#------------------------------------------------------------------------------
#$Date: 2024-04-06 01:44:19 +0200 (Sat, 06 Apr 2024) $
#$Revision: 291127 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/30/2023043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023043
loop_
_publ_author_name
'Gogia, Alisha'
'Novikov, Egor M.'
'Guzei, Ilia A.'
'Fonari, Marina S.'
'Timofeeva, Tatiana V.'
_publ_section_title
;
Crystal structure and characterization of a new one-dimensional
copper(II) coordination polymer containing a 4-amino-benzoic acid ligand.
;
_journal_coeditor_code ZV2032
_journal_issue 'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 330
_journal_page_last 334
_journal_paper_doi 10.1107/S2056989024001336
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Cu (C7 H4 N O2)2 (H2 O)], H2 O'
_chemical_formula_moiety 'C14 H14 Cu N2 O5, H2 O'
_chemical_formula_sum 'C14 H16 Cu N2 O6'
_chemical_formula_weight 371.83
_chemical_name_systematic
'catena-Poly[[[aquacopper(II)]-bis(\m-4-aminobenzoato)-\k^2^N:O;\k^2^O:N] monohydrate]'
_space_group_crystal_system monoclinic
_space_group_IT_number 13
_space_group_name_Hall '-P 2yc'
_space_group_name_H-M_alt 'P 1 2/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha 90
_cell_angle_beta 90.05(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.9143(14)
_cell_length_b 6.2111(12)
_cell_length_c 17.169(3)
_cell_measurement_reflns_used 2372
_cell_measurement_temperature 100
_cell_measurement_theta_max 26.00
_cell_measurement_theta_min 2.95
_cell_volume 737.3(2)
_computing_cell_refinement
;
SAINT-Plus V8.40B (Bruker, 2020)
;
_computing_data_collection
;
APEX2 Ver. 2019.11-0 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT-Plus V8.40B (Bruker, 2020)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100
_diffrn_detector 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device 'three-circle diffractometer'
_diffrn_measurement_device_type 'Bruker SMART APEXII'
_diffrn_measurement_method '\w and \f scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0271
_diffrn_reflns_av_unetI/netI 0.0230
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 4
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 8617
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.134
_diffrn_reflns_theta_min 1.186
_diffrn_source 'sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.515
_exptl_absorpt_correction_T_max 0.7454
_exptl_absorpt_correction_T_min 0.6175
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour 'clear dark green'
_exptl_crystal_density_diffrn 1.675
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 382
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.2
_refine_diff_density_max 0.374
_refine_diff_density_min -0.288
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.087
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 131
_refine_ls_number_reflns 1477
_refine_ls_number_restraints 4
_refine_ls_restrained_S_all 1.085
_refine_ls_R_factor_all 0.0391
_refine_ls_R_factor_gt 0.0329
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.5003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0838
_refine_ls_wR_factor_ref 0.0865
_reflns_number_gt 1311
_reflns_number_total 1477
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zv2032sup1.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023043.cif.'
_cod_original_cell_volume 737.3(3)
_cod_database_code 2023043
_cod_database_fobs_code 2023043
_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 0.659
_shelx_estimated_absorpt_t_max 0.752
_shelx_hkl_file
;
1 0 0 138.582 3.88803 6
-1 0 0 117.162 3.72649 6
2 0 0 8580.40 185.085 6
-2 0 0 8575.74 185.070 6
-3 0 0 36.9318 3.09491 6
3 0 0 43.9007 3.79326 1
3 0 0 41.5484 3.18324 6
4 0 0 8442.41 188.369 7
-4 0 0 8678.01 187.031 6
4 0 0 8572.39 188.446 1
4 0 0 8600.35 186.956 6
5 0 0 13.6264 3.67559 7
5 0 0 9.76899 3.37541 2
5 0 0 12.1306 2.86866 6
-5 0 0 11.8133 2.78942 6
6 0 0 54.4644 6.35215 2
6 0 0 51.5197 6.63623 7
6 0 0 51.9939 5.18095 6
-7 0 0 13.0557 6.03542 3
7 0 0 11.2664 4.65479 2
