#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/90/7009045.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_7009045
loop_
_publ_author_name
'Baker, Murray V.'
'Brown, David H.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Group 6 metal complexes of
 1,3,5-tri(4-pentynyl)-1,3,5-triazacyclohexane
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              763
_journal_paper_doi               10.1039/a908349i
_journal_year                    2000
_chemical_formula_sum            'C18 H27 Cl3 Cr N3'
_chemical_formula_weight         443.8
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             98-02-04
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                115.93(3)
_cell_angle_beta                 101.53(3)
_cell_angle_gamma                105.48(3)
_cell_formula_units_Z            4
_cell_length_a                   15.530(5)
_cell_length_b                   13.770(7)
_cell_length_c                   12.697(5)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      18.6
_cell_volume                     2190.7(19)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal_DIFDAT_ABSORB_SORTRF_ADDREF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '2Θ-ω scans'
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_av_sigmaI/netI    .047
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            .139000+05
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    .89
_exptl_absorpt_correction_T_max  .94
_exptl_absorpt_correction_T_min  .78
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'XTAL absorb'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .08
_refine_diff_density_max         .486
_refine_diff_density_min         -.371
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.284
_refine_ls_goodness_of_fit_ref   1.421
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .101
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          .068
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .067
_refine_ls_wR_factor_ref         .056
_reflns_d_resolution_high        .841
_reflns_d_resolution_low         13.932
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              14
_reflns_limit_l_min              -15
_reflns_number_gt                4519
_reflns_number_total             7710
_reflns_threshold_expression     refl_observed_if_I____>2.000_sigma(I___)
_cod_data_source_file            a908349i.txt
_cod_data_source_block           mvbcrc
_cod_original_cell_volume        2191(2)
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      p_-1
_cod_database_code               7009045
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cr1 .74446(6) 1.20528(7) 1.09699(7) .0309(3) Uani ? ?
Cr2 .75200(6) .69918(7) .61875(7) .0326(3) Uani ? ?
Cl11 .61906(11) 1.18995(13) 1.16689(14) .0534(7) Uani ? ?
Cl12 .74230(11) 1.34970(12) 1.05655(14) .0502(6) Uani ? ?
Cl13 .87234(11) 1.31839(13) 1.28448(13) .0533(6) Uani ? ?
Cl21 .62213(11) .68113(13) .67888(14) .0527(6) Uani ? ?
Cl22 .75742(11) .85071(12) .58677(14) .0487(6) Uani ? ?
Cl23 .87360(11) .80432(13) .81145(13) .0520(6) Uani ? ?
N11 .8255(3) 1.1459(3) .9893(4) .0318(16) Uani ? ?
C111 .9157(4) 1.2178(5) .9896(5) .043(2) Uani ? ?
C112 .9469(4) 1.1474(5) .8846(6) .053(3) Uani ? ?
C113 1.0400(4) 1.2252(6) .8903(6) .060(3) Uani ? ?
C114 1.0353(4) 1.3282(6) .8849(6) .061(3) Uani ? ?
C115 1.0324(5) 1.4103(6) .8816(7) .071(3) Uani ? ?
C12 .8326(4) 1.0621(5) 1.0302(5) .039(2) Uani ? ?
N13 .7459(3) 1.0425(3) 1.0643(4) .0343(17) Uani ? ?
C131 .7459(4) 1.0007(5) 1.1534(5) .052(3) Uani ? ?
C132 .7448(4) .8804(5) 1.1069(6) .056(3) Uani ? ?
C133 .7400(5) .8463(6) 1.2062(6) .071(3) Uani ? ?
C134 .7437(4) .7319(5) 1.1689(6) .048(3) Uani ? ?
C135 .7471(5) .6406(6) 1.1365(6) .058(3) Uani ? ?
C14 .6592(4) .9750(4) .9498(5) .036(2) Uani ? ?
N15 .6617(3) 1.0635(3) .9127(4) .0313(16) Uani ? ?
C151 .5691(4) 1.0417(5) .8272(5) .040(2) Uani ? ?
C152 .5373(4) .9382(5) .6941(5) .051(2) Uani ? ?
C153 .4372(4) .9107(6) .6129(6) .064(3) Uani ? ?
C154 .4268(5) 1.0102(7) .6069(6) .065(3) Uani ? ?
C155 .4166(6) 1.0873(7) .5993(7) .093(4) Uani ? ?
C16 .7422(4) 1.0858(4) .8697(5) .036(2) Uani ? ?
N21 .8376(3) .6458(4) .5160(4) .0339(17) Uani ? ?
C211 .9324(4) .7209(5) .5302(5) .044(2) Uani ? ?
C212 .9714(4) .6587(5) .4304(6) .054(3) Uani ? ?
C213 1.0715(4) .7390(6) .4560(6) .060(3) Uani ? ?
C214 1.0791(5) .8477(7) .4610(7) .070(3) Uani ? ?
C215 1.0846(6) .9343(7) .4632(9) .097(4) Uani ? ?
C22 .8356(4) .5525(5) .5449(5) .042(2) Uani ? ?
N23 .7460(3) .5281(4) .5707(4) .0386(18) Uani ? ?
C231 .7310(5) .4545(6) .6290(6) .067(3) Uani ? ?
C232 .8000(6) .5028(6) .7510(7) .088(4) Uani ? ?
