#------------------------------------------------------------------------------
#$Date: 2022-08-02 00:35:35 +0200 (Tue 02 de Aug de 2022) $
#$Revision: 277028 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/52/7245235.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_7245235
loop_
_publ_author_name
'Zhang, Xiao-Sa'
'Liu, Yan'
'Liu, Yu'
'Xiao, Lin-Jiu'
'Cui, Jia-Liang'
'Xiang, Hong'
'Luan, Jian'
'Li, Wen-Ze'
_publ_section_title
;
 A series of bis-pyridyl-bis-amide-modulated metal--organic frameworks:
 formation, transformation and selectivity for the efficient detection of
 multiple analytes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00915C
_journal_year                    2022
_chemical_formula_sum            'C55 H43 Cu2 N9 O13'
_chemical_formula_weight         1165.06
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-02-26 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7796(7)
_cell_length_b                   36.563(2)
_cell_length_c                   15.8187(10)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      1.11
_cell_volume                     6174.4(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36597
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.8891
_exptl_absorpt_correction_T_min  0.8640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         11525
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1750P)²+20.9930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2683
_refine_ls_wR_factor_ref         0.2844
_reflns_number_gt                8621
_reflns_number_total             11525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00915c2.cif
_cod_data_source_block           lm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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        6174.3(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245235
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.15054(6) 0.477886(16) 0.57699(4) 0.0214(2) Uani 1 1 d . . .
O1 O 0.2122(7) 0.53729(19) 0.5927(5) 0.0845(19) Uani 1 1 d U . .
C1 C 0.1228(8) 0.5553(2) 0.5487(5) 0.0548(19) Uani 1 1 d . . .
N1 N 0.6816(7) 0.2903(2) 1.1035(5) 0.0585(17) Uani 1 1 d . . .
N2 N -0.0634(7) 0.2833(2) 1.8885(5) 0.069(2) Uani 1 1 d . . .
Cu2 Cu 0.79456(6) 0.285862(16) 0.98669(4) 0.0205(2) Uani 1 1 d . . .
O2 O 0.0295(7) 0.53869(18) 0.5153(5) 0.089(2) Uani 1 1 d . . .
C2 C 0.1341(8) 0.5950(2) 0.5426(5) 0.0547(19) Uani 1 1 d . . .
O3 O 0.1091(6) 0.72802(16) 0.4587(4) 0.0688(16) Uani 1 1 d . . .
C3 C 0.2243(9) 0.6137(3) 0.5951(6) 0.071(2) Uani 1 1 d . . .
H3A H 0.2762 0.6010 0.6370 0.085 Uiso 1 1 calc R . .
N3 N 0.4590(8) 0.2817(3) 1.3649(5) 0.099(3) Uani 1 1 d . . .
H3B H 0.5257 0.2685 1.3725 0.118 Uiso 1 1 calc R . .
N4 N 0.1478(8) 0.2713(3) 1.6221(5) 0.085(3) Uani 1 1 d . . .
H4B H 0.0682 0.2696 1.6071 0.102 Uiso 1 1 calc R . .
O4 O 0.2714(6) 0.72625(17) 0.5593(5) 0.0793(19) Uani 1 1 d . . .
C4 C 0.2402(10) 0.6517(3) 0.5869(7) 0.077(3) Uani 1 1 d . . .
H4A H 0.3008 0.6639 0.6240 0.093 Uiso 1 1 calc R . .
O5 O 0.7274(7) 0.3470(2) 0.9415(5) 0.087(2) Uani 1 1 d . . .
C5 C 0.1657(7) 0.6707(2) 0.5238(5) 0.0556(19) Uani 1 1 d . . .
N5 N 0.0268(8) 0.4795(2) 0.6868(5) 0.072(2) Uani 1 1 d . . .
N6 N -0.7330(9) 0.4672(2) 1.4661(5) 0.080(2) Uani 1 1 d . . .
O6 O 0.6158(7) 0.29935(19) 0.8855(5) 0.084(2) Uani 1 1 d . . .
C6 C 0.1831(8) 0.7106(2) 0.5117(5) 0.0553(19) Uani 1 1 d . . .
O7 O 0.2159(6) 0.41880(18) 0.6295(4) 0.0735(17) Uani 1 1 d . . .
C7 C 0.0742(8) 0.6513(2) 0.4704(6) 0.063(2) Uani 1 1 d . . .
