#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/43/2224309.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224309
loop_
_publ_author_name
'Peitz, Stephan'
'Peulecke, Normen'
'Müller, Bernd H.'
'Spannenberg, Anke'
'Rosenthal, Uwe'
_publ_section_title
;Bis[N,N'-bis(2,6-diisopropylphenyl)ethane-1,2-diimine]-1κ²N,N';2κ²N,N'-tri-μ-trichlorido-1:2κ⁶Cl:Cl-chlorido-1κCl-tetrahydrofuran-2κO-dichromium(II)
 dichloromethane 4.5-solvate
;
_journal_coeditor_code           IM2155
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1574
_journal_paper_doi               10.1107/S1600536809047266
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cr2 Cl4 (C26 H36 N2)2 (C4 H8 O)], 4.5C H2 Cl2'
_chemical_formula_moiety         'C56 H80 Cl4 Cr2 N4 O, 4.5(C H2 Cl2)'
_chemical_formula_sum            'C98.5 H89 Cr2 N4 O'
_chemical_formula_weight         1453.21
_chemical_name_systematic
;
Bis[N,N'-bis(2,6-diisopropylphenyl)ethane-1,2-diimine]-
1κ²N,N';2κ²N,N'-tri-μ-trichlorido-
1:2κ⁶Cl:Cl-
chlorido-1κCl-tetrahydrofuran-2κO-dichromium(II)
dichloromethane 4.5-solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.160(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2545(6)
_cell_length_b                   15.4111(4)
_cell_length_c                   27.3121(7)
_cell_measurement_reflns_used    13579
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      1.49
_cell_volume                     7416.1(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            94968
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.8102
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(X-SHAPE and X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.566
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         13785
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.078P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                9450
_reflns_number_total             13785
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            im2155.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C60.5 H89 C38 Cr2 N4 O1'
_cod_database_code               2224309
_cod_database_fobs_code          2224309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.11225(16) 0.80860(18) 0.29570(11) 0.0283(6) Uani d . 1 . .
H H1A 0.0823 0.8593 0.2863 0.034 Uiso calc R 1 . .
C C2 0.10700(16) 0.75849(18) 0.33679(12) 0.0287(6) Uani d . 1 . .
H H2A 0.0728 0.7726 0.3565 0.034 Uiso calc R 1 . .
C C3 0.15377(16) 0.81698(18) 0.21974(12) 0.0300(7) Uani d . 1 . .
C C4 0.09725(17) 0.78284(19) 0.17878(12) 0.0333(7) Uani d . 1 . .
C C5 0.0907(2) 0.8165(2) 0.13071(14) 0.0444(8) Uani d D 1 . .
H H5A 0.0531 0.7938 0.1028 0.053 Uiso calc R 1 . .
C C6 0.13718(19) 0.8819(2) 0.12255(14) 0.0517(10) Uani d D 1 . .
H H6A 0.1318 0.9039 0.0893 0.062 Uiso calc R 1 . .
C C7 0.1914(2) 0.9151(2) 0.16265(15) 0.0494(9) Uani d D 1 . .
H H7A 0.2232 0.9606 0.1567 0.059 Uiso calc R 1 . .
C C8 0.20147(18) 0.8845(2) 0.21175(13) 0.0376(8) Uani d . 1 . .
C C9 0.26128(19) 0.9252(2) 0.25446(16) 0.0487(9) Uani d . 1 . .
H H9A 0.2617 0.8930 0.2863 0.058 Uiso calc R 1 . .
C C10 0.3407(2) 0.9179(3) 0.2458(2) 0.0756(16) Uani d . 1 . .
H H10A 0.3523 0.8567 0.2414 0.113 Uiso calc R 1 . .
H H10B 0.3783 0.9418 0.2751 0.113 Uiso calc R 1 . .
H H10C 0.3423 0.9504 0.2153 0.113 Uiso calc R 1 . .
C C11 0.2431(2) 1.0204(3) 0.26245(18) 0.0624(11) Uani d . 1 . .
H H11A 0.1929 1.0244 0.2689 0.094 Uiso calc R 1 . .
H H11B 0.2433 1.0539 0.2320 0.094 Uiso calc R 1 . .
H H11C 0.2814 1.0439 0.2915 0.094 Uiso calc R 1 . .
C C12 0.04300(17) 0.71206(19) 0.18585(13) 0.0359(7) Uani d . 1 . .
H H12A 0.0628 0.6881 0.2208 0.043 Uiso calc R 1 . .
C C13 0.0397(2) 0.6368(2) 0.14810(15) 0.0544(10) Uani d . 1 . .
H H13A 0.0911 0.6147 0.1513 0.082 Uiso calc R 1 . .
H H13B 0.0182 0.6578 0.1134 0.082 Uiso calc R 1 . .
H H13C 0.0078 0.5902 0.1556 0.082 Uiso calc R 1 . .
C C14 -0.03609(19) 0.7484(2) 0.18194(16) 0.0532(10) Uani d . 1 . .
H H14A -0.0325 0.7963 0.2061 0.080 Uiso calc R 1 . .
H H14B -0.0684 0.7026 0.1898 0.080 Uiso calc R 1 . .
H H14C -0.0581 0.7697 0.1474 0.080 Uiso calc R 1 . .
C C15 0.13473(16) 0.61857(18) 0.37644(12) 0.0291(6) Uani d . 1 . .