C233 .7685(6) .4269(7) .8094(7) .078(4) Uani ? ?
C234 .7572(5) .3053(7) .7335(6) .056(3) Uani ? ?
C235 .7478(5) .2067(7) .6705(7) .067(3) Uani ? ?
C24 .6635(4) .4721(5) .4519(5) .040(2) Uani ? ?
N25 .6744(3) .5685(4) .4276(4) .0336(17) Uani ? ?
C251 .5864(4) .5576(5) .3440(5) .044(2) Uani ? ?
C252 .5524(4) .4587(5) .2081(5) .051(2) Uani ? ?
C253 .4572(4) .4460(6) .1303(6) .059(3) Uani ? ?
C254 .4604(4) .5545(6) .1323(6) .064(3) Uani ? ?
C255 .4606(6) .6383(7) .1331(8) .093(4) Uani ? ?
C26 .7600(4) .5950(5) .3940(5) .037(2) Uani ? ?
H111a .96745 1.25360 1.06899 .05300 Uiso ? ?
H111b .90809 1.28290 .98214 .05300 Uiso ? ?
H112a .89612 1.11531 .80303 .07300 Uiso ? ?
H112b .95140 1.08113 .88793 .07300 Uiso ? ?
H113a 1.05851 1.18032 .82206 .07900 Uiso ? ?
H113b 1.09057 1.25177 .96744 .07900 Uiso ? ?
H115 1.03028 1.47944 .87732 .10400 Uiso ? ?
H12a .82933 .99081 .96443 .04700 Uiso ? ?
H12b .89009 1.09519 1.10095 .04700 Uiso ? ?
H131a .69082 1.00439 1.18026 .07100 Uiso ? ?
H131b .80217 1.05791 1.23219 .07100 Uiso ? ?
H132a .80181 .87736 1.08761 .06800 Uiso ? ?
H132b .69062 .82361 1.02855 .06800 Uiso ? ?
H133a .67981 .84320 1.22161 .09000 Uiso ? ?
H133b .79068 .90554 1.28656 .09000 Uiso ? ?
H135 .74914 .56291 1.10717 .08400 Uiso ? ?
H14a .60202 .95070 .96666 .04400 Uiso ? ?
H14b .66207 .90678 .88677 .04400 Uiso ? ?
H151a .57650 1.11320 .82420 .04700 Uiso ? ?
H151b .52040 1.02981 .86144 .04700 Uiso ? ?
H152a .53998 .87017 .69885 .06500 Uiso ? ?
H152b .58329 .95528 .65593 .06500 Uiso ? ?
H153a .39100 .88396 .64652 .08500 Uiso ? ?
H153b .41868 .84649 .52818 .08500 Uiso ? ?
H155 .40770 1.15085 .58956 .13500 Uiso ? ?
H16a .74194 1.01182 .80559 .04700 Uiso ? ?
H16b .74012 1.13214 .83140 .04700 Uiso ? ?
H211a .97938 .75197 .61257 .05600 Uiso ? ?
H211b .92896 .78999 .52817 .05600 Uiso ? ?
H212a .92794 .63520 .34896 .06700 Uiso ? ?
H212b .97023 .58769 .42810 .06700 Uiso ? ?
H213a 1.09586 .69791 .39217 .07500 Uiso ? ?
H213b 1.11599 .75832 .53536 .07500 Uiso ? ?
H215 1.09123 1.00792 .46471 .14200 Uiso ? ?
H22a .89131 .57932 .61638 .05300 Uiso ? ?
H22b .83431 .48393 .47532 .05300 Uiso ? ?
H231a .72657 .37921 .57452 .08500 Uiso ? ?
H231b .66856 .44556 .63968 .08500 Uiso ? ?
H232a .81306 .58532 .80830 .11300 Uiso ? ?
H232b .86272 .50429 .74514 .11300 Uiso ? ?
H233a .70751 .42774 .81892 .10000 Uiso ? ?
H233b .81318 .46200 .89537 .10000 Uiso ? ?
H235 .74081 .12641 .61711 .09700 Uiso ? ?
H24a .60294 .44355 .46014 .05300 Uiso ? ?
H24b .66686 .40515 .38440 .05300 Uiso ? ?
H251a .59915 .63230 .34739 .05400 Uiso ? ?
H251b .53623 .54577 .37604 .05400 Uiso ? ?
H252a .54754 .38766 .20554 .06500 Uiso ? ?
H252b .59968 .47732 .17263 .06500 Uiso ? ?
H253a .40800 .42266 .16190 .07400 Uiso ? ?
H253b .43592 .38286 .04374 .07400 Uiso ? ?
H26a .76406 .64932 .36516 .04100 Uiso ? ?
H26b .76043 .52460 .32828 .04100 Uiso ? ?
H255 .46000 .70732 .13016 .12700 Uiso ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 72 .002 .002 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
O ? 0 0 .008 .006 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
N ? 0 12 .004 .003 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
Cr ? 0 4 .284 .624 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
Cl ? 0 12 .132 .159 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
H ? 0 108 0 0 Int_Tables_Vol_IV_Tables_2.2B_and_2.3.1
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
7 4 4
-7 -4 -4
-7 7 7
7 -7 -7
9 -6 7
-9 6 -7
-9 -7 7
9 7 -7
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
Cl21 Cr2 Cl22 98.69(8) . . . ?
Cl21 Cr2 Cl23 100.07(7) . . . ?
