#------------------------------------------------------------------------------
#$Date: 2026-04-11 01:31:29 +0200 (Sat 11 de Apr de 2026) $
#$Revision: 305514 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/08/7720869.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720869
loop_
_publ_author_name
'Grenda, Sabrina'
'Yairi, Haruki'
'Fujimoto, Torao'
'Fabelo, Oscar'
'Kibalin, Iurii'
'Claiser, Nicolas'
'Maurice, Rémi'
'Gukasov, Arsen'
'Canadillas-Delgado, Laura'
'Rodriguez-Velamazan, J Alberto'
'Jacquot, Jean-François'
'Mitsuhashi, Ryoji'
'Mikuriya, Masahiro'
'Handa, Makoto'
'Luneau, Dominique'
_publ_section_title
;
 The Electron and Spin Distributions and Magnetic Anisotropy in
 Mixed-Valent Diruthenium(V) Tetracarboxylates from Crystallography and
 Theory
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00342G
_journal_year                    2026
_chemical_formula_sum            'C32 H64 Br2 N O8 Ru2'
_chemical_formula_weight         952.9
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2026-03-27 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                98.537(16)
_cell_angle_beta                 95.070(14)
_cell_angle_gamma                109.360(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1649(18)
_cell_length_b                   12.5424(19)
_cell_length_c                   14.114(2)
_cell_measurement_reflns_used    1589
_cell_measurement_temperature    2
_cell_measurement_theta_max      61.71
_cell_measurement_theta_min      3.15
_cell_volume                     1987.2(5)
_computing_data_collection       'NOMAD software from ILL'
_computing_structure_refinement  'JANA2020 Package version 2.1'
_computing_structure_solution
'Superflip software included in JANA2020 package'
_diffrn_ambient_temperature      2
_diffrn_detector_area_resol_mean 2.03
_diffrn_measured_fraction_theta_full 0.92
_diffrn_measured_fraction_theta_max 0.7
_diffrn_measurement_device_type
'D19 position-sensitive detector diffractometer'
_diffrn_measurement_method       'omega step-scans'
_diffrn_radiation_monochromator  'copper 331'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.950
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32546
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         61.11
_diffrn_reflns_theta_min         4.62
_diffrn_source                   'neutron source'
_diffrn_source_power             55000
_diffrn_source_type              'ILL High Flux Reactor, beam H11'
_exptl_absorpt_coefficient_mu    0.3413
_exptl_absorpt_correction_T_max  0.599
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.5925
_exptl_crystal_description       prism
_exptl_crystal_F_000             113.62
_exptl_crystal_size_max          3.5
_exptl_crystal_size_mid          2.5
_exptl_crystal_size_min          1.5
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.2483
_refine_ls_goodness_of_fit_ref   3.0625
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    14
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         18384
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.0077
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.03F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                15027
_reflns_number_total             18384
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            d6dt00342g2.cif
_cod_data_source_block           I
_cod_original_cell_volume        1987.2(6)
_cod_original_formula_sum        'C32 H64 Br2 N1 O8 Ru2'
_cod_database_code               7720869
_jana_m40_file
;
  114    0    0    1    0
 0.148079 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Ru1a      6  2     1.000000 0.101596 0.531899 1.003181
 0.005600 0.006493 0.004169 0.002449 0.001172 0.000769      0111111111
Ru1b      6  2     1.000000 0.528439-0.075889 0.514783
 0.005797 0.006282 0.004701 0.002395 0.001074 0.001346      0111111111
Br1b      3  2     1.000000 0.599350-0.248510 0.545680
 0.007277 0.007832 0.005936 0.002731 0.001361 0.002122      0111111111
Br1a      3  2     1.000000 0.335013 0.601320 1.018237
 0.006826 0.009383 0.006151 0.002705 0.001492 0.001460      0111111111
O1a       5  2     1.000000 0.088362 0.624837 0.898933
 0.006525 0.009650 0.008014 0.002539 0.001742 0.003285      0111111111
O2a       5  2     1.000000-0.108320 0.565312 0.894065
 0.006273 0.009855 0.007836 0.002331 0.001408 0.003640      0111111111
O3a       5  2     1.000000 0.083344 0.392051 0.901938
 0.007270 0.009082 0.007367 0.002551 0.000847-0.000921      0111111111
O4a       5  2     1.000000-0.113571 0.327912 0.896929
 0.007020 0.008614 0.007280 0.002605 0.001389 0.000024      0111111111
O1b       5  2     1.000000 0.563133-0.007869 0.658144
 0.010824 0.009557 0.005662 0.004968 0.001031 0.001954      0111111111
O2b       5  2     1.000000 0.506705 0.138708 0.630484
 0.010062 0.008062 0.006271 0.003699 0.000857 0.000846      0111111111
O3b       5  2     1.000000 0.695760 0.017283 0.498105
 0.006912 0.009253 0.007773 0.003264 0.001901 0.002746      0111111111
O4b       5  2     1.000000 0.639745 0.163315 0.466909
 0.005896 0.007938 0.009936 0.002126 0.002100 0.002695      0111111111
N1        4  2     1.000000 0.486056 0.519060 0.747797
 0.007604 0.008010 0.006726 0.002578 0.001307 0.001557      0111111111
C1a       1  2     1.000000-0.012622 0.626038 0.868603
 0.007123 0.008118 0.006899 0.002188 0.001129 0.002689      0111111111
C1b       1  2     1.000000 0.542930 0.083604 0.687586
 0.007309 0.009499 0.004619 0.002601 0.000964 0.001020      0111111111
C2a       1  2     1.000000-0.020080 0.704359 0.798272
 0.008739 0.009921 0.008406 0.002524 0.000514 0.003200      0111111111
C2b       1  2     1.000000 0.563386 0.129397 0.795046
 0.009756 0.010177 0.006342 0.003476 0.000654-0.000070      0111111111
C3a       1  2     1.000000 0.074944 0.825017 0.829928
 0.012161 0.008704 0.011162 0.002404 0.003407 0.003403      0111111111
C3b       1  2     1.000000 0.543995 0.035623 0.856738
 0.011536 0.014923 0.007370 0.003012 0.001865 0.003810      0111111111
C4a       1  2     1.000000 0.064503 0.886339 0.928666
 0.019104 0.012485 0.014036 0.003644 0.002085-0.001126      0111111111
C4b       1  2     1.000000 0.417166-0.051171 0.836684
 0.014548 0.023240 0.016060-0.000408 0.002072 0.008104      0111111111
C5a       1  2     1.000000-0.019247 0.316359 0.873424
 0.007709 0.008034 0.006261 0.002920 0.000857 0.000336      0111111111
C5b       1  2     1.000000 0.716576 0.114778 0.473556
 0.005801 0.008173 0.007790 0.002281 0.001933 0.002392      0111111111
C6a       1  2     1.000000-0.025693 0.205921 0.809374
 0.007566 0.009004 0.009246 0.001976 0.001651-0.001268      0111111111
C6b       1  2     1.000000 0.836202 0.174441 0.446594
 0.006875 0.009823 0.009087 0.002536 0.002008 0.003103      0111111111
C7a       1  2     1.000000-0.148082 0.113759 0.779792
 0.008358 0.009073 0.011473 0.002645 0.001112-0.000392      0111111111
C7b       1  2     1.000000 0.939176 0.151830 0.499447
 0.008265 0.013654 0.008869 0.004151 0.001437 0.003622      0111111111
C8a       1  2     1.000000-0.143301 0.000314 0.728030
 0.012175 0.009647 0.011930 0.003484 0.000771-0.000549      0111111111
C8b       1  2     1.000000 1.053693 0.207835 0.460517
 0.007688 0.015804 0.014081 0.003451 0.002452 0.003693      0111111111
C1        1  2     1.000000 0.560985 0.606899 0.835748
 0.009887 0.008863 0.006213 0.002306 0.001288 0.001045      0111111111
C2        1  2     1.000000 0.636121 0.723278 0.815635
 0.011405 0.009888 0.006925 0.001189 0.001190 0.001436      0111111111
C3        1  2     1.000000 0.709341 0.800363 0.910350
 0.033493 0.012562 0.009616-0.007591-0.000370 0.000345      0111111111