H7A H 0.0238 0.6636 0.4270 0.076 Uiso 1 1 calc R . .
N7 N -0.4396(9) 0.4670(2) 1.2390(6) 0.087(3) Uani 1 1 d . A .
H7B H -0.4237 0.4858 1.2715 0.105 Uiso 1 1 calc R . .
N8 N -0.1816(11) 0.4676(4) 0.9553(7) 0.123(4) Uani 1 1 d . A .
H8B H -0.1128 0.4554 0.9614 0.148 Uiso 1 1 calc R . .
O8 O 0.3376(6) 0.46569(17) 0.6751(4) 0.0755(18) Uani 1 1 d . . .
C8 C 0.0574(8) 0.6143(2) 0.4810(6) 0.064(2) Uani 1 1 d . . .
H8A H -0.0063 0.6022 0.4462 0.077 Uiso 1 1 calc R . .
O9 O 0.3032(7) 0.2698(3) 1.7328(5) 0.108(3) Uani 1 1 d . . .
C9 C 0.6361(10) 0.3336(3) 0.8912(6) 0.067(2) Uani 1 1 d . . .
N9 N 0.992(2) 0.3557(7) 1.1861(17) 0.220(7) Uani 1 1 d U . .
C10 C 0.5515(8) 0.3595(2) 0.8365(6) 0.065(2) Uani 1 1 d . A .
O10 O 0.3678(15) 0.3254(4) 1.2828(10) 0.228(9) Uani 1 1 d . . .
C11 C 0.4452(9) 0.3461(3) 0.7841(7) 0.077(3) Uani 1 1 d . . .
H11A H 0.4274 0.3212 0.7831 0.092 Uiso 1 1 calc R . .
O11 O -0.3087(16) 0.5028(6) 0.8664(10) 0.278(12) Uani 1 1 d . A .
C12 C 0.3691(10) 0.3694(3) 0.7355(7) 0.076(3) Uani 1 1 d . A .
H12A H 0.2971 0.3603 0.7031 0.092 Uiso 1 1 calc R . .
O12 O -0.5468(15) 0.4148(3) 1.2216(10) 0.216(8) Uani 1 1 d . . .
O13 O 0.9554(8) 0.3131(3) 1.0822(6) 0.108(3) Uani 1 1 d . . .
C13 C 0.3952(9) 0.4067(2) 0.7323(6) 0.063(2) Uani 1 1 d . . .
C14 C 0.3112(8) 0.4317(2) 0.6754(6) 0.060(2) Uani 1 1 d . A .
C15 C 0.5016(9) 0.4194(3) 0.7842(6) 0.069(2) Uani 1 1 d . A .
H15A H 0.5211 0.4442 0.7832 0.083 Uiso 1 1 calc R . .
C16 C 0.5763(10) 0.3972(3) 0.8352(6) 0.074(3) Uani 1 1 d . . .
H16A H 0.6452 0.4068 0.8702 0.088 Uiso 1 1 calc R A .
C17 C 0.0568(11) 0.2874(5) 1.9075(9) 0.137(7) Uani 1 1 d . . .
H17A H 0.0891 0.2938 1.9632 0.164 Uiso 1 1 calc R . .
C18 C 0.1396(15) 0.2828(4) 1.8481(10) 0.119(5) Uani 1 1 d U . .
H18A H 0.2256 0.2844 1.8650 0.142 Uiso 1 1 calc R . .
C19 C 0.0941(8) 0.2760(3) 1.7662(6) 0.062(2) Uani 1 1 d U . .
C20 C -0.0259(12) 0.2748(7) 1.7463(8) 0.179(11) Uani 1 1 d . . .
H20A H -0.0619 0.2748 1.6893 0.215 Uiso 1 1 calc R . .
C21 C -0.0991(12) 0.2738(6) 1.8095(7) 0.170(9) Uani 1 1 d . . .
H21A H -0.1810 0.2656 1.7953 0.204 Uiso 1 1 calc R . .
C22 C 0.1908(8) 0.2720(3) 1.7048(6) 0.068(2) Uani 1 1 d . . .
C23 C 0.2258(9) 0.2735(4) 1.5567(6) 0.086(3) Uani 1 1 d . . .
C24 C 0.3273(10) 0.2471(4) 1.5536(7) 0.097(4) Uani 1 1 d . . .
H24A H 0.3421 0.2282 1.5929 0.117 Uiso 1 1 calc R . .
