#------------------------------------------------------------------------------
#$Date: 2020-05-30 04:29:04 +0300 (Sat, 30 May 2020) $
#$Revision: 252467 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240587.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_7240587
loop_
_publ_author_name
'Jiang, Zhan-Guo'
'Wu, Xin'
'Xu, Zhong-Xuan'
'Zhan, Cai-Hong'
'Zhang, Jian'
_publ_section_title
;
 Synthesis and photocatalytic activities of two homochiral metal-organic
 frameworks with cages and hydrogen bonding helices
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00700E
_journal_year                    2020
_chemical_formula_moiety         'C42 H34 Cu2 N14 O18'
_chemical_formula_sum            'C42 H34 Cu2 N14 O18'
_chemical_formula_weight         1149.91
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc117skm
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-23 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                100.009(3)
_cell_angle_beta                 99.610(3)
_cell_angle_gamma                108.045(3)
_cell_formula_units_Z            2
_cell_length_a                   10.272(3)
_cell_length_b                   15.184(4)
_cell_length_c                   16.200(4)
_cell_measurement_reflns_used    3428
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.42
_cell_volume                     2299.2(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17015
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.8220
_exptl_absorpt_correction_T_min  0.7041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         8454
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0867P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                5443
_reflns_number_total             8454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce00700e2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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        2299.2(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7240587
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.50034(5) 0.51010(4) 0.11739(3) 0.03428(18) Uani 1 1 d . . .
Cu2 Cu 0.89995(5) 0.93360(4) 0.62574(3) 0.03324(18) Uani 1 1 d . . .
O1 O 0.3715(4) 0.4380(2) 0.2473(2) 0.0640(11) Uani 1 1 d . . .
O2 O 0.5247(3) 0.5751(2) 0.24176(18) 0.0392(8) Uani 1 1 d . . .
O3 O 0.7780(3) 0.6854(2) 0.36959(19) 0.0377(7) Uani 1 1 d . . .
H3 H 0.8119 0.7061 0.3315 0.057 Uiso 1 1 calc R . .
O4 O 0.6411(3) 0.7741(2) 0.34730(18) 0.0372(7) Uani 1 1 d . . .
O5 O 0.7882(3) 0.8170(2) 0.53632(19) 0.0375(7) Uani 1 1 d . . .
O6 O 0.6415(4) 0.8294(3) 0.6195(2) 0.0672(12) Uani 1 1 d . . .
O7 O 0.2700(4) 0.5372(3) 0.6155(2) 0.0722(12) Uani 1 1 d . . .
O8 O 0.1609(4) 0.4347(2) 0.4939(2) 0.0592(10) Uani 1 1 d . . .
O9 O 0.8631(4) 0.9422(2) 0.8015(2) 0.0565(10) Uani 1 1 d . . .
O10 O 0.9795(3) 1.0377(2) 0.7278(2) 0.0405(8) Uani 1 1 d . . .
O11 O 1.2699(3) 1.1771(2) 0.78614(19) 0.0368(7) Uani 1 1 d . . .
H11 H 1.2971 1.1953 0.7452 0.055 Uiso 1 1 calc R . .
O12 O 1.1043(3) 1.2417(2) 0.75051(18) 0.0337(7) Uani 1 1 d . . .
O13 O 1.3319(3) 1.3682(2) 0.8997(2) 0.0428(8) Uani 1 1 d . . .
O14 O 1.3761(3) 1.3852(2) 1.0422(2) 0.0501(9) Uani 1 1 d . . .
O15 O 1.0067(5) 1.2153(3) 1.1649(2) 0.0732(12) Uani 1 1 d . . .
O16 O 0.8641(4) 1.0742(3) 1.0958(3) 0.0708(12) Uani 1 1 d . . .
O17 O 0.3728(5) 0.2427(3) 0.2126(3) 0.0906(14) Uani 1 1 d D . .
H1W H 0.3602 0.2943 0.2327 0.136 Uiso 1 1 d RD . .
H2W H 0.3239 0.1981 0.2319 0.136 Uiso 1 1 d RD . .
O18 O 0.6280(7) 0.8621(5) 0.9393(5) 0.166(3) Uani 1 1 d D . .
H3W H 0.6900 0.8541 0.9811 0.248 Uiso 1 1 d RD . .
H4W H 0.6241 0.8275 0.8910 0.248 Uiso 1 1 d RD . .
N1 N 0.2581(4) 0.5049(3) 0.5389(3) 0.0450(10) Uani 1 1 d . . .
N2 N 0.9608(5) 1.1493(3) 1.1016(3) 0.0483(11) Uani 1 1 d . . .
