#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:34:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179384 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/81/4328104.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_4328104
loop_
_publ_author_name
'Stephen A. DiFranco'
'Nicholas A. Maciulis'
'Richard J. Staples'
'Rami J. Batrice'
'Aaron L. Odom'
_publ_section_title
;
 Evaluation of Donor and Steric Properties of Anionic Ligands on High
 Valent Transition Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1187
_journal_page_last               1200
_journal_paper_doi               10.1021/ic202524r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C22 H41 Cr N3 O'
_chemical_formula_sum            'C22 H41 Cr N3 O'
_chemical_formula_weight         415.58
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5198(5)
_cell_length_b                   13.4737(8)
_cell_length_c                   21.4888(14)
_cell_measurement_reflns_used    6593
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.39
_cell_volume                     2466.8(3)
_computing_cell_refinement       'APEX2 (BRUKER, V2008.5-0, 2006)'
_computing_data_collection       'COSMO (BRUKER, V1.58, 2006)'
_computing_data_reduction        'SAINT (BRUKER, V7.34A, 2006)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_refinement
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω,and/f 0.5 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17308
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.78
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_correction_T_min  0.8171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       Plates
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2363
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0377
_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)+(0.0507P)²+1.0476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                1921
_reflns_number_total             2363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202524r_si_003_30.cif
_cod_data_source_block           pnma_wm
_cod_database_code               4328104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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 -0.04253(6) 0.7500 0.90739(2) 0.03278(18) Uani 0.9300(13) 2 d SPD . 1
O1 O 0.0003(2) 0.7500 0.99059(9) 0.0416(5) Uani 0.9300(13) 2 d SP . 1
N1 N 0.1034(3) 0.7500 0.86550(12) 0.0462(7) Uani 0.9300(13) 2 d SPD . 1
N2 N -0.1424(2) 0.63559(12) 0.88972(8) 0.0371(4) Uani 0.9300(13) 1 d P . 1
C22 C -0.1057(3) 0.55863(19) 0.84116(12) 0.0581(7) Uani 0.9300(13) 1 d P . 1
H22 H -0.1849 0.5042 0.8450 0.070 Uiso 0.9300(13) 1 calc PR . 1
C221 C 0.0577(4) 0.5137(2) 0.85273(16) 0.0805(10) Uani 0.9300(13) 1 d P . 1
H22A H 0.1376 0.5656 0.8488 0.121 Uiso 0.9300(13) 1 d PR . 1
H22B H 0.0777 0.4614 0.8220 0.121 Uiso 0.9300(13) 1 d PR . 1
H22C H 0.0617 0.4854 0.8947 0.121 Uiso 0.9300(13) 1 d PR . 1
C222 C -0.1199(4) 0.6025(2) 0.77672(11) 0.0690(8) Uani 0.9300(13) 1 d P . 1
H22D H -0.2244 0.6318 0.7716 0.103 Uiso 0.9300(13) 1 d PR . 1
H22E H -0.1048 0.5502 0.7456 0.103 Uiso 0.9300(13) 1 d PR . 1
H22F H -0.0398 0.6539 0.7711 0.103 Uiso 0.9300(13) 1 d PR . 1
C21 C -0.2812(3) 0.61418(17) 0.92778(12) 0.0491(6) Uani 0.9300(13) 1 d P . 1
H21 H -0.2952 0.6724 0.9561 0.059 Uiso 0.9300(13) 1 calc PR . 1
C211 C -0.2505(4) 0.5228(2) 0.97051(16) 0.0868(11) Uani 0.9300(13) 1 d P . 1
H21A H -0.2339 0.4641 0.9444 0.130 Uiso 0.9300(13) 1 d PR . 1
H21B H -0.3417 0.5121 0.9975 0.130 Uiso 0.9300(13) 1 d PR . 1
H21C H -0.1572 0.5343 0.9962 0.130 Uiso 0.9300(13) 1 d PR . 1
C212 C -0.4298(3) 0.6066(2) 0.89012(15) 0.0708(8) Uani 0.9300(13) 1 d P . 1
H21D H -0.4410 0.6653 0.8636 0.106 Uiso 0.9300(13) 1 d PR . 1
H21E H -0.5198 0.6021 0.9184 0.106 Uiso 0.9300(13) 1 d PR . 1
H21F H -0.4255 0.5470 0.8640 0.106 Uiso 0.9300(13) 1 d PR . 1
C1 C 0.1297(3) 0.7500 1.02771(13) 0.0372(6) Uani 1 2 d S . .