C25 C 0.3995(9) 0.2518(4) 1.4895(7) 0.093(4) Uani 1 1 d . . .
H25A H 0.4661 0.2358 1.4869 0.111 Uiso 1 1 calc R . .
C26 C 0.3786(10) 0.2789(5) 1.4291(7) 0.108(5) Uani 1 1 d . . .
C27 C 0.2762(14) 0.3046(5) 1.4306(9) 0.153(8) Uani 1 1 d . . .
H27A H 0.2603 0.3233 1.3906 0.183 Uiso 1 1 calc R . .
C28 C 0.2050(12) 0.2997(5) 1.4947(8) 0.123(6) Uani 1 1 d . . .
H28A H 0.1373 0.3153 1.4962 0.148 Uiso 1 1 calc R . .
C29 C 0.4435(11) 0.3020(4) 1.2954(8) 0.093(4) Uani 1 1 d . . .
C30 C 0.5371(9) 0.2981(3) 1.2347(6) 0.071(2) Uani 1 1 d . . .
C31 C 0.5914(9) 0.2654(3) 1.2183(6) 0.071(2) Uani 1 1 d . . .
H31A H 0.5802 0.2448 1.2508 0.085 Uiso 1 1 calc R . .
C32 C 0.6623(9) 0.2637(3) 1.1533(6) 0.070(2) Uani 1 1 d . . .
H32A H 0.6999 0.2414 1.1442 0.084 Uiso 1 1 calc R . .
C33 C 0.5534(11) 0.3268(3) 1.1812(7) 0.088(3) Uani 1 1 d . . .
H33A H 0.5138 0.3490 1.1878 0.105 Uiso 1 1 calc R . .
C34 C 0.6272(11) 0.3229(3) 1.1187(7) 0.082(3) Uani 1 1 d . . .
H34A H 0.6410 0.3430 1.0853 0.098 Uiso 1 1 calc R . .
C35 C -0.6565(12) 0.4914(3) 1.4406(8) 0.103(4) Uani 1 1 d . . .
H35A H -0.6465 0.5136 1.4696 0.124 Uiso 1 1 calc R . .
C36 C -0.5884(14) 0.4857(3) 1.3717(9) 0.111(5) Uani 1 1 d . . .
H36A H -0.5428 0.5047 1.3521 0.133 Uiso 1 1 calc R . .
C37 C -0.5900(10) 0.4526(3) 1.3347(7) 0.078(3) Uani 1 1 d . . .
C38 C -0.6667(13) 0.4262(3) 1.3622(8) 0.103(4) Uani 1 1 d . . .
H38A H -0.6687 0.4028 1.3388 0.124 Uiso 1 1 calc R . .
C39 C -0.7396(13) 0.4342(3) 1.4236(8) 0.103(4) Uani 1 1 d . . .
H39A H -0.7962 0.4167 1.4373 0.124 Uiso 1 1 calc R . .
C40 C -0.5206(12) 0.4437(3) 1.2608(8) 0.094(4) Uani 1 1 d . . .
C41 C -0.3755(11) 0.4648(3) 1.1676(7) 0.081(3) Uani 1 1 d U . .
C42 C -0.385(3) 0.4967(10) 1.123(2) 0.173(11) Uani 0.597(7) 1 d PU A 1
H42A H -0.4428 0.5151 1.1296 0.208 Uiso 1 1 calc R A 1
C42' C -0.467(5) 0.4651(15) 1.087(4) 0.173(11) Uani 0.403(7) 1 d P A 2
C43 C -0.282(3) 0.4990(9) 1.053(2) 0.151(9) Uani 0.597(7) 1 d PU A 1
H43A H -0.2473 0.5208 1.0378 0.181 Uiso 0.597(7) 1 calc PR A 1
C43' C -0.190(5) 0.4805(13) 1.105(3) 0.151(9) Uani 0.403(7) 1 d P A 2
H43B H -0.1135 0.4927 1.1094 0.181 Uiso 0.403(7) 1 calc PR A 2
C44 C -0.2539(13) 0.4659(4) 1.0225(9) 0.100(4) Uani 1 1 d U . .
C45 C -0.275(2) 0.4319(8) 1.0693(18) 0.219(10) Uani 1 1 d U A .