N3 N 0.3589(4) 0.5687(3) 0.0795(2) 0.0367(9) Uani 1 1 d . . .
N4 N 0.2605(4) 0.6738(3) 0.0647(3) 0.0484(11) Uani 1 1 d . . .
N5 N 0.1562(4) 0.5886(3) 0.0266(3) 0.0518(11) Uani 1 1 d . . .
N6 N 0.7575(4) 1.1421(3) 0.2962(3) 0.0463(11) Uani 1 1 d . . .
N7 N 0.8381(5) 1.2253(3) 0.3535(3) 0.0679(15) Uani 1 1 d . . .
N8 N 0.9520(4) 1.1212(3) 0.3467(2) 0.0382(9) Uani 1 1 d . . .
N9 N 0.6443(4) 0.4522(2) 0.1466(2) 0.0364(9) Uani 1 1 d . . .
N10 N 0.8415(4) 0.4318(3) 0.1922(3) 0.0461(10) Uani 1 1 d . . .
N11 N 0.7479(4) 0.3430(3) 0.1565(3) 0.0590(13) Uani 1 1 d . . .
N12 N 1.2821(4) 0.8851(3) 0.4640(3) 0.0532(12) Uani 1 1 d . . .
N13 N 1.3351(5) 0.9582(3) 0.5369(3) 0.0639(14) Uani 1 1 d . . .
N14 N 1.1835(4) 0.9878(3) 0.4373(2) 0.0423(10) Uani 1 1 d . . .
C1 C 0.4651(4) 0.5635(3) 0.3747(3) 0.0290(10) Uani 1 1 d . . .
C2 C 0.5679(4) 0.6516(3) 0.4208(3) 0.0292(10) Uani 1 1 d . . .
C3 C 0.5683(4) 0.6901(3) 0.5058(3) 0.0287(10) Uani 1 1 d . . .
C4 C 0.4675(4) 0.6405(3) 0.5441(3) 0.0342(11) Uani 1 1 d . . .
H4 H 0.4670 0.6655 0.6006 0.041 Uiso 1 1 calc R . .
C5 C 0.3678(4) 0.5542(3) 0.4982(3) 0.0337(10) Uani 1 1 d . . .
C6 C 0.3653(4) 0.5144(3) 0.4143(3) 0.0332(10) Uani 1 1 d . . .
H6 H 0.2978 0.4556 0.3847 0.040 Uiso 1 1 calc R . .
C7 C 0.4532(5) 0.5203(3) 0.2805(3) 0.0353(11) Uani 1 1 d . . .
C8 C 0.6669(4) 0.7091(3) 0.3753(3) 0.0313(10) Uani 1 1 d . . .
C9 C 0.6723(5) 0.7857(3) 0.5585(3) 0.0338(11) Uani 1 1 d . . .
C10 C 1.0106(4) 1.1004(3) 0.8768(3) 0.0309(10) Uani 1 1 d . . .
C11 C 1.1176(4) 1.1845(3) 0.8795(3) 0.0274(9) Uani 1 1 d . . .
C12 C 1.1833(4) 1.2543(3) 0.9586(3) 0.0279(9) Uani 1 1 d . . .
C13 C 1.1336(4) 1.2403(3) 1.0313(3) 0.0318(10) Uani 1 1 d . . .
H13 H 1.1751 1.2857 1.0835 0.038 Uiso 1 1 calc R . .
C14 C 1.0229(5) 1.1594(3) 1.0261(3) 0.0351(10) Uani 1 1 d . . .
C15 C 0.9622(4) 1.0880(3) 0.9503(3) 0.0343(11) Uani 1 1 d . . .
H15 H 0.8897 1.0325 0.9489 0.041 Uiso 1 1 calc R . .
C16 C 0.9437(5) 1.0185(3) 0.7961(3) 0.0343(11) Uani 1 1 d . . .
C17 C 1.1635(4) 1.2043(3) 0.7986(3) 0.0304(10) Uani 1 1 d . . .
C18 C 1.3067(4) 1.3425(3) 0.9657(3) 0.0312(10) Uani 1 1 d . . .
C19 C 0.3798(5) 0.6610(3) 0.0951(3) 0.0433(12) Uani 1 1 d . . .
H19 H 0.4649 0.7095 0.1230 0.052 Uiso 1 1 calc R . .
C20 C 0.2198(5) 0.5267(3) 0.0375(3) 0.0431(12) Uani 1 1 d . . .
H20 H 0.1746 0.4610 0.0183 0.052 Uiso 1 1 calc R . .
C21 C 0.2251(6) 0.7594(4) 0.0611(5) 0.083(2) Uani 1 1 d . . .
