#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:15:57 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179016 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/14/4121489.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_4121489
loop_
_publ_author_name
'Shen, Jingmei'
'Yap, Glenn P. A.'
'Theopold, Klaus H.'
_publ_section_title
;
 Chromium mediated reductive coupling of isonitrile forms unusual
 heterocycles.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3382
_journal_page_last               3384
_journal_paper_doi               10.1021/ja501291p
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C54 H80 Cr N6'
_chemical_formula_weight         865.24
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 107.769(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.870(8)
_cell_length_b                   8.298(3)
_cell_length_c                   24.800(8)
_cell_measurement_reflns_used    4901
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.31
_cell_measurement_theta_min      2.45
_cell_volume                     5070(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48503
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_min         0.827
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         11689
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0702P)²+3.3031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7810
_reflns_number_total             11689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja501291p_si_001.cif
_cod_data_source_block           kla0061
_cod_database_code               4121489
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.977
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.5000 0.54233(7) 0.2500 0.02942(16) Uani 1 2 d S T P . .
Cr2 Cr 0.0000 0.58082(7) 0.2500 0.03193(16) Uani 1 2 d S T P . .
N1 N 0.46432(8) 0.7357(3) 0.20270(8) 0.0289(5) Uani 1 1 d . . . . .
N2 N 0.41672(11) 0.4310(4) 0.30968(12) 0.0565(7) Uani 1 1 d . . . . .
N3 N 0.42917(12) 0.3086(4) 0.15937(12) 0.0615(8) Uani 1 1 d . . . . .
N4 N 0.03661(8) 0.7728(3) 0.22632(9) 0.0318(5) Uani 1 1 d . . . . .
N6 N 0.06614(13) 0.3383(4) 0.20343(15) 0.0731(10) Uani 1 1 d . . . . .
C1 C 0.48051(10) 0.8816(3) 0.22393(11) 0.0340(6) Uani 1 1 d . . . . .
H1 H 0.4662 0.9781 0.2045 0.041 Uiso 1 1 calc R U . . .
C2 C 0.36876(10) 0.7361(3) 0.14522(11) 0.0324(6) Uani 1 1 d . . . . .
C3 C 0.33016(11) 0.7387(4) 0.09243(12) 0.0401(7) Uani 1 1 d . . . . .
H3 H 0.2928 0.7366 0.0899 0.048 Uiso 1 1 calc R U . . .
C4 C 0.34467(12) 0.7442(4) 0.04327(11) 0.0426(7) Uani 1 1 d . . . . .
H4 H 0.3176 0.7453 0.0074 0.051 Uiso 1 1 calc R U . . .
C5 C 0.39858(12) 0.7479(4) 0.04679(11) 0.0418(7) Uani 1 1 d . . . . .
H5 H 0.4085 0.7529 0.0130 0.050 Uiso 1 1 calc R U . . .
C6 C 0.43892(11) 0.7443(3) 0.09869(11) 0.0349(6) Uani 1 1 d . . . . .
C7 C 0.42382(10) 0.7380(3) 0.14865(10) 0.0295(5) Uani 1 1 d . . . . .
C8 C 0.35057(11) 0.7388(4) 0.19822(11) 0.0389(7) Uani 1 1 d . . . . .
H8 H 0.3834 0.7228 0.2318 0.047 Uiso 1 1 calc R U . . .
C9 C 0.32604(15) 0.9033(4) 0.20420(15) 0.0615(9) Uani 1 1 d . . . . .
H9A H 0.3530 0.9879 0.2061 0.092 Uiso 1 1 calc R U . . .
H9B H 0.3155 0.9050 0.2389 0.092 Uiso 1 1 calc R U . . .
H9C H 0.2940 0.9223 0.1714 0.092 Uiso 1 1 calc R U . . .
C10 C 0.31069(12) 0.6038(4) 0.19783(14) 0.0513(8) Uani 1 1 d . . . . .
H10A H 0.2790 0.6135 0.1641 0.077 Uiso 1 1 calc R U . . .
H10B H 0.2990 0.6114 0.2318 0.077 Uiso 1 1 calc R U . . .
H10C H 0.3283 0.4995 0.1974 0.077 Uiso 1 1 calc R U . . .
