#------------------------------------------------------------------------------
#$Date: 2024-02-05 13:08:43 +0100 (Mon, 05 Feb 2024) $
#$Revision: 289694 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022995.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_2022995
loop_
_publ_author_name
'Nogué-Guzmán, Vianca C'
'Burgos-Suazo, Alejandro'
'Rivera-Reyes, Javier O'
'Montes Quiñones, Vasti P'
'Ramis-Aybar, Paola C'
'Burgos-Jiménez, Adriana C'
'González-Nieves, Karilys'
'Piñero-Cruz, Dalice M'
_publ_section_title
;
 New copper carboxyl-ate pyrene dimers: synthesis, crystal structure,
 Hirshfeld surface analysis and electrochemical characterization.
;
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S2056989023010277
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu2 (C17 H9 O2)4 (C3 H7 N O)2]'
_chemical_formula_moiety         'C74 H50 Cu2 N2 O10'
_chemical_formula_sum            'C74 H50 Cu2 N2 O10'
_chemical_formula_weight         1254.24
_chemical_name_systematic
Bis(dimethylformamide)tetrakis(\m-pyrene-1-carboxylato)dicopper(<i>Cu</i>---<i>Cu</i>)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.1160(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.54266(13)
_cell_length_b                   21.8888(2)
_cell_length_c                   12.66517(15)
_cell_measurement_reflns_used    4485
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      0.943
_cell_measurement_theta_min      0.869
_cell_volume                     2877.26(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku SuperNova Hypix6000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15433
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.441
_diffrn_reflns_theta_min         4.039
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5246
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0314
_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/[\s^2^(Fo^2^)+(0.0491P)^2^+0.4863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                4485
_reflns_number_total             5246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ny2001sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2022994--2022995.cif.'
_cod_original_cell_volume        2877.25(6)
_cod_database_code               2022995
_cod_database_fobs_code          2022995
_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   0.844
_shelx_estimated_absorpt_t_max   0.944
_shelx_hkl_file
;
   0   0  -1 0.94301 3.32805   5
   0   0  -1 3.40405 3.86254  16
   0   0  -2 6578.07 132.730   9
   0   0  -2 6608.27 121.317   5
   0   0   2 6334.62 120.608  15
   0   0  -3 4.50841 13.5270   9
   0   0   3 1.38433 8.98627  15
   0   0  -4 9276.62 209.453   9
   0   0   4 9593.85 226.704   1
   0   0  -5 3.54210 13.8657  11
   0   0  -5 12.0727 16.8931   9
   0   0   5 5.24051 18.3483   1
   0   0  -6 11459.9 276.160   9
   0   0   6 11233.1 300.981   1
   0   0   7 8.27194 28.0423   1
   0   0   8 1842.85 63.9453  23
   0   0   8 1896.75 129.829   1
   0   0   8 1924.57 121.491  13
   0   0   9-10.3712 25.6765  13
   0   0   9-10.3118 14.6242  23
   0   0   9 11.9024 31.2546   1
   0   0  10 1164.04 110.474  13
   0   0  11-3.16556 15.4273  34
   0   0  12 281.633 31.9744  34
   0   0  12 380.652 36.6854  29
   0   0  13 12.1728 17.2638  29
   0   0  14 14.6275 13.4979  29
   0   0  15 1.64099 10.2576  29
   0  -1   0 5.26207 3.29795   8
   0   1   1 33845.9 528.003  10
   0  -1  -1 33860.8 525.847  11
   0   1  -1 33252.2 530.899   6
   0  -1  -1 33339.9 534.871   7
   0   1  -1 33383.5 537.297  16
   0  -1  -2 10072.2 184.206  11
   0   1  -2 10443.4 191.391   9
   0  -1  -2 10278.5 187.947   5
   0   1  -2 10222.0 195.259  16
   0  -1   2 10334.0 168.446  15
   0  -1  -3 30.8616 11.6868  11
   0  -1  -3 21.5642 13.9199   9
   0   1  -3 39.5416 15.6286   9
   0   1   3 25.8343 15.6982   1
   0  -1  -3 22.9028 12.6316   5
   0  -1   3 35.9066 8.30577  15
   0   1  -3 21.1751 13.8234  16
   0   1   3 48.4619 12.6467  15
   0  -1  -4 2639.93 85.2372  11
   0  -1  -4 2753.01 95.5431   9
   0   1  -4 2805.09 93.5425   9
   0  -1   4 2669.04 103.575   1
   0   1   4 2925.86 106.878   1
   0   1   4 2765.07 83.7875  15
   0   1   5 5397.43 172.086   1
   0  -1   5 5177.25 169.971   1
   0   1  -5 5381.53 154.779   9
   0  -1  -5 5506.86 158.532   9
   0   1   6 3200.97 141.308   1
   0  -1   6 2962.64 135.807   1
   0  -1  -6 3226.99 126.009   9
   0  -1   7 2643.47 141.951   1
   0   1   7 2986.64 149.016   1
   0   1   7 2857.42 136.547  13
   0   1   8 714.832 38.6868  25
   0   1   8 744.480 82.3728   1
   0  -1   8 591.149 75.1942   1
   0  -1   8 726.260 38.6984  23
   0  -1   8 729.186 37.2224  21
   0   1   8 710.333 38.4569  23
   0  -1   8 654.917 71.2889  13
   0   1   8 659.245 70.9194  13
   0  -1   9-11.8787 25.4685   1
   0   1   9 23.8719 29.5502   1
   0  -1   9 14.2999 12.3418  21
   0   1   9 10.3041 15.4582  25
   0  -1   9-10.3722 24.0202  13
   0   1   9 10.4081 25.7677  13
   0  -1   9-5.15996 14.8085  23
   0   1  10 47.7199 37.6502  13
   0  -1  10-23.6896 29.3244  13
   0   1  10 20.4628 18.2730  25
   0   1  11 80.8707 20.8432  34
   0   1  11 80.8618 21.9057  29
   0   1  12 171.356 26.7895  34
   0  -1  12 222.633 30.8128  29
   0   1  12 167.996 28.1954  29
   0   1  13 41.4974 16.9537  34
   0  -1  13 9.11238 15.5060  29
   0   1  13 15.2046 17.2529  29
   0  -1  14 60.6628 17.6639  29
   0   1  14 53.3416 16.8672  29
   0  -1  15 32.6756 12.0595  29
   0   1  15 30.8706 12.2435  29
   0  -2   0 66036.4 1032.86   8
   0  -2   0 66315.4 1037.12   7
   0  -2  -1 804.426 34.2694   7
   0   2   1 894.682 26.4097  10
   0  -2  -1 877.778 27.7139   8
   0   2   1 917.473 30.3288  13
   0   2  -2 65252.8 1026.10   6
   0  -2  -2 64602.0 1014.94  11
   0   2  -2 64387.9 1038.48  16
   0  -2   3 1514.30 64.8649   1
   0  -2  -3 1312.35 53.7484   5
   0   2  -3 1358.83 55.0833   6
   0   2   3 1471.17 63.2112   1
   0  -2  -3 1287.96 47.6842  11
   0   2  -3 1391.72 59.8885  16
   0   2   4 2696.20 102.625   1
   0  -2   4 2623.23 102.002   1
   0   2  -4 2676.74 91.5185   6
   0  -2  -4 2617.65 95.3269   9
   0   2   4 2580.60 87.6349  15
   0   2  -4 2630.20 95.1984  16
   0  -2  -5 3769.60 128.888   9
   0  -2   5 3681.38 137.444   1
   0   2   5 3573.80 136.070   1
   0   2  -5 3787.07 124.033   6
   0  -2   6 2393.23 120.230   1
   0   2   6 2487.66 123.794   1
   0  -2  -6 2566.40 113.902   9
   0   2   6 2424.35 114.268  13
   0   2   7 8309.10 269.041   1
   0  -2   7 8481.94 270.912   1
   0   2   7 8373.90 256.117  13
   0   2   8 1986.54 123.325  13
   0   2   8 1964.87 67.9433  25
   0   2   8 2089.54 68.7809  19
   0  -2   8 1997.37 66.1179  21
   0  -2   8 1969.25 66.9805  23
   0   2   8 2025.03 134.036   1
   0  -2   8 2083.67 135.035   1
   0   2   9 238.870 52.4794   1
   0  -2   9 261.171 57.1056   1
   0   2   9 308.535 29.4784  25
   0   2   9 318.797 28.7084  19
   0  -2   9 329.096 28.7125  23
   0  -2   9 326.429 27.8280  21
   0  -2   9 207.159 50.6950  13
   0   2   9 334.614 60.8920  13
   0  -2  10 541.823 38.3363  21
   0  -2  10 518.153 38.8691  23
   0   2  10 578.721 41.4635  29
   0  -2  10 436.550 70.5400  13
   0   2  11 443.814 39.7117  29
   0   2  11 428.434 37.4220  34
   0   2  12 23.4431 17.8322  29
   0   2  12 6.45309 15.7258  34
   0  -2  13 144.621 24.1200  29
   0   2  13 150.676 25.7971  29
   0   2  13 127.025 22.2011  34
   0   2  14 17.0410 13.1852  34
   0   2  14 11.9760 14.2203  29
   0  -2  14 4.79546 13.7634  29
   0  -3   0 1.69622 10.9148   7
   0  -3   0 40.6582 11.2296   8