H21A H 0.1396 0.7529 0.0812 0.099 Uiso 1 1 calc R . .
H21B H 0.2055 0.7633 0.0014 0.099 Uiso 1 1 calc R . .
C22 C 0.3382(5) 0.8512(4) 0.1136(4) 0.0527(15) Uani 1 1 d . . .
C23 C 0.3318(6) 0.8926(4) 0.1944(4) 0.0625(16) Uani 1 1 d . . .
H23 H 0.2629 0.8596 0.2196 0.075 Uiso 1 1 calc R . .
C24 C 0.4259(6) 0.9829(4) 0.2400(4) 0.0640(16) Uani 1 1 d . . .
H24 H 0.4202 1.0090 0.2950 0.077 Uiso 1 1 calc R . .
C25 C 0.5260(5) 1.0326(4) 0.2035(4) 0.0522(14) Uani 1 1 d . . .
C26 C 0.5356(6) 0.9903(4) 0.1240(4) 0.0639(16) Uani 1 1 d . . .
H26 H 0.6062 1.0223 0.0995 0.077 Uiso 1 1 calc R . .
C27 C 0.4412(6) 0.8999(4) 0.0792(4) 0.0629(16) Uani 1 1 d . . .
H27 H 0.4492 0.8727 0.0251 0.075 Uiso 1 1 calc R . .
C28 C 0.9533(5) 1.2092(4) 0.3827(4) 0.0620(17) Uani 1 1 d . . .
H28 H 1.0292 1.2541 0.4245 0.074 Uiso 1 1 calc R . .
C29 C 0.8264(5) 1.0815(3) 0.2924(3) 0.0391(11) Uani 1 1 d . . .
H29 H 0.7919 1.0201 0.2569 0.047 Uiso 1 1 calc R . .
C30 C 0.7791(5) 0.4956(3) 0.1859(3) 0.0417(12) Uani 1 1 d . . .
H30 H 0.8236 0.5613 0.2061 0.050 Uiso 1 1 calc R . .
C31 C 0.6303(5) 0.3586(3) 0.1301(4) 0.0535(14) Uani 1 1 d . . .
H31 H 0.5454 0.3098 0.1025 0.064 Uiso 1 1 calc R . .
C32 C 0.9895(5) 0.4437(4) 0.2257(4) 0.074(2) Uani 1 1 d . . .
H32A H 1.0321 0.4327 0.1776 0.089 Uiso 1 1 calc R . .
H32B H 0.9932 0.3961 0.2581 0.089 Uiso 1 1 calc R . .
C33 C 1.0741(5) 0.5417(3) 0.2832(3) 0.0444(13) Uani 1 1 d . . .
C34 C 1.0490(5) 0.5691(4) 0.3625(4) 0.0553(14) Uani 1 1 d . . .
H34 H 0.9751 0.5287 0.3792 0.066 Uiso 1 1 calc R . .
C35 C 1.1325(6) 0.6562(4) 0.4179(4) 0.0570(15) Uani 1 1 d . . .
H35 H 1.1140 0.6733 0.4715 0.068 Uiso 1 1 calc R . .
C36 C 1.2414(5) 0.7174(3) 0.3953(3) 0.0461(13) Uani 1 1 d . . .
C37 C 1.2650(6) 0.6904(4) 0.3148(4) 0.0571(15) Uani 1 1 d . . .
H37 H 1.3380 0.7311 0.2975 0.069 Uiso 1 1 calc R . .
C38 C 1.1809(6) 0.6030(4) 0.2593(3) 0.0520(14) Uani 1 1 d . . .
H38 H 1.1977 0.5862 0.2052 0.062 Uiso 1 1 calc R . .
C39 C 1.3385(6) 0.8068(4) 0.4582(4) 0.075(2) Uani 1 1 d . . .
H39A H 1.3571 0.7938 0.5147 0.090 Uiso 1 1 calc R . .
H39B H 1.4274 0.8268 0.4413 0.090 Uiso 1 1 calc R . .
C40 C 1.1940(5) 0.9033(3) 0.4067(3) 0.0417(12) Uani 1 1 d . . .
H40 H 1.1459 0.8633 0.3526 0.050 Uiso 1 1 calc R . .
C41 C 1.2724(6) 1.0170(4) 0.5174(3) 0.0518(14) Uani 1 1 d . . .
H41 H 1.2871 1.0746 0.5552 0.062 Uiso 1 1 calc R . .
C47 C 0.6172(6) 1.1333(4) 0.2481(5) 0.083(2) Uani 1 1 d . . .
