#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/58/7015858.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_7015858
loop_
_publ_author_name
'Batchelor, Luke J.'
'Sander, Mario'
'Tuna, Floriana'
'Helliwell, Madeleine'
'Moro, Fabrizio'
'van Slageren, Joris'
'Burzurí, Enrique'
'Montero, Oscar'
'Evangelisti, Marco'
'Luis, Fernando'
'McInnes, Eric J. L.'
_publ_section_title
;
 Chromium(iii) stars and butterflies: synthesis, structural and
 magnetic studies of tetrametallic clusters.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5278
_journal_page_last               5284
_journal_paper_doi               10.1039/c1dt10172b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H48 Cl6 Cr4 N6 O6, 2(C3 H5 N)'
_chemical_formula_sum            'C30 H58 Cl6 Cr4 N8 O6'
_chemical_formula_weight         1047.54
_chemical_name_common            '[Cr4(tmp)2Cl6(Pr-iac)2].2EtCN'
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.134(2)
_cell_length_b                   16.530(3)
_cell_length_c                   13.389(3)
_cell_measurement_reflns_used    2031
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.36
_cell_volume                     2233.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12813
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0214P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                2865
_reflns_number_total             4566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10172b.txt
_cod_data_source_block           brepw52m
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7015858
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.47716(5) 0.13800(3) 0.90330(5) 0.02262(16) Uani 1 1 d . . .
Cr2 Cr 0.58465(5) 0.04284(3) 1.08990(5) 0.02052(16) Uani 1 1 d . . .
Cl1 Cl 0.34905(8) 0.25089(5) 0.87690(8) 0.0304(2) Uani 1 1 d . . .
Cl2 Cl 0.77765(8) 0.11928(5) 1.10463(7) 0.0238(2) Uani 1 1 d . . .
Cl3 Cl 0.56661(8) 0.05579(5) 1.25968(7) 0.0269(2) Uani 1 1 d . . .
O1 O 0.57721(19) 0.03042(12) 0.93751(17) 0.0184(6) Uani 1 1 d . . .
O2 O 0.47483(19) 0.13734(12) 1.05096(18) 0.0202(6) Uani 1 1 d . . .
O3 O 0.3259(2) 0.06231(12) 0.89504(18) 0.0203(6) Uani 1 1 d . . .
N1 N 0.6421(3) 0.23866(18) 0.7419(3) 0.0301(8) Uani 1 1 d D A .
H1N H 0.677(3) 0.262(2) 0.699(2) 0.036 Uiso 1 1 d D . .
N2 N 0.6465(3) 0.20199(19) 0.9062(2) 0.0255(8) Uani 1 1 d D A .
H2N H 0.682(3) 0.204(2) 0.9608(18) 0.031 Uiso 1 1 d D . .
N3 N 0.5017(3) 0.12941(18) 0.7571(3) 0.0260(8) Uani 1 1 d D A .
H3N H 0.466(3) 0.0909(17) 0.729(3) 0.031 Uiso 1 1 d D . .
C1 C 0.6953(3) 0.2429(2) 0.8383(3) 0.0282(10) Uani 1 1 d . . .
C2 C 0.8144(4) 0.2970(2) 0.8566(4) 0.0470(13) Uani 0.62(3) 1 d P A 1
H2A H 0.8622 0.2966 0.7953 0.056 Uiso 0.62(3) 1 calc PR A 1
H2B H 0.7823 0.3529 0.8654 0.056 Uiso 0.62(3) 1 calc PR A 1
C3 C 0.9065(13) 0.2787(9) 0.9391(10) 0.051(4) Uani 0.62(3) 1 d P A 1
H3A H 0.9353 0.2223 0.9344 0.061 Uiso 0.62(3) 1 calc PR A 1
H3B H 0.8648 0.2865 1.0016 0.061 Uiso 0.62(3) 1 calc PR A 1
H3C H 0.9835 0.3145 0.9384 0.061 Uiso 0.62(3) 1 calc PR A 1
C2X C 0.8144(4) 0.2970(2) 0.8566(4) 0.0470(13) Uani 0.38(3) 1 d P A 2
H2X1 H 0.8243 0.3291 0.7953 0.056 Uiso 0.38(3) 1 calc PR A 2
H2X2 H 0.7993 0.3352 0.9113 0.056 Uiso 0.38(3) 1 calc PR A 2
C3X C 0.9359(17) 0.2530(12) 0.883(3) 0.067(8) Uani 0.38(3) 1 d P A 2
H3X1 H 1.0105 0.2909 0.8895 0.080 Uiso 0.38(3) 1 calc PR A 2
H3X2 H 0.9497 0.2133 0.8306 0.080 Uiso 0.38(3) 1 calc PR A 2
H3X3 H 0.9300 0.2249 0.9470 0.080 Uiso 0.38(3) 1 calc PR A 2
C4 C 0.5630(4) 0.1765(2) 0.6999(3) 0.0304(10) Uani 1 1 d . . .