H45A H -0.2501 0.4097 1.0480 0.263 Uiso 1 1 calc R B 1
C46 C -0.3269(19) 0.4318(6) 1.1399(14) 0.095(5) Uani 0.597(7) 1 d PU A 1
H46A H -0.3314 0.4104 1.1709 0.114 Uiso 0.597(7) 1 calc PR A 1
C46' C -0.252(3) 0.4745(8) 1.179(2) 0.095(5) Uani 0.403(7) 1 d P A 2
H46B H -0.2088 0.4773 1.2339 0.114 Uiso 0.403(7) 1 calc PR A 2
C47 C -0.2092(14) 0.4859(4) 0.8848(10) 0.109(4) Uani 1 1 d U . .
C48 C -0.1222(12) 0.4811(3) 0.8177(8) 0.091(3) Uani 1 1 d U A .
C49 C -0.115(2) 0.5092(7) 0.7652(16) 0.110(6) Uani 0.597(7) 1 d PU A 1
H49A H -0.1595 0.5306 0.7714 0.132 Uiso 0.597(7) 1 calc PR A 1
C49' C -0.022(3) 0.5065(10) 0.819(2) 0.110(6) Uani 0.403(7) 1 d P A 2
H49B H -0.0130 0.5253 0.8593 0.132 Uiso 0.403(7) 1 calc PR A 2
C50 C -0.041(2) 0.5059(8) 0.7012(17) 0.121(6) Uani 0.597(7) 1 d PU A 1
H50A H -0.0414 0.5258 0.6644 0.146 Uiso 0.597(7) 1 calc PR A 1
C50' C 0.064(4) 0.5030(11) 0.760(2) 0.121(6) Uani 0.403(7) 1 d P A 2
H50B H 0.1407 0.5152 0.7671 0.146 Uiso 0.403(7) 1 calc PR A 2
C51 C -0.0047(18) 0.4493(6) 0.7239(13) 0.088(4) Uani 0.597(7) 1 d PU A 1
H51A H 0.0193 0.4270 0.7029 0.106 Uiso 0.597(7) 1 calc PR A 1
C51' C -0.088(3) 0.4674(8) 0.680(2) 0.088(4) Uani 0.403(7) 1 d P A 2
H51B H -0.1206 0.4557 0.6296 0.106 Uiso 0.403(7) 1 calc PR A 2
C52 C -0.0729(19) 0.4491(6) 0.7937(13) 0.093(5) Uani 0.597(7) 1 d PU A 1
H52A H -0.0839 0.4275 0.8229 0.112 Uiso 0.597(7) 1 calc PR A 1
C52' C -0.157(3) 0.4707(8) 0.739(2) 0.093(5) Uani 0.403(7) 1 d P A 2
H52B H -0.2416 0.4650 0.7246 0.112 Uiso 0.403(7) 1 calc PR A 2
C53 C 0.945(2) 0.3438(5) 1.1134(13) 0.175(9) Uani 1 1 d . A .
H53A H 0.8956 0.3604 1.0789 0.210 Uiso 1 1 calc R . .
C54 C 0.975(4) 0.3948(12) 1.211(3) 0.209(15) Uani 0.597(7) 1 d PU A 1
H54A H 0.9804 0.4104 1.1628 0.314 Uiso 1 1 calc R A 1
H54B H 1.0395 0.4014 1.2567 0.314 Uiso 1 1 calc R A 1
H54C H 0.8945 0.3977 1.2295 0.314 Uiso 1 1 calc R A 1
C54' C 1.020(7) 0.411(2) 1.179(5) 0.209(15) Uani 0.403(7) 1 d P A 2
C55 C 0.988(3) 0.3316(8) 1.253(2) 0.220(7) Uani 1 1 d U A .
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
O1 Cu1 N6 93.6(3) . 1_654 ?
O1 Cu1 N5 94.8(3) . . ?
N6 Cu1 N5 171.6(3) 1_654 . ?
O1 Cu1 O2 121.3(2) . 3_566 ?
N6 Cu1 O2 88.5(3) 1_654 3_566 ?
N5 Cu1 O2 87.7(3) . 3_566 ?
O1 Cu1 O7 139.4(3) . . ?
N6 Cu1 O7 86.9(3) 1_654 . ?
N5 Cu1 O7 86.3(3) . . ?
O2 Cu1 O7 99.3(2) 3_566 . ?
O1 Cu1 O8 84.3(2) . . ?
N6 Cu1 O8 87.9(3) 1_654 . ?
N5 Cu1 O8 92.2(3) . . ?
O2 Cu1 O8 154.3(2) 3_566 . ?