C11 C 0.49830(12) 0.7538(4) 0.10089(12) 0.0450(7) Uani 1 1 d . . . . .
H11 H 0.5210 0.7285 0.1405 0.054 Uiso 1 1 calc R U . . .
C12 C 0.51238(16) 0.9241(5) 0.08683(19) 0.0775(12) Uani 1 1 d . . . . .
H12A H 0.5510 0.9294 0.0899 0.116 Uiso 1 1 calc R U . . .
H12B H 0.5046 1.0006 0.1134 0.116 Uiso 1 1 calc R U . . .
H12C H 0.4906 0.9516 0.0481 0.116 Uiso 1 1 calc R U . . .
C13 C 0.51161(15) 0.6307(5) 0.06152(15) 0.0686(11) Uani 1 1 d . . . . .
H13A H 0.5009 0.5230 0.0704 0.103 Uiso 1 1 calc R U . . .
H13B H 0.5507 0.6322 0.0667 0.103 Uiso 1 1 calc R U . . .
H13C H 0.4918 0.6577 0.0222 0.103 Uiso 1 1 calc R U . . .
C14 C 0.44739(11) 0.4806(4) 0.28761(12) 0.0389(6) Uani 1 1 d . . . . .
C15 C 0.36930(19) 0.1958(5) 0.32521(18) 0.0764(12) Uani 1 1 d . U . . .
H15A H 0.4014 0.1279 0.3276 0.092 Uiso 1 1 calc R U . . .
H15B H 0.3468 0.1996 0.2850 0.092 Uiso 1 1 calc R U . . .
C16 C 0.33661(18) 0.1171(6) 0.3596(2) 0.0887(14) Uani 1 1 d . U . . .
H16A H 0.3617 0.0776 0.3958 0.106 Uiso 1 1 calc R U . . .
H16B H 0.3168 0.0231 0.3385 0.106 Uiso 1 1 calc R U . . .
C17 C 0.29599(19) 0.2346(7) 0.3718(2) 0.1016(17) Uani 1 1 d . U . . .
H17A H 0.2649 0.2460 0.3369 0.122 Uiso 1 1 calc R U . . .
H17B H 0.2820 0.1860 0.4011 0.122 Uiso 1 1 calc R U . . .
C18 C 0.31584(18) 0.3918(6) 0.39043(18) 0.0852(13) Uani 1 1 d . U . . .
H18A H 0.3401 0.3855 0.4299 0.102 Uiso 1 1 calc R U . . .
H18B H 0.2849 0.4625 0.3900 0.102 Uiso 1 1 calc R U . . .
C19 C 0.34602(15) 0.4638(5) 0.35433(15) 0.0654(10) Uani 1 1 d . U . . .
H19A H 0.3197 0.4939 0.3175 0.078 Uiso 1 1 calc R U . . .
H19B H 0.3638 0.5640 0.3726 0.078 Uiso 1 1 calc R U . . .
C20 C 0.38764(17) 0.3584(5) 0.34363(19) 0.0706(11) Uani 1 1 d . U . . .
H20 H 0.4152 0.3438 0.3816 0.085 Uiso 1 1 calc R U . . .
C21 C 0.45599(12) 0.3980(4) 0.19346(12) 0.0395(6) Uani 1 1 d . . . . .
C22 C 0.40933(15) 0.2790(5) 0.05738(16) 0.0658(10) Uani 1 1 d . . . . .
H22A H 0.4466 0.2395 0.0624 0.079 Uiso 1 1 calc R U . . .
H22B H 0.4096 0.3976 0.0533 0.079 Uiso 1 1 calc R U . . .
C23 C 0.37169(16) 0.2077(5) 0.00388(15) 0.0704(11) Uani 1 1 d . . . . .
H23A H 0.3798 0.2567 -0.0291 0.085 Uiso 1 1 calc R U . . .
H23B H 0.3789 0.0906 0.0034 0.085 Uiso 1 1 calc R U . . .
C24 C 0.31369(17) 0.2319(6) -0.00228(16) 0.0824(13) Uani 1 1 d . . . . .
H24A H 0.3041 0.3452 -0.0134 0.099 Uiso 1 1 calc R U . . .