H47A H 0.6286 1.1710 0.2055 0.100 Uiso 1 1 calc R . .
H47B H 0.5700 1.1595 0.2878 0.100 Uiso 1 1 calc R . .
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_
_citation_id
_citation_doi
_citation_year
1 10.1039/C4NJ01898B 2015
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
O14 Cu1 N9 88.57(14) 1_444 . ?
O14 Cu1 N3 90.42(14) 1_444 . ?
N9 Cu1 N3 175.75(16) . . ?
O14 Cu1 O2 133.75(14) 1_444 . ?
N9 Cu1 O2 93.14(14) . . ?
N3 Cu1 O2 90.54(13) . . ?
O14 Cu1 O13 134.42(14) 1_444 2_776 ?
N9 Cu1 O13 87.98(14) . 2_776 ?
N3 Cu1 O13 89.79(14) . 2_776 ?
O2 Cu1 O13 91.83(13) . 2_776 ?
O10 Cu2 O5 167.36(14) . . ?
O10 Cu2 N8 93.48(14) . 2_776 ?
O5 Cu2 N8 90.02(13) . 2_776 ?
O10 Cu2 N14 91.06(14) . 2_776 ?
O5 Cu2 N14 91.63(14) . 2_776 ?
N8 Cu2 N14 151.52(17) 2_776 2_776 ?
C7 O2 Cu1 112.0(3) . . ?
C8 O3 H3 109.5 . . ?
C9 O5 Cu2 104.8(3) . . ?
C16 O10 Cu2 115.2(3) . . ?
C17 O11 H11 109.5 . . ?
C18 O13 Cu1 131.1(3) . 2_776 ?
C18 O14 Cu1 143.9(3) . 1_666 ?
H1W O17 H2W 109.2 . . ?
H3W O18 H4W 109.6 . . ?
O8 N1 O7 124.4(4) . . ?
O8 N1 C5 117.8(4) . . ?
O7 N1 C5 117.8(4) . . ?
O15 N2 O16 123.9(5) . . ?
O15 N2 C14 118.2(5) . . ?
O16 N2 C14 117.9(4) . . ?
C19 N3 C20 103.7(4) . . ?
C19 N3 Cu1 126.0(3) . . ?
C20 N3 Cu1 130.2(3) . . ?
C19 N4 N5 110.6(4) . . ?
C19 N4 C21 132.7(4) . . ?
N5 N4 C21 116.7(4) . . ?
C20 N5 N4 102.7(4) . . ?
C29 N6 N7 110.0(4) . . ?
C29 N6 C47 131.0(4) . . ?
N7 N6 C47 118.9(4) . . ?
C28 N7 N6 103.0(4) . . ?
C29 N8 C28 103.1(4) . . ?
C29 N8 Cu2 129.5(3) . 2_776 ?
C28 N8 Cu2 127.4(3) . 2_776 ?
C30 N9 C31 102.9(4) . . ?
C30 N9 Cu1 128.4(3) . . ?
C31 N9 Cu1 128.7(3) . . ?
C30 N10 N11 110.1(4) . . ?
C30 N10 C32 131.0(4) . . ?
N11 N10 C32 118.8(4) . . ?
C31 N11 N10 102.9(4) . . ?
C40 N12 N13 110.6(4) . . ?
C40 N12 C39 130.7(4) . . ?
N13 N12 C39 118.4(4) . . ?
C41 N13 N12 102.0(4) . . ?
C40 N14 C41 102.2(4) . . ?
C40 N14 Cu2 129.0(3) . 2_776 ?
C41 N14 Cu2 127.2(3) . 2_776 ?
C6 C1 C2 119.7(4) . . ?
C6 C1 C7 117.5(4) . . ?
C2 C1 C7 122.8(4) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 C8 120.1(4) . . ?
C1 C2 C8 119.6(4) . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 C9 117.4(4) . . ?
C2 C3 C9 123.1(4) . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 N1 118.8(4) . . ?
C6 C5 N1 119.3(4) . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
O1 C7 O2 125.4(4) . . ?
O1 C7 C1 118.9(4) . . ?
O2 C7 C1 115.6(4) . . ?
O4 C8 O3 124.8(4) . . ?
O4 C8 C2 119.8(4) . . ?
O3 C8 C2 115.3(4) . . ?
O6 C9 O5 123.6(4) . . ?
O6 C9 C3 119.3(4) . . ?
O5 C9 C3 117.1(4) . . ?
C15 C10 C11 119.6(4) . . ?
C15 C10 C16 117.2(4) . . ?
C11 C10 C16 123.2(4) . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 C17 120.9(4) . . ?
C12 C11 C17 118.9(4) . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 C18 119.1(4) . . ?
