##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2011-08-28
_journal_date_accepted     2011-09-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue     10
_journal_page_first     m1393
_journal_page_last     m1393
_journal_paper_category     QM
_journal_coeditor_code     RZ2636
_publ_contact_author_name     'Dr. Kargar Hadi'
_publ_contact_author_address
;
Chemistry Department,
Payame Noor University,
Tehran 19395-4697,
I. R. of IRAN
;
_publ_contact_author_email     'hkargar@pnu.ac.ir'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
Aquachloridobis(2-ethoxy-6-formylphenolato-\k^2^<i>O</i>^1^,<i>O</i>^6^)\
chromium(III) acetonitrile hemisolvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Ghelenji, Safoora'
;
Department of Chemistry,
North Tehran Branch,
Islamic Azad University,
Tehran,
Iran
;
    'Kargar, Hadi'
;
Chemistry Department,
Payame Noor University,
Tehran 19395-4697,
I. R. of Iran
;
    'Sharafi, Zahra'
;
Department of Chemistry,
Marvdasht Branch,
Islamic Azad University,
Marvdasht,
Iran
;
    'Kia, Reza'
;
X-ray Crystallography Laboratory,
Plasma Physics Research Center,
Science and Research Branch,
Islamic Azad University,
Tehran,
Iran
and
Department of Chemistry,
Science and Research Branch,
Islamic Azad University,
Tehran,
Iran
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Aquachloridobis(2-ethoxy-6-formylphenolato-
\k^2^<i>O</i>^1^,<i>O</i>^6^)chromium(III) acetonitrile hemisolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H20 Cl Cr O7, 0.5(C2 H3 N)'
_chemical_formula_sum     'C19 H21.5 Cl1 Cr1 N0.5 O7'
_chemical_formula_iupac     '[Cr (C9 H9 O3)2 Cl (H2 O)], 0.5C2 H3 N'
_chemical_formula_weight     456.32
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     19.292(3)
_cell_length_b     10.1211(10)
_cell_length_c     20.953(3)
_cell_angle_alpha     90.00
_cell_angle_beta     91.824(11)
_cell_angle_gamma     90.00
_cell_volume     4089.1(10)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     1749
_cell_measurement_theta_min     2.23
_cell_measurement_theta_max     29.52
_cell_measurement_temperature     291(2)
_exptl_crystal_description     block
_exptl_crystal_colour     'dark-green'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     1.482
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1888
_exptl_absorpt_coefficient_mu     0.729
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
                              '[MULABS (Blessing, 1995) in PLATON (Spek, 2009)]'
_exptl_absorpt_correction_T_min     0.901
_exptl_absorpt_correction_T_max     1.000
_exptl_special_details
;
;
_diffrn_ambient_temperature     291(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Stoe IPDS 2T Image Plate'
_diffrn_measurement_method     \w
_diffrn_detector_area_resol_mean     '0.15 mm'
_diffrn_reflns_number     9374
_diffrn_reflns_av_R_equivalents     0.0702
_diffrn_reflns_av_sigmaI/netI     0.1486
_diffrn_reflns_theta_min     1.94
_diffrn_reflns_theta_max     27.00
_diffrn_reflns_theta_full     27.00
_diffrn_measured_fraction_theta_max     0.981
_diffrn_measured_fraction_theta_full     0.981
_diffrn_reflns_limit_h_min     -24
_diffrn_reflns_limit_h_max     24
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     26
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     4371
_reflns_number_gt     2108
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1399
_refine_ls_R_factor_gt     0.0508
_refine_ls_wR_factor_gt     0.0639
_refine_ls_wR_factor_ref     0.0784
_refine_ls_goodness_of_fit_ref     0.801
_refine_ls_restrained_S_all     0.801
_refine_ls_number_reflns     4371
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[\s^2^(Fo^2^)+(0.0193P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.265
_refine_diff_density_min     -0.326
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cl' 'Cl' 0.1484 0.1585
                         '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'
    'Cr' 'Cr' 0.3209 0.6236
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'X-AREA (Stoe & Cie, 2009)'
_computing_cell_refinement     'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction     'X-AREA (Stoe & Cie, 2009)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
                                 'SHELXTL (Sheldrick, 2008) PLATON (Spek, 2009)'
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cr Cr1 0.64593(2) 1.32691(7) 0.04499(3) 0.03258(17) Uani d . 1 1 . .