C C16 0.07189(17) 0.56534(19) 0.35457(12) 0.0329(7) Uani d . 1 . .
C C17 0.0601(2) 0.4920(2) 0.38173(15) 0.0482(9) Uani d . 1 . .
H H17A 0.0186 0.4546 0.3676 0.058 Uiso calc R 1 . .
C C18 0.1076(3) 0.4733(3) 0.42855(16) 0.0586(11) Uani d . 1 . .
H H18A 0.0995 0.4222 0.4459 0.070 Uiso calc R 1 . .
C C19 0.1666(2) 0.5273(2) 0.45041(14) 0.0506(9) Uani d . 1 . .
H H19A 0.1980 0.5139 0.4831 0.061 Uiso calc R 1 . .
C C20 0.18147(18) 0.6019(2) 0.42554(12) 0.0362(7) Uani d . 1 . .
C C21 0.24305(19) 0.6649(2) 0.45129(12) 0.0403(8) Uani d . 1 . .
H H21A 0.2649 0.6904 0.4245 0.048 Uiso calc R 1 . .
C C22 0.2082(2) 0.7392(3) 0.47484(15) 0.0583(11) Uani d . 1 . .
H H22A 0.1667 0.7655 0.4489 0.087 Uiso calc R 1 . .
H H22B 0.2471 0.7832 0.4882 0.087 Uiso calc R 1 . .
H H22C 0.1886 0.7166 0.5025 0.087 Uiso calc R 1 . .
C C23 0.3083(2) 0.6230(3) 0.49129(15) 0.0630(11) Uani d . 1 . .
H H23A 0.3303 0.5758 0.4757 0.095 Uiso calc R 1 . .
H H23B 0.2889 0.5997 0.5189 0.095 Uiso calc R 1 . .
H H23C 0.3473 0.6667 0.5049 0.095 Uiso calc R 1 . .
C C24 0.01653(17) 0.5850(2) 0.30430(13) 0.0351(7) Uani d . 1 . .
H H24A 0.0403 0.6285 0.2861 0.042 Uiso calc R 1 . .
C C25 -0.0048(2) 0.5050(2) 0.27030(15) 0.0464(9) Uani d . 1 . .
H H25A 0.0413 0.4790 0.2646 0.070 Uiso calc R 1 . .
H H25B -0.0389 0.5222 0.2377 0.070 Uiso calc R 1 . .
H H25C -0.0304 0.4626 0.2869 0.070 Uiso calc R 1 . .
C C26 -0.0562(2) 0.6249(2) 0.31290(16) 0.0497(9) Uani d . 1 . .
H H26A -0.0433 0.6765 0.3343 0.075 Uiso calc R 1 . .
H H26B -0.0814 0.5823 0.3297 0.075 Uiso calc R 1 . .
H H26C -0.0905 0.6412 0.2802 0.075 Uiso calc R 1 . .
C C27 0.37043(16) 0.46030(18) 0.20108(11) 0.0283(6) Uani d . 1 . .
H H27A 0.3743 0.4304 0.1714 0.034 Uiso calc R 1 . .
C C28 0.43204(16) 0.46895(18) 0.24300(11) 0.0285(6) Uani d . 1 . .
H H28A 0.4803 0.4457 0.2433 0.034 Uiso calc R 1 . .
C C29 0.24730(16) 0.50720(19) 0.15721(11) 0.0283(6) Uani d . 1 . .
C C30 0.25609(18) 0.5725(2) 0.12378(12) 0.0344(7) Uani d . 1 . .
C C31 0.2010(2) 0.5803(2) 0.07764(13) 0.0460(9) Uani d D 1 . .
H H31A 0.2062 0.6245 0.0545 0.055 Uiso calc R 1 . .
C C32 0.1394(2) 0.5258(2) 0.06487(13) 0.0516(9) Uani d D 1 . .
H H32A 0.1025 0.5325 0.0333 0.062 Uiso calc R 1 . .
C C33 0.13153(19) 0.4614(2) 0.09806(13) 0.0430(8) Uani d D 1 . .
H H33A 0.0892 0.4233 0.0889 0.052 Uiso calc R 1 . .
C C34 0.18444(17) 0.45078(19) 0.14485(12) 0.0329(7) Uani d . 1 . .
C C35 0.17501(18) 0.3773(2) 0.17941(13) 0.0355(7) Uani d . 1 . .
H H35A 0.2073 0.3905 0.2142 0.043 Uiso calc R 1 . .
C C36 0.2038(2) 0.2920(2) 0.16180(15) 0.0502(9) Uani d . 1 . .
H H36A 0.2564 0.2994 0.1602 0.075 Uiso calc R 1 . .
H H36B 0.1720 0.2767 0.1281 0.075 Uiso calc R 1 . .
H H36C 0.2012 0.2457 0.1859 0.075 Uiso calc R 1 . .
C C37 0.09336(19) 0.3675(2) 0.18277(15) 0.0458(9) Uani d . 1 . .
H H37A 0.0761 0.4223 0.1942 0.069 Uiso calc R 1 . .
H H37B 0.0908 0.3214 0.2070 0.069 Uiso calc R 1 . .
H H37C 0.0607 0.3524 0.1493 0.069 Uiso calc R 1 . .
C C38 0.32372(18) 0.6347(2) 0.13481(13) 0.0368(7) Uani d . 1 . .
