#------------------------------------------------------------------------------
#$Date: 2015-10-12 16:39:54 +0300 (Mon, 12 Oct 2015) $
#$Revision: 165893 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/79/7117919.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_7117919
loop_
_publ_author_name
'Eser S. Akturk'
'Glenn P. A. Yap'
'Klaus H. Theopold'
_publ_section_title
;
 Mechanism-based design of labile precursors for chromium(I) chemistry
;
_journal_name_full               Chem.Commun.
_journal_page_first              15402
_journal_paper_doi               10.1039/C5cc05993C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C62 H108 B2 Cr2 N14 O2'
_chemical_formula_weight         1207.24
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4997(7)
_cell_length_b                   26.8005(19)
_cell_length_c                   14.0071(10)
_cell_measurement_reflns_used    6733
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.06
_cell_measurement_theta_min      2.28
_cell_volume                     3550.8(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0466
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44470
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         2.108
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     1229
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0848P)²+2.7455P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1857
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                6084
_reflns_number_total             8127
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc05993c2.cif
_cod_data_source_block           kla0247
_cod_database_code               7117919
_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   0.915
_shelx_estimated_absorpt_t_max   0.952
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
Cr Cr 0.52240(5) 0.45033(2) 0.86141(3) 0.03907(15) Uani 1 1 d . U . . .
B1 B 0.5651(3) 0.39075(10) 0.6710(2) 0.0352(6) Uani 1 1 d . U . . .
H1 H 0.5790 0.3723 0.6105 0.042 Uiso 1 1 calc R U . A 1
N7 N 0.5048(2) 0.48660(8) 0.96551(15) 0.0399(5) Uani 1 1 d . U . . .
N1 N 0.6378(2) 0.38415(8) 0.84795(15) 0.0383(5) Uani 1 1 d D U . . .
N2 N 0.6402(2) 0.36301(7) 0.75875(14) 0.0356(5) Uani 1 1 d D U . . .
C1 C 0.7139(3) 0.35526(10) 0.91018(19) 0.0440(6) Uani 1 1 d D U . . .
C2 C 0.7665(3) 0.31478(11) 0.8622(2) 0.0503(7) Uani 1 1 d D U . . .
H2A H 0.8243 0.2886 0.8896 0.060 Uiso 1 1 calc R U . . .
C3 C 0.7179(3) 0.32040(9) 0.76715(19) 0.0408(6) Uani 1 1 d D U . . .
C4 C 0.7312(4) 0.36848(13) 1.0153(2) 0.0599(8) Uani 1 1 d D U . . .
H4A H 0.7189 0.4054 1.0211 0.072 Uiso 1 1 calc R U . . .
C5 C 0.8767(5) 0.35510(17) 1.0618(3) 0.0799(11) Uani 1 1 d D U . . .
H5A H 0.9489 0.3713 1.0269 0.120 Uiso 1 1 calc R U . . .
H5B H 0.8893 0.3188 1.0602 0.120 Uiso 1 1 calc R U . . .
H5C H 0.8859 0.3666 1.1286 0.120 Uiso 1 1 calc R U . . .
C6 C 0.6181(5) 0.3433(2) 1.0675(3) 0.1051(17) Uani 1 1 d D U . . .
H6A H 0.5246 0.3532 1.0382 0.158 Uiso 1 1 calc R U . . .
H6B H 0.6281 0.3534 1.1351 0.158 Uiso 1 1 calc R U . . .
H6C H 0.6283 0.3070 1.0632 0.158 Uiso 1 1 calc R U . . .
C7 C 0.7414(3) 0.28654(10) 0.6843(2) 0.0486(7) Uani 1 1 d D U . . .
H7A H 0.6918 0.3010 0.6244 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6809(6) 0.23513(13) 0.7006(3) 0.0870(13) Uani 1 1 d D U . . .
H8A H 0.5806 0.2382 0.7108 0.130 Uiso 1 1 calc R U . . .
H8B H 0.7322 0.2199 0.7571 0.130 Uiso 1 1 calc R U . . .
