#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/96/7009673.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_7009673
loop_
_publ_author_name
'Gibson, Vernon C.'
'Mastroianni, Sergio'
'Newton, Claire'
'Redshaw, Carl'
'Solan, Gregory A.'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 A five-coordinate chromium alkyl complex stabilised by
 salicylaldiminato ligands
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1969
_journal_paper_doi               10.1039/b002631j
_journal_year                    2000
_chemical_formula_sum            'C58 H82 Cl Cr N4 O2'
_chemical_formula_weight         954.73
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.726(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.829(3)
_cell_length_b                   12.704(2)
_cell_length_c                   20.164(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.83
_cell_volume                     5847.5(17)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10501
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        26.89
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Deep orange'
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.77
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.005
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8663
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.138
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_obs          0.0652
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0739P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1811
_refine_ls_wR_factor_obs         0.1413
_reflns_number_observed          5565
_reflns_number_total             10176
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002631j.txt
_cod_data_source_block           VG9870
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5847.4(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C58 H82 N4 O2 Cl Cr'
_cod_database_code               7009673
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_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cr Cr 0.19871(3) 0.53024(5) 0.46100(3) 0.0367(2) Uani 1 d . .
Cl Cl 0.10641(5) 0.46933(11) 0.43048(5) 0.0551(3) Uani 1 d . .
O1 O 0.23785(14) 0.4263(2) 0.4087(2) 0.0537(8) Uani 1 d . .
O2 O 0.27395(13) 0.5918(2) 0.48627(14) 0.0465(7) Uani 1 d . .
N1 N 0.2004(2) 0.4292(3) 0.5436(2) 0.0439(8) Uani 1 d . .
N2 N 0.19659(14) 0.6386(3) 0.3825(2) 0.0375(7) Uani 1 d . .
C1 C 0.2697(2) 0.3452(4) 0.4266(3) 0.0543(12) Uani 1 d . .
C2 C 0.3051(2) 0.2906(4) 0.3793(3) 0.0654(15) Uani 1 d . .
C3 C 0.3370(3) 0.2052(5) 0.4018(4) 0.088(2) Uani 1 d . .
H3A H 0.3594(3) 0.1697(5) 0.3708(4) 0.106 Uiso 1 calc R .
C4 C 0.3389(3) 0.1671(6) 0.4665(4) 0.094(2) Uani 1 d . .
C5 C 0.3036(3) 0.2183(5) 0.5116(3) 0.079(2) Uani 1 d . .
H5A H 0.3022(3) 0.1945(5) 0.5552(3) 0.095 Uiso 1 calc R .
C6 C 0.2697(2) 0.3064(4) 0.4921(3) 0.0608(13) Uani 1 d . .
C7 C 0.2333(2) 0.3473(4) 0.5438(3) 0.0561(12) Uani 1 d . .
H7A H 0.2337(2) 0.3088(4) 0.5831(3) 0.067 Uiso 1 calc R .
C8 C 0.1631(2) 0.4365(4) 0.6020(2) 0.0485(11) Uani 1 d . .
C9 C 0.1130(2) 0.3733(4) 0.6048(2) 0.0602(13) Uani 1 d . .
C10 C 0.0772(3) 0.3843(6) 0.6604(3) 0.086(2) Uani 1 d . .
H10A H 0.0434(3) 0.3440(6) 0.6632(3) 0.103 Uiso 1 calc R .
C11 C 0.0907(3) 0.4522(6) 0.7103(3) 0.084(2) Uani 1 d . .
H11A H 0.0658(3) 0.4589(6) 0.7461(3) 0.101 Uiso 1 calc R .
C12 C 0.1409(3) 0.5109(5) 0.7078(2) 0.071(2) Uani 1 d . .
H12A H 0.1501(3) 0.5561(5) 0.7427(2) 0.085 Uiso 1 calc R .
C13 C 0.1785(2) 0.5042(4) 0.6540(2) 0.0546(12) Uani 1 d . .
C14 C 0.3056(3) 0.3210(5) 0.3050(4) 0.089(2) Uani 1 d . .
C15 C 0.2457(4) 0.2973(7) 0.2740(4) 0.108(3) Uani 1 d . .
H15A H 0.2368(4) 0.2239(7) 0.2794(4) 0.161 Uiso 1 calc R .
H15B H 0.2461(4) 0.3142(7) 0.2276(4) 0.161 Uiso 1 calc R .