Cl21 Cr2 N21 157.62(11) . . . ?
Cl21 Cr2 N23 95.66(16) . . . ?
Cl21 Cr2 N25 95.76(14) . . . ?
Cl22 Cr2 Cl23 98.39(7) . . . ?
Cl22 Cr2 N21 95.12(17) . . . ?
Cl22 Cr2 N23 155.97(15) . . . ?
Cl22 Cr2 N25 93.82(17) . . . ?
Cl23 Cr2 N21 95.20(12) . . . ?
Cl23 Cr2 N23 97.94(13) . . . ?
Cl23 Cr2 N25 158.25(16) . . . ?
N21 Cr2 N23 65.9(2) . . . ?
N21 Cr2 N25 65.70(16) . . . ?
N23 Cr2 N25 65.5(2) . . . ?
Cr2 N21 C211 127.1(3) . . . ?
Cr2 N21 C22 92.8(4) . . . ?
Cr2 N21 C26 92.7(3) . . . ?
C211 N21 C22 116.2(5) . . . ?
C211 N21 C26 114.7(5) . . . ?
C22 N21 C26 109.5(4) . . . ?
N21 C211 C212 114.5(4) . . . ?
N21 C211 H211a 110.1(6) . . . ?
N21 C211 H211b 109.7(6) . . . ?
C212 C211 H211a 108.3(6) . . . ?
C212 C211 H211b 108.4(7) . . . ?
H211a C211 H211b 105.5(4) . . . ?
C211 C212 C213 111.4(4) . . . ?
C211 C212 H212a 108.3(6) . . . ?
C211 C212 H212b 108.4(7) . . . ?
C213 C212 H212a 109.8(7) . . . ?
C213 C212 H212b 111.9(7) . . . ?
H212a C212 H212b 107.0(5) . . . ?
C212 C213 C214 115.2(7) . . . ?
C212 C213 H213a 110.6(5) . . . ?
C212 C213 H213b 109.6(8) . . . ?
C214 C213 H213a 107.6(8) . . . ?
C214 C213 H213b 108.2(5) . . . ?
H213a C213 H213b 105.1(8) . . . ?
C213 C214 C215 179.0(8) . . . ?
C214 C215 H215 178.2(12) . . . ?
N21 C22 N23 102.1(5) . . . ?
N21 C22 H22a 111.6(4) . . . ?
N21 C22 H22b 111.7(6) . . . ?
N23 C22 H22a 112.2(6) . . . ?
N23 C22 H22b 112.1(4) . . . ?
H22a C22 H22b 107.1(7) . . . ?
Cr2 N23 C22 91.4(4) . . . ?
Cr2 N23 C231 135.3(4) . . . ?
Cr2 N23 C24 91.6(4) . . . ?
C22 N23 C231 116.6(6) . . . ?
C22 N23 C24 108.7(5) . . . ?
C231 N23 C24 109.3(4) . . . ?
N23 C231 C232 116.1(6) . . . ?
N23 C231 H231a 110.0(7) . . . ?
N23 C231 H231b 107.0(8) . . . ?
C232 C231 H231a 109.8(9) . . . ?
C232 C231 H231b 105.9(7) . . . ?
H231a C231 H231b 107.4(6) . . . ?
C231 C232 C233 111.0(6) . . . ?
C231 C232 H232a 112.7(9) . . . ?
C231 C232 H232b 110.1(8) . . . ?
C233 C232 H232a 110.6(8) . . . ?
C233 C232 H232b 107.7(9) . . . ?
H232a C232 H232b 104.3(7) . . . ?
C232 C233 C234 113.0(7) . . . ?
C232 C233 H233a 108.4(9) . . . ?
C232 C233 H233b 111.8(6) . . . ?
C234 C233 H233a 109.4(6) . . . ?
C234 C233 H233b 109.4(9) . . . ?
H233a C233 H233b 104.4(8) . . . ?
C233 C234 C235 179.1(10) . . . ?
C234 C235 H235 178.3(11) . . . ?
N23 C24 N25 102.1(4) . . . ?
N23 C24 H24a 112.3(6) . . . ?
N23 C24 H24b 111.7(6) . . . ?
N25 C24 H24a 112.4(6) . . . ?
N25 C24 H24b 111.5(6) . . . ?
H24a C24 H24b 106.8(4) . . . ?
Cr2 N25 C24 93.0(3) . . . ?
Cr2 N25 C251 127.0(4) . . . ?
Cr2 N25 C26 92.4(2) . . . ?
C24 N25 C251 115.5(4) . . . ?
C24 N25 C26 110.2(5) . . . ?
C251 N25 C26 115.1(5) . . . ?
N25 C251 C252 113.9(5) . . . ?
N25 C251 H251a 108.0(4) . . . ?
N25 C251 H251b 109.2(6) . . . ?
C252 C251 H251a 109.3(6) . . . ?
C252 C251 H251b 109.3(4) . . . ?
H251a C251 H251b 106.8(6) . . . ?
C251 C252 C253 110.9(6) . . . ?
C251 C252 H252a 109.3(7) . . . ?
C251 C252 H252b 108.8(4) . . . ?
C253 C252 H252a 111.3(5) . . . ?
C253 C252 H252b 108.2(7) . . . ?
H252a C252 H252b 108.2(7) . . . ?
C252 C253 C254 113.6(5) . . . ?