H8C H 0.6908 0.2142 0.6443 0.130 Uiso 1 1 calc R U . . .
C9 C 0.8985(5) 0.2825(2) 0.6717(4) 0.1012(16) Uani 1 1 d D U . . .
H9A H 0.9371 0.3159 0.6625 0.152 Uiso 1 1 calc R U . . .
H9B H 0.9118 0.2618 0.6156 0.152 Uiso 1 1 calc R U . . .
H9C H 0.9477 0.2672 0.7290 0.152 Uiso 1 1 calc R U . . .
N3 N 0.3636(2) 0.42009(8) 0.76290(15) 0.0405(5) Uani 1 1 d . U . . .
N4 N 0.4052(2) 0.39511(8) 0.68450(15) 0.0380(5) Uani 1 1 d . U . . .
C10 C 0.2223(3) 0.42111(11) 0.7542(2) 0.0438(6) Uani 1 1 d . U . . .
C11 C 0.1717(3) 0.39660(11) 0.6709(2) 0.0473(7) Uani 1 1 d . U . . .
H11A H 0.0755 0.3918 0.6477 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2893(3) 0.38051(10) 0.62812(19) 0.0410(6) Uani 1 1 d . U . . .
C13 C 0.1427(3) 0.44685(13) 0.8287(2) 0.0560(8) Uani 1 1 d . U . . .
H13A H 0.1844 0.4358 0.8935 0.067 Uiso 1 1 calc R U . . .
C14 C -0.0129(4) 0.43274(17) 0.8188(4) 0.0846(13) Uani 1 1 d . U . . .
H14A H -0.0220 0.3963 0.8190 0.127 Uiso 1 1 calc R U . . .
H14B H -0.0581 0.4461 0.7584 0.127 Uiso 1 1 calc R U . . .
H14C H -0.0589 0.4467 0.8726 0.127 Uiso 1 1 calc R U . . .
C15 C 0.1571(4) 0.50326(15) 0.8233(3) 0.0762(11) Uani 1 1 d . U . . .
H15A H 0.2575 0.5122 0.8260 0.114 Uiso 1 1 calc R U . . .
H15B H 0.1149 0.5186 0.8773 0.114 Uiso 1 1 calc R U . . .
H15C H 0.1084 0.5153 0.7629 0.114 Uiso 1 1 calc R U . . .
C16 C 0.2977(3) 0.34994(11) 0.5388(2) 0.0506(7) Uani 1 1 d . U . . .
H16A H 0.3719 0.3648 0.5013 0.061 Uiso 1 1 calc R U . . .
C17 C 0.1570(4) 0.35033(15) 0.4758(2) 0.0677(10) Uani 1 1 d . U . . .
H17A H 0.1290 0.3849 0.4610 0.101 Uiso 1 1 calc R U . . .
H17B H 0.0841 0.3341 0.5100 0.101 Uiso 1 1 calc R U . . .
H17C H 0.1678 0.3323 0.4161 0.101 Uiso 1 1 calc R U . . .
C18 C 0.3406(5) 0.29639(12) 0.5649(3) 0.0766(11) Uani 1 1 d . U . . .
H18A H 0.4290 0.2966 0.6069 0.115 Uiso 1 1 calc R U . . .
H18B H 0.3541 0.2777 0.5064 0.115 Uiso 1 1 calc R U . . .
H18C H 0.2661 0.2805 0.5983 0.115 Uiso 1 1 calc R U . . .