C5 C 0.5617(4) 0.1673(2) 0.5901(3) 0.0402(11) Uani 0.556(15) 1 d P A 1
H5A H 0.5114 0.2130 0.5578 0.048 Uiso 0.556(15) 1 calc PR A 1
H5B H 0.6541 0.1716 0.5719 0.048 Uiso 0.556(15) 1 calc PR A 1
C6 C 0.5069(16) 0.0943(5) 0.5492(7) 0.064(5) Uani 0.556(15) 1 d P A 1
H6A H 0.5409 0.0485 0.5904 0.097 Uiso 0.556(15) 1 calc PR A 1
H6B H 0.5317 0.0876 0.4806 0.097 Uiso 0.556(15) 1 calc PR A 1
H6C H 0.4102 0.0962 0.5483 0.097 Uiso 0.556(15) 1 calc PR A 1
C5X C 0.5617(4) 0.1673(2) 0.5901(3) 0.0402(11) Uani 0.444(15) 1 d P A 2
H5X1 H 0.6028 0.2161 0.5633 0.048 Uiso 0.444(15) 1 calc PR A 2
H5X2 H 0.4682 0.1659 0.5614 0.048 Uiso 0.444(15) 1 calc PR A 2
C6X C 0.6300(19) 0.0951(6) 0.5529(8) 0.058(5) Uani 0.444(15) 1 d P A 2
H6X1 H 0.5908 0.0460 0.5785 0.070 Uiso 0.444(15) 1 calc PR A 2
H6X2 H 0.7243 0.0973 0.5763 0.070 Uiso 0.444(15) 1 calc PR A 2
H6X3 H 0.6198 0.0946 0.4794 0.070 Uiso 0.444(15) 1 calc PR A 2
C7 C 0.7478(3) -0.0784(2) 0.9326(3) 0.0215(9) Uani 1 1 d . . .
C8 C 0.8779(3) -0.0960(2) 0.8842(3) 0.0273(10) Uani 1 1 d . . .
H8A H 0.9438 -0.0547 0.9086 0.033 Uiso 1 1 calc R . .
H8B H 0.9118 -0.1491 0.9093 0.033 Uiso 1 1 calc R . .
C9 C 0.8719(3) -0.0975(2) 0.7711(3) 0.0401(11) Uani 1 1 d . . .
H9A H 0.8069 -0.1379 0.7450 0.060 Uiso 1 1 calc R . .
H9B H 0.9593 -0.1114 0.7502 0.060 Uiso 1 1 calc R . .
H9C H 0.8455 -0.0440 0.7446 0.060 Uiso 1 1 calc R . .
C10 C 0.6976(3) 0.00460(19) 0.8941(3) 0.0214(9) Uani 1 1 d . . .
H10A H 0.7679 0.0454 0.9101 0.026 Uiso 1 1 calc R . .
H10B H 0.6799 0.0023 0.8202 0.026 Uiso 1 1 calc R . .
C11 C 0.2167(3) 0.0778(2) 0.9538(3) 0.0246(9) Uani 1 1 d . . .
H11A H 0.1481 0.0360 0.9378 0.030 Uiso 1 1 calc R . .
H11B H 0.1775 0.1308 0.9336 0.030 Uiso 1 1 calc R . .
C12 C 0.3522(3) 0.14634(19) 1.0962(3) 0.0222(9) Uani 1 1 d . . .
H12A H 0.3118 0.1990 1.0755 0.027 Uiso 1 1 calc R . .
H12B H 0.3711 0.1472 1.1700 0.027 Uiso 1 1 calc R . .
