#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/35/7013532.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_7013532
loop_
_publ_author_name
'Sugawara, Ken-ichiro'
'Hikichi, Shiro'
'Akita, Munetaka'
_publ_section_title
;
 A peroxochromium complex, TpiPr2Cr(O2)2, obtained by oxidative
 dehydrative condensation between a dihydroxochromium complex and H2O2
 [TpiPr2 = hydrotris(3,5-diisopropylpyrazolyl)borato]Electronic
 supplementary information (ESI) available: Atomic numbering schemes.
 See http://www.rsc.org/suppdata/dt/b3/b309762e/
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4346
_journal_paper_doi               10.1039/b309762e
_journal_year                    2003
_chemical_formula_moiety         'C67 H114 B2 Cr2 N16 O '
_chemical_formula_sum            'C67 H114 B2 Cr2 N16 O'
_chemical_formula_weight         1285.36
_space_group_IT_number           2
_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_creation_date             'Tue May 27 23:55:12 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                97.520(6)
_cell_angle_beta                 102.367(3)
_cell_angle_gamma                108.213(4)
_cell_formula_units_Z            2
_cell_length_a                   14.7188(3)
_cell_length_b                   21.615(1)
_cell_length_c                   13.4270(8)
_cell_measurement_reflns_used    10131
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.6
_cell_volume                     3872.5(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS86
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26595
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_number_parameters     767
_refine_ls_number_reflns         7631
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          -0.0120
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                7631
_reflns_number_total             15318
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b309762e.txt
_cod_data_source_block           compound_4
_cod_original_cell_volume        3872.4(4)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C67 H114 B2 Cr2 N16 O '
_cod_database_code               7013532
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr(1) Cr 0.34825(5) 0.22318(3) 0.69040(5) 0.0337(2) Uani 1.00 d . . .
Cr(2) Cr 0.16738(5) 0.24501(3) 0.49120(5) 0.0360(2) Uani 1.00 d . . .
O(1) O 0.2041(2) 0.2058(2) 0.6174(3) 0.0444(8) Uani 1.00 d . . .
N(11) N 0.3897(3) 0.2842(2) 0.8622(3) 0.0398(8) Uani 1.00 d . . .
N(12) N 0.4738(3) 0.2792(2) 0.9237(3) 0.0383(8) Uani 1.00 d . . .
N(21) N 0.4970(2) 0.2216(2) 0.7081(3) 0.0369(8) Uani 1.00 d . . .
N(22) N 0.5487(2) 0.2191(2) 0.8058(3) 0.0370(8) Uani 1.00 d . . .
N(31) N 0.3287(2) 0.1422(2) 0.7722(3) 0.0376(8) Uani 1.00 d . . .
N(32) N 0.4017(2) 0.1538(2) 0.8635(3) 0.0369(8) Uani 1.00 d . . .
N(41) N 0.1311(2) 0.1720(2) 0.3292(3) 0.0387(8) Uani 1.00 d . . .
N(42) N 0.0663(2) 0.1832(2) 0.2490(3) 0.0376(8) Uani 1.00 d . . .
N(51) N 0.1448(2) 0.3213(2) 0.4175(3) 0.0406(8) Uani 1.00 d . . .
N(52) N 0.0817(3) 0.3041(2) 0.3177(3) 0.0436(9) Uani 1.00 d . . .
N(61) N 0.0073(2) 0.2138(2) 0.4595(3) 0.0399(8) Uani 1.00 d . . .
N(62) N -0.0439(2) 0.2082(2) 0.3567(3) 0.0389(8) Uani 1.00 d . . .
N(71) N 0.3781(2) 0.3023(2) 0.6145(3) 0.0389(8) Uani 1.00 d . . .
N(72) N 0.3210(2) 0.2854(2) 0.5103(3) 0.0395(8) Uani 1.00 d . . .
N(81) N 0.893(1) 0.4226(7) 0.614(1) 0.28102(9) Uiso 1.00 d . . .
N(82) N 0.6388(4) 0.0356(3) 0.4968(4) 0.09022(2) Uiso 1.00 d . . .
C(11) C 0.3800(3) 0.3393(2) 0.9102(3) 0.044(1) Uani 1.00 d . . .
C(12) C 0.4579(4) 0.3701(2) 1.0002(4) 0.051(1) Uani 1.00 d . . .
C(13) C 0.5161(3) 0.3314(2) 1.0078(3) 0.045(1) Uani 1.00 d . . .
C(14) C 0.2904(4) 0.3573(2) 0.8682(4) 0.057(1) Uani 1.00 d . . .
C(15) C 0.3027(5) 0.4279(3) 0.9213(5) 0.080(2) Uani 1.00 d . . .
C(16) C 0.1987(5) 0.3075(3) 0.8812(6) 0.103(2) Uani 1.00 d . . .
C(17) C 0.6143(4) 0.3431(2) 1.0832(4) 0.056(1) Uani 1.00 d . . .