C41       1  2     0.724576 0.645124 0.827200 0.988861
 0.020050 0.012867 0.010745 0.004345 0.003460 0.000675      1111111111
C5        1  2     1.000000 0.560692 0.491899 0.673526
 0.008428 0.009380 0.007837 0.003586 0.001647 0.001604      0111111111
C6        1  2     1.000000 0.650400 0.440580 0.707811
 0.009277 0.012570 0.008711 0.004961 0.001899 0.002060      0111111111
C7        1  2     1.000000 0.728158 0.433464 0.629162
 0.009232 0.013187 0.009425 0.004754 0.002500 0.002525      0111111111
C8        1  2     1.000000 0.815832 0.376213 0.656871
 0.010975 0.015649 0.011867 0.006877 0.001401 0.000780      0111111111
C9        1  2     1.000000 0.419661 0.413221 0.787554
 0.008302 0.008707 0.006810 0.002237 0.000758 0.001495      0111111111
C10       1  2     1.000000 0.333504 0.313511 0.713230
 0.011291 0.009668 0.008044 0.001295 0.001102 0.002005      0111111111
C11       1  2     1.000000 0.273279 0.214944 0.764219
 0.009752 0.010295 0.010629 0.002251 0.001945 0.003505      0111111111
C12       1  2     1.000000 0.189627 0.109264 0.692726
 0.012076 0.010072 0.014861 0.002027 0.003421 0.000785      0111111111
C13       1  2     1.000000 0.401756 0.563844 0.694360
 0.009364 0.009600 0.007938 0.004725 0.002445 0.003151      0111111111
C14       1  2     1.000000 0.317620 0.599070 0.754115
 0.011662 0.014641 0.008199 0.007363 0.003248 0.003013      0111111111
C15       1  2     1.000000 0.230689 0.631002 0.688230
 0.010586 0.012848 0.010943 0.005801 0.002102 0.003316      0111111111
C16       1  2     1.000000 0.137886 0.526979 0.621356
 0.010807 0.015652 0.018514 0.003664-0.001424 0.002658      0111111111
H2a1      2  2     1.000000-0.109052 0.708431 0.792065
 0.017199 0.030639 0.031863 0.010011 0.002430 0.011072      0111111111
H2a2      2  2     1.000000-0.009598 0.663983 0.727264
 0.034945 0.026094 0.014731 0.008960 0.005620 0.002989      0111111111
H2b1      2  2     1.000000 0.507179 0.180249 0.809271
 0.031680 0.029629 0.026398 0.020624 0.005294 0.000404      0111111111
H2b2      2  2     1.000000 0.654456 0.192428 0.814225
 0.017976 0.022505 0.021758-0.002652-0.000709 0.001940      0111111111
H3a1      2  2     1.000000 0.162452 0.818650 0.831618
 0.015864 0.028236 0.035856 0.005364 0.006675 0.002747      0111111111
H3a2      2  2     1.000000 0.066741 0.876759 0.774533
 0.042355 0.022969 0.023597 0.008294 0.003450 0.012342      0111111111
H3b1      2  2     1.000000 0.604555-0.010734 0.843105
 0.029053 0.026328 0.031166 0.014920 0.006276 0.009467      0111111111
H3b2      2  2     1.000000 0.567092 0.078811 0.933513
 0.036530 0.034620 0.011701 0.006880-0.000533 0.000192      0111111111
H4a1      2  2     1.000000-0.022436 0.895634 0.929296
 0.037844 0.050594 0.044771 0.025487 0.013132-0.002310      0111111111
H4a2      2  2     1.000000 0.130620 0.972513 0.948357
 0.046432 0.020320 0.041345-0.003371 0.006097-0.005408      0111111111
H4a3      2  2     1.000000 0.077267 0.839587 0.985134
 0.066342 0.034106 0.018971 0.018126 0.004684 0.007410      0111111111
H4b1      2  2     1.000000 0.395473-0.099006 0.762476
 0.036649 0.042232 0.026418-0.009655 0.000268 0.001732      0111111111
H4b2      2  2     1.000000 0.354423-0.006615 0.848329
 0.021299 0.052244 0.068412 0.011960 0.009188 0.015513      0111111111
H4b3      2  2     1.000000 0.403326-0.112429 0.886266
 0.040947 0.037845 0.033992 0.000551 0.005661 0.022719      0111111111
H6a1      2  2     1.000000 0.033989 0.172514 0.849155
 0.021027 0.021958 0.035013 0.010782-0.007305-0.000848      0111111111
H6a2      2  2     1.000000 0.016298 0.230464 0.746011
 0.035307 0.025787 0.019672 0.004526 0.014929 0.001136      0111111111
H6b1      2  2     1.000000 0.851800 0.266778 0.456273
 0.017528 0.017451 0.037077 0.005217 0.005894 0.007902      0111111111
H6b2      2  2     1.000000 0.828421 0.144505 0.367627
 0.022556 0.034657 0.014807 0.008797 0.002177 0.002685      0111111111
H7a1      2  2     1.000000-0.203331 0.143986 0.732340
 0.022734 0.027093 0.032616 0.011903-0.006652 0.003842      0111111111
H7a2      2  2     1.000000-0.191005 0.100427 0.843837
 0.025589 0.025141 0.024552 0.004438 0.012118 0.000028      0111111111
H7b1      2  2     1.000000 0.918580 0.058281 0.492015
 0.024405 0.021565 0.042309 0.009451 0.004120 0.012135      0111111111
H7b2      2  2     1.000000 0.948632 0.186201 0.577125
 0.026944 0.042339 0.015527 0.012381 0.000651 0.001956      0111111111
H8a1      2  2     1.000000-0.103216 0.010811 0.662429
 0.045375 0.030308 0.024396 0.012607 0.017236 0.001603      0111111111
H8a2      2  2     1.000000-0.232211-0.065154 0.704716
 0.021340 0.022411 0.038542-0.000705-0.001134-0.005461      0111111111
H8a3      2  2     1.000000-0.091441-0.034012 0.774458
 0.037804 0.029467 0.033928 0.019529-0.003889 0.005694      0111111111
H8b1      2  2     1.000000 1.046774 0.173031 0.383923
 0.026812 0.042135 0.022460 0.010375 0.008071-0.000321      0111111111
H8b2      2  2     1.000000 1.128842 0.194364 0.498383
 0.019744 0.050218 0.037485 0.016349 0.000465 0.015718      0111111111
H8b3      2  2     1.000000 1.074769 0.299976 0.466926
 0.029924 0.021146 0.051101 0.005379 0.011054 0.007177      0111111111
H1a       2  2     1.000000 0.498539 0.616624 0.884808
 0.023986 0.025257 0.017041 0.006772 0.009236 0.000856      0111111111
H1b       2  2     1.000000 0.616071 0.565457 0.870233
 0.024777 0.020404 0.020975 0.009617-0.004071 0.004498      0111111111
H2a       2  2     1.000000 0.582285 0.765919 0.782236
 0.029561 0.023547 0.040530 0.008527-0.005327 0.012927      0111111111
H2b       2  2     1.000000 0.696600 0.713804 0.765062
 0.031712 0.028194 0.031426 0.002569 0.019813-0.000343      0111111111
H41a      2  2     0.724576 0.702406 0.886021 1.052417
 0.035036 0.032731 0.027169 0.000317 0.002812-0.009345      0111111111
H41b      2  2     0.724576 0.590032 0.750950 1.013595
 0.040267 0.026001 0.032506-0.001904 0.018478 0.005166      0111111111
H41c      2  2     0.724576 0.588482 0.870190 0.962450
 0.054467 0.053699 0.041571 0.043669 0.015419 0.011312      0111111111
H5a       2  2     1.000000 0.498975 0.432905 0.610995
 0.019488 0.024276 0.017488 0.006325-0.003072-0.003617      0111111111
H5b       2  2     1.000000 0.604472 0.573694 0.649511
 0.020723 0.020162 0.027734 0.006699 0.010245 0.011259      0111111111
H6a       2  2     1.000000 0.605243 0.353382 0.721034
 0.028047 0.021280 0.038496 0.010595 0.013805 0.014832      0111111111
H6b       2  2     1.000000 0.706561 0.491407 0.775994
 0.027303 0.037098 0.015595 0.016307-0.004393-0.004424      0111111111
H7a       2  2     1.000000 0.672029 0.384877 0.560496
 0.024839 0.038181 0.015967 0.013479 0.000489-0.001793      0111111111
H7b       2  2     1.000000 0.776028 0.521052 0.617119
 0.029156 0.022841 0.036351 0.009119 0.013730 0.013362      0111111111
H8a       2  2     1.000000 0.874520 0.375059 0.603187
 0.032372 0.048184 0.029754 0.023759 0.016868 0.010456      0111111111
H8b       2  2     1.000000 0.769781 0.287639 0.662909
 0.033302 0.022331 0.050743 0.010669 0.005646 0.011437      0111111111
H8c       2  2     1.000000 0.870100 0.420610 0.727180
 0.035276 0.041536 0.023595 0.020811-0.007876-0.005402      0111111111
H9a       2  2     1.000000 0.374649 0.443487 0.843943
 0.024042 0.021797 0.019336 0.007658 0.009135 0.002401      0111111111
H9b       2  2     1.000000 0.487793 0.387058 0.824411
 0.019520 0.023402 0.025589 0.008771-0.000148 0.010552      0111111111
H10a      2  2     1.000000 0.378057 0.283173 0.656122
 0.036952 0.027349 0.020589 0.002089 0.015350-0.002136      0111111111
H10b      2  2     1.000000 0.264748 0.339239 0.676746
 0.029184 0.024438 0.033707 0.006806-0.010723 0.009989      0111111111