O7 Cu1 O8 55.1(2) . . ?
C1 O1 Cu1 104.1(6) . . ?
O2 C1 O1 119.1(8) . . ?
O2 C1 C2 122.2(8) . . ?
O1 C1 C2 118.7(8) . . ?
C32 N1 C34 116.3(8) . . ?
C32 N1 Cu2 125.1(6) . . ?
C34 N1 Cu2 118.6(6) . . ?
C17 N2 C21 113.9(10) . . ?
C17 N2 Cu2 124.7(7) . 1_456 ?
C21 N2 Cu2 121.1(7) . 1_456 ?
N2 Cu2 N1 170.1(3) 1_654 . ?
N2 Cu2 O13 87.2(3) 1_654 . ?
N1 Cu2 O13 83.3(3) . . ?
N2 Cu2 O4 87.5(3) 1_654 2_646 ?
N1 Cu2 O4 97.9(3) . 2_646 ?
O13 Cu2 O4 138.3(3) . 2_646 ?
N2 Cu2 O6 96.1(3) 1_654 . ?
N1 Cu2 O6 93.2(3) . . ?
O13 Cu2 O6 143.0(3) . . ?
O4 Cu2 O6 78.7(2) 2_646 . ?
N2 Cu2 O5 92.1(3) 1_654 . ?
N1 Cu2 O5 90.2(3) . . ?
O13 Cu2 O5 87.8(3) . . ?
O4 Cu2 O5 133.7(3) 2_646 . ?
O6 Cu2 O5 55.3(2) . . ?
C1 O2 Cu1 162.6(6) . 3_566 ?
C3 C2 C8 118.6(8) . . ?
C3 C2 C1 120.8(8) . . ?
C8 C2 C1 120.5(8) . . ?
C2 C3 C4 121.4(9) . . ?
C29 N3 C26 127.9(10) . . ?
C22 N4 C23 123.7(8) . . ?
C6 O4 Cu2 93.8(5) . 2_656 ?
C5 C4 C3 119.9(9) . . ?
C9 O5 Cu2 90.2(6) . . ?
C4 C5 C7 118.1(8) . . ?
C4 C5 C6 121.2(8) . . ?
C7 C5 C6 120.7(8) . . ?
C50 N5 C51' 73.0(17) . . ?
C50 N5 C51 111.9(17) . . ?
C51' N5 C51 56.7(15) . . ?
C50 N5 C50' 60.1(18) . . ?
C51' N5 C50' 115(2) . . ?
C51 N5 C50' 101.7(19) . . ?
C50 N5 Cu1 124.4(14) . . ?
C51' N5 Cu1 124.2(15) . . ?
C51 N5 Cu1 121.3(10) . . ?
C50' N5 Cu1 118.9(17) . . ?
C35 N6 C39 115.7(9) . . ?
C35 N6 Cu1 123.1(8) . 1_456 ?
C39 N6 Cu1 121.2(7) . 1_456 ?
C9 O6 Cu2 92.4(6) . . ?
O3 C6 O4 121.6(8) . . ?
O3 C6 C5 120.5(8) . . ?
O4 C6 C5 117.8(8) . . ?
C14 O7 Cu1 92.3(5) . . ?
C8 C7 C5 121.2(8) . . ?
C40 N7 C41 126.7(10) . . ?
C47 N8 C44 125.9(13) . . ?
C14 O8 Cu1 90.9(5) . . ?
C7 C8 C2 120.7(8) . . ?
O6 C9 O5 122.2(9) . . ?
O6 C9 C10 119.6(9) . . ?
O5 C9 C10 118.2(9) . . ?
C53 N9 C55 115(3) . . ?
C53 N9 C54 121(3) . . ?
C55 N9 C54 113(3) . . ?
C11 C10 C16 118.3(8) . . ?
C11 C10 C9 120.0(9) . . ?
C16 C10 C9 121.7(9) . . ?
C12 C11 C10 119.9(10) . . ?
C11 C12 C13 121.9(10) . . ?
C53 O13 Cu2 122.6(12) . . ?
C15 C13 C12 117.2(8) . . ?
C15 C13 C14 122.1(8) . . ?
C12 C13 C14 120.7(9) . . ?
O7 C14 O8 121.6(8) . . ?
O7 C14 C13 119.7(8) . . ?
O8 C14 C13 118.7(8) . . ?
C16 C15 C13 122.2(9) . . ?