C2 C 0.2803(4) 0.7500 1.00450(13) 0.0453(7) Uani 1 2 d S . .
H2 H 0.2972 0.7500 0.9608 0.054 Uiso 0.50 1 calc PR A 2
C3 C 0.4096(4) 0.7500 1.04554(14) 0.0454(7) Uani 1 2 d S . .
H3 H 0.5130 0.7500 1.0290 0.054 Uiso 1 2 calc SR . .
C4 C 0.3892(3) 0.7500 1.10933(12) 0.0341(6) Uani 1 2 d S . .
C5 C 0.2354(3) 0.7500 1.12988(14) 0.0503(8) Uani 1 2 d S . .
H5 H 0.2166 0.7500 1.1735 0.060 Uiso 1 2 calc SR . .
C6 C 0.1086(4) 0.7500 1.09058(14) 0.0553(9) Uani 1 2 d S . .
H6 H 0.0054 0.7500 1.1073 0.066 Uiso 1 2 calc SR . .
C7 C 0.5259(3) 0.7500 1.15550(14) 0.0442(7) Uani 1 2 d SD . .
C8A C 0.4905(12) 0.8235(7) 1.2082(4) 0.087(3) Uani 0.50 1 d PD . 1
H8A1 H 0.4000 0.8018 1.2328 0.130 Uiso 0.50 1 d PR . 1
H8A2 H 0.4682 0.8885 1.1897 0.130 Uiso 0.50 1 d PR . 1
H8A3 H 0.5829 0.8286 1.2351 0.130 Uiso 0.50 1 d PR . 1
C9A C 0.6732(7) 0.7062(7) 1.1248(3) 0.130(6) Uani 0.50 1 d PD . 1
H9AA H 0.7585 0.7064 1.1540 0.195 Uiso 0.50 1 d PR . 1
H9AB H 0.6545 0.6396 1.1108 0.195 Uiso 0.50 1 d PR . 1
H9AC H 0.6993 0.7500 1.0899 0.195 Uiso 1 2 d SR . 1
C8B C 0.5566(15) 0.8466(6) 1.1802(6) 0.136(7) Uani 0.50 1 d PD . 2
H8B1 H 0.6233 0.8419 1.2172 0.204 Uiso 0.50 1 d PR . 2
H8B2 H 0.4582 0.8800 1.1910 0.204 Uiso 0.50 1 d PR . 2
H8B3 H 0.6112 0.8846 1.1479 0.204 Uiso 0.50 1 d PR . 2
Cr1B Cr -0.1020(7) 0.7500 0.9291(2) 0.03278(18) Uani 0.0700(13) 2 d SPD . 2
O1B O 0.1047 0.7500 0.9502 0.012 Uani 0.07 2 d SP . 2
N1B N -0.2174 0.7500 0.9837 0.046 Uani 0.07 2 d SPD . 2
N2B N -0.1355 0.6154 0.8815 0.025 Uani 0.07 1 d P . 2
C21X C -0.2681 0.5492 0.9125 0.034 Uani 0.07 1 d P . 2
H21X H -0.2672 0.4849 0.8893 0.041 Uiso 0.0700(13) 1 calc PR . 2
C21Y C -0.2700 0.5307 0.9589 0.040 Uani 0.07 1 d P . 2
H21G H -0.2048 0.5775 0.9823 0.060 Uiso 0.0700(13) 1 d PR . 2
H21H H -0.2287 0.4633 0.9642 0.060 Uiso 0.0700(13) 1 d PR . 2
H21I H -0.3781 0.5335 0.9743 0.060 Uiso 0.0700(13) 1 d PR . 2
C21Z C -0.4660 0.6003 0.9023 0.013 Uani 0.07 1 d P . 2
H21J H -0.5088 0.5782 0.8623 0.019 Uiso 0.0700(13) 1 d PR . 2
H21K H -0.4611 0.6729 0.9030 0.019 Uiso 0.0700(13) 1 d PR . 2
H21L H -0.5339 0.5770 0.9361 0.019 Uiso 0.0700(13) 1 d PR . 2