H H38A 0.3536 0.6250 0.1707 0.044 Uiso calc R 1 . .
C C39 0.3758(2) 0.6154(3) 0.10037(16) 0.0577(10) Uani d . 1 . .
H H39A 0.4188 0.6559 0.1082 0.086 Uiso calc R 1 . .
H H39B 0.3473 0.6223 0.0648 0.086 Uiso calc R 1 . .
H H39C 0.3948 0.5558 0.1061 0.086 Uiso calc R 1 . .
C C40 0.2986(2) 0.7296(2) 0.12971(14) 0.0490(9) Uani d . 1 . .
H H40A 0.2656 0.7410 0.1521 0.073 Uiso calc R 1 . .
H H40B 0.2706 0.7414 0.0945 0.073 Uiso calc R 1 . .
H H40C 0.3433 0.7673 0.1392 0.073 Uiso calc R 1 . .
C C41 0.48895(16) 0.54084(18) 0.31973(12) 0.0305(7) Uani d . 1 . .
C C42 0.53291(16) 0.6055(2) 0.30411(13) 0.0355(7) Uani d . 1 . .
C C43 0.60213(18) 0.6276(2) 0.33735(16) 0.0490(9) Uani d . 1 . .
H H43A 0.6333 0.6699 0.3274 0.059 Uiso calc R 1 . .
C C44 0.6262(2) 0.5894(3) 0.38420(17) 0.0582(11) Uani d . 1 . .
H H44A 0.6742 0.6045 0.4060 0.070 Uiso calc R 1 . .
C C45 0.5811(2) 0.5293(2) 0.39982(15) 0.0509(10) Uani d . 1 . .
H H45A 0.5977 0.5052 0.4329 0.061 Uiso calc R 1 . .
C C46 0.51160(17) 0.5033(2) 0.36812(12) 0.0352(7) Uani d . 1 . .
C C47 0.46645(18) 0.4333(2) 0.38578(12) 0.0344(7) Uani d . 1 . .
H H47A 0.4147 0.4314 0.3617 0.041 Uiso calc R 1 . .
C C48 0.5038(2) 0.3447(2) 0.38485(14) 0.0466(9) Uani d . 1 . .
H H48A 0.5099 0.3336 0.3508 0.070 Uiso calc R 1 . .
H H48B 0.4717 0.2995 0.3937 0.070 Uiso calc R 1 . .
H H48C 0.5537 0.3442 0.4095 0.070 Uiso calc R 1 . .
C C49 0.4573(2) 0.4510(3) 0.43872(13) 0.0520(9) Uani d . 1 . .
H H49A 0.4334 0.5078 0.4392 0.078 Uiso calc R 1 . .
H H49B 0.5073 0.4507 0.4632 0.078 Uiso calc R 1 . .
H H49C 0.4254 0.4059 0.4478 0.078 Uiso calc R 1 . .
C C50 0.50759(18) 0.65330(19) 0.25420(13) 0.0358(7) Uani d . 1 . .
H H50A 0.4547 0.6341 0.2372 0.043 Uiso calc R 1 . .
C C51 0.5571(2) 0.6329(2) 0.21852(17) 0.0537(10) Uani d . 1 . .
H H51A 0.5579 0.5701 0.2131 0.081 Uiso calc R 1 . .
H H51B 0.6089 0.6535 0.2336 0.081 Uiso calc R 1 . .
H H51C 0.5364 0.6620 0.1859 0.081 Uiso calc R 1 . .
C C52 0.5057(2) 0.7517(2) 0.26284(15) 0.0451(9) Uani d . 1 . .
H H52A 0.4734 0.7642 0.2856 0.068 Uiso calc R 1 . .
H H52B 0.4851 0.7809 0.2303 0.068 Uiso calc R 1 . .
H H52C 0.5572 0.7726 0.2782 0.068 Uiso calc R 1 . .
C C53 0.32147(17) 0.33239(18) 0.28926(13) 0.0347(7) Uani d D 1 . .
H H53A 0.3755 0.3283 0.3084 0.042 Uiso calc PR 0.637(11) A 1
H H53B 0.3178 0.3259 0.2526 0.042 Uiso calc PR 0.637(11) A 1
H H53C 0.3772 0.3372 0.2950 0.042 Uiso calc PR 0.363(11) A 2
H H53D 0.2990 0.3133 0.2539 0.042 Uiso calc PR 0.363(11) A 2
C C54A 0.2745(3) 0.2634(3) 0.3068(2) 0.0399(16) Uiso d PD 0.637(11) A 1
H H54A 0.3048 0.2104 0.3182 0.048 Uiso calc PR 0.637(11) A 1
H H54B 0.2290 0.2480 0.2795 0.048 Uiso calc PR 0.637(11) A 1
C C55A 0.2527(4) 0.3075(2) 0.3508(2) 0.0470(18) Uiso d PD 0.637(11) A 1
H H55A 0.2075 0.2801 0.3578 0.056 Uiso calc PR 0.637(11) A 1
H H55B 0.2951 0.3063 0.3820 0.056 Uiso calc PR 0.637(11) A 1
C C54B 0.3016(5) 0.2697(5) 0.3268(4) 0.038(3) Uiso d PD 0.363(11) A 2
H H54C 0.2989 0.2093 0.3141 0.045 Uiso calc PR 0.363(11) A 2
H H54D 0.3391 0.2728 0.3603 0.045 Uiso calc PR 0.363(11) A 2
C C55B 0.2242(5) 0.3018(2) 0.3298(5) 0.041(3) Uiso d PD 0.363(11) A 2
H H55C 0.1837 0.2837 0.2998 0.049 Uiso calc PR 0.363(11) A 2
H H55D 0.2118 0.2808 0.3610 0.049 Uiso calc PR 0.363(11) A 2
C C56 0.2358(2) 0.3993(2) 0.33100(16) 0.0473(9) Uani d D 1 . .