H11a      2  2     1.000000 0.226239 0.244774 0.818613
 0.027195 0.033182 0.022895 0.005219 0.012769-0.001879      0111111111
H11b      2  2     1.000000 0.340694 0.191398 0.804269
 0.027552 0.029554 0.037361 0.010822-0.004576 0.016377      0111111111
H12a      2  2     1.000000 0.237130 0.080216 0.638747
 0.038138 0.033081 0.039587 0.011540 0.016186-0.008358      0111111111
H12b      2  2     1.000000 0.119222 0.129063 0.653679
 0.033053 0.034022 0.033467 0.012987-0.010778 0.000609      0111111111
H12c      2  2     1.000000 0.148082 0.038681 0.729403
 0.044357 0.022934 0.037751-0.001437 0.010648 0.012238      0111111111
H13a      2  2     1.000000 0.353841 0.495036 0.631884
 0.021385 0.022256 0.016797 0.007506-0.002350-0.003056      0111111111
H13b      2  2     1.000000 0.456775 0.636489 0.664625
 0.024297 0.021230 0.026072 0.009636 0.010239 0.013309      0111111111
H14a      2  2     1.000000 0.365626 0.672673 0.812065
 0.029244 0.036342 0.019211 0.017135-0.001931-0.006428      0111111111
H14b      2  2     1.000000 0.267184 0.529949 0.790739
 0.028776 0.036299 0.030115 0.016541 0.016074 0.021239      0111111111
H15a      2  2     1.000000 0.186853 0.676543 0.734760
 0.030258 0.035568 0.029784 0.021454 0.004929-0.002588      0111111111
H15b      2  2     1.000000 0.280528 0.691679 0.644885
 0.022743 0.028183 0.034539 0.005877 0.006518 0.018478      0111111111
H16a      2  2     1.000000 0.176109 0.484002 0.567518
 0.033983 0.043531 0.038453 0.015337-0.000290-0.016262      0111111111
H16b      2  2     1.000000 0.071142 0.550455 0.580666
 0.026555 0.034847 0.038386 0.012060-0.007914 0.006757      0111111111
H16c      2  2     1.000000 0.092341 0.463464 0.662330
 0.036123 0.034477 0.050827-0.005037-0.000690 0.020891      0111111111
H3b       2  2     0.724576 0.772692 0.755211 0.938250
 0.027825 0.037641 0.030663 0.013246-0.007284 0.002816      0111000000
C42       1  2     0.275424 0.752513 0.763761 0.983659
 0.015592 0.013684 0.010206 0.004909 0.001186 0.004670      0111111111
H3c       2  2     1.000000 0.767713 0.880974 0.892331
 0.048144 0.024162 0.030211-0.010155 0.004183 0.006522      0111111111
H3d       2  2     0.275424 0.632926 0.820439 0.934623
 0.027825 0.037641 0.030663 0.013246-0.007284 0.002816      0111111111
H42a      2  2     0.275424 0.798706 0.833151 1.048371
 0.037334 0.018872 0.027344 0.003752-0.004496-0.000221      0111111111
H42b      2  2     0.275424 0.694441 0.691915 1.010791
 0.026937 0.033575 0.039587-0.008361 0.000685 0.029004      0111111111
H42c      2  2     0.275424 0.816098 0.731756 0.952082
 0.020456 0.042931 0.042729 0.022054 0.002003 0.003874      0111111111
--------------------------   s.u. block   --------------------------------------
 0.000299 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Ru1a               0.000000 0.000080 0.000080 0.000061
 0.000304 0.000337 0.000256 0.000252 0.000226 0.000230
Ru1b               0.000000 0.000080 0.000081 0.000062
 0.000309 0.000335 0.000260 0.000249 0.000229 0.000230
Br1b               0.000000 0.000088 0.000088 0.000067
 0.000339 0.000372 0.000284 0.000275 0.000252 0.000254
Br1a               0.000000 0.000089 0.000091 0.000068
 0.000337 0.000385 0.000291 0.000279 0.000254 0.000261
O1a                0.000000 0.000105 0.000109 0.000084
 0.000400 0.000461 0.000361 0.000330 0.000309 0.000321
O2a                0.000000 0.000105 0.000110 0.000084
 0.000397 0.000463 0.000361 0.000331 0.000308 0.000322
O3a                0.000000 0.000107 0.000109 0.000083
 0.000410 0.000453 0.000356 0.000333 0.000309 0.000315
O4a                0.000000 0.000106 0.000107 0.000083
 0.000403 0.000448 0.000350 0.000327 0.000305 0.000310
O1b                0.000000 0.000111 0.000109 0.000081
 0.000443 0.000469 0.000337 0.000357 0.000315 0.000311
O2b                0.000000 0.000111 0.000107 0.000082
 0.000434 0.000445 0.000343 0.000343 0.000313 0.000303
O3b                0.000000 0.000105 0.000108 0.000083
 0.000398 0.000458 0.000359 0.000333 0.000306 0.000317
O4b                0.000000 0.000104 0.000107 0.000087
 0.000393 0.000441 0.000379 0.000323 0.000311 0.000322
N1                 0.000000 0.000066 0.000066 0.000051
 0.000257 0.000279 0.000219 0.000207 0.000191 0.000192
C1a                0.000000 0.000092 0.000092 0.000072
 0.000354 0.000392 0.000306 0.000287 0.000267 0.000268
C1b                0.000000 0.000091 0.000094 0.000068
 0.000353 0.000400 0.000288 0.000287 0.000256 0.000262
C2a                0.000000 0.000098 0.000100 0.000077
 0.000382 0.000423 0.000332 0.000306 0.000285 0.000293
C2b                0.000000 0.000099 0.000099 0.000073
 0.000386 0.000424 0.000315 0.000312 0.000280 0.000280
C3a                0.000000 0.000107 0.000102 0.000084
 0.000427 0.000427 0.000367 0.000328 0.000321 0.000311
C3b                0.000000 0.000107 0.000112 0.000080
 0.000425 0.000494 0.000334 0.000350 0.000308 0.000316
C4a                0.000000 0.000131 0.000120 0.000097
 0.000552 0.000512 0.000431 0.000405 0.000396 0.000367
C4b                0.000000 0.000132 0.000147 0.000109
 0.000535 0.000682 0.000484 0.000445 0.000407 0.000457
C5a                0.000000 0.000092 0.000092 0.000070
 0.000357 0.000385 0.000300 0.000289 0.000265 0.000265
C5b                0.000000 0.000090 0.000092 0.000073
 0.000333 0.000386 0.000309 0.000278 0.000258 0.000268
C6a                0.000000 0.000096 0.000097 0.000077
 0.000370 0.000407 0.000338 0.000298 0.000287 0.000291
C6b                0.000000 0.000094 0.000098 0.000077
 0.000362 0.000411 0.000333 0.000294 0.000279 0.000289
C7a                0.000000 0.000099 0.000100 0.000082
 0.000385 0.000421 0.000366 0.000308 0.000301 0.000305
C7b                0.000000 0.000099 0.000105 0.000079
 0.000382 0.000463 0.000341 0.000324 0.000290 0.000310
C8a                0.000000 0.000109 0.000105 0.000085
 0.000430 0.000440 0.000380 0.000333 0.000324 0.000319
C8b                0.000000 0.000105 0.000116 0.000092
 0.000400 0.000503 0.000408 0.000343 0.000323 0.000354
C1                 0.000000 0.000099 0.000097 0.000074
 0.000384 0.000407 0.000309 0.000305 0.000280 0.000276
C2                 0.000000 0.000104 0.000102 0.000077
 0.000414 0.000437 0.000325 0.000323 0.000297 0.000293
C3                 0.000000 0.000166 0.000136 0.000099
 0.000816 0.000594 0.000404 0.000494 0.000474 0.000384
C41                0.005210 0.000182 0.000166 0.000127
 0.000803 0.000730 0.000568 0.000572 0.000534 0.000482
C5                 0.000000 0.000098 0.000098 0.000076
 0.000375 0.000411 0.000321 0.000309 0.000283 0.000284
C6                 0.000000 0.000101 0.000105 0.000078
 0.000393 0.000448 0.000338 0.000329 0.000296 0.000304
C7                 0.000000 0.000102 0.000106 0.000080
 0.000398 0.000461 0.000349 0.000334 0.000304 0.000312
C8                 0.000000 0.000109 0.000114 0.000087
 0.000434 0.000501 0.000384 0.000367 0.000329 0.000342
C9                 0.000000 0.000096 0.000096 0.000074
 0.000368 0.000403 0.000311 0.000297 0.000276 0.000279
C10                0.000000 0.000105 0.000103 0.000080
 0.000413 0.000432 0.000334 0.000321 0.000304 0.000300
C11                0.000000 0.000103 0.000104 0.000084
 0.000399 0.000438 0.000358 0.000319 0.000309 0.000313
C12                0.000000 0.000114 0.000110 0.000094
 0.000447 0.000463 0.000422 0.000347 0.000356 0.000346
C13                0.000000 0.000099 0.000098 0.000076
 0.000385 0.000412 0.000321 0.000315 0.000290 0.000288
C14                0.000000 0.000107 0.000108 0.000079
 0.000428 0.000475 0.000334 0.000359 0.000310 0.000315
C15                0.000000 0.000107 0.000109 0.000084
 0.000420 0.000465 0.000366 0.000347 0.000317 0.000324
