#------------------------------------------------------------------------------
#$Date: 2024-02-05 07:09:33 +0200 (Mon, 05 Feb 2024) $
#$Revision: 289669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570911.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_1570911
loop_
_publ_author_name
'Lin, Shu-Yu'
'Shen, Yi-Lin'
'Chen, Wei-Hao'
'Govindaraj, Manivannan'
'Chen, Jhy-Der'
_publ_section_title
;
 Cu(II) Coordination Polymers Containing Mixed Ligands with Different
 Flexibilities: Structural Diversity and Iodine Adsorption.
;
_journal_issue                   2
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              311
_journal_paper_doi               10.3390/molecules29020311
_journal_volume                  29
_journal_year                    2024
_chemical_formula_sum            'C36 H53 Cu1.5 N6 O17.5'
_chemical_formula_weight         945.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                99.7718(14)
_cell_angle_beta                 94.3827(15)
_cell_angle_gamma                105.8728(14)
_cell_formula_units_Z            2
_cell_length_a                   8.9062(2)
_cell_length_b                   11.2565(3)
_cell_length_c                   22.7418(5)
_cell_measurement_reflns_used    9121
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.38
_cell_volume                     2142.95(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31733
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         1.833
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       plate
_exptl_crystal_F_000             989
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0550
_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)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6028
_reflns_number_total             10315
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            allcif.cif
_cod_data_source_block           2
_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/current/MDPI/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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'C36 H53 Cu1.50 N6 O17.50'
_cod_database_code               1570911
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.732
_shelx_estimated_absorpt_t_max   0.922
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 1.500000 0.500000 1.500000 0.01812(15) Uani 1 2 d S . P . .
Cu2 Cu 0.83852(4) 0.82910(4) 0.83300(2) 0.01988(12) Uani 1 1 d . . . . .
O1 O 1.1486(3) 0.5429(2) 1.30839(11) 0.0374(7) Uani 1 1 d . . . . .
O2 O 1.0989(3) 0.8337(2) 1.04017(12) 0.0432(7) Uani 1 1 d . . . . .
O3 O 0.5434(3) 0.8637(2) 0.63200(11) 0.0392(7) Uani 1 1 d . . . . .
O4 O 1.4827(2) 0.46519(19) 1.58118(9) 0.0205(5) Uani 1 1 d . . . . .
O5 O 1.3123(3) 0.2718(2) 1.55967(10) 0.0304(6) Uani 1 1 d . . . . .
O6 O 1.1208(3) 0.0648(2) 1.72213(11) 0.0323(6) Uani 1 1 d . . . . .
O7 O 1.1563(3) 0.1727(2) 1.81634(10) 0.0285(6) Uani 1 1 d . . . . .
O8 O 1.7043(3) 0.66170(19) 1.78955(10) 0.0224(5) Uani 1 1 d . . . . .
O9 O 1.6116(3) 0.5790(2) 1.86623(10) 0.0335(6) Uani 1 1 d . . . . .
O10 O 0.8931(3) 0.8714(2) 0.74472(10) 0.0296(6) Uani 1 1 d . . . . .
H10C H 0.929640 0.816221 0.725525 0.036 Uiso 1 1 d R U . . .
H10D H 0.959080 0.943711 0.748506 0.036 Uiso 1 1 d R U . . .
O11 O 0.9794(2) 1.00226(19) 0.87318(10) 0.0225(5) Uani 1 1 d . . . . .
H11C H 0.927307 1.047956 0.890305 0.027 Uiso 1 1 d R U . . .
H11D H 1.031587 1.039666 0.848456 0.027 Uiso 1 1 d R U . . .
N1 N 1.3175(3) 0.5780(2) 1.50608(12) 0.0176(6) Uani 1 1 d . . . . .
N2 N 1.1122(3) 0.7182(3) 1.36199(13) 0.0290(7) Uani 1 1 d . . . . .
H2A H 1.134953 0.799009 1.367833 0.035 Uiso 1 1 calc R U . . .
N3 N 1.2671(4) 0.7216(3) 1.01914(13) 0.0376(8) Uani 1 1 d . . . . .