    Cl Cl1 0.61724(4) 1.48966(12) 0.11688(5) 0.0500(3) Uani d . 1 1 . .
    O O1 0.72440(10) 1.2660(3) 0.09641(12) 0.0352(7) Uani d . 1 1 . .
    O O2 0.58449(11) 1.2011(3) 0.08794(13) 0.0421(8) Uani d . 1 1 . .
    O O3 0.70720(10) 1.4377(3) -0.00154(12) 0.0343(7) Uani d . 1 1 . .
    O O4 0.56652(10) 1.3822(3) -0.01146(13) 0.0395(7) Uani d . 1 1 . .
    O O5 0.84236(11) 1.2384(3) 0.15669(13) 0.0506(8) Uani d . 1 1 . .
    O O6 0.80992(11) 1.5786(3) -0.04008(14) 0.0460(8) Uani d . 1 1 . .
    C C1 0.72533(16) 1.1870(4) 0.14529(18) 0.0325(9) Uani d . 1 1 . .
    C C2 0.78879(17) 1.1670(4) 0.18084(19) 0.0386(10) Uani d . 1 1 . .
    C C3 0.7924(2) 1.0838(5) 0.2312(2) 0.0556(13) Uani d . 1 1 . .
    H H3A 0.8347 1.0717 0.2528 0.067 Uiso calc R 1 1 . .
    C C4 0.7343(2) 1.0156(5) 0.2516(2) 0.0632(14) Uani d . 1 1 . .
    H H4A 0.7378 0.9601 0.2870 0.076 Uiso calc R 1 1 . .
    C C5 0.6731(2) 1.0311(5) 0.2196(2) 0.0543(13) Uani d . 1 1 . .
    H H5A 0.6345 0.9839 0.2323 0.065 Uiso calc R 1 1 . .
    C C6 0.66667(19) 1.1183(4) 0.16681(19) 0.0385(10) Uani d . 1 1 . .
    C C7 0.60077(19) 1.1291(4) 0.1337(2) 0.0455(12) Uani d . 1 1 . .
    H H7A 0.5658 1.0750 0.1485 0.055 Uiso calc R 1 1 . .
    C C8 0.90836(18) 1.2297(5) 0.1897(2) 0.0581(14) Uani d . 1 1 . .
    H H8A 0.9267 1.1407 0.1870 0.070 Uiso calc R 1 1 . .
    H H8B 0.9039 1.2522 0.2344 0.070 Uiso calc R 1 1 . .
    C C9 0.95559(18) 1.3257(6) 0.1581(2) 0.0790(17) Uani d . 1 1 . .
    H H9A 1.0012 1.3198 0.1775 0.118 Uiso calc R 1 1 . .
    H H9B 0.9381 1.4138 0.1630 0.118 Uiso calc R 1 1 . .
    H H9C 0.9576 1.3050 0.1135 0.118 Uiso calc R 1 1 . .
    C C10 0.69152(17) 1.5300(4) -0.04271(19) 0.0330(10) Uani d . 1 1 . .
    C C11 0.74590(19) 1.6113(4) -0.0648(2) 0.0415(11) Uani d . 1 1 . .
    C C12 0.7323(2) 1.7116(5) -0.1067(2) 0.0640(15) Uani d . 1 1 . .
    H H12A 0.7684 1.7646 -0.1200 0.077 Uiso calc R 1 1 . .
    C C13 0.6644(2) 1.7360(5) -0.1301(2) 0.0764(17) Uani d . 1 1 . .
    H H13A 0.6555 1.8044 -0.1589 0.092 Uiso calc R 1 1 . .
    C C14 0.6121(2) 1.6586(5) -0.1102(2) 0.0625(14) Uani d . 1 1 . .
    H H14A 0.5671 1.6753 -0.1255 0.075 Uiso calc R 1 1 . .
    C C15 0.62361(17) 1.5546(4) -0.06753(19) 0.0381(11) Uani d . 1 1 . .
    C C16 0.56650(17) 1.4756(5) -0.04983(19) 0.0400(11) Uani d . 1 1 . .