H15C H 0.2163(4) 0.3388(7) 0.2955(4) 0.161 Uiso 1 calc R .
C16 C 0.3192(4) 0.4368(6) 0.2963(4) 0.126(3) Uani 1 d U .
H16A H 0.3569(4) 0.4522(6) 0.3157(4) 0.189 Uiso 1 calc R .
H16B H 0.2898(4) 0.4782(6) 0.3177(4) 0.189 Uiso 1 calc R .
H16C H 0.3196(4) 0.4536(6) 0.2498(4) 0.189 Uiso 1 calc R .
C17 C 0.3509(3) 0.2567(7) 0.2668(4) 0.118(3) Uani 1 d . .
H17A H 0.3428(3) 0.1830(7) 0.2719(4) 0.177 Uiso 1 calc R .
H17B H 0.3895(3) 0.2718(7) 0.2839(4) 0.177 Uiso 1 calc R .
H17C H 0.3489(3) 0.2750(7) 0.2206(4) 0.177 Uiso 1 calc R .
C18 C 0.3785(4) 0.0738(6) 0.4868(5) 0.127(3) Uani 1 d D .
C19 C 0.4427(4) 0.1076(11) 0.4655(9) 0.151(6) Uani 0.70 d PDU 1
H19A H 0.4428(4) 0.1227(11) 0.4188(9) 0.226 Uiso 0.70 calc PR 1
H19B H 0.4696(4) 0.0512(11) 0.4749(9) 0.226 Uiso 0.70 calc PR 1
H19C H 0.4544(4) 0.1692(11) 0.4898(9) 0.226 Uiso 0.70 calc PR 1
C20 C 0.3632(6) -0.0219(8) 0.4454(7) 0.127(5) Uani 0.70 d PDU 1
H20A H 0.3629(6) -0.0032(8) 0.3993(7) 0.190 Uiso 0.70 calc PR 1
H20B H 0.3252(6) -0.0473(8) 0.4575(7) 0.190 Uiso 0.70 calc PR 1
H20C H 0.3918(6) -0.0761(8) 0.4533(7) 0.190 Uiso 0.70 calc PR 1
C21 C 0.3798(6) 0.0507(11) 0.5599(6) 0.132(5) Uani 0.70 d PDU 1
H21A H 0.3897(6) 0.1137(11) 0.5839(6) 0.198 Uiso 0.70 calc PR 1
H21B H 0.4086(6) -0.0026(11) 0.5692(6) 0.198 Uiso 0.70 calc PR 1
H21C H 0.3420(6) 0.0263(11) 0.5733(6) 0.198 Uiso 0.70 calc PR 1
C19' C 0.4312(15) 0.1099(39) 0.5258(21) 0.214(23) Uiso 0.30 d PD 2
H19D H 0.4188(15) 0.1517(39) 0.5627(21) 0.321 Uiso 0.30 calc PR 2
H19E H 0.4559(15) 0.1512(39) 0.4979(21) 0.321 Uiso 0.30 calc PR 2
H19F H 0.4525(15) 0.0497(39) 0.5419(21) 0.321 Uiso 0.30 calc PR 2
C20' C 0.3936(21) 0.0070(37) 0.4273(17) 0.214(29) Uiso 0.30 d PD 2
H20D H 0.3583(21) -0.0135(37) 0.4045(17) 0.321 Uiso 0.30 calc PR 2
H20E H 0.4144(21) -0.0547(37) 0.4419(17) 0.321 Uiso 0.30 calc PR 2
H20F H 0.4178(21) 0.0468(37) 0.3979(17) 0.321 Uiso 0.30 calc PR 2
C21' C 0.3395(18) 0.0044(33) 0.5334(19) 0.196(20) Uiso 0.30 d PD 2
H21D H 0.3055(18) -0.0193(33) 0.5092(19) 0.294 Uiso 0.30 calc PR 2
H21E H 0.3275(18) 0.0456(33) 0.5707(19) 0.294 Uiso 0.30 calc PR 2
H21F H 0.3616(18) -0.0553(33) 0.5486(19) 0.294 Uiso 0.30 calc PR 2
C22 C 0.0969(3) 0.2920(5) 0.5544(3) 0.078(2) Uani 1 d . .
H22A H 0.1202(3) 0.3046(5) 0.5148(3) 0.093 Uiso 1 calc R .