H3A H 1.300852 0.659871 1.025807 0.045 Uiso 1 1 calc R U . . .
N4 N 1.0182(3) 0.7581(2) 0.84799(12) 0.0206(6) Uani 1 1 d . . . . .
N5 N 0.6469(3) 0.8889(2) 0.82895(12) 0.0204(6) Uani 1 1 d . . . . .
N6 N 0.3528(3) 0.9384(3) 0.66667(12) 0.0273(7) Uani 1 1 d . . . . .
H6A H 0.302161 0.993258 0.665973 0.033 Uiso 1 1 calc R U . . .
C1 C 1.2363(4) 0.5928(3) 1.45719(15) 0.0212(8) Uani 1 1 d . . . . .
H1A H 1.266262 0.568306 1.419816 0.025 Uiso 1 1 calc R U . . .
C2 C 1.1101(4) 0.6428(3) 1.45909(15) 0.0229(8) Uani 1 1 d . . . . .
C3 C 1.0672(4) 0.6786(3) 1.51463(16) 0.0258(8) Uani 1 1 d . . . . .
H3B H 0.982615 0.711757 1.517771 0.031 Uiso 1 1 calc R U . . .
C4 C 1.1495(4) 0.6654(3) 1.56546(16) 0.0257(8) Uani 1 1 d . . . . .
H4A H 1.121517 0.689663 1.603217 0.031 Uiso 1 1 calc R U . . .
C5 C 1.2736(4) 0.6158(3) 1.55990(15) 0.0233(8) Uani 1 1 d . . . . .
H5A H 1.329582 0.608062 1.594562 0.028 Uiso 1 1 calc R U . . .
C6 C 1.0198(4) 0.6528(4) 1.40250(16) 0.0321(9) Uani 1 1 d . . . . .
H6B H 0.963192 0.568316 1.380932 0.039 Uiso 1 1 calc R U . . .
H6C H 0.942150 0.695467 1.413689 0.039 Uiso 1 1 calc R U . . .
C7 C 1.1632(4) 0.6576(3) 1.31583(16) 0.0278(9) Uani 1 1 d . . . . .
C8 C 1.2345(4) 0.7327(3) 1.27061(16) 0.0313(9) Uani 1 1 d . . . . .
H8A H 1.344859 0.736823 1.271318 0.038 Uiso 1 1 calc R U . . .
H8B H 1.227265 0.817963 1.280969 0.038 Uiso 1 1 calc R U . . .
C9 C 1.1480(4) 0.6710(3) 1.20833(16) 0.0308(9) Uani 1 1 d . . . . .
H9A H 1.036899 0.662569 1.209078 0.037 Uiso 1 1 calc R U . . .
H9B H 1.159150 0.586848 1.198207 0.037 Uiso 1 1 calc R U . . .
C10 C 1.2046(4) 0.7418(3) 1.15931(16) 0.0331(9) Uani 1 1 d . . . . .
H10B H 1.195706 0.826606 1.169346 0.040 Uiso 1 1 calc R U . . .
H10A H 1.314730 0.747857 1.157125 0.040 Uiso 1 1 calc R U . . .
C11 C 1.1099(5) 0.6766(4) 1.09859(16) 0.0388(10) Uani 1 1 d . . . . .
H11B H 1.124576 0.593769 1.087609 0.047 Uiso 1 1 calc R U . . .
H11A H 0.999088 0.665114 1.101797 0.047 Uiso 1 1 calc R U . . .
C12 C 1.1554(4) 0.7484(3) 1.04985(16) 0.0314(9) Uani 1 1 d . . . . .
C13 C 1.3344(4) 0.7920(4) 0.97481(16) 0.0369(10) Uani 1 1 d . . . . .
H13A H 1.438958 0.783824 0.970833 0.044 Uiso 1 1 calc R U . . .
H13B H 1.344703 0.880586 0.988783 0.044 Uiso 1 1 calc R U . . .
C14 C 1.2356(4) 0.7471(3) 0.91422(16) 0.0273(9) Uani 1 1 d . . . . .