    H H16A 0.5239 1.4965 -0.0693 0.048 Uiso calc R 1 1 . .
    C C17 0.86615(18) 1.6679(5) -0.0508(2) 0.0595(13) Uani d . 1 1 . .
    H H17A 0.8541 1.7563 -0.0371 0.071 Uiso calc R 1 1 . .
    H H17B 0.8761 1.6707 -0.0958 0.071 Uiso calc R 1 1 . .
    C C18 0.92803(19) 1.6186(5) -0.0130(2) 0.0718(17) Uani d . 1 1 . .
    H H18A 0.9666 1.6765 -0.0192 0.108 Uiso calc R 1 1 . .
    H H18B 0.9395 1.5312 -0.0269 0.108 Uiso calc R 1 1 . .
    H H18C 0.9176 1.6166 0.0315 0.108 Uiso calc R 1 1 . .
    O O1W 0.66200(9) 1.1806(3) -0.01853(11) 0.0375(7) Uani d . 1 1 . .
    H H1W1 0.6804 1.1980 -0.0537 0.056 Uiso d R 1 1 . .
    H H2W1 0.6804 1.1082 -0.0071 0.056 Uiso d R 1 1 . .
    N N1 0.5000 1.8521(9) -0.2500 0.123(3) Uani d S 1 2 . .
    C C19 0.5000 1.5944(10) -0.2500 0.137(4) Uani d S 1 2 . .
    H H19A 0.5241 1.5628 -0.2864 0.206 Uiso calc PR 0.50 1 . .
    H H19B 0.4531 1.5628 -0.2520 0.206 Uiso calc PR 0.50 1 . .
    H H19C 0.5229 1.5628 -0.2116 0.206 Uiso calc PR 0.50 1 . .
    C C20 0.5000 1.7396(12) -0.2500 0.076(3) Uani d S 1 2 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cr1 0.0213(2) 0.0403(4) 0.0361(4) -0.0020(3) -0.0004(2) 0.0045(4)
    Cl1 0.0440(5) 0.0546(8) 0.0511(7) 0.0016(5) -0.0026(5) -0.0124(7)
    O1 0.0267(11) 0.0417(18) 0.0369(17) -0.0002(11) -0.0029(11) 0.0143(15)
    O2 0.0327(13) 0.050(2) 0.0435(18) -0.0103(13) 0.0052(13) 0.0062(17)
    O3 0.0236(11) 0.0380(18) 0.0412(17) 0.0020(11) -0.0011(11) 0.0118(15)
    O4 0.0241(12) 0.052(2) 0.0426(18) 0.0052(12) -0.0045(12) 0.0019(16)
    O5 0.0360(13) 0.067(2) 0.0477(18) 0.0003(13) -0.0122(13) 0.0142(18)
    O6 0.0334(13) 0.0396(18) 0.065(2) -0.0062(12) 0.0060(13) 0.0103(17)
    C1 0.0390(18) 0.030(3) 0.029(2) 0.0044(19) 0.0030(17) -0.005(2)
    C2 0.0449(19) 0.038(3) 0.033(2) 0.007(2) -0.0006(18) 0.003(2)
    C3 0.064(3) 0.058(3) 0.045(3) 0.015(2) -0.001(2) 0.009(3)
    C4 0.098(4) 0.049(3) 0.042(3) 0.017(3) 0.004(3) 0.021(3)
    C5 0.071(3) 0.042(3) 0.050(3) -0.006(2) 0.018(2) 0.008(3)
    C6 0.050(2) 0.037(3) 0.029(2) -0.0024(19) 0.008(2) -0.001(2)
    C7 0.047(2) 0.044(3) 0.047(3) -0.017(2) 0.021(2) -0.003(3)
    C8 0.047(2) 0.069(4) 0.057(3) 0.013(2) -0.018(2) -0.015(3)
    C9 0.043(2) 0.113(5) 0.080(4) -0.012(3) -0.011(2) 0.000(4)
    C10 0.0368(19) 0.029(2) 0.033(2) 0.0052(17) 0.0041(18) -0.003(2)
    C11 0.048(2) 0.032(3) 0.044(3) -0.0016(19) 0.005(2) 0.004(2)
    C12 0.064(3) 0.054(4) 0.075(4) 0.004(2) 0.017(3) 0.020(3)
    C13 0.083(3) 0.065(4) 0.081(4) 0.015(3) 0.003(3) 0.047(3)
    C14 0.061(3) 0.066(4) 0.059(3) 0.017(3) -0.011(2) 0.015(3)
    C15 0.039(2) 0.044(3) 0.031(2) 0.0149(18) -0.0003(18) 0.009(2)
    C16 0.0324(19) 0.056(3) 0.031(3) 0.013(2) -0.0046(18) -0.008(3)
    C17 0.055(2) 0.041(3) 0.084(4) -0.012(2) 0.025(2) -0.007(3)
    C18 0.045(2) 0.072(4) 0.098(4) -0.022(2) 0.006(3) -0.023(3)
    O1W 0.0300(11) 0.0395(17) 0.0432(16) 0.0016(12) 0.0049(11) 0.0037(16)
    N1 0.144(6) 0.099(8) 0.129(8) 0.000 0.057(5) 0.000
    C19 0.216(11) 0.097(10) 0.100(9) 0.000 0.009(7) 0.000
    C20 0.078(5) 0.107(8) 0.043(5) 0.000 0.023(4) 0.000
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    Cr1 O3 . 1.918(2) ?