H H56A 0.1825 0.4045 0.3106 0.057 Uiso calc PR 0.637(11) A 1
H H56B 0.2446 0.4413 0.3594 0.057 Uiso calc PR 0.637(11) A 1
H H56C 0.1871 0.4297 0.3169 0.057 Uiso calc PR 0.363(11) A 2
H H56D 0.2578 0.4197 0.3662 0.057 Uiso calc PR 0.363(11) A 2
N N1 0.16121(12) 0.78254(14) 0.26992(9) 0.0253(5) Uani d . 1 . .
N N2 0.15262(12) 0.68918(14) 0.34728(9) 0.0244(5) Uani d . 1 . .
N N3 0.30513(13) 0.49636(14) 0.20455(9) 0.0245(5) Uani d . 1 A .
N N4 0.42064(12) 0.51140(14) 0.28312(9) 0.0252(5) Uani d . 1 A .
O O1 0.28868(11) 0.41535(12) 0.29936(8) 0.0286(4) Uani d . 1 A .
Cl Cl1 0.29709(4) 0.80183(5) 0.36299(3) 0.03575(18) Uani d . 1 . .
Cl Cl2 0.31971(4) 0.68646(4) 0.25774(3) 0.02920(16) Uani d . 1 A .
Cl Cl3 0.18000(4) 0.57077(4) 0.25873(3) 0.02682(16) Uani d . 1 A .
Cl Cl4 0.32064(4) 0.58807(4) 0.35821(3) 0.02876(16) Uani d . 1 A .
Cr Cr1 0.23158(2) 0.69493(3) 0.309904(17) 0.02299(11) Uani d . 1 . .
Cr Cr2 0.31100(2) 0.53728(3) 0.274554(17) 0.02229(11) Uani d . 1 . .
C C58 0.1798(3) 0.9680(3) 0.4190(2) 0.0871(16) Uani d . 1 . .
H H58A 0.2090 0.9778 0.4546 0.105 Uiso calc R 1 . .
H H58B 0.2015 0.9166 0.4062 0.105 Uiso calc R 1 . .
Cl Cl7 0.18933(10) 1.05833(14) 0.38280(8) 0.1275(7) Uani d . 1 . .
Cl Cl8 0.08513(7) 0.94725(8) 0.41733(5) 0.0792(4) Uani d . 1 . .
C C59 0.4061(4) -0.0072(4) 0.4289(3) 0.110(2) Uani d . 1 . .
H H59A 0.3688 -0.0406 0.4028 0.132 Uiso calc R 1 . .
H H59B 0.4565 -0.0346 0.4334 0.132 Uiso calc R 1 . .
Cl Cl9 0.40933(11) 0.09914(15) 0.40844(8) 0.1363(7) Uani d . 1 . .
Cl Cl10 0.38101(10) -0.01068(14) 0.48510(6) 0.1197(6) Uani d . 1 . .
C C60 0.5119(3) 0.2487(3) 0.09401(19) 0.0709(13) Uani d . 1 . .
H H60A 0.5653 0.2533 0.1144 0.085 Uiso calc R 1 . .
H H60B 0.4897 0.1960 0.1051 0.085 Uiso calc R 1 . .
Cl Cl11 0.46194(10) 0.33895(10) 0.10523(6) 0.0983(5) Uani d . 1 . .
Cl Cl12 0.50985(11) 0.23883(15) 0.03107(7) 0.1319(7) Uani d . 1 . .
C C61 0.2913(4) 0.2102(5) 0.4963(3) 0.087(2) Uani d P 0.75 . .
H H61A 0.3457 0.2110 0.5149 0.105 Uiso calc PR 0.75 . .
H H61B 0.2874 0.1793 0.4639 0.105 Uiso calc PR 0.75 . .
Cl Cl13 0.26315(18) 0.31482(15) 0.48220(9) 0.1267(9) Uani d P 0.75 . .
Cl Cl14 0.24382(15) 0.1508(2) 0.53092(11) 0.1330(9) Uani d P 0.75 . .
C C57 0.0102(3) 0.1422(3) 0.0331(3) 0.109(3) Uani d PD 0.75 . .
H H57A -0.0094 0.1213 -0.0022 0.130 Uiso calc PR 0.38 B 3
H H57B -0.0232 0.1190 0.0534 0.130 Uiso calc PR 0.38 B 3
H H57C -0.0165 0.1045 0.0047 0.130 Uiso calc PR 0.37 B 4
H H57D -0.0175 0.1388 0.0598 0.130 Uiso calc PR 0.37 B 4
Cl Cl5 0.10128(19) 0.10275(16) 0.05752(8) 0.1279(9) Uani d PD 0.75 C .
Cl Cl6A 0.0066(4) 0.2544(2) 0.0336(2) 0.0962(17) Uani d PD 0.38 C 3
Cl Cl6B 0.0067(6) 0.2481(3) 0.01156(19) 0.114(3) Uani d PD 0.37 C 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 117.2(2) ?
