#------------------------------------------------------------------------------
#$Date: 2024-07-27 04:52:36 +0300 (Sat, 27 Jul 2024) $
#$Revision: 293562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023212.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_2023212
loop_
_publ_author_name
'Tickner, Ben. J.'
'Gammons, Richard'
'Whitwood, Adrian C.'
'Duckett, Simon B.'
_publ_section_title
;
Pyrazine-bridged polymetallic copper--iridium clusters
;
_journal_coeditor_code WM5728
_journal_issue 8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024007151
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac
'{Cu20 Ir6 Cl8 (C21 H24 N2)6 (C4 H4 N2)3], 3.18C H4 O'
_chemical_formula_moiety
'C138 H156 Cl8 Cu20 Ir6 N18, 3.18(C H4 O) [+ solvent]'
_chemical_formula_sum 'C141.78 H168.72 Cl8 Cu20 Ir6 N18 O3.18'
_chemical_formula_weight 4876.63
_chemical_name_systematic 'Ben Tickner BJT004'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 84.392(3)
_cell_angle_beta 82.291(2)
_cell_angle_gamma 85.686(2)
_cell_formula_units_Z 1
_cell_length_a 12.5708(3)
_cell_length_b 14.8757(5)
_cell_length_c 23.1383(7)
_cell_measurement_reflns_used 20996
_cell_measurement_temperature 110.5(8)
_cell_measurement_theta_max 75.8880
_cell_measurement_theta_min 3.5680
_cell_volume 4258.7(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 110.5(8)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0455
_diffrn_reflns_av_unetI/netI 0.0440
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_number 45533
_diffrn_reflns_theta_full 67.075
_diffrn_reflns_theta_max 67.075
_diffrn_reflns_theta_min 3.555
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 12.929
_exptl_absorpt_correction_T_max 0.519
_exptl_absorpt_correction_T_min 0.222
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details
;
[CrysAlisPro (Rigaku OD, 2024) using a multifaceted crystal
model based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour 'clear orange'
_exptl_crystal_density_diffrn 1.901
_exptl_crystal_description block
_exptl_crystal_F_000 2345
_exptl_crystal_size_max 0.153
_exptl_crystal_size_mid 0.117
_exptl_crystal_size_min 0.074
_refine_diff_density_max 3.008
_refine_diff_density_min -2.565
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.084
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 919
_refine_ls_number_reflns 15184
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.084
_refine_ls_R_factor_all 0.0599
_refine_ls_R_factor_gt 0.0537
_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^)+(0.0427P)^2^+57.0220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1306
_refine_ls_wR_factor_ref 0.1336
_reflns_number_gt 13473
_reflns_number_total 15184
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5728.cif
_cod_data_source_block I
_cod_original_cell_volume 4258.8(2)
_cod_database_code 2023212
_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 0.242
_shelx_estimated_absorpt_t_max 0.448
_shelx_hkl_file
;
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10 7 -4 4040.00 193.305 25
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10 7 -4 3910.59 216.134 30
10 7 -4 4279.46 220.188 3
10 7 -4 4182.86 206.365 27
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10 9 -1 166.565 75.5194 30
10 9 -1 49.1467 68.9657 19
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10 9 1 182.835 38.3961 25
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10 9 1 194.203 74.3416 19
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10 9 9 5596.11 275.680 3
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10 9 11 520.711 91.6187 3
10 9 11 621.453 99.5902 13
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10 9 13 246.609 70.0179 3
10 9 13 118.281 74.6987 13
10 9 14 440.506 68.8734 3
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10 9 15 176.966 66.0426 13
10 9 16 191.852 59.9682 13
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10 9 18 196.343 47.3054 26
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10 9 19 165.991 41.4607 26
10 10 -11 183.364 27.9911 25
10 10 -11 214.810 38.5403 27
10 10 -10 549.074 42.7137 25
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10 10 -9-30.5672 31.0026 25
10 10 -9 40.1118 55.9410 30
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10 10 -8 1456.05 97.5073 30
10 10 -8 1304.69 86.7115 27
10 10 -7 160.022 36.8776 25
10 10 -7 138.000 64.6141 30
10 10 -7 177.318 51.1476 27
10 10 -6 796.806 73.2118 3
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10 10 -6 772.727 81.4888 30
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10 10 -5 1054.32 91.5204 30
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10 10 -4 371.591 44.6731 25
10 10 -4 413.633 74.4019 30
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10 10 -3 2075.60 117.823 27
10 10 -3 1741.83 116.988 19
10 10 -3 2075.03 104.530 25
10 10 -3 2012.50 125.972 30
10 10 -2 46.8772 76.9373 3
10 10 -2 6.40164 55.6602 13
10 10 -2 30.2724 57.2518 27
10 10 -2 33.9787 63.5401 19
10 10 -2 31.3918 36.7021 25
10 10 -2 127.333 69.6369 30
10 10 -1 514.132 74.6402 13
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10 10 -1 485.867 76.4371 19
10 10 -1 527.586 48.2687 25
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10 10 1 371.081 79.4208 19
10 10 2 509.230 48.5079 25
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10 10 4 2180.67 173.302 3
10 10 4 3096.08 164.377 19
10 10 5 282.974 96.8308 13
10 10 5 328.001 100.458 3
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10 10 6 3113.41 207.612 13
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10 10 7 1873.62 124.514 19
10 10 8 754.593 104.996 3
10 10 9 2586.34 168.324 3
10 10 9 2956.20 177.174 13
10 10 10 227.948 83.3857 3
10 10 10 293.948 87.0345 13
10 10 11 161.026 77.3176 3
10 10 11 230.814 85.1035 13
10 10 12 339.190 75.9887 3
10 10 12 371.841 82.2532 13
10 10 13 334.553 68.0206 3
10 10 13 455.579 79.7716 13
10 10 14 127.498 55.4335 3
10 10 14 109.243 65.1107 13
10 10 15 497.757 70.6301 13
10 10 16 33.9169 55.5975 13
10 10 17 429.165 54.2000 13
10 10 18 21.8704 38.3882 26
10 10 18 53.6075 35.6007 13
10 11 -9 130.371 27.9094 25
10 11 -9 122.152 36.5139 27
10 11 -8 46.4292 28.9401 25
10 11 -8 102.793 40.2268 27
10 11 -7 279.663 36.6357 25
10 11 -7 313.192 60.8642 30
10 11 -7 318.769 48.5791 27
10 11 -6-17.6353 46.3192 3
10 11 -6 11.5067 43.9607 27
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10 11 -6 78.4026 58.9270 30
10 11 -5 320.582 59.2411 3
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10 11 -5 312.977 52.5712 27
10 11 -5 367.780 40.4704 25
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10 11 -4 79.2993 62.8955 3
10 11 -4 108.843 51.0402 19
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10 11 -4 172.868 35.3743 25
10 11 -4 172.469 63.3487 30
10 11 -3 262.799 72.4952 3
10 11 -3 380.278 55.9472 27
10 11 -3 315.078 40.8577 25
10 11 -3 289.129 60.3364 19
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10 11 -2 228.303 38.5045 25
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11 -11 -1-36.6017 30.8428 28
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11 -9 -9 113.512 30.3178 20
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11 -9 -4 2200.04 107.965 17
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11 3 11 560.664 53.3895 17
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11 4 1 572.070 54.0130 17
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11 4 2 161.894 39.2206 24
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11 4 3 173.911 93.9135 3
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11 4 11 411.696 81.7705 3
11 4 11 279.895 79.0061 13
11 4 12 109.556 72.1770 3
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11 4 13 237.878 67.6802 26
11 4 13 144.738 72.3335 3
11 4 13 339.560 74.2455 13
11 4 14 321.941 66.1306 26
11 4 14 323.632 68.2383 13
11 4 15 385.112 67.6613 13
11 4 16 604.395 67.3716 13
11 4 17 164.132 50.6443 13
11 4 18 788.135 68.4946 26
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11 5 -9 699.888 69.1268 27
11 5 -8 53.3531 44.7325 24
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11 5 -7 38.1865 45.9528 24
11 5 -7 75.7980 42.4334 20
11 5 -7-76.0626 66.5349 3
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11 5 -6 283.571 71.4785 3
11 5 -6 225.045 50.1975 24
11 5 -6 367.430 53.4235 17
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11 5 -6 243.917 60.1562 27
11 5 -5 409.163 77.2862 3
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11 5 -5 460.590 55.5810 17
11 5 -5 324.718 49.3763 20
11 5 -4 69.0956 74.8357 3
11 5 -4 50.7452 47.5865 24
11 5 -4 59.1564 35.0577 25
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11 5 -4 238.029 50.8496 17
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11 5 -3 693.297 93.3559 3
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11 5 -3 553.421 49.7684 25
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11 5 -3 745.378 74.5868 27
11 5 -3 600.302 60.3927 17
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11 5 -2 96.3976 45.0851 20
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11 5 1 857.257 60.7988 17
11 5 1 801.632 63.6889 24
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11 5 9 620.613 96.3828 13
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11 5 10 597.769 93.0215 3
11 5 11 543.564 89.9058 13
11 5 11 634.299 89.1721 3
11 5 12 656.764 88.3417 13
11 5 12 640.116 83.4545 3
11 5 13 359.196 78.1293 13
11 5 13 398.958 71.8086 3
11 5 14 583.115 77.1293 13
11 5 15 73.9559 60.5029 13
11 5 16 459.696 63.9511 13
11 5 17 263.112 52.1112 13
11 5 17 288.796 57.0976 26
11 5 18 112.014 41.9030 13
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11 6 -13 66.9388 38.3864 27
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11 6 -5 375.095 52.8286 24
11 6 -5 426.861 78.4518 3
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11 6 -3 1589.13 102.729 13
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11 6 11 209.060 78.7780 13
11 6 11 249.709 77.5835 3
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11 6 12 1000.10 94.4630 3
11 6 13 886.338 90.5865 13
11 6 13 790.387 83.1106 3
11 6 14 122.525 67.4293 13
11 6 14 129.153 59.8838 3
11 6 15 161.469 63.9784 13
11 6 16 43.6974 52.2301 26
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11 6 17 189.363 52.6242 26
11 6 17 157.750 48.9423 13
11 6 18-1.48829 45.4818 26
11 6 18 60.5982 40.4130 13
11 6 19 67.7237 42.8163 26
11 6 20 14.3748 37.4770 26
11 7 -12 883.861 51.8643 25
11 7 -11 40.2205 27.8998 25
11 7 -10 473.620 41.4771 25
11 7 -9 104.015 33.2657 25
11 7 -8 343.852 40.7417 25
11 7 -7 1450.99 83.5399 25
11 7 -7 1650.27 98.2525 3
11 7 -6 271.814 39.5476 25
11 7 -6 243.308 48.0434 24
11 7 -6 338.522 65.9228 3
11 7 -5 4964.54 242.534 24
11 7 -5 5330.41 238.362 25
11 7 -5 5308.15 255.432 3
11 7 -4 518.306 56.2173 24
11 7 -4 476.178 46.6284 25
11 7 -4 490.597 82.5281 3
11 7 -3 4701.96 220.752 25
11 7 -3 5047.57 247.196 3
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11 7 -2 2418.90 155.936 3
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11 7 -1 2557.09 152.699 3
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11 7 -1 2358.45 133.253 13
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11 7 0 4919.17 220.932 25
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11 7 1 285.139 94.4915 3
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11 7 1 257.491 71.0881 19
11 7 1 212.379 77.8789 13
11 7 2 3512.70 189.738 19
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11 7 3 968.956 95.4346 19
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11 7 4 2515.65 145.378 19
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11 7 6 2639.79 166.059 3
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11 7 7 4838.29 257.168 3
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11 7 10 911.092 101.624 3
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11 7 11 268.900 79.0997 3
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11 7 12 945.017 95.3133 3
11 7 12 1278.94 105.053 13
11 7 13 110.257 63.2346 3
11 7 13-17.8402 70.1088 13
11 7 14 263.287 59.0945 3
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11 7 15 382.538 68.3355 13
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11 7 16 49.7314 50.9631 26
11 7 17 118.508 47.7521 13
11 7 17 127.051 49.3011 26
11 7 18 174.649 40.9915 13
11 7 18 157.445 45.0473 26
11 7 19 88.3150 41.6595 26
11 8 -11 493.311 48.8257 27
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11 8 -10 93.0841 42.7490 27
11 8 -10 38.0647 27.1687 25
11 8 -9 361.221 53.2326 27
11 8 -9 418.872 38.8970 25
11 8 -8 101.076 49.4847 27
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11 8 -7 274.069 56.1468 27
11 8 -7 400.333 53.8253 3
11 8 -7 337.323 39.3733 25
11 8 -6 1329.51 91.3039 27
11 8 -6 1535.85 94.0840 3
11 8 -6 1289.89 76.2850 25
11 8 -5 138.925 56.2603 27
11 8 -5 120.571 63.3469 3
11 8 -5 58.2321 33.2331 25
11 8 -4 2319.59 129.972 27
11 8 -4 2341.10 139.274 3
11 8 -4 2273.40 115.506 25
11 8 -3 514.317 67.2384 27
11 8 -3 492.871 45.0256 25
11 8 -3 416.295 81.9386 3
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11 8 -2 803.080 93.5233 3
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11 8 -2 741.293 53.2212 25
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11 8 -1 1209.57 69.3987 25
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11 8 0 50.4544 33.0783 25
11 8 0 73.7710 63.4394 19
11 8 1 1169.38 99.7360 13
11 8 1 1077.78 116.051 3
11 8 1 1368.92 91.1234 27
11 8 1 1084.95 66.6336 25
11 8 1 1032.46 93.2412 19
11 8 2 863.394 79.4262 27
11 8 2 759.560 52.1112 25