    Cr1 O1 . 1.931(2) ?
    Cr1 O2 . 1.976(3) ?
    Cr1 O4 . 1.986(3) ?
    Cr1 O1W . 2.021(3) ?
    Cr1 Cl1 . 2.3112(13) ?
    O1 C1 . 1.299(4) ?
    O2 C7 . 1.237(5) ?
    O3 C10 . 1.301(4) ?
    O4 C16 . 1.242(4) ?
    O5 C2 . 1.371(4) ?
    O5 C8 . 1.433(4) ?
    O6 C11 . 1.365(4) ?
    O6 C17 . 1.435(4) ?
    C1 C6 . 1.414(5) ?
    C1 C2 . 1.427(5) ?
    C2 C3 . 1.349(5) ?
    C3 C4 . 1.395(5) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.349(6) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.418(6) ?
    C5 H5A . 0.9300 ?
    C6 C7 . 1.433(5) ?
    C7 H7A . 0.9300 ?
    C8 C9 . 1.501(6) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 H9A . 0.9600 ?
    C9 H9B . 0.9600 ?
    C9 H9C . 0.9600 ?
    C10 C15 . 1.416(5) ?
    C10 C11 . 1.422(5) ?
    C11 C12 . 1.361(6) ?
    C12 C13 . 1.406(6) ?
    C12 H12A . 0.9300 ?
    C13 C14 . 1.354(6) ?
    C13 H13A . 0.9300 ?
    C14 C15 . 1.395(6) ?
    C14 H14A . 0.9300 ?
    C15 C16 . 1.420(5) ?
    C16 H16A . 0.9300 ?
    C17 C18 . 1.497(6) ?
    C17 H17A . 0.9700 ?
    C17 H17B . 0.9700 ?
    C18 H18A . 0.9600 ?
    C18 H18B . 0.9600 ?
    C18 H18C . 0.9600 ?
    O1W H1W1 . 0.8475 ?
    O1W H2W1 . 0.8459 ?
    N1 C20 . 1.138(11) ?
    C19 C20 . 1.470(12) ?
    C19 H19A . 0.9600 ?
    C19 H19B . 0.9600 ?
    C19 H19C . 0.9600 ?
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
    O3 Cr1 O1 . . 89.17(10) ?
    O3 Cr1 O2 . . 175.31(12) ?
    O1 Cr1 O2 . . 90.64(11) ?
    O3 Cr1 O4 . . 90.51(11) ?
    O1 Cr1 O4 . . 176.86(12) ?
    O2 Cr1 O4 . . 89.43(11) ?
    O3 Cr1 O1W . . 89.06(10) ?
    O1 Cr1 O1W . . 89.98(10) ?
    O2 Cr1 O1W . . 86.25(10) ?
    O4 Cr1 O1W . . 86.89(10) ?
    O3 Cr1 Cl1 . . 94.52(9) ?
    O1 Cr1 Cl1 . . 93.64(9) ?
    O2 Cr1 Cl1 . . 90.16(8) ?
    O4 Cr1 Cl1 . . 89.50(8) ?