C15 C16 C10 120.4(10) . . ?
N2 C17 C18 122.9(13) . . ?
C19 C18 C17 119.4(14) . . ?
C20 C19 C18 117.5(11) . . ?
C20 C19 C22 126.3(9) . . ?
C18 C19 C22 116.1(10) . . ?
C19 C20 C21 119.2(12) . . ?
N2 C21 C20 125.1(12) . . ?
O9 C22 N4 123.0(9) . . ?
O9 C22 C19 120.1(9) . . ?
N4 C22 C19 116.9(8) . . ?
C28 C23 N4 120.3(10) . . ?
C28 C23 C24 119.1(10) . . ?
N4 C23 C24 120.6(10) . . ?
C25 C24 C23 116.5(11) . . ?
C24 C25 C26 123.4(11) . . ?
C25 C26 N3 119.4(10) . . ?
C25 C26 C27 120.5(10) . . ?
N3 C26 C27 120.2(11) . . ?
C28 C27 C26 115.7(13) . . ?
C27 C28 C23 124.9(12) . . ?
O10 C29 N3 123.7(11) . . ?
O10 C29 C30 118.4(12) . . ?
N3 C29 C30 117.5(10) . . ?
C31 C30 C33 117.0(9) . . ?
C31 C30 C29 123.5(10) . . ?
C33 C30 C29 118.4(10) . . ?
C32 C31 C30 118.8(9) . . ?
N1 C32 C31 125.6(9) . . ?
C34 C33 C30 120.4(10) . . ?
C33 C34 N1 121.8(10) . . ?
N6 C35 C36 123.6(11) . . ?
C37 C36 C35 119.6(10) . . ?
C36 C37 C38 117.6(9) . . ?
C36 C37 C40 123.7(10) . . ?
C38 C37 C40 118.5(9) . . ?
C39 C38 C37 120.2(11) . . ?
C38 C39 N6 122.7(10) . . ?
O12 C40 N7 122.8(10) . . ?
O12 C40 C37 118.0(10) . . ?
N7 C40 C37 119.2(10) . . ?
C42 C41 C46' 81(2) . . ?
C42 C41 N7 110.9(18) . . ?
C46' C41 N7 117.1(17) . . ?
C42 C41 C46 125(2) . . ?
C46' C41 C46 82.4(16) . . ?
N7 C41 C46 123.2(13) . . ?
C42 C41 C42' 64(2) . . ?
C46' C41 C42' 129(3) . . ?
N7 C41 C42' 110(2) . . ?
C46 C41 C42' 89(2) . . ?
C41 C42 C43 112(3) . . ?
C44 C43 C42 113(3) . . ?
C46' C43' C44 116(4) . . ?
C43 C44 N8 114.3(19) . . ?
C43 C44 C45 121(2) . . ?
N8 C44 C45 123.6(16) . . ?
C43 C44 C43' 58(2) . . ?
N8 C44 C43' 114(2) . . ?
C45 C44 C43' 87(2) . . ?
C46 C45 C44 122(2) . . ?
C45 C46 C41 119(2) . . ?
C41 C46' C43' 119(3) . . ?
O11 C47 N8 123.2(14) . . ?
O11 C47 C48 119.4(14) . . ?
N8 C47 C48 116.7(13) . . ?
C52' C48 C49 70.5(18) . . ?
C52' C48 C52 63.6(16) . . ?
C49 C48 C52 115.5(17) . . ?
C52' C48 C49' 109(2) . . ?
C49 C48 C49' 53.0(16) . . ?
C52 C48 C49' 103.9(19) . . ?
C52' C48 C47 124.9(18) . . ?
C49 C48 C47 116.3(15) . . ?
C52 C48 C47 126.6(14) . . ?
C49' C48 C47 117.0(18) . . ?
C48 C49 C50 119(2) . . ?
C50' C49' C48 120(3) . . ?
N5 C50 C49 128(3) . . ?
C49' C50' N5 117(3) . . ?
N5 C51 C52 123.3(18) . . ?
C52' C51' N5 123(3) . . ?
C48 C52 C51 118.7(19) . . ?
C51' C52' C48 127(3) . . ?
O13 C53 N9 129(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 O1 2.275(7) . ?
Cu1 N6 2.328(8) 1_654 ?
Cu1 N5 2.333(7) . ?
Cu1 O2 2.341(8) 3_566 ?
Cu1 O7 2.386(6) . ?