11 8 2 705.663 83.3097 19
11 8 2 777.655 92.7094 13
11 8 3 160.733 73.0500 19
11 8 3 127.988 80.7242 13
11 8 4 1906.63 123.345 19
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11 8 5 394.817 78.6674 19
11 8 5 190.770 95.0668 3
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11 8 6 1343.18 128.701 3
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11 8 7 1259.74 118.423 3
11 8 8 297.187 91.1463 3
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11 8 10 908.152 98.6032 3
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11 8 11 1284.36 106.537 3
11 8 11 1280.87 110.985 13
11 8 12 1017.36 93.7294 3
11 8 12 1197.20 101.531 13
11 8 13 328.850 67.6874 3
11 8 13 478.096 78.3006 13
11 8 14 1770.50 109.971 3
11 8 14 2089.31 122.360 13
11 8 15 581.860 69.1440 13
11 8 16 706.342 67.3584 13
11 8 16 548.621 65.4861 26
11 8 17 1394.63 85.5872 13
11 8 17 1415.12 89.0658 26
11 8 18 130.664 37.3674 13
11 8 18 140.880 44.3604 26
11 9 -10 80.0207 37.2254 27
11 9 -10 47.5096 24.0477 25
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11 9 -9 25.3984 26.5954 25
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11 9 -7-28.6434 47.4779 27
11 9 -7 20.0970 29.3783 25
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11 9 -6 43.1616 31.4000 25
11 9 -5 58.8861 50.3901 27
11 9 -5 14.4248 55.2567 3
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11 9 -4 43.9568 52.4326 27
11 9 -4 101.378 62.6673 3
11 9 -4 84.3614 32.5751 25
11 9 -3 198.305 54.6927 27
11 9 -3 152.369 34.6834 25
11 9 -3 202.004 69.3727 3
11 9 -2 415.506 56.9646 13
11 9 -2 545.425 84.1341 3
11 9 -2 577.180 64.3175 27
11 9 -2 503.260 44.2611 25
11 9 -2 337.881 60.5881 19
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13 6 10 486.320 58.7371 26
13 6 10 480.321 77.1443 3
13 6 10 599.153 70.0745 13
13 6 11 155.969 47.9329 26
13 6 11 76.7111 60.9361 3
13 6 11 149.450 59.3571 13
13 6 12 980.874 75.6301 26
13 6 12 1030.36 81.9279 3
13 6 13 1591.85 94.1640 26
13 6 13 1533.11 93.3039 3
13 6 13 1688.83 97.3351 13
13 6 14 155.289 42.9746 26
13 6 14 226.434 47.1026 13
13 6 15 2311.45 120.447 26
13 6 15 2380.45 120.179 13
13 7 -6 1131.03 70.6670 27
13 7 -5 939.722 63.5066 3
13 7 -5 809.867 62.7722 27
13 7 -4 96.7799 50.1193 3
13 7 -4 125.481 44.5767 27
13 7 -3 439.238 62.5662 3
13 7 -2 17.0463 59.9152 3
13 7 -1 138.453 60.9426 3
13 7 0-3.40934 61.0791 3
13 7 0 73.3531 39.6634 13
13 7 1 285.108 71.9696 3
13 7 1 299.253 50.2370 13
13 7 2 119.742 50.1350 13
13 7 3 3.00523 51.7934 13
13 7 4 128.425 70.7006 3
13 7 4 4.79558 54.3742 13
13 7 5 421.182 76.4202 3
13 7 5 362.056 64.6550 13
13 7 6 123.608 69.9975 3
13 7 6 89.3403 59.0008 13
13 7 7 1126.72 89.7984 3
13 7 7 707.029 81.0118 13
13 7 8 436.934 73.2815 3
13 7 9 444.534 69.1811 3
13 7 10 235.225 48.6072 26
13 7 10 424.489 65.6600 3
13 7 10 297.026 59.7258 13
13 7 11 1072.77 81.2173 3
13 7 11 1198.28 80.9729 13
13 7 12 1451.55 88.9569 26
13 7 12 1393.95 92.0460 3
13 7 12 1591.16 94.7907 13
13 7 13 170.264 45.6457 26
13 7 13 241.347 49.6810 3
13 7 13 324.067 51.5588 13
13 7 14 1704.42 97.0145 26
13 7 14 1844.50 99.3350 13
13 8 -4 394.495 48.9671 3
13 8 -3-48.9740 50.8350 3
13 8 -2 88.5376 53.7522 3
13 8 -1 111.182 55.6818 3
13 8 0 256.404 62.3637 3
13 8 0 130.447 35.5719 13
13 8 1 116.239 61.1419 3
13 8 1 104.049 41.2722 13
13 8 2 53.1298 43.3119 13
13 8 3 29.9407 47.2041 13
13 8 4 108.523 65.6807 3
13 8 4 155.453 54.2379 13
13 8 5 277.131 69.3374 3
13 8 5 194.025 56.1548 13
13 8 6 1028.53 88.2448 3
13 8 6 855.633 79.6234 13
13 8 7 257.712 66.1499 3
13 8 7 153.488 58.2710 13
13 8 8 944.679 80.8738 3
13 8 8 741.486 75.7075 13
13 8 9 199.289 60.0859 3
13 8 10 865.349 74.7511 3
13 8 11 399.020 49.7022 26
13 8 11 365.222 60.8540 3
13 8 11 342.188 55.4889 13
13 8 12 236.434 44.8654 26
13 8 12 344.840 52.4619 13
13 8 12 277.000 51.6413 3
13 9 -2-49.5795 48.1473 3
13 9 -1 269.783 52.3156 3
13 9 0 135.853 52.6581 3
13 9 1 87.2505 32.4981 13
13 9 1 170.235 55.9076 3
13 9 2 37.8777 36.7895 13
13 9 2 155.412 58.2793 3
13 9 3 345.611 48.2746 13
13 9 4 73.4494 44.8661 13
13 9 5 108.984 47.4690 13
13 9 5 152.331 61.5775 3
13 9 6 507.769 61.9178 13
13 9 6 630.563 70.6290 3
13 9 7 183.618 51.1861 13
13 9 7 243.152 61.3350 3
13 9 8 360.463 59.0286 13
13 9 8 701.886 67.9057 3
13 9 9 374.813 60.0249 3
13 9 10 427.780 56.5841 3
13 10 4 2520.87 125.081 13
13 10 5 1324.24 78.9559 13
13 10 5 1202.13 86.3102 3
14 -5 1 543.097 45.0147 20
14 -5 1 471.701 34.6391 28
14 -5 2 1452.92 79.6830 20
14 -5 2 1439.85 72.4324 28
14 -5 2 1625.64 80.5675 17
14 -5 3-58.4693 35.3516 17
14 -5 3-21.8070 23.7234 28
14 -5 3-5.89662 31.5879 20
14 -5 4 1901.25 90.4672 28
14 -5 4 1638.57 94.3474 20
14 -4 -2 2298.01 106.474 17
14 -4 -2 1962.30 106.024 20
14 -4 -1 616.339 48.1372 17
14 -4 -1 580.948 49.0146 20
14 -4 0 1106.72 65.1020 17
14 -4 0 948.758 63.8230 20
14 -4 1 1437.50 77.6410 17
14 -4 1 1283.54 75.4895 20
14 -4 2 24.9735 36.1439 17
14 -4 2 30.2992 33.6589 20
14 -4 3 1389.57 77.0742 20
14 -4 4 73.8506 32.6075 20
14 -4 4 55.5685 23.8357 28
14 -4 5 1157.44 61.1017 28
14 -4 5 1049.05 66.1197 20
14 -4 6 349.838 29.7807 28
14 -4 6 352.110 35.0493 20
14 -4 7 286.019 26.7913 28
14 -4 8 628.704 54.5938 13
14 -3 -4 270.929 36.9842 17
14 -3 -4 183.099 35.8344 20
14 -3 -3 845.440 53.3550 17
14 -3 -3 646.975 53.0189 20
14 -3 -2 110.034 36.3175 20
14 -3 -1 352.336 41.6670 20
14 -3 0 25.3118 34.2644 20
14 -3 1 278.546 44.3904 13
14 -3 1 174.128 38.3301 20
14 -3 2 138.689 44.2656 13
14 -3 2 39.5026 35.0663 20
14 -3 3 25.1692 44.5923 13
14 -3 3-26.8997 33.8129 20
14 -3 4 174.392 48.2888 13
14 -3 4 104.037 34.1788 20
14 -3 5 83.5470 46.5858 13
14 -3 5 74.7551 30.9617 20
14 -3 6-24.1276 37.6965 17
14 -3 6-19.1369 27.7329 20
14 -3 7 82.9314 33.2146 17
14 -3 8 340.315 39.9396 17
14 -3 8 297.891 49.9676 13
14 -3 9 130.840 34.1070 17
14 -3 9 75.1143 42.3795 13
14 -3 10 1354.59 74.1954 13
14 -3 10 1086.83 67.0824 17
14 -2 -5 283.700 37.6222 20
14 -2 -4 257.102 38.9864 20
14 -2 -3 279.133 39.8332 20
14 -2 -2 94.7900 36.4394 20
14 -2 -1 33.8039 34.7511 20
14 -2 0 6.69545 36.2610 17
14 -2 0 111.652 40.8091 13
14 -2 0 76.5062 35.8865 20
14 -2 1 172.071 39.8070 17
14 -2 1 246.420 44.1707 13
14 -2 1 148.248 37.0140 20
14 -2 2 5.01543 37.2358 17
14 -2 2 74.7852 43.6418 13
14 -2 2 26.2613 34.1565 20
14 -2 3 9.13789 39.2056 17
14 -2 3 76.5204 33.7923 20
14 -2 4-86.7045 39.7434 17
14 -2 4-3.89334 32.2042 20
14 -2 4 31.6392 45.9079 13
14 -2 5 577.403 51.3396 17
14 -2 5 672.069 61.0353 13
14 -2 5 519.898 43.0380 20
14 -2 6 51.1075 39.0317 17
14 -2 7 1586.51 87.1585 17
14 -2 8 551.358 46.5551 17
14 -2 8 406.981 56.0075 13
14 -2 9 2747.81 132.465 13
14 -2 9 2445.17 124.617 17
14 -2 10 1337.84 76.7995 13
14 -2 10 1083.04 67.3874 17
14 -2 11 2669.94 111.231 13
14 -2 11 1761.67 101.941 17
14 -1 -6 786.661 51.2916 17
14 -1 -6 551.567 46.1980 20
14 -1 -5 1297.62 73.4842 17
14 -1 -5 1224.49 71.8483 20
14 -1 -4 945.512 59.0371 17
14 -1 -4 829.638 57.0925 20
14 -1 -3 335.910 40.3440 17
14 -1 -3 250.417 39.3428 20
14 -1 -2 134.469 37.9764 17
14 -1 -2 152.924 36.6019 20
14 -1 -1 298.984 41.7429 17
14 -1 -1 282.660 41.4068 13
14 -1 -1 303.858 40.3021 20
14 -1 0 75.4411 37.1414 17
14 -1 0 88.4710 41.5911 13
14 -1 0 113.641 36.4491 20
14 -1 1 139.058 39.9279 17
14 -1 1 253.995 39.4022 20
14 -1 1 201.495 45.7753 13
14 -1 2 424.835 46.8046 17
14 -1 2 406.064 43.1428 20
14 -1 2 472.157 54.6118 13
14 -1 3-56.4634 38.4848 17
14 -1 3 21.5866 46.1677 13
14 -1 3 54.4670 33.4911 20
14 -1 4 392.516 45.6640 17
14 -1 4 450.061 58.1453 13
14 -1 4 339.952 39.4575 20
14 -1 5 66.4854 40.3826 17
14 -1 5 177.558 52.5254 13
14 -1 6 491.329 50.0729 17
14 -1 6 670.654 63.7460 13
14 -1 7 323.206 43.0531 17
14 -1 8 1103.94 67.5702 17
14 -1 9 553.648 45.2961 17
14 -1 9 478.295 57.3759 13
14 -1 10 2113.24 104.838 13
14 -1 10 1703.24 93.3296 17
14 -1 11 1359.77 78.3982 13
14 -1 11 1157.09 67.9659 17
14 -1 12 567.850 50.8372 13
14 -1 12 503.005 39.5270 17
14 0 -6 865.981 53.4495 17
14 0 -6 589.406 48.2797 20
14 0 -5 1364.23 75.5270 17
14 0 -5 1281.84 73.0288 20
14 0 -4 117.993 39.5446 17
14 0 -4 80.1502 33.5740 20
14 0 -3 290.406 38.7139 17
14 0 -3 168.930 36.6434 20
14 0 -2 248.602 39.8432 17
14 0 -2 254.879 37.9075 20
14 0 -1 885.385 58.1460 17
14 0 -1 836.609 59.3413 13
14 0 -1 868.784 57.5626 20
14 0 0 746.898 55.6826 17
14 0 0 819.917 54.8685 20
14 0 0 763.604 59.5872 13
14 0 1 103.139 45.8583 13
14 0 1 144.908 35.9045 20
14 0 2 186.619 40.2451 17
14 0 2 210.388 50.5272 13
14 0 2 271.664 38.1225 20
14 0 3-25.2361 37.4903 17
14 0 3 49.8400 48.4803 13
14 0 3 109.034 33.2822 20
14 0 4 94.2980 37.7119 17
14 0 4 131.321 52.7519 13
14 0 5-42.4935 39.4545 17
14 0 5 58.2860 52.1075 13
14 0 6 173.143 40.2841 17
14 0 6 238.150 55.7999 13
14 0 7-23.1980 39.2846 17
14 0 8 152.686 37.2370 17
14 0 9 861.209 60.0409 17
14 0 9 1117.42 74.7280 13
14 0 10 63.3607 33.3362 17
14 0 10 147.769 48.4515 13
14 0 11 858.159 57.5999 17
14 0 11 1311.84 73.1807 13
14 0 12 250.431 44.6858 13
14 0 12 132.727 29.0409 17
14 1 -6 503.710 42.8850 17
14 1 -6 329.025 36.1578 20
14 1 -5 1056.83 61.4837 17
14 1 -5 824.821 56.9417 20
14 1 -4 648.652 50.0661 17
14 1 -4 518.816 44.4142 20
14 1 -3 337.604 43.9611 17
14 1 -3 258.276 38.7084 20
14 1 -2 2712.04 119.512 17
14 1 -2 2169.64 116.436 20
14 1 -1 371.915 40.9420 17
14 1 -1 280.268 38.4673 20
14 1 -1 271.146 41.6015 13
14 1 0 2225.57 105.068 17
14 1 0 2227.55 108.974 13
14 1 1 1061.36 61.6102 17
14 1 1 956.611 68.5044 13
14 1 2 584.001 59.4415 13
14 1 2 520.746 47.6945 17
14 1 3 895.648 73.5523 13
14 1 3 927.317 60.5598 17
14 1 4 417.259 61.7283 13
14 1 4 374.910 45.5147 17
14 1 5 1404.78 96.0062 13
14 1 5 1385.09 83.0040 17
14 1 6-4.36982 37.0746 17
14 1 6 182.664 55.4793 13
14 1 7 1819.10 94.7867 17
14 1 8 550.121 45.5797 17
14 1 9 941.130 61.2483 17
14 1 9 1337.04 81.6224 13
14 1 10 774.617 53.2733 17
14 1 10 1213.84 74.1891 13
14 1 11 210.156 49.1303 13
14 1 11 42.9585 27.2784 17
14 1 12 374.864 48.7747 13
14 1 12 207.708 27.6734 17
14 1 13 13.8593 39.3675 13
14 2 -5 575.337 45.4863 20
14 2 -5 795.923 50.7678 17
14 2 -4 840.935 55.5582 20
14 2 -4 1126.55 61.9099 17
14 2 -3 1770.45 93.1997 20
14 2 -3 2030.14 96.8926 17
14 2 -2 314.988 37.7222 20
14 2 -2 400.236 43.4984 17
14 2 -1 3438.22 155.121 17
14 2 -1 3403.19 155.983 13
14 2 0 161.806 34.2852 20
14 2 0 208.333 43.2292 13
14 2 1 2451.28 124.180 17
14 2 1 2542.10 131.430 13
14 2 2 863.826 57.6212 17
14 2 2 914.323 69.7360 13
14 2 3 1196.99 69.0755 17
14 2 3 1158.05 83.4704 13
14 2 4 1760.01 95.0948 17
14 2 4 1965.05 110.010 13
14 2 4 2159.79 126.862 3
14 2 5 389.035 41.9267 17
14 2 5 469.851 64.4246 13
14 2 6 1835.81 98.6341 17
14 2 6 1817.88 115.043 13
14 2 7 201.708 34.5327 17
14 2 7 884.642 80.3453 3
14 2 8 602.985 48.2164 17
14 2 8 1651.22 90.5345 3
14 2 9 656.402 44.1357 17
14 2 10 469.232 60.2104 13
14 2 11 681.861 62.4324 13
14 2 12 2.19250 44.5079 13
14 2 13 249.924 45.5634 13
14 3 -3 700.251 50.0805 17
14 3 -2 2294.41 120.787 17
14 3 -2 3241.21 141.535 3
14 3 -1 328.706 39.6432 17
14 3 -1 134.648 36.2960 13
14 3 0 2544.05 128.405 17
14 3 0 2665.08 133.281 13
14 3 1 920.793 55.6342 17
14 3 1 798.198 63.9919 13
14 3 1 884.774 88.5188 3
14 3 2 721.030 48.1350 17
14 3 2 548.035 61.2275 13
14 3 3 1350.58 71.0014 17
14 3 3 1248.56 85.4947 13
14 3 4 199.466 33.5196 17
14 3 4 65.3886 52.7158 13
14 3 5 703.205 47.8731 17
14 3 5 692.139 70.3350 13
14 3 6 732.027 82.9403 3
14 3 6 399.479 64.5611 13
14 3 7 349.630 74.7209 3
14 3 7 8.96694 54.4710 13
14 3 8 1957.56 120.952 3
14 3 9 1462.81 98.8991 3
14 3 10 296.320 43.3349 26
14 3 10 511.066 61.9303 13
14 3 11 450.041 45.0738 26
14 3 11 605.334 57.7277 13
14 3 12 110.947 47.0168 13
14 3 13 1037.80 69.5993 13
14 4 -3 964.538 75.9725 3
14 4 -2 391.922 64.6191 3
14 4 -1 576.658 73.1919 3
14 4 0 434.710 70.3078 3
14 4 0 233.786 39.4031 13
14 4 1 28.6280 64.2627 3
14 4 1 46.5543 39.8518 13
14 4 2 379.679 51.8869 13
14 4 3 847.836 68.8883 13
14 4 4-21.0339 71.3653 3
14 4 4 40.0112 48.8913 13
14 4 5 1209.63 86.7669 13
14 4 5 1434.19 103.382 3
14 4 6 384.184 75.6651 3
14 4 6 331.625 57.5760 13
14 4 7 1304.55 94.5235 3
14 4 7 1020.72 82.0847 13
14 4 8 1241.66 96.0038 3
14 4 9 273.177 40.4398 26
14 4 9 778.978 73.1165 3
14 4 10 2386.91 122.271 13
14 4 10 2866.59 127.257 3
14 4 11 153.566 36.7067 26
14 4 11 112.957 49.3685 13
14 4 12 2062.81 112.669 26
14 4 12 2662.14 121.959 13
14 5 -3 871.537 68.4551 3
14 5 -2 573.949 64.2927 3
14 5 -1 525.039 66.2008 3
14 5 0 622.202 47.0906 13
14 5 0 677.032 73.8647 3
14 5 1 80.8333 63.8872 3
14 5 1 55.3960 37.4485 13
14 5 2 1144.11 74.0543 13
14 5 3 99.8262 45.2066 13
14 5 4 568.624 58.0801 13
14 5 4 501.768 77.1771 3
14 5 5 149.799 68.6582 3
14 5 5 288.218 50.2052 13
14 5 6 408.482 72.7372 3
14 5 6 370.519 55.9873 13
14 5 7 555.287 74.4732 3
14 5 7 483.089 59.5405 13
14 5 8 218.296 36.5095 26
14 5 8 511.541 68.8747 3
14 5 9 712.099 55.5033 26
14 5 9 1237.99 79.6599 3
14 5 10 302.819 57.4561 3
14 5 10 208.121 49.2306 13
14 5 11 2241.49 113.571 13
14 5 11 2579.33 115.006 3
14 6 -2 315.060 53.5344 3
14 6 -1 604.576 65.6935 3
14 6 0 80.6936 56.9497 3
14 6 1 482.798 43.8419 13
14 6 1 488.479 67.8617 3
14 6 2-22.8812 37.1525 13
14 6 3 246.236 44.3143 13
14 6 4-111.077 65.6853 3
14 6 4 112.466 42.7981 13
14 6 5 127.058 64.9134 3
14 6 5 159.257 47.2362 13
14 6 6 171.435 64.9230 3
14 6 6 205.227 48.8537 13
14 6 7 32.6667 60.1076 3
14 6 7 106.544 47.4808 13
14 6 8 1.49357 31.0626 26
14 6 8 110.792 61.0749 3
14 6 8 100.512 47.4815 13
14 6 9 238.132 36.7133 26
14 6 9 404.093 61.7063 3
14 6 10 486.099 44.9033 26
14 6 10 832.695 65.0714 3
14 7 0 16.3963 50.8961 3
14 7 1 183.064 55.9195 3
14 7 2 33.3637 58.1069 3
14 7 2 58.0917 32.0733 13