C22X C -0.0457 0.6154 0.8399 0.071 Uani 0.07 1 d P . 2
H22X H 0.0312 0.6714 0.8419 0.085 Uiso 0.0700(13) 1 calc PR . 2
C22Y C -0.1325 0.5951 0.7563 0.210 Uani 0.07 1 d P . 2
H22G H -0.0467 0.5919 0.7260 0.315 Uiso 0.0700(13) 1 d PR . 2
H22H H -0.2024 0.6504 0.7458 0.315 Uiso 0.0700(13) 1 d PR . 2
H22I H -0.1918 0.5328 0.7553 0.315 Uiso 0.0700(13) 1 d PR . 2
C22Z C 0.0319 0.5129 0.8459 0.014 Uani 0.07 1 d P . 2
H22J H -0.0485 0.4629 0.8550 0.021 Uiso 0.0700(13) 1 d PR . 2
H22K H 0.1090 0.5142 0.8797 0.021 Uiso 0.0700(13) 1 d PR . 2
H22L H 0.0847 0.4960 0.8068 0.021 Uiso 0.0700(13) 1 d PR . 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'
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
N1 Cr1 N2 105.01(7) . 8_575
N1 Cr1 N2 105.01(7) . .
N2 Cr1 N2 117.71(11) 8_575 .
N1 Cr1 O1 114.37(12) . .
N2 Cr1 O1 107.51(6) 8_575 .
N2 Cr1 O1 107.52(6) . .
C1 O1 Cr1 137.43(19) . .
C21 N2 C22 114.78(18) . .
C21 N2 Cr1 115.57(13) . .
C22 N2 Cr1 129.65(16) . .
N2 C22 C222 110.5(2) . .
N2 C22 C221 110.3(2) . .
C222 C22 C221 112.0(2) . .
N2 C22 H22 108.0 . .
C222 C22 H22 108.0 . .
C221 C22 H22 108.0 . .
N2 C22 H22J 123.8 . .
C222 C22 H22J 125.4 . .
C221 C22 H22J 45.0 . .
H22 C22 H22J 62.9 . .
C22 C221 H22A 109.5 . .
C22 C221 H22B 109.4 . .
H22A C221 H22B 109.5 . .
C22 C221 H22C 109.5 . .
H22A C221 H22C 109.5 . .
H22B C221 H22C 109.5 . .
C22 C221 H22J 61.5 . .
H22A C221 H22J 171.0 . .
H22B C221 H22J 74.6 . .
H22C C221 H22J 75.7 . .
C22 C221 H22K 132.1 . .
H22A C221 H22K 69.1 . .
H22B C221 H22K 116.1 . .
H22C C221 H22K 41.3 . .
H22J C221 H22K 116.8 . .
C22 C221 H22L 97.8 . .
H22A C221 H22L 85.8 . .
H22B C221 H22L 32.8 . .
H22C C221 H22L 140.9 . .
H22J C221 H22L 94.5 . .
H22K C221 H22L 128.8 . .
C22 C222 H22D 109.4 . .
C22 C222 H22E 109.4 . .
H22D C222 H22E 109.5 . .
C22 C222 H22F 109.5 . .
H22D C222 H22F 109.5 . .
H22E C222 H22F 109.5 . .
C22 C222 H22G 135.0 . .
H22D C222 H22G 113.4 . .
H22E C222 H22G 42.8 . .
H22F C222 H22G 68.3 . .
C22 C222 H22H 142.2 . .
H22D C222 H22H 33.3 . .
H22E C222 H22H 95.1 . .
H22F C222 H22H 87.5 . .
H22G C222 H22H 82.4 . .
C22 C222 H22I 94.9 . .
H22D C222 H22I 79.1 . .
H22E C222 H22I 41.4 . .