    O1W Cr1 Cl1 . . 174.93(6) ?
    C1 O1 Cr1 . . 128.9(2) ?
    C7 O2 Cr1 . . 126.3(2) ?
    C10 O3 Cr1 . . 128.5(2) ?
    C16 O4 Cr1 . . 125.8(2) ?
    C2 O5 C8 . . 117.3(3) ?
    C11 O6 C17 . . 117.9(3) ?
    O1 C1 C6 . . 124.3(3) ?
    O1 C1 C2 . . 119.3(3) ?
    C6 C1 C2 . . 116.5(4) ?
    C3 C2 O5 . . 126.6(4) ?
    C3 C2 C1 . . 121.2(4) ?
    O5 C2 C1 . . 112.1(3) ?
    C2 C3 C4 . . 121.8(4) ?
    C2 C3 H3A . . 119.1 ?
    C4 C3 H3A . . 119.1 ?
    C5 C4 C3 . . 119.3(4) ?
    C5 C4 H4A . . 120.4 ?
    C3 C4 H4A . . 120.4 ?
    C4 C5 C6 . . 120.9(4) ?
    C4 C5 H5A . . 119.6 ?
    C6 C5 H5A . . 119.6 ?
    C1 C6 C5 . . 120.3(4) ?
    C1 C6 C7 . . 121.0(4) ?
    C5 C6 C7 . . 118.6(4) ?
    O2 C7 C6 . . 128.3(4) ?
    O2 C7 H7A . . 115.9 ?
    C6 C7 H7A . . 115.9 ?
    O5 C8 C9 . . 106.8(4) ?
    O5 C8 H8A . . 110.4 ?
    C9 C8 H8A . . 110.4 ?
    O5 C8 H8B . . 110.4 ?
    C9 C8 H8B . . 110.4 ?
    H8A C8 H8B . . 108.6 ?
    C8 C9 H9A . . 109.5 ?
    C8 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C8 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    O3 C10 C15 . . 124.2(3) ?
    O3 C10 C11 . . 118.2(3) ?
    C15 C10 C11 . . 117.6(4) ?
    C12 C11 O6 . . 125.4(4) ?
    C12 C11 C10 . . 120.8(4) ?
    O6 C11 C10 . . 113.9(4) ?
    C11 C12 C13 . . 121.0(4) ?
    C11 C12 H12A . . 119.5 ?
    C13 C12 H12A . . 119.5 ?
    C14 C13 C12 . . 119.1(5) ?
    C14 C13 H13A . . 120.5 ?
    C12 C13 H13A . . 120.5 ?
    C13 C14 C15 . . 121.9(4) ?
    C13 C14 H14A . . 119.0 ?
    C15 C14 H14A . . 119.0 ?
    C14 C15 C10 . . 119.7(4) ?
    C14 C15 C16 . . 118.9(4) ?
    C10 C15 C16 . . 121.5(4) ?
    O4 C16 C15 . . 127.9(4) ?
    O4 C16 H16A . . 116.1 ?
    C15 C16 H16A . . 116.1 ?
    O6 C17 C18 . . 107.5(4) ?
    O6 C17 H17A . . 110.2 ?
    C18 C17 H17A . . 110.2 ?
    O6 C17 H17B . . 110.2 ?
    C18 C17 H17B . . 110.2 ?
    H17A C17 H17B . . 108.5 ?
    C17 C18 H18A . . 109.5 ?
    C17 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C17 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    Cr1 O1W H1W1 . . 119.9 ?
    Cr1 O1W H2W1 . . 121.3 ?
    H1W1 O1W H2W1 . . 104.1 ?
    C20 C19 H19A . . 109.5 ?
    C20 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    C20 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    N1 C20 C19 . . 180.000(5) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O3 Cr1 O1 C1 . . . . 175.8(3) ?
    O2 Cr1 O1 C1 . . . . -8.9(3) ?
    O1W Cr1 O1 C1 . . . . -95.1(3) ?
    Cl1 Cr1 O1 C1 . . . . 81.3(3) ?
    O1 Cr1 O2 C7 . . . . 5.5(3) ?
    O4 Cr1 O2 C7 . . . . -177.6(3) ?
    O1W Cr1 O2 C7 . . . . 95.5(3) ?