C252 C253 H253a 109.2(7) . . . ?
C252 C253 H253b 110.6(7) . . . ?
C254 C253 H253a 108.6(7) . . . ?
C254 C253 H253b 108.8(8) . . . ?
H253a C253 H253b 105.8(5) . . . ?
C253 C254 C255 178.3(7) . . . ?
C254 C255 H255 177.8(10) . . . ?
N21 C26 N25 100.6(5) . . . ?
N21 C26 H26a 112.6(4) . . . ?
N21 C26 H26b 112.2(6) . . . ?
N25 C26 H26a 112.4(6) . . . ?
N25 C26 H26b 111.7(4) . . . ?
H26a C26 H26b 107.3(6) . . . ?
Cl11 Cr1 Cl12 98.75(8) . . . ?
Cl11 Cr1 Cl13 100.66(7) . . . ?
Cl11 Cr1 N11 156.72(11) . . . ?
Cl11 Cr1 N13 95.22(15) . . . ?
Cl11 Cr1 N15 94.65(14) . . . ?
Cl12 Cr1 Cl13 98.10(8) . . . ?
Cl12 Cr1 N11 96.25(17) . . . ?
Cl12 Cr1 N13 158.08(15) . . . ?
Cl12 Cr1 N15 96.33(17) . . . ?
Cl13 Cr1 N11 94.70(12) . . . ?
Cl13 Cr1 N13 95.79(13) . . . ?
Cl13 Cr1 N15 157.05(16) . . . ?
N11 Cr1 N13 65.7(2) . . . ?
N11 Cr1 N15 65.98(16) . . . ?
N13 Cr1 N15 65.64(19) . . . ?
Cr1 N11 C111 127.7(3) . . . ?
Cr1 N11 C12 93.3(4) . . . ?
Cr1 N11 C16 92.1(3) . . . ?
C111 N11 C12 115.8(5) . . . ?
C111 N11 C16 114.1(5) . . . ?
C12 N11 C16 110.3(4) . . . ?
N11 C111 C112 113.5(4) . . . ?
N11 C111 H111a 110.5(6) . . . ?
N11 C111 H111b 109.5(5) . . . ?
C112 C111 H111a 108.0(6) . . . ?
C112 C111 H111b 109.1(7) . . . ?
H111a C111 H111b 106.0(4) . . . ?
C111 C112 C113 111.1(4) . . . ?
C111 C112 H112a 108.2(6) . . . ?
C111 C112 H112b 110.0(7) . . . ?
C113 C112 H112a 108.8(7) . . . ?
C113 C112 H112b 112.2(7) . . . ?
H112a C112 H112b 106.3(5) . . . ?
C112 C113 C114 113.5(6) . . . ?
C112 C113 H113a 110.6(5) . . . ?
C112 C113 H113b 108.5(8) . . . ?
C114 C113 H113a 108.4(8) . . . ?
C114 C113 H113b 109.2(5) . . . ?
H113a C113 H113b 106.4(7) . . . ?
C113 C114 C115 179.3(6) . . . ?
C114 C115 H115 178.9(10) . . . ?
N11 C12 N13 100.2(5) . . . ?
N11 C12 H12a 112.2(6) . . . ?
N11 C12 H12b 112.4(5) . . . ?
N13 C12 H12a 111.5(4) . . . ?
N13 C12 H12b 111.6(6) . . . ?
H12a C12 H12b 108.8(7) . . . ?
Cr1 N13 C12 92.7(4) . . . ?
Cr1 N13 C131 125.9(3) . . . ?
Cr1 N13 C14 92.9(4) . . . ?
C12 N13 C131 116.6(5) . . . ?
C12 N13 C14 109.6(4) . . . ?
C131 N13 C14 115.0(4) . . . ?
N13 C131 C132 115.8(5) . . . ?
N13 C131 H131a 109.2(7) . . . ?
N13 C131 H131b 109.0(6) . . . ?
C132 C131 H131a 109.4(6) . . . ?
C132 C131 H131b 109.2(7) . . . ?
H131a C131 H131b 103.5(6) . . . ?
C131 C132 C133 110.1(6) . . . ?
C131 C132 H132a 110.5(6) . . . ?
C131 C132 H132b 110.1(7) . . . ?
C133 C132 H132a 109.6(7) . . . ?
C133 C132 H132b 110.4(6) . . . ?
H132a C132 H132b 106.0(6) . . . ?
C132 C133 C134 112.8(6) . . . ?
C132 C133 H133a 110.2(8) . . . ?
C132 C133 H133b 111.2(7) . . . ?
C134 C133 H133a 107.7(7) . . . ?
C134 C133 H133b 109.5(8) . . . ?
H133a C133 H133b 105.2(7) . . . ?
C133 C134 C135 178.3(9) . . . ?
C134 C135 H135 178.7(8) . . . ?
N13 C14 N15 101.0(4) . . . ?
N13 C14 H14a 112.0(5) . . . ?
N13 C14 H14b 112.1(6) . . . ?
N15 C14 H14a 111.4(6) . . . ?
N15 C14 H14b 112.0(6) . . . ?
H14a C14 H14b 108.3(5) . . . ?
Cr1 N15 C14 92.7(3) . . . ?
Cr1 N15 C151 128.5(4) . . . ?
Cr1 N15 C16 92.2(2) . . . ?