N5 N 0.621(3) 0.4761(8) 0.7453(14) 0.0402(10) Uani 0.368(3) 1 d D U P B 1
N6 N 0.642(3) 0.4442(7) 0.6714(13) 0.0331(17) Uani 0.368(3) 1 d D U P B 1
C19 C 0.681(2) 0.5194(6) 0.7266(11) 0.0516(18) Uani 0.368(3) 1 d D U P B 1
C20 C 0.7445(13) 0.5157(4) 0.6422(8) 0.0506(15) Uani 0.368(3) 1 d D U P B 1
H20A H 0.7977 0.5408 0.6139 0.061 Uiso 0.368(3) 1 calc R U P B 1
C21 C 0.7155(11) 0.4684(4) 0.6072(7) 0.0376(12) Uani 0.368(3) 1 d D U P B 1
C22 C 0.670(2) 0.5621(6) 0.7954(12) 0.0707(15) Uani 0.368(3) 1 d D U P B 1
H22A H 0.5783 0.5564 0.8234 0.085 Uiso 0.368(3) 1 calc R U P B 1
C23 C 0.7787(19) 0.5588(6) 0.8789(13) 0.117(3) Uani 0.368(3) 1 d D U P B 1
H23A H 0.7628 0.5286 0.9158 0.176 Uiso 0.368(3) 1 calc R U P B 1
H23B H 0.7718 0.5882 0.9198 0.176 Uiso 0.368(3) 1 calc R U P B 1
H23C H 0.8730 0.5575 0.8559 0.176 Uiso 0.368(3) 1 calc R U P B 1
C24 C 0.6536(17) 0.6118(5) 0.7483(13) 0.083(2) Uani 0.368(3) 1 d D U P B 1
H24A H 0.6364 0.6372 0.7964 0.125 Uiso 0.368(3) 1 calc R U P B 1
H24B H 0.5735 0.6110 0.6990 0.125 Uiso 0.368(3) 1 calc R U P B 1
H24C H 0.7401 0.6202 0.7187 0.125 Uiso 0.368(3) 1 calc R U P B 1
C25 C 0.7516(8) 0.4452(4) 0.5150(6) 0.0391(10) Uani 0.368(3) 1 d D U P B 1
H25A H 0.7670 0.4087 0.5264 0.047 Uiso 0.368(3) 1 calc R U P B 1
C26 C 0.8869(9) 0.4671(4) 0.4839(6) 0.0579(11) Uani 0.368(3) 1 d D U P B 1
H26A H 0.9619 0.4646 0.5366 0.087 Uiso 0.368(3) 1 calc R U P B 1
H26B H 0.8716 0.5023 0.4667 0.087 Uiso 0.368(3) 1 calc R U P B 1
H26C H 0.9148 0.4487 0.4282 0.087 Uiso 0.368(3) 1 calc R U P B 1
C27 C 0.6315(9) 0.4513(4) 0.4367(7) 0.0560(10) Uani 0.368(3) 1 d D U P B 1
H27A H 0.5438 0.4386 0.4593 0.084 Uiso 0.368(3) 1 calc R U P B 1
H27B H 0.6531 0.4326 0.3797 0.084 Uiso 0.368(3) 1 calc R U P B 1
H27C H 0.6200 0.4868 0.4204 0.084 Uiso 0.368(3) 1 calc R U P B 1
N5' N 0.6116(17) 0.4766(4) 0.7383(8) 0.0402(10) Uani 0.632(3) 1 d D U P B 2
N6' N 0.6196(15) 0.4441(4) 0.6628(7) 0.0331(17) Uani 0.632(3) 1 d D U P B 2
C19' C 0.6578(13) 0.5206(4) 0.7112(6) 0.0516(18) Uani 0.632(3) 1 d D U P B 2
C20' C 0.6956(7) 0.5169(2) 0.6174(5) 0.0506(15) Uani 0.632(3) 1 d D U P B 2
H20B H 0.7313 0.5429 0.5804 0.061 Uiso 0.632(3) 1 calc R U P B 2
C21' C 0.6711(5) 0.4680(2) 0.5888(4) 0.0376(12) Uani 0.632(3) 1 d D U P B 2