C16                0.000000 0.000119 0.000126 0.000104
 0.000458 0.000548 0.000486 0.000378 0.000373 0.000405
H2a1               0.000000 0.000269 0.000312 0.000260
 0.001126 0.001523 0.001388 0.001014 0.000966 0.001158
H2a2               0.000000 0.000323 0.000295 0.000208
 0.001572 0.001406 0.000911 0.001143 0.000980 0.000882
H2b1               0.000000 0.000320 0.000310 0.000242
 0.001529 0.001506 0.001224 0.001279 0.001089 0.001063
H2b2               0.000000 0.000265 0.000280 0.000221
 0.001090 0.001276 0.001058 0.000853 0.000847 0.000908
H3a1               0.000000 0.000277 0.000310 0.000280
 0.001118 0.001486 0.001533 0.000971 0.001040 0.001175
H3a2               0.000000 0.000362 0.000313 0.000253
 0.001864 0.001440 0.001205 0.001237 0.001210 0.001083
H3b1               0.000000 0.000316 0.000312 0.000266
 0.001445 0.001443 0.001389 0.001167 0.001132 0.001132
H3b2               0.000000 0.000348 0.000340 0.000206
 0.001696 0.001720 0.000861 0.001283 0.000970 0.000939
H4a1               0.000000 0.000428 0.000455 0.000363
 0.002167 0.002553 0.002198 0.001948 0.001761 0.001871
H4a2               0.000000 0.000445 0.000353 0.000349
 0.002382 0.001580 0.002003 0.001380 0.001758 0.001384
H4a3               0.000000 0.000482 0.000383 0.000263
 0.002915 0.002005 0.001175 0.001882 0.001523 0.001215
H4b1               0.000000 0.000413 0.000429 0.000302
 0.002045 0.002326 0.001458 0.001602 0.001374 0.001441
H4b2               0.000000 0.000386 0.000499 0.000463
 0.001692 0.002835 0.003343 0.001646 0.001815 0.002473
H4b3               0.000000 0.000405 0.000405 0.000326
 0.002107 0.002162 0.001772 0.001575 0.001539 0.001678
H6a1               0.000000 0.000282 0.000287 0.000260
 0.001215 0.001263 0.001447 0.000964 0.001005 0.001060
H6a2               0.000000 0.000337 0.000297 0.000230
 0.001631 0.001431 0.001067 0.001151 0.001139 0.000966
H6b1               0.000000 0.000262 0.000263 0.000266
 0.001089 0.001141 0.001494 0.000846 0.001001 0.001040
H6b2               0.000000 0.000281 0.000311 0.000202
 0.001226 0.001591 0.000894 0.001067 0.000847 0.000922
H7a1               0.000000 0.000293 0.000311 0.000263
 0.001284 0.001454 0.001420 0.001059 0.001029 0.001123
H7a2               0.000000 0.000303 0.000291 0.000242
 0.001337 0.001373 0.001182 0.001025 0.001065 0.000991
H7b1               0.000000 0.000303 0.000300 0.000302
 0.001349 0.001351 0.001774 0.001048 0.001193 0.001256
H7b2               0.000000 0.000316 0.000357 0.000219
 0.001424 0.001903 0.000963 0.001264 0.000926 0.001035
H8a1               0.000000 0.000398 0.000340 0.000264
 0.002074 0.001653 0.001282 0.001439 0.001400 0.001141
H8a2               0.000000 0.000309 0.000312 0.000298
 0.001337 0.001412 0.001672 0.000979 0.001152 0.001199
H8a3               0.000000 0.000362 0.000346 0.000290
 0.001813 0.001643 0.001567 0.001412 0.001306 0.001260
H8b1               0.000000 0.000332 0.000368 0.000255
 0.001493 0.001968 0.001193 0.001313 0.001097 0.001188
H8b2               0.000000 0.000313 0.000411 0.000309
 0.001350 0.002319 0.001752 0.001374 0.001151 0.001607
H8b3               0.000000 0.000359 0.000328 0.000358
 0.001675 0.001464 0.002256 0.001165 0.001555 0.001439
H1a                0.000000 0.000279 0.000273 0.000205
 0.001210 0.001283 0.000925 0.000959 0.000890 0.000854
H1b                0.000000 0.000273 0.000263 0.000211
 0.001204 0.001182 0.001002 0.000931 0.000861 0.000854
H2a                0.000000 0.000326 0.000322 0.000307
 0.001540 0.001465 0.001791 0.001140 0.001254 0.001315
H2b                0.000000 0.000347 0.000322 0.000283
 0.001622 0.001557 0.001507 0.001197 0.001381 0.001178
H41a               0.005210 0.000533 0.000512 0.000385
 0.002588 0.002564 0.001959 0.001874 0.001790 0.001742
H41b               0.005210 0.000555 0.000474 0.000427
 0.002770 0.002262 0.002216 0.001842 0.002149 0.001740
H41c               0.005210 0.000639 0.000634 0.000476
 0.003673 0.003661 0.002817 0.003294 0.002592 0.002559
H5a                0.000000 0.000261 0.000274 0.000198
 0.001088 0.001252 0.000913 0.000887 0.000791 0.000839
H5b                0.000000 0.000267 0.000265 0.000239
 0.001134 0.001185 0.001200 0.000902 0.000964 0.000970
H6a                0.000000 0.000313 0.000295 0.000290
 0.001416 0.001313 0.001636 0.001090 0.001262 0.001207
H6b                0.000000 0.000304 0.000329 0.000205
 0.001392 0.001677 0.000922 0.001220 0.000884 0.000956
H7a                0.000000 0.000298 0.000331 0.000209
 0.001327 0.001711 0.000937 0.001183 0.000888 0.000975
H7b                0.000000 0.000323 0.000305 0.000290
 0.001490 0.001381 0.001605 0.001121 0.001288 0.001218
H8a                0.000000 0.000356 0.000391 0.000287
 0.001703 0.002166 0.001462 0.001590 0.001349 0.001433
H8b                0.000000 0.000368 0.000338 0.000359
 0.001774 0.001510 0.002259 0.001272 0.001553 0.001496
H8c                0.000000 0.000362 0.000381 0.000253
 0.001808 0.002045 0.001247 0.001558 0.001153 0.001217
H9a                0.000000 0.000274 0.000262 0.000209
 0.001200 0.001194 0.000968 0.000930 0.000909 0.000854
H9b                0.000000 0.000256 0.000274 0.000227
 0.001095 0.001257 0.001129 0.000910 0.000872 0.000958
H10a               0.000000 0.000355 0.000312 0.000240
 0.001730 0.001506 0.001120 0.001210 0.001217 0.001016
H10b               0.000000 0.000319 0.000320 0.000283
 0.001486 0.001466 0.001507 0.001092 0.001149 0.001189
H11a               0.000000 0.000322 0.000326 0.000247
 0.001432 0.001635 0.001173 0.001165 0.001117 0.001084
H11b               0.000000 0.000317 0.000337 0.000297
 0.001454 0.001623 0.001666 0.001184 0.001179 0.001352
H12a               0.000000 0.000402 0.000369 0.000329
 0.002000 0.001817 0.001857 0.001497 0.001636 0.001459
H12b               0.000000 0.000363 0.000375 0.000298
 0.001773 0.001882 0.001610 0.001386 0.001294 0.001341
H12c               0.000000 0.000421 0.000355 0.000334
 0.002222 0.001637 0.001870 0.001389 0.001662 0.001433
H13a               0.000000 0.000263 0.000264 0.000194
 0.001122 0.001193 0.000889 0.000894 0.000788 0.000802
H13b               0.000000 0.000278 0.000269 0.000235
 0.001237 0.001216 0.001159 0.000971 0.000996 0.000982
H14a               0.000000 0.000319 0.000336 0.000220
 0.001483 0.001690 0.001048 0.001279 0.000968 0.001035
H14b               0.000000 0.000317 0.000339 0.000270
 0.001475 0.001717 0.001405 0.001286 0.001229 0.001323
H15a               0.000000 0.000333 0.000342 0.000263
 0.001575 0.001714 0.001375 0.001376 0.001162 0.001210
H15b               0.000000 0.000298 0.000321 0.000283
 0.001321 0.001549 0.001554 0.001078 0.001130 0.001301
H16a               0.000000 0.000404 0.000429 0.000327
 0.001972 0.002285 0.001884 0.001651 0.001478 0.001665
H16b               0.000000 0.000336 0.000374 0.000310
 0.001560 0.001852 0.001774 0.001288 0.001246 0.001421
H16c               0.000000 0.000424 0.000429 0.000406
 0.002117 0.002208 0.002573 0.001554 0.001753 0.002014
H3b                0.005210 0.000484 0.000529 0.000427
 0.002118 0.002622 0.002194 0.001818 0.001617 0.001734
C42                0.005210 0.000444 0.000428 0.000344
 0.001893 0.001930 0.001553 0.001452 0.001328 0.001269
H3c                0.000000 0.000438 0.000361 0.000312
 0.002363 0.001718 0.001574 0.001471 0.001554 0.001305
H3d                0.000000 0.000869 0.001375 0.000923
 0.002118 0.002622 0.002194 0.001818 0.001617 0.001734
H42a               0.000000 0.001294 0.001111 0.000963
 0.006412 0.004820 0.004783 0.004040 0.004364 0.003789
H42b               0.000000 0.001201 0.001332 0.001149
 0.005541 0.006794 0.006770 0.004541 0.004676 0.006013
H42c               0.000000 0.001157 0.001391 0.001124