N4 N -0.0935(8) 0.1275(5) 0.7354(9) 0.100(3) Uani 0.641(9) 1 d PDU B 1
C13 C 0.0069(9) 0.1069(7) 0.7167(10) 0.086(3) Uani 0.641(9) 1 d PDU B 1
C14 C 0.1297(8) 0.0712(7) 0.6868(9) 0.077(3) Uani 0.641(9) 1 d PDU B 1
H14C H 0.1990 0.1136 0.6933 0.115 Uiso 0.641(9) 1 calc PR B 1
H14D H 0.1573 0.0282 0.7357 0.115 Uiso 0.641(9) 1 calc PR B 1
C15 C 0.1290(12) 0.0405(8) 0.5981(9) 0.117(4) Uani 0.641(9) 1 d PDU B 1
H15D H 0.1320 0.0841 0.5488 0.140 Uiso 0.641(9) 1 calc PR B 1
H15E H 0.0480 0.0087 0.5833 0.140 Uiso 0.641(9) 1 calc PR B 1
H15F H 0.2065 0.0054 0.5951 0.140 Uiso 0.641(9) 1 calc PR B 1
N4X N -0.0955(13) 0.1318(10) 0.6449(15) 0.109(5) Uani 0.359(9) 1 d PDU B 2
C13X C 0.0117(15) 0.1116(14) 0.6513(17) 0.093(3) Uani 0.359(9) 1 d PDU B 2
C14X C 0.1554(13) 0.1151(14) 0.6586(17) 0.095(4) Uani 0.359(9) 1 d PDU B 2
H14A H 0.1943 0.0862 0.7190 0.142 Uiso 0.359(9) 1 calc PR B 2
H14B H 0.1869 0.1718 0.6611 0.142 Uiso 0.359(9) 1 calc PR B 2
C15X C 0.1929(18) 0.0703(13) 0.5566(13) 0.099(5) Uani 0.359(9) 1 d PDU B 2
H15A H 0.1242 0.0306 0.5355 0.118 Uiso 0.359(9) 1 calc PR B 2
H15B H 0.2784 0.0428 0.5694 0.118 Uiso 0.359(9) 1 calc PR B 2
H15C H 0.1987 0.1106 0.5035 0.118 Uiso 0.359(9) 1 calc PRU B 2
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'
Cr Cr 0.3209 0.6236 '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'
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
O3 Cr1 O2 88.48(9) . . ?
O3 Cr1 N3 93.69(11) . . ?
O2 Cr1 N3 172.21(11) . . ?
O3 Cr1 N2 172.01(11) . . ?
O2 Cr1 N2 94.05(12) . . ?
N3 Cr1 N2 82.83(13) . . ?
O3 Cr1 O1 80.26(8) . . ?
O2 Cr1 O1 79.89(9) . . ?
N3 Cr1 O1 93.09(11) . . ?
N2 Cr1 O1 92.71(10) . . ?
O3 Cr1 Cl1 94.68(7) . . ?
O2 Cr1 Cl1 95.82(7) . . ?
N3 Cr1 Cl1 91.46(9) . . ?
N2 Cr1 Cl1 92.61(9) . . ?
O1 Cr1 Cl1 173.40(7) . . ?
O2 Cr2 O3 168.15(10) . 3_657 ?
O2 Cr2 O1 89.83(9) . 3_657 ?
O3 Cr2 O1 81.35(9) 3_657 3_657 ?
O2 Cr2 O1 81.12(9) . . ?
O3 Cr2 O1 89.36(9) 3_657 . ?
O1 Cr2 O1 78.73(10) 3_657 . ?
O2 Cr2 Cl3 95.43(8) . . ?
O3 Cr2 Cl3 93.31(8) 3_657 . ?
O1 Cr2 Cl3 95.65(8) 3_657 . ?
O1 Cr2 Cl3 173.35(6) . . ?
O2 Cr2 Cl2 92.45(7) . . ?
O3 Cr2 Cl2 95.48(7) 3_657 . ?
O1 Cr2 Cl2 173.33(7) 3_657 . ?
O1 Cr2 Cl2 95.43(7) . . ?
Cl3 Cr2 Cl2 90.38(4) . . ?
C10 O1 Cr2 116.14(18) . 3_657 ?
C10 O1 Cr2 117.95(19) . . ?
Cr2 O1 Cr2 101.27(10) 3_657 . ?
C10 O1 Cr1 124.79(18) . . ?
Cr2 O1 Cr1 95.72(8) 3_657 . ?
Cr2 O1 Cr1 96.17(9) . . ?
C12 O2 Cr2 117.50(18) . . ?
C12 O2 Cr1 120.55(19) . . ?
Cr2 O2 Cr1 102.27(10) . . ?
C11 O3 Cr2 118.19(19) . 3_657 ?
C11 O3 Cr1 119.25(19) . . ?
Cr2 O3 Cr1 101.92(9) 3_657 . ?