H22F C222 H22I 148.5 . .
H22G C222 H22I 80.5 . .
H22H C222 H22I 84.7 . .
N2 C21 C212 113.1(2) . .
N2 C21 C211 110.4(2) . .
C212 C21 C211 113.8(2) . .
N2 C21 H21 106.3 . .
C212 C21 H21 106.3 . .
C211 C21 H21 106.3 . .
N2 C21 H21G 99.1 . .
C212 C21 H21G 143.2 . .
C211 C21 H21G 33.6 . .
H21 C21 H21G 80.0 . .
C21 C211 H21A 109.0 . .
C21 C211 H21B 109.4 . .
H21A C211 H21B 109.5 . .
C21 C211 H21C 110.1 . .
H21A C211 H21C 109.5 . .
H21B C211 H21C 109.5 . .
C21 C211 H21G 65.1 . .
H21A C211 H21G 141.8 . .
H21B C211 H21G 107.9 . .
H21C C211 H21G 48.7 . .
C21 C211 H21H 134.6 . .
H21A C211 H21H 25.7 . .
H21B C211 H21H 97.4 . .
H21C C211 H21H 93.6 . .
H21G C211 H21H 139.6 . .
C21 C211 H21I 76.9 . .
H21A C211 H21I 106.9 . .
H21B C211 H21I 36.0 . .
H21C C211 H21I 137.6 . .
H21G C211 H21I 108.0 . .
H21H C211 H21I 111.0 . .
C21 C212 H21D 109.8 . .
C21 C212 H21E 109.2 . .
H21D C212 H21E 109.5 . .
C21 C212 H21F 109.4 . .
H21D C212 H21F 109.5 . .
H21E C212 H21F 109.5 . .
C21 C212 H21J 159.0 . .
H21D C212 H21J 83.8 . .
H21E C212 H21J 79.5 . .
H21F C212 H21J 49.9 . .
C21 C212 H21K 90.9 . .
H21D C212 H21K 52.8 . .
H21E C212 H21K 70.5 . .
H21F C212 H21K 157.8 . .
H21J C212 H21K 110.1 . .
C21 C212 H21L 100.1 . .
H21D C212 H21L 125.7 . .
H21E C212 H21L 16.3 . .
H21F C212 H21L 101.3 . .
H21J C212 H21L 83.3 . .
H21K C212 H21L 83.5 . .
O1 C1 C6 118.3(3) . .
O1 C1 C2 122.9(3) . .
C6 C1 C2 118.8(3) . .
O1 C1 O1B 46.83(12) . .
C6 C1 O1B 165.2(3) . .
C2 C1 O1B 76.05(19) . .
C1 C2 C3 120.1(3) . .
C1 C2 O1B 59.17(17) . .
C3 C2 O1B 179.3(2) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
O1B C2 H2 60.8 . .
C4 C3 C2 121.4(3) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 115.9(3) . .
C3 C4 C7 123.2(3) . .
C5 C4 C7 121.0(3) . .
C6 C5 C4 123.3(3) . .
C6 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C1 C6 C5 120.5(3) . .
C1 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C8B C7 C8B 131.2(9) . 8_575
C8B C7 C4 112.3(5) . .
C8B C7 C4 112.3(5) 8_575 .
C8B C7 C8A 34.3(6) . .
C8B C7 C8A 110.5(7) 8_575 .
C4 C7 C8A 109.2(4) . .
C8B C7 C8A 110.5(7) . 8_575
C8B C7 C8A 34.3(6) 8_575 8_575
C4 C7 C8A 109.2(4) . 8_575
C8A C7 C8A 80.5(8) . 8_575
C8B C7 C9A 111.1(7) . .
C8B C7 C9A 70.1(6) 8_575 .
C4 C7 C9A 110.1(3) . .
C8A C7 C9A 136.5(5) . .
C8A C7 C9A 103.2(5) 8_575 .
C8B C7 C9A 70.1(6) . 8_575
C8B C7 C9A 111.1(7) 8_575 8_575
C4 C7 C9A 110.1(3) . 8_575
C8A C7 C9A 103.3(5) . 8_575
C8A C7 C9A 136.5(5) 8_575 8_575
C9A C7 C9A 45.2(8) . 8_575
C7 C8A C8A 49.8(4) . 8_575
C7 C8A H8A1 111.1 . .
