#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519581.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_1519581
loop_
_publ_author_name
'Matthews, Craig J.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C36H35CrN15O5.50
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              969
_journal_year                    2003
_chemical_formula_sum            'C36 H35 Cr N15 O5.5'
_chemical_formula_weight         817.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.284(1)
_cell_angle_beta                 93.568(1)
_cell_angle_gamma                110.9903(8)
_cell_formula_units_Z            2
_cell_length_a                   10.138(2)
_cell_length_b                   11.861(2)
_cell_length_c                   17.072(3)
_cell_measurement_reflns_used    8206
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1820.7(6)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38174
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8330
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0595
_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)+(0.0526P)²+1.6579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                6194
_reflns_number_total             8330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-969.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2003) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/969)

More at:
http://ecrystals.chem.soton.ac.uk/969/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        1820.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36 H35 Cr N15 O5.50'
_cod_database_code               1519581
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.77548(4) 0.37649(4) 0.24838(3) 0.02267(13) Uani 1 1 d . . .
C1 C 0.6861(3) 0.5549(2) 0.20147(16) 0.0241(6) Uani 1 1 d . . .
C2 C 0.6986(3) 0.5468(3) 0.07819(16) 0.0259(6) Uani 1 1 d . . .
C3 C 0.6667(3) 0.5780(3) 0.28746(17) 0.0275(6) Uani 1 1 d . . .
C4 C 0.6134(3) 0.6642(3) 0.32885(18) 0.0329(6) Uani 1 1 d . . .
H4 H 0.5891 0.7172 0.3026 0.039 Uiso 1 1 calc R . .
C5 C 0.5960(3) 0.6717(3) 0.40984(19) 0.0379(7) Uani 1 1 d . . .
H5 H 0.5602 0.7309 0.4399 0.045 Uiso 1 1 calc R . .
C6 C 0.6307(3) 0.5937(3) 0.44651(19) 0.0382(7) Uani 1 1 d . . .
H6 H 0.6177 0.5970 0.5016 0.046 Uiso 1 1 calc R . .
C7 C 0.6853(3) 0.5094(3) 0.40147(18) 0.0321(6) Uani 1 1 d . . .
H7 H 0.7103 0.4559 0.4269 0.039 Uiso 1 1 calc R . .
C8 C 0.6881(3) 0.5736(3) -0.00043(17) 0.0266(6) Uani 1 1 d . . .
C9 C 0.6444(3) 0.6691(3) -0.00750(18) 0.0297(6) Uani 1 1 d . . .
H9 H 0.6233 0.7199 0.0392 0.036 Uiso 1 1 calc R . .
C10 C 0.6316(3) 0.6899(3) -0.08294(18) 0.0318(6) Uani 1 1 d . . .
H10 H 0.6015 0.7550 -0.0887 0.038 Uiso 1 1 calc R . .
C11 C 0.6630(3) 0.6151(3) -0.14990(18) 0.0325(7) Uani 1 1 d . . .
H11 H 0.6553 0.6273 -0.2025 0.039 Uiso 1 1 calc R . .
C12 C 0.7060(3) 0.5221(3) -0.13784(18) 0.0347(7) Uani 1 1 d . . .
H12 H 0.7270 0.4702 -0.1839 0.042 Uiso 1 1 calc R . .
N1 N 0.7289(2) 0.4605(2) 0.16882(13) 0.0247(5) Uani 1 1 d . . .
N2 N 0.7379(2) 0.4539(2) 0.08867(14) 0.0271(5) Uani 1 1 d . . .
N3 N 0.6653(2) 0.6126(2) 0.14723(14) 0.0265(5) Uani 1 1 d . . .
N4 N 0.7037(2) 0.5013(2) 0.32378(13) 0.0254(5) Uani 1 1 d . . .
N5 N 0.7200(3) 0.5001(2) -0.06510(15) 0.0325(5) Uani 1 1 d . . .
C21 C 0.9834(3) 0.3940(3) 0.37767(16) 0.0264(6) Uani 1 1 d . . .
C22 C 0.8999(3) 0.2512(3) 0.43192(17) 0.0283(6) Uani 1 1 d . . .
C23 C 1.0635(3) 0.5025(3) 0.35033(16) 0.0256(6) Uani 1 1 d . . .
C24 C 1.1993(3) 0.5903(3) 0.38701(18) 0.0315(6) Uani 1 1 d . . .