C1 N1 C4 126.1(3) . . ?
C1 N1 H1N 119(3) . . ?
C4 N1 H1N 110(3) . . ?
C1 N2 Cr1 130.8(3) . . ?
C1 N2 H2N 118(3) . . ?
Cr1 N2 H2N 111(3) . . ?
C4 N3 Cr1 130.3(3) . . ?
C4 N3 H3N 115(3) . . ?
Cr1 N3 H3N 115(3) . . ?
N2 C1 N1 120.5(3) . . ?
N2 C1 C2 124.0(4) . . ?
N1 C1 C2 115.5(4) . . ?
C3 C2 C1 117.6(5) . . ?
C3 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
C3 C2 H2B 107.9 . . ?
C1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
H3X1 C3X H3X2 109.5 . . ?
H3X1 C3X H3X3 109.5 . . ?
H3X2 C3X H3X3 109.5 . . ?
N3 C4 N1 119.8(4) . . ?
N3 C4 C5 124.5(4) . . ?
N1 C4 C5 115.6(3) . . ?
C6 C5 C4 116.1(5) . . ?
C6 C5 H5A 108.3 . . ?
C4 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
H6X1 C6X H6X2 109.5 . . ?
H6X1 C6X H6X3 109.5 . . ?
H6X2 C6X H6X3 109.5 . . ?
C11 C7 C10 111.6(3) 3_657 . ?
C11 C7 C12 110.1(3) 3_657 3_657 ?
C10 C7 C12 112.1(3) . 3_657 ?
C11 C7 C8 106.6(3) 3_657 . ?
C10 C7 C8 107.2(3) . . ?
C12 C7 C8 109.0(3) 3_657 . ?
C9 C8 C7 117.6(3) . . ?
C9 C8 H8A 107.9 . . ?
C7 C8 H8A 107.9 . . ?
C9 C8 H8B 107.9 . . ?
C7 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
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 . . ?
O1 C10 C7 113.0(3) . . ?
O1 C10 H10A 109.0 . . ?
C7 C10 H10A 109.0 . . ?
O1 C10 H10B 109.0 . . ?
C7 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O3 C11 C7 115.0(3) . 3_657 ?
O3 C11 H11A 108.5 . . ?
C7 C11 H11A 108.5 3_657 . ?
O3 C11 H11B 108.5 . . ?
C7 C11 H11B 108.5 3_657 . ?
H11A C11 H11B 107.5 . . ?
O2 C12 C7 113.2(3) . 3_657 ?
O2 C12 H12A 108.9 . . ?
C7 C12 H12A 108.9 3_657 . ?
O2 C12 H12B 108.9 . . ?
C7 C12 H12B 108.9 3_657 . ?
H12A C12 H12B 107.7 . . ?
N4 C13 C14 172.9(13) . . ?
C15 C14 C13 118.4(9) . . ?
C15 C14 H14C 107.7 . . ?
C13 C14 H14C 107.7 . . ?
C15 C14 H14D 107.7 . . ?
C13 C14 H14D 107.7 . . ?
H14C C14 H14D 107.1 . . ?
N4X C13X C14X 160(2) . . ?
C13X C14X C15X 103.5(15) . . ?
C13X C14X H14A 111.1 . . ?
C15X C14X H14A 111.1 . . ?
C13X C14X H14B 111.1 . . ?
C15X C14X H14B 111.1 . . ?
H14A C14X H14B 109.0 . . ?
C14X C15X H15A 109.5 . . ?
C14X C15X H15B 109.5 . . ?
H15A C15X H15B 109.5 . . ?
C14X C15X H15C 109.5 . . ?
H15A C15X H15C 109.5 . . ?
H15B C15X H15C 109.5 . . ?
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
Cr1 O3 1.974(2) . ?
Cr1 O2 1.979(2) . ?
Cr1 N3 2.000(3) . ?
Cr1 N2 2.013(3) . ?
Cr1 O1 2.078(2) . ?
Cr1 Cl1 2.2826(10) . ?
Cr2 O2 1.961(2) . ?
Cr2 O3 1.962(2) 3_657 ?
Cr2 O1 2.045(2) 3_657 ?
Cr2 O1 2.045(2) . ?
Cr2 Cl3 2.3068(13) . ?
Cr2 Cl2 2.3219(10) . ?
O1 C10 1.462(3) . ?
O1 Cr2 2.045(2) 3_657 ?
O2 C12 1.438(3) . ?
O3 C11 1.437(4) . ?