14 7 3 801.974 57.7091 13
14 7 4 170.381 40.7546 13
14 7 5 1367.07 96.5220 3
14 7 5 1493.71 85.3559 13
14 7 6 231.310 63.0024 3
14 7 6 382.997 50.0463 13
14 7 7 911.418 75.1940 3
14 7 7 759.900 63.0216 13
14 7 8 631.508 64.3511 3
14 7 8 512.025 53.5394 13
15 1 3 643.833 51.2036 13
15 1 3 772.005 44.6490 17
15 1 4 511.837 46.3549 13
15 1 4 501.270 36.3278 17
15 2 3 1280.64 69.3125 13
15 2 3 1158.44 60.9643 17
15 2 4 937.899 62.0096 13
0 0 0 0.00 0.00 0
TITL sbd24013 in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184 12.570810 14.875681 23.138325 84.3922 82.2909 85.6862
ZERR 2.00 0.000298 0.000450 0.000683 0.0025 0.0022 0.0022
LATT 1
SFAC C H N O Cl Cu Ir
UNIT 142.00 174.00 18.00 4.00 8.00 20.00 6.00
REM CrysAlisPro recorded range (K): Min=109.9; max=111.0; aver:110.5
TEMP -163
SIZE 0.06 0.11 0.15
TREF
HKLF 4
END
;
_shelx_hkl_checksum 84382
_shelx_res_file
;
TITL sbd24013_a.res in P-1
sbd24013.res
created by SHELXL-2018/3 at 09:32:59 on 29-May-2024
REM Old TITL sbd24013 in P1
REM SHELXT solution in P-1: R1 0.149, Rweak 0.011, Alpha 0.060
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C70 N9 Cl14 Cu2
CELL 1.54184 12.57081 14.875681 23.138325 84.3922 82.2909 85.6862
ZERR 2 0.000298 0.00045 0.000683 0.0025 0.0022 0.0022
LATT 1
SFAC C H Cl Cu Ir N O
UNIT 141.176 168.702 8 20 6 18 3.176
EADP C72 C70
L.S. 12 0 0
PLAN 60
SIZE 0.074 0.117 0.153
TEMP -162.6(8)
CONF
BOND
list 4
MORE -1
BOND $H
ABIN
fmap 2 53
acta
REM
REM
REM
WGHT 0.042700 57.021999
FVAR 0.48680 0.60055 0.58785
C1 1 1.031758 0.306148 0.681681 11.00000 0.02856 0.03396 =
0.04176 -0.00684 -0.00617 0.00068
C2 1 1.155387 0.402803 0.637802 11.00000 0.03583 0.04501 =
0.06441 -0.00543 0.00428 -0.02361
AFIX 43
H2 2 1.197662 0.438919 0.608630 11.00000 -1.20000
AFIX 0
C3 1 1.162075 0.395232 0.694132 11.00000 0.02394 0.07090 =
0.05651 -0.01592 0.00139 -0.01430
AFIX 43
H3 2 1.209564 0.425577 0.713107 11.00000 -1.20000
AFIX 0
C4 1 1.074055 0.310738 0.783447 11.00000 0.03791 0.05044 =
0.04753 -0.02163 0.00010 -0.01441
C5 1 0.996789 0.360958 0.818230 11.00000 0.02931 0.06316 =
0.05238 -0.02149 -0.00183 -0.00906
C6 1 0.988446 0.336535 0.877949 11.00000 0.04502 0.08746 =
0.06138 -0.03072 0.00231 -0.00193
AFIX 43
H6 2 0.939332 0.370857 0.903401 11.00000 -1.20000
AFIX 0
C7 1 1.048758 0.264156 0.902047 11.00000 0.07844 0.08294 =
0.04251 -0.01930 -0.00218 -0.01852
C8 1 1.125655 0.219621 0.865692 11.00000 0.05239 0.07556 =
0.04962 -0.00542 -0.01661 0.00622
AFIX 43
H8 2 1.170636 0.172291 0.881957 11.00000 -1.20000
AFIX 0
C9 1 1.139288 0.241896 0.806032 11.00000 0.03275 0.06397 =
0.05362 -0.01343 -0.01305 -0.00501
C10 1 1.226133 0.191384 0.766460 11.00000 0.04244 0.05901 =
0.05454 -0.01857 -0.01231 0.00495
AFIX 137
H10A 2 1.255207 0.137970 0.788869 11.00000 -1.50000
H10B 2 1.284078 0.231426 0.751748 11.00000 -1.50000
H10C 2 1.194777 0.172379 0.733399 11.00000 -1.50000
AFIX 0
C11 1 1.032712 0.236587 0.967979 11.00000 0.13067 0.14337 =
0.04902 -0.00897 0.00599 0.02602
AFIX 137
H11A 2 1.052659 0.285620 0.988977 11.00000 -1.50000
H11B 2 1.078120 0.181718 0.976591 11.00000 -1.50000
H11C 2 0.957085 0.224777 0.980575 11.00000 -1.50000
AFIX 0
C12 1 0.930604 0.438750 0.793853 11.00000 0.05422 0.05977 =
0.07534 -0.03227 -0.01857 0.00616
AFIX 137
H12A 2 0.861173 0.418332 0.787373 11.00000 -1.50000
H12B 2 0.968202 0.463813 0.756583 11.00000 -1.50000
H12C 2 0.918737 0.485468 0.821509 11.00000 -1.50000
AFIX 0
C13 1 1.037807 0.343762 0.573154 11.00000 0.02904 0.03129 =
0.04458 0.00144 0.00120 -0.00729
C14 1 0.954157 0.405095 0.558419 11.00000 0.03127 0.02154 =
0.05115 0.00783 0.00710 -0.00929
C15 1 0.915948 0.398542 0.506154 11.00000 0.03059 0.03884 =
0.05842 0.01391 0.00064 0.00336
AFIX 43
H15 2 0.858738 0.439625 0.495576 11.00000 -1.20000
AFIX 0
C16 1 0.957393 0.334720 0.468525 11.00000 0.03949 0.03286 =
0.05391 0.00881 -0.00858 -0.01262
C17 1 1.041000 0.276306 0.483449 11.00000 0.03694 0.03214 =
0.04390 -0.00169 -0.00059 -0.00834
AFIX 43
H17 2 1.070598 0.232705 0.457394 11.00000 -1.20000
AFIX 0
C18 1 1.084431 0.279081 0.536482 11.00000 0.02913 0.02276 =
0.04538 0.00602 0.00355 -0.00866
C19 1 1.173850 0.211954 0.551532 11.00000 0.03453 0.04225 =
0.04343 -0.00120 -0.00159 0.00136
AFIX 137
H19A 2 1.193399 0.222273 0.589841 11.00000 -1.50000
H19B 2 1.236496 0.219280 0.521718 11.00000 -1.50000
H19C 2 1.150074 0.150453 0.552869 11.00000 -1.50000
AFIX 0
C20 1 0.908005 0.326865 0.412687 11.00000 0.06423 0.05585 =
0.06210 0.00033 -0.02062 0.00068
AFIX 137
H20A 2 0.915440 0.383296 0.387246 11.00000 -1.50000
H20B 2 0.831607 0.315697 0.422700 11.00000 -1.50000
H20C 2 0.945217 0.276554 0.392219 11.00000 -1.50000
AFIX 0
C21 1 0.901730 0.474182 0.598660 11.00000 0.04272 0.02626 =
0.06720 0.00225 0.00156 -0.00536
AFIX 137
H21A 2 0.945474 0.477558 0.630305 11.00000 -1.50000
H21B 2 0.829769 0.456311 0.615340 11.00000 -1.50000
H21C 2 0.895905 0.533535 0.576465 11.00000 -1.50000
AFIX 0
C22 1 0.507127 0.525026 0.757620 11.00000 0.02603 0.01966 =
0.05162 -0.00718 -0.00142 -0.00032
C23 1 0.478591 0.677532 0.754133 11.00000 0.05007 0.03165 =
0.07656 -0.01123 -0.00240 -0.00200
AFIX 43
H23 2 0.475773 0.739295 0.739084 11.00000 -1.20000
AFIX 0
C24 1 0.452005 0.645848 0.809946 11.00000 0.05341 0.03946 =
0.06949 -0.01242 -0.00048 0.01345
AFIX 43
H24 2 0.425422 0.680157 0.841955 11.00000 -1.20000
AFIX 0
C25 1 0.447461 0.491877 0.864573 11.00000 0.06586 0.04626 =
0.05359 -0.01713 0.00936 -0.00078
C26 1 0.348190 0.457463 0.877921 11.00000 0.05595 0.04344 =
0.06410 -0.01352 0.01746 -0.01025
C27 1 0.334682 0.396664 0.927604 11.00000 0.10618 0.05741 =
0.09825 -0.01572 0.05738 -0.01383
AFIX 43
H27 2 0.267293 0.370551 0.937888 11.00000 -1.20000
AFIX 0
C28 1 0.416447 0.372025 0.963398 11.00000 0.11688 0.06961 =
0.06715 -0.01089 0.01877 0.00589
C29 1 0.511936 0.410907 0.949141 11.00000 0.10830 0.06614 =
0.05905 -0.02032 -0.00715 0.01222
AFIX 43
H29 2 0.566822 0.395811 0.973570 11.00000 -1.20000
AFIX 0
C30 1 0.532350 0.472039 0.900073 11.00000 0.07029 0.05283 =
0.05313 -0.01241 -0.01054 0.00464
C31 1 0.640131 0.510154 0.884167 11.00000 0.06334 0.06797 =
0.08538 -0.01337 -0.01884 -0.00249
AFIX 137
H31A 2 0.671998 0.516138 0.919895 11.00000 -1.50000
H31B 2 0.631953 0.569782 0.862576 11.00000 -1.50000
H31C 2 0.687115 0.469535 0.859602 11.00000 -1.50000
AFIX 0
C32 1 0.396780 0.301031 1.015561 11.00000 0.24981 0.08842 =
0.08347 0.02217 0.04796 0.01867
AFIX 137
H32A 2 0.459982 0.293309 1.036595 11.00000 -1.50000
H32B 2 0.383977 0.243251 1.001480 11.00000 -1.50000
H32C 2 0.333790 0.321082 1.042001 11.00000 -1.50000
AFIX 0
C33 1 0.261722 0.482398 0.840329 11.00000 0.05274 0.08707 =
0.10506 -0.02189 0.01414 -0.02459
AFIX 137
H33A 2 0.289867 0.474198 0.799465 11.00000 -1.50000
H33B 2 0.236542 0.545832 0.843845 11.00000 -1.50000
H33C 2 0.201697 0.443617 0.852873 11.00000 -1.50000
AFIX 0
C34 1 0.537276 0.611834 0.659770 11.00000 0.03103 0.02743 =
0.06364 0.00474 0.00270 -0.00346
C35 1 0.455749 0.606975 0.625138 11.00000 0.03161 0.02945 =
0.07033 0.01123 -0.00489 -0.00118
C36 1 0.483701 0.609922 0.565070 11.00000 0.03958 0.03411 =
0.07614 0.00909 -0.02343 -0.00722
AFIX 43
H36 2 0.429176 0.606813 0.540731 11.00000 -1.20000
AFIX 0
C37 1 0.589342 0.617299 0.539558 11.00000 0.05367 0.02676 =
0.06484 0.00520 -0.00036 0.00351
C38 1 0.667510 0.626118 0.576084 11.00000 0.03935 0.02707 =
0.06730 0.00570 0.00399 0.00049
AFIX 43
H38 2 0.739490 0.633667 0.558659 11.00000 -1.20000
AFIX 0
C39 1 0.645099 0.624375 0.635671 11.00000 0.03739 0.01871 =
0.06518 0.00187 -0.00179 -0.00431
C40 1 0.730227 0.634004 0.674936 11.00000 0.04065 0.04239 =
0.06802 -0.00723 0.00105 -0.00467
AFIX 137
H40A 2 0.737606 0.578455 0.700968 11.00000 -1.50000
H40B 2 0.708924 0.685306 0.698412 11.00000 -1.50000
H40C 2 0.799155 0.644472 0.650800 11.00000 -1.50000
AFIX 0
C41 1 0.617901 0.614463 0.474724 11.00000 0.06098 0.04745 =
0.07150 0.00087 -0.00875 -0.00691
AFIX 137
H41A 2 0.557918 0.642068 0.454760 11.00000 -1.50000
H41B 2 0.632283 0.551431 0.465523 11.00000 -1.50000
H41C 2 0.682175 0.648037 0.461501 11.00000 -1.50000
AFIX 0
C42 1 0.341485 0.595352 0.653581 11.00000 0.03291 0.05283 =
0.08485 0.01606 -0.02129 -0.00571
AFIX 137
H42A 2 0.340175 0.542898 0.682740 11.00000 -1.50000
H42B 2 0.296246 0.585810 0.623645 11.00000 -1.50000
H42C 2 0.314001 0.649819 0.672788 11.00000 -1.50000
AFIX 0
C43 1 0.594311 0.001386 0.723773 11.00000 0.02938 0.02280 =
0.03567 0.00287 -0.00147 0.01005
C44 1 0.455306 -0.081796 0.766683 11.00000 0.02346 0.02441 =
0.05674 0.00362 -0.00569 -0.01051
AFIX 43
H44 2 0.408741 -0.114083 0.795879 11.00000 -1.20000
AFIX 0
C45 1 0.444371 -0.067515 0.709642 11.00000 0.02843 0.01798 =
0.04933 0.00373 -0.00401 -0.01063
AFIX 43
H45 2 0.389201 -0.087726 0.690686 11.00000 -1.20000
AFIX 0
C46 1 0.548034 0.015842 0.621966 11.00000 0.02475 0.02407 =
0.04111 -0.00319 -0.00887 -0.00125
C47 1 0.492602 0.096667 0.603716 11.00000 0.01637 0.03291 =
0.04311 -0.00705 -0.01006 -0.00510
C48 1 0.517701 0.130248 0.546032 11.00000 0.02480 0.03334 =
0.04042 -0.00576 -0.00998 -0.00002
AFIX 43
H48 2 0.481170 0.184933 0.532557 11.00000 -1.20000
AFIX 0
C49 1 0.593579 0.087805 0.507090 11.00000 0.03427 0.03635 =
0.04035 -0.00754 -0.01094 -0.00913
C50 1 0.641327 0.005325 0.526588 11.00000 0.02416 0.04323 =
0.04292 -0.01133 -0.01010 -0.00628
AFIX 43
H50 2 0.691616 -0.025935 0.499970 11.00000 -1.20000
AFIX 0
C51 1 0.618407 -0.033040 0.583329 11.00000 0.02974 0.03722 =
0.04998 -0.01780 -0.01187 0.00037
C52 1 0.671112 -0.123685 0.602335 11.00000 0.04348 0.03370 =
0.05560 -0.01418 -0.02007 0.01068
AFIX 137
H52A 2 0.651164 -0.137681 0.644496 11.00000 -1.50000
H52B 2 0.749424 -0.121611 0.593771 11.00000 -1.50000
H52C 2 0.646965 -0.170613 0.581079 11.00000 -1.50000
AFIX 0
C53 1 0.623455 0.130789 0.445945 11.00000 0.03590 0.05020 =
0.04266 -0.00624 -0.00752 -0.00669
AFIX 137
H53A 2 0.666502 0.182602 0.447360 11.00000 -1.50000
H53B 2 0.557915 0.151384 0.428601 11.00000 -1.50000
H53C 2 0.665387 0.086350 0.422088 11.00000 -1.50000
AFIX 0
C54 1 0.412971 0.145524 0.645567 11.00000 0.02133 0.02604 =
0.04913 -0.00327 0.00133 -0.00155
AFIX 137
H54A 2 0.400305 0.208239 0.629448 11.00000 -1.20000
H54B 2 0.441272 0.144947 0.683067 11.00000 -1.20000
H54C 2 0.345150 0.115406 0.651616 11.00000 -1.20000
AFIX 0
C55 1 0.584119 -0.040391 0.831397 11.00000 0.03183 0.03688 =
0.04393 0.01324 -0.00612 -0.01101
C56 1 0.660102 -0.109756 0.848344 11.00000 0.03182 0.05873 =
0.06106 0.03484 -0.01580 -0.02140
C57 1 0.693299 -0.106963 0.901809 11.00000 0.04589 0.09017 =
0.06250 0.04088 -0.01032 -0.01283
AFIX 43
H57 2 0.742674 -0.153961 0.914412 11.00000 -1.20000
AFIX 0
C58 1 0.659942 -0.040644 0.938513 11.00000 0.05195 0.13815 =
0.03967 0.03856 -0.02012 -0.03356
C59 1 0.583576 0.024072 0.921099 11.00000 0.04995 0.09823 =
0.03524 0.00478 0.00756 -0.02683
AFIX 43
H59 2 0.556086 0.068366 0.947083 11.00000 -1.20000
AFIX 0
C60 1 0.545217 0.027622 0.867873 11.00000 0.04039 0.05335 =
0.03373 0.00924 0.00156 -0.01718
C61 1 0.461134 0.097483 0.850655 11.00000 0.04324 0.04426 =
0.04989 -0.00489 0.01176 -0.01077
AFIX 137
H61A 2 0.390286 0.072385 0.859379 11.00000 -1.50000
H61B 2 0.475601 0.115596 0.808619 11.00000 -1.50000
H61C 2 0.462246 0.150389 0.872649 11.00000 -1.50000
AFIX 0
C62 1 0.703776 -0.041020 0.996786 11.00000 0.05871 0.22069 =
0.05475 0.02134 -0.02700 -0.03765
AFIX 137
H62A 2 0.753787 -0.094116 1.001953 11.00000 -1.50000
H62B 2 0.644139 -0.043313 1.028752 11.00000 -1.50000
H62C 2 0.741609 0.014128 0.997153 11.00000 -1.50000
AFIX 0
C63 1 0.695840 -0.186553 0.809711 11.00000 0.03613 0.04717 =
0.09860 0.01995 -0.01301 -0.00216
AFIX 137
H63A 2 0.746911 -0.164800 0.776410 11.00000 -1.50000
H63B 2 0.633048 -0.207639 0.795326 11.00000 -1.50000
H63C 2 0.730553 -0.236625 0.832544 11.00000 -1.50000
AFIX 0
C64 1 0.928494 0.032535 0.879992 11.00000 0.05254 0.08447 =
0.04208 0.00896 -0.01340 0.02014
AFIX 43
H64 2 0.860623 0.065569 0.883887 11.00000 -1.20000
AFIX 0
C65 1 0.978899 0.010358 0.928680 11.00000 0.05990 0.09728 =
0.03904 -0.00900 -0.00893 0.02077
AFIX 43
H65 2 0.944111 0.027837 0.965277 11.00000 -1.20000
AFIX 0
C66 1 1.120887 -0.049383 0.873854 11.00000 0.07375 0.13905 =
0.06066 0.00447 -0.01487 0.03739
AFIX 43
H66 2 1.191030 -0.078550 0.870261 11.00000 -1.20000
AFIX 0
C67 1 1.074899 -0.025742 0.824649 11.00000 0.05384 0.10262 =
0.05446 -0.00108 -0.01157 0.03977
AFIX 43
H67 2 1.115069 -0.033749 0.787502 11.00000 -1.20000
AFIX 0
C68 1 0.924965 0.068347 0.501510 11.00000 0.02303 0.02745 =
0.04473 -0.01123 -0.00649 -0.00134
AFIX 43
H68 2 0.871317 0.116840 0.501075 11.00000 -1.20000
AFIX 0
C69 1 0.972039 0.037503 0.448948 11.00000 0.02721 0.03607 =
0.03751 -0.00106 -0.00322 0.00062
AFIX 43
H69 2 0.950812 0.065952 0.413353 11.00000 -1.20000
AFIX 0
CL1 3 0.928839 -0.189624 0.684660 11.00000 0.04573 0.03306 =
0.10295 -0.00833 -0.00841 0.00929
CL2 3 1.182964 -0.012639 0.665835 11.00000 0.02985 0.05099 =
0.06312 -0.01648 -0.01206 0.01183
CL3 3 0.718298 0.237907 0.878642 11.00000 0.04482 0.04977 =
0.03396 -0.00364 -0.00239 0.00427
CL4 3 0.684499 0.299375 0.552280 11.00000 0.04279 0.03935 =
0.03818 0.00573 -0.01081 -0.00688
CU1 4 0.609763 0.361709 0.630008 11.00000 0.03740 0.03149 =
0.04657 0.00225 -0.00991 -0.00047
CU2 4 0.615232 0.313632 0.819643 11.00000 0.03603 0.03570 =
0.04350 -0.00348 -0.00186 0.00007
CU3 4 0.603707 0.225422 0.723502 11.00000 0.02424 0.02392 =
0.04377 0.00032 -0.00412 -0.00211
CU4 4 0.747248 0.334903 0.712043 11.00000 0.02663 0.02566 =
0.04119 -0.00064 -0.00221 -0.00337
CU5 4 0.765413 0.194263 0.785956 11.00000 0.02718 0.03081 =
0.03311 -0.00132 -0.00345 -0.00080
CU6 4 0.749206 0.221041 0.631615 11.00000 0.02663 0.02718 =
0.03421 0.00231 -0.00500 -0.00268