7 0 0 23.0732 5.45721 7
8 0 0 398.467 17.3497 2
8 0 0 391.893 17.8597 7
0 -1 0 8364.83 184.554 4
0 -1 0 8194.33 186.590 5
0 -1 0 8082.31 181.439 3
0 -1 0 8426.57 183.392 7
0 -1 0 8203.09 183.020 2
0 -1 0 8282.57 185.080 9
0 -1 0 8395.49 185.855 8
0 -1 0 8399.76 185.717 6
0 1 0 8523.98 185.353 5
0 1 0 8719.42 185.491 1
0 1 0 8800.81 185.982 4
0 1 0 8277.89 184.904 9
0 1 0 8286.42 183.567 7
0 1 0 8308.74 183.888 2
0 1 0 8509.05 181.431 3
0 1 0 8622.85 181.191 6
0 1 0 8382.81 185.268 8
-1 -1 0 47.4729 2.60786 5
-1 -1 0 59.1281 3.61955 4
1 -1 0 46.9134 3.27536 5
-1 -1 0 57.1716 3.29065 3
1 1 0 52.5320 3.09264 3
-1 1 0 40.4464 3.20247 5
1 1 0 54.2864 3.57269 4
1 1 0 38.4669 3.69647 1
-2 -1 0 6963.17 149.592 3
2 -1 0 6533.59 149.072 7
2 -1 0 6975.16 149.447 6
2 -1 0 6754.16 148.855 2
-2 1 0 6784.85 149.433 5
2 1 0 6895.25 150.028 1
-2 1 0 6762.24 149.265 6
3 -1 0 5.77802 2.46238 7
3 -1 0 3.74627 2.38551 6
3 -1 0 8.58955 2.54026 2
3 -1 0 3.48002 1.56053 1
-3 -1 0 10.4948 2.88397 3
-3 1 0 9.20276 2.46554 5
3 1 0 4.95527 2.88354 1
-3 1 0 7.05148 2.67687 6
4 -1 0 604.892 19.0174 7
-4 -1 0 622.829 19.8747 3
4 -1 0 603.621 18.4875 2
4 -1 0 605.582 18.4740 6
4 -1 0 607.741 16.3207 1
5 -1 0 4.00423 3.07184 6
5 -1 0 13.5216 3.70671 2
5 -1 0 15.8155 3.01806 1
5 -1 0 14.0189 3.87951 7
-5 -1 0 12.7595 4.16197 3
6 -1 0 94.8726 8.95936 7
-6 -1 0 132.096 9.94000 3
6 -1 0 107.591 8.19870 2
6 -1 0 94.1295 7.58373 6
6 1 0 92.0203 7.98799 7
6 1 0 83.1505 7.38097 2
-7 -1 0 -0.2248 4.58409 3
7 -1 0 4.51122 4.49597 2
7 -1 0 9.84380 5.02231 7
7 1 0 3.49277 4.24461 7
7 1 0 3.23477 4.19900 2
8 -1 0 16.2508 5.94211 7
8 -1 0 11.2702 5.46963 2
0 -2 0 2554.96 57.4862 6
0 -2 0 2523.08 56.2103 7
0 -2 0 2472.15 57.9470 4
0 -2 0 2415.84 57.5481 5
0 -2 0 2408.76 56.6218 8
0 -2 0 2463.34 58.2158 3
0 -2 0 2440.16 55.8891 2
0 -2 0 2528.70 56.5124 9
0 2 0 2523.63 56.2374 7
0 2 0 2496.57 57.7180 3
0 2 0 2537.35 56.0550 2
0 2 0 2548.29 57.2910 6
0 2 0 2550.64 57.9523 4
0 2 0 2481.38 56.5259 8
0 2 0 2621.23 57.1626 1
0 2 0 2567.81 56.4930 9
0 2 0 2545.66 57.6910 5
-1 -2 0 86.1399 4.88217 4
1 -2 0 70.6985 3.35821 9
1 -2 0 61.8880 4.96331 6
-1 -2 0 74.8581 4.18584 5
-1 -2 0 58.3618 3.77180 6
-1 -2 0 75.8211 3.29641 7
1 -2 0 68.8386 4.30458 7
1 -2 0 70.7392 4.22541 8
1 -2 0 76.5154 4.30153 2
1 -2 0 75.2197 4.92060 5
1 2 0 75.6923 4.56623 9
-1 2 0 72.9732 4.22687 2
-1 2 0 73.3757 4.80207 5
1 2 0 71.6860 3.20455 7
1 2 0 81.0810 4.33464 5
1 2 0 58.4743 3.75729 6
-1 2 0 72.6823 4.40222 7
-1 2 0 71.6156 3.56960 9
1 2 0 85.3548 4.95479 4
-1 2 0 70.3350 4.30995 8
1 2 0 81.3024 4.55338 3
1 2 0 81.2928 4.01908 8
1 2 0 64.1139 4.89392 1
-1 2 0 61.0997 3.24558 1
1 2 0 70.7420 3.09076 2
-1 2 0 64.7994 4.82405 6
2 -2 0 61.3007 4.88837 8
2 -2 0 55.1397 3.72790 9
2 -2 0 61.4705 4.74748 7
2 -2 0 64.6864 4.57776 2
2 -2 0 64.7632 5.14141 6
-2 2 0 68.4139 5.03351 5
2 2 0 91.9906 6.04843 1
3 -2 0 60.7734 5.58763 2
3 -2 0 75.2843 5.64396 7
3 -2 0 77.7475 6.38843 6
-3 -2 0 78.6466 6.61468 4
-3 -2 0 79.6115 4.71729 5
-3 -2 0 76.8026 5.64818 3
-4 -2 0 183.331 11.0104 4
4 -2 0 189.017 9.91386 6
4 -2 0 200.361 9.73116 7
-4 -2 0 200.612 10.1452 3
4 -2 0 203.860 9.63348 2
-5 -2 0 6.24154 3.34202 3
5 -2 0 3.37159 3.36592 7
5 -2 0 5.00237 3.28510 2
5 -2 0 0.36782 2.98443 6
6 -2 0 143.113 10.2667 7
6 -2 0 137.183 9.72598 2
6 -2 0 138.557 9.81863 6
-6 -2 0 137.495 10.3681 3
7 -2 0 29.6001 6.65000 7
-7 -2 0 29.4999 7.08765 3
7 -2 0 25.8521 5.89738 6
7 -2 0 25.0682 6.04511 2
8 -2 0 80.0269 10.4475 7
0 -3 0 3724.49 87.1014 5
0 -3 0 3711.54 85.4566 8
0 -3 0 3751.51 84.8250 7
0 -3 0 3804.26 87.7221 4
0 -3 0 3923.65 86.9640 6
0 -3 0 3835.99 84.5649 2
0 3 0 3876.35 86.1684 1
0 3 0 3604.62 85.0889 8
0 3 0 3734.33 85.1501 9
0 3 0 3852.29 87.1206 5
0 3 0 3852.48 87.1850 3
0 3 0 3768.65 84.6061 2
0 3 0 3851.21 87.4522 4
0 3 0 3799.23 84.9550 7
1 -3 0 66.5169 4.77070 8
1 -3 0 56.8945 4.37169 2
-1 -3 0 68.1426 5.44682 3
-1 -3 0 68.9522 5.45138 4
1 -3 0 49.0979 4.67555 7
-1 -3 0 63.6484 4.86957 5
-1 -3 0 63.1987 3.61606 7
-1 -3 0 63.4804 3.53971 2