C8A C8A H8A1 72.6 8_575 .
C7 C8A H8A2 108.4 . .
C8A C8A H8A2 153.3 8_575 .
H8A1 C8A H8A2 109.5 . .
C7 C8A H8A3 108.9 . .
C8A C8A H8A3 94.0 8_575 .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C7 C8A H8B1 93.9 . .
C8A C8A H8B1 102.1 8_575 .
H8A1 C8A H8B1 137.0 . .
H8A2 C8A H8B1 93.8 . .
H8A3 C8A H8B1 27.6 . .
C7 C8A H8B2 107.9 . .
C8A C8A H8B2 148.9 8_575 .
H8A1 C8A H8B2 103.6 . .
H8A2 C8A H8B2 7.0 . .
H8A3 C8A H8B2 115.7 . .
H8B1 C8A H8B2 100.7 . .
C9A C9A C7 67.4(4) 8_575 .
C9A C9A H9AA 89.8 8_575 .
C7 C9A H9AA 109.7 . .
C9A C9A H9AB 159.2 8_575 .
C7 C9A H9AB 111.0 . .
H9AA C9A H9AB 109.5 . .
C9A C9A H9AC 53.0 8_575 .
C7 C9A H9AC 106.4 . .
H9AA C9A H9AC 109.0 . .
H9AB C9A H9AC 111.1 . .
C7 C8B H8A2 118.0 . .
C7 C8B H8A3 102.2 . .
H8A2 C8B H8A3 93.1 . .
C7 C8B H8B1 110.4 . .
H8A2 C8B H8B1 108.6 . .
H8A3 C8B H8B1 25.8 . .
C7 C8B H8B2 110.5 . .
H8A2 C8B H8B2 8.5 . .
H8A3 C8B H8B2 91.0 . .
H8B1 C8B H8B2 109.5 . .
C7 C8B H8B3 107.5 . .
H8A2 C8B H8B3 102.4 . .
H8A3 C8B H8B3 134.3 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
N1B Cr1B O1B 115.5(4) . .
N1B Cr1B N2B 106.64(16) . .
O1B Cr1B N2B 104.65(14) . .
N1B Cr1B N2B 106.64(16) . 8_575
O1B Cr1B N2B 104.65(14) . 8_575
N2B Cr1B N2B 119.3(3) . 8_575
C1 O1B Cr1B 111.73(16) . .
C1 O1B C2 44.78(13) . .
Cr1B O1B C2 156.50(16) . .
C22X N2B C21X 141.5 . .
C22X N2B Cr1B 106.36(9) . .
C21X N2B Cr1B 112.15(8) . .
C21Y C21X N2B 123.8 . .
C21Y C21X C21Z 101.2 . .
N2B C21X C21Z 113.1 . .
C21Y C21X H21A 46.6 . .
N2B C21X H21A 122.0 . .
C21Z C21X H21A 124.8 . .
C21Y C21X H21X 105.8 . .
N2B C21X H21X 105.8 . .
C21Z C21X H21X 105.8 . .
H21A C21X H21X 61.4 . .
C21X C21Y H21A 84.9 . .
C21X C21Y H21B 145.6 . .
H21A C21Y H21B 102.0 . .
C21X C21Y H21C 126.9 . .
H21A C21Y H21C 89.9 . .
H21B C21Y H21C 87.2 . .
C21X C21Y H21G 109.5 . .
H21A C21Y H21G 124.4 . .
H21B C21Y H21G 94.4 . .
H21C C21Y H21G 37.9 . .
C21X C21Y H21H 109.5 . .
H21A C21Y H21H 25.0 . .
H21B C21Y H21H 84.0 . .
H21C C21Y H21H 71.7 . .
H21G C21Y H21H 109.5 . .
C21X C21Y H21I 109.5 . .
H21A C21Y H21I 115.5 . .
H21B C21Y H21I 37.1 . .
H21C C21Y H21I 120.2 . .
