ?
C29 C30 1.385(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.358(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(7) . ?
C31 H31 0.9500 . ?
C32 C36 1.405(7) . ?
C32 C33 1.424(7) . ?
C33 C34 1.408(7) . ?
C34 C35 1.339(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
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
O1C C1C C2C C3C -24.7(11) . . . . ?
O1E C1E C2E C3E 21(2) . . . . ?
C1 C2 C3 C4 5.0(7) . . . . ?
C1 C2 C3 C17 -174.7(5) . . . . ?
C1C C2C C3C C4C 9.1(12) . . . . ?
C1E C2E C3E C4E -11(2) . . . . ?
C2 C3 C4 C5 -2.8(8) . . . . ?
C17 C3 C4 C5 176.9(5) . . . . ?
C2C C3C C4C O1C 8.9(14) . . . . ?
C2E C3E C4E O1E 0(2) . . . . ?
O8 N4 O7 Cu1 176.5(7) . . . . ?
O9 N4 O7 Cu1 -5.6(10) . . . . ?
O9' N4' O7' Cu1 -163(10) . . . . ?
O8' N4' O7' Cu1 -4(10) . . . . ?
O10 N5 O11 Cu1 24.3(6) . . . . ?
O12 N5 O11 Cu1 -158.8(4) . . . . ?
C3 C4 C5 C6 -1.2(8) . . . . ?
C3 C4 C5 C27 175.7(5) . . . . ?
C4 C5 C6 C1 3.0(7) . . . . ?
C27 C5 C6 C1 -173.8(5) . . . . ?
O1 C8 C9 C10 172.6(5) . . . . ?
C13 C8 C9 C10 -1.4(8) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?
N4' O7' Cu1 N2 -99(6) . . . 4_665 ?
N4' O7' Cu1 N1 80(6) . . . . ?
N4' O7' Cu1 N3 174(6) . . . 3_666 ?
O2 C7 O1 C8 -2.3(7) . . . . ?
C1 C7 O1 C8 175.8(4) . . . . ?
C9 C8 O1 C7 101.8(5) . . . . ?
C13 C8 O1 C7 -83.9(5) . . . . ?
C4A O1A C1A C2A -8(4) . . . . ?
O1A C1A C2A C3A -17(4) . . . . ?
C1A C2A C3A C4A 33(3) . . . . ?
C1A O1A C4A C3A 32(3) . . . . ?
C2A C3A C4A O1A -42(2) . . . . ?
C8A O2A C5A C6A 37(2) . . . . ?
O2A C5A C6A C7A -12(2) . . . . ?
C5A C6A C7A C8A -18(3) . . . . ?
C6A C7A C8A O2A 43(2) . . . . ?
C5A O2A C8A C7A -48(2) . . . . ?
C4B O1B C1B C2B -3(4) . . . . ?
O1B C1B C2B C3B -29(3) . . . . ?
C1B C2B C3B C4B 46(3) . . . . ?
C1B O1B C4B C3B 35(5) . . . . ?
C2B C3B C4B O1B -50(4) . . . . ?
C8B O2B C5B C6B -27(5) . . . . ?
O2B C5B C6B C7B 1(7) . . . . ?
C5B C6B C7B C8B 21(5) . . . . ?
C5B O2B C8B C7B 45(4) . . . . ?
C6B C7B C8B O2B -44(4) . . . . ?
C2C C1C O1C C4C 29.8(12) . . . . ?
C3C C4C O1C C1C -24.5(14) . . . . ?
C4D O1D C1D C2D -11(4) . . . . ?
O1D C1D C2D C3D 31(3) . . . . ?
C1D C2D C3D C4D -38(4) . . . . ?
C1D O1D C4D C3D -14(5) . . . . ?
C2D C3D C4D O1D 33(5) . . . . ?
C8D O2D C5D C6D -12(5) . . . . ?
O2D C5D C6D C7D -12(5) . . . . ?
C5D C6D C7D C8D 30(4) . . . . ?
C5D O2D C8D C7D 32(3) . . . . ?
C6D C7D C8D O2D -40(3) . . . . ?
C2E C1E O1E C4E -22(2) . . . . ?
C3E C4E O1E C1E 13.1(19) . . . . ?
C9 C10 C11 C12 1.1(9) . . . . ?
C10 C11 C12 C16 -179.1(5) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C9 C8 C13 C14 -178.8(5) . . . . ?
O1 C8 C13 C14 7.1(7) . . . . ?
C9 C8 C13 C12 2.3(7) . . . . ?
O1 C8 C13 C12 -171.8(4) . . . . ?
C16 C12 C13 C14 -1.5(7) . . . . ?
C11 C12 C13 C14 179.5(5) . . . . ?
C16 C12 C13 C8 177.6(4) . . . . ?
C11 C12 C13 C8 -1.5(7) . . . . ?
C8 C13 C14 C15 -179.1(5) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C13 C14 C15 N1 1.7(8) . . . . ?