C11 C12 C18 121.7(4) . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.8(4) . . ?
C13 C14 N2 119.4(4) . . ?
C15 C14 N2 118.7(4) . . ?
C10 C15 C14 119.4(4) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
O9 C16 O10 125.9(4) . . ?
O9 C16 C10 119.4(4) . . ?
O10 C16 C10 114.7(4) . . ?
O12 C17 O11 125.0(4) . . ?
O12 C17 C11 121.7(4) . . ?
O11 C17 C11 113.2(4) . . ?
O13 C18 O14 125.7(4) . . ?
O13 C18 C12 120.0(4) . . ?
O14 C18 C12 114.4(4) . . ?
N3 C19 N4 109.5(4) . . ?
N3 C19 H19 125.2 . . ?
N4 C19 H19 125.2 . . ?
N5 C20 N3 113.4(4) . . ?
N5 C20 H20 123.3 . . ?
N3 C20 H20 123.3 . . ?
N4 C21 C22 114.5(4) . . ?
N4 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
N4 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C27 C22 C23 118.0(5) . . ?
C27 C22 C21 120.8(6) . . ?
C23 C22 C21 120.9(6) . . ?
C22 C23 C24 121.8(6) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 119.8(6) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 118.6(5) . . ?
C24 C25 C47 119.9(6) . . ?
C26 C25 C47 121.4(6) . . ?
C25 C26 C27 121.0(6) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 120.8(6) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
N7 C28 N8 114.1(4) . . ?
N7 C28 H28 123.0 . . ?
N8 C28 H28 123.0 . . ?
N6 C29 N8 109.9(4) . . ?
N6 C29 H29 125.1 . . ?
N8 C29 H29 125.1 . . ?
N9 C30 N10 110.1(4) . . ?
N9 C30 H30 125.0 . . ?
N10 C30 H30 125.0 . . ?
N11 C31 N9 114.0(4) . . ?
N11 C31 H31 123.0 . . ?
N9 C31 H31 123.0 . . ?
N10 C32 C33 112.8(4) . . ?
N10 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
N10 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C38 C33 C34 118.5(5) . . ?
C38 C33 C32 120.9(5) . . ?
C34 C33 C32 120.5(5) . . ?
C33 C34 C35 120.8(5) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 118.0(5) . . ?
C35 C36 C39 120.8(5) . . ?
C37 C36 C39 121.1(6) . . ?
C36 C37 C38 120.7(5) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 120.9(5) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
N12 C39 C36 113.1(4) . . ?
N12 C39 H39A 109.0 . . ?
C36 C39 H39A 109.0 . . ?
N12 C39 H39B 109.0 . . ?
C36 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N12 C40 N14 110.0(4) . . ?
N12 C40 H40 125.0 . . ?
N14 C40 H40 125.0 . . ?
N13 C41 N14 115.1(4) . . ?
N13 C41 H41 122.4 . . ?
N14 C41 H41 122.4 . . ?
N6 C47 C25 113.4(4) . . ?
N6 C47 H47A 108.9 . . ?
C25 C47 H47A 108.9 . . ?
N6 C47 H47B 108.9 . . ?
C25 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
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 O14 1.972(3) 1_444 ?
Cu1 N9 1.975(4) . ?
Cu1 N3 1.993(4) . ?
Cu1 O2 2.021(3) . ?
Cu1 O13 2.196(3) 2_776 ?
Cu2 O10 1.935(3) . ?
Cu2 O5 1.961(3) . ?
Cu2 N8 1.973(4) 2_776 ?
Cu2 N14 1.993(4) 2_776 ?
O1 C7 1.233(5) . ?
O2 C7 1.258(5) . ?
O3 C8 1.310(5) . ?
O3 H3 0.8200 . ?
O4 C8 1.236(5) . ?
O5 C9 1.274(5) . ?
O6 C9 1.234(5) . ?
O7 N1 1.223(5) . ?
O8 N1 1.223(5) . ?
O9 C16 1.224(5) . ?
O10 C16 1.275(6) . ?
O11 C17 1.315(5) . ?
O11 H11 0.8200 . ?
O12 C17 1.228(5) . ?
O13 C18 1.239(5) . ?
O13 Cu1 2.196(3) 2_776 ?
O14 C18 1.267(5) . ?
O14 Cu1 1.972(3) 1_666 ?
O15 N2 1.211(5) . ?
O16 N2 1.235(6) . ?
O17 H1W 0.8516 . ?
O17 H2W 0.8504 . ?
O18 H3W 0.9009 . ?
O18 H4W 0.8503 . ?
N1 C5 1.470(6) . ?