H21G C21Y H21I 109.5 . .
H21H C21Y H21I 109.5 . .
C21X C21Z H21D 100.9 . .
C21X C21Z H21E 132.5 . .
H21D C21Z H21E 121.1 . .
C21X C21Z H21F 64.8 . .
H21D C21Z H21F 84.9 . .
H21E C21Z H21F 134.4 . .
C21X C21Z H21J 109.5 . .
H21D C21Z H21J 71.8 . .
H21E C21Z H21J 104.2 . .
H21F C21Z H21J 44.9 . .
C21X C21Z H21K 109.5 . .
H21D C21Z H21K 44.7 . .
H21E C21Z H21K 89.0 . .
H21F C21Z H21K 128.7 . .
H21J C21Z H21K 109.5 . .
C21X C21Z H21L 109.5 . .
H21D C21Z H21L 146.4 . .
H21E C21Z H21L 25.4 . .
H21F C21Z H21L 120.6 . .
H21J C21Z H21L 109.5 . .
H21K C21Z H21L 109.5 . .
N2B C22X C22Z 102.5 . .
N2B C22X C22Y 116.8 . .
C22Z C22X C22Y 96.5 . .
N2B C22X H22F 137.5 . .
C22Z C22X H22F 111.3 . .
C22Y C22X H22F 36.4 . .
N2B C22X H22X 113.1 . .
C22Z C22X H22X 113.1 . .
C22Y C22X H22X 113.1 . .
H22F C22X H22X 76.8 . .
C22X C22Y H22D 85.5 . .
C22X C22Y H22E 107.3 . .
H22D C22Y H22E 145.7 . .
C22X C22Y H22F 53.0 . .
H22D C22Y H22F 96.0 . .
H22E C22Y H22F 117.2 . .
C22X C22Y H22G 109.5 . .
H22D C22Y H22G 147.1 . .
H22E C22Y H22G 59.1 . .
H22F C22Y H22G 72.9 . .
C22X C22Y H22H 109.5 . .
H22D C22Y H22H 37.9 . .
H22E C22Y H22H 143.1 . .
H22F C22Y H22H 87.5 . .
H22G C22Y H22H 109.5 . .
C22X C22Y H22I 109.5 . .
H22D C22Y H22I 91.6 . .
H22E C22Y H22I 54.3 . .
H22F C22Y H22I 160.0 . .
H22G C22Y H22I 109.5 . .
H22H C22Y H22I 109.5 . .
C22X C22Z H22A 77.6 . .
C22X C22Z H22B 142.2 . .
H22A C22Z H22B 99.1 . .
C22X C22Z H22C 117.7 . .
H22A C22Z H22C 88.7 . .
H22B C22Z H22C 99.7 . .
C22X C22Z H22J 109.5 . .
H22A C22Z H22J 164.1 . .
H22B C22Z H22J 83.9 . .
H22C C22Z H22J 75.4 . .
C22X C22Z H22K 109.5 . .
H22A C22Z H22K 54.7 . .
H22B C22Z H22K 98.0 . .
H22C C22Z H22K 34.4 . .
H22J C22Z H22K 109.5 . .
C22X C22Z H22L 109.5 . .
H22A C22Z H22L 80.2 . .
H22B C22Z H22L 34.6 . .
H22C C22Z H22L 127.7 . .
H22J C22Z H22L 109.5 . .
H22K C22Z H22L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 N1 1.535(2) .
Cr1 N2 1.8012(17) 8_575
Cr1 N2 1.8012(17) .
Cr1 O1 1.825(2) .
O1 C1 1.360(3) .
N2 C21 1.467(3) .
N2 C22 1.504(3) .
C22 C222 1.510(4) .
C22 C221 1.538(4) .
C22 H22 1.0000 .
C22 H22J 1.4101 .
C221 H22A 0.9800 .
C221 H22B 0.9800 .
C221 H22C 0.9800 .
C221 H22J 1.1353 .
C221 H22K 0.7263 .
C221 H22L 1.0419 .
C222 H22D 0.9800 .
C222 H22E 0.9800 .
C222 H22F 0.9800 .