 0.005014 0.007270 0.006766 0.005083 0.004356 0.005408
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    2
Max1      1  1     1.000000 0.349953 0.190940 0.084853      000  0  0  0
     1.60     0.61
Max2      1  1     1.000000 0.623291 0.039808 0.178462      000  0  0  0
     0.97     0.44
Max3      1  1     1.000000 0.211705 0.184530 0.036614      000  0  0  0
     0.77     0.41
Max4      1  1     1.000000 0.545268 0.433848 0.282919      000  0  0  0
     0.76     0.35
Max5      1  1     1.000000 0.122997 0.181734 0.668691      000  0  0  0
     0.61     0.33
Max6      1  1     1.000000 0.234697 0.906135 0.292001      000  0  0  0
     0.44     0.32
Max7      1  1     1.000000 0.903344 0.821878 0.475130      000  0  0  0
     0.44     0.32
Max8      1  1     1.000000 0.765609 0.463030 0.289388      000  0  0  0
     0.70     0.31
Max9      1  1     1.000000 0.308414 0.566089 0.276079      000  0  0  0
     0.68     0.31
Max10     1  1     1.000000 0.331006 0.574816 0.396168      000  0  0  0
     0.73     0.31
Max11     1  1     1.000000 0.174408 0.586022 0.117562      000  0  0  0
     0.61     0.31
Max12     1  1     1.000000 0.173813 0.810795 0.577750      000  0  0  0
     0.57     0.30
Max13     1  1     1.000000 0.720269 0.809856 0.016745      000  0  0  0
     0.59     0.30
Max14     1  1     1.000000 0.242005 0.862452 0.226984      000  0  0  0
     0.45     0.30
Max15     1  1     1.000000 0.389293 0.055884 0.168413      000  0  0  0
     0.48     0.30
Max16     1  1     1.000000 0.220614 0.904589 0.465384      000  0  0  0
     0.51     0.29
Max17     1  1     1.000000 0.863852 0.098118 0.065612      000  0  0  0
     0.65     0.29
Max18     1  1     1.000000 0.131217 0.350688 0.221790      000  0  0  0
     0.50     0.29
Max19     1  1     1.000000 0.128961 0.914602 0.012880      000  0  0  0
     0.62     0.29
Max20     1  1     1.000000 0.402362 0.941166 0.124748      000  0  0  0
     0.57     0.28
Max21     1  1     1.000000 0.507761 0.576858 0.147956      000  0  0  0
     0.42     0.28
Max22     1  1     1.000000 0.154745 0.346469 0.132107      000  0  0  0
     0.46     0.28
Max23     1  1     1.000000 0.677328 0.970686 0.670132      000  0  0  0
     0.53     0.28
Max24     1  1     1.000000-0.003308 0.490349 0.407325      000  0  0  0
     0.45     0.27
Max25     1  1     1.000000 0.645666 0.779287 0.233727      000  0  0  0
     0.54     0.27
Max26     1  1     1.000000 0.369910 0.038492 0.676476      000  0  0  0
     0.39     0.27
Max27     1  1     1.000000 0.450607 0.105498 0.743589      000  0  0  0
     0.36     0.26
Max28     1  1     1.000000 0.661232 0.533372 0.285075      000  0  0  0
     0.45     0.26
Max29     1  1     1.000000 0.468536 0.441666 0.643980      000  0  0  0
     0.59     0.26
Max30     1  1     1.000000 0.830008 0.144603 0.140286      000  0  0  0
     0.61     0.26
Max31     1  1     1.000000 0.932068 0.174763 0.007632      000  0  0  0
     0.51     0.26
Max32     1  1     1.000000 0.133993 0.162827 0.456369      000  0  0  0
     0.39     0.26
Max33     1  1     1.000000 0.370865 0.448377 0.154640      000  0  0  0
     0.44     0.26
Max34     1  1     1.000000 0.985040 0.390519 0.098578      000  0  0  0
     0.43     0.26
Max35     1  1     1.000000 0.819516 0.693022 0.291155      000  0  0  0
     0.49     0.26
Max36     1  1     1.000000 0.369789 0.360880 0.097868      000  0  0  0
     0.50     0.26
Max37     1  1     1.000000 0.366511 0.877415 0.199981      000  0  0  0
     0.63     0.26
Max38     1  1     1.000000 0.272925 0.453329 0.210106      000  0  0  0
     0.54     0.26
Max39     1  1     1.000000 0.715412 0.711755 0.297391      000  0  0  0
     0.62     0.26
Max40     1  1     1.000000 0.829707 0.693030 0.302358      000  0  0  0
     0.49     0.25
Max41     1  1     1.000000 0.177204 0.233907 0.100714      000  0  0  0
     0.58     0.25
Max42     1  1     1.000000 0.115457 0.452691 0.200294      000  0  0  0
     0.50     0.25
Max43     1  1     1.000000 0.918979 0.482690 0.469189      000  0  0  0
     0.51     0.25
Max44     1  1     1.000000 0.346479 0.262529 0.545446      000  0  0  0
     0.56     0.25
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Max416    1  1     1.000000 0.432694 0.385987 0.495740      000  0  0  0
     0.24     0.09
Max417    1  1     1.000000 0.936261 0.623070 0.732977      000  0  0  0
     0.35     0.09
Max418    1  1     1.000000 0.502858 0.226484 0.280592      000  0  0  0
     0.23     0.09
Max419    1  1     1.000000 0.900713 0.987262 0.062005      000  0  0  0
     0.19     0.09
Max420    1  1     1.000000 0.568623 0.182232 0.740475      000  0  0  0
     0.28     0.09
Max421    1  1     1.000000 0.296235 0.535206 0.063853      000  0  0  0
     0.19     0.09
Max422    1  1     1.000000 0.986366 0.898237 0.057404      000  0  0  0
     0.24     0.09
Max423    1  1     1.000000 0.960019 0.191321 0.242009      000  0  0  0
     0.28     0.09
Max424    1  1     1.000000 0.237645 0.986205 0.659200      000  0  0  0
     0.22     0.09
Max425    1  1     1.000000 0.862419 0.818001 0.047495      000  0  0  0
     0.23     0.09
Max426    1  1     1.000000 0.285075 0.519500 0.051383      000  0  0  0
     0.19     0.09
Max427    1  1     1.000000-0.002423 0.272392 0.389387      000  0  0  0
     0.28     0.09
Max428    1  1     1.000000 0.744737 0.333821 0.050916      000  0  0  0
     0.26     0.09
Max429    1  1     1.000000 0.599964 0.671072 0.283328      000  0  0  0
     0.25     0.09
Max430    1  1     1.000000 0.823432 0.544934 0.451899      000  0  0  0
     0.24     0.09
Max431    1  1     1.000000 0.769499 0.423426 0.657791      000  0  0  0
     0.24     0.08
Max432    1  1     1.000000 0.310659 0.365099 0.208662      000  0  0  0
     0.25     0.08
Max433    1  1     1.000000 0.206108 0.538032 0.281101      000  0  0  0
     0.21     0.08
Max434    1  1     1.000000 0.391719 0.655861 0.147919      000  0  0  0
     0.24     0.08
Max435    1  1     1.000000 0.782340 0.572690 0.382049      000  0  0  0
     0.30     0.08
Max436    1  1     1.000000 0.322019 0.454564 0.404684      000  0  0  0
     0.25     0.08
Max437    1  1     1.000000 0.533788 0.924658 0.127762      000  0  0  0
     0.27     0.08
Max438    1  1     1.000000 0.394553 0.274766 0.036134      000  0  0  0
     0.18     0.08
Max439    1  1     1.000000 0.721535 0.333651 0.552073      000  0  0  0
     0.22     0.08
Max440    1  1     1.000000 0.520792 0.452211 0.008455      000  0  0  0
     0.22     0.08
Max441    1  1     1.000000 0.276234 0.378837 0.306880      000  0  0  0
     0.27     0.08
Max442    1  1     1.000000 0.480786 0.673476 0.012820      000  0  0  0
     0.21     0.08
Max443    1  1     1.000000 0.626139 0.884825 0.751603      000  0  0  0
     0.20     0.08
Max444    1  1     1.000000 0.547367 0.761360 0.657230      000  0  0  0
     0.23     0.08
Max445    1  1     1.000000 0.766342 0.458091 0.374249      000  0  0  0
     0.30     0.08
Max446    1  1     1.000000 0.470946 0.902353 0.474335      000  0  0  0
     0.25     0.08
Max447    1  1     1.000000 0.501319 0.030370 0.389644      000  0  0  0
     0.20     0.08
Max448    1  1     1.000000 0.931460 0.314542 0.452140      000  0  0  0
     0.25     0.07
Max449    1  1     1.000000 0.522396 0.169618 0.177723      000  0  0  0
     0.20     0.07
Max450    1  1     1.000000 0.976416 0.079487 0.162977      000  0  0  0
     0.18     0.07
Max451    1  1     1.000000 0.139153 0.891816 0.140169      000  0  0  0
     0.19     0.07
Max452    1  1     1.000000 0.516047 0.309414 0.039303      000  0  0  0
     0.18     0.07