C22' C 0.6569(13) 0.5651(4) 0.7783(7) 0.0707(15) Uani 0.632(3) 1 d D U P B 2
H22B H 0.6049 0.5562 0.8348 0.085 Uiso 0.632(3) 1 calc R U P B 2
C23' C 0.8076(10) 0.5801(3) 0.8123(8) 0.117(3) Uani 0.632(3) 1 d D U P B 2
H23D H 0.8559 0.5520 0.8461 0.176 Uiso 0.632(3) 1 calc R U P B 2
H23E H 0.8060 0.6087 0.8559 0.176 Uiso 0.632(3) 1 calc R U P B 2
H23F H 0.8580 0.5893 0.7570 0.176 Uiso 0.632(3) 1 calc R U P B 2
C24' C 0.5853(9) 0.6096(3) 0.7263(7) 0.083(2) Uani 0.632(3) 1 d D U P B 2
H24D H 0.4876 0.6009 0.7039 0.125 Uiso 0.632(3) 1 calc R U P B 2
H24E H 0.6368 0.6185 0.6712 0.125 Uiso 0.632(3) 1 calc R U P B 2
H24F H 0.5856 0.6380 0.7702 0.125 Uiso 0.632(3) 1 calc R U P B 2
C25' C 0.6916(5) 0.44330(18) 0.4944(3) 0.0391(10) Uani 0.632(3) 1 d D U P B 2
H25B H 0.6083 0.4212 0.4772 0.047 Uiso 0.632(3) 1 calc R U P B 2
C26' C 0.6983(6) 0.4814(2) 0.4151(4) 0.0579(11) Uani 0.632(3) 1 d D U P B 2
H26D H 0.6141 0.5027 0.4122 0.087 Uiso 0.632(3) 1 calc R U P B 2
H26E H 0.7019 0.4642 0.3537 0.087 Uiso 0.632(3) 1 calc R U P B 2
H26F H 0.7831 0.5020 0.4281 0.087 Uiso 0.632(3) 1 calc R U P B 2
C27' C 0.8234(5) 0.4109(2) 0.5041(4) 0.0560(10) Uani 0.632(3) 1 d D U P B 2
H27D H 0.8176 0.3873 0.5571 0.084 Uiso 0.632(3) 1 calc R U P B 2
H27E H 0.9071 0.4320 0.5172 0.084 Uiso 0.632(3) 1 calc R U P B 2
H27F H 0.8305 0.3924 0.4444 0.084 Uiso 0.632(3) 1 calc R U P B 2
O1 O 0.1273(12) 0.2661(5) 0.9108(11) 0.147(2) Uani 0.410(9) 1 d G U P C 1
C28 C 0.1651(12) 0.2162(4) 0.8841(11) 0.111(2) Uani 0.410(9) 1 d G U P C 1
H28A H 0.0918 0.2021 0.8368 0.133 Uiso 0.410(9) 1 calc R U P C 1
H28B H 0.1747 0.1942 0.9411 0.133 Uiso 0.410(9) 1 calc R U P C 1
C29 C 0.3068(12) 0.2205(4) 0.8402(8) 0.1009(19) Uani 0.410(9) 1 d G U P C 1
H29A H 0.2928 0.2277 0.7706 0.121 Uiso 0.410(9) 1 calc R U P C 1
H29B H 0.3639 0.1897 0.8507 0.121 Uiso 0.410(9) 1 calc R U P C 1
C30 C 0.3756(11) 0.2649(6) 0.8965(13) 0.159(3) Uani 0.410(9) 1 d G U P C 1
H30A H 0.4201 0.2543 0.9600 0.191 Uiso 0.410(9) 1 calc R U P C 1
H30B H 0.4471 0.2815 0.8604 0.191 Uiso 0.410(9) 1 calc R U P C 1
C31 C 0.2474(17) 0.2987(4) 0.9061(12) 0.150(3) Uani 0.410(9) 1 d G U P C 1
H31A H 0.2621 0.3192 0.9651 0.180 Uiso 0.410(9) 1 calc R U P C 1
H31B H 0.2323 0.3213 0.8502 0.180 Uiso 0.410(9) 1 calc R U P C 1
O1' O 0.1420(9) 0.2566(3) 0.9397(7) 0.147(2) Uani 0.590(9) 1 d G U P C 2