C222 H22G 1.2649 .
C222 H22H 1.1631 .
C222 H22I 1.2124 .
C21 C212 1.506(4) .
C21 C211 1.558(4) .
C21 H21 1.0000 .
C21 H21G 1.4291 .
C211 H21A 0.9800 .
C211 H21B 0.9800 .
C211 H21C 0.9800 .
C211 H21G 0.8716 .
C211 H21H 0.8337 .
C211 H21I 1.0999 .
C212 H21D 0.9800 .
C212 H21E 0.9800 .
C212 H21F 0.9800 .
C212 H21J 0.9786 .
C212 H21K 0.9733 .
C212 H21L 1.3855 .
C1 C6 1.363(4) .
C1 C2 1.377(4) .
C1 O1B 1.679(3) .
C2 C3 1.411(4) .
C2 O1B 1.898(3) .
C2 H2 0.9500 .
C3 C4 1.382(4) .
C3 H3 0.9500 .
C4 C5 1.383(4) .
C4 C7 1.530(4) .
C5 C6 1.371(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8B 1.429(8) .
C7 C8B 1.429(8) 8_575
C7 C8A 1.534(7) .
C7 C8A 1.534(7) 8_575
C7 C9A 1.535(6) .
C7 C9A 1.535(6) 8_575
C8A C8A 1.982(18) 8_575
C8A H8A1 0.9800 .
C8A H8A2 0.9801 .
C8A H8A3 0.9800 .
C8A H8B1 1.1747 .
C8A H8B2 0.8896 .
C9A C9A 1.18(2) 8_575
C9A H9AA 0.9601 .
C9A H9AB 0.9599 .
C9A H9AC 0.9802 .
C8B H8A2 0.9634 .
C8B H8A3 1.2266 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
Cr1B N1B 1.532(3) .
Cr1B O1B 1.819(7) .
Cr1B N2B 2.101(3) .
Cr1B N2B 2.101(3) 8_575
N2B C22X 1.1767 .
N2B C21X 1.5867 .
C21X C21Y 1.0273 .
C21X C21Z 1.8346 .
C21X H21A 1.3674 .
C21X H21X 1.0000 .
C21Y H21A 0.9982 .
C21Y H21B 1.0598 .
C21Y H21C 1.2522 .
C21Y H21G 0.9800 .
C21Y H21H 0.9800 .
C21Y H21I 0.9800 .
C21Z H21D 1.2258 .
C21Z H21E 0.5750 .
C21Z H21F 1.1445 .
C21Z H21J 0.9800 .
C21Z H21K 0.9800 .
C21Z H21L 0.9800 .
C22X C22Z 1.5376 .
C22X C22Y 1.9624 .
C22X H22F 1.5675 .
C22X H22X 1.0000 .
C22Y H22D 0.9835 .
C22Y H22E 0.6886 .
C22Y H22F 1.1635 .
C22Y H22G 0.9800 .
C22Y H22H 0.9800 .
C22Y H22I 0.9800 .
C22Z H22A 1.1491 .
C22Z H22B 0.9463 .
C22Z H22C 1.1412 .
C22Z H22J 0.9800 .
C22Z H22K 0.9800 .
C22Z H22L 0.9800 .
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_4
N1 Cr1 O1 C1 0.000(2) . .
N2 Cr1 O1 C1 -116.18(6) 8_575 .
N2 Cr1 O1 C1 116.17(6) . .
N1 Cr1 N2 C21 175.40(17) . .
N2 Cr1 N2 C21 -68.3(2) 8_575 .
O1 Cr1 N2 C21 53.23(17) . .
N1 Cr1 N2 C22 -5.2(2) . .
N2 Cr1 N2 C22 111.10(19) 8_575 .
O1 Cr1 N2 C22 -127.4(2) . .
C21 N2 C22 C222 116.3(2) . .
Cr1 N2 C22 C222 -63.1(3) . .
C21 N2 C22 C221 -119.3(3) . .
Cr1 N2 C22 C221 61.3(3) . .
C22 N2 C21 C212 -60.7(3) . .
Cr1 N2 C21 C212 118.8(2) . .