   0   3   1 246.158 16.8184  13
   0   3   1 237.560 14.5895   1
   0  -3  -1 233.028 23.0299   7
   0  -3   1 269.789 15.4575   1
   0   3   1 229.026 14.3539  10
   0  -3  -1 240.541 17.5738   8
   0   3   2 30205.3 505.835  13
   0   3  -2 30142.9 520.158  16
   0  -3  -2 29847.0 517.857   7
   0  -3   2 30286.6 506.215   1
   0   3   2 30222.9 505.860   1
   0   3   2 29972.4 492.797  10
   0  -3  -2 30268.1 491.794   8
   0   3  -3 7854.77 185.345  16
   0   3   3 7768.64 177.074  13
   0   3   3 7709.04 180.062   1
   0  -3   3 7857.92 181.339   1
   0   3  -3 8242.66 173.755   6
   0  -3  -3 7772.46 157.414  11
   0   3  -4 263.018 31.8291  16
   0   3   4 253.574 30.7282  15
   0  -3   4 216.712 31.6707   1
   0   3  -4 323.461 31.2349   6
   0   3   4 252.111 33.2843   1
   0   3   4 258.817 31.1911  13
   0   3  -5-4.73221 16.0435  16
   0   3   5 7.88301 14.2261  15
   0   3   5 26.3175 17.2394   1
   0  -3   5 15.7993 18.4398   1
   0   3   5 23.6313 20.6854  13
   0  -3  -5 18.7229 18.3235   9
   0   3   6 2225.14 110.729  13
   0   3   6 2463.84 122.125   1
   0  -3   6 2347.24 119.438   1
   0  -3  -6 2267.72 109.229   9
   0   3   7 2640.90 131.608  13
   0  -3  -7 2450.37 123.150   9
   0   3   7 2299.21 129.870   1
   0  -3   7 2441.32 134.289   1
   0   3   8 1463.15 57.4478  19
   0  -3   8 1448.33 57.5656  31
   0   3   8 1552.04 59.3742  25
   0   3   8 1497.90 115.314   1
   0  -3   8 1431.34 112.470   1
   0  -3   8 1519.59 57.3727  23
   0  -3   8 1520.54 56.9441  21
   0   3   8 1549.57 110.674  13
   0  -3   9 11.8430 25.3919   1
   0   3   9-11.9094 27.5801   1
   0   3   9 2.77790 14.1780  29
   0   3   9-5.40810 14.0025  25
   0  -3   9-9.87244 13.4914  21
   0   3   9 7.88425 14.5488  19
   0  -3   9-5.22309 15.3342  23
   0   3   9-10.5354 24.3981  13
   0  -3   9-10.3533 25.6318  13
   0   3  10 671.399 44.9805  34
   0  -3  10 559.447 39.0647  21
   0  -3  10 612.031 42.0015  23
   0  -3  10 657.794 85.3113  13
   0   3  10 672.288 86.5325  13
   0   3  10 643.879 43.9762  29
   0   3  11 780.198 50.1266  29
   0   3  11 736.419 48.6002  34
   0  -3  11 800.552 47.1436  21
   0   3  12 829.999 51.3747  29
   0   3  12 841.971 51.0884  34
   0   3  13 2.97351 18.2190  29
   0  -3  13-2.97926 15.6465  29
   0   3  13 11.3845 15.3569  34
   0   3  14 163.767 20.8890  34
   0   3  14 184.874 22.8468  29
   0  -3  14 133.826 20.8965  29
   0  -4   0 1659.91 62.7084   7
   0  -4   0 1756.25 59.5666   8
   0   4   1 73151.7 1124.40  13
   0   4   1 70708.7 1111.82   1
   0  -4   1 70832.3 1113.01   1
   0  -4  -1 72802.8 1156.05   7
   0  -4  -1 71611.1 1132.75   8
   0   4   2 3366.43 91.3677  13
   0   4  -2 3493.73 105.550  16
   0  -4   2 3419.46 89.2691   1
   0  -4  -2 3359.47 104.850   7
   0   4   2 3454.81 88.7849   1
   0   4   2 3409.80 81.6466  10
   0  -4  -2 3497.96 85.6462   8
   0   4   3 15481.5 298.521  13
   0   4  -3 15415.1 313.833  16
   0   4   3 15124.1 298.142   1
   0  -4   3 14983.8 299.077   1
   0   4  -4 3657.62 126.375  16
   0   4   4 3654.11 118.931  13
   0   4   4 3372.73 117.010  15
   0  -4   4 3645.06 122.480   1
   0   4   4 3593.48 120.985   1
   0   4  -4 3731.59 113.874   6
   0  -4  -4 3494.26 116.607   5
   0   4  -5 893.027 63.2174  16
   0   4   5 860.042 59.4558  15
   0   4   5 870.719 61.3282  13
   0   4   5 875.715 63.8552   1
   0  -4   5 836.175 63.2074   1
   0  -4  -5 886.168 63.2612   9
   0   4   6 3137.94 132.870  13
   0  -4   6 3114.20 138.944   1
   0   4   6 3029.11 137.514   1
   0  -4  -6 3005.47 130.579   9
   0   4   7 7027.02 229.684  13
   0  -4  -7 6929.07 226.479   9
   0   4   7 6165.68 227.757   1
   0  -4   7 6739.20 235.181   1
   0   4   8 60.2779 35.1768   1
   0  -4   8-10.0101 24.7861   1
   0  -4   8 45.4827 14.1933  21
   0   4   8 51.7476 14.2708  19
   0  -4   8 40.9235 15.6755  18
   0  -4   8 23.2056 15.2063  31
   0   4   8 12.0724 13.8653  29
   0   4   8 45.3160 16.7068  25
   0  -4   8 6.73005 12.1124  23
   0   4   8 36.0940 24.9803  13
   0   4   9 1882.57 72.0933  29
   0  -4   9 1711.76 134.011   1
   0  -4   9 1841.92 67.8110  21
   0  -4   9 1873.21 69.9359  23
   0  -4   9 1561.56 121.909  13
   0   4   9 1699.18 127.757  13
   0   4  10 777.136 48.6303  34
   0  -4  10 829.688 46.4357  21
   0  -4  10 632.826 43.2867  23
   0   4  10 613.529 83.6861  13
   0  -4  10 687.033 86.6313  13
   0   4  10 832.719 50.0228  29
   0   4  11 2073.49 82.6880  29
   0  -4  11 1876.88 74.6960  21
   0  -4  11 2163.64 81.8288  23
   0   4  11 2106.13 83.5841  34
   0   4  12 3.30282 18.7362  29
   0   4  12 16.3808 17.2065  34
   0  -4  13 122.935 23.8121  29
   0   4  13 78.7305 20.7957  29
   0   4  13 116.568 22.0357  34
   0   4  14 2.14666 12.6054  34
   0   4  14 15.8569 13.4489  29
   0  -4  14 13.6410 13.4977  29
   0  -5   0 11.6170 17.9752   7
   0  -5   0-4.95605 15.7907   8
   0   5   1 62097.2 982.390  13
   0  -5  -1 61268.8 1023.08   7
   0  -5  -1 61975.5 998.859   8
   0   5   2 21.9118 10.8454   1
   0  -5  -2 14.3385 11.2020   8
   0  -5  -2 14.3334 18.5590   7
   0   5   2 26.6993 9.91893  10
   0   5   2 30.3923 13.0313  13
   0   5   3 276.669 28.1443  13
   0  -5   3 298.526 28.7457   1
   0   5   3 322.069 29.9955   1
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   1   0   8 10.5576 24.4496   1
   1   0   9 4927.58 128.222  19
   1   0   9 5050.21 129.804  23
   1   0   9 4759.82 233.011   1
   1   0   9 5318.81 229.273  13
   1   0  10 14.7434 15.2696  19
   1   0  10 13.9757 32.3655   1
   1   0  10-12.2648 30.3642  13
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   1  -1  -4 34411.4 591.168   9
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   1   1  -3 123347. 1928.43   9
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  -1   1   3 121738. 1963.19   1
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   1   1  -3 121119. 1945.17  16
   1  -1  -3 123702. 1923.25  16
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   1   1  -2 54118.7 847.459   9
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   1   1   8-10.5790 27.7839   1
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   1   1   9 1426.62 124.201   1
   1  -1   9 1311.42 121.967   1
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   1   1   9 1341.99 59.5994  23
   1   1   9 1363.38 59.7220  19
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   1  -2   9 964.999 50.4793  23
   1  -2   9 950.149 101.188   1
   1   2   9 732.720 92.7149   1
   1   2  10 1980.66 76.2562  19
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   1   2  10 1977.65 146.963  13
   1   2  10 1918.87 77.9872  29
   1   2  10 1899.52 152.436   1
   1  -2  10 1846.29 151.051   1
   1  -2  10 1772.05 73.8603  23
   1   2  11 493.800 41.8368  29
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   1   2  12 50.0382 20.8640  29
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   1   3   6 21.3638 19.7159   1
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   1   3   7 3176.53 160.341   1
   1  -3   7 3245.17 86.7264  18
   1   3   7 3272.55 89.0781  19
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   1   3   7 3349.02 153.999  13
   1  -3   7 3344.05 88.4165  23
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   1   3   8 1042.28 49.0502  19
   1   3   8 1083.93 93.7777  13
   1   3   8 1007.53 96.8521   1
   1  -3   8 1138.52 101.452   1
   1   3   8 967.269 49.2467  29
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   1  -3   9 11970.9 387.735   1
   1   3   9 12003.2 390.129   1