CU7 4 0.900032 0.062431 0.759108 11.00000 0.02522 0.03209 =
0.03735 0.00158 -0.00907 -0.00089
CU8 4 0.846971 -0.061688 0.698733 11.00000 0.03051 0.02719 =
0.04961 -0.00123 -0.00665 0.00244
CU9 4 1.057629 0.090765 0.678506 11.00000 0.02389 0.03642 =
0.04563 -0.00566 -0.00550 0.00345
CU10 4 0.887943 0.083229 0.628022 11.00000 0.02376 0.02838 =
0.03441 -0.00346 -0.00087 -0.00159
IR1 5 0.534897 0.395591 0.732847 11.00000 0.02809 0.02377 =
0.04986 -0.00182 -0.00544 -0.00047
IR2 5 0.722394 0.078732 0.711168 11.00000 0.02062 0.02220 =
0.03170 0.00161 -0.00376 -0.00222
IR3 5 0.913364 0.217911 0.693214 11.00000 0.02007 0.02605 =
0.03278 -0.00204 -0.00277 -0.00277
N1 6 1.087459 0.334978 0.721285 11.00000 0.02988 0.03809 =
0.04995 -0.00708 0.00293 -0.01214
N2 6 1.073855 0.347477 0.628331 11.00000 0.02496 0.03506 =
0.04666 -0.00481 0.00167 -0.00730
N3 6 0.970728 0.009710 0.827896 11.00000 0.03553 0.05565 =
0.03939 0.00208 -0.01339 0.00417
N4 6 1.073099 -0.033956 0.927033 11.00000 0.06358 0.13709 =
0.04650 -0.00137 -0.01485 0.02803
N5 6 0.471576 0.550877 0.811522 11.00000 0.04317 0.03452 =
0.05710 -0.00799 -0.00272 -0.00163
N6 6 0.510787 0.604302 0.722470 11.00000 0.04049 0.02664 =
0.05713 -0.00432 -0.00072 -0.00076
N7 6 0.548141 -0.040394 0.775598 11.00000 0.03314 0.02994 =
0.03715 0.00342 -0.00191 -0.00479
N8 6 0.531140 -0.016458 0.683306 11.00000 0.01468 0.02309 =
0.04707 0.00277 -0.00671 -0.00407
N9 6 0.952825 0.031856 0.552889 11.00000 0.02489 0.02579 =
0.04101 -0.00701 -0.00025 -0.00310
O1 7 0.665752 0.201398 1.108243 11.00000 0.10967 0.09339 =
0.06638 -0.00112 0.01230 0.01274
PART 1
AFIX 83
H1A 2 0.631550 0.174657 1.137841 21.00000 -1.50000
AFIX 83
PART 2
H1B 2 0.713511 0.172916 1.126141 -21.00000 -1.50000
AFIX 0
PART 1
C71 1 0.789048 0.380634 1.027284 31.00000 0.08555 0.07533 =
0.06148 0.00775 0.01534 0.03161
AFIX 137
H71A 2 0.841724 0.365036 0.994000 31.00000 -1.50000
H71B 2 0.795794 0.443441 1.034988 31.00000 -1.50000
H71C 2 0.716331 0.373815 1.018157 31.00000 -1.50000
AFIX 0
O2 7 0.808056 0.322887 1.076904 31.00000 0.10858 0.06982 =
0.06340 -0.00784 -0.02572 -0.00170
AFIX 147
H2A 2 0.777651 0.274561 1.076662 31.00000 -1.50000
AFIX 0
C70 1 0.636635 0.169252 1.055842 21.00000 0.18888 0.17542 =
0.07528 0.00731 -0.04429 -0.07439
AFIX 137
H70A 2 0.687774 0.189291 1.022099 21.00000 -1.50000
H70B 2 0.563992 0.193702 1.049769 21.00000 -1.50000
H70C 2 0.638408 0.102980 1.060148 21.00000 -1.50000
AFIX 0
PART 2
C72 1 0.711244 0.226827 1.046802 -21.00000 0.18888 0.17542 =
0.07528 0.00731 -0.04429 -0.07439
AFIX 137
H72A 2 0.661064 0.213192 1.020360 -21.00000 -1.50000
H72B 2 0.780038 0.192371 1.037713 -21.00000 -1.50000
H72C 2 0.722683 0.291715 1.041743 -21.00000 -1.50000
AFIX 0
HKLF 4
REM sbd24013_a.res in P-1
REM wR2 = 0.1336, GooF = S = 1.084, Restrained GooF = 1.084 for all data
REM R1 = 0.0537 for 13473 Fo > 4sig(Fo) and 0.0599 for all 15184 data
REM 919 parameters refined using 0 restraints
END
WGHT 0.0428 56.8288
REM Highest difference peak 3.008, deepest hole -2.565, 1-sigma level 0.182
Q1 1 0.5241 0.3961 0.7773 11.00000 0.05 3.01
Q2 1 0.7186 0.0962 0.7402 11.00000 0.05 2.98
Q3 1 0.9098 0.2534 0.7185 11.00000 0.05 2.78
Q4 1 0.5384 0.4197 0.7632 11.00000 0.05 2.77
Q5 1 0.9466 0.2228 0.6591 11.00000 0.05 2.68
Q6 1 0.8998 0.2178 0.7355 11.00000 0.05 2.61
Q7 1 0.7574 0.0755 0.6770 11.00000 0.05 2.27
Q8 1 0.5702 0.3948 0.6887 11.00000 0.05 1.83
Q9 1 0.7181 0.2653 0.6960 11.00000 0.05 1.31
Q10 1 0.9326 -0.1971 0.7237 11.00000 0.05 1.25
Q11 1 0.8340 -0.0580 0.7378 11.00000 0.05 1.16
Q12 1 0.5222 0.3240 0.7163 11.00000 0.05 1.12
Q13 1 0.6039 0.3268 0.8614 11.00000 0.05 1.10
Q14 1 0.8110 0.2804 0.8408 11.00000 0.05 1.07
Q15 1 0.9241 0.0669 0.7203 11.00000 0.05 1.06
Q16 1 0.8930 0.0559 0.7998 11.00000 0.05 1.06
Q17 1 0.7607 0.2159 0.8213 11.00000 0.05 1.05
Q18 1 0.7438 0.2581 0.6689 11.00000 0.05 1.05
Q19 1 0.6338 0.3545 0.8414 11.00000 0.05 1.04
Q20 1 0.9083 0.1453 0.6663 11.00000 0.05 1.03
Q21 1 0.7421 0.2293 0.6755 11.00000 0.05 1.00
Q22 1 0.7541 0.0022 0.7591 11.00000 0.05 0.99
Q23 1 0.5879 0.2384 0.7623 11.00000 0.05 0.99
Q24 1 0.7555 0.3768 0.7375 11.00000 0.05 0.96
Q25 1 0.8619 0.0963 0.6625 11.00000 0.05 0.95
Q26 1 0.7788 0.2410 0.8028 11.00000 0.05 0.90
Q27 1 0.7836 0.0027 0.6445 11.00000 0.05 0.89
Q28 1 0.6632 0.3558 0.5833 11.00000 0.05 0.89
Q29 1 1.0699 0.1356 0.6975 11.00000 0.05 0.89
Q30 1 0.7415 0.3362 0.7570 11.00000 0.05 0.88
Q31 1 0.6026 0.6014 0.8807 11.00000 0.05 0.87
Q32 1 0.7484 0.1874 0.8382 11.00000 0.05 0.87
Q33 1 0.8403 0.2748 0.6012 11.00000 0.05 0.84
Q34 1 0.6751 0.2862 0.5992 11.00000 0.05 0.80
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13 -6 8 1.1081 0.2077
13 -6 9 -1.0320 0.1205
13 -6 10 -1.2966 -0.1955
13 -5 0 -0.4875 -1.1249
13 -5 1 -0.8252 -2.7058
13 -5 2 -0.3763 -0.7502
13 -5 3 1.6639 0.7550
13 -5 4 1.8265 0.2888
13 -5 5 0.1884 0.9130
13 -5 6 1.4544 1.0547
13 -5 7 1.6281 -0.2628
13 -5 8 -1.2533 -0.3004
13 -5 9 -1.2540 -0.0473
13 -5 10 -0.4864 -0.4115
13 -5 11 -0.4341 -0.0931
13 -5 12 1.1127 0.1347
13 -4 0 -0.3244 -1.6985
13 -4 1 -0.2498 0.1717
13 -4 2 -0.4517 1.6274
13 -4 3 0.4380 0.5739
13 -4 4 1.3128 0.4983
13 -4 5 1.3037 0.3537
13 -4 6 -0.4750 -1.0254
13 -4 7 -2.7837 -0.5699
13 -4 8 -1.4881 0.4214
13 -4 9 -0.0935 -0.1212
13 -4 10 -0.6360 0.0299
13 -4 11 1.5956 0.4052
13 -4 12 2.0549 0.0514
13 -4 13 -0.6844 0.0755
13 -3 0 -0.3669 -0.4459
13 -3 1 -1.3966 1.6962
13 -3 2 0.8561 0.6918
13 -3 3 2.7008 -0.1581
13 -3 4 -0.3181 0.0449
13 -3 5 -3.6904 -0.5789
13 -3 6 -3.0020 -0.2910
13 -3 7 -0.2166 0.4623
13 -3 8 0.4404 -0.2175
13 -3 9 -0.5386 -0.3650
13 -3 10 1.6613 0.1847
13 -3 11 2.3277 -0.0603
13 -3 12 -1.8736 0.0258
13 -3 13 -1.7567 0.1285
13 -3 14 0.8234 -0.0880
13 -2 0 -0.4780 2.4523
13 -2 1 2.1180 1.2757
13 -2 2 3.3374 -0.9678
13 -2 3 0.0204 -0.5912
13 -2 4 -1.3558 -0.3250
13 -2 5 1.5980 -0.5144
13 -2 6 2.9393 0.0531
13 -2 7 1.5083 0.0621
13 -2 8 1.1107 -0.0647
13 -2 9 2.6912 0.3872
13 -2 10 2.2283 0.2837
13 -2 11 -1.9825 0.0286
13 -2 12 -2.0303 0.0319
13 -2 13 1.8421 -0.2409
13 -2 14 0.5339 -0.2973
13 -2 15 -1.2971 -0.4370
13 -1 0 1.3993 0.9554
13 -1 1 0.6933 -1.8959
13 -1 2 -1.7815 -1.1745
13 -1 3 -2.2547 0.3750
13 -1 4 -2.5400 -0.1204
13 -1 5 -4.3659 0.0451
13 -1 6 -4.1133 0.4858
13 -1 7 -1.0520 0.0051
13 -1 8 0.0556 -0.0188
13 -1 9 -1.7279 0.1687
13 -1 10 -3.4312 -0.1119
13 -1 11 -1.9814 -0.1134
13 -1 12 1.8259 0.0029
13 -1 13 1.2994 -0.0988
13 -1 14 -1.4791 -0.0751
13 -1 15 0.1605 0.3364
13 -1 16 1.5173 0.9262
13 0 0 -1.8376 -1.9918
13 0 1 -1.3914 -1.7970
13 0 2 0.4073 0.7291
13 0 3 -1.3821 0.2555
13 0 4 -1.4948 -0.3002
13 0 5 4.7448 0.5073
13 0 6 9.0196 0.1558
13 0 7 5.5809 -0.0900
13 0 8 0.7877 0.3302
13 0 9 0.5086 -0.0475
13 0 10 2.1084 -0.3536
13 0 11 2.6823 -0.0888
13 0 12 1.1042 -0.2134
13 0 13 -1.8629 -0.2752
13 0 14 -1.3636 0.1656
13 0 15 0.6495 0.3705
13 0 16 -0.5977 -0.2059
13 1 0 1.5518 -2.0265
13 1 1 3.3444 1.4432
13 1 2 -0.8205 1.6927
13 1 3 -1.6548 -0.0209
13 1 4 4.4469 0.5777
13 1 5 3.8292 0.4995
13 1 6 -4.6465 -0.3002
13 1 7 -8.3648 -0.0488
13 1 8 -5.1298 -0.1931
13 1 9 -1.6789 -0.3087
13 1 10 -1.3376 0.3028
13 1 11 -1.8881 0.3222
13 1 12 -1.8373 0.0828
13 1 13 -0.6322 0.3322
13 1 14 1.3891 0.2879
13 1 15 1.0924 -0.1077
13 1 16 0.0558 -0.3224
13 2 0 1.8938 1.4961
13 2 1 -2.3158 2.3035
13 2 2 -2.8962 -0.5837
13 2 3 2.3077 -0.6311
13 2 4 1.1840 0.1370
13 2 5 -4.2852 -0.7194
13 2 6 -2.6899 -0.4742
13 2 7 2.2421 -0.0093
13 2 8 4.5473 -0.1569
13 2 9 4.2058 0.0440
13 2 10 2.1369 -0.2204
13 2 11 1.2554 -0.6267
13 2 12 1.0574 -0.2817
13 2 13 0.3558 -0.0753
13 2 14 0.0090 -0.1110
13 2 15 -0.3503 0.0472
13 2 16 -0.2652 0.1206
13 3 0 -2.0375 2.5764
13 3 1 -2.3834 -0.3025
13 3 2 1.0312 -1.3705
13 3 3 0.9670 0.0163
13 3 4 -0.6727 -0.3919
13 3 5 0.7329 -0.4592
13 3 6 1.2561 0.2683
13 3 7 0.3572 -0.0041
13 3 8 0.5238 0.0295
13 3 9 -1.7194 0.3182
13 3 10 -3.4267 0.3258
13 3 11 -1.9479 0.6913
13 3 12 -1.4667 0.7201
13 3 13 -0.3850 0.2917
13 3 14 1.1460 0.1932
13 3 15 0.3293 -0.0093
13 3 16 -0.2936 -0.2739
13 4 0 -1.3280 0.0473
13 4 1 1.1695 -2.2687
13 4 2 1.3345 -0.8503
13 4 3 1.7735 0.2624
13 4 4 0.0343 0.0253
13 4 5 -2.8126 0.4838
13 4 6 -1.9372 0.3686
13 4 7 1.4043 0.2423
13 4 8 0.6510 0.5650
13 4 9 -1.2784 0.0838
13 4 10 1.2268 -0.4177
13 4 11 2.3129 -0.5034
13 4 12 1.3928 -0.6499
13 4 13 1.7009 -0.3771
13 4 14 0.0801 -0.0965
13 4 15 -0.8399 -0.2945
13 4 16 0.4376 -0.1469
13 5 0 1.6876 -2.4844
13 5 1 0.6080 -1.4258
13 5 2 2.3911 1.3761
13 5 3 -0.3756 0.7814
13 5 4 -2.9540 0.0254
13 5 5 1.4657 0.2767
13 5 6 4.4013 0.0332
13 5 7 1.6561 -0.0179
13 5 8 -1.0203 -0.3357
13 5 9 -0.1787 -0.6359
13 5 10 -0.1781 0.0305
13 5 11 -2.1698 0.4719
13 5 12 -1.5367 0.3106
13 5 13 -0.6079 0.1810
13 5 14 -0.6307 -0.1807
13 5 15 0.1188 -0.2437
13 5 16 -0.7824 0.2464
13 6 0 1.0547 -1.2757
13 6 1 2.4211 2.0041
13 6 2 -1.3620 1.2606
13 6 3 -4.1327 -0.4799
13 6 4 0.3876 0.3552
13 6 5 0.1747 0.1617
13 6 6 -3.3758 -0.5411
13 6 7 -2.0133 -0.1244
13 6 8 -0.8154 -0.0573
13 6 9 -1.4384 0.0423
13 6 10 -0.8997 0.1245
13 6 11 1.2941 -0.5020
13 6 12 2.8443 -0.4681
13 6 13 1.5420 0.1800
13 6 14 -0.1130 0.3462
13 6 15 -0.7658 0.4948
13 7 0 -2.0597 1.5860
13 7 1 -4.8280 1.2290
13 7 2 -4.2572 -0.6250
13 7 3 1.5161 0.0211
13 7 4 1.3879 -0.2295
13 7 5 0.0638 -1.2681
13 7 6 4.5172 0.0719
13 7 7 2.9886 0.5406
13 7 8 -1.9948 -0.5387
13 7 9 -0.2108 -0.3313
13 7 10 2.1983 0.1662
13 7 11 1.3988 0.5141
13 7 12 -0.4849 1.0580
13 7 13 -1.8828 0.3147
13 7 14 -1.0040 -0.7074
13 8 0 -1.4133 0.5306
13 8 1 1.9296 -0.6936
13 8 2 5.3718 -0.7775
13 8 3 2.9187 -0.5548
13 8 4 0.7723 -0.9070
13 8 5 2.9062 0.6882
13 8 6 -1.1857 1.1396
13 8 7 -6.4363 -0.8555
13 8 8 -1.2966 -0.4169
13 8 9 3.1755 1.2776
13 8 10 1.2565 0.8267
13 8 11 0.0994 -0.0517
13 8 12 -0.5059 -0.7948
13 9 0 2.9359 -0.0886
13 9 1 2.2720 -0.5706
13 9 2 -0.8838 0.2484
13 9 3 -2.2359 0.3304
13 9 4 -1.2645 0.6482
13 9 5 -3.2528 0.7293
13 9 6 -4.6484 -0.8713
13 9 7 0.4879 -0.3813
13 9 8 3.5396 1.5807
13 9 9 0.5761 0.3502
13 9 10 -0.8114 -1.4190
13 10 4 -0.4433 0.0740
13 10 5 0.6866 0.0959
14 -5 1 0.1028 -1.4656
14 -5 2 -0.1502 -1.1305
14 -5 3 0.5221 0.1327
14 -5 4 2.0074 0.2660
14 -4 0 -1.2531 -0.4855
14 -4 1 -0.5074 -0.5543
14 -4 2 -0.6539 0.7548
14 -4 3 -0.1564 0.5671
14 -4 4 1.2237 0.5729
14 -4 5 -0.0107 0.5165
14 -4 6 -2.9022 -1.2347
14 -4 7 -3.4989 -1.2436
14 -4 8 -0.8737 0.7759
14 -3 0 1.4539 -1.3672
14 -3 1 0.4702 0.4348
14 -3 2 0.5259 0.8541
14 -3 3 2.4542 0.1738
14 -3 4 0.8053 0.2368
14 -3 5 -2.7377 -0.3592
14 -3 6 -1.3099 -0.4315
14 -3 7 2.2443 0.7144
14 -3 8 2.0665 0.3874
14 -3 9 -0.2649 -0.6226
14 -3 10 0.4218 -0.3283
14 -2 0 -0.0836 1.1190
14 -2 1 -0.1163 1.6872
14 -2 2 1.1979 -0.1240
14 -2 3 -0.1732 -0.4927
14 -2 4 -1.8939 -0.1051
14 -2 5 0.2222 -0.6197
14 -2 6 1.8010 -0.3256
14 -2 7 -0.2958 0.1095
14 -2 8 -0.9029 -0.1699
14 -2 9 1.2050 0.0715
14 -2 10 1.6786 0.3613
14 -2 11 -1.2333 0.0920
14 -1 0 -0.5664 1.0470
14 -1 1 -0.5034 -0.6579
14 -1 2 -1.5710 -1.2419
14 -1 3 -1.2796 0.2529
14 -1 4 -1.1005 -0.1660
14 -1 5 -2.7582 -0.5569
14 -1 6 -3.1119 0.4899
14 -1 7 0.1894 0.4187
14 -1 8 2.2532 -0.0931
14 -1 9 -0.2858 0.0636
14 -1 10 -2.6163 -0.0873
14 -1 11 -1.6184 -0.2184
14 -1 12 1.0691 0.0735
14 0 0 -0.7280 -0.1861
14 0 1 -1.0989 -1.8147
14 0 2 1.9869 -0.0856
14 0 3 1.7857 0.2699
14 0 4 -0.3167 -0.6969
14 0 5 2.9704 0.4292
14 0 6 7.4632 0.7243
14 0 7 5.2797 -0.1423
14 0 8 -0.3965 0.0906
14 0 9 -1.6328 0.1250
14 0 10 1.0256 -0.2198
14 0 11 1.8815 0.0244
14 0 12 0.6512 0.0222
14 1 0 -0.5073 -2.1994
14 1 1 3.4193 -0.0248
14 1 2 1.4888 2.0067
14 1 3 -2.8043 0.4655
14 1 4 -0.9838 0.3934
14 1 5 0.5424 0.8958
14 1 6 -4.3757 -0.1759
14 1 7 -7.7819 -0.2507
14 1 8 -5.1123 -0.0360
14 1 9 -1.1046 -0.3130
14 1 10 -0.1689 0.1180
14 1 11 -1.2078 0.2906
14 1 12 -0.9122 0.0016
14 1 13 0.2144 0.1351
14 2 0 1.5437 0.0321
14 2 1 -0.5395 2.5110
14 2 2 -3.8159 0.2572
14 2 3 -1.5341 -1.4513
14 2 4 1.3323 -0.2410
14 2 5 0.8011 -0.3852
14 2 6 1.8577 -0.6111
14 2 7 4.4704 -0.0702
14 2 8 4.7929 -0.2620
14 2 9 3.9062 -0.1709
14 2 10 2.1239 -0.1360
14 2 11 0.8637 -0.5523
14 2 12 1.1266 -0.3457
14 2 13 0.1915 -0.0789
14 3 0 0.7924 2.3900
14 3 1 -1.2494 0.7415
14 3 2 0.2037 -1.6425
14 3 3 1.7171 -0.1989
14 3 4 2.3631 0.6669
14 3 5 1.4673 -0.1745
14 3 6 -1.5246 0.0404
14 3 7 -4.2050 0.0386
14 3 8 -3.3944 -0.0293
14 3 9 -2.2715 0.4771
14 3 10 -2.8977 0.5468
14 3 11 -1.7221 0.6975
14 3 12 -0.8328 0.8395
14 3 13 -1.1545 0.4506
14 4 0 -1.0171 0.6267
14 4 1 0.0274 -1.7748
14 4 2 -0.1727 -1.2837
14 4 3 1.6046 0.5549
14 4 4 0.7503 -0.1401
14 4 5 -3.3944 -0.3350
14 4 6 -2.7342 0.3124
14 4 7 2.0955 0.2044
14 4 8 4.2007 0.3848
14 4 9 2.3810 0.1905
14 4 10 1.5983 -0.5320
14 4 11 1.9624 -0.7167
14 4 12 0.7921 -0.7777
14 5 0 0.4491 -1.0105
14 5 1 -0.8470 -1.6056
14 5 2 1.6365 0.8543
14 5 3 1.5224 0.7494
14 5 4 -2.9808 -0.3663
14 5 5 -0.9345 0.5740
14 5 6 3.2350 0.4679
14 5 7 1.5500 -0.2815
14 5 8 -1.5110 -0.1852
14 5 9 -2.5815 -0.3301
14 5 10 -2.1440 -0.0567
14 5 11 -1.8531 0.5994
14 6 0 0.0824 -1.3348
14 6 1 2.0076 0.7852
14 6 2 0.7466 1.0571
14 6 3 -3.7884 -0.4900
14 6 4 -1.4012 0.6431
14 6 5 1.9855 0.8106
14 6 6 -0.8686 -0.9423
14 6 7 -1.2887 -0.4205
14 6 8 0.3530 0.4305
14 6 9 0.0485 -0.0353
14 6 10 0.8558 -0.0869
14 7 0 -1.4293 0.4679
14 7 1 -3.2579 0.5806
14 7 2 -4.0143 -0.3487
14 7 3 0.5215 0.5043
14 7 4 3.3580 0.5147
14 7 5 0.5054 -1.6732
14 7 6 0.7792 -0.7886
14 7 7 1.9038 1.0823
14 7 8 -1.4274 -0.1394
15 1 3 -1.2029 0.9402
15 1 4 -2.8619 0.0011
15 2 3 -1.7003 -1.5451
15 2 4 0.7564 -0.8104
0 0 0 0.0 0.0
;
_shelx_fab_checksum 58708
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C C1 1.0318(7) 0.3061(6) 0.6817(4) 0.035(2) Uani d 1 . .