N2 C14 1.479(6) . ?
N3 C19 1.322(5) . ?
N3 C20 1.368(5) . ?
N4 C19 1.326(5) . ?
N4 N5 1.359(5) . ?
N4 C21 1.461(6) . ?
N5 C20 1.319(6) . ?
N6 C29 1.324(5) . ?
N6 N7 1.353(5) . ?
N6 C47 1.474(6) . ?
N7 C28 1.309(6) . ?
N8 C29 1.325(5) . ?
N8 C28 1.357(6) . ?
N8 Cu2 1.973(4) 2_776 ?
N9 C30 1.324(5) . ?
N9 C31 1.357(6) . ?
N10 C30 1.326(6) . ?
N10 N11 1.347(5) . ?
N10 C32 1.469(6) . ?
N11 C31 1.318(6) . ?
N12 C40 1.312(6) . ?
N12 N13 1.370(5) . ?
N12 C39 1.472(6) . ?
N13 C41 1.302(6) . ?
N14 C40 1.335(5) . ?
N14 C41 1.366(5) . ?
N14 Cu2 1.993(4) 2_776 ?
C1 C6 1.389(6) . ?
C1 C2 1.407(5) . ?
C1 C7 1.521(6) . ?
C2 C3 1.398(6) . ?
C2 C8 1.506(6) . ?
C3 C4 1.384(6) . ?
C3 C9 1.510(5) . ?
C4 C5 1.377(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(6) . ?
C6 H6 0.9300 . ?
C10 C15 1.385(6) . ?
C10 C11 1.390(6) . ?
C10 C16 1.527(6) . ?
C11 C12 1.421(5) . ?
C11 C17 1.513(6) . ?
C12 C13 1.383(6) . ?
C12 C18 1.504(6) . ?
C13 C14 1.370(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(6) . ?
C15 H15 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.507(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.354(8) . ?
C22 C23 1.371(8) . ?
C23 C24 1.396(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.370(8) . ?
C25 C47 1.496(7) . ?
C26 C27 1.394(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.511(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C38 1.361(7) . ?
C33 C34 1.371(7) . ?
C34 C35 1.385(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.363(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.382(8) . ?
C36 C39 1.489(6) . ?
C37 C38 1.389(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O12 0.82 1.86 2.679(4) 177.0 2_776
O11 H11 O4 0.82 1.80 2.618(4) 175.2 2_776
O17 H1W O1 0.85 2.12 2.926(6) 158.1 .
O17 H2W O9 0.85 2.29 3.030(6) 145.8 2_666
O17 H2W O6 0.85 2.50 3.111(6) 129.6 2_666
O18 H4W O17 0.85 1.84 2.684(9) 176.4 2_666
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
O14 Cu1 O2 C7 7.1(4) 1_444 . . . ?
N9 Cu1 O2 C7 -83.9(3) . . . . ?
N3 Cu1 O2 C7 98.2(3) . . . . ?
O13 Cu1 O2 C7 -172.0(3) 2_776 . . . ?
O10 Cu2 O5 C9 14.7(7) . . . . ?
N8 Cu2 O5 C9 121.0(3) 2_776 . . . ?
N14 Cu2 O5 C9 -87.5(3) 2_776 . . . ?
O5 Cu2 O10 C16 21.3(8) . . . . ?
N8 Cu2 O10 C16 -84.6(3) 2_776 . . . ?
N14 Cu2 O10 C16 123.5(3) 2_776 . . . ?
O14 Cu1 N3 C19 -169.0(4) 1_444 . . . ?
N9 Cu1 N3 C19 -92.8(19) . . . . ?
O2 Cu1 N3 C19 57.3(4) . . . . ?
O13 Cu1 N3 C19 -34.5(4) 2_776 . . . ?
O14 Cu1 N3 C20 15.3(4) 1_444 . . . ?
N9 Cu1 N3 C20 91.4(19) . . . . ?
O2 Cu1 N3 C20 -118.5(4) . . . . ?
O13 Cu1 N3 C20 149.7(4) 2_776 . . . ?
C19 N4 N5 C20 0.8(6) . . . . ?
C21 N4 N5 C20 177.8(5) . . . . ?
C29 N6 N7 C28 -0.9(6) . . . . ?
C47 N6 N7 C28 -179.2(6) . . . . ?
O14 Cu1 N9 C30 166.7(4) 1_444 . . . ?
N3 Cu1 N9 C30 90.5(19) . . . . ?
O2 Cu1 N9 C30 -59.5(4) . . . . ?
O13 Cu1 N9 C30 32.2(4) 2_776 . . . ?