H24 H 1.2502 0.5816 0.4322 0.038 Uiso 1 1 calc R . .
C25 C 1.2610(3) 0.6920(3) 0.35698(19) 0.0339(7) Uani 1 1 d . . .
H25 H 1.3539 0.7547 0.3820 0.041 Uiso 1 1 calc R . .
C26 C 1.1849(3) 0.7003(3) 0.28995(18) 0.0316(6) Uani 1 1 d . . .
H26 H 1.2253 0.7685 0.2680 0.038 Uiso 1 1 calc R . .
C27 C 1.0496(3) 0.6083(3) 0.25540(17) 0.0275(6) Uani 1 1 d . . .
H27 H 0.9985 0.6140 0.2090 0.033 Uiso 1 1 calc R . .
C28 C 0.8846(3) 0.1711(3) 0.48665(17) 0.0317(6) Uani 1 1 d . . .
C29 C 1.0004(4) 0.1847(3) 0.54062(19) 0.0401(7) Uani 1 1 d . . .
H29 H 1.0932 0.2455 0.5429 0.048 Uiso 1 1 calc R . .
C30 C 0.9792(4) 0.1083(3) 0.5914(2) 0.0487(9) Uani 1 1 d . . .
H30 H 1.0573 0.1154 0.6288 0.058 Uiso 1 1 calc R . .
C31 C 0.8439(4) 0.0225(3) 0.5869(2) 0.0485(9) Uani 1 1 d . . .
H31 H 0.8267 -0.0307 0.6212 0.058 Uiso 1 1 calc R . .
C32 C 0.7322(4) 0.0140(3) 0.5316(2) 0.0478(9) Uani 1 1 d . . .
H32 H 0.6385 -0.0455 0.5294 0.057 Uiso 1 1 calc R . .
N21 N 0.8473(2) 0.3245(2) 0.33894(13) 0.0250(5) Uani 1 1 d . . .
N22 N 0.7920(2) 0.2306(2) 0.37429(14) 0.0268(5) Uani 1 1 d . . .
N23 N 1.0231(3) 0.3522(2) 0.43660(14) 0.0307(5) Uani 1 1 d . . .
N24 N 0.9874(2) 0.5110(2) 0.28497(13) 0.0239(5) Uani 1 1 d . . .
N25 N 0.7503(3) 0.0859(2) 0.48098(16) 0.0418(7) Uani 1 1 d . . .
C41 C 0.5698(3) 0.1287(3) 0.16130(16) 0.0246(6) Uani 1 1 d . . .
C42 C 0.3702(3) 0.0990(3) 0.19691(16) 0.0258(6) Uani 1 1 d . . .
C43 C 0.6972(3) 0.1297(2) 0.12454(16) 0.0244(6) Uani 1 1 d . . .
C44 C 0.7047(3) 0.0307(3) 0.06294(17) 0.0294(6) Uani 1 1 d . . .
H44 H 0.6253 -0.0486 0.0427 0.035 Uiso 1 1 calc R . .
C45 C 0.8319(3) 0.0501(3) 0.03128(18) 0.0332(7) Uani 1 1 d . . .
H45 H 0.8402 -0.0160 -0.0112 0.040 Uiso 1 1 calc R . .
C46 C 0.9452(3) 0.1658(3) 0.06212(18) 0.0347(7) Uani 1 1 d . . .
H46 H 1.0318 0.1809 0.0403 0.042 Uiso 1 1 calc R . .
C47 C 0.9319(3) 0.2595(3) 0.12490(18) 0.0307(6) Uani 1 1 d . . .
H47 H 1.0112 0.3386 0.1465 0.037 Uiso 1 1 calc R . .
C48 C 0.2156(3) 0.0431(3) 0.20070(17) 0.0300(6) Uani 1 1 d . . .
C49 C 0.1549(3) 0.1203(3) 0.24169(18) 0.0291(6) Uani 1 1 d . . .
H49 H 0.2107 0.2078 0.2683 0.035 Uiso 1 1 calc R . .
C50 C 0.0124(3) 0.0700(4) 0.2440(2) 0.0447(8) Uani 1 1 d . . .
H50 H -0.0308 0.1231 0.2736 0.054 Uiso 1 1 calc R . .