C C2 1.1554(9) 0.4028(7) 0.6378(5) 0.048(3) Uani d 1 . .
H H2 1.197662 0.438919 0.608630 0.058 Uiso calc 1 . .
C C3 1.1621(8) 0.3952(8) 0.6941(5) 0.050(3) Uani d 1 . .
H H3 1.209564 0.425577 0.713107 0.060 Uiso calc 1 . .
C C4 1.0741(8) 0.3107(7) 0.7834(5) 0.044(2) Uani d 1 . .
C C5 0.9968(8) 0.3610(8) 0.8182(5) 0.047(3) Uani d 1 . .
C C6 0.9884(10) 0.3365(10) 0.8779(6) 0.064(3) Uani d 1 . .
H H6 0.939332 0.370857 0.903401 0.077 Uiso calc 1 . .
C C7 1.0488(12) 0.2642(10) 0.9020(5) 0.067(4) Uani d 1 . .
C C8 1.1257(10) 0.2196(10) 0.8657(5) 0.059(3) Uani d 1 . .
H H8 1.170636 0.172291 0.881957 0.071 Uiso calc 1 . .
C C9 1.1393(9) 0.2419(8) 0.8060(5) 0.049(3) Uani d 1 . .
C C10 1.2261(9) 0.1914(8) 0.7665(5) 0.051(3) Uani d 1 . .
H H10A 1.255207 0.137970 0.788869 0.076 Uiso calc 1 . .
H H10B 1.284078 0.231426 0.751748 0.076 Uiso calc 1 . .
H H10C 1.194777 0.172379 0.733399 0.076 Uiso calc 1 . .
C C11 1.0327(18) 0.2366(15) 0.9680(7) 0.111(7) Uani d 1 . .
H H11A 1.052659 0.285620 0.988977 0.167 Uiso calc 1 . .
H H11B 1.078120 0.181718 0.976591 0.167 Uiso calc 1 . .
H H11C 0.957085 0.224777 0.980575 0.167 Uiso calc 1 . .
C C12 0.9306(10) 0.4388(9) 0.7939(6) 0.061(3) Uani d 1 . .
H H12A 0.861173 0.418332 0.787373 0.091 Uiso calc 1 . .
H H12B 0.968202 0.463813 0.756583 0.091 Uiso calc 1 . .
H H12C 0.918737 0.485468 0.821509 0.091 Uiso calc 1 . .
C C13 1.0378(7) 0.3438(6) 0.5732(4) 0.036(2) Uani d 1 . .
C C14 0.9542(8) 0.4051(6) 0.5584(4) 0.036(2) Uani d 1 . .
C C15 0.9159(8) 0.3985(7) 0.5062(5) 0.045(3) Uani d 1 . .
H H15 0.858738 0.439625 0.495576 0.054 Uiso calc 1 . .
C C16 0.9574(8) 0.3347(7) 0.4685(5) 0.042(2) Uani d 1 . .
C C17 1.0410(8) 0.2763(6) 0.4834(4) 0.038(2) Uani d 1 . .
H H17 1.070598 0.232705 0.457394 0.045 Uiso calc 1 . .
C C18 1.0844(7) 0.2791(6) 0.5365(4) 0.033(2) Uani d 1 . .
C C19 1.1739(8) 0.2120(7) 0.5515(4) 0.041(2) Uani d 1 . .
H H19A 1.193399 0.222273 0.589841 0.061 Uiso calc 1 . .
H H19B 1.236496 0.219280 0.521718 0.061 Uiso calc 1 . .
H H19C 1.150074 0.150453 0.552869 0.061 Uiso calc 1 . .
C C20 0.9080(11) 0.3269(9) 0.4127(6) 0.060(3) Uani d 1 . .
H H20A 0.915440 0.383296 0.387246 0.090 Uiso calc 1 . .
H H20B 0.831607 0.315697 0.422700 0.090 Uiso calc 1 . .
H H20C 0.945217 0.276554 0.392219 0.090 Uiso calc 1 . .
C C21 0.9017(9) 0.4742(6) 0.5987(5) 0.046(3) Uani d 1 . .
H H21A 0.945474 0.477558 0.630305 0.070 Uiso calc 1 . .
H H21B 0.829769 0.456311 0.615340 0.070 Uiso calc 1 . .
H H21C 0.895905 0.533535 0.576465 0.070 Uiso calc 1 . .
C C22 0.5071(7) 0.5250(6) 0.7576(4) 0.033(2) Uani d 1 . .
C C23 0.4786(9) 0.6775(7) 0.7541(6) 0.053(3) Uani d 1 . .
H H23 0.475773 0.739295 0.739084 0.063 Uiso calc 1 . .
C C24 0.4520(10) 0.6458(8) 0.8099(6) 0.055(3) Uani d 1 . .
H H24 0.425422 0.680157 0.841955 0.066 Uiso calc 1 . .
C C25 0.4475(11) 0.4919(8) 0.8646(5) 0.056(3) Uani d 1 . .
C C26 0.3482(10) 0.4575(8) 0.8779(6) 0.056(3) Uani d 1 . .
C C27 0.3347(16) 0.3967(10) 0.9276(8) 0.093(6) Uani d 1 . .
H H27 0.267293 0.370551 0.937888 0.111 Uiso calc 1 . .
C C28 0.4164(18) 0.3720(11) 0.9634(7) 0.088(5) Uani d 1 . .
C C29 0.5119(15) 0.4109(10) 0.9491(6) 0.078(4) Uani d 1 . .
H H29 0.566822 0.395811 0.973570 0.094 Uiso calc 1 . .
C C30 0.5324(11) 0.4720(9) 0.9001(5) 0.058(3) Uani d 1 . .
C C31 0.6401(11) 0.5102(10) 0.8842(7) 0.071(4) Uani d 1 . .
H H31A 0.671998 0.516138 0.919895 0.107 Uiso calc 1 . .
H H31B 0.631953 0.569782 0.862576 0.107 Uiso calc 1 . .
H H31C 0.687115 0.469535 0.859602 0.107 Uiso calc 1 . .
C C32 0.397(2) 0.3010(14) 1.0156(9) 0.150(12) Uani d 1 . .
H H32A 0.459982 0.293309 1.036595 0.226 Uiso calc 1 . .
H H32B 0.383977 0.243251 1.001480 0.226 Uiso calc 1 . .
H H32C 0.333790 0.321082 1.042001 0.226 Uiso calc 1 . .
C C33 0.2617(12) 0.4824(11) 0.8403(8) 0.082(5) Uani d 1 . .
H H33A 0.289867 0.474198 0.799465 0.123 Uiso calc 1 . .
H H33B 0.236542 0.545832 0.843845 0.123 Uiso calc 1 . .
H H33C 0.201697 0.443617 0.852873 0.123 Uiso calc 1 . .
C C34 0.5373(8) 0.6118(6) 0.6598(5) 0.042(2) Uani d 1 . .
C C35 0.4557(8) 0.6070(7) 0.6251(5) 0.045(3) Uani d 1 . .
C C36 0.4837(9) 0.6099(7) 0.5651(6) 0.049(3) Uani d 1 . .
H H36 0.429176 0.606813 0.540731 0.059 Uiso calc 1 . .
C C37 0.5893(10) 0.6173(7) 0.5396(5) 0.050(3) Uani d 1 . .
C C38 0.6675(9) 0.6261(6) 0.5761(5) 0.046(3) Uani d 1 . .
H H38 0.739490 0.633667 0.558659 0.056 Uiso calc 1 . .
C C39 0.6451(8) 0.6244(6) 0.6357(5) 0.041(2) Uani d 1 . .
C C40 0.7302(9) 0.6340(8) 0.6749(5) 0.051(3) Uani d 1 . .
H H40A 0.737606 0.578455 0.700968 0.076 Uiso calc 1 . .
H H40B 0.708924 0.685306 0.698412 0.076 Uiso calc 1 . .
H H40C 0.799155 0.644472 0.650800 0.076 Uiso calc 1 . .
C C41 0.6179(11) 0.6145(8) 0.4747(6) 0.060(3) Uani d 1 . .
H H41A 0.557918 0.642068 0.454760 0.090 Uiso calc 1 . .
H H41B 0.632283 0.551431 0.465523 0.090 Uiso calc 1 . .
H H41C 0.682175 0.648037 0.461501 0.090 Uiso calc 1 . .
C C42 0.3415(9) 0.5954(8) 0.6536(6) 0.057(3) Uani d 1 . .
H H42A 0.340175 0.542898 0.682740 0.085 Uiso calc 1 . .
H H42B 0.296246 0.585810 0.623645 0.085 Uiso calc 1 . .
H H42C 0.314001 0.649819 0.672788 0.085 Uiso calc 1 . .
C C43 0.5943(7) 0.0014(6) 0.7238(4) 0.0305(19) Uani d 1 . .
C C44 0.4553(7) -0.0818(6) 0.7667(5) 0.035(2) Uani d 1 . .
H H44 0.408741 -0.114083 0.795879 0.042 Uiso calc 1 . .
C C45 0.4444(7) -0.0675(5) 0.7096(4) 0.0320(19) Uani d 1 . .
H H45 0.389201 -0.087726 0.690686 0.038 Uiso calc 1 . .
C C46 0.5480(7) 0.0158(6) 0.6220(4) 0.0295(18) Uani d 1 . .
C C47 0.4926(7) 0.0967(6) 0.6037(4) 0.0298(18) Uani d 1 . .
C C48 0.5177(7) 0.1302(6) 0.5460(4) 0.0322(19) Uani d 1 . .
H H48 0.481170 0.184933 0.532557 0.039 Uiso calc 1 . .
C C49 0.5936(8) 0.0878(6) 0.5071(4) 0.036(2) Uani d 1 . .
C C50 0.6413(7) 0.0053(7) 0.5266(4) 0.036(2) Uani d 1 . .
H H50 0.691616 -0.025935 0.499970 0.043 Uiso calc 1 . .
C C51 0.6184(8) -0.0330(7) 0.5833(4) 0.038(2) Uani d 1 . .
C C52 0.6711(9) -0.1237(7) 0.6023(5) 0.043(2) Uani d 1 . .
H H52A 0.651164 -0.137681 0.644496 0.064 Uiso calc 1 . .
H H52B 0.749424 -0.121611 0.593771 0.064 Uiso calc 1 . .
H H52C 0.646965 -0.170613 0.581079 0.064 Uiso calc 1 . .
C C53 0.6235(8) 0.1308(7) 0.4459(4) 0.042(2) Uani d 1 . .
H H53A 0.666502 0.182602 0.447360 0.064 Uiso calc 1 . .
H H53B 0.557915 0.151384 0.428601 0.064 Uiso calc 1 . .
H H53C 0.665387 0.086350 0.422088 0.064 Uiso calc 1 . .
C C54 0.4130(7) 0.1455(6) 0.6456(4) 0.0327(19) Uani d 1 . .
H H54A 0.400305 0.208239 0.629448 0.039 Uiso calc 1 . .
H H54B 0.441272 0.144947 0.683067 0.039 Uiso calc 1 . .
H H54C 0.345150 0.115406 0.651616 0.039 Uiso calc 1 . .
C C55 0.5841(8) -0.0404(7) 0.8314(4) 0.038(2) Uani d 1 . .
C C56 0.6601(8) -0.1098(8) 0.8483(5) 0.051(3) Uani d 1 . .
C C57 0.6933(10) -0.1070(11) 0.9018(6) 0.069(4) Uani d 1 . .
H H57 0.742674 -0.153961 0.914412 0.082 Uiso calc 1 . .
C C58 0.6599(11) -0.0406(13) 0.9385(6) 0.077(5) Uani d 1 . .
C C59 0.5836(10) 0.0241(10) 0.9211(5) 0.062(3) Uani d 1 . .
H H59 0.556086 0.068366 0.947083 0.074 Uiso calc 1 . .
C C60 0.5452(8) 0.0276(8) 0.8679(4) 0.043(2) Uani d 1 . .
C C61 0.4611(9) 0.0975(7) 0.8507(5) 0.047(3) Uani d 1 . .
H H61A 0.390286 0.072385 0.859379 0.070 Uiso calc 1 . .
H H61B 0.475601 0.115596 0.808619 0.070 Uiso calc 1 . .
H H61C 0.462246 0.150389 0.872649 0.070 Uiso calc 1 . .
C C62 0.7038(13) -0.0410(17) 0.9968(6) 0.110(8) Uani d 1 . .
H H62A 0.753787 -0.094116 1.001953 0.165 Uiso calc 1 . .
H H62B 0.644139 -0.043313 1.028752 0.165 Uiso calc 1 . .
H H62C 0.741609 0.014128 0.997153 0.165 Uiso calc 1 . .
C C63 0.6958(9) -0.1866(8) 0.8097(6) 0.062(3) Uani d 1 . .
H H63A 0.746911 -0.164800 0.776410 0.093 Uiso calc 1 . .
H H63B 0.633048 -0.207639 0.795326 0.093 Uiso calc 1 . .
H H63C 0.730553 -0.236625 0.832544 0.093 Uiso calc 1 . .
C C64 0.9285(10) 0.0325(10) 0.8800(5) 0.061(3) Uani d 1 . .
H H64 0.860623 0.065569 0.883887 0.073 Uiso calc 1 . .
C C65 0.9789(11) 0.0104(10) 0.9287(5) 0.066(4) Uani d 1 . .
H H65 0.944111 0.027837 0.965277 0.080 Uiso calc 1 . .
C C66 1.1209(14) -0.0494(14) 0.8739(7) 0.094(6) Uani d 1 . .
H H66 1.191030 -0.078550 0.870261 0.112 Uiso calc 1 . .
C C67 1.0749(11) -0.0257(11) 0.8246(6) 0.073(4) Uani d 1 . .
H H67 1.115069 -0.033749 0.787502 0.087 Uiso calc 1 . .
C C68 0.9250(7) 0.0683(6) 0.5015(4) 0.0310(19) Uani d 1 . .
H H68 0.871317 0.116840 0.501075 0.037 Uiso calc 1 . .
C C69 0.9720(7) 0.0375(6) 0.4489(4) 0.034(2) Uani d 1 . .
H H69 0.950812 0.065952 0.413353 0.041 Uiso calc 1 . .
Cl Cl1 0.9288(2) -0.18962(18) 0.68466(16) 0.0611(8) Uani d 1 . .
Cl Cl2 1.18296(19) -0.01264(18) 0.66583(12) 0.0474(6) Uani d 1 . .
Cl Cl3 0.7183(2) 0.23791(17) 0.87864(10) 0.0435(5) Uani d 1 . .
Cl Cl4 0.6845(2) 0.29938(16) 0.55228(10) 0.0400(5) Uani d 1 . .
Cu Cu1 0.60976(12) 0.36171(9) 0.63001(6) 0.0385(3) Uani d 1 . .
Cu Cu2 0.61523(12) 0.31363(9) 0.81964(6) 0.0388(3) Uani d 1 . .
Cu Cu3 0.60371(10) 0.22542(8) 0.72350(6) 0.0309(3) Uani d 1 . .
Cu Cu4 0.74725(10) 0.33490(8) 0.71204(6) 0.0314(3) Uani d 1 . .
Cu Cu5 0.76541(10) 0.19426(9) 0.78596(6) 0.0306(3) Uani d 1 . .
Cu Cu6 0.74921(10) 0.22104(8) 0.63161(5) 0.0295(3) Uani d 1 . .
Cu Cu7 0.90003(10) 0.06243(9) 0.75911(6) 0.0314(3) Uani d 1 . .
Cu Cu8 0.84697(11) -0.06169(9) 0.69873(6) 0.0360(3) Uani d 1 . .
Cu Cu9 1.05763(10) 0.09077(9) 0.67851(6) 0.0354(3) Uani d 1 . .
Cu Cu10 0.88794(10) 0.08323(8) 0.62802(5) 0.0291(3) Uani d 1 . .
Ir Ir1 0.53490(3) 0.39559(3) 0.73285(2) 0.03402(11) Uani d 1 . .
Ir Ir2 0.72239(3) 0.07873(2) 0.71117(2) 0.02503(10) Uani d 1 . .
Ir Ir3 0.91336(3) 0.21791(2) 0.69321(2) 0.02633(10) Uani d 1 . .
N N1 1.0875(6) 0.3350(6) 0.7213(4) 0.0393(19) Uani d 1 . .
N N2 1.0739(6) 0.3475(5) 0.6283(4) 0.0358(17) Uani d 1 . .
N N3 0.9707(7) 0.0097(6) 0.8279(4) 0.044(2) Uani d 1 . .
N N4 1.0731(10) -0.0340(11) 0.9270(5) 0.084(4) Uani d 1 . .
N N5 0.4716(7) 0.5509(6) 0.8115(4) 0.045(2) Uani d 1 . .