   1  -3  10 27.6041 34.2018   1
   1   3  10 125.137 47.1581   1
   1   3  10 124.253 25.4813  29
   1   3  10 90.4146 21.7105  19
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   1   3  10 109.637 45.2626  13
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   1   3  11 1810.34 76.5715  29
   1  -3  11 1686.64 73.0998  23
   1   3  11 1901.43 78.7814  34
   1   3  12 129.377 24.5741  29
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   1   3  12 168.637 25.4927  34
   1   3  13 100.750 22.4302  29
   1  -3  13 72.7872 19.1798  29
   1   3  13 79.9374 18.2593  34
   1   3  14 290.071 25.8114  29
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   3   1   7 36.3674 14.5505  19
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   3   1   8 4299.96 219.222   1
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   3   1   8 4493.55 120.637  19
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   3   1   8 4233.02 114.511  23
   3  -1   8 4024.72 113.906  23
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   3  -1   9-3.09543 15.7986  19
   3   1   9 21.9646 17.1520  19
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   3   1   9 13.8709 32.1225   1
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   3   1  11 29.2032 18.4099  19
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   3   1  13 56.6161 15.5057  29
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   3   2   7 3082.73 92.0981  29
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   3   2   8 24.6605 34.1339   1
   3   2   8 25.5543 14.5022  19
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   3   2   8 51.0120 18.8997  29
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   3   2   9 3365.78 205.848   1
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   3   2  12 58.3364 19.6455  29
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   3  -3   6 1818.57 61.9026  19
   3   3   6 1759.35 61.4676  19
   3   3   6 1794.57 62.4425  29
   3  -3   6 1755.51 59.3443  23
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   3   3   7 244.880 26.4001  19
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   3   3   8 2369.84 158.967   1
   3   3   8 2315.94 82.6220  19
   3  -3   8 2344.34 81.4948  19
   3   3   8 2352.06 82.9425  29
   3  -3   8 2140.73 77.8961  23
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   3   3   9-9.68781 15.4820  29
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   3  -3   9 6.01408 17.2597  23
   3   3   9-13.8002 29.5881   1
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   3   3  10 1875.09 79.2222  19
   3  -3  10 2048.96 79.5862  19
   3   3  10 2174.10 83.7702  29
   3   3  11-13.0167 17.7881  19
   3  -3  11 12.2598 17.3861  19
   3   3  11 3.30440 16.6152  29
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 -11  -4   0 92.1088 19.7373  33
 -11   4  -1 245.184 24.3241  33
 -11  -4  -1 215.976 24.8269  33
 -11  -4  -2 30.3502 13.0929  33
 -11  -4  -3 222.628 22.5454  33
 -11  -4  -4 328.154 22.6660  20
 -11  -4  -4 310.109 24.2708  33
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 -11   5   8 44.0913 12.2582   3
 -11  -5   8 42.2259 12.3870  22
 -11  -5   7 105.060 18.4200  30
 -11   5   7 62.6430 13.9785   3
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 -11  -5   4 1130.52 50.7761  22
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 -11  -5   2 162.970 22.9290  22
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 -11  -6   6 36.1608 13.3085  22
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 -11  -6   3 36.5052 13.9852  22
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 -11  -7   0 32.0255 14.5850  22
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 -11  -8   6 129.961 18.2830  22
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 -11  -9   4 150.300 20.5103  22
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 -11  -9  -1 137.440 18.4433  22
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 -11  -9  -3 481.968 26.2425  20
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 -11 -10   6 99.7386 15.5946  22
 -11 -10   6 101.649 15.5286  30
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 -11 -10   5 389.931 27.0743  22
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 -11 -10   0 13.4022 11.9733  22
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 -11 -10  -1 111.954 16.3379  22
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 -11 -11   6 432.237 25.4526  30
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 -11 -12   4 18.9306 10.6999  22
 -11 -12   4 19.4137 9.69840  26
 -11 -12   3 984.489 39.9309  22
 -11 -12   2 70.8906 13.4256  22
 -11 -12   1 739.510 33.8910  22
 -11 -12   0 9.17229 8.27215  35
 -11 -12   0 12.1203 9.37841  22
 -11 -13   2 519.293 26.6262  22
 -12   0   7-1.55431 9.81065   3
 -12   0   6 361.149 24.9466   3
 -12   0   5-1.91705 12.2160   3
 -12   0   4 338.371 26.5827  33
 -12   0   3 2.17344 12.4750  33
 -12   0   2 43.3441 13.9553  33
 -12   0   1 8.43753 12.3863  33
 -12   0   0 3.99177 10.4822  33
 -12   0  -1 3.65033 10.1040  33
 -12   0  -2 1.59864 9.17579  33
 -12  -1   7 340.009 23.0950   3
 -12   1   7 270.648 21.1698   3
 -12  -1   6 13.9081 10.9743   3
 -12   1   6 7.01977 10.1905   3
 -12  -1   5 529.956 30.9699   3
 -12   1   5 546.417 31.7301   3
 -12  -1   4 12.7203 10.8221  33
 -12   1   3 822.164 40.7633  33
 -12  -1   3 775.758 40.0164  33
 -12   1   2 25.5503 13.0521  33
 -12  -1   2 28.1558 13.9368  33
 -12   1   1 33.0640 12.4110  33
 -12  -1   1 33.7490 13.5768  33
 -12   1   0 46.7586 13.3499  33
 -12  -1   0 76.1448 15.1152  33
 -12   1  -1 60.4329 13.5185  33
 -12  -1  -1 88.2910 15.6485  33
 -12   1  -2 35.5944 11.4275  33
 -12  -1  -2 37.2081 11.0733  33
 -12  -2   7 29.5559 11.0565   3
 -12   2   7 15.0795 9.43154   3
 -12  -2   6 429.763 27.0535   3
 -12   2   6 400.384 26.1655   3
 -12  -2   5 3.67582 11.2610   3
 -12   2   5-3.74739 10.5014   3
 -12  -2   4 678.677 36.3159  33
 -12   2   3 12.4366 12.1707  33
 -12  -2   3-6.39324 11.6490  33
 -12   2   2 164.498 20.0542  33
 -12  -2   2 183.370 21.2795  33
 -12   2   1 75.6474 15.0355  33
 -12  -2   1 78.9680 15.4792  33
 -12   2   0-3.74054 9.95784  33
 -12  -2   0-1.97478 10.7947  33
 -12   2  -1 89.8751 14.2271  33
 -12  -2  -1 92.4833 15.2876  33
 -12  -2  -2 6.38622 9.16429  33
 -12   3   7 199.258 17.6046   3
 -12  -3   6 11.1953 10.8436   3
 -12   3   6-1.64561 9.55464   3
 -12  -3   6 1.60089 9.29501  30
 -12  -3   5 480.016 28.7893   3
 -12   3   5 432.385 28.1372   3
 -12   3   3 537.112 32.5153  33
 -12  -3   3 535.410 32.8889  33
 -12   3   2 132.635 18.5770  33
 -12  -3   2 132.351 19.0055  33
 -12   3   1 30.1018 11.7686  33
 -12  -3   1 28.2662 12.1238  33
 -12   3   0 383.212 25.9613  33
 -12  -3   0 363.755 26.6305  33
 -12   3  -1 42.6108 11.4067  33
 -12  -3  -1 35.1002 12.2074  33
 -12  -3  -2 148.024 16.1275  33
 -12  -4   6 362.486 24.1495  30
 -12   4   6 316.129 22.3414   3
 -12  -4   5 114.388 15.6956   3
 -12   4   5 125.184 16.1065   3
 -12  -4   5 97.4002 15.1275  30
 -12  -4   4 216.231 20.7370  30
 -12  -4   4 248.294 21.6408   3
 -12   4   4 256.901 22.2592   3
 -12   4   3 106.212 15.9036  33
 -12  -4   3 155.440 18.9640  33
 -12  -4   2 197.276 21.0797  33
 -12  -4   1 82.7224 14.5400  33
 -12  -4   0 23.6770 12.2505  33
 -12  -4  -1 403.140 25.7861  33
 -12  -5   6 197.681 18.5755  30
 -12   5   5 15.4779 10.1412   3
 -12  -5   5 16.8228 11.0219  30
 -12   5   4 99.2503 15.1958   3
 -12  -5   4 104.816 16.3997  30
 -12  -5   3 36.7590 12.5811  33