C14 N15 C151 115.7(4) . . . ?
C14 N15 C16 110.0(5) . . . ?
C151 N15 C16 114.1(5) . . . ?
N15 C151 C152 113.4(5) . . . ?
N15 C151 H151a 107.8(4) . . . ?
N15 C151 H151b 109.8(6) . . . ?
C152 C151 H151a 109.0(6) . . . ?
C152 C151 H151b 110.1(4) . . . ?
H151a C151 H151b 106.5(6) . . . ?
C151 C152 C153 111.7(6) . . . ?
C151 C152 H152a 108.5(6) . . . ?
C151 C152 H152b 109.6(5) . . . ?
C153 C152 H152a 111.4(5) . . . ?
C153 C152 H152b 110.0(7) . . . ?
H152a C152 H152b 105.4(7) . . . ?
C152 C153 C154 114.3(5) . . . ?
C152 C153 H153a 108.8(7) . . . ?
C152 C153 H153b 110.9(7) . . . ?
C154 C153 H153a 108.0(7) . . . ?
C154 C153 H153b 108.3(7) . . . ?
H153a C153 H153b 106.2(5) . . . ?
C153 C154 C155 178.3(6) . . . ?
C154 C155 H155 177.9(9) . . . ?
N11 C16 N15 100.9(4) . . . ?
N11 C16 H16a 112.0(6) . . . ?
N11 C16 H16b 113.9(4) . . . ?
N15 C16 H16a 111.6(4) . . . ?
N15 C16 H16b 112.7(6) . . . ?
H16a C16 H16b 105.8(5) . . . ?
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
Cr2 Cl21 2.286(2) . . ?
Cr2 Cl22 2.277(2) . . ?
Cr2 Cl23 2.2900(16) . . ?
Cr2 N21 2.094(5) . . ?
Cr2 N23 2.130(5) . . ?
Cr2 N25 2.106(3) . . ?
N21 C211 1.479(7) . . ?
N21 C22 1.477(9) . . ?
N21 C26 1.482(6) . . ?
C211 C212 1.530(9) . . ?
C211 H211a .972(5) . . ?
C211 H211b .978(7) . . ?
C212 C213 1.520(9) . . ?
C212 H212a .970(7) . . ?
C212 H212b .961(8) . . ?
C213 C214 1.441(14) . . ?
C213 H213a .978(8) . . ?
C213 H213b .976(7) . . ?
C214 C215 1.160(15) . . ?
C215 H215 .983(11) . . ?
C22 N23 1.477(8) . . ?
C22 H22a .965(6) . . ?
C22 H22b .962(6) . . ?
N23 C231 1.492(11) . . ?
N23 C24 1.481(6) . . ?
C231 C232 1.430(10) . . ?
C231 H231a .935(7) . . ?
C231 H231b .989(8) . . ?
C232 C233 1.559(15) . . ?
C232 H232a .978(8) . . ?
C232 H232b .987(10) . . ?
C233 C234 1.458(12) . . ?
C233 H233a .982(9) . . ?
C233 H233b .982(7) . . ?
C234 C235 1.185(11) . . ?
C235 H235 .972(8) . . ?
C24 N25 1.466(9) . . ?
C24 H24a .963(6) . . ?
C24 H24b .969(6) . . ?
N25 C251 1.479(8) . . ?
N25 C26 1.478(8) . . ?
C251 C252 1.519(7) . . ?
C251 H251a .974(7) . . ?
C251 H251b .957(7) . . ?
C252 C253 1.523(10) . . ?
C252 H252a .946(8) . . ?
C252 H252b .969(7) . . ?
C253 C254 1.470(13) . . ?
C253 H253a .976(8) . . ?
C253 H253b .969(6) . . ?
C254 C255 1.150(15) . . ?
C255 H255 .970(11) . . ?
C26 H26a .959(7) . . ?
C26 H26b .967(5) . . ?
Cr1 Cl11 2.293(2) . . ?
Cr1 Cl12 2.267(3) . . ?
Cr1 Cl13 2.2919(16) . . ?
Cr1 N11 2.094(5) . . ?
Cr1 N13 2.101(5) . . ?
Cr1 N15 2.099(3) . . ?
N11 C111 1.482(8) . . ?
N11 C12 1.478(9) . . ?
N11 C16 1.486(6) . . ?
C111 C112 1.527(9) . . ?
C111 H111a .967(5) . . ?
C111 H111b .976(7) . . ?
C112 C113 1.519(10) . . ?
C112 H112a .989(6) . . ?
C112 H112b .952(8) . . ?
C113 C114 1.470(13) . . ?
C113 H113a .970(7) . . ?
C113 H113b .968(7) . . ?
C114 C115 1.161(14) . . ?
C115 H115 .986(10) . . ?
C12 N13 1.487(8) . . ?
C12 H12a .950(5) . . ?
C12 H12b .956(5) . . ?
N13 C131 1.478(10) . . ?
N13 C14 1.469(6) . . ?
C131 C132 1.489(10) . . ?
C131 H131a .987(7) . . ?
C131 H131b .989(5) . . ?
C132 C133 1.534(13) . . ?
C132 H132a .971(8) . . ?
C132 H132b .971(5) . . ?
C133 C134 1.455(11) . . ?
C133 H133a .986(9) . . ?
C133 H133b .967(5) . . ?
C134 C135 1.159(11) . . ?