C(18) C 0.6995(4) 0.3792(3) 1.0401(5) 0.087(2) Uani 1.00 d . . .
C(19) C 0.6248(5) 0.3829(3) 1.1905(4) 0.086(2) Uani 1.00 d . . .
C(21) C 0.5584(3) 0.2220(2) 0.6468(3) 0.042(1) Uani 1.00 d . . .
C(22) C 0.6483(3) 0.2206(2) 0.7046(4) 0.051(1) Uani 1.00 d . . .
C(23) C 0.6396(3) 0.2182(2) 0.8045(4) 0.045(1) Uani 1.00 d . . .
C(24) C 0.5277(4) 0.2202(2) 0.5307(4) 0.050(1) Uani 1.00 d . . .
C(25) C 0.6127(4) 0.2649(3) 0.4950(4) 0.073(2) Uani 1.00 d . . .
C(26) C 0.4963(4) 0.1484(3) 0.4701(4) 0.068(1) Uani 1.00 d . . .
C(27) C 0.7132(4) 0.2139(3) 0.8987(4) 0.058(1) Uani 1.00 d . . .
C(28) C 0.8200(4) 0.2481(4) 0.8984(5) 0.095(2) Uani 1.00 d . . .
C(29) C 0.6934(5) 0.1410(3) 0.9057(5) 0.085(2) Uani 1.00 d . . .
C(31) C 0.2558(3) 0.0844(2) 0.7682(3) 0.042(1) Uani 1.00 d . . .
C(32) C 0.2834(3) 0.0597(2) 0.8563(3) 0.047(1) Uani 1.00 d . . .
C(33) C 0.3740(3) 0.1038(2) 0.9158(3) 0.0394(10) Uani 1.00 d . . .
C(34) C 0.1603(3) 0.0567(2) 0.6839(4) 0.052(1) Uani 1.00 d . . .
C(35) C 0.0777(4) 0.0692(3) 0.7255(5) 0.085(2) Uani 1.00 d . . .
C(36) C 0.1321(4) -0.0174(2) 0.6393(4) 0.065(1) Uani 1.00 d . . .
C(37) C 0.4343(3) 0.1038(2) 1.0222(3) 0.047(1) Uani 1.00 d . . .
C(38) C 0.4259(4) 0.1557(3) 1.1057(4) 0.063(1) Uani 1.00 d . . .
C(39) C 0.4003(4) 0.0345(3) 1.0467(4) 0.062(1) Uani 1.00 d . . .
C(41) C 0.1616(3) 0.1255(2) 0.2860(3) 0.040(1) Uani 1.00 d . . .
C(42) C 0.1170(4) 0.1062(2) 0.1786(4) 0.055(1) Uani 1.00 d . . .
C(43) C 0.0564(4) 0.1432(2) 0.1572(3) 0.048(1) Uani 1.00 d . . .
C(44) C 0.2325(3) 0.0990(2) 0.3507(3) 0.046(1) Uani 1.00 d . . .
C(45) C 0.1909(5) 0.0686(3) 0.4319(5) 0.081(2) Uani 1.00 d . . .
C(46) C 0.2606(5) 0.0496(3) 0.2839(4) 0.083(2) Uani 1.00 d . . .
C(47) C -0.0104(4) 0.1414(3) 0.0528(4) 0.061(1) Uani 1.00 d . . .
C(48) C -0.0880(6) 0.0754(3) 0.0076(7) 0.148(4) Uani 1.00 d . . .
C(49) C 0.0512(8) 0.1602(7) -0.0190(7) 0.240(7) Uani 1.00 d . . .
C(51) C 0.1842(3) 0.3883(2) 0.4434(3) 0.045(1) Uani 1.00 d . . .
C(52) C 0.1477(4) 0.4144(2) 0.3595(4) 0.055(1) Uani 1.00 d . . .
C(53) C 0.0840(4) 0.3604(2) 0.2811(4) 0.050(1) Uani 1.00 d . . .
C(54) C 0.2533(4) 0.4247(2) 0.5500(4) 0.054(1) Uani 1.00 d . . .
C(55) C 0.3237(4) 0.4928(3) 0.5488(4) 0.074(2) Uani 1.00 d . . .
C(56) C 0.1924(5) 0.4316(3) 0.6275(4) 0.083(2) Uani 1.00 d . . .
C(57) C 0.0303(4) 0.3597(3) 0.1719(4) 0.065(1) Uani 1.00 d . . .
C(58) C 0.0968(7) 0.3627(7) 0.1033(6) 0.198(6) Uani 1.00 d . . .
C(59) C -0.0081(7) 0.4173(4) 0.1701(6) 0.136(3) Uani 1.00 d . . .
C(61) C -0.0628(3) 0.1953(2) 0.5104(3) 0.044(1) Uani 1.00 d . . .
C(62) C -0.1574(3) 0.1769(2) 0.4423(4) 0.051(1) Uani 1.00 d . . .
C(63) C -0.1433(3) 0.1854(2) 0.3458(3) 0.041(1) Uani 1.00 d . . .