H24B H 0.2919 0.1623 -0.0334 0.099 Uiso 1 1 calc R U . . .
C25 C 0.29854(15) 0.1967(6) 0.04888(16) 0.0743(12) Uani 1 1 d . . . . .
H25A H 0.2981 0.0784 0.0538 0.089 Uiso 1 1 calc R U . . .
H25B H 0.2612 0.2368 0.0434 0.089 Uiso 1 1 calc R U . . .
C26 C 0.33540(14) 0.2692(5) 0.10184(14) 0.0568(9) Uani 1 1 d . . . . .
H26A H 0.3265 0.2239 0.1348 0.068 Uiso 1 1 calc R U . . .
H26B H 0.3290 0.3869 0.1013 0.068 Uiso 1 1 calc R U . . .
C27 C 0.39406(15) 0.2392(5) 0.10876(14) 0.0641(10) Uani 1 1 d . . . . .
H27 H 0.3991 0.1200 0.1137 0.077 Uiso 1 1 calc R U . . .
C28 C 0.02001(11) 0.9182(4) 0.23695(12) 0.0405(7) Uani 1 1 d . . . . .
H28 H 0.0347 1.0149 0.2272 0.049 Uiso 1 1 calc R U . . .
C29 C 0.13328(11) 0.7771(3) 0.23275(12) 0.0363(6) Uani 1 1 d . . . . .
C30 C 0.17272(12) 0.7783(4) 0.20505(14) 0.0459(7) Uani 1 1 d . . . . .
H30 H 0.2099 0.7805 0.2269 0.055 Uiso 1 1 calc R U . . .
C31 C 0.15940(12) 0.7764(4) 0.14700(14) 0.0466(7) Uani 1 1 d . . . . .
H31 H 0.1871 0.7764 0.1291 0.056 Uiso 1 1 calc R U . . .
C32 C 0.10560(12) 0.7744(4) 0.11500(13) 0.0455(7) Uani 1 1 d . . . . .
H32 H 0.0964 0.7740 0.0749 0.055 Uiso 1 1 calc R U . . .
C33 C 0.06442(11) 0.7729(4) 0.14029(12) 0.0392(6) Uani 1 1 d . . . . .
C34 C 0.07835(10) 0.7734(3) 0.19941(11) 0.0330(6) Uani 1 1 d . . . . .
C35 C 0.15027(12) 0.7858(4) 0.29668(13) 0.0499(8) Uani 1 1 d . . . . .
H35 H 0.1176 0.7635 0.3090 0.060 Uiso 1 1 calc R U . . .
C36 C 0.1702(2) 0.9554(6) 0.31616(18) 0.0940(15) Uani 1 1 d . . . . .
H36A H 0.2013 0.9817 0.3030 0.141 Uiso 1 1 calc R U . . .
H36B H 0.1812 0.9604 0.3576 0.141 Uiso 1 1 calc R U . . .
H36C H 0.1410 1.0329 0.3004 0.141 Uiso 1 1 calc R U . . .
C37 C 0.19372(15) 0.6628(6) 0.32492(16) 0.0760(12) Uani 1 1 d . . . . .
H37A H 0.1798 0.5539 0.3140 0.114 Uiso 1 1 calc R U . . .
H37B H 0.2034 0.6741 0.3661 0.114 Uiso 1 1 calc R U . . .
H37C H 0.2259 0.6810 0.3128 0.114 Uiso 1 1 calc R U . . .
C38 C 0.00588(12) 0.7783(5) 0.10301(13) 0.0537(9) Uani 1 1 d . . . . .
H38 H -0.0178 0.7542 0.1272 0.064 Uiso 1 1 calc R U . . .
C39 C -0.00774(18) 0.9487(6) 0.0787(2) 0.0956(16) Uani 1 1 d . . . . .
H39A H 0.0155 0.9756 0.0553 0.143 Uiso 1 1 calc R U . . .
H39B H -0.0015 1.0264 0.1098 0.143 Uiso 1 1 calc R U . . .
H39C H -0.0459 0.9530 0.0554 0.143 Uiso 1 1 calc R U . . .
C40 C -0.00639(15) 0.6560(6) 0.05561(17) 0.0755(12) Uani 1 1 d . . . . .