1 -3 0 45.3530 5.48355 6
1 -3 0 54.7774 5.14184 5
1 -3 0 54.6629 3.65849 9
-1 3 0 44.4656 3.75682 1
1 3 0 60.9408 4.72190 5
-1 3 0 50.7070 4.64736 2
1 3 0 60.2889 3.56195 2
-1 3 0 57.1462 4.53959 8
1 3 0 47.9700 5.46330 1
-1 3 0 64.9426 5.43114 3
1 3 0 59.2350 4.40077 8
1 3 0 57.4216 3.67683 7
1 3 0 72.6614 5.53995 4
-1 3 0 67.6173 4.07688 9
1 3 0 43.4590 4.43118 6
2 -3 0 147.169 7.93822 8
2 -3 0 158.227 8.91193 6
-2 -3 0 165.613 8.62183 4
-2 -3 0 152.724 6.06293 6
2 -3 0 146.188 7.71953 7
-2 -3 0 143.203 8.13237 3
-2 -3 0 177.037 7.60001 5
2 -3 0 158.745 8.73237 5
2 -3 0 160.351 7.71289 2
2 -3 0 136.419 5.81230 9
2 3 0 167.612 5.61438 2
2 3 0 167.937 6.22292 6
2 3 0 154.908 5.61865 7
-2 3 0 143.144 4.84287 1
-3 -3 0 9.05030 2.33594 5
3 -3 0 6.97354 3.49024 6
3 -3 0 8.84977 2.43833 9
-3 -3 0 5.69041 3.01688 4
3 -3 0 11.2190 3.53998 8
-3 -3 0 10.4823 3.51866 3
3 -3 0 7.91805 3.38481 7
3 -3 0 5.63688 3.02167 2
3 3 0 6.86924 1.57766 7
3 3 0 8.99057 1.62317 2
-4 -3 0 515.331 16.0848 5
-4 -3 0 497.373 20.0768 4
4 -3 0 543.618 19.9229 8
4 -3 0 496.752 19.0854 6
4 -3 0 506.464 18.5168 7
4 -3 0 481.834 17.7472 2
-4 -3 0 545.427 19.3904 3
5 -3 0 8.94198 4.76788 8
5 -3 0 5.24273 3.88288 2
-5 -3 0 7.52631 2.76954 5
-5 -3 0 4.82265 4.16228 4
5 -3 0 6.24016 4.19328 7
-5 -3 0 3.40626 3.58355 3
5 -3 0 -3.5050 3.52360 6
6 -3 0 74.4817 10.1582 8
6 -3 0 98.0418 10.4721 7
6 -3 0 77.0056 9.14497 6
-6 -3 0 58.7118 9.35736 4
-6 -3 0 57.9150 8.57489 3
6 -3 0 73.2378 8.71127 2
-7 -3 0 10.7554 6.14832 4
7 -3 0 7.33535 4.99491 6
7 -3 0 4.00132 6.11326 8
7 -3 0 3.93161 5.22780 7
0 -4 0 47.7154 5.02133 8
0 -4 0 50.1876 4.76631 2
0 -4 0 38.3369 5.34314 5
0 -4 0 36.0325 5.51909 4
0 -4 0 48.2046 4.82667 7
0 -4 0 52.9517 6.15266 6
0 4 0 40.0718 4.88333 2
1 -4 0 14.5444 3.02881 2
-1 -4 0 10.3701 3.59915 3
-1 -4 0 15.5164 3.43432 5
1 -4 0 12.5335 2.52994 9
-1 -4 0 7.25058 3.09665 6
-1 -4 0 14.7116 3.96663 4
-1 -4 0 12.4427 2.36108 7
1 -4 0 13.7327 3.23394 8
1 -4 0 7.17028 3.83562 6
-1 -4 0 12.6908 2.29909 2
1 -4 0 12.7110 3.10183 7
1 -4 0 10.2807 3.38907 5
-1 4 0 12.3082 2.75145 9
-1 4 0 8.70951 2.67202 1
1 4 0 17.7027 2.78113 2
2 -4 0 509.907 17.1621 7
-2 -4 0 495.853 18.2829 4
2 -4 0 497.190 18.5089 6
2 -4 0 505.454 16.6301 2
-2 -4 0 495.627 18.7389 3
2 -4 0 483.562 17.0069 8
2 -4 0 511.417 19.0403 5
2 -4 0 499.337 14.3072 9
-2 -4 0 474.436 15.0480 6
-2 -4 0 490.305 16.8889 5
2 4 0 499.215 14.1874 7
2 4 0 487.395 13.8243 2
-2 4 0 494.227 13.6014 1
3 -4 0 12.2734 4.30906 6
-3 -4 0 20.1551 5.14742 3
3 -4 0 13.6135 4.00204 8
3 -4 0 7.68281 2.19854 9
3 -4 0 13.0410 3.84788 2
3 -4 0 8.20827 3.53703 7
-3 -4 0 10.0628 4.00568 4
-3 -4 0 8.33162 2.09827 6
-3 -4 0 7.40203 2.81638 5
3 4 0 11.9721 2.07295 2
4 -4 0 40.7727 6.70413 8
4 -4 0 40.2579 6.32576 2
4 -4 0 37.9620 6.26561 7
-4 -4 0 53.0665 7.95122 3
-4 -4 0 38.6870 7.08154 4
-4 -4 0 40.6374 5.33324 5
4 -4 0 30.0669 6.04731 6
5 -4 0 -0.2398 4.54572 8
5 -4 0 1.19746 4.08166 7
5 -4 0 1.47376 3.95579 6
5 -4 0 4.15432 4.08153 2
-5 -4 0 3.00501 4.20807 3
-5 -4 0 5.46313 4.59067 4
-6 -4 0 147.121 11.8935 3
-6 -4 0 167.903 13.7652 4
6 -4 0 158.667 13.3763 8
6 -4 0 153.106 12.1531 6
6 -4 0 143.761 10.9248 2
6 -4 0 174.159 12.4787 7
7 -4 0 3.69788 5.63246 6
7 -4 0 -2.3726 5.98274 8
0 -5 0 540.690 20.4827 5
0 -5 0 526.382 19.4164 6
0 -5 0 554.689 16.9363 2
0 -5 0 535.499 20.7871 4
0 -5 0 523.747 17.3625 8
0 -5 0 537.330 17.2799 7
1 -5 0 36.4727 6.27794 5
1 -5 0 52.4738 6.34155 8
1 -5 0 43.2517 5.48834 7
-1 -5 0 45.3795 7.04192 4
-1 -5 0 40.3706 5.72141 6
1 -5 0 40.6912 5.04046 2
1 -5 0 33.5880 6.08999 6
-1 -5 0 40.2003 7.07069 3
-1 -5 0 50.7135 6.65282 5
-1 -5 0 38.2335 4.45335 2
-1 -5 0 48.9996 4.98739 7
2 -5 0 712.958 25.5705 5
2 -5 0 698.128 23.0417 8
-2 -5 0 699.871 23.2743 5
2 -5 0 715.310 25.0897 6
-2 -5 0 676.471 24.4782 4
2 -5 0 677.600 22.7083 7
-2 -5 0 705.114 21.2808 6
2 -5 0 670.145 21.9880 2
-2 -5 0 679.637 25.8120 3
3 -5 0 10.8210 4.49720 8
3 -5 0 13.2319 4.08278 2
-3 -5 0 9.12974 4.30045 4
3 -5 0 5.06936 4.42367 6