C22 N2 C21 C211 68.1(3) . .
Cr1 N2 C21 C211 -112.4(2) . .
Cr1 O1 C1 C6 180.000(2) . .
Cr1 O1 C1 C2 0.000(3) . .
Cr1 O1 C1 O1B 0.0 . .
O1 C1 C2 C3 180.000(2) . .
C6 C1 C2 C3 0.000(2) . .
O1B C1 C2 C3 180.000(2) . .
O1 C1 C2 O1B 0.000(1) . .
C6 C1 C2 O1B 180.000(2) . .
C1 C2 C3 C4 0.000(3) . .
O1B C2 C3 C4 0.00(13) . .
C2 C3 C4 C5 0.000(2) . .
C2 C3 C4 C7 180.000(2) . .
C3 C4 C5 C6 0.000(2) . .
C7 C4 C5 C6 180.000(2) . .
O1 C1 C6 C5 180.000(2) . .
C2 C1 C6 C5 0.000(3) . .
O1B C1 C6 C5 180.000(6) . .
C4 C5 C6 C1 0.000(3) . .
C3 C4 C7 C8B 100.2(6) . .
C5 C4 C7 C8B -79.8(6) . .
C3 C4 C7 C8B -100.2(6) . 8_575
C5 C4 C7 C8B 79.8(6) . 8_575
C3 C4 C7 C8A 136.9(4) . .
C5 C4 C7 C8A -43.1(4) . .
C3 C4 C7 C8A -136.9(4) . 8_575
C5 C4 C7 C8A 43.1(4) . 8_575
C3 C4 C7 C9A -24.2(4) . .
C5 C4 C7 C9A 155.8(4) . .
C3 C4 C7 C9A 24.2(4) . 8_575
C5 C4 C7 C9A -155.8(4) . 8_575
C8B C7 C8A C8A -151.1(10) . 8_575
C8B C7 C8A C8A -16.9(7) 8_575 8_575
C4 C7 C8A C8A 107.1(4) . 8_575
C9A C7 C8A C8A -99.2(8) . 8_575
C9A C7 C8A C8A -135.8(5) 8_575 8_575
C8B C7 C9A C9A -26.3(5) . 8_575
C8B C7 C9A C9A -153.9(5) 8_575 8_575
C4 C7 C9A C9A 98.8(2) . 8_575
C8A C7 C9A C9A -54.7(7) . 8_575
C8A C7 C9A C9A -144.8(5) 8_575 8_575
O1 C1 O1B Cr1B 0.000(2) . .
C6 C1 O1B Cr1B 0.000(5) . .
C2 C1 O1B Cr1B 180.000(2) . .
O1 C1 O1B C2 180.000(2) . .
C6 C1 O1B C2 180.000(5) . .
N1B Cr1B O1B C1 0.000(3) . .
N2B Cr1B O1B C1 -116.90(13) . .
N2B Cr1B O1B C1 116.90(13) 8_575 .
N1B Cr1B O1B C2 0.000(3) . .
N2B Cr1B O1B C2 -116.90(13) . .
N2B Cr1B O1B C2 116.90(13) 8_575 .
C3 C2 O1B C1 0.00(12) . .
C1 C2 O1B Cr1B 0.000(4) . .
C3 C2 O1B Cr1B 0.00(12) . .
N1B Cr1B N2B C22X -179.4(3) . .
O1B Cr1B N2B C22X -56.57(18) . .
N2B Cr1B N2B C22X 59.9(3) 8_575 .
N1B Cr1B N2B C21X 0.2(4) . .
O1B Cr1B N2B C21X 123.08(10) . .
N2B Cr1B N2B C21X -120.42(17) 8_575 .
C22X N2B C21X C21Y 127.1 . .
Cr1B N2B C21X C21Y -52.39(19) . .
C22X N2B C21X C21Z -110.3 . .
Cr1B N2B C21X C21Z 70.21(19) . .
C21X N2B C22X C22Z -48.4 . .
Cr1B N2B C22X C22Z 131.07(18) . .
C21X N2B C22X C22Y 55.6 . .
Cr1B N2B C22X C22Y -124.95(18) . .