C51 C -0.0709(3) -0.0560(4) 0.2045(2) 0.0451(9) Uani 1 1 d . . .
H51 H -0.1709 -0.0895 0.2054 0.054 Uiso 1 1 calc R . .
C52 C -0.0051(3) -0.1323(3) 0.1635(2) 0.0438(8) Uani 1 1 d . . .
H52 H -0.0605 -0.2198 0.1367 0.053 Uiso 1 1 calc R . .
N41 N 0.5841(2) 0.2339(2) 0.22037(14) 0.0250(5) Uani 1 1 d . . .
N42 N 0.4544(2) 0.2157(2) 0.24449(14) 0.0272(5) Uani 1 1 d . . .
N43 N 0.4366(2) 0.0397(2) 0.14312(14) 0.0273(5) Uani 1 1 d . . .
N44 N 0.8116(2) 0.2430(2) 0.15650(13) 0.0244(5) Uani 1 1 d . . .
N45 N 0.1393(3) -0.0839(3) 0.16087(17) 0.0466(7) Uani 1 1 d . . .
O1W O 0.4047(2) -0.2057(2) 0.03426(15) 0.0444(6) Uani 1 1 d D . .
H1WA H 0.375(3) -0.150(2) 0.058(2) 0.067 Uiso 1 1 d D . .
H1WB H 0.331(2) -0.2724(18) 0.012(2) 0.067 Uiso 1 1 d D . .
O2W O 0.5184(3) 0.2348(3) 0.42900(14) 0.0490(6) Uani 1 1 d D . .
H2WA H 0.582(3) 0.208(4) 0.414(2) 0.074 Uiso 1 1 d D . .
H2WB H 0.471(4) 0.233(4) 0.3860(12) 0.074 Uiso 1 1 d D . .
O3W O 0.5514(3) -0.1923(3) 0.18356(16) 0.0573(7) Uani 1 1 d D . .
H3WA H 0.524(4) -0.164(4) 0.2275(12) 0.086 Uiso 1 1 d D . .
H3WB H 0.487(3) -0.205(4) 0.1445(14) 0.086 Uiso 1 1 d D . .
O4W O 0.5143(3) -0.0735(3) 0.34209(18) 0.0678(8) Uani 1 1 d D . .
H4WA H 0.537(5) -0.073(4) 0.2953(11) 0.102 Uiso 1 1 d D . .
H4WB H 0.582(3) -0.013(3) 0.3768(18) 0.102 Uiso 1 1 d D . .
O5W O 0.9199(4) 0.3741(4) -0.0691(2) 0.0899(11) Uani 1 1 d D . .
H5WA H 0.900(6) 0.438(3) -0.051(4) 0.135 Uiso 1 1 d D . .
H5WB H 0.847(4) 0.311(3) -0.069(4) 0.135 Uiso 1 1 d D . .
O6W O 0.6965(9) 0.6513(8) 0.6349(5) 0.099(2) Uani 0.50 1 d PD . .
H6WA H 0.662(15) 0.616(9) 0.670(5) 0.148 Uiso 0.50 1 d PD . .
H6WB H 0.705(15) 0.727(4) 0.653(7) 0.148 Uiso 0.50 1 d PD . .
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'
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
N41 Cr1 N21 94.01(9) . .
N41 Cr1 N1 95.31(9) . .
N21 Cr1 N1 169.60(9) . .
N41 Cr1 N4 93.12(9) . .
N21 Cr1 N4 95.31(9) . .
N1 Cr1 N4 79.58(9) . .
N41 Cr1 N44 79.35(9) . .
N21 Cr1 N44 93.66(9) . .
N1 Cr1 N44 92.60(9) . .
N4 Cr1 N44 168.68(9) . .
N41 Cr1 N24 172.08(9) . .
N21 Cr1 N24 78.70(9) . .
N1 Cr1 N24 92.22(9) . .
N4 Cr1 N24 90.65(9) . .
N44 Cr1 N24 97.87(9) . .
N3 C1 N1 112.5(2) . .
N3 C1 C3 130.0(2) . .
N1 C1 C3 117.4(2) . .
N2 C2 N3 114.0(2) . .
N2 C2 C8 123.6(2) . .
N3 C2 C8 122.4(2) . .
N4 C3 C4 122.1(3) . .
N4 C3 C1 112.7(2) . .
C4 C3 C1 125.1(3) . .