-3 -5 0 13.7407 4.11286 5
3 -5 0 4.21097 3.63249 7
-3 -5 0 3.52896 4.10214 3
-4 -5 0 86.3944 10.2742 4
4 -5 0 85.9299 9.89322 8
4 -5 0 63.2566 9.04836 6
-4 -5 0 75.5549 10.3201 5
4 -5 0 96.4014 9.79601 2
4 -5 0 79.3774 9.35144 7
-4 -5 0 127.578 13.2292 3
-5 -5 0 16.0585 5.74868 4
5 -5 0 12.1245 5.47157 7
5 -5 0 10.4629 5.59025 6
5 -5 0 11.2201 5.50602 8
-5 -5 0 4.95820 4.97076 3
5 -5 0 8.74313 4.65470 2
6 -5 0 201.766 15.1696 8
6 -5 0 204.162 15.2300 6
6 -5 0 268.424 28.6632 7
0 -6 0 31.3859 6.31988 6
0 -6 0 44.9168 5.79659 2
0 -6 0 48.6853 8.35561 4
0 -6 0 45.4245 7.98183 5
0 -6 0 37.2968 5.55424 7
1 -6 0 4.58991 3.32403 7
-1 -6 0 4.04606 4.34136 4
1 -6 0 2.59952 2.97561 2
1 -6 0 2.04872 3.93525 6
-1 -6 0 8.16811 4.25827 5
1 -6 0 5.64203 4.56209 5
-1 -6 0 2.83004 3.33740 6
2 -6 0 43.5152 8.26742 5
2 -6 0 59.7181 9.11150 6
-2 -6 0 69.5239 10.9969 3
2 -6 0 61.0581 7.30835 2
2 -6 0 62.5456 13.0777 8
2 -6 0 68.0958 8.16570 7
-2 -6 0 61.0293 8.36343 5
-2 -6 0 67.2248 9.90582 4
3 -6 0 6.04427 4.90619 8
3 -6 0 7.30616 4.43361 7
-3 -6 0 7.14959 4.72093 4
3 -6 0 -0.6125 4.37976 6
-3 -6 0 -1.4793 4.61606 3
-3 -6 0 6.85039 4.09470 5
3 -6 0 1.22847 3.38690 2
4 -6 0 1.45574 5.20814 6
4 -6 0 8.33371 8.57909 2
-4 -6 0 10.3645 5.60647 4
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2 -1 17 479.904 22.8568 9
2 -1 17 461.527 20.9614 8
2 1 17 545.050 25.2060 8
2 1 17 502.715 22.9093 9
3 -1 17 35.4553 8.81615 9
-3 -1 -17 23.0812 5.78635 4
3 -1 17 26.7416 7.08529 8
3 1 17 37.1259 8.68347 9
4 -1 17 212.228 14.8801 8
4 -1 17 178.471 15.5151 9
-4 -1 -17 193.499 13.6954 4
4 1 17 175.221 15.6331 9
5 -1 17 8.92704 5.98214 8
4 -2 -17 55.2655 10.0446 6
-4 -2 17 67.7954 11.4775 9
-4 2 17 67.2532 10.3064 1
-3 -2 17 18.0437 6.16839 9
-3 2 17 21.1384 6.36065 1
2 -2 -17 138.022 11.1685 5
-2 -2 17 166.920 13.3937 1
-2 -2 17 138.429 12.5059 9
-2 2 17 153.733 12.2611 1
1 -2 -17 76.0381 10.1846 5
-1 -2 17 104.599 12.5992 1
-1 -2 17 70.2166 10.3870 9
-1 2 17 75.4660 8.69615 9
0 -2 17 38.2554 8.41739 9
0 -2 17 39.1502 8.03854 8
0 -2 -17 41.4617 8.15774 5
0 -2 17 40.0676 7.88572 1
0 2 17 41.3865 7.15000 9
-1 -2 -17 101.569 15.8387 4
1 -2 17 89.9541 10.8188 1
1 -2 17 94.4658 12.2590 9
-1 -2 -17 77.5012 10.9039 5
1 -2 17 73.3361 9.70798 8
1 2 17 79.4082 9.95956 9
-2 -2 -17 134.126 10.5693 4
2 -2 17 137.922 12.3183 9
2 -2 17 146.693 12.1985 8
2 -2 17 150.931 11.8841 1
2 2 17 163.830 12.9543 9
3 -2 17 9.31763 5.62796 9
3 -2 17 13.5721 6.20541 8
3 -2 17 14.8335 5.46608 1
-3 -2 -17 15.6417 5.89322 4
3 2 17 16.6182 7.01554 9
-4 -2 -17 65.6853 10.2486 4
4 -2 17 70.2936 11.4098 8
4 2 17 49.3082 10.4986 9
-3 -3 17 44.5825 10.2500 9
3 -3 -17 36.7381 7.99918 5
3 -3 -17 48.1114 12.9891 6
-3 3 17 37.0899 7.89447 1
-2 -3 17 169.001 14.4263 9
2 -3 -17 163.393 13.0994 5
-1 -3 17 36.7444 8.65841 9
1 -3 -17 29.4216 7.18353 5
-1 -3 17 33.2154 9.53106 1
0 -3 17 220.459 15.4996 9
0 -3 17 183.995 13.6648 1
0 -3 17 185.651 13.9517 8
0 -3 -17 205.334 15.3644 5
1 -3 17 31.7165 7.32481 1
-1 -3 -17 31.9354 6.90155 4
1 -3 17 59.9910 10.5635 9
-1 -3 -17 51.2658 11.6844 5
1 -3 17 37.6170 7.87310 8
1 3 17 58.2348 10.1503 9
2 -3 17 175.744 12.9328 1
-2 -3 -17 176.734 12.9468 4
2 -3 17 173.970 14.0220 8
2 -3 17 192.238 14.6080 9
2 3 17 165.242 13.2882 9
-3 -3 -17 46.8462 9.00231 4
3 -3 17 41.2796 11.6247 1
3 -3 17 42.8208 10.4792 9
3 -3 17 45.9548 9.64088 8
3 3 17 37.9680 9.14447 9
0 -4 17 142.805 17.7827 8
0 -4 17 146.049 19.4930 9
0 -4 -17 139.045 14.6054 4
-1 -4 -17 16.6462 6.31099 4
1 -4 17 9.79595 5.24468 1
-4 0 18 262.610 16.7727 9
-3 0 18 37.9611 7.90324 9
-2 0 18 332.005 17.4657 9
-2 0 18 361.677 19.0091 1
-1 0 18 34.0927 7.82028 1
-1 0 18 26.7879 6.50147 9
0 0 18 616.630 24.6258 9
0 0 18 580.900 24.9344 1
1 0 18 32.1634 7.36304 9
1 0 18 24.3553 5.64952 8
2 0 18 316.014 18.2065 9
2 0 18 315.878 15.9243 8
3 0 18 20.9590 7.63215 9
3 0 18 25.6667 6.79328 8
4 0 18 252.903 15.7076 8
-4 -1 18 -2.5471 5.16901 9
-3 -1 18 2.66923 5.29702 9
-2 -1 18 1.48287 4.12619 9
-2 1 18 0.58029 4.16948 1
-2 1 18 -0.6209 3.51782 9