H40A H 0.0166 0.6771 0.0314 0.113 Uiso 1 1 calc R U . . .
H40B H -0.0447 0.6643 0.0330 0.113 Uiso 1 1 calc R U . . .
H40C H 0.0010 0.5474 0.0716 0.113 Uiso 1 1 calc R U . . .
C41 C 0.04214(12) 0.4329(4) 0.22096(14) 0.0448(7) Uani 1 1 d . . . . .
C42 C 0.10553(14) 0.2671(4) 0.18081(16) 0.0548(9) Uani 1 1 d . . . . .
H42 H 0.1026 0.1475 0.1839 0.066 Uiso 1 1 calc R U . . .
C43 C 0.09469(15) 0.3066(5) 0.11890(16) 0.0640(10) Uani 1 1 d . . . . .
H43A H 0.0583 0.2661 0.0971 0.077 Uiso 1 1 calc R U . . .
H43B H 0.0948 0.4251 0.1141 0.077 Uiso 1 1 calc R U . . .
C44 C 0.13682(18) 0.2322(6) 0.09617(17) 0.0780(12) Uani 1 1 d . . . . .
H44A H 0.1328 0.1135 0.0955 0.094 Uiso 1 1 calc R U . . .
H44B H 0.1308 0.2691 0.0568 0.094 Uiso 1 1 calc R U . . .
C45 C 0.19326(18) 0.2757(7) 0.1311(2) 0.0948(16) Uani 1 1 d . . . . .
H45A H 0.2195 0.2153 0.1170 0.114 Uiso 1 1 calc R U . . .
H45B H 0.1992 0.3921 0.1264 0.114 Uiso 1 1 calc R U . . .
C46 C 0.20395(15) 0.2404(6) 0.1919(2) 0.0780(12) Uani 1 1 d . . . . .
H46A H 0.2402 0.2826 0.2133 0.094 Uiso 1 1 calc R U . . .
H46B H 0.2044 0.1222 0.1974 0.094 Uiso 1 1 calc R U . . .
C47 C 0.16197(15) 0.3140(5) 0.21469(16) 0.0631(9) Uani 1 1 d . . . . .
H47A H 0.1687 0.2791 0.2544 0.076 Uiso 1 1 calc R U . . .
H47B H 0.1653 0.4328 0.2145 0.076 Uiso 1 1 calc R U . . .
C48 C 0.0573(3) 0.5223(12) 0.3178(2) 0.0395(15) Uani 0.604(5) 1 d G U P A 1
N5 N 0.08028(19) 0.4751(8) 0.3656(2) 0.0583(15) Uani 0.604(5) 1 d G U P A 1
C49 C 0.1580(3) 0.4729(7) 0.4511(4) 0.0779(18) Uani 0.604(5) 1 d G U P A 1
H49A H 0.1488 0.5823 0.4612 0.094 Uiso 0.604(5) 1 calc R U P A 1
H49B H 0.1828 0.4848 0.4278 0.094 Uiso 0.604(5) 1 calc R U P A 1
C50 C 0.1870(4) 0.3833(10) 0.5045(3) 0.1021(17) Uani 0.604(5) 1 d G U P A 1
H50A H 0.2234 0.4316 0.5211 0.123 Uiso 0.604(5) 1 calc R U P A 1
H50B H 0.1667 0.3975 0.5321 0.123 Uiso 0.604(5) 1 calc R U P A 1
C51 C 0.1934(3) 0.2096(10) 0.4959(3) 0.092(3) Uani 0.604(5) 1 d G U P A 1
H51A H 0.2224 0.1946 0.4780 0.111 Uiso 0.604(5) 1 calc R U P A 1
H51B H 0.2054 0.1561 0.5334 0.111 Uiso 0.604(5) 1 calc R U P A 1
C52 C 0.1439(3) 0.1294(7) 0.4608(3) 0.080(3) Uani 0.604(5) 1 d G U P A 1
H52A H 0.1185 0.1170 0.4834 0.096 Uiso 0.604(5) 1 calc R U P A 1
H52B H 0.1535 0.0200 0.4511 0.096 Uiso 0.604(5) 1 calc R U P A 1
C53 C 0.1154(3) 0.2166(6) 0.4073(2) 0.0726(13) Uani 0.604(5) 1 d G U P A 1