C3 C4 C5 118.4(3) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
C6 C5 C4 119.9(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 118.8(3) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
N4 C7 C6 122.2(3) . .
N4 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
N5 C8 C9 122.1(3) . .
N5 C8 C2 117.2(2) . .
C9 C8 C2 120.7(3) . .
C10 C9 C8 119.5(3) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C9 C10 C11 119.2(3) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
C12 C11 C10 117.8(3) . .
C12 C11 H11 121.1 . .
C10 C11 H11 121.1 . .
N5 C12 C11 124.2(3) . .
N5 C12 H12 117.9 . .
C11 C12 H12 117.9 . .
C1 N1 N2 108.0(2) . .
C1 N1 Cr1 115.08(17) . .
N2 N1 Cr1 136.78(18) . .
C2 N2 N1 103.8(2) . .
C1 N3 C2 101.7(2) . .
C7 N4 C3 118.6(2) . .
C7 N4 Cr1 126.34(19) . .
C3 N4 Cr1 115.02(18) . .
C12 N5 C8 117.1(3) . .
N23 C21 N21 113.1(2) . .
N23 C21 C23 130.3(2) . .
N21 C21 C23 116.5(2) . .
N22 C22 N23 114.7(2) . .
N22 C22 C28 121.8(3) . .
N23 C22 C28 123.5(3) . .
N24 C23 C24 122.2(2) . .
N24 C23 C21 112.9(2) . .
C24 C23 C21 124.9(2) . .
C23 C24 C25 119.1(3) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
C26 C25 C24 118.9(3) . .
C26 C25 H25 120.5 . .
C24 C25 H25 120.5 . .
C27 C26 C25 119.2(3) . .
C27 C26 H26 120.4 . .
C25 C26 H26 120.4 . .
N24 C27 C26 122.5(3) . .
N24 C27 H27 118.7 . .
C26 C27 H27 118.7 . .
N25 C28 C29 122.9(3) . .
N25 C28 C22 115.6(3) . .
C29 C28 C22 121.5(3) . .
C28 C29 C30 119.0(3) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
C31 C30 C29 118.8(3) . .
C31 C30 H30 120.6 . .
C29 C30 H30 120.6 . .
C30 C31 C32 119.4(3) . .
C30 C31 H31 120.3 . .
C32 C31 H31 120.3 . .
N25 C32 C31 123.0(3) . .
N25 C32 H32 118.5 . .
C31 C32 H32 118.5 . .
C21 N21 N22 107.2(2) . .
C21 N21 Cr1 117.01(17) . .
N22 N21 Cr1 135.83(18) . .
C22 N22 N21 103.9(2) . .
C21 N23 C22 101.1(2) . .
C27 N24 C23 118.0(2) . .
C27 N24 Cr1 126.98(18) . .
C23 N24 Cr1 114.74(17) . .
C32 N25 C28 117.0(3) . .
N43 C41 N41 113.0(2) . .
N43 C41 C43 130.3(3) . .
N41 C41 C43 116.7(2) . .
N42 C42 N43 114.8(2) . .
N42 C42 C48 121.4(3) . .
N43 C42 C48 123.7(3) . .
N44 C43 C44 121.9(2) . .
N44 C43 C41 112.5(2) . .
C44 C43 C41 125.6(2) . .
C43 C44 C45 118.3(3) . .
C43 C44 H44 120.8 . .
C45 C44 H44 120.8 . .
C46 C45 C44 119.4(3) . .
C46 C45 H45 120.3 . .
C44 C45 H45 120.3 . .
C45 C46 C47 119.3(3) . .
C45 C46 H46 120.3 . .
C47 C46 H46 120.3 . .
N44 C47 C46 122.4(3) . .
N44 C47 H47 118.8 . .
C46 C47 H47 118.8 . .
C49 C48 N45 122.8(3) . .
C49 C48 C42 118.3(3) . .
N45 C48 C42 118.9(3) . .
C48 C49 C50 118.5(3) . .
C48 C49 H49 120.7 . .
C50 C49 H49 120.7 . .
C49 C50 C51 121.7(3) . .
C49 C50 H50 119.1 . .
C51 C50 H50 119.1 . .
C50 C51 C52 118.2(3) . .
C50 C51 H51 120.9 . .
C52 C51 H51 120.9 . .
N45 C52 C51 121.2(3) . .