-1 -1 18 6.54527 4.40098 1
-1 -1 18 4.36868 4.71745 9
1 -1 -18 9.97899 4.85639 5
-1 1 18 4.97995 3.87848 9
-1 1 18 5.08095 4.80195 1
0 -1 18 42.3989 8.31902 9
0 -1 18 52.5391 8.82978 1
0 1 18 56.2670 8.85991 9
1 -1 18 6.45802 4.44314 8
1 -1 18 7.50549 4.84812 1
1 -1 18 6.85508 5.28261 9
1 1 18 11.1800 5.25574 9
2 -1 18 6.73004 5.27828 9
2 -1 18 5.34660 4.77772 1
2 -1 18 0.29021 3.80265 8
2 1 18 -2.4687 4.31968 9
3 -1 18 2.42671 5.45981 9
3 -1 18 8.26209 5.37924 8
3 1 18 4.67837 5.75421 9
4 -1 18 14.1323 6.30500 8
4 1 18 0.67954 7.98910 9
-3 -2 18 34.2946 8.38938 9
2 -2 -18 172.100 12.7678 5
-2 -2 18 180.705 14.2098 9
-2 2 18 172.767 13.8026 1
1 -2 -18 11.9628 5.62094 5
-1 -2 18 10.4547 5.48644 9
0 -2 -18 213.502 14.8775 5
0 -2 18 208.753 14.4181 1
0 -2 18 209.998 14.5687 8
0 -2 18 225.533 15.4420 9
0 2 18 224.886 13.2806 9
-1 -2 -18 13.2633 5.83349 5
1 -2 18 9.71697 5.66546 9
1 -2 18 25.5987 6.87675 1
1 -2 18 21.4327 6.37932 8
1 2 18 12.0245 5.46400 9
2 -2 18 194.045 13.7628 1
2 -2 18 170.509 13.9209 9
2 -2 18 177.448 13.4998 8
2 2 18 178.551 13.9975 9
3 -2 18 23.0260 6.43209 1
3 -2 18 28.1012 7.72005 8
3 -2 18 12.0692 7.80239 9
3 2 18 19.1291 7.51685 9
2 -3 -18 125.139 13.8145 5
-2 -3 18 154.678 18.9639 9
1 -3 -18 7.41678 5.13412 5
-1 -3 18 16.6947 7.17398 9
0 -3 18 178.572 14.2012 8
0 -3 18 170.434 14.3782 9
1 -3 18 13.5472 6.26310 8
1 -3 18 12.9212 6.71037 9
2 -3 18 118.919 14.0772 8
2 -3 18 131.878 13.9433 1
-2 -3 -18 154.275 20.2516 4
2 3 18 129.878 14.0869 9
3 3 18 24.0693 7.97000 9
-3 0 19 1.72670 4.59250 9
-2 0 19 0.12219 4.03058 9
1 0 -19 4.11861 4.42565 5
-1 0 19 6.21348 4.32152 9
0 0 19 5.63995 4.85598 9
1 0 19 3.15391 4.51210 9
1 0 19 2.62580 4.06043 8
2 0 19 0.61082 3.79537 8
2 0 19 4.99509 4.74212 9
3 0 19 2.28613 4.31356 8
3 0 19 -0.6301 5.13671 9
-4 -1 19 137.922 15.6822 9
-3 -1 19 11.8000 6.09666 9
-2 -1 19 154.842 13.2255 9
-1 -1 19 59.4016 9.45240 9
1 -1 -19 49.8537 8.85017 5
-1 1 19 55.2077 8.82519 9
0 -1 19 575.103 25.2503 9
0 -1 -19 593.001 25.5705 5
0 1 19 556.843 23.6638 9
1 -1 19 71.8836 9.70199 8
1 -1 19 70.7930 11.1768 9
1 1 19 60.7140 9.60554 9
2 -1 19 149.291 12.2980 8
2 -1 19 152.513 13.6042 9
2 1 19 175.025 14.0914 9
3 -1 19 8.30063 5.88497 8
3 1 19 10.2594 6.78665 9
4 -1 19 169.458 14.2253 8
-2 -2 19 55.2766 10.3865 9
-1 -2 19 37.7518 8.58110 9
1 -2 -19 42.8668 8.45499 5
0 -2 -19 185.229 14.6685 5
0 -2 19 162.717 13.4147 8
0 -2 19 202.303 14.9571 9
0 2 19 207.412 15.9467 9
1 -2 19 29.4629 7.58303 9
1 -2 19 35.1681 7.61904 8
1 2 19 40.3551 8.15678 9
2 -2 19 50.8298 9.18352 8
2 2 19 37.0626 8.76246 9
3 -2 19 -1.1122 5.14993 8
3 2 19 3.58064 6.06972 9
3 3 19 12.3588 7.02294 9
-3 0 20 65.6423 10.9292 9
-2 0 20 186.113 14.0710 9
-1 0 20 97.9959 12.2066 9
0 0 20 660.161 27.2160 9
1 0 20 99.4208 12.9694 9
1 0 20 108.152 16.0389 8
2 0 20 172.984 14.8144 9
-3 -1 20 11.9324 6.60798 9
-2 -1 20 -3.6459 4.43986 9
-1 -1 20 40.2573 8.41023 9
1 -1 -20 32.2511 7.62519 5
-1 1 20 38.5357 7.73022 9
0 -1 20 46.1300 9.09971 9
0 -1 -20 60.8377 9.89757 5
0 1 20 67.1904 9.99513 9
1 -1 20 46.0567 8.52104 8
1 -1 20 47.3100 9.92370 9
1 1 20 39.5036 8.51579 9
2 -1 20 2.35057 4.51390 8
2 1 20 -0.0151 4.90295 9
3 -1 20 9.86203 6.27103 8
1 -2 -20 23.4465 9.65687 5
1 -2 20 22.1417 6.76191 8
1 2 20 25.8827 7.35600 9
2 -2 20 174.692 18.9024 8
2 2 20 153.856 14.1186 9
-2 0 21 4.21936 5.07736 9
-1 0 21 2.05803 4.26607 9
0 0 21 5.69711 5.52443 9
1 0 21 3.66268 5.48093 9
0 1 21 804.880 30.6722 9
1 -1 21 17.3849 6.66534 8
1 1 21 27.7456 7.39928 9
2 -1 21 32.1685 8.10576 8
0 0 0 0.00 0.00 0
_exptl_absorpt_process_details
)
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
)
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_max 0.7455
_exptl_absorpt_correction_T_min 0.6091
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 0.71062 6.907 6.205 17.150 90.004 89.999 89.966
)
;
_shelx_hkl_checksum 68973
_shelx_res_file
;
TITL (I) in P2/c
i.res
created by SHELXL-2018/3 at 13:23:16 on 01-Feb-2024
REM SHELXT solution in P2/c: R1 0.297, Rweak 0.019, Alpha 0.045