 -12  -5   3 47.3030 12.5685  30
 -12  -5   2 744.409 36.2230  33
 -12  -5   1-1.79745 10.4362  33
 -12  -5   0 549.895 30.0359  33
 -12  -5  -1 30.8484 10.2926  33
 -12  -6   6 10.4026 8.62978  30
 -12  -6   5 238.533 20.6399  30
 -12  -6   5 226.056 18.9191  22
 -12  -6   4 51.0013 13.2477  30
 -12  -6   4 48.5825 12.8172  22
 -12  -6   3 526.948 28.8059  22
 -12  -6   2 4.86004 9.92625  22
 -12  -6   1 837.991 36.0117  22
 -12  -6   0-2.93134 9.60044  22
 -12  -7   5-4.59826 9.19792  30
 -12  -7   4 356.327 24.2739  30
 -12  -7   4 368.220 23.5726  22
 -12  -7   3 26.5753 10.3385  22
 -12  -7   2 845.926 36.0718  22
 -12  -7   1 63.5206 12.4560  22
 -12  -8   4 4.25894 8.42787  22
 -12  -8   4-7.54987 9.53080  30
 -12  -8   3 288.968 21.0721  22
 -12  -8   2 1.47301 10.1522  22
   0   0   0    0.00    0.00   0
TITL DPC_AB01_auto in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  10.542660  21.888762  12.665170  90.0000 100.1160  90.0000
ZERR    2.00   0.000127   0.000246   0.000146   0.0000   0.0011   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O Cu
UNIT 148.00 100.00 4.00 16.00 2.00
REM  CrysAlisPro recorded range (K): Min=299.8; max=299.8; aver:299.8
TEMP 27
SIZE 0.04 0.08 0.12
TREF
HKLF 4
END
;
_shelx_hkl_checksum              34616
_shelx_res_file
;
TITL
    dpc_ab01_auto.res
    created by SHELXL-2018/3 at 15:17:43 on 14-Aug-2023
CELL 1.54184 10.54266 21.888762 12.66517 90 100.116 90
ZERR 2 0.000127 0.000246 0.000146 0 0.0011 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cu N O
UNIT 148 100 4 4 20
SADI N1 C37A N1 C37B
L.S. 40
PLAN  5 0 0
SIZE 0.04 0.08 0.12
TEMP 27
CONF
MORE -1
BOND $H
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%./dpc_ab01_auto.hkl">
REM </olex2.extras>
WGHT    0.049100    0.486300
FVAR       1.53021   0.45133   0.64643
CU1   3    0.100292    0.463388    0.018833    11.00000    0.03029    0.02935 =
         0.04509    0.00401    0.00818    0.00122
O1    5   -0.045144    0.552859   -0.155844    11.00000    0.04715    0.05086 =
         0.05369    0.01297    0.01897    0.00761
O2    5    0.126901    0.491685   -0.122412    11.00000    0.05612    0.05510 =
         0.05401    0.01448    0.02309    0.01641
O3    5    0.034770    0.594782    0.047658    11.00000    0.03567    0.04125 =
         0.08182   -0.00965   -0.00421    0.00012
O4    5    0.203824    0.533170    0.080695    11.00000    0.03573    0.03425 =
         0.07756    0.00071    0.00034   -0.00378
O5    5    0.245883    0.391805    0.041720    11.00000    0.03881    0.03936 =
         0.06925    0.00554    0.00685    0.00709
N1    4    0.284264    0.291328    0.020715    11.00000    0.06631    0.04165 =
         0.14614    0.00518    0.00739    0.01610
C1    1    0.056775    0.530580   -0.178166    11.00000    0.04339    0.03613 =
         0.04541   -0.00097    0.01054   -0.00599
C2    1    0.094637    0.550339   -0.281242    11.00000    0.04562    0.04302 =
         0.04253    0.00249    0.01040   -0.00199
C3    1   -0.003828    0.558197   -0.368680    11.00000    0.04045    0.07124 =
         0.05308    0.00574    0.00732   -0.00388
AFIX  43
H3    2   -0.089016    0.555364   -0.358896    11.00000   -1.20000
AFIX   0
C4    1    0.021961    0.570054   -0.469223    11.00000    0.04819    0.08395 =
         0.04694    0.00997   -0.00190   -0.00214
AFIX  43
H4    2   -0.045814    0.575850   -0.526110    11.00000   -1.20000
AFIX   0
C5    1    0.148373    0.573506   -0.487048    11.00000    0.05430    0.05743 =
         0.04260    0.00728    0.00719   -0.00412
C6    1    0.250111    0.569517   -0.397860    11.00000    0.04560    0.03832 =
         0.04487    0.00331    0.01112   -0.00256
C7    1    0.223694    0.558780   -0.293027    11.00000    0.04285    0.03690 =
         0.04227    0.00233    0.00844   -0.00264
C8    1    0.330371    0.559439   -0.205048    11.00000    0.05151    0.05138 =
         0.04351    0.00389    0.00511   -0.00462
AFIX  43
H8    2    0.314692    0.554463   -0.135557    11.00000   -1.20000
AFIX   0
C9    1    0.452624    0.567092   -0.220758    11.00000    0.04675    0.05888 =
         0.05795    0.00661   -0.00228   -0.00588
AFIX  43
H9    2    0.519035    0.567719   -0.161763    11.00000   -1.20000
AFIX   0
C10   1    0.482729    0.574273   -0.325929    11.00000    0.04460    0.05043 =
         0.06808    0.00831    0.01199   -0.00261
C11   1    0.380339    0.575422   -0.414063    11.00000    0.05004    0.03985 =
         0.05621    0.00729    0.01728   -0.00039
C12   1    0.405838    0.581608   -0.519836    11.00000    0.06242    0.05867 =
         0.06157    0.01468    0.02645    0.00206
C13   1    0.534433    0.587089   -0.533221    11.00000    0.07172    0.09093 =
         0.08999    0.02774    0.04487    0.00769
AFIX  43
H13   2    0.553111    0.591080   -0.601975    11.00000   -1.20000
AFIX   0
C14   1    0.632865    0.586690   -0.447389    11.00000    0.05345    0.10771 =
         0.11227    0.03133    0.03614    0.00504
AFIX  43
H14   2    0.717268    0.590893   -0.458614    11.00000   -1.20000
AFIX   0
C15   1    0.609204    0.580145   -0.344087    11.00000    0.04398    0.08242 =
         0.09474    0.01796    0.01380   -0.00092
AFIX  43
H15   2    0.677486    0.579644   -0.286562    11.00000   -1.20000
AFIX   0
C16   1    0.300784    0.581889   -0.607185    11.00000    0.08918    0.07997 =
         0.04931    0.01657    0.02381   -0.00059
AFIX  43
H16   2    0.317731    0.583965   -0.676722    11.00000   -1.20000
AFIX   0
C17   1    0.180081    0.579299   -0.592737    11.00000    0.07337    0.07840 =
         0.04193    0.01330    0.00740   -0.00358
AFIX  43
H17   2    0.114073    0.581250   -0.651932    11.00000   -1.20000
AFIX   0
C18   1    0.152372    0.584937    0.079428    11.00000    0.03411    0.03932 =
         0.04326    0.00262    0.00578   -0.00302
C19   1    0.232788    0.639652    0.119928    11.00000    0.03983    0.03527 =
         0.04684   -0.00051    0.00576   -0.00331
C20   1    0.166320    0.692721    0.137236    11.00000    0.03998    0.04841 =
         0.08343   -0.00940    0.00024    0.00295
AFIX  43
H20   2    0.077020    0.693114    0.118151    11.00000   -1.20000
AFIX   0
C21   1    0.227555    0.744389    0.181335    11.00000    0.05351    0.04126 =
         0.10474   -0.01736    0.00519    0.00719
AFIX  43
H21   2    0.179776    0.779236    0.189580    11.00000   -1.20000
AFIX   0
C22   1    0.360794    0.745032    0.213855    11.00000    0.05251    0.03921 =
         0.07665   -0.01019    0.00600   -0.00289
C23   1    0.431902    0.692210    0.195764    11.00000    0.04209    0.03582 =
         0.05554   -0.00168    0.00776   -0.00508
C24   1    0.369312    0.639222    0.145455    11.00000    0.03869    0.03435 =
         0.04329   -0.00038    0.00864   -0.00397
C25   1    0.449320    0.589148    0.124363    11.00000    0.04184    0.03937 =
         0.05901   -0.00895    0.01266   -0.00620
AFIX  43
H25   2    0.411076    0.554935    0.088547    11.00000   -1.20000
AFIX   0
C26   1    0.578682    0.590433    0.155180    11.00000    0.04285    0.04164 =
         0.07645   -0.00919    0.01628   -0.00157
AFIX  43
H26   2    0.627295    0.557535    0.138365    11.00000   -1.20000
AFIX   0
C27   1    0.642336    0.640624    0.212500    11.00000    0.04033    0.04639 =
         0.08397   -0.00686    0.00523   -0.00544
C28   1    0.568312    0.692027    0.231454    11.00000    0.04398    0.03931 =
         0.07717   -0.00627    0.00208   -0.00708
C30   1    0.553601    0.795236    0.304137    11.00000    0.07036    0.04721 =