C135 H135 .979(8) . . ?
C14 N15 1.480(9) . . ?
C14 H14a .963(6) . . ?
C14 H14b .951(5) . . ?
N15 C151 1.482(7) . . ?
N15 C16 1.473(8) . . ?
C151 C152 1.521(7) . . ?
C151 H151a .979(7) . . ?
C151 H151b .957(6) . . ?
C152 C153 1.525(9) . . ?
C152 H152a .975(8) . . ?
C152 H152b .975(7) . . ?
C153 C154 1.454(13) . . ?
C153 H153a .975(8) . . ?
C153 H153b .965(6) . . ?
C154 C155 1.155(15) . . ?
C155 H155 .976(11) . . ?
C16 H16a .986(5) . . ?
C16 H16b .959(7) . . ?
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
Cr1 C111 3.221(7) . . ?
Cr1 C12 2.632(7) . . ?
Cr1 C131 3.200(8) . . ?
Cr1 C14 2.624(5) . . ?
Cr1 C151 3.236(5) . . ?
Cr1 C16 2.611(5) . . ?
Cr1 H111b 3.3348(13) . . ?
Cr1 H12b 3.0442(13) . . ?
Cr1 H131a 3.3383(17) . . ?
Cr1 H131b 3.3572(16) . . ?
Cr1 H14a 3.0406(16) . . ?
Cr1 H151a 3.3452(14) . . ?
Cr1 H16b 3.0485(16) . . ?
Cr2 C211 3.211(7) . . ?
Cr2 C22 2.621(7) . . ?
Cr2 C231 3.359(9) . . ?
Cr2 C24 2.628(5) . . ?
Cr2 C251 3.221(5) . . ?
Cr2 C26 2.622(6) . . ?
Cr2 H211b 3.3356(13) . . ?
Cr2 H22a 3.0487(14) . . ?
Cr2 H24a 3.0646(15) . . ?
Cr2 H251a 3.3381(15) . . ?
Cr2 H26a 3.0415(16) . . ?
Cl11 N13 3.248(5) . . ?
Cl11 N15 3.232(5) . . ?
Cl11 H24b 2.7944(17) . 1_566 ?
Cl12 N11 3.249(5) . . ?
Cl12 N15 3.255(5) . . ?
Cl12 H135 2.683(2) . 1_565 ?
Cl13 N11 3.228(4) . . ?
Cl13 N13 3.262(4) . . ?
Cl21 N23 3.275(6) . . ?
Cl21 N25 3.260(5) . . ?
Cl22 N21 3.229(6) . . ?
Cl22 N25 3.203(5) . . ?
Cl23 N21 3.240(4) . . ?
Cl23 N23 3.336(4) . . ?
N11 C112 2.516(9) . . ?
N11 N13 2.275(8) . . ?
N11 C131 3.636(10) . . ?
N11 C14 2.768(7) . . ?
N11 N15 2.283(6) . . ?
N11 C151 3.639(7) . . ?
N11 H111a 2.033(4) . . ?
N11 H111b 2.029(5) . . ?
N11 H112a 2.717(5) . . ?
N11 H112b 2.684(5) . . ?
N11 H12a 2.037(5) . . ?
N11 H12b 2.043(5) . . ?
N11 H14b 3.074(4) . . ?
N11 H16a 2.068(3) . . ?
N11 H16b 2.070(5) . . ?
C111 C113 2.512(10) . . ?
C111 C114 2.963(11) . . ?
C111 C12 2.507(10) . . ?
C111 N13 3.644(9) . . ?
C111 N15 3.633(7) . . ?
C111 C16 2.491(6) . . ?
C111 H112a 2.062(6) . . ?
C111 H112b 2.057(6) . . ?
C111 H12b 2.638(8) . . ?
C111 H16b 2.623(5) . . ?
C112 C114 2.500(12) . . ?
C112 H111a 2.045(6) . . ?
C112 H111b 2.063(7) . . ?
C112 H113a 2.070(7) . . ?
C112 H113b 2.044(5) . . ?
C113 C115 2.631(13) . . ?
C113 H111a 2.656(8) . . ?
C113 H111b 2.684(8) . . ?
C113 H112a 2.062(5) . . ?
C113 H112b 2.075(8) . . ?
C114 H111b 2.609(8) . . ?
C114 H113a 2.000(9) . . ?
C114 H113b 2.008(10) . . ?
C114 H115 2.147(10) . . ?
C12 C131 2.523(10) . . ?
C12 C14 2.417(7) . . ?
C12 N15 2.783(8) . . ?
C12 C16 2.433(9) . . ?
C12 H111a 2.662(6) . . ?
C12 H14b 2.559(4) . . ?
C12 H16a 2.597(6) . . ?
N13 C132 2.513(10) . . ?
N13 N15 2.276(7) . . ?
N13 C151 3.640(8) . . ?
N13 C16 2.777(9) . . ?
N13 H12a 2.037(5) . . ?
N13 H12b 2.043(5) . . ?
N13 H131a 2.029(5) . . ?
N13 H131b 2.029(5) . . ?
N13 H132a 2.748(6) . . ?
N13 H132b 2.701(5) . . ?
N13 H14a 2.036(4) . . ?
N13 H14b 2.028(3) . . ?
N13 H16a 3.108(5) . . ?
C131 C133 2.479(12) . . ?