C(64) C -0.0377(3) 0.2007(3) 0.6268(4) 0.065(2) Uani 1.00 d . . .
C(65) C -0.1135(4) 0.1425(3) 0.6546(4) 0.070(1) Uani 1.00 d . . .
C(66) C -0.0392(5) 0.2674(3) 0.6813(5) 0.101(2) Uani 1.00 d . . .
C(67) C -0.2216(3) 0.1714(2) 0.2434(4) 0.052(1) Uani 1.00 d . . .
C(68) C -0.3161(4) 0.1143(3) 0.2390(4) 0.074(2) Uani 1.00 d . . .
C(69) C -0.2447(4) 0.2323(3) 0.2244(4) 0.079(2) Uani 1.00 d . . .
C(71) C 0.4634(3) 0.3535(2) 0.6237(3) 0.043(1) Uani 1.00 d . . .
C(72) C 0.4628(3) 0.3691(2) 0.5258(4) 0.048(1) Uani 1.00 d . . .
C(73) C 0.3740(3) 0.3252(2) 0.4565(3) 0.043(1) Uani 1.00 d . . .
C(74) C 0.5359(3) 0.3889(2) 0.7287(4) 0.049(1) Uani 1.00 d . . .
C(75) C 0.5160(4) 0.4502(3) 0.7716(4) 0.074(2) Uani 1.00 d . . .
C(76) C 0.6441(4) 0.4070(3) 0.7267(5) 0.078(2) Uani 1.00 d . . .
C(77) C 0.3395(3) 0.3169(2) 0.3399(4) 0.049(1) Uani 1.00 d . . .
C(78) C 0.3711(4) 0.3827(3) 0.3050(4) 0.063(1) Uani 1.00 d . . .
C(79) C 0.3776(4) 0.2683(3) 0.2835(4) 0.068(2) Uani 1.00 d . . .
C(80) C 0.897(1) 0.4067(9) 0.534(2) 0.25641(9) Uiso 1.00 d . . .
C(81) C 0.9144(8) 0.3723(5) 0.4534(9) 0.17290(5) Uiso 1.00 d . . .
C(82) C 0.5909(4) 0.0016(3) 0.4193(5) 0.06780(2) Uiso 1.00 d . . .
C(83) C 0.5271(5) -0.0426(3) 0.3230(5) 0.09402(2) Uiso 1.00 d . . .
B(1) B 0.4982(3) 0.2159(2) 0.8964(4) 0.037(1) Uani 1.00 d . . .
B(2) B 0.0119(4) 0.2301(2) 0.2743(4) 0.041(1) Uani 1.00 d . . .
H(1) H 0.164(4) 0.188(3) 0.633(5) 0.0913(3) Uiso 1.00 calc . . .
H(2) H 0.5441 0.2116 0.9576 0.0461 Uiso 1.00 calc . . .
H(3) H 0.4661 0.4105 1.0496 0.0608 Uiso 1.00 calc . . .
H(4) H 0.2824 0.3551 0.7943 0.0738 Uiso 1.00 calc . . .
H(5) H 0.3056 0.4293 0.9938 0.0801 Uiso 1.00 calc . . .
H(6) H 0.2474 0.4392 0.8883 0.0801 Uiso 1.00 calc . . .
H(7) H 0.3632 0.4590 0.9154 0.0801 Uiso 1.00 calc . . .
H(8) H 0.1419 0.3186 0.8526 0.1032 Uiso 1.00 calc . . .
H(9) H 0.2055 0.3081 0.9542 0.1032 Uiso 1.00 calc . . .
H(10) H 0.1905 0.2637 0.8456 0.1032 Uiso 1.00 calc . . .
H(11) H 0.6190 0.2998 1.0925 0.0705 Uiso 1.00 calc . . .
H(12) H 0.7617 0.3839 1.0862 0.0870 Uiso 1.00 calc . . .
H(13) H 0.6977 0.4229 1.0342 0.0870 Uiso 1.00 calc . . .
H(14) H 0.6922 0.3545 0.9723 0.0870 Uiso 1.00 calc . . .
H(15) H 0.6882 0.3892 1.2364 0.0862 Uiso 1.00 calc . . .
H(16) H 0.5729 0.3587 1.2186 0.0862 Uiso 1.00 calc . . .
H(17) H 0.6196 0.4253 1.1838 0.0862 Uiso 1.00 calc . . .
H(18) H 0.2456 0.0183 0.8716 0.0550 Uiso 1.00 calc . . .
H(19) H 0.1676 0.0810 0.6278 0.0666 Uiso 1.00 calc . . .
H(20) H 0.0991 0.1155 0.7595 0.0846 Uiso 1.00 calc . . .
H(21) H 0.0627 0.0419 0.7748 0.0846 Uiso 1.00 calc . . .
H(22) H 0.0194 0.0588 0.6688 0.0846 Uiso 1.00 calc . . .