         0.14638   -0.03709   -0.00747   -0.00850
PART 1
AFIX  43
H30   2    0.592741    0.828210    0.343260    31.00000   -1.20000
AFIX  43
PART 2
H30A  2    0.593911    0.829460    0.338355   -31.00000   -1.20000
AFIX   0
PART 0
C31   1    0.427741    0.796889    0.266768    11.00000    0.07023    0.03911 =
         0.12210   -0.02433    0.00273   -0.00082
AFIX  43
H31   2    0.381905    0.832360    0.275001    11.00000   -1.20000
AFIX   0
C35   1    0.211827    0.340489    0.013227    11.00000    0.04623    0.04597 =
         0.12468    0.00421   -0.00345    0.00834
AFIX  43
H35   2    0.125485    0.335492   -0.017035    11.00000   -1.20000
AFIX   0
C36   1    0.418446    0.294513    0.063429    11.00000    0.07191    0.08258 =
         0.11794    0.01996    0.00905    0.04148
AFIX 137
H36A  2    0.433205    0.280956    0.136652    11.00000   -1.50000
H36B  2    0.447514    0.335928    0.060275    11.00000   -1.50000
H36C  2    0.465031    0.268801    0.022143    11.00000   -1.50000
AFIX   0
PART 1
C29A  1    0.625030    0.747075    0.286564    31.00000    0.04827    0.03908 =
         0.14297   -0.02467   -0.01785   -0.01019
C32A  1    0.756899    0.737552    0.340873    31.00000    0.05620    0.06463 =
         0.14644   -0.02707   -0.02071   -0.01334
AFIX  43
H32A  2    0.795517    0.767020    0.388907    31.00000   -1.20000
AFIX   0
C33A  1    0.827334    0.685917    0.323515    31.00000    0.04379    0.07330 =
         0.18622   -0.00769   -0.02577   -0.00691
AFIX  43
H33A  2    0.914060    0.683192    0.354053    31.00000   -1.20000
AFIX   0
C34A  1    0.768904    0.638938    0.261300    31.00000    0.04173    0.04905 =
         0.13882   -0.00865    0.01209   -0.00180
AFIX  43
H34A  2    0.817416    0.604509    0.251930    31.00000   -1.20000
AFIX   0
C37A  1    0.225421    0.229699    0.014460    21.00000    0.13747    0.03785 =
         0.17397    0.01062    0.00562    0.00093
AFIX 137
H37A  2    0.133542    0.233293   -0.005127    21.00000   -1.50000
H37B  2    0.246498    0.209958    0.082987    21.00000   -1.50000
H37C  2    0.258081    0.205900   -0.038534    21.00000   -1.50000
AFIX   0
PART 2
C29B  1    0.636436    0.736072    0.291550   -31.00000    0.05860    0.03629 =
         0.11816   -0.01132    0.00491    0.01755
C32B  1    0.771416    0.745912    0.294339   -31.00000    0.04960    0.07333 =
         0.12226   -0.03366    0.00655   -0.02669
AFIX  43
H32B  2    0.808613    0.784346    0.306880   -31.00000   -1.20000
AFIX   0
C33B  1    0.840177    0.697371    0.278111   -31.00000    0.04277    0.07945 =
         0.12369   -0.03994    0.00865   -0.02219
AFIX  43
H33B  2    0.929280    0.699307    0.298159   -31.00000   -1.20000
AFIX   0
C34B  1    0.785675    0.643584    0.232523   -31.00000    0.02504    0.08814 =
         0.09938   -0.03977    0.01269   -0.01147
AFIX  43
H34B  2    0.835839    0.611319    0.215515   -31.00000   -1.20000
AFIX   0
C37B  1    0.238405    0.235373   -0.042803   -21.00000    0.13262    0.05049 =
         0.23865   -0.01069    0.05111    0.00945
AFIX 137
H37D  2    0.208109    0.205937    0.003176   -21.00000   -1.50000
H37E  2    0.308233    0.218162   -0.072421   -21.00000   -1.50000
H37F  2    0.169484    0.246163   -0.099867   -21.00000   -1.50000
AFIX   0
HKLF 4
REM
REM wR2 = 0.0909, GooF = S = 1.071, Restrained GooF = 1.071 for all data
REM R1 = 0.0314 for 4485 Fo > 4sig(Fo) and 0.0374 for all 5246 data
REM 447 parameters refined using 1 restraints
END
WGHT      0.0491      0.4863
REM Highest difference peak  0.202,  deepest hole -0.282,  1-sigma level  0.039
Q1    1   0.0621  0.4906 -0.1569  11.00000  0.05    0.20
Q2    1   0.3158  0.5694 -0.4115  11.00000  0.05    0.19
Q3    1   0.2946  0.6371  0.1352  11.00000  0.05    0.18
Q4    1   0.1979  0.6155  0.1036  11.00000  0.05    0.17
Q5    1   0.2407  0.7417  0.1174  11.00000  0.05    0.17
;
_shelx_res_checksum              81884
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_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 0.10029(2) 0.46339(2) 0.01883(2) 0.03473(9) Uani d 1 . .
O O1 -0.04514(13) 0.55286(6) -0.15584(11) 0.0493(3) Uani d 1 . .
O O2 0.12690(14) 0.49169(7) -0.12241(11) 0.0535(4) Uani d 1 . .
O O3 0.03477(13) 0.59478(6) 0.04766(13) 0.0547(4) Uani d 1 . .
O O4 0.20382(12) 0.53317(6) 0.08069(12) 0.0503(3) Uani d 1 . .
O O5 0.24588(12) 0.39180(6) 0.04172(11) 0.0495(3) Uani d 1 . .
N N1 0.2843(2) 0.29133(9) 0.0207(2) 0.0861(7) Uani d 1 . .
C C1 0.05677(18) 0.53058(8) -0.17817(15) 0.0413(4) Uani d 1 . .
C C2 0.09464(19) 0.55034(9) -0.28124(15) 0.0434(4) Uani d 1 . .
C C3 -0.0038(2) 0.55820(11) -0.36868(17) 0.0550(5) Uani d 1 . .
H H3 -0.089016 0.555364 -0.358896 0.066 Uiso calc 1 . .
C C4 0.0220(2) 0.57005(12) -0.46922(17) 0.0609(6) Uani d 1 . .
H H4 -0.045814 0.575850 -0.526110 0.073 Uiso calc 1 . .
C C5 0.1484(2) 0.57351(10) -0.48705(16) 0.0516(5) Uani d 1 . .
C C6 0.25011(19) 0.56952(8) -0.39786(15) 0.0425(4) Uani d 1 . .
C C7 0.22369(18) 0.55878(8) -0.29303(14) 0.0406(4) Uani d 1 . .
C C8 0.3304(2) 0.55944(10) -0.20505(16) 0.0492(5) Uani d 1 . .
H H8 0.314692 0.554463 -0.135557 0.059 Uiso calc 1 . .
C C9 0.4526(2) 0.56709(10) -0.22076(18) 0.0559(5) Uani d 1 . .
H H9 0.519035 0.567719 -0.161763 0.067 Uiso calc 1 . .
C C10 0.4827(2) 0.57427(10) -0.32593(18) 0.0541(5) Uani d 1 . .
C C11 0.3803(2) 0.57542(9) -0.41406(16) 0.0477(5) Uani d 1 . .
C C12 0.4058(2) 0.58161(11) -0.51984(18) 0.0590(6) Uani d 1 . .
C C13 0.5344(3) 0.58709(14) -0.5332(2) 0.0805(8) Uani d 1 . .
H H13 0.553111 0.591080 -0.601975 0.097 Uiso calc 1 . .
C C14 0.6329(3) 0.58669(16) -0.4474(3) 0.0885(9) Uani d 1 . .
H H14 0.717268 0.590893 -0.458614 0.106 Uiso calc 1 . .
C C15 0.6092(2) 0.58014(13) -0.3441(2) 0.0735(7) Uani d 1 . .
H H15 0.677486 0.579644 -0.286562 0.088 Uiso calc 1 . .
C C16 0.3008(3) 0.58189(13) -0.60718(19) 0.0714(7) Uani d 1 . .
H H16 0.317731 0.583965 -0.676722 0.086 Uiso calc 1 . .
C C17 0.1801(3) 0.57930(12) -0.59274(17) 0.0649(6) Uani d 1 . .
H H17 0.114073 0.581250 -0.651932 0.078 Uiso calc 1 . .
C C18 0.15237(17) 0.58494(8) 0.07943(14) 0.0390(4) Uani d 1 . .
C C19 0.23279(18) 0.63965(8) 0.11993(14) 0.0409(4) Uani d 1 . .
C C20 0.1663(2) 0.69272(10) 0.1372(2) 0.0586(5) Uani d 1 . .
H H20 0.077020 0.693114 0.118151 0.070 Uiso calc 1 . .
C C21 0.2276(2) 0.74439(10) 0.1813(2) 0.0676(6) Uani d 1 . .
H H21 0.179776 0.779236 0.189580 0.081 Uiso calc 1 . .
C C22 0.3608(2) 0.74503(10) 0.21386(19) 0.0568(5) Uani d 1 . .
C C23 0.43190(18) 0.69221(8) 0.19576(16) 0.0446(4) Uani d 1 . .
C C24 0.36931(17) 0.63922(8) 0.14546(14) 0.0386(4) Uani d 1 . .
C C25 0.44932(18) 0.58915(9) 0.12436(16) 0.0463(4) Uani d 1 . .
H H25 0.411076 0.554935 0.088547 0.056 Uiso calc 1 . .
C C26 0.5787(2) 0.59043(10) 0.15518(18) 0.0529(5) Uani d 1 . .
H H26 0.627295 0.557535 0.138365 0.064 Uiso calc 1 . .
C C27 0.6423(2) 0.64062(10) 0.2125(2) 0.0576(5) Uani d 1 . .
C C28 0.5683(2) 0.69203(9) 0.23145(19) 0.0545(5) Uani d 1 . .
C C30 0.5536(3) 0.79524(12) 0.3041(3) 0.0912(10) Uani d 1 . .
H H30 0.592741 0.828210 0.343260 0.109 Uiso calc 0.65(3) A 1
H H30A 0.593911 0.829460 0.338355 0.109 Uiso calc 0.35(3) A 2
C C31 0.4277(3) 0.79689(11) 0.2668(3) 0.0789(8) Uani d 1 . .
H H31 0.381905 0.832360 0.275001 0.095 Uiso calc 1 . .
C C35 0.2118(2) 0.34049(11) 0.0132(2) 0.0745(7) Uani d 1 . .
H H35 0.125485 0.335492 -0.017035 0.089 Uiso calc 1 . .
C C36 0.4184(3) 0.29451(15) 0.0634(3) 0.0917(9) Uani d 1 . .
H H36A 0.433205 0.280956 0.136652 0.138 Uiso calc 1 . .
H H36B 0.447514 0.335928 0.060275 0.138 Uiso calc 1 . .
H H36C 0.465031 0.268801 0.022143 0.138 Uiso calc 1 . .