C28' C 0.1947(8) 0.3024(2) 0.9022(6) 0.111(2) Uani 0.590(9) 1 d G U P C 2
H28C H 0.2191 0.3265 0.9547 0.133 Uiso 0.590(9) 1 calc R U P C 2
H28D H 0.1226 0.3177 0.8557 0.133 Uiso 0.590(9) 1 calc R U P C 2
C29' C 0.3268(8) 0.2884(3) 0.8528(6) 0.1009(19) Uani 0.590(9) 1 d G U P C 2
H29C H 0.4127 0.2886 0.8986 0.121 Uiso 0.590(9) 1 calc R U P C 2
H29D H 0.3409 0.3113 0.7989 0.121 Uiso 0.590(9) 1 calc R U P C 2
C30' C 0.2895(11) 0.2354(3) 0.8170(7) 0.159(3) Uani 0.590(9) 1 d G U P C 2
H30C H 0.2273 0.2360 0.7563 0.191 Uiso 0.590(9) 1 calc R U P C 2
H30D H 0.3755 0.2157 0.8078 0.191 Uiso 0.590(9) 1 calc R U P C 2
C31' C 0.2119(11) 0.2147(2) 0.8999(8) 0.150(3) Uani 0.590(9) 1 d G U P C 2
H31C H 0.1420 0.1892 0.8761 0.180 Uiso 0.590(9) 1 calc R U P C 2
H31D H 0.2799 0.1993 0.9491 0.180 Uiso 0.590(9) 1 calc R U P C 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'
B B 0.0013 0.0007 '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'
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
N7 Cr N5 123.2(5) . .
N7 Cr N1 128.75(9) . .
N5 Cr N1 86.2(7) . .
N7 Cr N3 129.22(10) . .
N5 Cr N3 87.8(7) . .
N1 Cr N3 87.96(9) . .
N7 Cr N5' 124.3(3) . .
N1 Cr N5' 87.5(4) . .
N3 Cr N5' 84.9(4) . .
N6' B1 N2 111.9(6) . .
N6' B1 N4 106.3(6) . .
N2 B1 N4 108.8(2) . .
N2 B1 N6 104.5(10) . .
N4 B1 N6 112.4(10) . .
N7 N7 Cr 176.9(3) 3_667 .
C1 N1 N2 107.6(2) . .
C1 N1 Cr 133.57(18) . .
N2 N1 Cr 118.82(15) . .
C3 N2 N1 108.8(2) . .
C3 N2 B1 132.6(2) . .
N1 N2 B1 118.52(19) . .
N1 C1 C2 109.6(2) . .
N1 C1 C4 120.5(2) . .
C2 C1 C4 130.0(3) . .
C3 C2 C1 106.2(2) . .
N2 C3 C2 107.8(2) . .
N2 C3 C7 123.9(2) . .
C2 C3 C7 128.3(2) . .
C1 C4 C6 110.4(3) . .
C1 C4 C5 112.1(3) . .
C6 C4 C5 110.3(3) . .
C3 C7 C8 110.2(3) . .
C3 C7 C9 110.4(3) . .
C8 C7 C9 110.0(3) . .
C10 N3 N4 107.3(2) . .
C10 N3 Cr 134.68(18) . .
N4 N3 Cr 117.92(16) . .
C12 N4 N3 109.2(2) . .
C12 N4 B1 131.3(2) . .
N3 N4 B1 119.4(2) . .
N3 C10 C11 109.5(2) . .
N3 C10 C13 120.6(3) . .
C11 C10 C13 129.9(3) . .
C12 C11 C10 106.3(3) . .
N4 C12 C11 107.6(2) . .
N4 C12 C16 122.7(3) . .
C11 C12 C16 129.6(3) . .
C10 C13 C14 111.6(3) . .
C10 C13 C15 111.4(3) . .
C14 C13 C15 109.5(3) . .
C12 C16 C18 110.3(3) . .
C12 C16 C17 111.4(3) . .
C18 C16 C17 110.1(3) . .
C19 N5 N6 107.5(12) . .