O14 Cu1 N9 C31 -11.9(4) 1_444 . . . ?
N3 Cu1 N9 C31 -88(2) . . . . ?
O2 Cu1 N9 C31 121.9(4) . . . . ?
O13 Cu1 N9 C31 -146.4(4) 2_776 . . . ?
C30 N10 N11 C31 -0.2(6) . . . . ?
C32 N10 N11 C31 -177.0(5) . . . . ?
C40 N12 N13 C41 0.2(6) . . . . ?
C39 N12 N13 C41 174.7(5) . . . . ?
C6 C1 C2 C3 -0.8(6) . . . . ?
C7 C1 C2 C3 176.4(4) . . . . ?
C6 C1 C2 C8 -174.1(4) . . . . ?
C7 C1 C2 C8 3.1(6) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C8 C2 C3 C4 173.6(4) . . . . ?
C1 C2 C3 C9 -178.0(4) . . . . ?
C8 C2 C3 C9 -4.7(6) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C9 C3 C4 C5 178.3(4) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C3 C4 C5 N1 -177.3(4) . . . . ?
O8 N1 C5 C4 171.1(4) . . . . ?
O7 N1 C5 C4 -8.6(6) . . . . ?
O8 N1 C5 C6 -6.6(6) . . . . ?
O7 N1 C5 C6 173.6(4) . . . . ?
C4 C5 C6 C1 -0.8(6) . . . . ?
N1 C5 C6 C1 176.9(4) . . . . ?
C2 C1 C6 C5 1.0(6) . . . . ?
C7 C1 C6 C5 -176.3(4) . . . . ?
Cu1 O2 C7 O1 -3.6(6) . . . . ?
Cu1 O2 C7 C1 -179.9(3) . . . . ?
C6 C1 C7 O1 -11.2(6) . . . . ?
C2 C1 C7 O1 171.6(4) . . . . ?
C6 C1 C7 O2 165.4(4) . . . . ?
C2 C1 C7 O2 -11.8(6) . . . . ?
C3 C2 C8 O4 -76.7(5) . . . . ?
C1 C2 C8 O4 96.7(5) . . . . ?
C3 C2 C8 O3 102.6(4) . . . . ?
C1 C2 C8 O3 -84.1(5) . . . . ?
Cu2 O5 C9 O6 6.1(5) . . . . ?
Cu2 O5 C9 C3 -174.3(3) . . . . ?
C4 C3 C9 O6 -21.9(6) . . . . ?
C2 C3 C9 O6 156.4(4) . . . . ?
C4 C3 C9 O5 158.5(4) . . . . ?
C2 C3 C9 O5 -23.1(6) . . . . ?
C15 C10 C11 C12 4.3(6) . . . . ?
C16 C10 C11 C12 -174.6(4) . . . . ?
C15 C10 C11 C17 -174.2(4) . . . . ?
C16 C10 C11 C17 6.9(6) . . . . ?
C10 C11 C12 C13 -4.1(6) . . . . ?
C17 C11 C12 C13 174.4(4) . . . . ?
C10 C11 C12 C18 175.2(4) . . . . ?
C17 C11 C12 C18 -6.3(6) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C18 C12 C13 C14 -178.8(4) . . . . ?
C12 C13 C14 C15 2.9(6) . . . . ?
C12 C13 C14 N2 -173.8(4) . . . . ?
O15 N2 C14 C13 2.9(6) . . . . ?
O16 N2 C14 C13 -177.8(4) . . . . ?
O15 N2 C14 C15 -173.9(4) . . . . ?
O16 N2 C14 C15 5.4(6) . . . . ?
C11 C10 C15 C14 -1.0(6) . . . . ?
C16 C10 C15 C14 178.0(4) . . . . ?
C13 C14 C15 C10 -2.7(6) . . . . ?
N2 C14 C15 C10 174.0(4) . . . . ?
Cu2 O10 C16 O9 -1.5(6) . . . . ?
Cu2 O10 C16 C10 178.3(3) . . . . ?
C15 C10 C16 O9 -8.2(6) . . . . ?
C11 C10 C16 O9 170.7(4) . . . . ?
C15 C10 C16 O10 172.0(4) . . . . ?
C11 C10 C16 O10 -9.1(6) . . . . ?
C10 C11 C17 O12 86.4(5) . . . . ?
C12 C11 C17 O12 -92.1(5) . . . . ?
C10 C11 C17 O11 -93.2(4) . . . . ?
C12 C11 C17 O11 88.3(4) . . . . ?
Cu1 O13 C18 O14 1.4(7) 2_776 . . . ?
Cu1 O13 C18 C12 -179.5(3) 2_776 . . . ?