N1 C1 H1A . . 121.4 ?
C2 C1 H1A . . 121.4 ?
N2 C2 C1 . . 116.6(3) ?
N2 C2 H2A . . 121.7 ?
C1 C2 H2A . . 121.7 ?
C8 C3 C4 . . 120.4(3) ?
C8 C3 N1 . . 120.7(3) ?
C4 C3 N1 . . 118.9(3) ?
C5 C4 C3 . . 118.4(3) ?
C5 C4 C12 . . 119.4(3) ?
C3 C4 C12 . . 122.2(3) ?
C6 C5 C4 . . 121.6(3) ?
C6 C5 H5A . . 119.2 ?
C4 C5 H5A . . 119.2 ?
C7 C6 C5 . . 119.6(3) ?
C7 C6 H6A . . 120.2 ?
C5 C6 H6A . . 120.2 ?
C6 C7 C8 . . 122.0(3) ?
C6 C7 H7A . . 119.0 ?
C8 C7 H7A . . 119.0 ?
C7 C8 C3 . . 118.0(3) ?
C7 C8 C9 . . 119.4(3) ?
C3 C8 C9 . . 122.6(3) ?
C8 C9 C11 . . 111.6(3) ?
C8 C9 C10 . . 111.8(4) ?
C11 C9 C10 . . 110.0(3) ?
C8 C9 H9A . . 107.7 ?
C11 C9 H9A . . 107.7 ?
C10 C9 H9A . . 107.7 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C4 C12 C14 . . 111.3(3) ?
C4 C12 C13 . . 111.6(3) ?
C14 C12 C13 . . 111.0(3) ?
C4 C12 H12A . . 107.6 ?
C14 C12 H12A . . 107.6 ?
C13 C12 H12A . . 107.6 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C16 C15 C20 . . 121.3(3) ?
C16 C15 N2 . . 118.9(3) ?
C20 C15 N2 . . 119.8(3) ?
C17 C16 C15 . . 117.8(3) ?
C17 C16 C24 . . 119.1(3) ?
C15 C16 C24 . . 123.1(3) ?
C18 C17 C16 . . 121.0(3) ?
C18 C17 H17A . . 119.5 ?
C16 C17 H17A . . 119.5 ?
C19 C18 C17 . . 120.7(3) ?
C19 C18 H18A . . 119.6 ?
C17 C18 H18A . . 119.6 ?
C18 C19 C20 . . 121.3(3) ?
C18 C19 H19A . . 119.4 ?
C20 C19 H19A . . 119.4 ?
C19 C20 C15 . . 117.7(3) ?
C19 C20 C21 . . 121.2(3) ?
C15 C20 C21 . . 121.0(3) ?
C20 C21 C22 . . 109.6(3) ?
C20 C21 C23 . . 113.9(3) ?
C22 C21 C23 . . 110.3(3) ?
C20 C21 H21A . . 107.6 ?
C22 C21 H21A . . 107.6 ?
C23 C21 H21A . . 107.6 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C16 C24 C25 . . 113.2(3) ?
C16 C24 C26 . . 110.0(3) ?
C25 C24 C26 . . 108.8(3) ?
C16 C24 H24A . . 108.3 ?
C25 C24 H24A . . 108.3 ?
C26 C24 H24A . . 108.3 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N3 C27 C28 . . 116.5(3) ?
N3 C27 H27A . . 121.8 ?
C28 C27 H27A . . 121.8 ?
N4 C28 C27 . . 117.2(2) ?
N4 C28 H28A . . 121.4 ?
C27 C28 H28A . . 121.4 ?
C30 C29 C34 . . 120.9(3) ?
C30 C29 N3 . . 119.0(3) ?
C34 C29 N3 . . 120.0(3) ?
C29 C30 C31 . . 118.3(3) ?
C29 C30 C38 . . 123.2(3) ?
C31 C30 C38 . . 118.5(3) ?
C32 C31 C30 . . 121.6(3) ?
C32 C31 H31A . . 119.2 ?
C30 C31 H31A . . 119.2 ?
C31 C32 C33 . . 119.6(3) ?
C31 C32 H32A . . 120.2 ?
C33 C32 H32A . . 120.2 ?
C32 C33 C34 . . 121.4(3) ?
C32 C33 H33A . . 119.3 ?
C34 C33 H33A . . 119.3 ?
C33 C34 C29 . . 118.2(3) ?
C33 C34 C35 . . 119.6(3) ?
C29 C34 C35 . . 122.1(3) ?
C34 C35 C37 . . 112.6(3) ?
C34 C35 C36 . . 109.9(3) ?
C37 C35 C36 . . 110.7(3) ?
C34 C35 H35A . . 107.8 ?
C37 C35 H35A . . 107.8 ?
C36 C35 H35A . . 107.8 ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C35 C37 H37A . . 109.5 ?
C35 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C35 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C40 C38 C30 . . 112.0(3) ?
C40 C38 C39 . . 110.4(3) ?
C30 C38 C39 . . 110.9(3) ?
C40 C38 H38A . . 107.8 ?
C30 C38 H38A . . 107.8 ?
C39 C38 H38A . . 107.8 ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C38 C40 H40A . . 109.5 ?
C38 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C38 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C46 C41 C42 . . 121.6(3) ?