C19 N5 Cr 132.8(12) . .
N6 N5 Cr 119.6(11) . .
C21 N6 N5 108.9(11) . .
C21 N6 B1 133.4(12) . .
N5 N6 B1 117.4(11) . .
N5 C19 C20 109.6(10) . .
N5 C19 C22 118.7(14) . .
C20 C19 C22 131.7(14) . .
C19 C20 C21 106.4(9) . .
N6 C21 C20 107.6(9) . .
N6 C21 C25 123.2(10) . .
C20 C21 C25 129.2(9) . .
C23 C22 C24 115.9(14) . .
C23 C22 C19 112.0(13) . .
C24 C22 C19 114.0(13) . .
C21 C25 C26 110.9(7) . .
C21 C25 C27 111.2(7) . .
C26 C25 C27 110.6(7) . .
C19' N5' N6' 107.5(7) . .
C19' N5' Cr 134.3(7) . .
N6' N5' Cr 118.1(6) . .
C21' N6' N5' 109.8(7) . .
C21' N6' B1 130.7(7) . .
N5' N6' B1 119.4(7) . .
N5' C19' C20' 109.0(6) . .
N5' C19' C22' 120.0(8) . .
C20' C19' C22' 131.0(8) . .
C21' C20' C19' 106.9(5) . .
N6' C21' C20' 106.9(5) . .
N6' C21' C25' 123.4(6) . .
C20' C21' C25' 129.7(5) . .
C19' C22' C23' 110.0(8) . .
C19' C22' C24' 110.3(7) . .
C23' C22' C24' 108.0(8) . .
C21' C25' C26' 111.4(4) . .
C21' C25' C27' 110.2(4) . .
C26' C25' C27' 111.2(4) . .
C31 O1 C28 109.5 . .
O1 C28 C29 106.4 . .
C28 C29 C30 101.5 . .
C31 C30 C29 101.5 . .
O1 C31 C30 106.4 . .
C31' O1' C28' 109.5 . .
O1' C28' C29' 106.4 . .
C28' C29' C30' 101.5 . .
C31' C30' C29' 101.5 . .
O1' C31' C30' 106.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr N7 1.773(2) .
Cr N5 2.068(17) .
Cr N1 2.103(2) .
Cr N3 2.110(2) .
Cr N5' 2.112(10) .
B1 N6' 1.528(9) .
B1 N2 1.552(3) .
B1 N4 1.553(4) .
B1 N6 1.606(16) .
N7 N7 1.214(4) 3_667
N1 C1 1.329(3) .
N1 N2 1.374(3) .
N2 C3 1.359(3) .
C1 C2 1.393(4) .
C1 C4 1.509(4) .
C2 C3 1.377(4) .
C3 C7 1.506(4) .
C4 C6 1.513(6) .
C4 C5 1.515(5) .
C7 C8 1.518(4) .
C7 C9 1.523(5) .
N3 C10 1.336(4) .
N3 N4 1.375(3) .
N4 C12 1.352(3) .
C10 C11 1.385(4) .
C10 C13 1.512(4) .
C11 C12 1.384(4) .
C12 C16 1.503(4) .
C13 C14 1.519(5) .
C13 C15 1.521(5) .
C16 C18 1.527(5) .
C16 C17 1.532(5) .
N5 C19 1.332(12) .
N5 N6 1.372(12) .
N6 C21 1.354(11) .
C19 C20 1.379(12) .
C19 C22 1.505(12) .
C20 C21 1.379(10) .
C21 C25 1.500(10) .
C22 C23 1.488(13) .
C22 C24 1.489(14) .
C25 C26 1.513(10) .
C25 C27 1.517(10) .
N5' C19' 1.327(8) .
N5' N6' 1.377(7) .
N6' C21' 1.350(7) .
C19' C20' 1.397(8) .
C19' C22' 1.518(8) .
C20' C21' 1.382(7) .
C21' C25' 1.508(6) .
C22' C23' 1.521(11) .
C22' C24' 1.524(9) .
C25' C26' 1.515(6) .