N45 C52 H52 119.4 . .
C51 C52 H52 119.4 . .
C41 N41 N42 107.7(2) . .
C41 N41 Cr1 116.49(17) . .
N42 N41 Cr1 135.70(18) . .
C42 N42 N41 103.6(2) . .
C41 N43 C42 100.9(2) . .
C47 N44 C43 118.6(2) . .
C47 N44 Cr1 126.35(19) . .
C43 N44 Cr1 114.99(17) . .
C48 N45 C52 117.5(3) . .
H1WA O1W H1WB 106.5(9) . .
H2WA O2W H2WB 106.8(9) . .
H3WA O3W H3WB 106.2(9) . .
H4WA O4W H4WB 105.8(9) . .
H5WA O5W H5WB 106.0(9) . .
H6WA O6W H6WB 106.8(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 N41 1.990(2) .
Cr1 N21 1.996(2) .
Cr1 N1 2.008(2) .
Cr1 N4 2.065(2) .
Cr1 N44 2.068(2) .
Cr1 N24 2.098(2) .
C1 N3 1.335(3) .
C1 N1 1.343(3) .
C1 C3 1.460(4) .
C2 N2 1.346(3) .
C2 N3 1.366(3) .
C2 C8 1.465(4) .
C3 N4 1.365(3) .
C3 C4 1.378(4) .
C4 C5 1.388(4) .
C4 H4 0.9500 .
C5 C6 1.373(4) .
C5 H5 0.9500 .
C6 C7 1.393(4) .
C6 H6 0.9500 .
C7 N4 1.334(4) .
C7 H7 0.9500 .
C8 N5 1.350(4) .
C8 C9 1.386(4) .
C9 C10 1.381(4) .
C9 H9 0.9500 .
C10 C11 1.382(4) .
C10 H10 0.9500 .
C11 C12 1.379(4) .
C11 H11 0.9500 .
C12 N5 1.344(4) .
C12 H12 0.9500 .
N1 N2 1.361(3) .
C21 N23 1.332(3) .
C21 N21 1.344(3) .
C21 C23 1.465(4) .
C22 N22 1.331(4) .
C22 N23 1.367(4) .
C22 C28 1.477(4) .
C23 N24 1.364(3) .
C23 C24 1.377(4) .
C24 C25 1.390(4) .
C24 H24 0.9500 .
C25 C26 1.385(4) .
C25 H25 0.9500 .
C26 C27 1.381(4) .
C26 H26 0.9500 .
C27 N24 1.345(3) .
C27 H27 0.9500 .
C28 N25 1.352(4) .
C28 C29 1.380(4) .
C29 C30 1.385(4) .
C29 H29 0.9500 .
C30 C31 1.366(5) .
C30 H30 0.9500 .
C31 C32 1.384(5) .
C31 H31 0.9500 .
C32 N25 1.344(4) .
C32 H32 0.9500 .
N21 N22 1.367(3) .
C41 N43 1.337(3) .
C41 N41 1.336(4) .
C41 C43 1.469(4) .
C42 N42 1.334(4) .
C42 N43 1.366(4) .
C42 C48 1.480(4) .
C43 N44 1.366(3) .
C43 C44 1.384(4) .
C44 C45 1.395(4) .
C44 H44 0.9500 .
C45 C46 1.377(4) .
C45 H45 0.9500 .
C46 C47 1.378(4) .
C46 H46 0.9500 .
C47 N44 1.336(3) .
C47 H47 0.9500 .
C48 C49 1.351(4) .
C48 N45 1.375(4) .
C49 C50 1.359(4) .
C49 H49 0.9500 .
C50 C51 1.376(5) .
C50 H50 0.9500 .
C51 C52 1.383(5) .
C51 H51 0.9500 .
C52 N45 1.376(4) .
C52 H52 0.9500 .
N41 N42 1.362(3) .
O1W H1WA 0.842(5) .
O1W H1WB 0.843(5) .
O2W H2WA 0.840(5) .
O2W H2WB 0.841(5) .
O3W H3WA 0.844(5) .
O3W H3WB 0.845(5) .
O4W H4WA 0.846(5) .
O4W H4WB 0.843(5) .
O5W H5WA 0.844(5) .
O5W H5WB 0.844(5) .
O6W H6WA 0.841(5) .
O6W H6WB 0.841(5) .