Max453    1  1     1.000000 0.943581 0.909066 0.496185      000  0  0  0
     0.20     0.07
Max454    1  1     1.000000 0.869857 0.493222 0.383779      000  0  0  0
     0.26     0.07
Max455    1  1     1.000000 0.710582 0.255374 0.494819      000  0  0  0
     0.17     0.07
Max456    1  1     1.000000 0.107262 0.431106 0.380989      000  0  0  0
     0.22     0.07
Max457    1  1     1.000000 0.980158 0.426669 0.581843      000  0  0  0
     0.19     0.07
Max458    1  1     1.000000 0.475854 0.016374 0.382996      000  0  0  0
     0.20     0.07
Max459    1  1     1.000000 0.150031 0.318381 0.760258      000  0  0  0
     0.23     0.07
Max460    1  1     1.000000 0.144494 0.079764 0.216098      000  0  0  0
     0.20     0.07
Max461    1  1     1.000000 0.881444 0.494904 0.389814      000  0  0  0
     0.25     0.07
Max462    1  1     1.000000 0.497969 0.440349 0.459409      000  0  0  0
     0.19     0.07
Max463    1  1     1.000000 0.606204 0.644518 0.310047      000  0  0  0
     0.25     0.06
Max464    1  1     1.000000 0.543606 0.146938 0.189431      000  0  0  0
     0.19     0.06
Max465    1  1     1.000000 0.345892 0.940435 0.571379      000  0  0  0
     0.16     0.06
Max466    1  1     1.000000 0.553109 0.501175 0.092345      000  0  0  0
     0.20     0.06
Max467    1  1     1.000000 0.852904 0.827643 0.111681      000  0  0  0
     0.17     0.06
Max468    1  1     1.000000 0.162604 0.414297 0.464168      000  0  0  0
     0.15     0.06
Max469    1  1     1.000000 0.349015 0.727409 0.385133      000  0  0  0
     0.18     0.05
Max470    1  1     1.000000 0.618460 0.300263 0.012496      000  0  0  0
     0.19     0.05
Max471    1  1     1.000000 0.962345 0.700873 0.495552      000  0  0  0
     0.24     0.05
Max472    1  1     1.000000 0.641572 0.339234 0.137286      000  0  0  0
     0.16     0.05
Max473    1  1     1.000000 0.500497 0.587207 0.290846      000  0  0  0
     0.22     0.05
Max474    1  1     1.000000 0.476626 0.223873 0.672444      000  0  0  0
     0.15     0.05
Max475    1  1     1.000000 0.416358 0.438401 0.399900      000  0  0  0
     0.27     0.05
Max476    1  1     1.000000 0.029853 0.639529 0.461162      000  0  0  0
     0.16     0.05
Max477    1  1     1.000000 0.381432 0.007894 0.037072      000  0  0  0
     0.13     0.05
Max478    1  1     1.000000 0.992023 0.688810 0.392826      000  0  0  0
     0.17     0.05
Max479    1  1     1.000000 0.388012 0.820784 0.048768      000  0  0  0
     0.15     0.05
Max480    1  1     1.000000 0.284893 0.969829 0.638772      000  0  0  0
     0.14     0.04
Max481    1  1     1.000000 0.114226 0.763772 0.158327      000  0  0  0
     0.19     0.04
Max482    1  1     1.000000 0.432905 0.631448 0.361150      000  0  0  0
     0.18     0.04
Max483    1  1     1.000000 0.151883 0.416450 0.759566      000  0  0  0
     0.16     0.04
Max484    1  1     1.000000 0.334063 0.226951 0.640662      000  0  0  0
     0.14     0.04
Max485    1  1     1.000000 0.139435 0.408224 0.752312      000  0  0  0
     0.16     0.04
Max486    1  1     1.000000 0.994563 0.276744 0.226872      000  0  0  0
     0.14     0.03
Max487    1  1     1.000000 0.982847 0.962711 0.286701      000  0  0  0
     0.15     0.03
#--------------------------------------------------------------------------------
;
_jana_m50_file
;
Version Jana2020
title
cell 12.1649 12.5424 14.1138 98.5374 95.0699 109.3603
esdcell 0.0018 0.0019 0.0024 0.0155 0.0138 0.01
spgroup P-1 2 1
lattice P
symmetry x y z
symmetry -x -y -z
unitsnumb 2
atlist C32 H64 Br2 N O8 Ru2
formtab -62
atom C atradius 0.77 color 128073041 donor 0 acceptor 0
atom H atradius 0.46 color 255204204 donor 0 acceptor 0
atom Br atradius 1.14 color 126049002 donor 0 acceptor 0
atom N atradius 0.74 color 176185230 donor 1 acceptor 1
atom O atradius 0.74 color 254003000 donor 1 acceptor 1
atom Ru atradius 1.34 color 207183173 donor 0 acceptor 0
roundmethod 1 autrefkeys 1
end
*******************************************************************************
contour
end contour
dist
  angles 1
  selfirst Ru1a Ru1b Br1b Br1a O1a O2a O3a O4a O1b O2b O3b O4b N1 C1a C1b
  selfirst C2a C2b C3a C3b C4a C4b C5a C5b C6a C6b C7a C7b C8a C8b C1 C2
  selfirst C3 C41 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 H2a1 H2a2 H2b1
  selfirst H2b2 H3a1 H3a2 H3b1 H3b2 H4a1 H4a2 H4a3 H4b1 H4b2 H4b3 H6a1 H6a2
  selfirst H6b1 H6b2 H7a1 H7a2 H7b1 H7b2 H8a1 H8a2 H8a3 H8b1 H8b2 H8b3 H1a
  selfirst H1b H2a H2b H41a H41b H41c H5a H5b H6a H6b H7a H7b H8a H8b H8c
  selfirst H9a H9b H10a H10b H11a H11b H12a H12b H12c H13a H13b H14a H14b
  selfirst H15a H15b H16a H16b H16c H3b C42 H3c H3d H42a H42b H42c
  selsecnd Ru1a Ru1b Br1b Br1a O1a O2a O3a O4a O1b O2b O3b O4b N1 C1a C1b
  selsecnd C2a C2b C3a C3b C4a C4b C5a C5b C6a C6b C7a C7b C8a C8b C1 C2
  selsecnd C3 C41 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 H2a1 H2a2 H2b1
  selsecnd H2b2 H3a1 H3a2 H3b1 H3b2 H4a1 H4a2 H4a3 H4b1 H4b2 H4b3 H6a1 H6a2
  selsecnd H6b1 H6b2 H7a1 H7a2 H7b1 H7b2 H8a1 H8a2 H8a3 H8b1 H8b2 H8b3 H1a
  selsecnd H1b H2a H2b H41a H41b H41c H5a H5b H6a H6b H7a H7b H8a H8b H8c
  selsecnd H9a H9b H10a H10b H11a H11b H12a H12b H12c H13a H13b H14a H14b
  selsecnd H15a H15b H16a H16b H16c H3b C42 H3c H3d H42a H42b H42c
end dist
fourier
  addbord 0 maptype 6 positive 5 negative 50
end fourier
refine
  fsquare 0 wilsonmod 0
  sinlim 1 unstab 0.03
  restric C41 4 C42
  !restric H3d 12 C3
  restric H3d 12 H3b
  equation : ai[H3d] = ai[C42]
  equation : ai[H42a] = ai[C42]
  equation : ai[H42b] = ai[C42]
  equation : ai[H42c] = ai[C42]
  equation : ai[H41a] = ai[C41]
  equation : ai[H41b] = ai[C41]
  equation : ai[H41c] = ai[C41]
  !equation : ai[H3c] = ai[C41]
  equation : ai[H3b] = ai[C41]
  !distfix 1 0.01 C41 H41a;
  !distfix 1 0.01 C41 H41b;
  !distfix 1 0.01 C41 H41c;
  distfix 1 0.01 C3 H3b;
  distfix 1.1 0.01 C3 H3c;
  distfix 1.1 0.001 C3 H3d;
  !keep hydro tetrahed C42 1 3 C3 0.96 H42a H42b H42c
  !keep ADP riding C42 1.2 H42a H42b H42c
end refine
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1a Ru 0.10160(8) 0.53190(8) 1.00318(6) Uani 0.0053(2) 2 1 d . . .
Ru1b Ru 0.52844(8) -0.07589(8) 0.51478(6) Uani 0.0055(2) 2 1 d . . .
Br1b Br 0.59935(9) -0.24851(9) 0.54568(7) Uani 0.0069(2) 2 1 d . . .
Br1a Br 0.33501(9) 0.60132(9) 1.01824(7) Uani 0.0075(2) 2 1 d . . .
O1a O 0.08836(11) 0.62484(11) 0.89893(8) Uani 0.0079(3) 2 1 d . . .
O2a O -0.10832(11) 0.56531(11) 0.89407(8) Uani 0.0079(3) 2 1 d . . .
O3a O 0.08334(11) 0.39205(11) 0.90194(8) Uani 0.0083(3) 2 1 d . . .
O4a O -0.11357(11) 0.32791(11) 0.89693(8) Uani 0.0078(3) 2 1 d . . .
O1b O 0.56313(11) -0.00787(11) 0.65814(8) Uani 0.0083(3) 2 1 d . . .
O2b O 0.50670(11) 0.13871(11) 0.63048(8) Uani 0.0081(3) 2 1 d . . .
O3b O 0.69576(11) 0.01728(11) 0.49810(8) Uani 0.0077(3) 2 1 d . . .
O4b O 0.63974(10) 0.16331(11) 0.46691(9) Uani 0.0078(3) 2 1 d . . .
N1 N 0.48606(7) 0.51906(7) 0.74780(5) Uani 0.00745(18) 2 1 d . . .
C1a C -0.01262(9) 0.62604(9) 0.86860(7) Uani 0.0074(2) 2 1 d . . .
C1b C 0.54293(9) 0.08360(9) 0.68759(7) Uani 0.0073(2) 2 1 d . . .
C2a C -0.02008(10) 0.70436(10) 0.79827(8) Uani 0.0091(3) 2 1 d . . .
C2b C 0.56339(10) 0.12940(10) 0.79505(7) Uani 0.0090(3) 2 1 d . . .
C3a C 0.07494(11) 0.82502(10) 0.82993(8) Uani 0.0107(3) 2 1 d . . .
C3b C 0.54400(11) 0.03562(11) 0.85674(8) Uani 0.0115(3) 2 1 d . . .
C4a C 0.06450(13) 0.88634(12) 0.92867(10) Uani 0.0161(3) 2 1 d . . .
C4b C 0.41717(13) -0.05117(15) 0.83668(11) Uani 0.0193(4) 2 1 d . . .
C5a C -0.01925(9) 0.31636(9) 0.87342(7) Uani 0.0074(2) 2 1 d . . .
C5b C 0.71658(9) 0.11478(9) 0.47356(7) Uani 0.0071(2) 2 1 d . . .
C6a C -0.02569(10) 0.20592(10) 0.80937(8) Uani 0.0091(3) 2 1 d . . .