N N6 0.5108(7) 0.6043(5) 0.7225(4) 0.0420(19) Uani d 1 . .
N N7 0.5481(6) -0.0404(5) 0.7756(3) 0.0339(17) Uani d 1 . .
N N8 0.5311(5) -0.0165(5) 0.6833(3) 0.0283(15) Uani d 1 . .
N N9 0.9528(6) 0.0319(5) 0.5529(3) 0.0306(16) Uani d 1 . .
O O1 0.6658(10) 0.2014(8) 1.1082(5) 0.093(4) Uani d 1 . .
H H1A 0.631550 0.174657 1.137841 0.140 Uiso calc 0.60(3) A 1
H H1B 0.713511 0.172916 1.126141 0.140 Uiso calc 0.40(3) A 2
C C71 0.789(2) 0.3806(18) 1.0273(10) 0.079(9) Uani d 0.59(2) B 1
H H71A 0.841724 0.365036 0.994000 0.119 Uiso calc 0.59(2) B 1
H H71B 0.795794 0.443441 1.034988 0.119 Uiso calc 0.59(2) B 1
H H71C 0.716331 0.373815 1.018157 0.119 Uiso calc 0.59(2) B 1
O O2 0.8081(17) 0.3229(12) 1.0769(7) 0.079(6) Uani d 0.59(2) B 1
H H2A 0.777651 0.274561 1.076662 0.119 Uiso calc 0.59(2) B 1
C C70 0.637(4) 0.169(3) 1.0558(15) 0.142(14) Uani d 0.60(3) A 1
H H70A 0.687774 0.189291 1.022099 0.213 Uiso calc 0.60(3) A 1
H H70B 0.563992 0.193702 1.049769 0.213 Uiso calc 0.60(3) A 1
H H70C 0.638408 0.102980 1.060148 0.213 Uiso calc 0.60(3) A 1
C C72 0.711(6) 0.227(5) 1.047(2) 0.142(14) Uani d 0.40(3) A 2
H H72A 0.661064 0.213192 1.020360 0.213 Uiso calc 0.40(3) A 2
H H72B 0.780038 0.192371 1.037713 0.213 Uiso calc 0.40(3) A 2
H H72C 0.722683 0.291715 1.041743 0.213 Uiso calc 0.40(3) A 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
C1 0.029(5) 0.034(5) 0.042(5) 0.001(4) -0.006(4) -0.007(4)
C2 0.036(6) 0.045(6) 0.064(7) -0.024(5) 0.004(5) -0.005(5)
C3 0.024(5) 0.071(8) 0.057(7) -0.014(5) 0.001(4) -0.016(6)
C4 0.038(6) 0.050(6) 0.048(6) -0.014(5) 0.000(4) -0.022(5)
C5 0.029(5) 0.063(7) 0.052(6) -0.009(5) -0.002(4) -0.021(5)
C6 0.045(7) 0.087(10) 0.061(8) -0.002(7) 0.002(6) -0.031(7)
C7 0.078(9) 0.083(9) 0.043(6) -0.019(8) -0.002(6) -0.019(6)
C8 0.052(7) 0.076(8) 0.050(7) 0.006(6) -0.017(5) -0.005(6)
C9 0.033(5) 0.064(7) 0.054(6) -0.005(5) -0.013(5) -0.013(5)
C10 0.042(6) 0.059(7) 0.055(6) 0.005(5) -0.012(5) -0.019(5)
C11 0.131(17) 0.143(18) 0.049(8) 0.026(14) 0.006(9) -0.009(10)
C12 0.054(7) 0.060(7) 0.075(8) 0.006(6) -0.019(6) -0.032(6)
C13 0.029(5) 0.031(5) 0.045(5) -0.007(4) 0.001(4) 0.001(4)
C14 0.031(5) 0.022(4) 0.051(6) -0.009(4) 0.007(4) 0.008(4)
C15 0.031(5) 0.039(5) 0.058(6) 0.003(4) 0.001(5) 0.014(5)
C16 0.039(6) 0.033(5) 0.054(6) -0.013(4) -0.009(5) 0.009(4)
C17 0.037(5) 0.032(5) 0.044(5) -0.008(4) -0.001(4) -0.002(4)
C18 0.029(5) 0.023(4) 0.045(5) -0.009(4) 0.004(4) 0.006(4)
C19 0.035(5) 0.042(5) 0.043(5) 0.001(4) -0.002(4) -0.001(4)
C20 0.064(8) 0.056(7) 0.062(7) 0.001(6) -0.021(6) 0.000(6)
C21 0.043(6) 0.026(5) 0.067(7) -0.005(4) 0.002(5) 0.002(5)
C22 0.026(4) 0.020(4) 0.052(5) 0.000(3) -0.001(4) -0.007(4)
C23 0.050(7) 0.032(5) 0.077(8) -0.002(5) -0.002(6) -0.011(5)
C24 0.053(7) 0.039(6) 0.069(8) 0.013(5) 0.000(6) -0.012(5)
C25 0.066(8) 0.046(6) 0.054(7) -0.001(6) 0.009(6) -0.017(5)
C26 0.056(7) 0.043(6) 0.064(7) -0.010(5) 0.017(6) -0.014(5)
C27 0.106(14) 0.057(9) 0.098(12) -0.014(9) 0.057(11) -0.016(8)
C28 0.117(15) 0.070(10) 0.067(10) 0.006(10) 0.019(10) -0.011(8)
C29 0.108(13) 0.066(9) 0.059(8) 0.012(9) -0.007(8) -0.020(7)
C30 0.070(8) 0.053(7) 0.053(7) 0.005(6) -0.011(6) -0.012(6)
C31 0.063(9) 0.068(9) 0.085(10) -0.002(7) -0.019(7) -0.013(7)
C32 0.25(3) 0.088(14) 0.083(13) 0.019(17) 0.048(17) 0.022(11)
C33 0.053(8) 0.087(11) 0.105(12) -0.025(8) 0.014(8) -0.022(9)
C34 0.031(5) 0.027(5) 0.064(7) -0.003(4) 0.003(5) 0.005(4)
C35 0.032(5) 0.029(5) 0.070(7) -0.001(4) -0.005(5) 0.011(5)
C36 0.040(6) 0.034(5) 0.076(8) -0.007(4) -0.023(5) 0.009(5)
C37 0.054(7) 0.027(5) 0.065(7) 0.004(5) 0.000(6) 0.005(5)
C38 0.039(6) 0.027(5) 0.067(7) 0.000(4) 0.004(5) 0.006(5)
C39 0.037(5) 0.019(4) 0.065(7) -0.004(4) -0.002(5) 0.002(4)
C40 0.041(6) 0.042(6) 0.068(7) -0.005(5) 0.001(5) -0.007(5)
C41 0.061(8) 0.047(7) 0.071(8) -0.007(6) -0.009(6) 0.001(6)
C42 0.033(6) 0.053(7) 0.085(9) -0.006(5) -0.021(6) 0.016(6)
C43 0.029(5) 0.023(4) 0.036(5) 0.010(3) -0.001(4) 0.003(3)
C44 0.023(4) 0.024(4) 0.057(6) -0.011(3) -0.006(4) 0.004(4)
C45 0.028(5) 0.018(4) 0.049(5) -0.011(3) -0.004(4) 0.004(4)
C46 0.025(4) 0.024(4) 0.041(5) -0.001(3) -0.009(4) -0.003(4)
C47 0.016(4) 0.033(5) 0.043(5) -0.005(3) -0.010(4) -0.007(4)
C48 0.025(4) 0.033(5) 0.040(5) 0.000(4) -0.010(4) -0.006(4)
C49 0.034(5) 0.036(5) 0.040(5) -0.009(4) -0.011(4) -0.008(4)
C50 0.024(4) 0.043(5) 0.043(5) -0.006(4) -0.010(4) -0.011(4)
C51 0.030(5) 0.037(5) 0.050(6) 0.000(4) -0.012(4) -0.018(4)
C52 0.043(6) 0.034(5) 0.056(6) 0.011(4) -0.020(5) -0.014(4)
C53 0.036(5) 0.050(6) 0.043(5) -0.007(5) -0.008(4) -0.006(5)
C54 0.021(4) 0.026(4) 0.049(5) -0.002(3) 0.001(4) -0.003(4)
C55 0.032(5) 0.037(5) 0.044(5) -0.011(4) -0.006(4) 0.013(4)
C56 0.032(5) 0.059(7) 0.061(7) -0.021(5) -0.016(5) 0.035(6)
C57 0.046(7) 0.090(10) 0.063(8) -0.013(7) -0.010(6) 0.041(8)
C58 0.052(8) 0.138(15) 0.040(7) -0.034(9) -0.020(6) 0.039(8)
C59 0.050(7) 0.098(10) 0.035(6) -0.027(7) 0.008(5) 0.005(6)
C60 0.040(6) 0.053(6) 0.034(5) -0.017(5) 0.002(4) 0.009(4)
C61 0.043(6) 0.044(6) 0.050(6) -0.011(5) 0.012(5) -0.005(5)
C62 0.059(9) 0.22(2) 0.055(8) -0.038(12) -0.027(7) 0.021(11)
C63 0.036(6) 0.047(7) 0.099(10) -0.002(5) -0.013(6) 0.020(7)
C64 0.053(7) 0.084(9) 0.042(6) 0.020(6) -0.013(5) 0.009(6)
C65 0.060(8) 0.097(10) 0.039(6) 0.021(7) -0.009(5) -0.009(6)
C66 0.074(10) 0.139(16) 0.061(9) 0.037(10) -0.015(8) 0.004(9)
C67 0.054(8) 0.103(11) 0.054(7) 0.040(8) -0.012(6) -0.001(7)
C68 0.023(4) 0.027(4) 0.045(5) -0.001(3) -0.006(4) -0.011(4)
C69 0.027(5) 0.036(5) 0.038(5) 0.001(4) -0.003(4) -0.001(4)
Cl1 0.0457(15) 0.0331(13) 0.103(2) 0.0093(11) -0.0084(15) -0.0083(14)
Cl2 0.0299(12) 0.0510(14) 0.0631(15) 0.0118(10) -0.0121(11) -0.0165(12)
Cl3 0.0448(13) 0.0498(13) 0.0340(11) 0.0043(11) -0.0024(10) -0.0036(10)
Cl4 0.0428(13) 0.0393(12) 0.0382(11) -0.0069(10) -0.0108(10) 0.0057(9)
Cu1 0.0374(8) 0.0315(7) 0.0466(8) -0.0005(6) -0.0099(6) 0.0023(6)
Cu2 0.0360(8) 0.0357(7) 0.0435(8) 0.0001(6) -0.0019(6) -0.0035(6)
Cu3 0.0242(6) 0.0239(6) 0.0438(7) -0.0021(5) -0.0041(5) 0.0003(5)
Cu4 0.0266(7) 0.0257(6) 0.0412(7) -0.0034(5) -0.0022(5) -0.0006(5)
Cu5 0.0272(7) 0.0308(6) 0.0331(6) -0.0008(5) -0.0034(5) -0.0013(5)
Cu6 0.0266(6) 0.0272(6) 0.0342(7) -0.0027(5) -0.0050(5) 0.0023(5)
Cu7 0.0252(6) 0.0321(7) 0.0373(7) -0.0009(5) -0.0091(5) 0.0016(5)
Cu8 0.0305(7) 0.0272(6) 0.0496(8) 0.0024(5) -0.0066(6) -0.0012(6)
Cu9 0.0239(7) 0.0364(7) 0.0456(8) 0.0035(5) -0.0055(6) -0.0057(6)
Cu10 0.0238(6) 0.0284(6) 0.0344(7) -0.0016(5) -0.0009(5) -0.0035(5)
Ir1 0.0281(2) 0.02377(19) 0.0499(2) -0.00047(15) -0.00544(17) -0.00182(16)
Ir2 0.02062(18) 0.02220(17) 0.03170(19) -0.00222(13) -0.00376(14) 0.00161(13)
Ir3 0.02007(18) 0.02605(18) 0.03278(19) -0.00277(14) -0.00277(14) -0.00204(14)
N1 0.030(4) 0.038(4) 0.050(5) -0.012(3) 0.003(4) -0.007(4)
N2 0.025(4) 0.035(4) 0.047(5) -0.007(3) 0.002(3) -0.005(3)
N3 0.036(5) 0.056(5) 0.039(5) 0.004(4) -0.013(4) 0.002(4)
N4 0.064(7) 0.137(12) 0.046(6) 0.028(8) -0.015(5) -0.001(7)
N5 0.043(5) 0.035(4) 0.057(5) -0.002(4) -0.003(4) -0.008(4)
N6 0.040(5) 0.027(4) 0.057(5) -0.001(3) -0.001(4) -0.004(4)
N7 0.033(4) 0.030(4) 0.037(4) -0.005(3) -0.002(3) 0.003(3)
N8 0.015(3) 0.023(3) 0.047(4) -0.004(3) -0.007(3) 0.003(3)
N9 0.025(4) 0.026(4) 0.041(4) -0.003(3) 0.000(3) -0.007(3)
O1 0.110(9) 0.093(8) 0.066(6) 0.013(7) 0.012(6) -0.001(6)
C71 0.086(18) 0.075(16) 0.061(14) 0.032(14) 0.015(13) 0.008(12)
O2 0.109(16) 0.070(11) 0.063(10) -0.002(10) -0.026(10) -0.008(8)
C70 0.19(4) 0.18(4) 0.075(17) -0.07(3) -0.04(2) 0.01(2)
C72 0.19(4) 0.18(4) 0.075(17) -0.07(3) -0.04(2) 0.01(2)
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'
Cl Cl 0.3639 0.7018 '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'
Ir Ir -4.7710 6.5667 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -1 0.0349
1 1 1 0.0900
-1 0 1 0.0481
0 0 1 0.0597
1 0 1 0.0833
-1 0 -1 0.0269
1 0 0 0.0602
-1 0 0 0.0397
1 1 -1 0.0561
0 1 -1 0.0499
-1 1 -1 0.0484
-1 -1 1 0.0561
0 -1 1 0.0901
1 -1 1 0.0909
1 -1 0 0.0787
0 1 0 0.0656
0 -1 0 0.0809
1 -1 -1 0.0685
1 1 0 0.0681
-1 1 1 0.0524
0 -1 -1 0.0608
0 1 1 0.0894
0 0 -1 0.0010
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
N1 C1 Ir3 . . 129.6(7) ?
N1 C1 N2 . . 105.5(8) ?
N2 C1 Ir3 . . 124.9(7) ?
C3 C2 H2 . . 126.2 ?
C3 C2 N2 . . 107.6(9) ?
N2 C2 H2 . . 126.2 ?
C2 C3 H3 . . 126.0 ?
C2 C3 N1 . . 108.1(10) ?
N1 C3 H3 . . 126.0 ?
C5 C4 N1 . . 117.9(10) ?
C9 C4 C5 . . 123.0(11) ?
C9 C4 N1 . . 119.1(9) ?
C4 C5 C12 . . 122.8(11) ?
C6 C5 C4 . . 115.9(11) ?
C6 C5 C12 . . 121.3(11) ?
C5 C6 H6 . . 118.6 ?
C7 C6 C5 . . 122.7(11) ?
C7 C6 H6 . . 118.6 ?
C6 C7 C11 . . 120.9(13) ?
C8 C7 C6 . . 118.3(12) ?
C8 C7 C11 . . 120.7(15) ?
C7 C8 H8 . . 119.2 ?
C7 C8 C9 . . 121.5(12) ?
C9 C8 H8 . . 119.2 ?
C4 C9 C8 . . 118.4(11) ?
C4 C9 C10 . . 121.2(10) ?
C8 C9 C10 . . 120.4(11) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10B . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C7 C11 H11A . . 109.5 ?
C7 C11 H11B . . 109.5 ?
C7 C11 H11C . . 109.5 ?
H11A C11 H11B . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C5 C12 H12A . . 109.5 ?
C5 C12 H12B . . 109.5 ?
C5 C12 H12C . . 109.5 ?
H12A C12 H12B . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14 C13 N2 . . 117.8(9) ?
C18 C13 C14 . . 122.4(10) ?
C18 C13 N2 . . 119.7(9) ?
C13 C14 C21 . . 122.6(10) ?
C15 C14 C13 . . 117.7(9) ?
C15 C14 C21 . . 119.6(9) ?
C14 C15 H15 . . 118.7 ?
C14 C15 C16 . . 122.5(9) ?
C16 C15 H15 . . 118.7 ?
C15 C16 C20 . . 120.5(10) ?
C17 C16 C15 . . 118.7(10) ?
C17 C16 C20 . . 120.8(10) ?
C16 C17 H17 . . 119.0 ?
C16 C17 C18 . . 121.9(9) ?
C18 C17 H17 . . 119.0 ?
C13 C18 C17 . . 116.7(9) ?
C13 C18 C19 . . 123.4(9) ?
C17 C18 C19 . . 119.8(9) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19B . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C16 C20 H20A . . 109.5 ?
C16 C20 H20B . . 109.5 ?
C16 C20 H20C . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C14 C21 H21A . . 109.5 ?
C14 C21 H21B . . 109.5 ?
C14 C21 H21C . . 109.5 ?
H21A C21 H21B . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N5 C22 Ir1 . . 127.8(7) ?
N5 C22 N6 . . 104.1(8) ?
N6 C22 Ir1 . . 127.8(7) ?
C24 C23 H23 . . 126.2 ?
C24 C23 N6 . . 107.5(10) ?
N6 C23 H23 . . 126.2 ?
C23 C24 H24 . . 127.0 ?
C23 C24 N5 . . 105.9(10) ?
N5 C24 H24 . . 127.0 ?
C26 C25 C30 . . 123.6(12) ?
C26 C25 N5 . . 120.1(12) ?
C30 C25 N5 . . 116.3(11) ?
C25 C26 C27 . . 116.1(15) ?
C25 C26 C33 . . 121.4(12) ?
C27 C26 C33 . . 122.5(14) ?
C26 C27 H27 . . 118.5 ?
C26 C27 C28 . . 123.0(16) ?
C28 C27 H27 . . 118.5 ?
C27 C28 C32 . . 120(2) ?
C29 C28 C27 . . 118.2(16) ?
C29 C28 C32 . . 122(2) ?
C28 C29 H29 . . 118.8 ?
C28 C29 C30 . . 122.4(17) ?
C30 C29 H29 . . 118.8 ?
C25 C30 C31 . . 122.4(12) ?
C29 C30 C25 . . 116.5(14) ?
C29 C30 C31 . . 121.0(14) ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31B . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C28 C32 H32A . . 109.5 ?
C28 C32 H32B . . 109.5 ?
C28 C32 H32C . . 109.5 ?
H32A C32 H32B . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C26 C33 H33A . . 109.5 ?
C26 C33 H33B . . 109.5 ?
C26 C33 H33C . . 109.5 ?
H33A C33 H33B . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C35 C34 C39 . . 122.5(10) ?
C35 C34 N6 . . 118.9(9) ?
C39 C34 N6 . . 118.7(10) ?
C34 C35 C42 . . 119.9(11) ?
C36 C35 C34 . . 118.0(10) ?
C36 C35 C42 . . 122.1(11) ?
C35 C36 H36 . . 119.2 ?
C35 C36 C37 . . 121.6(11) ?
C37 C36 H36 . . 119.2 ?
C36 C37 C38 . . 118.1(11) ?
C36 C37 C41 . . 120.2(12) ?
C38 C37 C41 . . 121.6(11) ?