C25' C27' 1.520(6) .
O1 C31 1.4431 .
O1 C28 1.4432 .
C28 C29 1.5350 .
C29 C30 1.5388 .
C30 C31 1.5348 .
O1' C31' 1.4431 .
O1' C28' 1.4435 .
C28' C29' 1.5350 .
C29' C30' 1.5385 .
C30' C31' 1.5349 .
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
C1 N1 N2 C3 0.5(3) . . . .
Cr N1 N2 C3 -178.78(17) . . . .
C1 N1 N2 B1 -177.0(2) . . . .
Cr N1 N2 B1 3.7(3) . . . .
N6' B1 N2 C3 -121.3(5) . . . .
N4 B1 N2 C3 121.5(3) . . . .
N6 B1 N2 C3 -118.2(8) . . . .
N6' B1 N2 N1 55.5(5) . . . .
N4 B1 N2 N1 -61.7(3) . . . .
N6 B1 N2 N1 58.5(8) . . . .
N2 N1 C1 C2 -0.2(3) . . . .
Cr N1 C1 C2 179.0(2) . . . .
N2 N1 C1 C4 -179.7(3) . . . .
Cr N1 C1 C4 -0.6(4) . . . .
N1 C1 C2 C3 -0.2(4) . . . .
C4 C1 C2 C3 179.3(3) . . . .
N1 N2 C3 C2 -0.7(3) . . . .
B1 N2 C3 C2 176.3(3) . . . .
N1 N2 C3 C7 178.7(2) . . . .
B1 N2 C3 C7 -4.3(5) . . . .
C1 C2 C3 N2 0.5(3) . . . .
C1 C2 C3 C7 -178.8(3) . . . .
N1 C1 C4 C6 92.3(4) . . . .
C2 C1 C4 C6 -87.2(5) . . . .
N1 C1 C4 C5 -144.3(3) . . . .
C2 C1 C4 C5 36.3(5) . . . .
N2 C3 C7 C8 -118.6(3) . . . .
C2 C3 C7 C8 60.6(5) . . . .
N2 C3 C7 C9 119.7(4) . . . .
C2 C3 C7 C9 -61.1(4) . . . .
C10 N3 N4 C12 -0.5(3) . . . .
Cr N3 N4 C12 -177.36(17) . . . .
C10 N3 N4 B1 176.2(2) . . . .
Cr N3 N4 B1 -0.7(3) . . . .
N6' B1 N4 C12 115.0(5) . . . .
N2 B1 N4 C12 -124.3(3) . . . .
N6 B1 N4 C12 120.5(8) . . . .
N6' B1 N4 N3 -60.7(5) . . . .
N2 B1 N4 N3 60.0(3) . . . .
N6 B1 N4 N3 -55.2(8) . . . .
N4 N3 C10 C11 0.5(3) . . . .
Cr N3 C10 C11 176.6(2) . . . .
N4 N3 C10 C13 -179.0(3) . . . .
Cr N3 C10 C13 -2.9(4) . . . .
N3 C10 C11 C12 -0.3(3) . . . .
C13 C10 C11 C12 179.2(3) . . . .
N3 N4 C12 C11 0.3(3) . . . .
B1 N4 C12 C11 -175.8(3) . . . .
N3 N4 C12 C16 -176.8(2) . . . .
B1 N4 C12 C16 7.1(4) . . . .
C10 C11 C12 N4 0.0(3) . . . .
C10 C11 C12 C16 176.9(3) . . . .
N3 C10 C13 C14 -165.8(3) . . . .
C11 C10 C13 C14 14.8(5) . . . .
N3 C10 C13 C15 71.4(4) . . . .
C11 C10 C13 C15 -108.0(4) . . . .
N4 C12 C16 C18 72.3(4) . . . .
C11 C12 C16 C18 -104.1(4) . . . .
N4 C12 C16 C17 -165.1(3) . . . .
C11 C12 C16 C17 18.4(4) . . . .
C19 N5 N6 C21 0.0(13) . . . .