H(23) H 0.0740 -0.0319 0.5811 0.0649 Uiso 1.00 calc . . .
H(24) H 0.1190 -0.0421 0.6919 0.0649 Uiso 1.00 calc . . .
H(25) H 0.1861 -0.0247 0.6161 0.0649 Uiso 1.00 calc . . .
H(26) H 0.5032 0.1168 1.0224 0.0581 Uiso 1.00 calc . . .
H(27) H 0.4598 0.1528 1.1734 0.0631 Uiso 1.00 calc . . .
H(28) H 0.3570 0.1472 1.1020 0.0631 Uiso 1.00 calc . . .
H(29) H 0.4553 0.1994 1.0938 0.0631 Uiso 1.00 calc . . .
H(30) H 0.3319 0.0218 1.0479 0.0619 Uiso 1.00 calc . . .
H(31) H 0.4405 0.0349 1.1136 0.0619 Uiso 1.00 calc . . .
H(32) H 0.4069 0.0028 0.9940 0.0619 Uiso 1.00 calc . . .
H(33) H 0.7046 0.2193 0.6783 0.0631 Uiso 1.00 calc . . .
H(34) H 0.4703 0.2345 0.5151 0.0666 Uiso 1.00 calc . . .
H(35) H 0.6680 0.2498 0.5082 0.0732 Uiso 1.00 calc . . .
H(36) H 0.6325 0.3100 0.5323 0.0732 Uiso 1.00 calc . . .
H(37) H 0.5904 0.2627 0.4214 0.0732 Uiso 1.00 calc . . .
H(38) H 0.4423 0.1203 0.4911 0.0684 Uiso 1.00 calc . . .
H(39) H 0.5515 0.1331 0.4847 0.0684 Uiso 1.00 calc . . .
H(40) H 0.4757 0.1468 0.3967 0.0684 Uiso 1.00 calc . . .
H(41) H 0.7026 0.2366 0.9606 0.0756 Uiso 1.00 calc . . .
H(42) H 0.8636 0.2468 0.9620 0.0955 Uiso 1.00 calc . . .
H(43) H 0.8308 0.2932 0.8927 0.0955 Uiso 1.00 calc . . .
H(44) H 0.8331 0.2248 0.8400 0.0955 Uiso 1.00 calc . . .
H(45) H 0.6248 0.1194 0.9016 0.0851 Uiso 1.00 calc . . .
H(46) H 0.7341 0.1388 0.9703 0.0851 Uiso 1.00 calc . . .
H(47) H 0.7096 0.1187 0.8485 0.0851 Uiso 1.00 calc . . .
H(48) H -0.0375 0.2278 0.2115 0.0533 Uiso 1.00 calc . . .
H(49) H 0.1260 0.0725 0.1289 0.0650 Uiso 1.00 calc . . .
H(50) H 0.2925 0.1357 0.3867 0.0591 Uiso 1.00 calc . . .
H(51) H 0.1681 0.0989 0.4695 0.0810 Uiso 1.00 calc . . .
H(52) H 0.2418 0.0596 0.4796 0.0810 Uiso 1.00 calc . . .
H(53) H 0.1365 0.0278 0.3993 0.0810 Uiso 1.00 calc . . .
H(54) H 0.2013 0.0138 0.2426 0.0822 Uiso 1.00 calc . . .
H(55) H 0.3020 0.0318 0.3280 0.0822 Uiso 1.00 calc . . .
H(56) H 0.2958 0.0716 0.2386 0.0822 Uiso 1.00 calc . . .
H(57) H -0.0428 0.1736 0.0641 0.0747 Uiso 1.00 calc . . .
H(58) H -0.1259 0.0627 0.0560 0.1489 Uiso 1.00 calc . . .
H(59) H -0.0574 0.0432 -0.0076 0.1489 Uiso 1.00 calc . . .
H(60) H -0.1310 0.0772 -0.0560 0.1489 Uiso 1.00 calc . . .
H(61) H 0.0615 0.1220 -0.0514 0.2413 Uiso 1.00 calc . . .
H(62) H 0.1136 0.1938 0.0194 0.2413 Uiso 1.00 calc . . .
H(63) H 0.0174 0.1780 -0.0714 0.2413 Uiso 1.00 calc . . .
H(64) H 0.1641 0.4610 0.3569 0.0667 Uiso 1.00 calc . . .
H(65) H 0.2915 0.3976 0.5752 0.0699 Uiso 1.00 calc . . .
H(66) H 0.3696 0.5124 0.6166 0.0739 Uiso 1.00 calc . . .
H(67) H 0.2864 0.5209 0.5306 0.0739 Uiso 1.00 calc . . .
H(68) H 0.3598 0.4881 0.4983 0.0739 Uiso 1.00 calc . . .
H(69) H 0.2357 0.4484 0.6969 0.0832 Uiso 1.00 calc . . .
H(70) H 0.1445 0.3886 0.6237 0.0832 Uiso 1.00 calc . . .