REM 1.205 for 104 systematic absences, Orientation as input
REM Formula found by SHELXT: C18 N3 O4 Cu2
CELL 0.71073 6.9143 6.2111 17.169 90 90.05 90
ZERR 2 0.0014 0.0012 0.0034 0 0.03 0
LATT 1
SYMM -X,+Y,0.5-Z
SFAC C H Cu N O
UNIT 28 32 2 4 12
EQIV $1 2-X,+Y,1.5-Z
EQIV $2 1-X,+Y,1.5-Z
EQIV $3 +X,1+Y,+Z
EQIV $4 +X,1-Y,-0.5+Z
EQIV $5 1-X,1-Y,1-Z
EQIV $6 2-X,1-Y,1-Z
EADP C1B C1A
DFIX 0.9584 0.003 O3 H3 O4 H4
DFIX 1.5151 0.006 H4 H4_$1 H3 H3_$2
L.S. 7
PLAN 10
SIZE 0.2 0.2 0.3
TEMP -173
CONF
HTAB O3 O2_$3
HTAB O4 O2_$3
HTAB N O2_$4
HTAB N O3_$5
HTAB N O4_$6
BOND
list 4
MORE -1
BOND $H
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 1 2
REM
REM
REM
WGHT 0.039800 0.495600
BASF 0.50003
FVAR 0.91547 0.38044
PART 1
CU1 3 0.500000 0.709283 0.750000 -20.50000 0.03071 0.02207 =
0.00898 0.00000 -0.00299 0.00000
PART 2
CU2 3 1.000000 0.709460 0.750000 20.50000 0.02745 0.02196 =
0.01189 0.00000 -0.00496 0.00000
PART 1
O1A 5 0.644316 0.683456 0.651234 -21.00000 0.03827 0.03067 =
0.00974 0.00036 0.00075 0.00769
PART 2
O1B 5 0.855995 0.681314 0.651873 21.00000 0.03743 0.01551 =
0.01986 -0.00022 -0.00236 -0.00467
PART 0
O2 5 0.751209 0.352256 0.681319 11.00000 0.06566 0.02772 =
0.01552 0.00474 0.00104 -0.00004
O3 5 0.500000 1.056695 0.750000 10.50000 0.04598 0.02440 =
0.07003 0.00000 0.01670 0.00000
H3 2 0.585789 1.150671 0.722509 11.00000 -1.50000
O4 5 1.000000 1.053551 0.750000 10.50000 0.04167 0.03585 =
0.05743 0.00000 -0.01724 0.00000
H4 2 0.932758 1.148108 0.715219 11.00000 -1.50000
N 4 0.752824 0.321824 0.306623 11.00000 0.03979 0.02527 =
0.01274 -0.00097 -0.00068 0.00147
PART 1
AFIX 23
H2A 2 0.820104 0.197454 0.299519 -21.00000 -1.20000
H1A 2 0.820685 0.428119 0.282487 -21.00000 -1.20000
AFIX 23
PART 2
H1B 2 0.684525 0.428327 0.282761 21.00000 -1.20000
H2B 2 0.685060 0.197642 0.299792 21.00000 -1.20000
AFIX 0
PART 1
C1A 1 0.709187 0.500335 0.632984 -21.00000 0.02713 0.02141 =
0.01877 -0.00257 0.00210 0.00235
PART 2
C1B 1 0.794948 0.492260 0.631982 21.00000 0.02713 0.02141 =
0.01877 -0.00257 0.00210 0.00235
PART 0
C2 1 0.748629 0.454064 0.547367 11.00000 0.05081 0.02214 =
0.01214 -0.00007 0.00403 0.00179
C3 1 0.740309 0.620062 0.493339 11.00000 0.09251 0.01776 =
0.01707 -0.00246 -0.00160 -0.00602
AFIX 43
H3A 2 0.731206 0.764858 0.510783 11.00000 -1.20000
AFIX 0
C4 1 0.745148 0.576644 0.414287 11.00000 0.06579 0.02180 =
0.01554 0.00315 0.00343 -0.00049
AFIX 43
H4A 2 0.742225 0.691677 0.377838 11.00000 -1.20000
AFIX 0
C5 1 0.754150 0.368000 0.388472 11.00000 0.04117 0.02681 =
0.01228 -0.00260 0.00032 0.00188
C6 1 0.762311 0.201123 0.442004 11.00000 0.10721 0.02217 =
0.01892 -0.00370 -0.00009 0.00815
AFIX 43
H6 2 0.768947 0.056284 0.424427 11.00000 -1.20000
AFIX 0
C7 1 0.760805 0.245189 0.520889 11.00000 0.08966 0.01958 =
0.01674 0.00461 -0.00056 0.00383
AFIX 43
H7 2 0.768247 0.130184 0.557248 11.00000 -1.20000
AFIX 0
HKLF 4
REM (I) in P2/c
REM wR2 = 0.0867, GooF = S = 1.087, Restrained GooF = 1.086 for all data
REM R1 = 0.0329 for 1311 Fo > 4sig(Fo) and 0.0391 for all 1477 data
REM 131 parameters refined using 4 restraints
END
WGHT 0.0398 0.4956
REM Highest difference peak 0.374, deepest hole -0.288, 1-sigma level 0.057
Q1 1 1.0000 0.8814 0.7500 10.50000 0.05 0.37
Q2 1 0.8064 0.3656 0.5418 11.00000 0.05 0.26
Q3 1 0.7435 0.2828 0.4113 11.00000 0.05 0.26
Q4 1 0.6936 0.3676 0.5364 11.00000 0.05 0.25
Q5 1 0.7683 0.4721 0.5817 11.00000 0.05 0.24
Q6 1 0.7484 0.3513 0.3487 11.00000 0.05 0.20
Q7 1 0.8170 0.5928 0.4637 11.00000 0.05 0.20
Q8 1 0.7869 0.4743 0.4091 11.00000 0.05 0.19
Q9 1 0.7565 0.5325 0.5174 11.00000 0.05 0.19
Q10 1 0.6945 0.6188 0.4499 11.00000 0.05 0.19
;
_shelx_res_checksum 85143
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.500000 0.70928(13) 0.750000 0.0206(2) Uani d 0.6196(16) A 1
Cu Cu2 1.000000 0.7095(2) 0.750000 0.0204(4) Uani d 0.3804(16) A 2
O O1A 0.6443(6) 0.6835(6) 0.6512(2) 0.0262(8) Uani d 0.6196(16) A 1
O O1B 0.8560(9) 0.6813(9) 0.6519(4) 0.0243(13) Uani d 0.3804(16) A 2
O O2 0.7512(5) 0.3523(3) 0.68132(10) 0.0363(5) Uani d 1 . .