C46 C41 N4 . . 120.6(3) ?
C42 C41 N4 . . 117.8(3) ?
C43 C42 C41 . . 117.8(3) ?
C43 C42 C50 . . 118.7(3) ?
C41 C42 C50 . . 123.5(3) ?
C44 C43 C42 . . 121.2(3) ?
C44 C43 H43A . . 119.4 ?
C42 C43 H43A . . 119.4 ?
C43 C44 C45 . . 120.3(3) ?
C43 C44 H44A . . 119.8 ?
C45 C44 H44A . . 119.8 ?
C44 C45 C46 . . 121.4(3) ?
C44 C45 H45A . . 119.3 ?
C46 C45 H45A . . 119.3 ?
C45 C46 C41 . . 117.6(3) ?
C45 C46 C47 . . 119.4(3) ?
C41 C46 C47 . . 123.0(3) ?
C46 C47 C49 . . 112.3(3) ?
C46 C47 C48 . . 110.5(3) ?
C49 C47 C48 . . 109.6(3) ?
C46 C47 H47A . . 108.1 ?
C49 C47 H47A . . 108.1 ?
C48 C47 H47A . . 108.1 ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C47 C49 H49A . . 109.5 ?
C47 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C47 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C42 C50 C51 . . 112.5(3) ?
C42 C50 C52 . . 110.9(3) ?
C51 C50 C52 . . 110.0(3) ?
C42 C50 H50A . . 107.7 ?
C51 C50 H50A . . 107.7 ?
C52 C50 H50A . . 107.7 ?
C50 C51 H51A . . 109.5 ?
C50 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C50 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C50 C52 H52A . . 109.5 ?
C50 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C50 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
O1 C53 C54A . . 105.0(3) ?
O1 C53 C54B . . 104.3(4) ?
O1 C53 H53A . . 110.8 ?
C54A C53 H53A . . 110.8 ?
C54B C53 H53A . . 89.0 ?
O1 C53 H53B . . 110.8 ?
C54A C53 H53B . . 110.8 ?
C54B C53 H53B . . 130.7 ?
H53A C53 H53B . . 108.8 ?
O1 C53 H53C . . 110.9 ?
C54A C53 H53C . . 130.0 ?
C54B C53 H53C . . 110.9 ?
H53B C53 H53C . . 87.9 ?
O1 C53 H53D . . 110.9 ?
C54A C53 H53D . . 88.6 ?
C54B C53 H53D . . 110.9 ?
H53A C53 H53D . . 126.8 ?
H53C C53 H53D . . 108.9 ?
C53 C54A C55A . . 102.9(3) ?
C53 C54A H54A . . 111.2 ?
C55A C54A H54A . . 111.2 ?
C53 C54A H54B . . 111.2 ?
C55A C54A H54B . . 111.2 ?
H54A C54A H54B . . 109.1 ?
C56 C55A C54A . . 101.9(4) ?
C56 C55A H55A . . 111.4 ?
C54A C55A H55A . . 111.4 ?
C56 C55A H55B . . 111.4 ?
C54A C55A H55B . . 111.4 ?
H55A C55A H55B . . 109.3 ?
C55B C54B C53 . . 102.7(5) ?
C55B C54B H54C . . 111.2 ?
C53 C54B H54C . . 111.2 ?
C55B C54B H54D . . 111.2 ?
C53 C54B H54D . . 111.2 ?
H54C C54B H54D . . 109.1 ?
C56 C55B C54B . . 101.3(5) ?
C56 C55B H55C . . 111.5 ?
C54B C55B H55C . . 111.5 ?
C56 C55B H55D . . 111.5 ?
C54B C55B H55D . . 111.5 ?
H55C C55B H55D . . 109.3 ?
O1 C56 C55A . . 105.2(3) ?
O1 C56 C55B . . 105.2(4) ?
O1 C56 H56A . . 110.7 ?
C55A C56 H56A . . 110.7 ?
C55B C56 H56A . . 87.5 ?
O1 C56 H56B . . 110.7 ?
C55A C56 H56B . . 110.7 ?
C55B C56 H56B . . 131.1 ?
H56A C56 H56B . . 108.8 ?
O1 C56 H56C . . 110.7 ?
C55A C56 H56C . . 131.1 ?
C55B C56 H56C . . 110.7 ?
H56B C56 H56C . . 86.5 ?
O1 C56 H56D . . 110.7 ?
C55A C56 H56D . . 87.5 ?
C55B C56 H56D . . 110.7 ?
H56A C56 H56D . . 127.7 ?
H56C C56 H56D . . 108.8 ?
C1 N1 C3 . . 118.7(2) ?
C1 N1 Cr1 . . 109.93(19) ?
C3 N1 Cr1 . . 131.32(19) ?
C2 N2 C15 . . 120.3(2) ?
C2 N2 Cr1 . . 110.54(19) ?
C15 N2 Cr1 . . 128.58(18) ?
C27 N3 C29 . . 116.0(2) ?
C27 N3 Cr2 . . 111.96(19) ?
C29 N3 Cr2 . . 131.64(18) ?
C28 N4 C41 . . 115.3(2) ?
C28 N4 Cr2 . . 111.59(18) ?
C41 N4 Cr2 . . 132.33(19) ?
C53 O1 C56 . . 109.0(2) ?
C53 O1 Cr2 . . 127.10(16) ?