Cu1 O8 2.409(7) . ?
O1 C1 1.288(10) . ?
C1 O2 1.229(10) . ?
C1 C2 1.463(11) . ?
N1 C32 1.284(11) . ?
N1 C34 1.366(12) . ?
N1 Cu2 2.355(7) . ?
N2 C17 1.298(14) . ?
N2 C21 1.304(13) . ?
N2 Cu2 2.329(8) 1_456 ?
Cu2 N2 2.328(8) 1_654 ?
Cu2 O13 2.356(8) . ?
Cu2 O4 2.375(7) 2_646 ?
Cu2 O6 2.379(7) . ?
Cu2 O5 2.426(7) . ?
O2 Cu1 2.341(7) 3_566 ?
C2 C3 1.370(12) . ?
C2 C8 1.381(12) . ?
O3 C6 1.250(10) . ?
C3 C4 1.407(13) . ?
N3 C29 1.319(14) . ?
N3 C26 1.427(12) . ?
N4 C22 1.327(12) . ?
N4 C23 1.422(12) . ?
O4 C6 1.266(10) . ?
O4 Cu2 2.375(7) 2_656 ?
C4 C5 1.379(12) . ?
O5 C9 1.274(12) . ?
C5 C7 1.400(12) . ?
C5 C6 1.485(11) . ?
N5 C50 1.25(3) . ?
N5 C51' 1.30(3) . ?
N5 C51 1.32(2) . ?
N5 C50' 1.45(4) . ?
N6 C35 1.310(13) . ?
N6 C39 1.377(13) . ?
N6 Cu1 2.328(8) 1_456 ?
O6 C9 1.273(11) . ?
O7 C14 1.263(11) . ?
C7 C8 1.377(11) . ?
N7 C40 1.302(13) . ?
N7 C41 1.406(12) . ?
N8 C47 1.300(17) . ?
N8 C44 1.404(15) . ?
O8 C14 1.277(10) . ?
O9 C22 1.233(11) . ?
C9 C10 1.502(12) . ?
N9 C53 1.27(2) . ?
N9 C55 1.39(3) . ?
N9 C54 1.50(4) . ?
C10 C11 1.405(14) . ?
C10 C16 1.406(13) . ?
O10 C29 1.179(15) . ?
C11 C12 1.346(13) . ?
O11 C47 1.237(18) . ?
C12 C13 1.395(12) . ?
O12 C40 1.239(14) . ?
O13 C53 1.238(17) . ?
C13 C15 1.394(13) . ?
C13 C14 1.495(12) . ?
C15 C16 1.333(12) . ?
C17 C18 1.393(18) . ?
C18 C19 1.345(16) . ?
C19 C20 1.288(15) . ?
C19 C22 1.527(12) . ?
C20 C21 1.358(16) . ?
C23 C28 1.369(16) . ?
C23 C24 1.465(15) . ?
C24 C25 1.372(14) . ?
C25 C26 1.373(17) . ?
C26 C27 1.454(18) . ?
C27 C28 1.365(15) . ?
C29 C30 1.493(13) . ?
C30 C31 1.369(14) . ?
C30 C33 1.376(14) . ?
C31 C32 1.366(13) . ?
C33 C34 1.360(13) . ?
C35 C36 1.412(15) . ?
C36 C37 1.342(15) . ?
C37 C38 1.382(14) . ?
C37 C40 1.507(13) . ?
C38 C39 1.363(14) . ?
C41 C42 1.37(4) . ?
C41 C46' 1.37(3) . ?
C41 C46 1.41(2) . ?
C41 C42' 1.50(6) . ?
C42 C43 1.67(4) . ?
C43 C44 1.35(3) . ?
C43' C46' 1.44(5) . ?
C43' C44 1.49(5) . ?
C44 C45 1.48(3) . ?
C45 C46 1.32(3) . ?
C47 C48 1.521(18) . ?
C48 C52' 1.30(3) . ?
C48 C49 1.33(3) . ?
C48 C52 1.36(2) . ?
C48 C49' 1.42(4) . ?
C49 C50 1.38(3) . ?
C49' C50' 1.42(5) . ?
C51 C52 1.41(3) . ?
C51' C52' 1.29(4) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.083 0.123 0.269 296 84 ' '
2 -0.083 0.377 0.769 296 84 ' '
3 0.083 0.623 0.231 296 84 ' '
4 0.083 0.877 0.731 296 85 ' '