C37 C38 H38 . . 118.5 ?
C39 C38 C37 . . 123.1(10) ?
C39 C38 H38 . . 118.5 ?
C34 C39 C40 . . 120.7(10) ?
C38 C39 C34 . . 116.5(10) ?
C38 C39 C40 . . 122.8(10) ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40B . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C37 C41 H41A . . 109.5 ?
C37 C41 H41B . . 109.5 ?
C37 C41 H41C . . 109.5 ?
H41A C41 H41B . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C35 C42 H42A . . 109.5 ?
C35 C42 H42B . . 109.5 ?
C35 C42 H42C . . 109.5 ?
H42A C42 H42B . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
N7 C43 Ir2 . . 127.5(7) ?
N8 C43 Ir2 . . 127.6(6) ?
N8 C43 N7 . . 104.8(8) ?
C45 C44 H44 . . 126.1 ?
C45 C44 N7 . . 107.8(8) ?
N7 C44 H44 . . 126.1 ?
C44 C45 H45 . . 126.8 ?
C44 C45 N8 . . 106.4(8) ?
N8 C45 H45 . . 126.8 ?
C47 C46 N8 . . 118.2(8) ?
C51 C46 C47 . . 122.2(9) ?
C51 C46 N8 . . 119.6(8) ?
C46 C47 C54 . . 121.2(8) ?
C48 C47 C46 . . 116.9(8) ?
C48 C47 C54 . . 121.9(8) ?
C47 C48 H48 . . 118.5 ?
C49 C48 C47 . . 122.9(9) ?
C49 C48 H48 . . 118.5 ?
C48 C49 C50 . . 117.7(9) ?
C48 C49 C53 . . 120.7(9) ?
C50 C49 C53 . . 121.7(9) ?
C49 C50 H50 . . 118.8 ?
C51 C50 C49 . . 122.4(9) ?
C51 C50 H50 . . 118.8 ?
C46 C51 C52 . . 121.9(9) ?
C50 C51 C46 . . 117.6(9) ?
C50 C51 C52 . . 120.5(9) ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52B . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C49 C53 H53A . . 109.5 ?
C49 C53 H53B . . 109.5 ?
C49 C53 H53C . . 109.5 ?
H53A C53 H53B . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C47 C54 H54A . . 109.5 ?
C47 C54 H54B . . 109.5 ?
C47 C54 H54C . . 109.5 ?
H54A C54 H54B . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C56 C55 N7 . . 118.5(10) ?
C60 C55 C56 . . 121.5(10) ?
C60 C55 N7 . . 120.0(9) ?
C55 C56 C63 . . 120.5(10) ?
C57 C56 C55 . . 116.8(13) ?
C57 C56 C63 . . 122.6(12) ?
C56 C57 H57 . . 117.9 ?
C56 C57 C58 . . 124.1(13) ?
C58 C57 H57 . . 117.9 ?
C57 C58 C59 . . 117.2(12) ?
C57 C58 C62 . . 120.7(16) ?
C59 C58 C62 . . 122.0(18) ?
C58 C59 H59 . . 118.4 ?
C60 C59 C58 . . 123.2(14) ?
C60 C59 H59 . . 118.4 ?
C55 C60 C61 . . 120.7(9) ?
C59 C60 C55 . . 117.2(11) ?
C59 C60 C61 . . 122.0(11) ?
C60 C61 H61A . . 109.5 ?
C60 C61 H61B . . 109.5 ?
C60 C61 H61C . . 109.5 ?
H61A C61 H61B . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C58 C62 H62A . . 109.5 ?
C58 C62 H62B . . 109.5 ?
C58 C62 H62C . . 109.5 ?
H62A C62 H62B . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C56 C63 H63A . . 109.5 ?
C56 C63 H63B . . 109.5 ?
C56 C63 H63C . . 109.5 ?
H63A C63 H63B . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
C65 C64 H64 . . 118.9 ?
N3 C64 H64 . . 118.9 ?
N3 C64 C65 . . 122.3(11) ?
C64 C65 H65 . . 118.6 ?
N4 C65 C64 . . 122.8(12) ?
N4 C65 H65 . . 118.6 ?
C67 C66 H66 . . 118.3 ?
N4 C66 H66 . . 118.3 ?
N4 C66 C67 . . 123.4(14) ?
C66 C67 H67 . . 119.8 ?
C66 C67 N3 . . 120.5(13) ?
N3 C67 H67 . . 119.8 ?
C69 C68 H68 . . 119.1 ?
N9 C68 H68 . . 119.1 ?
N9 C68 C69 . . 121.9(8) ?
C68 C69 H69 . . 119.3 ?
N9 C69 C68 2_756 . 121.5(9) ?
N9 C69 H69 2_756 . 119.3 ?
Cu2 Cl3 Cu5 . . 70.64(8) ?
Cu1 Cl4 Cu6 . . 72.15(8) ?
Cl4 Cu1 Cu3 . . 106.82(8) ?
Cl4 Cu1 Cu4 . . 108.26(9) ?
Cl4 Cu1 Cu6 . . 55.94(7) ?
Cl4 Cu1 Ir1 . . 165.57(9) ?
Cu4 Cu1 Cu3 . . 53.52(5) ?
Cu6 Cu1 Cu3 . . 57.31(5) ?
Cu6 Cu1 Cu4 . . 59.00(5) ?
Ir1 Cu1 Cu3 . . 58.81(4) ?
Ir1 Cu1 Cu4 . . 63.14(4) ?
Ir1 Cu1 Cu6 . . 110.59(6) ?
Cl3 Cu2 Cu3 . . 111.84(9) ?
Cl3 Cu2 Cu4 . . 104.44(9) ?
Cl3 Cu2 Cu5 . . 56.62(7) ?
Cl3 Cu2 Ir1 . . 166.10(9) ?
Cu3 Cu2 Cu4 . . 53.62(5) ?
Cu5 Cu2 Cu3 . . 59.56(5) ?
Cu5 Cu2 Cu4 . . 57.14(5) ?
Ir1 Cu2 Cu3 . . 60.07(4) ?
Ir1 Cu2 Cu4 . . 61.70(4) ?
Ir1 Cu2 Cu5 . . 110.96(6) ?
Cu2 Cu3 Cu1 . . 104.92(6) ?
Cu4 Cu3 Cu1 . . 61.23(5) ?
Cu4 Cu3 Cu2 . . 65.02(5) ?
Cu4 Cu3 Cu5 . . 60.49(5) ?
Cu4 Cu3 Cu6 . . 62.01(5) ?
Cu4 Cu3 Ir1 . . 64.79(4) ?
Cu4 Cu3 Ir2 . . 99.09(5) ?
Cu5 Cu3 Cu1 . . 120.76(6) ?
Cu5 Cu3 Cu2 . . 57.80(5) ?
Cu6 Cu3 Cu1 . . 57.76(5) ?
Cu6 Cu3 Cu2 . . 125.79(6) ?
Cu6 Cu3 Cu5 . . 86.14(5) ?
Cu6 Cu3 Ir1 . . 107.61(5) ?
Ir1 Cu3 Cu1 . . 55.07(4) ?
Ir1 Cu3 Cu2 . . 56.53(4) ?
Ir1 Cu3 Cu5 . . 106.43(5) ?
Ir2 Cu3 Cu1 . . 119.07(6) ?
Ir2 Cu3 Cu2 . . 117.60(6) ?
Ir2 Cu3 Cu5 . . 62.14(4) ?
Ir2 Cu3 Cu6 . . 62.20(4) ?
Ir2 Cu3 Ir1 . . 163.87(6) ?
Cu1 Cu4 Cu2 . . 105.15(6) ?
Cu1 Cu4 Ir1 . . 54.99(4) ?
Cu3 Cu4 Cu1 . . 65.24(5) ?
Cu3 Cu4 Cu2 . . 61.36(5) ?
Cu3 Cu4 Cu5 . . 62.53(5) ?
Cu3 Cu4 Cu6 . . 61.29(5) ?
Cu3 Cu4 Ir1 . . 60.09(4) ?
Cu3 Cu4 Ir3 . . 97.57(5) ?
Cu5 Cu4 Cu1 . . 126.68(6) ?
Cu5 Cu4 Cu2 . . 57.19(5) ?
Cu5 Cu4 Cu6 . . 86.80(5) ?
Cu5 Cu4 Ir1 . . 104.55(5) ?
Cu5 Cu4 Ir3 . . 61.23(4) ?
Cu6 Cu4 Cu1 . . 58.82(5) ?
Cu6 Cu4 Cu2 . . 121.51(6) ?
Cu6 Cu4 Ir1 . . 103.79(5) ?
Cu6 Cu4 Ir3 . . 60.57(4) ?
Ir1 Cu4 Cu2 . . 54.28(4) ?
Ir3 Cu4 Cu1 . . 117.58(6) ?
Ir3 Cu4 Cu2 . . 117.81(5) ?
Ir3 Cu4 Ir1 . . 157.65(5) ?
Cl3 Cu5 Cu2 . . 52.74(7) ?
Cl3 Cu5 Cu3 . . 111.15(8) ?
Cl3 Cu5 Cu4 . . 108.49(8) ?
Cl3 Cu5 Cu7 . . 124.87(9) ?
Cl3 Cu5 Ir2 . . 143.50(9) ?
Cl3 Cu5 Ir3 . . 141.38(9) ?
Cu2 Cu5 Cu3 . . 62.64(5) ?
Cu2 Cu5 Ir2 . . 117.95(6) ?
Cu2 Cu5 Ir3 . . 125.23(6) ?
Cu3 Cu5 Ir2 . . 57.65(4) ?
Cu3 Cu5 Ir3 . . 93.50(5) ?
Cu4 Cu5 Cu2 . . 65.67(5) ?
Cu4 Cu5 Cu3 . . 56.98(5) ?
Cu4 Cu5 Ir2 . . 93.78(5) ?
Cu4 Cu5 Ir3 . . 60.27(4) ?
Cu7 Cu5 Cu2 . . 173.38(7) ?
Cu7 Cu5 Cu3 . . 116.42(6) ?
Cu7 Cu5 Cu4 . . 119.86(6) ?
Cu7 Cu5 Ir2 . . 59.59(4) ?
Cu7 Cu5 Ir3 . . 60.91(4) ?
Ir3 Cu5 Ir2 . . 74.79(3) ?
Cl4 Cu6 Cu1 . . 51.90(7) ?
Cl4 Cu6 Cu3 . . 110.10(8) ?
Cl4 Cu6 Cu4 . . 107.57(8) ?
Cl4 Cu6 Cu10 . . 125.49(9) ?
Cl4 Cu6 Ir2 . . 144.79(8) ?
Cl4 Cu6 Ir3 . . 140.09(8) ?
Cu1 Cu6 Cu4 . . 62.18(5) ?
Cu1 Cu6 Ir2 . . 122.02(6) ?
Cu1 Cu6 Ir3 . . 120.01(6) ?
Cu3 Cu6 Cu1 . . 64.93(5) ?
Cu3 Cu6 Cu4 . . 56.70(5) ?
Cu3 Cu6 Ir2 . . 58.02(4) ?
Cu3 Cu6 Ir3 . . 94.07(5) ?
Cu4 Cu6 Ir2 . . 92.94(5) ?
Cu4 Cu6 Ir3 . . 59.74(4) ?
Cu10 Cu6 Cu1 . . 177.38(7) ?
Cu10 Cu6 Cu3 . . 117.42(6) ?
Cu10 Cu6 Cu4 . . 119.86(6) ?
Cu10 Cu6 Ir2 . . 60.09(4) ?
Cu10 Cu6 Ir3 . . 61.55(4) ?
Ir3 Cu6 Ir2 . . 74.99(3) ?
Cu5 Cu7 Cu8 . . 120.17(6) ?
Cu5 Cu7 Cu9 . . 119.11(6) ?
Cu5 Cu7 Cu10 . . 97.15(5) ?
Cu5 Cu7 Ir2 . . 62.60(4) ?
Cu5 Cu7 Ir3 . . 61.39(4) ?
Cu8 Cu7 Cu10 . . 54.58(5) ?
Cu8 Cu7 Ir2 . . 58.16(4) ?
Cu8 Cu7 Ir3 . . 109.79(6) ?
Cu9 Cu7 Cu8 . . 87.55(6) ?
Cu9 Cu7 Cu10 . . 54.01(5) ?
Cu9 Cu7 Ir2 . . 108.44(6) ?
Cu9 Cu7 Ir3 . . 58.23(4) ?
Ir2 Cu7 Cu10 . . 55.01(3) ?
Ir2 Cu7 Ir3 . . 76.28(3) ?
Ir3 Cu7 Cu10 . . 55.81(3) ?
N3 Cu7 Cu5 . . 111.3(3) ?
N3 Cu7 Cu8 . . 112.0(3) ?
N3 Cu7 Cu9 . . 103.8(3) ?
N3 Cu7 Cu10 . . 150.8(3) ?
N3 Cu7 Ir2 . . 145.4(3) ?
N3 Cu7 Ir3 . . 133.3(3) ?
Cl1 Cu8 Cu7 . . 127.85(11) ?
Cl1 Cu8 Cu10 . . 122.14(11) ?
Cl1 Cu8 Ir2 . . 170.41(11) ?
Cu7 Cu8 Cu10 . . 71.40(5) ?
Ir2 Cu8 Cu7 . . 61.15(4) ?
Ir2 Cu8 Cu10 . . 61.65(4) ?
Cl2 Cu9 Cu7 . . 118.91(10) ?
Cl2 Cu9 Cu10 . . 118.20(10) ?
Cl2 Cu9 Ir3 . . 177.99(10) ?
Cu7 Cu9 Cu10 . . 72.54(5) ?
Ir3 Cu9 Cu7 . . 62.56(4) ?
Ir3 Cu9 Cu10 . . 63.31(4) ?
Cu6 Cu10 Cu7 . . 94.99(5) ?
Cu6 Cu10 Cu8 . . 118.77(6) ?
Cu6 Cu10 Ir2 . . 61.58(4) ?
Cu6 Cu10 Ir3 . . 60.43(4) ?
Cu8 Cu10 Cu7 . . 54.02(5) ?
Cu8 Cu10 Ir2 . . 57.59(4) ?
Cu8 Cu10 Ir3 . . 108.06(5) ?
Cu9 Cu10 Cu6 . . 117.58(6) ?
Cu9 Cu10 Cu7 . . 53.45(5) ?
Cu9 Cu10 Cu8 . . 86.77(6) ?
Cu9 Cu10 Ir2 . . 107.00(5) ?
Cu9 Cu10 Ir3 . . 57.52(4) ?
Ir2 Cu10 Cu7 . . 54.13(3) ?
Ir2 Cu10 Ir3 . . 75.14(3) ?
Ir3 Cu10 Cu7 . . 54.62(3) ?
N9 Cu10 Cu6 . . 123.1(2) ?
N9 Cu10 Cu7 . . 141.8(2) ?
N9 Cu10 Cu8 . . 102.9(2) ?
N9 Cu10 Cu9 . . 100.7(2) ?
N9 Cu10 Ir2 . . 144.2(2) ?
N9 Cu10 Ir3 . . 140.1(2) ?
C22 Ir1 Cu1 . . 122.8(3) ?
C22 Ir1 Cu2 . . 101.9(3) ?
C22 Ir1 Cu3 . . 164.6(3) ?
C22 Ir1 Cu4 . . 115.7(3) ?
Cu1 Ir1 Cu2 . . 120.28(5) ?
Cu1 Ir1 Cu3 . . 66.12(4) ?
Cu1 Ir1 Cu4 . . 61.87(4) ?
Cu2 Ir1 Cu3 . . 63.40(4) ?
Cu2 Ir1 Cu4 . . 64.01(4) ?
Cu3 Ir1 Cu4 . . 55.12(4) ?
C43 Ir2 Cu3 . . 92.8(2) ?
C43 Ir2 Cu5 . . 124.8(3) ?
C43 Ir2 Cu6 . . 125.2(2) ?
C43 Ir2 Cu7 . . 130.7(2) ?
C43 Ir2 Cu8 . . 89.9(2) ?
C43 Ir2 Cu10 . . 130.5(3) ?
Cu3 Ir2 Cu5 . . 60.21(4) ?
Cu3 Ir2 Cu6 . . 59.78(4) ?
Cu3 Ir2 Cu7 . . 117.17(4) ?
Cu3 Ir2 Cu10 . . 117.42(4) ?
Cu6 Ir2 Cu5 . . 83.94(4) ?
Cu7 Ir2 Cu5 . . 57.80(4) ?
Cu7 Ir2 Cu6 . . 103.93(4) ?
Cu7 Ir2 Cu10 . . 70.86(4) ?
Cu8 Ir2 Cu3 . . 177.35(4) ?
Cu8 Ir2 Cu5 . . 117.92(4) ?
Cu8 Ir2 Cu6 . . 118.69(4) ?
Cu8 Ir2 Cu7 . . 60.68(4) ?
Cu8 Ir2 Cu10 . . 60.76(4) ?
Cu10 Ir2 Cu5 . . 104.60(4) ?
Cu10 Ir2 Cu6 . . 58.33(4) ?
C1 Ir3 Cu4 . . 98.4(3) ?
C1 Ir3 Cu5 . . 126.9(3) ?
C1 Ir3 Cu6 . . 126.7(3) ?
C1 Ir3 Cu7 . . 129.2(3) ?
C1 Ir3 Cu9 . . 88.4(3) ?
C1 Ir3 Cu10 . . 128.4(3) ?
Cu4 Ir3 Cu5 . . 58.50(4) ?
Cu4 Ir3 Cu6 . . 59.69(4) ?
Cu4 Ir3 Cu7 . . 115.00(4) ?
Cu4 Ir3 Cu10 . . 116.38(4) ?
Cu5 Ir3 Cu10 . . 104.05(4) ?
Cu6 Ir3 Cu5 . . 84.87(4) ?
Cu6 Ir3 Cu10 . . 58.02(4) ?
Cu7 Ir3 Cu5 . . 57.70(4) ?
Cu7 Ir3 Cu6 . . 103.47(4) ?
Cu7 Ir3 Cu10 . . 69.58(4) ?
Cu9 Ir3 Cu4 . . 173.20(4) ?
Cu9 Ir3 Cu5 . . 116.43(4) ?
Cu9 Ir3 Cu6 . . 116.80(4) ?
Cu9 Ir3 Cu7 . . 59.21(4) ?
Cu9 Ir3 Cu10 . . 59.17(4) ?
C1 N1 C3 . . 110.4(9) ?
C1 N1 C4 . . 127.0(8) ?
C3 N1 C4 . . 122.6(9) ?
C1 N2 C2 . . 108.4(8) ?
C1 N2 C13 . . 127.5(8) ?
C2 N2 C13 . . 123.8(8) ?
C64 N3 C67 . . 114.9(10) ?
C64 N3 Cu7 . . 117.9(7) ?
C67 N3 Cu7 . . 124.4(8) ?
C65 N4 C66 . . 115.2(11) ?
C22 N5 C24 . . 111.0(9) ?
C22 N5 C25 . . 126.6(8) ?
C24 N5 C25 . . 122.2(9) ?
C22 N6 C23 . . 111.3(9) ?
C22 N6 C34 . . 125.3(8) ?
C23 N6 C34 . . 123.2(9) ?
C43 N7 C44 . . 110.1(8) ?
C43 N7 C55 . . 126.4(8) ?
C44 N7 C55 . . 123.5(8) ?
C43 N8 C45 . . 111.0(8) ?