C56 O1 Cr2 . . 123.88(16) ?
Cr2 Cl2 Cr1 . . 81.29(3) ?
Cr2 Cl3 Cr1 . . 81.07(2) ?
Cr2 Cl4 Cr1 . . 80.30(3) ?
N2 Cr1 N1 . . 81.95(10) ?
N2 Cr1 Cl1 . . 92.03(7) ?
N1 Cr1 Cl1 . . 90.83(7) ?
N2 Cr1 Cl3 . . 92.11(7) ?
N1 Cr1 Cl3 . . 97.04(7) ?
Cl1 Cr1 Cl3 . . 171.55(3) ?
N2 Cr1 Cl2 . . 172.58(7) ?
N1 Cr1 Cl2 . . 98.48(8) ?
Cl1 Cr1 Cl2 . . 95.36(3) ?
Cl3 Cr1 Cl2 . . 80.48(3) ?
N2 Cr1 Cl4 . . 99.39(7) ?
N1 Cr1 Cl4 . . 178.63(8) ?
Cl1 Cr1 Cl4 . . 88.84(3) ?
Cl3 Cr1 Cl4 . . 83.22(3) ?
Cl2 Cr1 Cl4 . . 80.24(3) ?
N3 Cr2 N4 . . 81.34(10) ?
N3 Cr2 O1 . . 93.49(9) ?
N4 Cr2 O1 . . 93.29(8) ?
N3 Cr2 Cl2 . . 96.39(7) ?
N4 Cr2 Cl2 . . 95.80(7) ?
O1 Cr2 Cl2 . . 167.46(6) ?
N3 Cr2 Cl3 . . 95.48(7) ?
N4 Cr2 Cl3 . . 176.21(8) ?
O1 Cr2 Cl3 . . 88.96(6) ?
Cl2 Cr2 Cl3 . . 82.45(3) ?
N3 Cr2 Cl4 . . 178.65(7) ?
N4 Cr2 Cl4 . . 97.66(7) ?
O1 Cr2 Cl4 . . 87.47(6) ?
Cl2 Cr2 Cl4 . . 82.78(3) ?
Cl3 Cr2 Cl4 . . 85.48(3) ?
Cl7 C58 Cl8 . . 112.1(3) ?
Cl7 C58 H58A . . 109.2 ?
Cl8 C58 H58A . . 109.2 ?
Cl7 C58 H58B . . 109.2 ?
Cl8 C58 H58B . . 109.2 ?
H58A C58 H58B . . 107.9 ?
Cl10 C59 Cl9 . . 110.9(3) ?
Cl10 C59 H59A . . 109.5 ?
Cl9 C59 H59A . . 109.5 ?
Cl10 C59 H59B . . 109.5 ?
Cl9 C59 H59B . . 109.5 ?
H59A C59 H59B . . 108.0 ?
Cl12 C60 Cl11 . . 112.0(3) ?
Cl12 C60 H60A . . 109.2 ?
Cl11 C60 H60A . . 109.2 ?
Cl12 C60 H60B . . 109.2 ?
Cl11 C60 H60B . . 109.2 ?
H60A C60 H60B . . 107.9 ?
Cl13 C61 Cl14 . . 117.7(5) ?
Cl13 C61 H61A . . 107.9 ?
Cl14 C61 H61A . . 107.9 ?
Cl13 C61 H61B . . 107.9 ?
Cl14 C61 H61B . . 107.9 ?
H61A C61 H61B . . 107.2 ?
Cl6A C57 Cl5 . . 112.5(5) ?
Cl6B C57 Cl5 . . 114.1(5) ?
Cl6A C57 H57A . . 109.1 ?
Cl6B C57 H57A . . 90.2 ?
Cl5 C57 H57A . . 109.1 ?
Cl6A C57 H57B . . 109.1 ?
Cl6B C57 H57B . . 123.9 ?
Cl5 C57 H57B . . 109.1 ?
H57A C57 H57B . . 107.8 ?
Cl6A C57 H57C . . 125.5 ?
Cl6B C57 H57C . . 108.7 ?
Cl5 C57 H57C . . 108.7 ?
H57B C57 H57C . . 88.6 ?
Cl6A C57 H57D . . 91.2 ?
Cl6B C57 H57D . . 108.7 ?
Cl5 C57 H57D . . 108.7 ?
H57A C57 H57D . . 125.0 ?
H57C C57 H57D . . 107.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.336(4) ?
C1 C2 . 1.386(4) ?
C1 H1A . 0.9500 ?
C2 N2 . 1.339(3) ?
C2 H2A . 0.9500 ?
C3 C8 . 1.410(4) ?
C3 C4 . 1.410(4) ?
C3 N1 . 1.443(4) ?
C4 C5 . 1.388(5) ?
C4 C12 . 1.519(4) ?
C5 C6 . 1.372(4) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.369(4) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.388(5) ?
C7 H7A . 0.9500 ?
C8 C9 . 1.510(5) ?
C9 C11 . 1.532(5) ?
C9 C10 . 1.534(5) ?
C9 H9A . 1.0000 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 C14 . 1.526(5) ?
C12 C13 . 1.542(5) ?
C12 H12A . 1.0000 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 C16 . 1.410(4) ?
C15 C20 . 1.412(4) ?
C15 N2 . 1.436(4) ?
C16 C17 . 1.399(5) ?