O O3 0.500000 1.0567(5) 0.750000 0.0468(9) Uani d 1 . .
H H3 0.586(4) 1.1507(11) 0.7225(18) 0.070 Uiso d 1 . .
O O4 1.000000 1.0536(5) 0.750000 0.0450(9) Uani d 1 . .
H H4 0.933(5) 1.1481(11) 0.7152(15) 0.067 Uiso d 1 . .
N N 0.7528(6) 0.3218(3) 0.30662(11) 0.0259(5) Uani d 1 . .
H H2A 0.820104 0.197454 0.299519 0.031 Uiso calc 0.6196(16) A 1
H H1A 0.820685 0.428119 0.282487 0.031 Uiso calc 0.6196(16) A 1
H H1B 0.684525 0.428327 0.282761 0.031 Uiso calc 0.3804(16) A 2
H H2B 0.685060 0.197642 0.299792 0.031 Uiso calc 0.3804(16) A 2
C C1A 0.7092(8) 0.5003(14) 0.6330(5) 0.0224(11) Uani d 0.6196(16) A 1
C C1B 0.7949(14) 0.492(3) 0.6320(9) 0.0224(11) Uani d 0.3804(16) A 2
C C2 0.7486(7) 0.4541(4) 0.54737(13) 0.0284(6) Uani d 1 . .
C C3 0.7403(8) 0.6201(4) 0.49334(15) 0.0424(8) Uani d 1 . .
H H3A 0.731206 0.764858 0.510783 0.051 Uiso calc 1 . .
C C4 0.7451(8) 0.5766(4) 0.41429(14) 0.0344(7) Uani d 1 . .
H H4A 0.742225 0.691677 0.377838 0.041 Uiso calc 1 . .
C C5 0.7542(8) 0.3680(4) 0.38847(13) 0.0268(5) Uani d 1 . .
C C6 0.7623(8) 0.2011(4) 0.44200(17) 0.0494(10) Uani d 1 . .
H H6 0.768947 0.056284 0.424427 0.059 Uiso calc 1 . .
C C7 0.7608(8) 0.2452(4) 0.52089(16) 0.0420(8) Uani d 1 . .
H H7 0.768247 0.130184 0.557248 0.050 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0307(4) 0.0221(4) 0.0090(3) 0.000 -0.0030(12) 0.000
Cu2 0.0274(7) 0.0220(6) 0.0119(6) 0.000 -0.005(2) 0.000
O1A 0.038(2) 0.031(2) 0.0097(17) 0.0077(18) 0.0008(19) 0.0004(17)
O1B 0.037(3) 0.016(3) 0.020(3) -0.005(3) -0.002(4) 0.000(3)
O2 0.0657(13) 0.0277(8) 0.0155(8) 0.0000(13) 0.001(2) 0.0047(7)
O3 0.0460(19) 0.0244(16) 0.070(2) 0.000 0.017(4) 0.000
O4 0.0417(18) 0.0358(18) 0.057(2) 0.000 -0.017(4) 0.000
N 0.0398(13) 0.0253(9) 0.0127(9) 0.0015(17) -0.001(2) -0.0010(8)
C1A 0.027(3) 0.0214(14) 0.0188(14) 0.002(4) 0.002(4) -0.0026(11)
C1B 0.027(3) 0.0214(14) 0.0188(14) 0.002(4) 0.002(4) -0.0026(11)
C2 0.0508(16) 0.0221(12) 0.0121(11) 0.002(2) 0.004(3) -0.0001(9)
C3 0.093(3) 0.0178(12) 0.0171(12) -0.006(3) -0.002(3) -0.0025(10)
C4 0.066(2) 0.0218(11) 0.0155(11) 0.000(2) 0.003(3) 0.0031(9)
C5 0.0412(14) 0.0268(12) 0.0123(10) 0.002(2) 0.000(2) -0.0026(9)
C6 0.107(3) 0.0222(13) 0.0189(13) 0.008(3) 0.000(3) -0.0037(10)
C7 0.090(3) 0.0196(11) 0.0167(13) 0.004(2) -0.001(2) 0.0046(10)
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'
Cu Cu 0.3201 1.2651 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1A Cu1 O1A 2_656 . 170.7(2) ?
O1A Cu1 O3 . . 94.66(12) ?
O1A Cu1 O3 2_656 . 94.66(12) ?
O1A Cu1 N 2_656 4_566 90.96(15) ?
O1A Cu1 N 2_656 3_666 88.14(15) ?
O1A Cu1 N . 3_666 90.96(15) ?
O1A Cu1 N . 4_566 88.14(15) ?
N Cu1 O3 3_666 . 95.52(6) ?
N Cu1 O3 4_566 . 95.52(6) ?
N Cu1 N 3_666 4_566 168.96(12) ?
O1B Cu2 O1B 2_756 . 169.8(3) ?
O1B Cu2 O4 . . 95.11(17) ?
O1B Cu2 O4 2_756 . 95.11(17) ?