C C29A 0.6250(15) 0.7471(9) 0.2866(17) 0.081(4) Uani d 0.65(3) A 1
C C32A 0.7569(13) 0.7376(6) 0.3409(17) 0.094(4) Uani d 0.65(3) A 1
H H32A 0.795517 0.767020 0.388907 0.112 Uiso calc 0.65(3) A 1
C C33A 0.8273(12) 0.6859(6) 0.3235(18) 0.107(4) Uani d 0.65(3) A 1
H H33A 0.914060 0.683192 0.354053 0.128 Uiso calc 0.65(3) A 1
C C34A 0.7689(13) 0.6389(5) 0.2613(15) 0.077(4) Uani d 0.65(3) A 1
H H34A 0.817416 0.604509 0.251930 0.092 Uiso calc 0.65(3) A 1
C C37A 0.225(3) 0.2297(6) 0.014(3) 0.119(6) Uani d 0.45(5) B 1
H H37A 0.133542 0.233293 -0.005127 0.179 Uiso calc 0.45(5) B 1
H H37B 0.246498 0.209958 0.082987 0.179 Uiso calc 0.45(5) B 1
H H37C 0.258081 0.205900 -0.038534 0.179 Uiso calc 0.45(5) B 1
C C29B 0.636(3) 0.7361(17) 0.292(3) 0.072(5) Uani d 0.35(3) A 2
C C32B 0.771(2) 0.7459(12) 0.294(2) 0.083(5) Uani d 0.35(3) A 2
H H32B 0.808613 0.784346 0.306880 0.099 Uiso calc 0.35(3) A 2
C C33B 0.8402(19) 0.6974(11) 0.278(2) 0.083(5) Uani d 0.35(3) A 2
H H33B 0.929280 0.699307 0.298159 0.099 Uiso calc 0.35(3) A 2
C C34B 0.786(2) 0.6436(12) 0.233(2) 0.071(5) Uani d 0.35(3) A 2
H H34B 0.835839 0.611319 0.215515 0.085 Uiso calc 0.35(3) A 2
C C37B 0.2384(17) 0.2354(9) -0.043(3) 0.138(7) Uani d 0.55(5) B 2
H H37D 0.208109 0.205937 0.003176 0.208 Uiso calc 0.55(5) B 2
H H37E 0.308233 0.218162 -0.072421 0.208 Uiso calc 0.55(5) B 2
H H37F 0.169484 0.246163 -0.099867 0.208 Uiso calc 0.55(5) B 2
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 0.03029(14) 0.02935(14) 0.04509(16) 0.00122(10) 0.00818(10) 0.00401(10)
O1 0.0472(8) 0.0509(8) 0.0537(8) 0.0076(6) 0.0190(6) 0.0130(6)
O2 0.0561(8) 0.0551(8) 0.0540(8) 0.0164(7) 0.0231(7) 0.0145(7)
O3 0.0357(7) 0.0412(7) 0.0818(10) 0.0001(6) -0.0042(7) -0.0097(7)
O4 0.0357(7) 0.0342(7) 0.0776(9) -0.0038(5) 0.0003(6) 0.0007(6)
O5 0.0388(7) 0.0394(7) 0.0692(9) 0.0071(6) 0.0068(6) 0.0055(6)
N1 0.0663(14) 0.0417(11) 0.146(2) 0.0161(10) 0.0074(14) 0.0052(12)
C1 0.0434(10) 0.0361(9) 0.0454(10) -0.0060(8) 0.0105(8) -0.0010(7)
C2 0.0456(10) 0.0430(10) 0.0425(9) -0.0020(8) 0.0104(8) 0.0025(8)
C3 0.0405(11) 0.0712(14) 0.0531(11) -0.0039(10) 0.0073(9) 0.0057(10)
C4 0.0482(12) 0.0840(16) 0.0469(11) -0.0021(11) -0.0019(9) 0.0100(11)
C5 0.0543(12) 0.0574(12) 0.0426(10) -0.0041(10) 0.0072(9) 0.0073(9)
C6 0.0456(10) 0.0383(9) 0.0449(10) -0.0026(8) 0.0111(8) 0.0033(7)
C7 0.0428(10) 0.0369(9) 0.0423(9) -0.0026(8) 0.0084(8) 0.0023(7)
C8 0.0515(12) 0.0514(11) 0.0435(10) -0.0046(9) 0.0051(8) 0.0039(8)
C9 0.0468(12) 0.0589(13) 0.0579(12) -0.0059(10) -0.0023(9) 0.0066(10)
C10 0.0446(11) 0.0504(12) 0.0681(13) -0.0026(9) 0.0120(10) 0.0083(10)
C11 0.0500(11) 0.0398(10) 0.0562(11) -0.0004(8) 0.0173(9) 0.0073(8)
C12 0.0624(14) 0.0587(13) 0.0616(13) 0.0021(11) 0.0265(11) 0.0147(10)
C13 0.0717(18) 0.091(2) 0.0900(19) 0.0077(15) 0.0449(16) 0.0277(15)
C14 0.0535(15) 0.108(2) 0.112(2) 0.0050(15) 0.0361(16) 0.0313(19)
C15 0.0440(12) 0.0824(18) 0.0947(19) -0.0009(12) 0.0138(12) 0.0180(14)
C16 0.0892(19) 0.0800(17) 0.0493(13) -0.0006(14) 0.0238(12) 0.0166(11)
C17 0.0734(16) 0.0784(16) 0.0419(11) -0.0036(13) 0.0074(10) 0.0133(10)
C18 0.0341(9) 0.0393(10) 0.0433(9) -0.0030(7) 0.0058(7) 0.0026(7)
C19 0.0398(10) 0.0353(9) 0.0468(9) -0.0033(8) 0.0058(7) -0.0005(7)
C20 0.0400(11) 0.0484(12) 0.0834(15) 0.0029(9) 0.0002(10) -0.0094(11)
C21 0.0535(13) 0.0413(11) 0.1047(18) 0.0072(10) 0.0052(12) -0.0174(12)
C22 0.0525(12) 0.0392(10) 0.0766(14) -0.0029(9) 0.0060(10) -0.0102(10)
C23 0.0421(10) 0.0358(9) 0.0555(11) -0.0051(8) 0.0078(8) -0.0017(8)
C24 0.0387(9) 0.0344(9) 0.0433(9) -0.0040(7) 0.0086(7) -0.0004(7)
C25 0.0418(10) 0.0394(10) 0.0590(11) -0.0062(8) 0.0127(9) -0.0089(8)
C26 0.0429(11) 0.0416(10) 0.0765(14) -0.0016(9) 0.0163(10) -0.0092(9)
C27 0.0403(11) 0.0464(11) 0.0840(15) -0.0054(9) 0.0052(10) -0.0069(11)
C28 0.0440(11) 0.0393(11) 0.0772(14) -0.0071(9) 0.0021(10) -0.0063(10)
C30 0.0704(18) 0.0472(14) 0.146(3) -0.0085(13) -0.0075(17) -0.0371(16)
C31 0.0702(17) 0.0391(12) 0.122(2) -0.0008(11) 0.0027(15) -0.0243(13)
C35 0.0462(12) 0.0460(13) 0.125(2) 0.0083(10) -0.0034(13) 0.0042(14)
C36 0.0719(18) 0.083(2) 0.118(2) 0.0415(16) 0.0091(16) 0.0200(17)
C29A 0.048(5) 0.039(7) 0.143(7) -0.010(6) -0.018(4) -0.025(5)
C32A 0.056(5) 0.065(4) 0.146(10) -0.013(3) -0.021(6) -0.027(6)
C33A 0.044(4) 0.073(4) 0.186(12) -0.007(3) -0.026(5) -0.008(7)
C34A 0.042(4) 0.049(3) 0.139(10) -0.002(3) 0.012(4) -0.009(4)
C37A 0.137(11) 0.038(4) 0.174(15) 0.001(5) 0.006(11) 0.011(6)
C29B 0.059(8) 0.036(10) 0.118(11) 0.018(6) 0.005(7) -0.011(6)
C32B 0.050(5) 0.073(9) 0.122(14) -0.027(5) 0.007(8) -0.034(9)
C33B 0.043(5) 0.079(11) 0.124(12) -0.022(6) 0.009(7) -0.040(9)
C34B 0.025(5) 0.088(11) 0.099(10) -0.011(5) 0.013(5) -0.040(8)
C37B 0.133(8) 0.050(5) 0.239(19) 0.009(5) 0.051(12) -0.011(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Cu1 Cu1 3_565 3_565 85.23(4) ?
O1 Cu1 O2 3_565 . 168.37(6) ?
O1 Cu1 O3 3_565 3_565 87.53(7) ?
O1 Cu1 O4 3_565 . 91.06(6) ?
O1 Cu1 O5 3_565 . 93.64(5) ?
O2 Cu1 Cu1 . 3_565 83.18(4) ?
O2 Cu1 O3 . 3_565 91.29(7) ?
O2 Cu1 O5 . . 97.96(5) ?
O3 Cu1 Cu1 3_565 3_565 79.62(4) ?
O3 Cu1 O5 3_565 . 91.79(5) ?
O4 Cu1 Cu1 . 3_565 88.35(4) ?
O4 Cu1 O2 . . 87.68(7) ?
O4 Cu1 O3 . 3_565 167.96(5) ?
O4 Cu1 O5 . . 100.23(5) ?
O5 Cu1 Cu1 . 3_565 171.37(4) ?
C1 O1 Cu1 . 3_565 121.86(12) ?
C1 O2 Cu1 . . 124.16(12) ?
C18 O3 Cu1 . 3_565 128.45(12) ?