H53A H 0.0795 0.1661 0.3898 0.087 Uiso 0.604(5) 1 calc R U P A 1
H53B H 0.1368 0.2054 0.3805 0.087 Uiso 0.604(5) 1 calc R U P A 1
C54 C 0.10756(17) 0.3921(6) 0.41674(17) 0.0541(11) Uani 0.604(5) 1 d G U P A 1
H54A H 0.0823 0.3962 0.4402 0.065 Uiso 0.604(5) 1 calc R U P A 1
C48' C 0.0482(6) 0.518(2) 0.3244(5) 0.0395(15) Uani 0.396(5) 1 d . U P A 2
N5' N 0.0924(4) 0.4708(16) 0.3561(5) 0.0583(15) Uani 0.396(5) 1 d . U P A 2
C49' C 0.1501(7) 0.4864(18) 0.4539(7) 0.0779(18) Uani 0.396(5) 1 d . U P A 2
H49C H 0.1176 0.5281 0.4624 0.094 Uiso 0.396(5) 1 calc R U P A 2
H49D H 0.1723 0.5794 0.4492 0.094 Uiso 0.396(5) 1 calc R U P A 2
C50' C 0.1851(8) 0.373(2) 0.5054(7) 0.1021(17) Uani 0.396(5) 1 d . U P A 2
H50C H 0.2238 0.3998 0.5116 0.123 Uiso 0.396(5) 1 calc R U P A 2
H50D H 0.1763 0.4087 0.5398 0.123 Uiso 0.396(5) 1 calc R U P A 2
C51' C 0.1812(8) 0.218(2) 0.5035(7) 0.092(3) Uani 0.396(5) 1 d . U P A 2
H51C H 0.1583 0.1872 0.5273 0.111 Uiso 0.396(5) 1 calc R U P A 2
H51D H 0.2179 0.1749 0.5222 0.111 Uiso 0.396(5) 1 calc R U P A 2
C52' C 0.1597(6) 0.1321(17) 0.4490(6) 0.080(3) Uani 0.396(5) 1 d . U P A 2
H52C H 0.1422 0.0312 0.4558 0.096 Uiso 0.396(5) 1 calc R U P A 2
H52D H 0.1905 0.1019 0.4353 0.096 Uiso 0.396(5) 1 calc R U P A 2
C53' C 0.1190(6) 0.2268(15) 0.4029(6) 0.0726(13) Uani 0.396(5) 1 d . U P A 2
H53C H 0.1151 0.1745 0.3660 0.087 Uiso 0.396(5) 1 calc R U P A 2
H53D H 0.0832 0.2221 0.4096 0.087 Uiso 0.396(5) 1 calc R U P A 2
C54' C 0.1330(4) 0.3874(12) 0.3996(4) 0.0541(11) Uani 0.396(5) 1 d . U P A 2
H54B H 0.1657 0.3846 0.3862 0.065 Uiso 0.396(5) 1 calc R U P A 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'
N N 0.0061 0.0033 '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
C21 Cr1 C21 103.26(17) . 2_655
C21 Cr1 C14 80.83(12) . .
C21 Cr1 C14 80.31(12) 2_655 .
C21 Cr1 C14 80.30(12) . 2_655
C21 Cr1 C14 80.83(12) 2_655 2_655
C14 Cr1 C14 149.38(18) . 2_655
C21 Cr1 N1 166.31(10) . 2_655
C21 Cr1 N1 90.41(10) 2_655 2_655
C14 Cr1 N1 101.09(10) . 2_655
C14 Cr1 N1 102.94(10) 2_655 2_655
C21 Cr1 N1 90.41(10) . .
C21 Cr1 N1 166.31(11) 2_655 .
C14 Cr1 N1 102.94(10) . .
C14 Cr1 N1 101.09(10) 2_655 .
N1 Cr1 N1 75.93(12) 2_655 .
C41 Cr2 C41 100.59(18) 2 .
C41 Cr2 C48 78.0(3) 2 2
C41 Cr2 C48 83.4(3) . 2
C41 Cr2 C48 83.4(3) 2 .
C41 Cr2 C48 78.0(3) . .