C23 C 0.1117(5) 0.1807(6) 0.5804(4) 0.127(3) Uani 1 d . .
H23A H 0.1009(5) 0.1295(6) 0.5474(4) 0.191 Uiso 1 calc R .
H23B H 0.0903(5) 0.1674(6) 0.6202(4) 0.191 Uiso 1 calc R .
H23C H 0.1529(5) 0.1760(6) 0.5897(4) 0.191 Uiso 1 calc R .
C24 C 0.0315(3) 0.2988(7) 0.5341(4) 0.109(3) Uani 1 d . .
H24A H 0.0227(3) 0.2455(7) 0.5018(4) 0.164 Uiso 1 calc R .
H24B H 0.0235(3) 0.3669(7) 0.5154(4) 0.164 Uiso 1 calc R .
H24C H 0.0077(3) 0.2884(7) 0.5724(4) 0.164 Uiso 1 calc R .
C25 C 0.2355(2) 0.5638(4) 0.6559(2) 0.0584(13) Uani 1 d . .
H25A H 0.2516(2) 0.5642(4) 0.6111(2) 0.070 Uiso 1 calc R .
C26 C 0.2281(3) 0.6774(5) 0.6781(3) 0.088(2) Uani 1 d . .
H26A H 0.2655(3) 0.7120(5) 0.6785(3) 0.132 Uiso 1 calc R .
H26B H 0.2121(3) 0.6788(5) 0.7219(3) 0.132 Uiso 1 calc R .
H26C H 0.2020(3) 0.7132(5) 0.6480(3) 0.132 Uiso 1 calc R .
C27 C 0.2788(3) 0.5073(6) 0.7015(3) 0.095(2) Uani 1 d . .
H27A H 0.3152(3) 0.5452(6) 0.7028(3) 0.142 Uiso 1 calc R .
H27B H 0.2854(3) 0.4374(6) 0.6852(3) 0.142 Uiso 1 calc R .
H27C H 0.2631(3) 0.5035(6) 0.7454(3) 0.142 Uiso 1 calc R .
C31 C 0.3158(2) 0.6238(4) 0.4462(2) 0.0463(10) Uani 1 d . .
C32 C 0.3760(2) 0.6286(5) 0.4682(2) 0.0576(12) Uani 1 d . .
C33 C 0.4172(2) 0.6562(5) 0.4222(3) 0.070(2) Uani 1 d . .
H33A H 0.4563(2) 0.6548(5) 0.4359(3) 0.084 Uiso 1 calc R .
C34 C 0.4057(2) 0.6861(5) 0.3573(3) 0.070(2) Uani 1 d . .
C35 C 0.3480(2) 0.6904(4) 0.3386(3) 0.0593(13) Uani 1 d . .
H35A H 0.3381(2) 0.7148(4) 0.2964(3) 0.071 Uiso 1 calc R .
C36 C 0.3031(2) 0.6588(4) 0.3818(2) 0.0482(11) Uani 1 d . .
C37 C 0.2444(2) 0.6734(4) 0.3575(2) 0.0455(10) Uani 1 d . .
H37A H 0.2404(2) 0.7129(4) 0.3188(2) 0.055 Uiso 1 calc R .
C38 C 0.1443(2) 0.6850(3) 0.3516(2) 0.0409(9) Uani 1 d . .
C39 C 0.1263(2) 0.7836(4) 0.3741(2) 0.0489(11) Uani 1 d . .
C40 C 0.0777(2) 0.8287(4) 0.3425(3) 0.0561(12) Uani 1 d . .
H40A H 0.0640(2) 0.8935(4) 0.3571(3) 0.067 Uiso 1 calc R .
C41 C 0.0498(2) 0.7804(4) 0.2906(3) 0.0599(13) Uani 1 d . .
H41A H 0.0180(2) 0.8131(4) 0.2698(3) 0.072 Uiso 1 calc R .
C42 C 0.0684(2) 0.6837(4) 0.2689(2) 0.0567(12) Uani 1 d . .
H42A H 0.0488(2) 0.6512(4) 0.2338(2) 0.068 Uiso 1 calc R .
C43 C 0.1165(2) 0.6329(4) 0.2988(2) 0.0456(10) Uani 1 d . .
C44 C 0.3926(2) 0.6062(6) 0.5407(3) 0.076(2) Uani 1 d . .
C45 C 0.3614(3) 0.6847(6) 0.5841(3) 0.088(2) Uani 1 d . .