C18 O4 Cu1 . . 119.31(12) ?
C35 O5 Cu1 . . 117.47(14) ?
C35 N1 C36 . . 120.9(2) ?
C35 N1 C37A . . 120.6(11) ?
C35 N1 C37B . . 120.2(10) ?
C36 N1 C37A . . 116.3(9) ?
C36 N1 C37B . . 116.7(8) ?
O1 C1 O2 . . 125.24(17) ?
O1 C1 C2 . . 117.02(17) ?
O2 C1 C2 . . 117.69(16) ?
C3 C2 C1 . . 117.09(17) ?
C3 C2 C7 . . 120.03(17) ?
C7 C2 C1 . . 122.85(17) ?
C2 C3 H3 . . 119.3 ?
C4 C3 C2 . . 121.4(2) ?
C4 C3 H3 . . 119.3 ?
C3 C4 H4 . . 119.6 ?
C3 C4 C5 . . 120.8(2) ?
C5 C4 H4 . . 119.6 ?
C4 C5 C6 . . 118.65(18) ?
C4 C5 C17 . . 122.7(2) ?
C6 C5 C17 . . 118.6(2) ?
C5 C6 C7 . . 120.60(18) ?
C5 C6 C11 . . 119.45(17) ?
C7 C6 C11 . . 119.95(18) ?
C2 C7 C6 . . 118.17(17) ?
C2 C7 C8 . . 123.96(17) ?
C6 C7 C8 . . 117.83(17) ?
C7 C8 H8 . . 119.2 ?
C9 C8 C7 . . 121.65(19) ?
C9 C8 H8 . . 119.2 ?
C8 C9 H9 . . 119.2 ?
C8 C9 C10 . . 121.7(2) ?
C10 C9 H9 . . 119.2 ?
C11 C10 C9 . . 118.33(19) ?
C15 C10 C9 . . 122.5(2) ?
C15 C10 C11 . . 119.2(2) ?
C10 C11 C6 . . 120.39(18) ?
C10 C11 C12 . . 120.24(19) ?
C12 C11 C6 . . 119.4(2) ?
C11 C12 C16 . . 119.0(2) ?
C13 C12 C11 . . 118.1(2) ?
C13 C12 C16 . . 122.9(2) ?
C12 C13 H13 . . 119.3 ?
C14 C13 C12 . . 121.3(2) ?
C14 C13 H13 . . 119.3 ?
C13 C14 H14 . . 119.5 ?
C13 C14 C15 . . 121.1(2) ?
C15 C14 H14 . . 119.5 ?
C10 C15 H15 . . 120.0 ?
C14 C15 C10 . . 120.1(3) ?
C14 C15 H15 . . 120.0 ?
C12 C16 H16 . . 119.0 ?
C17 C16 C12 . . 122.1(2) ?
C17 C16 H16 . . 119.0 ?
C5 C17 H17 . . 119.3 ?
C16 C17 C5 . . 121.3(2) ?
C16 C17 H17 . . 119.3 ?
O3 C18 O4 . . 124.08(17) ?
O3 C18 C19 . . 116.05(16) ?
O4 C18 C19 . . 119.86(16) ?
C20 C19 C18 . . 116.64(17) ?
C20 C19 C24 . . 119.19(17) ?
C24 C19 C18 . . 124.11(16) ?
C19 C20 H20 . . 118.7 ?
C21 C20 C19 . . 122.5(2) ?
C21 C20 H20 . . 118.7 ?
C20 C21 H21 . . 119.8 ?
C20 C21 C22 . . 120.5(2) ?
C22 C21 H21 . . 119.8 ?
C21 C22 C23 . . 118.57(19) ?
C21 C22 C31 . . 122.2(2) ?
C23 C22 C31 . . 119.2(2) ?
C22 C23 C24 . . 121.22(18) ?
C22 C23 C28 . . 118.82(18) ?
C24 C23 C28 . . 119.94(17) ?
C19 C24 C23 . . 117.85(16) ?
C19 C24 C25 . . 124.61(16) ?
C23 C24 C25 . . 117.54(17) ?
C24 C25 H25 . . 119.1 ?
C26 C25 C24 . . 121.75(18) ?
C26 C25 H25 . . 119.1 ?
C25 C26 H26 . . 119.1 ?
C25 C26 C27 . . 121.77(19) ?
C27 C26 H26 . . 119.1 ?
C26 C27 C34B . . 119.7(9) ?
C28 C27 C26 . . 118.53(19) ?
C28 C27 C34B . . 120.7(10) ?
C34A C27 C26 . . 123.1(6) ?
C34A C27 C28 . . 117.9(6) ?
C23 C28 C29A . . 116.8(8) ?
C27 C28 C23 . . 120.21(18) ?
C27 C28 C29A . . 122.9(8) ?
C29B C28 C23 . . 125.5(15) ?
C29B C28 C27 . . 114.1(16) ?
C31 C30 H30 . . 119.4 ?
C31 C30 H30A . . 119.3 ?
C31 C30 C29A . . 121.2(6) ?
C31 C30 C29B . . 121.3(11) ?
C29A C30 H30 . . 119.4 ?
C29B C30 H30A . . 119.3 ?
C22 C31 H31 . . 119.3 ?
C30 C31 C22 . . 121.5(2) ?
C30 C31 H31 . . 119.3 ?
O5 C35 N1 . . 126.8(2) ?
O5 C35 H35 . . 116.6 ?
N1 C35 H35 . . 116.6 ?
N1 C36 H36A . . 109.5 ?
N1 C36 H36B . . 109.5 ?
N1 C36 H36C . . 109.5 ?
H36A C36 H36B . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C30 C29A C28 . . 122.2(11) ?
C30 C29A C32A . . 123.7(12) ?
C32A C29A C28 . . 112.6(15) ?
C29A C32A H32A . . 118.8 ?
C33A C32A C29A . . 122.3(12) ?
C33A C32A H32A . . 118.8 ?
C32A C33A H33A . . 120.0 ?
C34A C33A C32A . . 120.1(10) ?
C34A C33A H33A . . 120.0 ?
C27 C34A C33A . . 122.8(10) ?
C27 C34A H34A . . 118.6 ?
C33A C34A H34A . . 118.6 ?
N1 C37A H37A . . 109.5 ?
N1 C37A H37B . . 109.5 ?
N1 C37A H37C . . 109.5 ?
H37A C37A H37B . . 109.5 ?
H37A C37A H37C . . 109.5 ?
H37B C37A H37C . . 109.5 ?
C28 C29B C30 . . 113(2) ?
C28 C29B C32B . . 123(3) ?
C32B C29B C30 . . 116(2) ?
C29B C32B H32B . . 121.8 ?
C33B C32B C29B . . 116(2) ?
C33B C32B H32B . . 121.8 ?
C32B C33B H33B . . 118.4 ?
C32B C33B C34B . . 123(2) ?
C34B C33B H33B . . 118.4 ?
C27 C34B H34B . . 121.9 ?
C33B C34B C27 . . 116.1(18) ?
C33B C34B H34B . . 121.9 ?
N1 C37B H37D . . 109.5 ?
N1 C37B H37E . . 109.5 ?
N1 C37B H37F . . 109.5 ?
H37D C37B H37E . . 109.5 ?
H37D C37B H37F . . 109.5 ?
H37E C37B H37F . . 109.5 ?
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 Cu1 3_565 2.6295(5) ?
Cu1 O1 3_565 1.9570(13) ?
Cu1 O2 . 1.9593(13) ?
Cu1 O3 3_565 1.9841(13) ?
Cu1 O4 . 1.9590(13) ?
Cu1 O5 . 2.1769(13) ?
O1 C1 . 1.257(2) ?
O2 C1 . 1.260(2) ?
O3 C18 . 1.253(2) ?
O4 C18 . 1.255(2) ?
O5 C35 . 1.215(3) ?
N1 C35 . 1.313(3) ?
N1 C36 . 1.425(4) ?
N1 C37A . 1.481(10) ?
N1 C37B . 1.498(11) ?
C1 C2 . 1.495(3) ?
C2 C3 . 1.389(3) ?
C2 C7 . 1.407(3) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.373(3) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.392(3) ?
C5 C6 . 1.417(3) ?
C5 C17 . 1.441(3) ?
C6 C7 . 1.423(3) ?
C6 C11 . 1.429(3) ?
C7 C8 . 1.438(3) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.349(3) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.431(3) ?
C10 C11 . 1.410(3) ?
C10 C15 . 1.398(3) ?
C11 C12 . 1.418(3) ?
C12 C13 . 1.401(3) ?
C12 C16 . 1.421(4) ?
C13 H13 . 0.9300 ?
C13 C14 . 1.365(4) ?
C14 H14 . 0.9300 ?
C14 C15 . 1.382(4) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C16 C17 . 1.318(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.504(2) ?
C19 C20 . 1.394(3) ?
C19 C24 . 1.419(3) ?
C20 H20 . 0.9300 ?
C20 C21 . 1.372(3) ?
C21 H21 . 0.9300 ?
C21 C22 . 1.393(3) ?
C22 C23 . 1.418(3) ?
C22 C31 . 1.439(3) ?
C23 C24 . 1.428(2) ?
C23 C28 . 1.430(3) ?
C24 C25 . 1.436(3) ?
C25 H25 . 0.9300 ?
C25 C26 . 1.351(3) ?
C26 H26 . 0.9300 ?
C26 C27 . 1.419(3) ?
C27 C28 . 1.414(3) ?
C27 C34A . 1.369(14) ?