C15 C 1.2629(4) 0.6578(3) 0.86977(18) 0.0316(9) Uani 1 1 d . . . . .
H15A H 1.344876 0.623394 0.876719 0.038 Uiso 1 1 calc R U . . .
C16 C 1.1681(4) 0.6202(3) 0.81520(18) 0.0332(9) Uani 1 1 d . . . . .
H16A H 1.186377 0.561012 0.784905 0.040 Uiso 1 1 calc R U . . .
C17 C 1.0461(4) 0.6709(3) 0.80586(16) 0.0253(8) Uani 1 1 d . . . . .
H17A H 0.981134 0.643745 0.769238 0.030 Uiso 1 1 calc R U . . .
C18 C 1.1121(4) 0.7952(3) 0.90054(16) 0.0283(9) Uani 1 1 d . . . . .
H18A H 1.093723 0.856728 0.929557 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5548(4) 0.8604(3) 0.77583(15) 0.0223(8) Uani 1 1 d . . . . .
H19A H 0.584462 0.815369 0.742834 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4179(4) 0.8948(3) 0.76779(15) 0.0226(8) Uani 1 1 d . . . . .
C21 C 0.3774(4) 0.9636(3) 0.81722(16) 0.0251(8) Uani 1 1 d . . . . .
H21A H 0.286556 0.988764 0.813631 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4714(4) 0.9949(3) 0.87170(17) 0.0318(9) Uani 1 1 d . . . . .
H22A H 0.445921 1.042503 0.904910 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6037(4) 0.9547(3) 0.87638(16) 0.0273(8) Uani 1 1 d . . . . .
H23A H 0.665260 0.973618 0.913564 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3164(4) 0.8519(3) 0.70824(15) 0.0276(8) Uani 1 1 d . . . . .
H24A H 0.326635 0.771002 0.689325 0.033 Uiso 1 1 calc R U . . .
H24B H 0.207420 0.839263 0.715079 0.033 Uiso 1 1 calc R U . . .
C25 C 0.4619(4) 0.9353(3) 0.62963(16) 0.0273(8) Uani 1 1 d . . . . .
C26 C 0.4784(5) 1.0211(3) 0.58500(16) 0.0349(10) Uani 1 1 d . . . . .
H26A H 0.388316 1.053796 0.583610 0.042 Uiso 1 1 calc R U . . .
H26B H 0.571922 1.092074 0.598661 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4897(5) 0.9568(3) 0.52263(15) 0.0307(9) Uani 1 1 d . . . . .
H27A H 0.394989 0.886997 0.508708 0.046 Uiso 1 1 calc R U . . .
H27B H 0.578131 0.922213 0.524298 0.046 Uiso 1 1 calc R U . . .
C28 C 1.3960(4) 0.3671(3) 1.59566(15) 0.0182(7) Uani 1 1 d . . . . .
C29 C 1.3984(4) 0.3701(3) 1.66234(14) 0.0169(7) Uani 1 1 d . . . . .
C30 C 1.2969(4) 0.2719(3) 1.68233(15) 0.0195(7) Uani 1 1 d . . . . .
H30A H 1.229744 0.204878 1.654310 0.023 Uiso 1 1 calc R U . . .
C31 C 1.2936(4) 0.2719(3) 1.74341(15) 0.0176(7) Uani 1 1 d . . . . .
C32 C 1.1815(4) 0.1622(3) 1.76226(15) 0.0211(8) Uani 1 1 d . . . . .
C33 C 1.3944(4) 0.3719(3) 1.78496(15) 0.0190(7) Uani 1 1 d . . . . .
H33A H 1.391818 0.373159 1.825863 0.023 Uiso 1 1 calc R U . . .
C34 C 1.4997(4) 0.4709(3) 1.76618(15) 0.0174(7) Uani 1 1 d . . . . .
C35 C 1.6128(4) 0.5775(3) 1.81145(15) 0.0198(7) Uani 1 1 d . . . . .
C36 C 1.4988(4) 0.4698(3) 1.70467(14) 0.0181(7) Uani 1 1 d . . . . .
H36A H 1.566255 0.536507 1.691799 0.022 Uiso 1 1 calc R U . . .