C16 N1 C15 C14 -1.5(8) . . . . ?
Cu1 N1 C15 C14 172.3(4) . . . . ?
C15 N1 C16 C12 -0.2(8) . . . . ?
Cu1 N1 C16 C12 -174.4(4) . . . . ?
C11 C12 C16 N1 -179.3(5) . . . . ?
C13 C12 C16 N1 1.7(7) . . . . ?
C18 O3 C17 O4 -1.7(7) . . . . ?
C18 O3 C17 C3 -179.6(4) . . . . ?
C4 C3 C17 O4 -26.3(8) . . . . ?
C2 C3 C17 O4 153.3(5) . . . . ?
C4 C3 C17 O3 151.5(5) . . . . ?
C2 C3 C17 O3 -28.8(7) . . . . ?
C17 O3 C18 C19 -109.2(5) . . . . ?
C17 O3 C18 C23 73.3(6) . . . . ?
C23 C18 C19 C20 -0.2(8) . . . . ?
O3 C18 C19 C20 -177.7(5) . . . . ?
C18 C19 C20 C21 -0.8(8) . . . . ?
C19 C20 C21 C22 0.9(8) . . . . ?
C20 C21 C22 C26 -179.4(5) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C19 C18 C23 C22 0.9(7) . . . . ?
O3 C18 C23 C22 178.4(4) . . . . ?
C19 C18 C23 C24 -178.3(5) . . . . ?
O3 C18 C23 C24 -0.9(8) . . . . ?
C21 C22 C23 C18 -0.7(7) . . . . ?
C26 C22 C23 C18 178.5(5) . . . . ?
C21 C22 C23 C24 178.6(5) . . . . ?
C26 C22 C23 C24 -2.2(7) . . . . ?
C18 C23 C24 C25 -179.8(5) . . . . ?
C22 C23 C24 C25 0.9(8) . . . . ?
C23 C24 C25 N2 0.2(8) . . . . ?
C26 N2 C25 C24 0.1(8) . . . . ?
Cu1 N2 C25 C24 -177.5(4) 4_566 . . . ?
C25 N2 C26 C22 -1.5(8) . . . . ?
Cu1 N2 C26 C22 175.9(4) 4_566 . . . ?
C21 C22 C26 N2 -178.2(5) . . . . ?
C23 C22 C26 N2 2.6(8) . . . . ?
C28 O5 C27 O6 1.6(8) . . . . ?
C28 O5 C27 C5 -178.3(4) . . . . ?
C6 C5 C27 O6 153.8(6) . . . . ?
C4 C5 C27 O6 -23.0(9) . . . . ?
C6 C5 C27 O5 -26.4(7) . . . . ?
C4 C5 C27 O5 156.8(5) . . . . ?
C27 O5 C28 C29 -114.8(6) . . . . ?
C27 O5 C28 C33 69.8(6) . . . . ?
O5 C28 C29 C30 -177.1(5) . . . . ?
C33 C28 C29 C30 -1.8(9) . . . . ?
C28 C29 C30 C31 -0.4(10) . . . . ?
C29 C30 C31 C32 0.7(10) . . . . ?
C30 C31 C32 C36 -178.9(6) . . . . ?
C30 C31 C32 C33 1.1(9) . . . . ?
C29 C28 C33 C34 -176.1(5) . . . . ?
O5 C28 C33 C34 -0.9(8) . . . . ?
C29 C28 C33 C32 3.5(8) . . . . ?
O5 C28 C33 C32 178.7(4) . . . . ?
C31 C32 C33 C28 -3.1(7) . . . . ?
C36 C32 C33 C28 176.9(5) . . . . ?
C31 C32 C33 C34 176.5(5) . . . . ?
C36 C32 C33 C34 -3.5(7) . . . . ?
C28 C33 C34 C35 -177.9(5) . . . . ?
C32 C33 C34 C35 2.5(7) . . . . ?
C33 C34 C35 N3 0.4(8) . . . . ?
C36 N3 C35 C34 -2.1(8) . . . . ?
Cu1 N3 C35 C34 173.8(4) 3_666 . . . ?
C35 N3 C36 C32 0.9(7) . . . . ?
Cu1 N3 C36 C32 -174.9(4) 3_666 . . . ?
C31 C32 C36 N3 -178.1(5) . . . . ?
C33 C32 C36 N3 1.9(8) . . . . ?
C5 C6 C1 C2 -0.8(7) . . . . ?
C5 C6 C1 C7 176.7(5) . . . . ?
C3 C2 C1 C6 -3.2(7) . . . . ?
C3 C2 C1 C7 179.4(4) . . . . ?
O2 C7 C1 C6 178.3(5) . . . . ?
O1 C7 C1 C6 0.2(6) . . . . ?
O2 C7 C1 C2 -4.2(8) . . . . ?
O1 C7 C1 C2 177.7(4) . . . . ?