H45A H 0.3720(3) 0.7548(6) 0.5712(3) 0.132 Uiso 1 calc R .
H45B H 0.3726(3) 0.6734(6) 0.6296(3) 0.132 Uiso 1 calc R .
H45C H 0.3198(3) 0.6757(6) 0.5791(3) 0.132 Uiso 1 calc R .
C46 C 0.3772(3) 0.4926(5) 0.5593(3) 0.082(2) Uani 1 d . .
H46A H 0.3977(3) 0.4449(5) 0.5309(3) 0.124 Uiso 1 calc R .
H46B H 0.3358(3) 0.4821(5) 0.5541(3) 0.124 Uiso 1 calc R .
H46C H 0.3885(3) 0.4798(5) 0.6046(3) 0.124 Uiso 1 calc R .
C47 C 0.4595(3) 0.6185(8) 0.5535(4) 0.114(3) Uani 1 d U .
H47A H 0.4803(3) 0.5693(8) 0.5264(4) 0.171 Uiso 1 calc R .
H47B H 0.4682(3) 0.6049(8) 0.5994(4) 0.171 Uiso 1 calc R .
H47C H 0.4712(3) 0.6889(8) 0.5426(4) 0.171 Uiso 1 calc R .
C48 C 0.4556(2) 0.7115(6) 0.3086(3) 0.093(2) Uani 1 d D .
C49 C 0.4929(6) 0.6109(11) 0.2997(7) 0.127(5) Uani 0.60 d PDU 1
H49A H 0.5052(6) 0.5850(11) 0.3424(7) 0.190 Uiso 0.60 calc PR 1
H49B H 0.5267(6) 0.6270(11) 0.2738(7) 0.190 Uiso 0.60 calc PR 1
H49C H 0.4698(6) 0.5581(11) 0.2774(7) 0.190 Uiso 0.60 calc PR 1
C50 C 0.4984(6) 0.7894(12) 0.3432(7) 0.125(5) Uani 0.60 d PDU 1
H50A H 0.5112(6) 0.7606(12) 0.3850(7) 0.188 Uiso 0.60 calc PR 1
H50B H 0.4789(6) 0.8552(12) 0.3505(7) 0.188 Uiso 0.60 calc PR 1
H50C H 0.5318(6) 0.8007(12) 0.3155(7) 0.188 Uiso 0.60 calc PR 1
C51 C 0.4360(5) 0.7534(13) 0.2458(6) 0.115(4) Uani 0.60 d PDU 1
H51A H 0.4131(5) 0.8156(13) 0.2531(6) 0.173 Uiso 0.60 calc PR 1
H51B H 0.4125(5) 0.7018(13) 0.2230(6) 0.173 Uiso 0.60 calc PR 1
H51C H 0.4693(5) 0.7708(13) 0.2194(6) 0.173 Uiso 0.60 calc PR 1
C49' C 0.5139(8) 0.6765(18) 0.3309(11) 0.117(7) Uiso 0.40 d PD 2
H49D H 0.5126(8) 0.6029(18) 0.3415(11) 0.175 Uiso 0.40 calc PR 2
H49E H 0.5256(8) 0.7158(18) 0.3695(11) 0.175 Uiso 0.40 calc PR 2
H49F H 0.5415(8) 0.6881(18) 0.2962(11) 0.175 Uiso 0.40 calc PR 2
C50' C 0.4518(10) 0.8262(13) 0.2903(12) 0.127(8) Uiso 0.40 d PD 2
H50D H 0.4125(10) 0.8427(13) 0.2764(12) 0.190 Uiso 0.40 calc PR 2
H50E H 0.4783(10) 0.8406(13) 0.2548(12) 0.190 Uiso 0.40 calc PR 2
H50F H 0.4623(10) 0.8684(13) 0.3281(12) 0.190 Uiso 0.40 calc PR 2
C51' C 0.4416(9) 0.6517(16) 0.2412(9) 0.107(6) Uiso 0.40 d PD 2
H51D H 0.4036(9) 0.6725(16) 0.2249(9) 0.160 Uiso 0.40 calc PR 2
H51E H 0.4420(9) 0.5771(16) 0.2489(9) 0.160 Uiso 0.40 calc PR 2
H51F H 0.4707(9) 0.6693(16) 0.2091(9) 0.160 Uiso 0.40 calc PR 2
C52 C 0.1586(3) 0.8441(4) 0.4276(3) 0.0626(13) Uani 1 d . .