C6b C 0.83620(9) 0.17444(10) 0.44659(8) Uani 0.0085(3) 2 1 d . . .
C7a C -0.14808(10) 0.11376(10) 0.77979(8) Uani 0.0100(3) 2 1 d . . .
C7b C 0.93918(10) 0.15183(11) 0.49945(8) Uani 0.0100(3) 2 1 d . . .
C8a C -0.14330(11) 0.00031(11) 0.72803(9) Uani 0.0117(3) 2 1 d . . .
C8b C 1.05369(11) 0.20784(12) 0.46052(9) Uani 0.0125(3) 2 1 d . . .
C1 C 0.56099(10) 0.60690(10) 0.83575(7) Uani 0.0086(3) 2 1 d . . .
C2 C 0.63612(10) 0.72328(10) 0.81564(8) Uani 0.0101(3) 2 1 d . . .
C3 C 0.70934(17) 0.80036(14) 0.91035(10) Uani 0.0230(4) 2 1 d . . .
C41 C 0.64512(18) 0.82720(17) 0.98886(13) Uani 0.0150(5) 2 0.725(5) d . . .
C5 C 0.56069(10) 0.49190(10) 0.67353(8) Uani 0.0084(3) 2 1 d . . .
C6 C 0.65040(10) 0.44058(11) 0.70781(8) Uani 0.0099(3) 2 1 d . . .
C7 C 0.72816(10) 0.43346(11) 0.62916(8) Uani 0.0103(3) 2 1 d . . .
C8 C 0.81583(11) 0.37621(11) 0.65687(9) Uani 0.0125(3) 2 1 d . . .
C9 C 0.41966(10) 0.41322(10) 0.78755(7) Uani 0.0081(3) 2 1 d . . .
C10 C 0.33350(11) 0.31351(10) 0.71323(8) Uani 0.0103(3) 2 1 d . . .
C11 C 0.27328(10) 0.21494(10) 0.76422(8) Uani 0.0104(3) 2 1 d . . .
C12 C 0.18963(11) 0.10926(11) 0.69273(9) Uani 0.0129(3) 2 1 d . . .
C13 C 0.40176(10) 0.56384(10) 0.69436(8) Uani 0.0084(3) 2 1 d . . .
C14 C 0.31762(11) 0.59907(11) 0.75411(8) Uani 0.0106(3) 2 1 d . . .
C15 C 0.23069(11) 0.63100(11) 0.68823(8) Uani 0.0109(3) 2 1 d . . .
C16 C 0.13789(12) 0.52698(13) 0.62136(10) Uani 0.0155(3) 2 1 d . . .
H2a1 H -0.1091(3) 0.7084(3) 0.7921(3) Uani 0.0257(9) 2 1 d . . .
H2a2 H -0.0096(3) 0.6640(3) 0.7273(2) Uani 0.0257(9) 2 1 d . . .
H2b1 H 0.5072(3) 0.1802(3) 0.8093(2) Uani 0.0272(10) 2 1 d . . .
H2b2 H 0.6545(3) 0.1924(3) 0.8142(2) Uani 0.0237(8) 2 1 d . . .
H3a1 H 0.1625(3) 0.8187(3) 0.8316(3) Uani 0.0274(9) 2 1 d . . .
H3a2 H 0.0667(4) 0.8768(3) 0.7745(3) Uani 0.0297(11) 2 1 d . . .
H3b1 H 0.6046(3) -0.0107(3) 0.8431(3) Uani 0.0270(10) 2 1 d . . .
H3b2 H 0.5671(3) 0.0788(3) 0.9335(2) Uani 0.0298(10) 2 1 d . . .
H4a1 H -0.0224(4) 0.8956(5) 0.9293(4) Uani 0.0426(16) 2 1 d . . .
H4a2 H 0.1306(4) 0.9725(4) 0.9484(3) Uani 0.0411(14) 2 1 d . . .
H4a3 H 0.0773(5) 0.8396(4) 0.9851(3) Uani 0.0395(15) 2 1 d . . .
H4b1 H 0.3955(4) -0.0990(4) 0.7625(3) Uani 0.0419(14) 2 1 d . . .
H4b2 H 0.3544(4) -0.0066(5) 0.8483(5) Uani 0.0469(18) 2 1 d . . .
H4b3 H 0.4033(4) -0.1124(4) 0.8863(3) Uani 0.0392(14) 2 1 d . . .
H6a1 H 0.0340(3) 0.1725(3) 0.8492(3) Uani 0.0266(9) 2 1 d . . .
H6a2 H 0.0163(3) 0.2305(3) 0.7460(2) Uani 0.0281(10) 2 1 d . . .
H6b1 H 0.8518(3) 0.2668(3) 0.4563(3) Uani 0.0238(8) 2 1 d . . .
H6b2 H 0.8284(3) 0.1445(3) 0.3676(2) Uani 0.0246(9) 2 1 d . . .
H7a1 H -0.2033(3) 0.1440(3) 0.7323(3) Uani 0.0276(9) 2 1 d . . .
H7a2 H -0.1910(3) 0.1004(3) 0.8438(2) Uani 0.0262(9) 2 1 d . . .
H7b1 H 0.9186(3) 0.0583(3) 0.4920(3) Uani 0.0285(10) 2 1 d . . .
H7b2 H 0.9486(3) 0.1862(4) 0.5771(2) Uani 0.0287(10) 2 1 d . . .
H8a1 H -0.1032(4) 0.0108(3) 0.6624(3) Uani 0.0331(12) 2 1 d . . .
H8a2 H -0.2322(3) -0.0652(3) 0.7047(3) Uani 0.0312(10) 2 1 d . . .
H8a3 H -0.0914(4) -0.0340(3) 0.7745(3) Uani 0.0324(12) 2 1 d . . .
H8b1 H 1.0468(3) 0.1730(4) 0.3839(3) Uani 0.0313(11) 2 1 d . . .
H8b2 H 1.1288(3) 0.1944(4) 0.4984(3) Uani 0.0342(13) 2 1 d . . .
H8b3 H 1.0748(4) 0.3000(3) 0.4669(4) Uani 0.0346(12) 2 1 d . . .
H1a H 0.4985(3) 0.6166(3) 0.8848(2) Uani 0.0225(8) 2 1 d . . .
H1b H 0.6161(3) 0.5655(3) 0.8702(2) Uani 0.0220(8) 2 1 d . . .
H2a H 0.5823(3) 0.7659(3) 0.7822(3) Uani 0.0313(11) 2 1 d . . .
H2b H 0.6966(3) 0.7138(3) 0.7651(3) Uani 0.0321(11) 2 1 d . . .
H41a H 0.7024(5) 0.8860(5) 1.0524(4) Uani 0.0363(16) 2 0.725(5) d . . .
H41b H 0.5900(6) 0.7509(5) 1.0136(4) Uani 0.0356(17) 2 0.725(5) d . . .
H41c H 0.5885(6) 0.8702(6) 0.9625(5) Uani 0.043(2) 2 0.725(5) d . . .
H5a H 0.4990(3) 0.4329(3) 0.6110(2) Uani 0.0220(8) 2 1 d . . .
H5b H 0.6045(3) 0.5737(3) 0.6495(2) Uani 0.0218(8) 2 1 d . . .
H6a H 0.6052(3) 0.3534(3) 0.7210(3) Uani 0.0272(10) 2 1 d . . .
H6b H 0.7066(3) 0.4914(3) 0.7760(2) Uani 0.0269(10) 2 1 d . . .
H7a H 0.6720(3) 0.3849(3) 0.5605(2) Uani 0.0266(10) 2 1 d . . .
H7b H 0.7760(3) 0.5211(3) 0.6171(3) Uani 0.0280(10) 2 1 d . . .
H8a H 0.8745(4) 0.3751(4) 0.6032(3) Uani 0.0332(13) 2 1 d . . .
H8b H 0.7698(4) 0.2876(3) 0.6629(4) Uani 0.0348(13) 2 1 d . . .
H8c H 0.8701(4) 0.4206(4) 0.7272(3) Uani 0.0336(12) 2 1 d . . .
H9a H 0.3746(3) 0.4435(3) 0.8439(2) Uani 0.0216(8) 2 1 d . . .
H9b H 0.4878(3) 0.3871(3) 0.8244(2) Uani 0.0221(8) 2 1 d . . .
H10a H 0.3781(4) 0.2832(3) 0.6561(2) Uani 0.0306(10) 2 1 d . . .
H10b H 0.2647(3) 0.3392(3) 0.6767(3) Uani 0.0303(10) 2 1 d . . .
H11a H 0.2262(3) 0.2448(3) 0.8186(2) Uani 0.0293(10) 2 1 d . . .
H11b H 0.3407(3) 0.1914(3) 0.8043(3) Uani 0.0308(11) 2 1 d . . .
H12a H 0.2371(4) 0.0802(4) 0.6387(3) Uani 0.0382(13) 2 1 d . . .
H12b H 0.1192(4) 0.1291(4) 0.6537(3) Uani 0.0348(12) 2 1 d . . .
H12c H 0.1481(4) 0.0387(4) 0.7294(3) Uani 0.0374(13) 2 1 d . . .
H13a H 0.3538(3) 0.4950(3) 0.63188(19) Uani 0.0212(7) 2 1 d . . .
H13b H 0.4568(3) 0.6365(3) 0.6646(2) Uani 0.0221(8) 2 1 d . . .