C27 C34B . 1.49(2) ?
C28 C29A . 1.466(15) ?
C28 C29B . 1.35(3) ?
C30 H30 . 0.9300 ?
C30 H30A . 0.9300 ?
C30 C31 . 1.329(4) ?
C30 C29A . 1.34(2) ?
C30 C29B . 1.59(4) ?
C31 H31 . 0.9300 ?
C35 H35 . 0.9300 ?
C36 H36A . 0.9600 ?
C36 H36B . 0.9600 ?
C36 H36C . 0.9600 ?
C29A C32A . 1.45(2) ?
C32A H32A . 0.9300 ?
C32A C33A . 1.391(18) ?
C33A H33A . 0.9300 ?
C33A C34A . 1.374(18) ?
C34A H34A . 0.9300 ?
C37A H37A . 0.9600 ?
C37A H37B . 0.9600 ?
C37A H37C . 0.9600 ?
C29B C32B . 1.43(4) ?
C32B H32B . 0.9300 ?
C32B C33B . 1.32(3) ?
C33B H33B . 0.9300 ?
C33B C34B . 1.39(3) ?
C34B H34B . 0.9300 ?
C37B H37D . 0.9600 ?
C37B H37E . 0.9600 ?
C37B H37F . 0.9600 ?
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 O1 C1 O2 3_565 . . . 7.3(3) ?
Cu1 O1 C1 C2 3_565 . . . -175.04(12) ?
Cu1 O2 C1 O1 . . . . -6.1(3) ?
Cu1 O2 C1 C2 . . . . 176.21(13) ?
Cu1 O3 C18 O4 3_565 . . . -5.2(3) ?
Cu1 O3 C18 C19 3_565 . . . 176.02(12) ?
Cu1 O4 C18 O3 . . . . 5.4(3) ?
Cu1 O4 C18 C19 . . . . -175.92(12) ?
Cu1 O5 C35 N1 . . . . -179.5(3) ?
O1 C1 C2 C3 . . . . -38.1(3) ?
O1 C1 C2 C7 . . . . 144.29(19) ?
O2 C1 C2 C3 . . . . 139.8(2) ?
O2 C1 C2 C7 . . . . -37.9(3) ?
O3 C18 C19 C20 . . . . 11.8(3) ?
O3 C18 C19 C24 . . . . -171.15(17) ?
O4 C18 C19 C20 . . . . -167.00(19) ?
O4 C18 C19 C24 . . . . 10.1(3) ?
C1 C2 C3 C4 . . . . -173.2(2) ?
C1 C2 C7 C6 . . . . 171.59(17) ?
C1 C2 C7 C8 . . . . -10.8(3) ?
C2 C3 C4 C5 . . . . 1.2(4) ?
C2 C7 C8 C9 . . . . 179.3(2) ?
C3 C2 C7 C6 . . . . -6.0(3) ?
C3 C2 C7 C8 . . . . 171.7(2) ?
C3 C4 C5 C6 . . . . -5.1(4) ?
C3 C4 C5 C17 . . . . 173.2(2) ?
C4 C5 C6 C7 . . . . 3.5(3) ?
C4 C5 C6 C11 . . . . -177.5(2) ?
C4 C5 C17 C16 . . . . -179.4(3) ?
C5 C6 C7 C2 . . . . 2.0(3) ?
C5 C6 C7 C8 . . . . -175.78(18) ?
C5 C6 C11 C10 . . . . 177.22(19) ?
C5 C6 C11 C12 . . . . -3.6(3) ?
C6 C5 C17 C16 . . . . -1.1(4) ?
C6 C7 C8 C9 . . . . -3.0(3) ?
C6 C11 C12 C13 . . . . -179.8(2) ?
C6 C11 C12 C16 . . . . 0.1(3) ?
C7 C2 C3 C4 . . . . 4.5(3) ?
C7 C6 C11 C10 . . . . -3.7(3) ?
C7 C6 C11 C12 . . . . 175.38(19) ?
C7 C8 C9 C10 . . . . -0.7(3) ?
C8 C9 C10 C11 . . . . 2.3(3) ?
C8 C9 C10 C15 . . . . -177.7(2) ?
C9 C10 C11 C6 . . . . 0.0(3) ?
C9 C10 C11 C12 . . . . -179.1(2) ?
C9 C10 C15 C14 . . . . 179.7(3) ?
C10 C11 C12 C13 . . . . -0.6(3) ?
C10 C11 C12 C16 . . . . 179.3(2) ?
C11 C6 C7 C2 . . . . -177.02(17) ?
C11 C6 C7 C8 . . . . 5.2(3) ?
C11 C10 C15 C14 . . . . -0.3(4) ?
C11 C12 C13 C14 . . . . -0.2(4) ?
C11 C12 C16 C17 . . . . 3.1(4) ?
C12 C13 C14 C15 . . . . 0.8(5) ?
C12 C16 C17 C5 . . . . -2.6(4) ?
C13 C12 C16 C17 . . . . -177.0(3) ?
C13 C14 C15 C10 . . . . -0.5(5) ?
C15 C10 C11 C6 . . . . 180.0(2) ?
C15 C10 C11 C12 . . . . 0.9(3) ?
C16 C12 C13 C14 . . . . 179.9(3) ?
C17 C5 C6 C7 . . . . -174.9(2) ?
C17 C5 C6 C11 . . . . 4.2(3) ?
C18 C19 C20 C21 . . . . 175.1(2) ?
C18 C19 C24 C23 . . . . -172.23(17) ?
C18 C19 C24 C25 . . . . 7.7(3) ?
C19 C20 C21 C22 . . . . -1.9(4) ?
C19 C24 C25 C26 . . . . -176.85(19) ?
C20 C19 C24 C23 . . . . 4.7(3) ?
C20 C19 C24 C25 . . . . -175.3(2) ?
C20 C21 C22 C23 . . . . 2.9(4) ?
C20 C21 C22 C31 . . . . -175.9(3) ?
C21 C22 C23 C24 . . . . -0.1(3) ?
C21 C22 C23 C28 . . . . -178.4(2) ?
C21 C22 C31 C30 . . . . 175.1(3) ?
C22 C23 C24 C19 . . . . -3.7(3) ?
C22 C23 C24 C25 . . . . 176.31(19) ?
C22 C23 C28 C27 . . . . -178.6(2) ?
C22 C23 C28 C29A . . . . 1.0(11) ?
C22 C23 C28 C29B . . . . 7(2) ?
C23 C22 C31 C30 . . . . -3.6(5) ?
C23 C24 C25 C26 . . . . 3.1(3) ?
C23 C28 C29A C30 . . . . 1(2) ?
C23 C28 C29A C32A . . . . 166.7(14) ?
C23 C28 C29B C30 . . . . -10(3) ?
C23 C28 C29B C32B . . . . -157(3) ?
C24 C19 C20 C21 . . . . -2.1(3) ?
C24 C23 C28 C27 . . . . 3.0(3) ?
C24 C23 C28 C29A . . . . -177.4(10) ?
C24 C23 C28 C29B . . . . -171(2) ?
C24 C25 C26 C27 . . . . 1.7(3) ?
C25 C26 C27 C28 . . . . -4.1(4) ?
C25 C26 C27 C34A . . . . 168.0(9) ?
C25 C26 C27 C34B . . . . -172.2(13) ?
C26 C27 C28 C23 . . . . 1.6(3) ?
C26 C27 C28 C29A . . . . -177.9(11) ?
C26 C27 C28 C29B . . . . 176.7(18) ?
C26 C27 C34A C33A . . . . -174.9(9) ?
C26 C27 C34B C33B . . . . 172.8(14) ?
C27 C28 C29A C30 . . . . -179.8(12) ?
C27 C28 C29A C32A . . . . -14(2) ?
C27 C28 C29B C30 . . . . 175.6(15) ?
C27 C28 C29B C32B . . . . 28(4) ?
C28 C23 C24 C19 . . . . 174.60(18) ?
C28 C23 C24 C25 . . . . -5.3(3) ?
C28 C27 C34A C33A . . . . -2.8(14) ?
C28 C27 C34B C33B . . . . 5(2) ?
C28 C29A C32A C33A . . . . 12(2) ?
C28 C29B C32B C33B . . . . -30(5) ?
C30 C29A C32A C33A . . . . 177.8(14) ?
C30 C29B C32B C33B . . . . -176.5(19) ?
C31 C22 C23 C24 . . . . 178.8(2) ?
C31 C22 C23 C28 . . . . 0.4(3) ?
C31 C30 C29A C28 . . . . -4(2) ?
C31 C30 C29A C32A . . . . -168.4(17) ?
C31 C30 C29B C28 . . . . 6(3) ?
C31 C30 C29B C32B . . . . 156(2) ?
C36 N1 C35 O5 . . . . -1.6(5) ?
C29A C30 C31 C22 . . . . 5.4(13) ?
C29A C32A C33A C34A . . . . -6(2) ?
C32A C33A C34A C27 . . . . 1.2(17) ?
C34A C27 C28 C23 . . . . -170.8(9) ?
C34A C27 C28 C29A . . . . 9.7(15) ?
C37A N1 C35 O5 . . . . 161.2(16) ?
C29B C30 C31 C22 . . . . 0.4(17) ?
C29B C32B C33B C34B . . . . 17(3) ?
C32B C33B C34B C27 . . . . -6(3) ?
C34B C27 C28 C23 . . . . 169.7(12) ?
C34B C27 C28 C29B . . . . -15(2) ?
C37B N1 C35 O5 . . . . -163.9(17) ?