H52A H 0.1837(3) 0.7943(4) 0.4518(3) 0.075 Uiso 1 calc R .
C53 C 0.1985(3) 0.9287(5) 0.3969(3) 0.087(2) Uani 1 d . .
H53A H 0.2186(3) 0.9663(5) 0.4317(3) 0.131 Uiso 1 calc R .
H53B H 0.1751(3) 0.9769(5) 0.3712(3) 0.131 Uiso 1 calc R .
H53C H 0.2266(3) 0.8954(5) 0.3688(3) 0.131 Uiso 1 calc R .
C54 C 0.1175(4) 0.8952(5) 0.4775(3) 0.093(2) Uani 1 d . .
H54A H 0.1402(4) 0.9325(5) 0.5103(3) 0.140 Uiso 1 calc R .
H54B H 0.0947(4) 0.8417(5) 0.4988(3) 0.140 Uiso 1 calc R .
H54C H 0.0918(4) 0.9435(5) 0.4549(3) 0.140 Uiso 1 calc R .
C55 C 0.1378(2) 0.5295(4) 0.2713(2) 0.0538(11) Uani 1 d . .
H55A H 0.1640(2) 0.4973(4) 0.3045(2) 0.065 Uiso 1 calc R .
C56 C 0.0875(3) 0.4520(5) 0.2569(3) 0.073(2) Uani 1 d . .
H56A H 0.1032(3) 0.3876(5) 0.2395(3) 0.109 Uiso 1 calc R .
H56B H 0.0610(3) 0.4824(5) 0.2249(3) 0.109 Uiso 1 calc R .
H56C H 0.0670(3) 0.4375(5) 0.2971(3) 0.109 Uiso 1 calc R .
C57 C 0.1732(3) 0.5481(5) 0.2081(3) 0.0719(15) Uani 1 d . .
H57A H 0.1865(3) 0.4818(5) 0.1911(3) 0.108 Uiso 1 calc R .
H57B H 0.2063(3) 0.5920(5) 0.2182(3) 0.108 Uiso 1 calc R .
H57C H 0.1488(3) 0.5821(5) 0.1754(3) 0.108 Uiso 1 calc R .
N60 N 0.1519(2) 0.6338(3) 0.5209(2) 0.0512(9) Uani 1 d . .
C61 C 0.1160(3) 0.6597(5) 0.5560(3) 0.0640(14) Uani 1 d . .
C62 C 0.0705(3) 0.6872(7) 0.6025(3) 0.112(3) Uani 1 d . .
H62A H 0.0383(3) 0.6392(7) 0.5975(3) 0.168 Uiso 1 d R .
H62B H 0.0572(3) 0.7576(7) 0.5938(3) 0.168 Uiso 1 d R .
H62C H 0.0858(3) 0.6830(7) 0.6470(3) 0.168 Uiso 1 d R .
N70 N 0.0282(4) 0.3818(8) 0.8756(4) 0.134(3) Uani 1 d . .
C71 C 0.0723(5) 0.3435(8) 0.8755(5) 0.109(3) Uani 1 d . .
C72 C 0.1287(6) 0.2966(7) 0.8730(6) 0.153(5) Uani 1 d . .
H72A H 0.1482(6) 0.3192(7) 0.8335(6) 0.230 Uiso 1 d R .
H72B H 0.1248(6) 0.2213(7) 0.8725(6) 0.230 Uiso 1 d R .
H72C H 0.1512(6) 0.3176(7) 0.9113(6) 0.230 Uiso 1 d R .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cr O2 90.26(14) . . ?
O1 Cr N60 175.4(2) . . ?
O2 Cr N60 92.96(15) . . ?
O1 Cr N2 92.48(13) . . ?
O2 Cr N2 86.90(13) . . ?
N60 Cr N2 90.91(14) . . ?
O1 Cr N1 90.62(14) . . ?
O2 Cr N1 91.76(14) . . ?
N60 Cr N1 86.06(14) . . ?
N2 Cr N1 176.62(14) . . ?
O1 Cr Cl 93.01(11) . . ?
O2 Cr Cl 175.83(10) . . ?
N60 Cr Cl 83.92(12) . . ?
N2 Cr Cl 90.37(10) . . ?
N1 Cr Cl 90.79(11) . . ?