C131 C14 2.486(9) . . ?
C131 N15 3.622(10) . . ?
C131 H12b 2.636(7) . . ?
C131 H132a 2.043(7) . . ?
C131 H132b 2.039(5) . . ?
C131 H133b 2.648(8) . . ?
C131 H14a 2.593(6) . . ?
C132 C134 2.489(12) . . ?
C132 H131a 2.042(8) . . ?
C132 H131b 2.042(6) . . ?
C132 H133a 2.090(8) . . ?
C132 H133b 2.088(8) . . ?
C133 C135 2.614(12) . . ?
C133 H131a 2.616(10) . . ?
C133 H131b 2.657(8) . . ?
C133 H132a 2.072(9) . . ?
C133 H132b 2.082(8) . . ?
C134 H132a 2.666(8) . . ?
C134 H133a 1.991(8) . . ?
C134 H133b 1.998(6) . . ?
C134 H135 2.138(8) . . ?
C14 C151 2.508(10) . . ?
C14 C16 2.420(9) . . ?
C14 H12a 2.554(6) . . ?
C14 H131a 2.693(6) . . ?
C14 H151b 2.667(7) . . ?
C14 H16a 2.581(7) . . ?
N15 C152 2.510(6) . . ?
N15 H12a 3.081(5) . . ?
N15 H14a 2.039(5) . . ?
N15 H14b 2.037(5) . . ?
N15 H151a 2.011(5) . . ?
N15 H151b 2.019(4) . . ?
N15 H152a 2.640(3) . . ?
N15 H152b 2.743(4) . . ?
N15 H16a 2.052(5) . . ?
N15 H16b 2.045(5) . . ?
C151 C153 2.522(7) . . ?
C151 C154 2.975(10) . . ?
C151 C16 2.480(8) . . ?
C151 H14a 2.625(8) . . ?
C151 H152a 2.051(5) . . ?
C151 H152b 2.064(6) . . ?
C151 H16b 2.594(6) . . ?
C152 C154 2.502(12) . . ?
C152 C16 2.997(7) . . ?
C152 H151a 2.059(6) . . ?
C152 H151b 2.057(6) . . ?
C152 H153a 2.058(6) . . ?
C152 H153b 2.075(5) . . ?
C153 C155 2.609(14) . . ?
C153 H151b 2.651(6) . . ?
C153 H152a 2.088(8) . . ?
C153 H152b 2.071(7) . . ?
C154 H151a 2.699(6) . . ?
C154 H153a 1.986(10) . . ?
C154 H153b 1.981(9) . . ?
C154 H155 2.131(10) . . ?
C16 H112a 2.680(6) . . ?
C16 H12a 2.581(7) . . ?
C16 H14b 2.571(6) . . ?
C16 H151a 2.686(6) . . ?
N21 C212 2.531(9) . . ?
N21 N23 2.298(8) . . ?
N21 C24 2.768(7) . . ?
N21 N25 2.278(6) . . ?
N21 C251 3.634(7) . . ?
N21 H211a 2.031(4) . . ?
N21 H211b 2.030(5) . . ?
N21 H212a 2.742(5) . . ?
N21 H212b 2.673(5) . . ?
N21 H22a 2.040(6) . . ?
N21 H22b 2.040(5) . . ?
N21 H24b 3.082(4) . . ?
N21 H26a 2.052(5) . . ?
N21 H26b 2.053(3) . . ?
C211 C213 2.519(10) . . ?
C211 C22 2.510(10) . . ?
C211 N23 3.657(8) . . ?
C211 N25 3.631(7) . . ?
C211 C26 2.493(6) . . ?
C211 H212a 2.052(6) . . ?
C211 H212b 2.047(6) . . ?
C211 H22a 2.624(8) . . ?
C211 H26a 2.613(5) . . ?
C212 C214 2.500(12) . . ?
C212 H211a 2.054(7) . . ?
C212 H211b 2.060(7) . . ?
C212 H213a 2.076(7) . . ?
C212 H213b 2.065(5) . . ?
C213 C215 2.601(15) . . ?
C213 H211a 2.645(8) . . ?
C213 H212a 2.061(6) . . ?
C213 H212b 2.079(8) . . ?
C214 H211b 2.682(9) . . ?
C214 H213a 1.971(9) . . ?
C214 H213b 1.977(11) . . ?
C214 H215 2.143(11) . . ?
C22 C231 2.526(11) . . ?
C22 C24 2.404(8) . . ?
C22 N25 2.761(8) . . ?
C22 C26 2.416(10) . . ?
C22 H211a 2.676(6) . . ?
C22 H24b 2.559(5) . . ?
C22 H26b 2.574(7) . . ?
N23 C232 2.480(11) . . ?
N23 N25 2.292(8) . . ?
N23 C251 3.647(9) . . ?
N23 C26 2.797(9) . . ?
N23 H22a 2.048(5) . . ?
N23 H22b 2.044(5) . . ?
N23 H231a 2.014(6) . . ?
N23 H231b 2.017(6) . . ?
N23 H232a 2.653(5) . . ?
N23 H232b 2.765(6) . . ?
N23 H24a 2.051(4) . . ?
N23 H24b 2.048(4) . . ?
N23 H26b 3.110(6) . . ?
C231 C233 2.465(13) . . ?
C231 C234 2.960(14) . . ?
C231 C24 2.425(11) . . ?