H(71) H 0.1583 0.4616 0.6102 0.0832 Uiso 1.00 calc . . .
H(72) H -0.0275 0.3180 0.1475 0.0852 Uiso 1.00 calc . . .
H(73) H 0.1339 0.3345 0.1182 0.1991 Uiso 1.00 calc . . .
H(74) H 0.1421 0.4084 0.1161 0.1991 Uiso 1.00 calc . . .
H(75) H 0.0584 0.3496 0.0320 0.1991 Uiso 1.00 calc . . .
H(76) H 0.0478 0.4591 0.1949 0.1361 Uiso 1.00 calc . . .
H(77) H -0.0513 0.4152 0.2144 0.1361 Uiso 1.00 calc . . .
H(78) H -0.0428 0.4156 0.1001 0.1361 Uiso 1.00 calc . . .
H(79) H -0.2216 0.1611 0.4589 0.0620 Uiso 1.00 calc . . .
H(80) H 0.0290 0.2001 0.6532 0.0830 Uiso 1.00 calc . . .
H(81) H -0.1781 0.1460 0.6361 0.0698 Uiso 1.00 calc . . .
H(82) H -0.0936 0.1441 0.7281 0.0698 Uiso 1.00 calc . . .
H(83) H -0.1160 0.1008 0.6166 0.0698 Uiso 1.00 calc . . .
H(84) H -0.0218 0.2713 0.7554 0.1006 Uiso 1.00 calc . . .
H(85) H -0.1050 0.2691 0.6586 0.1006 Uiso 1.00 calc . . .
H(86) H 0.0072 0.3036 0.6635 0.1006 Uiso 1.00 calc . . .
H(87) H -0.1949 0.1572 0.1878 0.0656 Uiso 1.00 calc . . .
H(88) H -0.3503 0.1294 0.2846 0.0742 Uiso 1.00 calc . . .
H(89) H -0.2989 0.0779 0.2604 0.0742 Uiso 1.00 calc . . .
H(90) H -0.3582 0.0999 0.1688 0.0742 Uiso 1.00 calc . . .
H(91) H -0.1843 0.2684 0.2314 0.0792 Uiso 1.00 calc . . .
H(92) H -0.2774 0.2445 0.2745 0.0792 Uiso 1.00 calc . . .
H(93) H -0.2876 0.2232 0.1553 0.0792 Uiso 1.00 calc . . .
H(94) H 0.5125 0.4043 0.5096 0.0587 Uiso 1.00 calc . . .
H(95) H 0.5257 0.3580 0.7755 0.0621 Uiso 1.00 calc . . .
H(96) H 0.5598 0.4706 0.8405 0.0742 Uiso 1.00 calc . . .
H(97) H 0.4484 0.4377 0.7752 0.0742 Uiso 1.00 calc . . .
H(98) H 0.5274 0.4815 0.7270 0.0742 Uiso 1.00 calc . . .
H(99) H 0.6589 0.3671 0.7127 0.0785 Uiso 1.00 calc . . .
H(100) H 0.6866 0.4341 0.7929 0.0785 Uiso 1.00 calc . . .
H(101) H 0.6551 0.4315 0.6728 0.0785 Uiso 1.00 calc . . .
H(102) H 0.2679 0.2979 0.3188 0.0631 Uiso 1.00 calc . . .
H(103) H 0.4421 0.4034 0.3277 0.0629 Uiso 1.00 calc . . .
H(104) H 0.3416 0.4119 0.3347 0.0629 Uiso 1.00 calc . . .
H(105) H 0.3493 0.3748 0.2301 0.0629 Uiso 1.00 calc . . .
H(106) H 0.3569 0.2265 0.3039 0.0677 Uiso 1.00 calc . . .
H(107) H 0.4492 0.2864 0.3013 0.0677 Uiso 1.00 calc . . .
H(108) H 0.3517 0.2620 0.2093 0.0677 Uiso 1.00 calc . . .
H(109) H 0.8814 0.3235 0.4399 0.1939 Uiso 1.00 calc . . .
H(110) H 0.8967 0.3838 0.3859 0.1939 Uiso 1.00 calc . . .
H(111) H 0.9858 0.3782 0.4654 0.1939 Uiso 1.00 calc . . .
H(112) H 0.4665 -0.0334 0.3002 0.1089 Uiso 1.00 calc . . .
H(113) H 0.5588 -0.0390 0.2671 0.1089 Uiso 1.00 calc . . .