O12 O 1.3189(3) 0.2929(2) 1.44366(10) 0.0304(6) Uani 1 1 d . . . . .
H12C H 1.385489 0.260788 1.427498 0.037 Uiso 1 1 d R U . . .
H12D H 1.303830 0.267678 1.476498 0.037 Uiso 1 1 d R U . . .
O13 O 0.3221(4) 1.2233(3) 0.93445(16) 0.0880(12) Uani 1 1 d . . . . .
H13C H 0.267000 1.211764 0.900653 0.106 Uiso 1 1 d R U . . .
H13D H 0.276450 1.167624 0.953403 0.106 Uiso 1 1 d R U . . .
O14 O 1.1130(4) 0.9755(3) 1.37972(17) 0.0978(14) Uani 1 1 d . . . . .
H14A H 1.185658 1.044900 1.384950 0.117 Uiso 1 1 d R U . . .
H14B H 1.031138 0.973390 1.357249 0.117 Uiso 1 1 d R U . . .
O15 O 0.7763(3) 0.7947(3) 0.95069(14) 0.0660(10) Uani 1 1 d . . . . .
H15D H 0.861772 0.819221 0.936010 0.079 Uiso 1 1 d R U . . .
H15E H 0.729922 0.717761 0.935340 0.079 Uiso 1 1 d R U . . .
O16 O 1.4492(3) 0.5616(2) 1.04656(12) 0.0500(8) Uani 1 1 d . . . . .
H16B H 1.397063 0.485085 1.044136 0.060 Uiso 1 1 d R U . . .
H16C H 1.495073 0.592505 1.082246 0.060 Uiso 1 1 d R U . . .
O17 O 0.8802(3) 0.6831(2) 1.65223(10) 0.0318(6) Uani 1 1 d . . . . .
H17C H 0.811038 0.680027 1.623647 0.038 Uiso 1 1 d R U . . .
H17D H 0.853238 0.614587 1.665007 0.038 Uiso 1 1 d R U . . .
O18 O 0.9276(10) 0.9702(8) 1.4719(5) 0.181(6) Uani 0.5 1 d . . P . .
H18D H 0.835993 0.955700 1.453269 0.217 Uiso 0.5 1 d R U P . .
H18E H 0.989423 0.959860 1.446140 0.217 Uiso 0.5 1 d R U P . .
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
O4 Cu1 O4 180.0 2_868 . ?
O4 Cu1 N1 90.17(9) 2_868 2_868 ?
O4 Cu1 N1 89.83(9) . 2_868 ?
O4 Cu1 N1 89.84(9) 2_868 . ?
O4 Cu1 N1 90.16(9) . . ?
N1 Cu1 N1 180.0 2_868 . ?
O8 Cu2 N5 87.83(10) 1_454 . ?
O8 Cu2 N4 90.76(10) 1_454 . ?
N5 Cu2 N4 171.11(10) . . ?
O8 Cu2 O11 176.93(8) 1_454 . ?
N5 Cu2 O11 92.57(10) . . ?
N4 Cu2 O11 89.30(10) . . ?
O8 Cu2 O10 87.32(8) 1_454 . ?
N5 Cu2 O10 92.77(9) . . ?
N4 Cu2 O10 95.94(10) . . ?
O11 Cu2 O10 89.61(8) . . ?
C28 O4 Cu1 127.3(2) . . ?
C35 O8 Cu2 127.4(2) . 1_656 ?
Cu2 O10 H10C 111.0 . . ?
Cu2 O10 H10D 111.1 . . ?
H10C O10 H10D 109.2 . . ?
Cu2 O11 H11C 111.6 . . ?
Cu2 O11 H11D 111.9 . . ?
H11C O11 H11D 109.6 . . ?
C1 N1 C5 117.2(3) . . ?
C1 N1 Cu1 121.8(2) . . ?
C5 N1 Cu1 121.0(2) . . ?
C7 N2 C6 122.2(3) . . ?
C7 N2 H2A 118.9 . . ?
C6 N2 H2A 118.9 . . ?
C12 N3 C13 122.8(3) . . ?