    Cl1 Cr1 O2 C7 . . . . -88.1(3) ?
    O1 Cr1 O3 C10 . . . . -169.9(3) ?
    O4 Cr1 O3 C10 . . . . 13.2(3) ?
    O1W Cr1 O3 C10 . . . . 100.1(3) ?
    Cl1 Cr1 O3 C10 . . . . -76.3(3) ?
    O3 Cr1 O4 C16 . . . . -12.4(3) ?
    O2 Cr1 O4 C16 . . . . 172.3(3) ?
    O1W Cr1 O4 C16 . . . . -101.4(3) ?
    Cl1 Cr1 O4 C16 . . . . 82.1(3) ?
    Cr1 O1 C1 C6 . . . . 6.6(5) ?
    Cr1 O1 C1 C2 . . . . -172.9(3) ?
    C8 O5 C2 C3 . . . . -3.3(6) ?
    C8 O5 C2 C1 . . . . 178.0(3) ?
    O1 C1 C2 C3 . . . . -178.7(4) ?
    C6 C1 C2 C3 . . . . 1.7(6) ?
    O1 C1 C2 O5 . . . . 0.0(5) ?
    C6 C1 C2 O5 . . . . -179.5(3) ?
    O5 C2 C3 C4 . . . . -179.8(4) ?
    C1 C2 C3 C4 . . . . -1.2(7) ?
    C2 C3 C4 C5 . . . . 1.2(7) ?
    C3 C4 C5 C6 . . . . -1.8(7) ?
    O1 C1 C6 C5 . . . . 178.2(4) ?
    C2 C1 C6 C5 . . . . -2.3(5) ?
    O1 C1 C6 C7 . . . . 1.9(6) ?
    C2 C1 C6 C7 . . . . -178.6(4) ?
    C4 C5 C6 C1 . . . . 2.4(6) ?
    C4 C5 C6 C7 . . . . 178.8(4) ?
    Cr1 O2 C7 C6 . . . . 0.1(6) ?
    C1 C6 C7 O2 . . . . -5.5(6) ?
    C5 C6 C7 O2 . . . . 178.2(4) ?
    C2 O5 C8 C9 . . . . -174.6(3) ?
    Cr1 O3 C10 C15 . . . . -8.8(5) ?
    Cr1 O3 C10 C11 . . . . 171.7(3) ?
    C17 O6 C11 C12 . . . . 10.1(6) ?
    C17 O6 C11 C10 . . . . -169.6(3) ?
    O3 C10 C11 C12 . . . . -178.4(4) ?
    C15 C10 C11 C12 . . . . 2.1(6) ?
    O3 C10 C11 O6 . . . . 1.4(5) ?
    C15 C10 C11 O6 . . . . -178.1(3) ?
    O6 C11 C12 C13 . . . . 179.1(4) ?
    C10 C11 C12 C13 . . . . -1.2(7) ?
    C11 C12 C13 C14 . . . . 0.3(8) ?
    C12 C13 C14 C15 . . . . -0.5(8) ?
    C13 C14 C15 C10 . . . . 1.5(7) ?
    C13 C14 C15 C16 . . . . -178.6(5) ?
    O3 C10 C15 C14 . . . . 178.2(4) ?
    C11 C10 C15 C14 . . . . -2.3(6) ?
    O3 C10 C15 C16 . . . . -1.6(6) ?
    C11 C10 C15 C16 . . . . 177.9(4) ?
    Cr1 O4 C16 C15 . . . . 7.5(6) ?
    C14 C15 C16 O4 . . . . -177.8(4) ?
    C10 C15 C16 O4 . . . . 2.0(6) ?
    C11 O6 C17 C18 . . . . 173.5(4) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1W H1W1 O1 7_675 0.85 2.100 2.826(3) 143.00 y
    O1W H1W1 O5 7_675 0.85 2.280 3.007(4) 144.00 y
    O1W H2W1 O3 7_675 0.85 2.220 2.813(3) 127.00 y
    O1W H2W1 O6 7_675 0.85 2.140 2.940(4) 158.00 y
    C7 H7A N1 5_685 0.93 2.62 3.171(4) 119 y
    C19 H19A Cl1 6_585 0.96 2.80 3.745(3) 167 n