H14a H 0.3656(3) 0.6727(3) 0.8121(2) Uani 0.0284(10) 2 1 d . . .
H14b H 0.2672(3) 0.5299(3) 0.7907(3) Uani 0.0280(11) 2 1 d . . .
H15a H 0.1869(3) 0.6765(3) 0.7348(3) Uani 0.0303(11) 2 1 d . . .
H15b H 0.2805(3) 0.6917(3) 0.6449(3) Uani 0.0277(10) 2 1 d . . .
H16a H 0.1761(4) 0.4840(4) 0.5675(3) Uani 0.0412(14) 2 1 d . . .
H16b H 0.0711(3) 0.5505(4) 0.5807(3) Uani 0.0338(12) 2 1 d . . .
H16c H 0.0923(4) 0.4635(4) 0.6623(4) Uani 0.0440(16) 2 1 d . . .
H3b H 0.7727(5) 0.7552(5) 0.9383(4) Uani 0.0327(16) 2 0.725(5) d . . .
C42 C 0.7525(4) 0.7638(4) 0.9837(3) Uani 0.0130(12) 2 0.275(5) d . . .
H3c H 0.7677(4) 0.8810(4) 0.8923(3) Uani 0.0400(13) 2 1 d . . .
H3d H 0.6329(9) 0.8204(14) 0.9346(9) Uani 0.0327(16) 2 0.2754 d . . .
H42a H 0.7987(13) 0.8332(11) 1.0484(10) Uani 0.031(4) 2 0.2754 d . . .
H42b H 0.6944(12) 0.6919(13) 1.0108(11) Uani 0.036(4) 2 0.2754 d . . .
H42c H 0.8161(12) 0.7318(14) 0.9521(11) Uani 0.033(4) 2 0.2754 d . . .
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
C 6.646 International_Tables_Vol_C
H -3.739 International_Tables_Vol_C
Br 6.795 International_Tables_Vol_C
N 9.360 International_Tables_Vol_C
O 5.803 International_Tables_Vol_C
Ru 7.030 International_Tables_Vol_C
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ru1a Ru1a O1a 2_567 . . 89.66(6) ?
Ru1a Ru1a O2a 2_567 . 2_567 88.32(6) ?
Ru1a Ru1a O3a 2_567 . . 89.06(5) ?
Ru1a Ru1a O4a 2_567 . 2_567 88.96(6) ?
O1a Ru1a O2a . . 2_567 177.80(6) ?
O1a Ru1a O3a . . . 91.38(6) ?
O1a Ru1a O4a . . 2_567 87.67(7) ?
O2a Ru1a O3a 2_567 . . 87.73(7) ?
O2a Ru1a O4a 2_567 . 2_567 93.14(6) ?
O3a Ru1a O4a . . 2_567 177.81(8) ?
Ru1b Ru1b O1b 2_656 . . 89.54(6) ?
Ru1b Ru1b O2b 2_656 . 2_656 88.42(6) ?
Ru1b Ru1b O3b 2_656 . . 88.81(6) ?
Ru1b Ru1b O4b 2_656 . 2_656 89.28(6) ?
O1b Ru1b O2b . . 2_656 177.89(9) ?
O1b Ru1b O3b . . . 90.50(6) ?
O1b Ru1b O4b . . 2_656 88.49(6) ?
O2b Ru1b O3b 2_656 . . 88.94(6) ?
O2b Ru1b O4b 2_656 . 2_656 92.01(6) ?
O3b Ru1b O4b . . 2_656 177.84(8) ?
Ru1a O1a C1a . . . 118.47(10) ?
Ru1a O2a C1a 2_567 . . 119.41(11) ?
Ru1a O3a C5a . . . 118.85(11) ?
Ru1a O4a C5a 2_567 . . 118.60(8) ?
Ru1b O1b C1b . . . 119.25(10) ?
Ru1b O2b C1b 2_656 . . 119.65(10) ?
Ru1b O3b C5b . . . 119.44(11) ?
Ru1b O4b C5b 2_656 . . 118.96(10) ?
C1 N1 C5 . . . 111.82(8) ?
C1 N1 C9 . . . 105.26(7) ?
C1 N1 C13 . . . 111.70(9) ?
C5 N1 C9 . . . 111.80(9) ?
C5 N1 C13 . . . 105.13(8) ?
C9 N1 C13 . . . 111.29(8) ?
O1a C1a O2a . . . 123.95(13) ?
O1a C1a C2a . . . 118.08(10) ?
O2a C1a C2a . . . 117.97(12) ?
O1b C1b O2b . . . 123.07(11) ?
O1b C1b C2b . . . 118.39(11) ?
O2b C1b C2b . . . 118.54(12) ?
C1a C2a C3a . . . 111.91(9) ?
C1b C2b C3b . . . 113.75(10) ?
C2a C3a C4a . . . 112.70(10) ?
C2b C3b C4b . . . 112.84(11) ?
O3a C5a O4a . . . 124.17(12) ?
O3a C5a C6a . . . 116.64(12) ?
O4a C5a C6a . . . 119.18(9) ?
O3b C5b O4b . . . 123.24(11) ?
O3b C5b C6b . . . 118.74(12) ?
O4b C5b C6b . . . 117.97(11) ?
C5a C6a C7a . . . 116.18(10) ?
C5b C6b C7b . . . 115.65(10) ?
C6a C7a C8a . . . 112.13(11) ?
C6b C7b C8b . . . 111.14(11) ?
N1 C1 C2 . . . 115.89(9) ?
C1 C2 C3 . . . 109.66(10) ?
C2 C3 C41 . . . 117.48(15) ?
C2 C3 C42 . . . 125.2(2) ?
C41 C3 C42 . . . 76.7(3) ?
C3 C41 H3d . . . 47.3(10) ?
N1 C5 C6 . . . 115.88(9) ?
C5 C6 C7 . . . 108.91(10) ?
C6 C7 C8 . . . 111.46(11) ?
N1 C9 C10 . . . 115.50(9) ?
C9 C10 C11 . . .. 109.23(9) ?
C10 C11 C12 . . . 111.97(10) ?
N1 C13 C14 . . . 115.47(9) ?
C13 C14 C15 . . . 109.35(10) ?
C14 C15 C16 . . . 113.50(12) ?
C42 H3b H42c . . . 99.1(16) ?
C3 C42 H3b . . . 61.7(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1a Ru1a . 2_567 2.3208(15) ?
Ru1a O1a . . 2.0350(18) ?
Ru1a O2a . 2_567 2.0412(18) ?
Ru1a O3a . . 2.0271(17) ?
Ru1a O4a . 2_567 2.0392(17) ?
Ru1b Ru1b . 2_656 2.3097(17) ?
Ru1b O1b . . 2.0243(16) ?
Ru1b O2b . 2_656 2.0370(16) ?
Ru1b O3b . . 2.0380(16) ?
Ru1b O4b . 2_656 2.0360(16) ?
O1a C1a . . 1.2704(18) ?
O2a C1a . . 1.2774(16) ?
O3a C5a . . 1.2779(15) ?
O4a C5a . . 1.2692(19) ?
O1b C1b . . 1.270(2) ?
O2b C1b . . 1.2751(19) ?
O3b C5b . . 1.2710(18) ?
O4b C5b . . 1.277(2) ?
N1 C1 . . 1.5211(13) ?
N1 C5 . . 1.5187(15) ?
N1 C9 . . 1.5231(14) ?
N1 C13 . . 1.5189(16) ?
C1a C2a . . 1.5137(18) ?
C1b C2b . . 1.5073(15) ?
C2a C3a . . 1.5408(16) ?
C2b C3b . . 1.5341(19) ?
C3a C4a . . 1.5256(19) ?
C3b C4b . . 1.5373(19) ?
C5a C6a . . 1.5118(17) ?
C5b C6b . . 1.5109(16) ?
C6a C7a . . 1.5274(15) ?
C6b C7b . . 1.5295(19) ?
C7a C8a . . 1.5216(19) ?
C7b C8b . . 1.5288(18) ?
C1 C2 . . 1.5268(17) ?
C2 C3 . . 1.5329(17) ?
C3 C41 . . 1.472(3) ?
C3 C42 . . 1.328(6) ?
C41 H3d . . 0.753(13) ?
C5 C6 . . 1.518(2) ?
C6 C7 . . 1.5320(18) ?
C7 C8 . . 1.524(2) ?
C9 C10 . . 1.5199(15) ?
C10 C11 . . 1.5296(18) ?
C11 C12 . . 1.5290(16) ?
C13 C14 . . 1.5152(19) ?
C14 C15 . . 1.537(2) ?
C15 C16 . . 1.5287(17) ?
H3b C42 . . 0.713(8) ?
H3b H42c . . 0.710(19) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
C6 H6b O2a . . 1_655 1.101(3) 2.490(3) 3.513(2) 154.0(3) ?
C12 H12a O3b . . 2_656 1.087(5) 2.476(5) 3.547(2) 167.9(3) ?
C42 H3b C2 . . . 0.713(8) 2.182(6) 2.541(5) 112.5(7) ?
C41 H3d C2 . . . 0.753(13) 1.935(14) 2.569(2) 141.8(18) ?
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
? ? ? ? ? ? ? ? ? ?
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
C3 . H3b . 1 0.01
C3 . H3c . 1.1 0.01
C3 . H3d . 1.1 0.001
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?
loop_
_atom_site_anharmonic_adp_atom_site_label
_atom_site_anharmonic_adp_tens_elem
_atom_site_anharmonic_adp_coeff
? ? ?