C12 N3 H3A 118.6 . . ?
C13 N3 H3A 118.6 . . ?
C18 N4 C17 118.2(3) . . ?
C18 N4 Cu2 121.0(2) . . ?
C17 N4 Cu2 120.8(2) . . ?
C23 N5 C19 118.0(3) . . ?
C23 N5 Cu2 123.9(2) . . ?
C19 N5 Cu2 118.1(2) . . ?
C25 N6 C24 122.4(3) . . ?
C25 N6 H6A 118.8 . . ?
C24 N6 H6A 118.8 . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C6 121.2(3) . . ?
C1 C2 C6 121.3(3) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3B 120.1 . . ?
C2 C3 H3B 120.1 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
N2 C6 C2 115.9(3) . . ?
N2 C6 H6B 108.3 . . ?
C2 C6 H6B 108.3 . . ?
N2 C6 H6C 108.3 . . ?
C2 C6 H6C 108.3 . . ?
H6B C6 H6C 107.4 . . ?
O1 C7 N2 122.2(3) . . ?
O1 C7 C8 120.4(3) . . ?
N2 C7 C8 117.3(3) . . ?
C7 C8 C9 109.7(3) . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 C10 114.5(3) . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 111.6(3) . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
H10B C10 H10A 108.0 . . ?
C12 C11 C10 113.0(3) . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
H11B C11 H11A 107.8 . . ?
O2 C12 N3 120.9(3) . . ?
O2 C12 C11 122.4(3) . . ?
N3 C12 C11 116.6(3) . . ?
N3 C13 C14 112.3(3) . . ?
N3 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N3 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C18 117.1(3) . . ?
C15 C14 C13 122.3(3) . . ?
C18 C14 C13 120.6(3) . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
N4 C17 C16 121.9(4) . . ?
N4 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
N4 C18 C14 123.7(3) . . ?
N4 C18 H18A 118.2 . . ?
C14 C18 H18A 118.2 . . ?
N5 C19 C20 123.3(3) . . ?
N5 C19 H19A 118.3 . . ?
C20 C19 H19A 118.3 . . ?
C21 C20 C19 117.3(3) . . ?
C21 C20 C24 122.7(3) . . ?
C19 C20 C24 119.9(3) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 H22A 120.5 . . ?
C23 C22 H22A 120.5 . . ?
N5 C23 C22 122.1(3) . . ?
N5 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
N6 C24 C20 114.8(3) . . ?
N6 C24 H24A 108.6 . . ?
C20 C24 H24A 108.6 . . ?
N6 C24 H24B 108.6 . . ?
C20 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
O3 C25 N6 120.6(3) . . ?
O3 C25 C26 122.0(3) . . ?
N6 C25 C26 117.4(3) . . ?
C27 C26 C25 113.1(3) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C27 113.7(4) . 2_676 ?
C26 C27 H27A 108.8 . . ?
C27 C27 H27A 108.8 2_676 . ?
C26 C27 H27B 108.8 . . ?
C27 C27 H27B 108.8 2_676 . ?
H27A C27 H27B 107.7 . . ?
O5 C28 O4 125.3(3) . . ?
O5 C28 C29 119.1(3) . . ?
O4 C28 C29 115.6(3) . . ?
C30 C29 C36 118.8(3) . . ?
C30 C29 C28 119.5(3) . . ?
C36 C29 C28 121.7(3) . . ?
C29 C30 C31 121.4(3) . . ?
C29 C30 H30A 119.3 . . ?
C31 C30 H30A 119.3 . . ?
C33 C31 C30 119.1(3) . . ?
C33 C31 C32 122.1(3) . . ?
C30 C31 C32 118.8(3) . . ?
O7 C32 O6 124.5(3) . . ?
O7 C32 C31 118.7(3) . . ?
O6 C32 C31 116.8(3) . . ?
C31 C33 C34 120.9(3) . . ?
C31 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C36 C34 C33 119.0(3) . . ?
C36 C34 C35 120.3(3) . . ?
C33 C34 C35 120.8(3) . . ?
O9 C35 O8 124.3(3) . . ?