H(114) H 0.5073 -0.0887 0.3287 0.1089 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cr Cr 0.321 0.624
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.001 0.001
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Cr(1) N(11) 110.2(1) . . . yes
O(1) Cr(1) N(21) 157.5(1) . . . yes
O(1) Cr(1) N(31) 99.6(1) . . . yes
O(1) Cr(1) N(71) 84.5(1) . . . yes
N(11) Cr(1) N(21) 92.3(1) . . . yes
N(11) Cr(1) N(31) 80.5(1) . . . yes
N(11) Cr(1) N(71) 98.9(1) . . . yes
N(21) Cr(1) N(31) 84.5(1) . . . yes
N(21) Cr(1) N(71) 91.4(1) . . . yes
N(31) Cr(1) N(71) 175.8(1) . . . yes
O(1) Cr(2) N(41) 114.0(1) . . . yes
O(1) Cr(2) N(51) 154.1(1) . . . yes
O(1) Cr(2) N(61) 102.1(1) . . . yes
O(1) Cr(2) N(72) 85.3(1) . . . yes
N(41) Cr(2) N(51) 91.9(1) . . . yes
N(41) Cr(2) N(61) 83.9(1) . . . yes
N(41) Cr(2) N(72) 95.7(1) . . . yes
N(51) Cr(2) N(61) 81.0(1) . . . yes
N(51) Cr(2) N(72) 91.1(1) . . . yes
N(61) Cr(2) N(72) 172.1(1) . . . yes
Cr(1) O(1) Cr(2) 121.0(2) . . . yes
Cr(1) N(11) N(12) 111.7(3) . . . yes
Cr(1) N(11) C(11) 137.3(3) . . . yes
N(12) N(11) C(11) 105.9(3) . . . yes
N(11) N(12) C(13) 110.2(4) . . . yes
N(11) N(12) B(1) 118.5(3) . . . yes
C(13) N(12) B(1) 131.0(4) . . . yes
Cr(1) N(21) N(22) 117.4(3) . . . yes
Cr(1) N(21) C(21) 136.8(3) . . . yes
N(22) N(21) C(21) 105.8(3) . . . yes
N(21) N(22) C(23) 110.5(4) . . . yes
N(21) N(22) B(1) 119.8(3) . . . yes
C(23) N(22) B(1) 129.7(4) . . . yes
Cr(1) N(31) N(32) 115.3(2) . . . yes
Cr(1) N(31) C(31) 137.3(3) . . . yes
N(32) N(31) C(31) 106.5(3) . . . yes
N(31) N(32) C(33) 109.9(3) . . . yes
N(31) N(32) B(1) 122.2(3) . . . yes
C(33) N(32) B(1) 128.0(3) . . . yes
Cr(2) N(41) N(42) 113.9(3) . . . yes
Cr(2) N(41) C(41) 139.4(3) . . . yes
N(42) N(41) C(41) 106.4(3) . . . yes
N(41) N(42) C(43) 110.0(4) . . . yes
N(41) N(42) B(2) 119.2(3) . . . yes
C(43) N(42) B(2) 130.5(4) . . . yes
Cr(2) N(51) N(52) 119.0(2) . . . yes
Cr(2) N(51) C(51) 133.8(3) . . . yes
N(52) N(51) C(51) 107.1(4) . . . yes
N(51) N(52) C(53) 109.6(3) . . . yes
N(51) N(52) B(2) 118.4(4) . . . yes
C(53) N(52) B(2) 131.2(3) . . . yes
Cr(2) N(61) N(62) 115.6(3) . . . yes
Cr(2) N(61) C(61) 138.7(3) . . . yes
N(62) N(61) C(61) 105.6(3) . . . yes
N(61) N(62) C(63) 110.0(3) . . . yes
N(61) N(62) B(2) 121.3(3) . . . yes
C(63) N(62) B(2) 128.6(3) . . . yes
Cr(1) N(71) N(72) 113.0(2) . . . yes
Cr(1) N(71) C(71) 131.6(3) . . . yes
N(72) N(71) C(71) 108.1(3) . . . yes
Cr(2) N(72) N(71) 114.0(3) . . . yes
Cr(2) N(72) C(73) 130.9(3) . . . yes
N(71) N(72) C(73) 107.7(3) . . . yes
N(11) C(11) C(12) 110.2(4) . . . yes
N(11) C(11) C(14) 120.2(3) . . . yes
C(12) C(11) C(14) 129.4(4) . . . yes
C(11) C(12) C(13) 106.6(4) . . . yes
N(12) C(13) C(12) 107.0(4) . . . yes
N(12) C(13) C(17) 122.4(5) . . . yes
C(12) C(13) C(17) 130.3(4) . . . yes
C(11) C(14) C(15) 111.9(4) . . . yes
C(11) C(14) C(16) 110.2(5) . . . yes
C(15) C(14) C(16) 110.1(5) . . . yes
C(13) C(17) C(18) 110.2(4) . . . yes
C(13) C(17) C(19) 111.9(5) . . . yes
C(18) C(17) C(19) 109.8(4) . . . yes
N(21) C(21) C(22) 109.9(4) . . . yes