O1B Cu2 N 2_756 4_566 90.4(2) ?
O1B Cu2 N . 4_566 88.6(2) ?
N Cu2 O4 4_566 . 95.64(7) ?
N Cu2 O4 3_766 . 95.64(7) ?
N Cu2 N 4_566 3_766 168.72(13) ?
C1A O1A Cu1 . . 117.8(5) ?
C1B O1B Cu2 . . 118.2(8) ?
Cu1 O3 H3 . 2_656 127.6(4) ?
Cu1 O3 H3 . . 127.6(4) ?
H3 O3 H3 . 2_656 104.8(8) ?
Cu2 O4 H4 . . 127.8(4) ?
H4 O4 H4 . 2_756 104.4(8) ?
Cu1 N H2A 3_666 . 107.4 ?
Cu1 N H1A 3_666 . 107.4 ?
Cu2 N H1B 3_766 . 107.4 ?
Cu2 N H2B 3_766 . 107.4 ?
H2A N H1A . . 106.9 ?
H1B N H2B . . 106.9 ?
C5 N Cu1 . 3_666 119.9(3) ?
C5 N Cu2 . 3_766 119.8(3) ?
C5 N H2A . . 107.4 ?
C5 N H1A . . 107.4 ?
C5 N H1B . . 107.4 ?
C5 N H2B . . 107.4 ?
O1A C1A O2 . . 124.8(7) ?
O1A C1A C2 . . 118.3(7) ?
O2 C1A C2 . . 116.9(6) ?
O1B C1B C2 . . 117.8(12) ?
O2 C1B O1B . . 122.1(13) ?
O2 C1B C2 . . 119.5(11) ?
C3 C2 C1A . . 119.8(4) ?
C3 C2 C1B . . 122.4(7) ?
C7 C2 C1A . . 120.5(4) ?
C7 C2 C1B . . 117.0(6) ?
C7 C2 C3 . . 118.8(2) ?
C2 C3 H3A . . 119.7 ?
C4 C3 C2 . . 120.6(2) ?
C4 C3 H3A . . 119.7 ?
C3 C4 H4A . . 119.9 ?
C5 C4 C3 . . 120.2(2) ?
C5 C4 H4A . . 119.9 ?
C4 C5 N . . 120.4(2) ?
C4 C5 C6 . . 119.6(2) ?
C6 C5 N . . 120.0(2) ?
C5 C6 H6 . . 120.0 ?
C7 C6 C5 . . 120.1(2) ?
C7 C6 H6 . . 120.0 ?
C2 C7 C6 . . 120.7(2) ?
C2 C7 H7 . . 119.6 ?
C6 C7 H7 . . 119.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1A 2_656 1.975(4) ?
Cu1 O1A . 1.975(4) ?
Cu1 O3 . 2.158(3) ?
Cu1 N 4_566 2.009(4) ?
Cu1 N 3_666 2.009(4) ?
Cu2 O1B . 1.964(6) ?
Cu2 O1B 2_756 1.964(6) ?
Cu2 O4 . 2.137(3) ?
Cu2 N 4_566 1.976(4) ?
Cu2 N 3_766 1.976(4) ?
O1A C1A . 1.262(9) ?
O1B C1B . 1.294(17) ?
O2 C1A . 1.272(9) ?
O2 C1B . 1.251(16) ?
O3 H3 2_656 0.957(3) ?
O3 H3 . 0.957(3) ?
O4 H4 . 0.958(3) ?
O4 H4 2_756 0.958(3) ?
N H2A . 0.9100 ?
N H1A . 0.9100 ?
N H1B . 0.9100 ?
N H2B . 0.9100 ?
N C5 . 1.434(3) ?
C1A C2 . 1.523(9) ?
C1B C2 . 1.506(16) ?
C2 C3 . 1.388(3) ?
C2 C7 . 1.377(3) ?
C3 H3A . 0.9500 ?
C3 C4 . 1.384(3) ?
C4 H4A . 0.9500 ?
C4 C5 . 1.371(3) ?
C5 C6 . 1.386(4) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.382(4) ?
C7 H7 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 O2 1_565 0.957(3) 1.838(6) 2.789(3) 173(2) yes
O4 H4 O2 1_565 0.958(3) 1.876(15) 2.791(3) 159(3) yes
N H1A O2 4_565 0.91 2.26 2.954(3) 133 yes
N H2A O4 3_766 0.91 2.17 3.050(4) 163 yes
N H1B O2 4_565 0.91 2.26 2.954(3) 133 yes
N H2B O3 3_666 0.91 2.20 3.086(4) 163 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu1 O1A C1A O2 . . . . -26.2(8) ?
Cu1 O1A C1A C2 . . . . 156.5(4) ?
Cu1 N C5 C4 3_666 . . . -86.6(6) ?
Cu1 N C5 C6 3_666 . . . 92.6(5) ?
Cu2 O1B C1B O2 . . . . 30.0(12) ?
Cu2 O1B C1B C2 . . . . -159.1(6) ?
Cu2 N C5 C4 3_766 . . . 93.1(5) ?
Cu2 N C5 C6 3_766 . . . -87.7(5) ?
O1A C1A C2 C3 . . . . 9.4(9) ?
O1A C1A C2 C7 . . . . -159.8(5) ?
O1B C1B C2 C3 . . . . -10.2(12) ?
O1B C1B C2 C7 . . . . 154.3(7) ?
O2 C1A C2 C3 . . . . -168.2(5) ?
O2 C1A C2 C7 . . . . 22.7(8) ?
O2 C1B C2 C3 . . . . 161.0(7) ?
O2 C1B C2 C7 . . . . -34.5(11) ?
N C5 C6 C7 . . . . -179.1(5) ?
C1A C2 C3 C4 . . . . -169.7(5) ?
C1A C2 C7 C6 . . . . 168.5(5) ?
C1B C2 C3 C4 . . . . 163.9(6) ?
C1B C2 C7 C6 . . . . -165.9(7) ?
C2 C3 C4 C5 . . . . 1.4(9) ?
C3 C2 C7 C6 . . . . -0.8(8) ?
C3 C4 C5 N . . . . 178.0(5) ?
C3 C4 C5 C6 . . . . -1.3(9) ?
C4 C5 C6 C7 . . . . 0.2(9) ?
C5 C6 C7 C2 . . . . 0.9(9) ?
C7 C2 C3 C4 . . . . -0.3(8) ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.500(3)
2 0.500(3)