O3 Cr2 1.962(2) 3_657 ?
N1 C1 1.355(5) . ?
N1 C4 1.391(5) . ?
N1 H1N 0.80(2) . ?
N2 C1 1.268(5) . ?
N2 H2N 0.78(2) . ?
N3 C4 1.290(5) . ?
N3 H3N 0.80(2) . ?
C1 C2 1.504(5) . ?
C2 C3 1.414(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3X H3X1 0.9800 . ?
C3X H3X2 0.9800 . ?
C3X H3X3 0.9800 . ?
C4 C5 1.478(5) . ?
C5 C6 1.418(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6X H6X1 0.9800 . ?
C6X H6X2 0.9800 . ?
C6X H6X3 0.9800 . ?
C7 C11 1.531(5) 3_657 ?
C7 C10 1.537(4) . ?
C7 C12 1.538(4) 3_657 ?
C7 C8 1.547(4) . ?
C8 C9 1.510(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C7 1.531(5) 3_657 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C7 1.538(4) 3_657 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N4 C13 1.122(8) . ?
C13 C14 1.465(10) . ?
C14 C15 1.290(14) . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
N4X C13X 1.133(12) . ?
C13X C14X 1.452(14) . ?
C14X C15X 1.63(3) . ?
C14X H14A 0.9900 . ?
C14X H14B 0.9900 . ?
C15X H15A 0.9800 . ?
C15X H15B 0.9800 . ?
C15X H15C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N Cl2 0.80(2) 2.59(2) 3.352(3) 160(4) 4_565
N2 H2N Cl2 0.78(2) 2.51(3) 3.172(3) 143(3) .
N3 H3N Cl3 0.80(2) 2.45(3) 3.142(3) 144(3) 3_657
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
O2 Cr2 O1 C10 140.5(2) . . . . ?
O3 Cr2 O1 C10 -46.59(19) 3_657 . . . ?
O1 Cr2 O1 C10 -127.9(2) 3_657 . . . ?
Cl3 Cr2 O1 C10 -160.3(5) . . . . ?
Cl2 Cr2 O1 C10 48.85(19) . . . . ?
O2 Cr2 O1 Cr2 -91.61(9) . . . 3_657 ?
O3 Cr2 O1 Cr2 81.31(9) 3_657 . . 3_657 ?
O1 Cr2 O1 Cr2 0.0 3_657 . . 3_657 ?
Cl3 Cr2 O1 Cr2 -32.4(6) . . . 3_657 ?
Cl2 Cr2 O1 Cr2 176.75(7) . . . 3_657 ?
O2 Cr2 O1 Cr1 5.50(8) . . . . ?
O3 Cr2 O1 Cr1 178.42(9) 3_657 . . . ?
O1 Cr2 O1 Cr1 97.11(10) 3_657 . . . ?
Cl3 Cr2 O1 Cr1 64.7(6) . . . . ?
Cl2 Cr2 O1 Cr1 -86.14(7) . . . . ?
O3 Cr1 O1 C10 133.9(2) . . . . ?
O2 Cr1 O1 C10 -135.9(2) . . . . ?
N3 Cr1 O1 C10 40.7(2) . . . . ?
N2 Cr1 O1 C10 -42.3(2) . . . . ?
Cl1 Cr1 O1 C10 174.1(5) . . . . ?
O3 Cr1 O1 Cr2 6.38(10) . . . 3_657 ?
O2 Cr1 O1 Cr2 96.56(10) . . . 3_657 ?
N3 Cr1 O1 Cr2 -86.84(11) . . . 3_657 ?
N2 Cr1 O1 Cr2 -169.80(12) . . . 3_657 ?
Cl1 Cr1 O1 Cr2 46.6(7) . . . 3_657 ?
O3 Cr1 O1 Cr2 -95.65(10) . . . . ?
O2 Cr1 O1 Cr2 -5.47(8) . . . . ?
N3 Cr1 O1 Cr2 171.13(10) . . . . ?
N2 Cr1 O1 Cr2 88.17(12) . . . . ?
Cl1 Cr1 O1 Cr2 -55.4(7) . . . . ?
O3 Cr2 O2 C12 91.6(5) 3_657 . . . ?
O1 Cr2 O2 C12 49.9(2) 3_657 . . . ?
O1 Cr2 O2 C12 128.5(2) . . . . ?
Cl3 Cr2 O2 C12 -45.8(2) . . . . ?
Cl2 Cr2 O2 C12 -136.4(2) . . . . ?