N(21) C(21) C(24) 122.8(4) . . . yes
C(22) C(21) C(24) 127.1(5) . . . yes
C(21) C(22) C(23) 106.5(5) . . . yes
N(22) C(23) C(22) 107.3(4) . . . yes
N(22) C(23) C(27) 123.3(4) . . . yes
C(22) C(23) C(27) 129.4(5) . . . yes
C(21) C(24) C(25) 111.8(3) . . . yes
C(21) C(24) C(26) 109.0(4) . . . yes
C(25) C(24) C(26) 109.1(5) . . . yes
C(23) C(27) C(28) 112.5(5) . . . yes
C(23) C(27) C(29) 110.1(4) . . . yes
C(28) C(27) C(29) 110.8(6) . . . yes
N(31) C(31) C(32) 109.0(3) . . . yes
N(31) C(31) C(34) 122.9(4) . . . yes
C(32) C(31) C(34) 128.0(4) . . . yes
C(31) C(32) C(33) 107.7(4) . . . yes
N(32) C(33) C(32) 106.9(4) . . . yes
N(32) C(33) C(37) 123.2(3) . . . yes
C(32) C(33) C(37) 129.7(4) . . . yes
C(31) C(34) C(35) 109.7(4) . . . yes
C(31) C(34) C(36) 112.5(4) . . . yes
C(35) C(34) C(36) 110.3(4) . . . yes
C(33) C(37) C(38) 110.2(4) . . . yes
C(33) C(37) C(39) 110.6(3) . . . yes
C(38) C(37) C(39) 110.8(4) . . . yes
N(41) C(41) C(42) 110.3(4) . . . yes
N(41) C(41) C(44) 121.8(3) . . . yes
C(42) C(41) C(44) 127.9(5) . . . yes
C(41) C(42) C(43) 106.0(4) . . . yes
N(42) C(43) C(42) 107.3(4) . . . yes
N(42) C(43) C(47) 124.5(5) . . . yes
C(42) C(43) C(47) 128.3(4) . . . yes
C(41) C(44) C(45) 111.2(5) . . . yes
C(41) C(44) C(46) 112.1(4) . . . yes
C(45) C(44) C(46) 110.5(5) . . . yes
C(43) C(47) C(48) 112.1(5) . . . yes
C(43) C(47) C(49) 108.7(6) . . . yes
C(48) C(47) C(49) 110.2(6) . . . yes
N(51) C(51) C(52) 109.3(3) . . . yes
N(51) C(51) C(54) 121.5(4) . . . yes
C(52) C(51) C(54) 129.2(4) . . . yes
C(51) C(52) C(53) 106.6(4) . . . yes
N(52) C(53) C(52) 107.4(4) . . . yes
N(52) C(53) C(57) 123.6(4) . . . yes
C(52) C(53) C(57) 128.9(5) . . . yes
C(51) C(54) C(55) 112.5(4) . . . yes
C(51) C(54) C(56) 109.7(4) . . . yes
C(55) C(54) C(56) 110.0(4) . . . yes
C(53) C(57) C(58) 110.1(6) . . . yes
C(53) C(57) C(59) 111.1(5) . . . yes
C(58) C(57) C(59) 110.2(7) . . . yes
N(61) C(61) C(62) 110.5(4) . . . yes
N(61) C(61) C(64) 122.4(4) . . . yes
C(62) C(61) C(64) 126.8(4) . . . yes
C(61) C(62) C(63) 106.2(4) . . . yes
N(62) C(63) C(62) 107.6(3) . . . yes
N(62) C(63) C(67) 124.2(4) . . . yes
C(62) C(63) C(67) 128.1(4) . . . yes
C(61) C(64) C(65) 110.3(3) . . . yes
C(61) C(64) C(66) 109.7(5) . . . yes
C(65) C(64) C(66) 109.5(5) . . . yes
C(63) C(67) C(68) 111.1(4) . . . yes
C(63) C(67) C(69) 111.9(4) . . . yes
C(68) C(67) C(69) 110.6(5) . . . yes
N(71) C(71) C(72) 108.7(3) . . . yes
N(71) C(71) C(74) 121.4(4) . . . yes
C(72) C(71) C(74) 129.6(4) . . . yes
C(71) C(72) C(73) 106.6(4) . . . yes
N(72) C(73) C(72) 108.9(4) . . . yes
N(72) C(73) C(77) 122.5(3) . . . yes
C(72) C(73) C(77) 128.5(4) . . . yes
C(71) C(74) C(75) 110.4(4) . . . yes
C(71) C(74) C(76) 113.2(4) . . . yes
C(75) C(74) C(76) 110.6(4) . . . yes
C(73) C(77) C(78) 112.5(3) . . . yes
C(73) C(77) C(79) 111.1(4) . . . yes
C(78) C(77) C(79) 109.3(4) . . . yes
N(81) C(80) C(81) 159(2) . . . yes
N(82) C(82) C(83) 177.7(7) . . . yes
N(12) B(1) N(22) 111.2(4) . . . yes
N(12) B(1) N(32) 109.8(4) . . . yes
N(22) B(1) N(32) 108.9(3) . . . yes