C48 Cr2 C48 150.9(6) 2 .
C41 Cr2 C48' 75.4(5) 2 .
C41 Cr2 C48' 85.0(5) . .
C41 Cr2 C48' 85.0(5) 2 2
C41 Cr2 C48' 75.4(5) . 2
C48' Cr2 C48' 149.3(11) . 2
C41 Cr2 N4 91.42(11) 2 2
C41 Cr2 N4 167.96(11) . 2
C48 Cr2 N4 98.5(3) 2 2
C48 Cr2 N4 104.3(3) . 2
C48' Cr2 N4 98.9(5) . 2
C48' Cr2 N4 105.1(5) 2 2
C41 Cr2 N4 167.96(11) 2 .
C41 Cr2 N4 91.42(11) . .
C48 Cr2 N4 104.3(3) 2 .
C48 Cr2 N4 98.5(3) . .
C48' Cr2 N4 105.1(5) . .
C48' Cr2 N4 98.9(5) 2 .
N4 Cr2 N4 76.57(12) 2 .
C1 N1 C7 114.2(2) . .
C1 N1 Cr1 117.06(17) . .
C7 N1 Cr1 128.74(17) . .
C14 N2 C20 169.8(4) . .
C21 N3 C27 164.3(4) . .
C28 N4 C34 115.0(2) . .
C28 N4 Cr2 116.50(17) . .
C34 N4 Cr2 128.47(17) . .
C41 N6 C42 161.6(4) . .
N1 C1 C1 114.97(14) . 2_655
C3 C2 C7 119.0(2) . .
C3 C2 C8 119.5(2) . .
C7 C2 C8 121.5(2) . .
C4 C3 C2 121.6(3) . .
C5 C4 C3 119.3(3) . .
C4 C5 C6 121.4(3) . .
C5 C6 C7 119.0(2) . .
C5 C6 C11 119.8(2) . .
C7 C6 C11 121.2(2) . .
C2 C7 C6 119.8(2) . .
C2 C7 N1 119.9(2) . .
C6 C7 N1 120.3(2) . .
C10 C8 C2 111.8(2) . .
C10 C8 C9 110.9(3) . .
C2 C8 C9 110.0(2) . .
C6 C11 C13 111.4(3) . .
C6 C11 C12 110.4(3) . .
C13 C11 C12 111.0(3) . .
N2 C14 Cr1 174.7(3) . .
C20 C15 C16 113.9(3) . .
C15 C16 C17 111.8(4) . .
C18 C17 C16 116.5(4) . .
C17 C18 C19 112.2(4) . .
C20 C19 C18 114.8(4) . .
N2 C20 C15 112.8(3) . .
N2 C20 C19 113.8(3) . .
C15 C20 C19 114.9(4) . .
N3 C21 Cr1 179.3(3) . .
C27 C22 C23 113.5(3) . .
C24 C23 C22 113.7(3) . .
C25 C24 C23 114.5(3) . .
C24 C25 C26 114.4(3) . .
C25 C26 C27 112.8(3) . .
N3 C27 C22 113.6(3) . .
N3 C27 C26 112.6(3) . .
C22 C27 C26 113.0(3) . .
N4 C28 C28 115.22(15) . 2
C30 C29 C34 118.0(3) . .
C30 C29 C35 119.6(3) . .
C34 C29 C35 122.3(2) . .
C31 C30 C29 121.9(3) . .
C30 C31 C32 119.4(3) . .
C31 C32 C33 121.3(3) . .
C32 C33 C34 119.0(3) . .
C32 C33 C38 119.0(3) . .
C34 C33 C38 122.0(2) . .
C33 C34 C29 120.4(2) . .
C33 C34 N4 119.9(2) . .
C29 C34 N4 119.7(2) . .
C29 C35 C37 112.8(3) . .
C29 C35 C36 109.8(3) . .
C37 C35 C36 110.0(3) . .
C40 C38 C33 112.9(3) . .
C40 C38 C39 110.1(3) . .
C33 C38 C39 109.5(3) . .
N6 C41 Cr2 177.2(3) . .
N6 C42 C47 111.2(3) . .
N6 C42 C43 112.0(3) . .