Cr N5 N6 C21 -176(2) . . . .
C19 N5 N6 B1 -174(3) . . . .
Cr N5 N6 B1 10.1(9) . . . .
N6' B1 N6 C21 -80(6) . . . .
N2 B1 N6 C21 120(3) . . . .
N4 B1 N6 C21 -122(3) . . . .
N6' B1 N6 N5 91(7) . . . .
N2 B1 N6 N5 -67.7(9) . . . .
N4 B1 N6 N5 50.1(10) . . . .
N6 N5 C19 C20 -1.5(19) . . . .
Cr N5 C19 C20 174(2) . . . .
N6 N5 C19 C22 178.2(12) . . . .
Cr N5 C19 C22 -6(4) . . . .
N5 C19 C20 C21 2(2) . . . .
C22 C19 C20 C21 -177.2(18) . . . .
N5 N6 C21 C20 1.6(13) . . . .
B1 N6 C21 C20 174(2) . . . .
N5 N6 C21 C25 -177.2(9) . . . .
B1 N6 C21 C25 -5(4) . . . .
C19 C20 C21 N6 -2.4(18) . . . .
C19 C20 C21 C25 176.3(13) . . . .
N5 C19 C22 C23 83(3) . . . .
C20 C19 C22 C23 -98(3) . . . .
N5 C19 C22 C24 -143(2) . . . .
C20 C19 C22 C24 36(3) . . . .
N6 C21 C25 C26 -151.4(17) . . . .
C20 C21 C25 C26 30.1(14) . . . .
N6 C21 C25 C27 85.1(18) . . . .
C20 C21 C25 C27 -93.3(12) . . . .
C19' N5' N6' C21' 0.1(7) . . . .
Cr N5' N6' C21' 176.3(12) . . . .
C19' N5' N6' B1 -176.6(15) . . . .
Cr N5' N6' B1 -0.4(6) . . . .
N2 B1 N6' C21' 126.7(13) . . . .
N4 B1 N6' C21' -114.6(13) . . . .
N6 B1 N6' C21' 105(7) . . . .
N2 B1 N6' N5' -57.5(6) . . . .
N4 B1 N6' N5' 61.2(6) . . . .
N6 B1 N6' N5' -79(6) . . . .
N6' N5' C19' C20' 0.2(10) . . . .
Cr N5' C19' C20' -175.1(12) . . . .
N6' N5' C19' C22' 177.8(7) . . . .
Cr N5' C19' C22' 2(2) . . . .
N5' C19' C20' C21' -0.5(12) . . . .
C22' C19' C20' C21' -177.7(10) . . . .
N5' N6' C21' C20' -0.4(7) . . . .
B1 N6' C21' C20' 175.8(12) . . . .
N5' N6' C21' C25' -179.2(5) . . . .
B1 N6' C21' C25' -3.1(18) . . . .
C19' C20' C21' N6' 0.5(9) . . . .
C19' C20' C21' C25' 179.3(7) . . . .
N5' C19' C22' C23' 111.7(13) . . . .
C20' C19' C22' C23' -71.4(13) . . . .
N5' C19' C22' C24' -129.3(13) . . . .
C20' C19' C22' C24' 47.6(15) . . . .
N6' C21' C25' C26' 159.2(9) . . . .
C20' C21' C25' C26' -19.4(7) . . . .
N6' C21' C25' C27' -77.0(9) . . . .
C20' C21' C25' C27' 104.4(6) . . . .
C31 O1 C28 C29 -12.4 . . . .
O1 C28 C29 C30 31.5 . . . .
C28 C29 C30 C31 -37.4 . . . .
C28 O1 C31 C30 -12.3 . . . .
C29 C30 C31 O1 31.5 . . . .
C31' O1' C28' C29' -12.4 . . . .
O1' C28' C29' C30' 31.5 . . . .
C28' C29' C30' C31' -37.4 . . . .
C28' O1' C31' C30' -12.3 . . . .
C29' C30' C31' O1' 31.5 . . . .