C231 N25 3.623(11) . . ?
C231 H232a 2.020(5) . . ?
C231 H232b 1.997(7) . . ?
C231 H233a 2.673(9) . . ?
C231 H24a 2.535(8) . . ?
C232 C234 2.517(14) . . ?
C232 H231a 1.956(6) . . ?
C232 H231b 1.949(8) . . ?
C232 H233a 2.088(10) . . ?
C232 H233b 2.129(10) . . ?
C233 C235 2.643(12) . . ?
C233 H231a 2.651(9) . . ?
C233 H231b 2.545(10) . . ?
C233 H232a 2.112(10) . . ?
C233 H232b 2.084(10) . . ?
C234 H231a 2.647(10) . . ?
C234 H233a 2.010(8) . . ?
C234 H233b 2.010(6) . . ?
C234 H235 2.156(8) . . ?
C24 C251 2.490(11) . . ?
C24 C26 2.414(10) . . ?
C24 H22b 2.562(6) . . ?
C24 H231a 2.611(7) . . ?
C24 H231b 2.555(7) . . ?
C24 H251b 2.651(7) . . ?
C24 H26b 2.571(7) . . ?
N25 C252 2.513(6) . . ?
N25 H22b 3.074(5) . . ?
N25 H24a 2.038(5) . . ?
N25 H24b 2.032(5) . . ?
N25 H251a 2.007(6) . . ?
N25 H251b 2.008(5) . . ?
N25 H252a 2.656(3) . . ?
N25 H252b 2.751(4) . . ?
N25 H26a 2.047(5) . . ?
N25 H26b 2.044(5) . . ?
C251 C253 2.506(7) . . ?
C251 C254 2.967(11) . . ?
C251 C26 2.495(8) . . ?
C251 H24a 2.606(8) . . ?
C251 H252a 2.038(5) . . ?
C251 H252b 2.048(6) . . ?
C251 H26a 2.612(6) . . ?
C252 C254 2.505(12) . . ?
C252 H251a 2.058(5) . . ?
C252 H251b 2.046(6) . . ?
C252 H253a 2.061(6) . . ?
C252 H253b 2.073(6) . . ?
C253 C255 2.619(14) . . ?
C253 H251b 2.636(6) . . ?
C253 H252a 2.064(8) . . ?
C253 H252b 2.045(7) . . ?
C254 H251a 2.665(7) . . ?
C254 H253a 2.007(10) . . ?
C254 H253b 2.005(8) . . ?
C254 H255 2.119(10) . . ?
C26 H22b 2.566(7) . . ?
C26 H24b 2.564(7) . . ?
C26 H251a 2.686(6) . . ?
H111a H111b 1.5524(4) . . ?
H111a H112b 2.3806(8) . . ?
H111b H112a 2.3546(8) . . ?
H112a H112b 1.5524(4) . . ?
H112a H113a 2.3626(8) . . ?
H112b H113a 2.3821(6) . . ?
H112b H113b 2.3567(9) . . ?
H113a H113b 1.5511(6) . . ?
H12a H12b 1.5506(5) . . ?
H12a H14b 2.3307(8) . . ?
H12a H16a 2.3704(7) . . ?
H131a H131b 1.5515(5) . . ?
H131a H132b 2.3890(9) . . ?
H131b H132a 2.3555(9) . . ?
H132a H132b 1.5513(5) . . ?
H132b H133a 2.3917(10) . . ?
H133a H133b 1.5511(5) . . ?
H14a H14b 1.5515(4) . . ?
H14b H16a 2.3560(6) . . ?
H151a H151b 1.5513(5) . . ?
H151a H152b 2.3354(7) . . ?
H152a H152b 1.5515(5) . . ?
H152a H153a 2.3581(7) . . ?
H152b H153b 2.3629(7) . . ?
H153a H153b 1.5515(5) . . ?
H16a H16b 1.5515(8) . . ?
H211a H211b 1.5524(4) . . ?
H211a H212b 2.3843(8) . . ?
H211b H212a 2.3339(7) . . ?
H212a H212b 1.5522(4) . . ?
H212a H213a 2.3789(8) . . ?
H212b H213a 2.3872(6) . . ?
H212b H213b 2.3726(8) . . ?
H213a H213b 1.5513(6) . . ?
H22a H22b 1.5508(5) . . ?
H22a H232b 2.3367(7) . . ?
H22b H24b 2.3390(8) . . ?
H22b H26b 2.3487(7) . . ?
H231a H231b 1.5514(4) . . ?
H231a H232b 2.2566(6) . . ?
H231b H232a 2.3439(6) . . ?
H231b H233a 2.3711(9) . . ?
H231b H24a 2.2885(8) . . ?
H232a H232b 1.5514(4) . . ?
H232a H233b 2.3976(9) . . ?
H233a H233b 1.5515(5) . . ?
H24a H24b 1.5514(4) . . ?
H24b H26b 2.3426(7) . . ?
H251a H251b 1.5513(5) . . ?
H251a H252b 2.3137(7) . . ?
H251b H252a 2.3857(7) . . ?
H252a H252b 1.5516(5) . . ?
H252a H253a 2.3551(7) . . ?
H252a H253b 2.3720(7) . . ?
H252b H253b 2.3551(7) . . ?
H253a H253b 1.5515(5) . . ?
H26a H26b 1.5513(8) . . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
? 2.6841