C47 C42 C43 111.1(3) . .
C44 C43 C42 111.1(3) . .
C45 C44 C43 112.0(4) . .
C46 C45 C44 112.9(3) . .
C45 C46 C47 111.9(4) . .
C42 C47 C46 112.1(3) . .
N5 C48 Cr2 160.8(4) . .
C48 N5 C54 169.5 . .
C54 C49 C50 113.4 . .
C51 C50 C49 113.8 . .
C52 C51 C50 114.4 . .
C51 C52 C53 114.3 . .
C52 C53 C54 112.7 . .
N5 C54 C49 113.7 . .
N5 C54 C53 112.6 . .
C49 C54 C53 113.1 . .
N5' C48' Cr2 152.0(12) . .
C48' N5' C54' 162.6(11) . .
C54' C49' C50' 109.1(10) . .
C51' C50' C49' 121.9(11) . .
C50' C51' C52' 121.3(12) . .
C51' C52' C53' 114.8(12) . .
C54' C53' C52' 114.0(10) . .
C53' C54' N5' 111.3(9) . .
C53' C54' C49' 118.5(10) . .
N5' C54' C49' 110.8(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 C21 1.929(3) .
Cr1 C21 1.929(3) 2_655
Cr1 C14 1.939(3) .
Cr1 C14 1.939(3) 2_655
Cr1 N1 2.035(2) 2_655
Cr1 N1 2.035(2) .
Cr2 C41 1.922(3) 2
Cr2 C41 1.922(3) .
Cr2 C48 1.933(5) 2
Cr2 C48 1.933(5) .
Cr2 C48' 1.954(10) .
Cr2 C48' 1.954(10) 2
Cr2 N4 2.029(2) 2
Cr2 N4 2.030(2) .
N1 C1 1.336(3) .
N1 C7 1.427(3) .
N2 C14 1.168(4) .
N2 C20 1.423(4) .
N3 C21 1.178(4) .
N3 C27 1.427(4) .
N4 C28 1.334(4) .
N4 C34 1.432(3) .
N6 C41 1.164(4) .
N6 C42 1.432(4) .
C1 C1 1.376(5) 2_655
C2 C3 1.383(4) .
C2 C7 1.401(4) .
C2 C8 1.525(4) .
C3 C4 1.381(4) .
C4 C5 1.371(4) .
C5 C6 1.388(4) .
C6 C7 1.409(3) .
C6 C11 1.522(4) .
C8 C10 1.521(4) .
C8 C9 1.531(4) .
C11 C13 1.523(5) .
C11 C12 1.526(5) .
C15 C20 1.457(6) .
C15 C16 1.519(5) .
C16 C17 1.530(7) .
C17 C18 1.426(7) .
C18 C19 1.482(5) .
C19 C20 1.472(5) .
C22 C27 1.482(5) .
C22 C23 1.507(5) .
C23 C24 1.475(6) .
C24 C25 1.467(5) .
C25 C26 1.494(5) .
C26 C27 1.495(5) .
C28 C28 1.379(5) 2
C29 C30 1.393(4) .
C29 C34 1.410(4) .
C29 C35 1.512(4) .
C30 C31 1.374(4) .
C31 C32 1.376(4) .
C32 C33 1.391(4) .
C33 C34 1.399(4) .
C33 C38 1.515(4) .
C35 C37 1.522(5) .
C35 C36 1.526(5) .
C38 C40 1.511(5) .
C38 C39 1.536(5) .
C42 C47 1.497(5) .
C42 C43 1.510(5) .
C43 C44 1.504(5) .
C44 C45 1.497(6) .
C45 C46 1.476(6) .
C46 C47 1.499(5) .
C48 N5 1.2173 .
N5 C54 1.4273 .
C49 C54 1.4820 .
C49 C50 1.5054 .
C50 C51 1.4739 .
C51 C52 1.4695 .
C52 C53 1.4941 .
C53 C54 1.4982 .
C48' N5' 1.239(12) .
N5' C54' 1.433(11) .
C49' C54' 1.522(18) .
C49' C50' 1.619(15) .
C50' C51' 1.291(17) .
C51' C52' 1.48(2) .
C52' C53' 1.517(14) .
C53' C54' 1.390(15) .