O3 Cr2 O2 Cr1 -42.8(5) 3_657 . . . ?
O1 Cr2 O2 Cr1 -84.49(10) 3_657 . . . ?
O1 Cr2 O2 Cr1 -5.87(9) . . . . ?
Cl3 Cr2 O2 Cr1 179.86(7) . . . . ?
Cl2 Cr2 O2 Cr1 89.24(8) . . . . ?
O3 Cr1 O2 C12 -46.4(2) . . . . ?
N3 Cr1 O2 C12 -152.7(7) . . . . ?
N2 Cr1 O2 C12 141.2(2) . . . . ?
O1 Cr1 O2 C12 -126.8(2) . . . . ?
Cl1 Cr1 O2 C12 48.12(19) . . . . ?
O3 Cr1 O2 Cr2 86.18(10) . . . . ?
N3 Cr1 O2 Cr2 -20.1(8) . . . . ?
N2 Cr1 O2 Cr2 -86.23(12) . . . . ?
O1 Cr1 O2 Cr2 5.80(9) . . . . ?
Cl1 Cr1 O2 Cr2 -179.27(7) . . . . ?
O2 Cr1 O3 C11 45.4(2) . . . . ?
N3 Cr1 O3 C11 -142.1(2) . . . . ?
N2 Cr1 O3 C11 154.0(8) . . . . ?
O1 Cr1 O3 C11 125.4(2) . . . . ?
Cl1 Cr1 O3 C11 -50.3(2) . . . . ?
O2 Cr1 O3 Cr2 -86.77(11) . . . 3_657 ?
N3 Cr1 O3 Cr2 85.74(12) . . . 3_657 ?
N2 Cr1 O3 Cr2 21.8(9) . . . 3_657 ?
O1 Cr1 O3 Cr2 -6.76(10) . . . 3_657 ?
Cl1 Cr1 O3 Cr2 177.51(9) . . . 3_657 ?
O3 Cr1 N2 C1 91.1(9) . . . . ?
O2 Cr1 N2 C1 -160.7(4) . . . . ?
N3 Cr1 N2 C1 26.5(4) . . . . ?
O1 Cr1 N2 C1 119.2(4) . . . . ?
Cl1 Cr1 N2 C1 -64.7(4) . . . . ?
O3 Cr1 N3 C4 161.2(3) . . . . ?
O2 Cr1 N3 C4 -92.8(8) . . . . ?
N2 Cr1 N3 C4 -26.0(3) . . . . ?
O1 Cr1 N3 C4 -118.3(3) . . . . ?
Cl1 Cr1 N3 C4 66.5(3) . . . . ?
Cr1 N2 C1 N1 -10.2(6) . . . . ?
Cr1 N2 C1 C2 171.1(3) . . . . ?
C4 N1 C1 N2 -20.8(6) . . . . ?
C4 N1 C1 C2 158.0(3) . . . . ?
N2 C1 C2 C3 25.9(11) . . . . ?
N1 C1 C2 C3 -152.9(10) . . . . ?
Cr1 N3 C4 N1 10.0(5) . . . . ?
Cr1 N3 C4 C5 -173.4(3) . . . . ?
C1 N1 C4 N3 20.9(6) . . . . ?
C1 N1 C4 C5 -156.0(4) . . . . ?
N3 C4 C5 C6 -10.5(9) . . . . ?
N1 C4 C5 C6 166.2(8) . . . . ?
C11 C7 C8 C9 -178.1(3) 3_657 . . . ?
C10 C7 C8 C9 -58.5(4) . . . . ?
C12 C7 C8 C9 63.1(4) 3_657 . . . ?
Cr2 O1 C10 C7 -60.7(3) 3_657 . . . ?
Cr2 O1 C10 C7 59.8(3) . . . . ?
Cr1 O1 C10 C7 -179.1(2) . . . . ?
C11 C7 C10 O1 -61.3(3) 3_657 . . . ?
C12 C7 C10 O1 62.8(4) 3_657 . . . ?
C8 C7 C10 O1 -177.6(3) . . . . ?
Cr2 O3 C11 C7 63.2(3) 3_657 . . 3_657 ?
Cr1 O3 C11 C7 -61.4(3) . . . 3_657 ?
Cr2 O2 C12 C7 -64.5(3) . . . 3_657 ?
Cr1 O2 C12 C7 61.4(3) . . . 3_657 ?
N4 C13 C14 C15 44(10) . . . . ?
N4X C13X C14X C15X -117(6) . . . . ?