C16 C24 . 1.508(4) ?
C17 C18 . 1.375(6) ?
C17 H17A . 0.9500 ?
C18 C19 . 1.368(6) ?
C18 H18A . 0.9500 ?
C19 C20 . 1.397(5) ?
C19 H19A . 0.9500 ?
C20 C21 . 1.513(5) ?
C21 C22 . 1.531(5) ?
C21 C23 . 1.532(5) ?
C21 H21A . 1.0000 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 C25 . 1.531(4) ?
C24 C26 . 1.536(5) ?
C24 H24A . 1.0000 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 N3 . 1.341(4) ?
C27 C28 . 1.386(4) ?
C27 H27A . 0.9500 ?
C28 N4 . 1.338(4) ?
C28 H28A . 0.9500 ?
C29 C30 . 1.395(4) ?
C29 C34 . 1.409(4) ?
C29 N3 . 1.449(4) ?
C30 C31 . 1.397(5) ?
C30 C38 . 1.530(4) ?
C31 C32 . 1.373(4) ?
C31 H31A . 0.9500 ?
C32 C33 . 1.377(4) ?
C32 H32A . 0.9500 ?
C33 C34 . 1.395(4) ?
C33 H33A . 0.9500 ?
C34 C35 . 1.513(4) ?
C35 C37 . 1.525(5) ?
C35 C36 . 1.537(5) ?
C35 H35A . 1.0000 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
C37 H37A . 0.9800 ?
C37 H37B . 0.9800 ?
C37 H37C . 0.9800 ?
C38 C40 . 1.529(5) ?
C38 C39 . 1.532(5) ?
C38 H38A . 1.0000 ?
C39 H39A . 0.9800 ?
C39 H39B . 0.9800 ?
C39 H39C . 0.9800 ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
C41 C46 . 1.402(4) ?
C41 C42 . 1.413(4) ?
C41 N4 . 1.452(4) ?
C42 C43 . 1.392(4) ?
C42 C50 . 1.512(5) ?
C43 C44 . 1.372(6) ?
C43 H43A . 0.9500 ?
C44 C45 . 1.379(6) ?
C44 H44A . 0.9500 ?
C45 C46 . 1.395(4) ?
C45 H45A . 0.9500 ?
C46 C47 . 1.512(5) ?
C47 C49 . 1.523(5) ?
C47 C48 . 1.530(4) ?
C47 H47A . 1.0000 ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
C50 C51 . 1.526(5) ?
C50 C52 . 1.536(4) ?
C50 H50A . 1.0000 ?
C51 H51A . 0.9800 ?
C51 H51B . 0.9800 ?
C51 H51C . 0.9800 ?
C52 H52A . 0.9800 ?
C52 H52B . 0.9800 ?
C52 H52C . 0.9800 ?
C53 O1 . 1.468(3) ?
C53 C54A . 1.519(3) ?
C53 C54B . 1.520(3) ?
C53 H53A . 0.9900 ?
C53 H53B . 0.9900 ?
C53 H53C . 0.9900 ?
C53 H53D . 0.9900 ?
C54A C55A . 1.520(3) ?
C54A H54A . 0.9900 ?
C54A H54B . 0.9900 ?
C55A C56 . 1.518(3) ?
C55A H55A . 0.9900 ?
C55A H55B . 0.9900 ?
C54B C55B . 1.520(3) ?
C54B H54C . 0.9900 ?
C54B H54D . 0.9900 ?
C55B C56 . 1.518(3) ?
C55B H55C . 0.9900 ?
C55B H55D . 0.9900 ?
C56 O1 . 1.475(4) ?
C56 H56A . 0.9900 ?
C56 H56B . 0.9900 ?
C56 H56C . 0.9900 ?
C56 H56D . 0.9900 ?
N1 Cr1 . 1.983(2) ?
N2 Cr1 . 1.974(2) ?
N3 Cr2 . 1.989(2) ?
N4 Cr2 . 1.994(2) ?
O1 Cr2 . 2.0737(19) ?
Cl1 Cr1 . 2.3107(8) ?
Cl2 Cr2 . 2.3579(8) ?
Cl2 Cr1 . 2.4153(9) ?
Cl3 Cr2 . 2.3730(8) ?
Cl3 Cr1 . 2.4110(8) ?
Cl4 Cr2 . 2.3778(8) ?
Cl4 Cr1 . 2.4441(8) ?
C58 Cl7 . 1.742(6) ?
C58 Cl8 . 1.747(5) ?
C58 H58A . 0.9900 ?
C58 H58B . 0.9900 ?
C59 Cl10 . 1.714(7) ?
C59 Cl9 . 1.738(7) ?
C59 H59A . 0.9900 ?
C59 H59B . 0.9900 ?
C60 Cl12 . 1.716(5) ?
C60 Cl11 . 1.733(5) ?
C60 H60A . 0.9900 ?
C60 H60B . 0.9900 ?
C61 Cl13 . 1.705(7) ?
C61 Cl14 . 1.708(7) ?
C61 H61A . 0.9900 ?
C61 H61B . 0.9900 ?
C57 Cl6A . 1.730(5) ?
C57 Cl6B . 1.731(5) ?
C57 Cl5 . 1.732(4) ?
C57 H57A . 0.9900 ?
C57 H57B . 0.9900 ?
C57 H57C . 0.9900 ?
C57 H57D . 0.9900 ?