C1 O1 Cr 130.7(3) . . ?
C31 O2 Cr 127.1(3) . . ?
C7 N1 C8 113.3(4) . . ?
C7 N1 Cr 120.2(3) . . ?
C8 N1 Cr 126.4(3) . . ?
C37 N2 C38 112.8(3) . . ?
C37 N2 Cr 120.6(3) . . ?
C38 N2 Cr 126.6(2) . . ?
O1 C1 C6 121.8(4) . . ?
O1 C1 C2 120.8(5) . . ?
C6 C1 C2 117.4(5) . . ?
C3 C2 C1 117.3(6) . . ?
C3 C2 C14 120.3(5) . . ?
C1 C2 C14 122.3(5) . . ?
C2 C3 C4 126.3(6) . . ?
C5 C4 C3 116.1(6) . . ?
C5 C4 C18 122.1(8) . . ?
C3 C4 C18 121.8(7) . . ?
C4 C5 C6 120.7(7) . . ?
C1 C6 C5 122.1(5) . . ?
C1 C6 C7 124.0(4) . . ?
C5 C6 C7 113.8(5) . . ?
N1 C7 C6 129.3(5) . . ?
C13 C8 C9 121.5(4) . . ?
C13 C8 N1 119.9(4) . . ?
C9 C8 N1 118.6(4) . . ?
C8 C9 C10 117.3(5) . . ?
C8 C9 C22 124.5(5) . . ?
C10 C9 C22 118.1(5) . . ?
C11 C10 C9 121.8(6) . . ?
C10 C11 C12 120.1(5) . . ?
C11 C12 C13 121.3(5) . . ?
C12 C13 C8 117.9(5) . . ?
C12 C13 C25 119.4(5) . . ?
C8 C13 C25 122.6(4) . . ?
C16 C14 C15 109.2(8) . . ?
C16 C14 C17 108.6(6) . . ?
C15 C14 C17 107.2(6) . . ?
C16 C14 C2 111.1(6) . . ?
C15 C14 C2 109.2(6) . . ?
C17 C14 C2 111.5(7) . . ?
C19' C18 C20' 113.5(18) . . ?
C21 C18 C20 112.7(10) . . ?
C19' C18 C4 111.6(21) . . ?
C21 C18 C4 114.5(7) . . ?
C20' C18 C4 111.1(23) . . ?
C20 C18 C4 109.9(7) . . ?
C19' C18 C21' 108.3(17) . . ?
C20' C18 C21' 107.2(16) . . ?
C4 C18 C21' 104.7(19) . . ?
C21 C18 C19 108.1(9) . . ?
C20 C18 C19 106.0(9) . . ?
C4 C18 C19 105.1(8) . . ?
C9 C22 C23 110.6(5) . . ?
C9 C22 C24 111.8(6) . . ?
C23 C22 C24 110.4(6) . . ?
C13 C25 C27 109.4(5) . . ?
C13 C25 C26 112.7(5) . . ?
C27 C25 C26 110.1(5) . . ?
O2 C31 C36 121.5(4) . . ?
O2 C31 C32 121.2(4) . . ?
C36 C31 C32 117.3(4) . . ?
C33 C32 C31 117.5(4) . . ?
C33 C32 C44 121.8(4) . . ?
C31 C32 C44 120.7(4) . . ?
C32 C33 C34 125.7(5) . . ?
C35 C34 C33 116.3(5) . . ?
C35 C34 C48 122.1(5) . . ?
C33 C34 C48 121.6(5) . . ?
C34 C35 C36 121.6(5) . . ?
C31 C36 C35 121.3(4) . . ?
C31 C36 C37 122.7(4) . . ?
C35 C36 C37 115.8(4) . . ?
N2 C37 C36 128.0(4) . . ?
C39 C38 C43 122.7(4) . . ?
C39 C38 N2 117.6(4) . . ?
C43 C38 N2 119.6(4) . . ?
C38 C39 C40 117.0(4) . . ?
C38 C39 C52 123.2(4) . . ?
C40 C39 C52 119.7(4) . . ?
C41 C40 C39 121.8(5) . . ?
C40 C41 C42 120.2(5) . . ?
C41 C42 C43 121.3(5) . . ?
C38 C43 C42 117.0(4) . . ?
C38 C43 C55 123.1(4) . . ?
C42 C43 C55 119.8(4) . . ?
C45 C44 C46 111.6(5) . . ?