O9 C35 C34 120.1(3) . . ?
O8 C35 C34 115.6(3) . . ?
C29 C36 C34 120.9(3) . . ?
C29 C36 H36A 119.6 . . ?
C34 C36 H36A 119.6 . . ?
H12C O12 H12D 108.4 . . ?
H13C O13 H13D 108.5 . . ?
H14A O14 H14B 113.8 . . ?
H15D O15 H15E 110.1 . . ?
H16B O16 H16C 109.5 . . ?
H17C O17 H17D 108.4 . . ?
O18 O18 H18D 156.9 2_778 . ?
O18 O18 H18E 93.3 2_778 . ?
H18D O18 H18E 108.2 . . ?
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 O4 1.960(2) 2_868 ?
Cu1 O4 1.960(2) . ?
Cu1 N1 2.051(2) 2_868 ?
Cu1 N1 2.051(2) . ?
Cu2 O8 1.978(2) 1_454 ?
Cu2 N5 2.000(3) . ?
Cu2 N4 2.006(3) . ?
Cu2 O11 2.023(2) . ?
Cu2 O10 2.200(2) . ?
O1 C7 1.243(4) . ?
O2 C12 1.242(4) . ?
O3 C25 1.228(4) . ?
O4 C28 1.273(3) . ?
O5 C28 1.244(4) . ?
O6 C32 1.260(4) . ?
O7 C32 1.259(4) . ?
O8 C35 1.269(3) . ?
O9 C35 1.244(4) . ?
O10 H10C 0.8501 . ?
O10 H10D 0.8500 . ?
O11 H11C 0.8499 . ?
O11 H11D 0.8499 . ?
N1 C1 1.339(4) . ?
N1 C5 1.349(4) . ?
N2 C7 1.332(4) . ?
N2 C6 1.443(4) . ?
N2 H2A 0.8600 . ?
N3 C12 1.329(4) . ?
N3 C13 1.452(4) . ?
N3 H3A 0.8600 . ?
N4 C18 1.338(4) . ?
N4 C17 1.339(4) . ?
N5 C23 1.345(4) . ?
N5 C19 1.345(4) . ?
N6 C25 1.338(4) . ?
N6 C24 1.461(4) . ?
N6 H6A 0.8600 . ?
C1 C2 1.388(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.374(4) . ?
C2 C6 1.502(5) . ?
C3 C4 1.373(5) . ?
C3 H3B 0.9300 . ?
C4 C5 1.372(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.508(4) . ?
C8 C9 1.513(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.516(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.515(5) . ?
C10 H10B 0.9700 . ?
C10 H10A 0.9700 . ?
C11 C12 1.497(5) . ?
C11 H11B 0.9700 . ?
C11 H11A 0.9700 . ?
C13 C14 1.505(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.385(5) . ?
C14 C18 1.390(5) . ?
C15 C16 1.378(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.378(5) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.385(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.383(4) . ?
C20 C24 1.496(5) . ?
C21 C22 1.376(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.376(5) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.504(4) . ?
C26 C27 1.503(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C27 1.521(6) 2_676 ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.509(4) . ?
C29 C30 1.390(4) . ?
C29 C36 1.392(4) . ?
C30 C31 1.391(4) . ?
C30 H30A 0.9300 . ?
C31 C33 1.386(4) . ?
C31 C32 1.509(4) . ?
C33 C34 1.399(4) . ?
C33 H33A 0.9300 . ?
C34 C36 1.396(4) . ?
C34 C35 1.508(5) . ?
C36 H36A 0.9300 . ?
O12 H12C 0.8501 . ?
O12 H12D 0.8503 . ?
O13 H13C 0.8500 . ?
O13 H13D 0.8501 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8501 . ?
O15 H15D 0.8501 . ?
O15 H15E 0.8500 . ?
O16 H16B 0.8499 . ?
O16 H16C 0.8499 . ?
O17 H17C 0.8500 . ?
O17 H17D 0.8502 . ?
O18 O18 1.65(2) 2_778 ?
O18 H18D 0.8500 . ?
O18 H18E 0.8500 . ?