C43 N8 C46 . . 124.5(7) ?
C45 N8 C46 . . 124.4(7) ?
C68 N9 C69 . 2_756 116.6(8) ?
C68 N9 Cu10 . . 120.5(6) ?
C69 N9 Cu10 2_756 . 122.8(6) ?
C70 O1 H1A . . 109.5 ?
C72 O1 H1B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
O2 C71 H71A . . 109.5 ?
O2 C71 H71B . . 109.5 ?
O2 C71 H71C . . 109.5 ?
C71 O2 H2A . . 109.5 ?
O1 C70 H70A . . 109.5 ?
O1 C70 H70B . . 109.5 ?
O1 C70 H70C . . 109.5 ?
H70A C70 H70B . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
O1 C72 H72A . . 109.5 ?
O1 C72 H72B . . 109.5 ?
O1 C72 H72C . . 109.5 ?
H72A C72 H72B . . 109.5 ?
H72A C72 H72C . . 109.5 ?
H72B C72 H72C . . 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
C1 Ir3 . 2.032(9) ?
C1 N1 . 1.345(13) ?
C1 N2 . 1.381(12) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.311(16) ?
C2 N2 . 1.414(13) ?
C3 H3 . 0.9500 ?
C3 N1 . 1.391(13) ?
C4 C5 . 1.396(15) ?
C4 C9 . 1.371(17) ?
C4 N1 . 1.439(14) ?
C5 C6 . 1.386(18) ?
C5 C12 . 1.484(17) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.39(2) ?
C7 C8 . 1.369(19) ?
C7 C11 . 1.531(19) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.379(17) ?
C9 C10 . 1.529(15) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C14 . 1.395(14) ?
C13 C18 . 1.389(14) ?
C13 N2 . 1.418(13) ?
C14 C15 . 1.374(16) ?
C14 C21 . 1.509(14) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.377(16) ?
C16 C17 . 1.371(14) ?
C16 C20 . 1.524(16) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.414(14) ?
C18 C19 . 1.500(13) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 Ir1 . 2.054(8) ?
C22 N5 . 1.350(13) ?
C22 N6 . 1.366(12) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.338(18) ?
C23 N6 . 1.377(14) ?
C24 H24 . 0.9500 ?
C24 N5 . 1.413(14) ?
C25 C26 . 1.370(18) ?
C25 C30 . 1.429(19) ?
C25 N5 . 1.449(15) ?
C26 C27 . 1.39(2) ?
C26 C33 . 1.49(2) ?
C27 H27 . 0.9500 ?
C27 C28 . 1.41(3) ?
C28 C29 . 1.36(3) ?
C28 C32 . 1.53(2) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.39(2) ?
C30 C31 . 1.49(2) ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C34 C35 . 1.393(16) ?
C34 C39 . 1.413(14) ?
C34 N6 . 1.440(14) ?
C35 C36 . 1.384(17) ?
C35 C42 . 1.513(15) ?
C36 H36 . 0.9500 ?
C36 C37 . 1.387(16) ?
C37 C38 . 1.400(17) ?
C37 C41 . 1.499(18) ?
C38 H38 . 0.9500 ?
C38 C39 . 1.368(16) ?
C39 C40 . 1.517(16) ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C43 Ir2 . 2.022(9) ?
C43 N7 . 1.372(11) ?
C43 N8 . 1.363(12) ?
C44 H44 . 0.9500 ?
C44 C45 . 1.340(14) ?
C44 N7 . 1.408(12) ?
C45 H45 . 0.9500 ?
C45 N8 . 1.412(11) ?
C46 C47 . 1.401(12) ?
C46 C51 . 1.389(13) ?
C46 N8 . 1.446(12) ?
C47 C48 . 1.382(13) ?
C47 C54 . 1.495(12) ?
C48 H48 . 0.9500 ?
C48 C49 . 1.382(13) ?
C49 C50 . 1.387(14) ?
C49 C53 . 1.506(14) ?
C50 H50 . 0.9500 ?
C50 C51 . 1.382(14) ?
C51 C52 . 1.509(13) ?
C52 H52A . 0.9800 ?
C52 H52B . 0.9800 ?
C52 H52C . 0.9800 ?
C53 H53A . 0.9800 ?
C53 H53B . 0.9800 ?
C53 H53C . 0.9800 ?
C54 H54A . 0.9800 ?
C54 H54B . 0.9800 ?
C54 H54C . 0.9800 ?
C55 C56 . 1.416(15) ?
C55 C60 . 1.399(16) ?
C55 N7 . 1.424(13) ?
C56 C57 . 1.363(19) ?
C56 C63 . 1.523(19) ?
C57 H57 . 0.9500 ?
C57 C58 . 1.37(2) ?
C58 C59 . 1.38(2) ?
C58 C62 . 1.523(18) ?
C59 H59 . 0.9500 ?
C59 C60 . 1.377(16) ?
C60 C61 . 1.491(16) ?
C61 H61A . 0.9800 ?
C61 H61B . 0.9800 ?
C61 H61C . 0.9800 ?
C62 H62A . 0.9800 ?
C62 H62B . 0.9800 ?
C62 H62C . 0.9800 ?
C63 H63A . 0.9800 ?
C63 H63B . 0.9800 ?
C63 H63C . 0.9800 ?
C64 H64 . 0.9500 ?
C64 C65 . 1.366(16) ?
C64 N3 . 1.316(15) ?
C65 H65 . 0.9500 ?
C65 N4 . 1.309(17) ?
C66 H66 . 0.9500 ?
C66 C67 . 1.350(19) ?
C66 N4 . 1.328(19) ?
C67 H67 . 0.9500 ?
C67 N3 . 1.370(15) ?
C68 H68 . 0.9500 ?
C68 C69 . 1.384(13) ?
C68 N9 . 1.337(12) ?
C69 H69 . 0.9500 ?
C69 N9 2_756 1.345(12) ?
Cl1 Cu8 . 2.127(3) ?
Cl2 Cu9 . 2.129(3) ?
Cl3 Cu2 . 2.183(3) ?
Cl3 Cu5 . 2.290(3) ?
Cl4 Cu1 . 2.172(3) ?
Cl4 Cu6 . 2.287(3) ?
Cu1 Cu3 . 2.8138(19) ?
Cu1 Cu4 . 2.716(2) ?
Cu1 Cu6 . 2.6274(18) ?
Cu1 Ir1 . 2.5227(15) ?
Cu2 Cu3 . 2.716(2) ?
Cu2 Cu4 . 2.8052(19) ?
Cu2 Cu5 . 2.5877(18) ?
Cu2 Ir1 . 2.5338(15) ?
Cu3 Cu4 . 2.4916(18) ?
Cu3 Cu5 . 2.6364(18) ?
Cu3 Cu6 . 2.6145(18) ?
Cu3 Ir1 . 2.6325(13) ?
Cu3 Ir2 . 2.5665(13) ?
Cu4 Cu5 . 2.5860(18) ?
Cu4 Cu6 . 2.6325(18) ?
Cu4 Ir1 . 2.7478(13) ?
Cu4 Ir3 . 2.6337(13) ?
Cu5 Cu7 . 2.5597(18) ?
Cu5 Ir2 . 2.6856(13) ?
Cu5 Ir3 . 2.6585(13) ?
Cu6 Cu10 . 2.5899(17) ?
Cu6 Ir2 . 2.6763(12) ?
Cu6 Ir3 . 2.6559(13) ?
Cu7 Cu8 . 2.5971(19) ?
Cu7 Cu9 . 2.5615(19) ?
Cu7 Cu10 . 3.0417(18) ?
Cu7 Ir2 . 2.6089(13) ?
Cu7 Ir3 . 2.6462(13) ?
Cu7 N3 . 1.992(8) ?
Cu8 Cu10 . 2.6155(18) ?
Cu8 Ir2 . 2.5304(13) ?
Cu9 Cu10 . 2.5802(18) ?
Cu9 Ir3 . 2.5350(13) ?
Cu10 Ir2 . 2.6378(13) ?
Cu10 Ir3 . 2.6847(13) ?
Cu10 N9 . 2.014(7) ?
O1 H1A . 0.8400 ?
O1 H1B . 0.8400 ?
O1 C70 . 1.45(3) ?
O1 C72 . 1.48(5) ?
C71 H71A . 0.9800 ?
C71 H71B . 0.9800 ?
C71 H71C . 0.9800 ?
C71 O2 . 1.40(3) ?
O2 H2A . 0.8400 ?
C70 H70A . 0.9800 ?
C70 H70B . 0.9800 ?
C70 H70C . 0.9800 ?
C72 H72A . 0.9800 ?
C72 H72B . 0.9800 ?
C72 H72C . 0.9800 ?
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
O2 H2A O1 . 0.84 1.87 2.62(2) 148.3 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
C2 C3 N1 C1 . . . . -1.4(13) ?
C2 C3 N1 C4 . . . . 179.6(10) ?
C3 C2 N2 C1 . . . . 0.0(12) ?
C3 C2 N2 C13 . . . . 174.9(9) ?
C4 C5 C6 C7 . . . . -3.0(18) ?
C5 C4 C9 C8 . . . . 2.0(17) ?
C5 C4 C9 C10 . . . . -177.3(10) ?
C5 C4 N1 C1 . . . . -86.3(13) ?
C5 C4 N1 C3 . . . . 92.5(12) ?
C5 C6 C7 C8 . . . . 5(2) ?
C5 C6 C7 C11 . . . . -176.8(15) ?
C6 C7 C8 C9 . . . . -4(2) ?
C7 C8 C9 C4 . . . . 0.4(19) ?
C7 C8 C9 C10 . . . . 179.7(12) ?
C9 C4 C5 C6 . . . . -0.7(16) ?
C9 C4 C5 C12 . . . . 176.5(11) ?
C9 C4 N1 C1 . . . . 95.7(13) ?
C9 C4 N1 C3 . . . . -85.5(13) ?
C11 C7 C8 C9 . . . . 178.2(15) ?
C12 C5 C6 C7 . . . . 179.8(12) ?
C13 C14 C15 C16 . . . . -0.3(14) ?
C14 C13 C18 C17 . . . . -1.7(13) ?
C14 C13 C18 C19 . . . . -179.5(8) ?
C14 C13 N2 C1 . . . . 85.1(12) ?
C14 C13 N2 C2 . . . . -88.8(11) ?
C14 C15 C16 C17 . . . . -0.9(15) ?
C14 C15 C16 C20 . . . . 176.6(10) ?
C15 C16 C17 C18 . . . . 0.9(14) ?
C16 C17 C18 C13 . . . . 0.4(13) ?
C16 C17 C18 C19 . . . . 178.3(9) ?
C18 C13 C14 C15 . . . . 1.7(13) ?
C18 C13 C14 C21 . . . . 178.7(8) ?
C18 C13 N2 C1 . . . . -93.6(11) ?
C18 C13 N2 C2 . . . . 92.5(11) ?
C20 C16 C17 C18 . . . . -176.6(9) ?
C21 C14 C15 C16 . . . . -177.4(9) ?
C23 C24 N5 C22 . . . . -1.3(14) ?
C23 C24 N5 C25 . . . . -177.1(11) ?
C24 C23 N6 C22 . . . . -1.1(13) ?
C24 C23 N6 C34 . . . . 174.9(10) ?
C25 C26 C27 C28 . . . . 1(2) ?
C26 C25 C30 C29 . . . . 3.0(18) ?
C26 C25 C30 C31 . . . . 179.6(12) ?
C26 C25 N5 C22 . . . . -85.4(14) ?
C26 C25 N5 C24 . . . . 89.7(14) ?
C26 C27 C28 C29 . . . . 1(2) ?
C26 C27 C28 C32 . . . . -177.0(14) ?
C27 C28 C29 C30 . . . . -2(2) ?
C28 C29 C30 C25 . . . . 0(2) ?
C28 C29 C30 C31 . . . . -177.1(14) ?
C30 C25 C26 C27 . . . . -3.3(18) ?
C30 C25 C26 C33 . . . . 178.2(12) ?
C30 C25 N5 C22 . . . . 93.7(13) ?
C30 C25 N5 C24 . . . . -91.2(13) ?
C32 C28 C29 C30 . . . . 176.6(15) ?
C33 C26 C27 C28 . . . . 179.6(14) ?
C34 C35 C36 C37 . . . . 0.1(15) ?
C35 C34 C39 C38 . . . . -3.9(14) ?
C35 C34 C39 C40 . . . . 176.9(9) ?
C35 C34 N6 C22 . . . . 86.5(12) ?
C35 C34 N6 C23 . . . . -88.9(13) ?
C35 C36 C37 C38 . . . . -3.0(15) ?
C35 C36 C37 C41 . . . . 176.2(10) ?
C36 C37 C38 C39 . . . . 2.5(15) ?
C37 C38 C39 C34 . . . . 0.8(14) ?
C37 C38 C39 C40 . . . . -180.0(9) ?
C39 C34 C35 C36 . . . . 3.4(15) ?
C39 C34 C35 C42 . . . . -178.8(9) ?
C39 C34 N6 C22 . . . . -93.8(12) ?
C39 C34 N6 C23 . . . . 90.8(12) ?
C41 C37 C38 C39 . . . . -176.6(10) ?
C42 C35 C36 C37 . . . . -177.6(10) ?
C44 C45 N8 C43 . . . . -0.6(10) ?
C44 C45 N8 C46 . . . . -178.2(8) ?
C45 C44 N7 C43 . . . . 1.1(10) ?
C45 C44 N7 C55 . . . . 178.9(9) ?
C46 C47 C48 C49 . . . . -0.1(13) ?
C47 C46 C51 C50 . . . . 6.6(13) ?
C47 C46 C51 C52 . . . . -175.1(8) ?
C47 C46 N8 C43 . . . . -93.9(10) ?
C47 C46 N8 C45 . . . . 83.4(10) ?
C47 C48 C49 C50 . . . . 3.8(14) ?
C47 C48 C49 C53 . . . . -175.6(9) ?
C48 C49 C50 C51 . . . . -2.4(14) ?
C49 C50 C51 C46 . . . . -2.6(14) ?
C49 C50 C51 C52 . . . . 179.1(9) ?
C51 C46 C47 C48 . . . . -5.3(13) ?
C51 C46 C47 C54 . . . . 176.8(8) ?
C51 C46 N8 C43 . . . . 85.6(11) ?
C51 C46 N8 C45 . . . . -97.1(10) ?
C53 C49 C50 C51 . . . . 177.0(9) ?
C54 C47 C48 C49 . . . . 177.8(8) ?
C55 C56 C57 C58 . . . . -1.8(17) ?
C56 C55 C60 C59 . . . . -0.3(14) ?
C56 C55 C60 C61 . . . . -176.9(9) ?
C56 C55 N7 C43 . . . . -89.4(11) ?
C56 C55 N7 C44 . . . . 93.1(11) ?
C56 C57 C58 C59 . . . . 4(2) ?
C56 C57 C58 C62 . . . . -178.1(12) ?
C57 C58 C59 C60 . . . . -3.9(19) ?
C58 C59 C60 C55 . . . . 2.3(17) ?
C58 C59 C60 C61 . . . . 178.9(11) ?
C60 C55 C56 C57 . . . . 0.0(14) ?
C60 C55 C56 C63 . . . . 176.0(9) ?
C60 C55 N7 C43 . . . . 90.0(12) ?
C60 C55 N7 C44 . . . . -87.5(11) ?
C62 C58 C59 C60 . . . . 177.8(12) ?
C63 C56 C57 C58 . . . . -177.7(12) ?
C64 C65 N4 C66 . . . . 5(3) ?
C65 C64 N3 C67 . . . . -9(2) ?
C65 C64 N3 Cu7 . . . . -170.7(12) ?
C66 C67 N3 C64 . . . . 11(2) ?
C66 C67 N3 Cu7 . . . . 171.4(14) ?
C67 C66 N4 C65 . . . . -3(3) ?
C69 C68 N9 C69 . . . 2_756 -1.0(14) ?
C69 C68 N9 Cu10 . . . . 176.7(7) ?
Ir1 C22 N5 C24 . . . . -173.9(8) ?
Ir1 C22 N5 C25 . . . . 1.6(16) ?
Ir1 C22 N6 C23 . . . . 174.8(8) ?
Ir1 C22 N6 C34 . . . . -1.1(14) ?
Ir2 C43 N7 C44 . . . . 175.2(6) ?
Ir2 C43 N7 C55 . . . . -2.5(13) ?
Ir2 C43 N8 C45 . . . . -175.4(6) ?
Ir2 C43 N8 C46 . . . . 2.2(12) ?
Ir3 C1 N1 C3 . . . . 179.5(7) ?
Ir3 C1 N1 C4 . . . . -1.6(15) ?
Ir3 C1 N2 C2 . . . . -179.1(7) ?
Ir3 C1 N2 C13 . . . . 6.2(13) ?
N1 C1 N2 C2 . . . . -0.8(10) ?
N1 C1 N2 C13 . . . . -175.5(9) ?
N1 C4 C5 C6 . . . . -178.6(10) ?
N1 C4 C5 C12 . . . . -1.4(15) ?
N1 C4 C9 C8 . . . . 179.8(10) ?
N1 C4 C9 C10 . . . . 0.5(15) ?
N2 C1 N1 C3 . . . . 1.4(11) ?
N2 C1 N1 C4 . . . . -179.7(9) ?
N2 C2 C3 N1 . . . . 0.9(13) ?
N2 C13 C14 C15 . . . . -177.0(8) ?
N2 C13 C14 C21 . . . . 0.0(13) ?
N2 C13 C18 C17 . . . . 176.9(8) ?
N2 C13 C18 C19 . . . . -0.9(13) ?
N3 C64 C65 N4 . . . . 1(3) ?
N4 C66 C67 N3 . . . . -5(3) ?
N5 C22 N6 C23 . . . . 0.3(11) ?
N5 C22 N6 C34 . . . . -175.6(9) ?
N5 C25 C26 C27 . . . . 175.8(11) ?
N5 C25 C26 C33 . . . . -2.7(17) ?
N5 C25 C30 C29 . . . . -176.1(10) ?
N5 C25 C30 C31 . . . . 0.5(17) ?
N6 C22 N5 C24 . . . . 0.6(11) ?
N6 C22 N5 C25 . . . . 176.2(10) ?
N6 C23 C24 N5 . . . . 1.4(14) ?
N6 C34 C35 C36 . . . . -176.9(9) ?
N6 C34 C35 C42 . . . . 0.9(14) ?
N6 C34 C39 C38 . . . . 176.5(8) ?
N6 C34 C39 C40 . . . . -2.8(13) ?
N7 C43 N8 C45 . . . . 1.2(9) ?
N7 C43 N8 C46 . . . . 178.8(7) ?
N7 C44 C45 N8 . . . . -0.3(10) ?
N7 C55 C56 C57 . . . . 179.4(9) ?
N7 C55 C56 C63 . . . . -4.6(13) ?
N7 C55 C60 C59 . . . . -179.7(9) ?
N7 C55 C60 C61 . . . . 3.7(14) ?
N8 C43 N7 C44 . . . . -1.4(9) ?
N8 C43 N7 C55 . . . . -179.2(8) ?
N8 C46 C47 C48 . . . . 174.2(7) ?
N8 C46 C47 C54 . . . . -3.7(12) ?
N8 C46 C51 C50 . . . . -172.9(8) ?
N8 C46 C51 C52 . . . . 5.4(13) ?
N9 C68 C69 N9 . . . 2_756 1.0(15) ?