C45 C44 C32 108.5(5) . . ?
C46 C44 C32 110.7(5) . . ?
C45 C44 C47 107.9(6) . . ?
C46 C44 C47 106.4(6) . . ?
C32 C44 C47 111.8(5) . . ?
C49' C48 C50' 114.6(12) . . ?
C51 C48 C49 111.6(9) . . ?
C51 C48 C34 114.3(6) . . ?
C49' C48 C34 114.5(10) . . ?
C50' C48 C34 108.5(11) . . ?
C49 C48 C34 108.2(7) . . ?
C51 C48 C50 110.3(9) . . ?
C49 C48 C50 103.6(8) . . ?
C34 C48 C50 108.2(7) . . ?
C49' C48 C51' 106.8(11) . . ?
C50' C48 C51' 104.1(10) . . ?
C34 C48 C51' 107.6(9) . . ?
C39 C52 C54 112.9(5) . . ?
C39 C52 C53 110.7(5) . . ?
C54 C52 C53 109.8(5) . . ?
C43 C55 C57 110.3(4) . . ?
C43 C55 C56 112.5(4) . . ?
C57 C55 C56 109.9(4) . . ?
C61 N60 Cr 156.8(5) . . ?
N60 C61 C62 176.9(6) . . ?
N70 C71 C72 177.8(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr O1 1.917(3) . ?
Cr O2 1.949(3) . ?
Cr N60 2.089(4) . ?
Cr N2 2.098(3) . ?
Cr N1 2.102(4) . ?
Cr Cl 2.3204(13) . ?
O1 C1 1.310(6) . ?
O2 C31 1.323(5) . ?
N1 C7 1.283(6) . ?
N1 C8 1.466(5) . ?
N2 C37 1.287(5) . ?
N2 C38 1.463(5) . ?
C1 C6 1.409(8) . ?
C1 C2 1.437(7) . ?
C2 C3 1.381(9) . ?
C2 C14 1.547(10) . ?
C3 C4 1.391(11) . ?
C4 C5 1.385(9) . ?
C4 C18 1.543(9) . ?
C5 C6 1.413(7) . ?
C6 C7 1.438(7) . ?
C8 C13 1.398(7) . ?
C8 C9 1.398(7) . ?
C9 C10 1.404(8) . ?
C9 C22 1.491(8) . ?
C10 C11 1.356(9) . ?
C11 C12 1.369(9) . ?
C12 C13 1.395(7) . ?
C13 C25 1.505(7) . ?
C14 C16 1.514(10) . ?
C14 C15 1.528(11) . ?
C14 C17 1.534(8) . ?
C18 C19' 1.50(2) . ?
C18 C21 1.502(13) . ?
C18 C20' 1.51(2) . ?
C18 C20 1.513(12) . ?
C18 C21' 1.57(2) . ?
C18 C19 1.591(13) . ?
C22 C23 1.543(10) . ?
C22 C24 1.544(10) . ?
C25 C27 1.521(8) . ?
C25 C26 1.521(8) . ?
C31 C36 1.399(7) . ?
C31 C32 1.440(6) . ?
C32 C33 1.376(7) . ?
C32 C44 1.533(7) . ?
C33 C34 1.385(8) . ?
C34 C35 1.367(7) . ?
C34 C48 1.547(7) . ?
C35 C36 1.412(7) . ?
C36 C37 1.432(6) . ?
C38 C39 1.395(6) . ?
C38 C43 1.399(6) . ?
C39 C40 1.397(7) . ?
C39 C52 1.508(7) . ?
C40 C41 1.364(8) . ?
C41 C42 1.374(8) . ?
C42 C43 1.402(7) . ?
C43 C55 1.509(7) . ?
C44 C45 1.511(10) . ?
C44 C46 1.532(9) . ?
C44 C47 1.552(8) . ?
C48 C51 1.441(12) . ?
C48 C49' 1.467(15) . ?
C48 C50' 1.51(2) . ?
C48 C49 1.547(12) . ?
C48 C50 1.551(12) . ?
C48 C51' 1.586(15) . ?
C52 C54 1.529(8) . ?
C52 C53 1.544(8) . ?
C55 C57 1.537(7) . ?
C55 C56 1.538(7) . ?
N60 C61 1.138(6) . ?
C61 C62 1.451(8) . ?
N70 C71 1.117(13) . ?
C71 C72 1.420(14) . ?