Cu1 O14 C18 O13 25.0(8) 1_666 . . . ?
Cu1 O14 C18 C12 -154.1(4) 1_666 . . . ?
C13 C12 C18 O13 -162.8(4) . . . . ?
C11 C12 C18 O13 17.9(6) . . . . ?
C13 C12 C18 O14 16.4(5) . . . . ?
C11 C12 C18 O14 -162.8(4) . . . . ?
C20 N3 C19 N4 0.3(5) . . . . ?
Cu1 N3 C19 N4 -176.4(3) . . . . ?
N5 N4 C19 N3 -0.7(6) . . . . ?
C21 N4 C19 N3 -177.1(6) . . . . ?
N4 N5 C20 N3 -0.6(6) . . . . ?
C19 N3 C20 N5 0.2(6) . . . . ?
Cu1 N3 C20 N5 176.7(3) . . . . ?
C19 N4 C21 C22 -11.2(10) . . . . ?
N5 N4 C21 C22 172.6(5) . . . . ?
N4 C21 C22 C27 88.3(7) . . . . ?
N4 C21 C22 C23 -98.2(7) . . . . ?
C27 C22 C23 C24 1.3(8) . . . . ?
C21 C22 C23 C24 -172.3(5) . . . . ?
C22 C23 C24 C25 0.9(8) . . . . ?
C23 C24 C25 C26 -2.9(8) . . . . ?
C23 C24 C25 C47 173.6(5) . . . . ?
C24 C25 C26 C27 2.8(8) . . . . ?
C47 C25 C26 C27 -173.7(5) . . . . ?
C23 C22 C27 C26 -1.5(8) . . . . ?
C21 C22 C27 C26 172.1(5) . . . . ?
C25 C26 C27 C22 -0.6(9) . . . . ?
N6 N7 C28 N8 0.9(7) . . . . ?
C29 N8 C28 N7 -0.5(7) . . . . ?
Cu2 N8 C28 N7 -178.0(4) 2_776 . . . ?
N7 N6 C29 N8 0.6(6) . . . . ?
C47 N6 C29 N8 178.6(6) . . . . ?
C28 N8 C29 N6 -0.1(6) . . . . ?
Cu2 N8 C29 N6 177.3(3) 2_776 . . . ?
C31 N9 C30 N10 0.1(6) . . . . ?
Cu1 N9 C30 N10 -178.8(3) . . . . ?
N11 N10 C30 N9 0.1(6) . . . . ?
C32 N10 C30 N9 176.3(6) . . . . ?
N10 N11 C31 N9 0.3(6) . . . . ?
C30 N9 C31 N11 -0.2(6) . . . . ?
Cu1 N9 C31 N11 178.6(4) . . . . ?
C30 N10 C32 C33 18.7(9) . . . . ?
N11 N10 C32 C33 -165.4(5) . . . . ?
N10 C32 C33 C38 -114.3(6) . . . . ?
N10 C32 C33 C34 68.8(7) . . . . ?
C38 C33 C34 C35 -1.5(8) . . . . ?
C32 C33 C34 C35 175.5(5) . . . . ?
C33 C34 C35 C36 0.3(8) . . . . ?
C34 C35 C36 C37 0.8(8) . . . . ?
C34 C35 C36 C39 -174.4(5) . . . . ?
C35 C36 C37 C38 -0.7(7) . . . . ?
C39 C36 C37 C38 174.5(5) . . . . ?
C34 C33 C38 C37 1.6(7) . . . . ?
C32 C33 C38 C37 -175.3(5) . . . . ?
C36 C37 C38 C33 -0.5(8) . . . . ?
C40 N12 C39 C36 -28.3(9) . . . . ?
N13 N12 C39 C36 158.5(5) . . . . ?
C35 C36 C39 N12 -82.1(7) . . . . ?
C37 C36 C39 N12 102.9(6) . . . . ?
N13 N12 C40 N14 0.0(6) . . . . ?
C39 N12 C40 N14 -173.6(6) . . . . ?
C41 N14 C40 N12 -0.2(6) . . . . ?
Cu2 N14 C40 N12 166.2(4) 2_776 . . . ?
N12 N13 C41 N14 -0.3(7) . . . . ?
C40 N14 C41 N13 0.4(7) . . . . ?
Cu2 N14 C41 N13 -166.3(4) 2_776 . . . ?
C29 N6 C47 C25 16.0(10) . . . . ?
N7 N6 C47 C25 -166.1(6) . . . . ?
C24 C25 C47 N6 99.7(7) . . . . ?
C26 C25 C47 N6 -83.9(7) . . . . ?