N(42) B(2) N(52) 113.5(4) . . . yes
N(42) B(2) N(62) 110.3(4) . . . yes
N(52) B(2) N(62) 107.6(3) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr(1) O(1) 2.029(3) . . yes
Cr(1) N(11) 2.353(3) . . yes
Cr(1) N(21) 2.162(4) . . yes
Cr(1) N(31) 2.162(4) . . yes
Cr(1) N(71) 2.082(4) . . yes
Cr(2) O(1) 2.038(4) . . yes
Cr(2) N(41) 2.364(3) . . yes
Cr(2) N(51) 2.106(4) . . yes
Cr(2) N(61) 2.165(3) . . yes
Cr(2) N(72) 2.097(3) . . yes
N(11) N(12) 1.377(5) . . yes
N(11) C(11) 1.340(6) . . yes
N(12) C(13) 1.364(5) . . yes
N(12) B(1) 1.540(7) . . yes
N(21) N(22) 1.385(5) . . yes
N(21) C(21) 1.345(6) . . yes
N(22) C(23) 1.348(6) . . yes
N(22) B(1) 1.553(7) . . yes
N(31) N(32) 1.381(4) . . yes
N(31) C(31) 1.355(5) . . yes
N(32) C(33) 1.369(6) . . yes
N(32) B(1) 1.548(5) . . yes
N(41) N(42) 1.378(5) . . yes
N(41) C(41) 1.337(6) . . yes
N(42) C(43) 1.361(6) . . yes
N(42) B(2) 1.523(7) . . yes
N(51) N(52) 1.384(4) . . yes
N(51) C(51) 1.346(5) . . yes
N(52) C(53) 1.364(6) . . yes
N(52) B(2) 1.557(5) . . yes
N(61) N(62) 1.394(4) . . yes
N(61) C(61) 1.345(6) . . yes
N(62) C(63) 1.358(5) . . yes
N(62) B(2) 1.551(7) . . yes
N(71) N(72) 1.404(4) . . yes
N(71) C(71) 1.358(5) . . yes
N(72) C(73) 1.362(6) . . yes
N(81) C(80) 1.12(3) . . yes
N(82) C(82) 1.133(7) . . yes
C(11) C(12) 1.392(6) . . yes
C(11) C(14) 1.507(8) . . yes
C(12) C(13) 1.370(8) . . yes
C(13) C(17) 1.502(6) . . yes
C(14) C(15) 1.534(8) . . yes
C(14) C(16) 1.501(8) . . yes
C(17) C(18) 1.529(8) . . yes
C(17) C(19) 1.529(8) . . yes
C(21) C(22) 1.395(7) . . yes
C(21) C(24) 1.520(6) . . yes
C(22) C(23) 1.380(7) . . yes
C(23) C(27) 1.512(7) . . yes
C(24) C(25) 1.533(8) . . yes
C(24) C(26) 1.531(7) . . yes
C(27) C(28) 1.515(8) . . yes
C(27) C(29) 1.531(9) . . yes
C(31) C(32) 1.393(7) . . yes
C(31) C(34) 1.495(6) . . yes
C(32) C(33) 1.370(5) . . yes
C(33) C(37) 1.512(6) . . yes
C(34) C(35) 1.522(9) . . yes
C(34) C(36) 1.524(6) . . yes
C(37) C(38) 1.531(7) . . yes
C(37) C(39) 1.528(7) . . yes
C(41) C(42) 1.397(6) . . yes
C(41) C(44) 1.512(7) . . yes
C(42) C(43) 1.384(8) . . yes
C(43) C(47) 1.519(7) . . yes
C(44) C(45) 1.490(8) . . yes
C(44) C(46) 1.516(9) . . yes
C(47) C(48) 1.472(7) . . yes
C(47) C(49) 1.47(1) . . yes
C(51) C(52) 1.405(7) . . yes
C(51) C(54) 1.512(6) . . yes
C(52) C(53) 1.386(5) . . yes
C(53) C(57) 1.505(7) . . yes
C(54) C(55) 1.517(7) . . yes
C(54) C(56) 1.533(9) . . yes
C(57) C(58) 1.47(1) . . yes
C(57) C(59) 1.52(1) . . yes
C(61) C(62) 1.395(6) . . yes
C(61) C(64) 1.507(7) . . yes
C(62) C(63) 1.381(7) . . yes
C(63) C(67) 1.518(6) . . yes
C(64) C(65) 1.546(8) . . yes
C(64) C(66) 1.539(10) . . yes
C(67) C(68) 1.528(7) . . yes
C(67) C(69) 1.498(9) . . yes
C(71) C(72) 1.398(7) . . yes
C(71) C(74) 1.508(5) . . yes
C(72) C(73) 1.395(5) . . yes
C(73) C(77) 1.507(6) . . yes
C(74) C(75) 1.513(8) . . yes
C(74) C(76) 1.523(7) . . yes
C(77) C(78) 1.521(7) . . yes
C(77) C(79) 1.527(8) . . yes
C(80) C(81) 1.34(2) . . yes
C(82) C(83) 1.436(8) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C(38) C(79) 3.525(8) . 1_556 ?
