#------------------------------------------------------------------------------
#$Date: 2015-10-12 16:39:54 +0300 (Mon, 12 Oct 2015) $
#$Revision: 165893 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/79/7117917.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_7117917
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            'C34 H55 B Cr N7'
_chemical_formula_weight         624.66
_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   other
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.879(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.976(2)
_cell_length_b                   15.479(3)
_cell_length_c                   21.013(5)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.68
_cell_measurement_theta_min      2.40
_cell_volume                     3544.4(13)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29706
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         1.952
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.9349
_exptl_absorpt_correction_T_min  0.8625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         8691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0585
_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)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1538
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                5048
_reflns_number_total             8691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc05993c2.cif
_cod_data_source_block           klat982
_cod_original_cell_volume        3544.2(13)
_cod_database_code               7117917
_shelx_shelxl_version_number     2014/7
_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   0.862
_shelx_estimated_absorpt_t_max   0.935
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
Cr1 Cr 0.08306(3) 0.15834(3) 0.16603(2) 0.02870(13) Uani 1 1 d . . . . .
B1 B -0.1727(3) 0.2225(2) 0.09969(15) 0.0328(7) Uani 1 1 d . . . . .
H1 H -0.260(2) 0.2460(16) 0.0751(12) 0.039 Uiso 1 1 d . U . . .
N1 N -0.05637(18) 0.08133(13) 0.11436(10) 0.0318(5) Uani 1 1 d . . . . .
N2 N -0.16403(18) 0.12391(14) 0.09355(10) 0.0335(5) Uani 1 1 d . . . . .
N3 N 0.05163(17) 0.25311(13) 0.09099(10) 0.0298(5) Uani 1 1 d . . . . .
N4 N -0.06955(18) 0.26787(13) 0.06857(10) 0.0318(5) Uani 1 1 d . . . . .
N5 N -0.06164(18) 0.21650(13) 0.21263(10) 0.0314(5) Uani 1 1 d . . . . .
N6 N -0.15950(18) 0.24726(13) 0.17136(10) 0.0314(5) Uani 1 1 d . . . . .
N7 N 0.22150(18) 0.12659(13) 0.20203(10) 0.0307(5) Uani 1 1 d . . . . .
C1 C -0.0792(2) -0.00336(17) 0.10324(12) 0.0327(6) Uani 1 1 d . . . . .
C2 C -0.2009(2) -0.01389(18) 0.07636(13) 0.0403(7) Uani 1 1 d . . . . .
H2A H -0.2409 -0.0669 0.0644 0.048 Uiso 1 1 calc R U . . .
C3 C -0.2515(2) 0.06713(19) 0.07054(13) 0.0386(7) Uani 1 1 d . . . . .
C4 C 0.0190(3) -0.07228(17) 0.11650(13) 0.0372(6) Uani 1 1 d . . . . .
C5 C 0.0590(3) -0.07904(19) 0.18850(14) 0.0500(8) Uani 1 1 d . . . . .
H5A H 0.0935 -0.0237 0.2045 0.075 Uiso 1 1 calc R U . . .
H5B H 0.1212 -0.1244 0.1966 0.075 Uiso 1 1 calc R U . . .
H5C H -0.0121 -0.0934 0.2106 0.075 Uiso 1 1 calc R U . . .
C6 C 0.1282(3) -0.04931(19) 0.08091(14) 0.0467(8) Uani 1 1 d . . . . .
H6A H 0.1633 0.0058 0.0970 0.070 Uiso 1 1 calc R U . . .
H6B H 0.1007 -0.0443 0.0349 0.070 Uiso 1 1 calc R U . . .
H6C H 0.1906 -0.0947 0.0880 0.070 Uiso 1 1 calc R U . . .
C7 C -0.0325(3) -0.15993(18) 0.09148(18) 0.0599(9) Uani 1 1 d . . . . .
H7A H -0.0567 -0.1563 0.0451 0.090 Uiso 1 1 calc R U . . .
H7B H -0.1042 -0.1748 0.1129 0.090 Uiso 1 1 calc R U . . .
H7C H 0.0306 -0.2045 0.1005 0.090 Uiso 1 1 calc R U . . .
C8 C -0.3780(2) 0.0930(2) 0.04259(17) 0.0570(9) Uani 1 1 d . . . . .
H8A H -0.4254 0.0413 0.0287 0.086 Uiso 1 1 calc R U . . .
H8B H -0.3729 0.1310 0.0057 0.086 Uiso 1 1 calc R U . . .
H8C H -0.4185 0.1237 0.0750 0.086 Uiso 1 1 calc R U . . .
C9 C 0.1176(2) 0.30799(16) 0.05925(12) 0.0289(6) Uani 1 1 d . . . . .
C10 C 0.0388(2) 0.35753(16) 0.01724(13) 0.0351(6) Uani 1 1 d . . . . .
H10A H 0.0615 0.4012 -0.0109 0.042 Uiso 1 1 calc R U . . .
C11 C -0.0781(2) 0.33110(16) 0.02430(12) 0.0339(6) Uani 1 1 d . . . . .
C12 C 0.2564(2) 0.31274(16) 0.07056(13) 0.0334(6) Uani 1 1 d . . . . .
C13 C 0.3021(3) 0.3789(2) 0.02496(17) 0.0593(9) Uani 1 1 d . . . . .
H13A H 0.2729 0.3629 -0.0194 0.089 Uiso 1 1 calc R U . . .
H13B H 0.3920 0.3800 0.0308 0.089 Uiso 1 1 calc R U . . .
H13C H 0.2706 0.4362 0.0342 0.089 Uiso 1 1 calc R U . . .
C14 C 0.2947(2) 0.34119(18) 0.13991(15) 0.0445(7) Uani 1 1 d . . . . .
H14A H 0.2586 0.3977 0.1471 0.067 Uiso 1 1 calc R U . . .
H14B H 0.3844 0.3453 0.1477 0.067 Uiso 1 1 calc R U . . .
H14C H 0.2658 0.2987 0.1693 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3130(2) 0.22499(17) 0.05785(14) 0.0430(7) Uani 1 1 d . . . . .
H15A H 0.2886 0.2082 0.0132 0.064 Uiso 1 1 calc R U . . .
H15B H 0.2839 0.1816 0.0864 0.064 Uiso 1 1 calc R U . . .
H15C H 0.4026 0.2290 0.0658 0.064 Uiso 1 1 calc R U . . .
C16 C -0.1979(3) 0.3631(2) -0.00932(15) 0.0509(8) Uani 1 1 d . . . . .
H16A H -0.2464 0.3140 -0.0277 0.076 Uiso 1 1 calc R U . . .
H16B H -0.1823 0.4030 -0.0436 0.076 Uiso 1 1 calc R U . . .
H16C H -0.2434 0.3932 0.0214 0.076 Uiso 1 1 calc R U . . .
C17 C -0.0804(2) 0.24437(17) 0.27128(13) 0.0334(6) Uani 1 1 d . . . . .
C18 C -0.1866(2) 0.29337(18) 0.26727(13) 0.0383(7) Uani 1 1 d . . . . .
H18A H -0.2200 0.3210 0.3016 0.046 Uiso 1 1 calc R U . . .
C19 C -0.2342(2) 0.29413(18) 0.20365(14) 0.0369(7) Uani 1 1 d . . . . .
C20 C 0.0056(3) 0.22108(18) 0.33110(13) 0.0397(7) Uani 1 1 d . . . . .
C21 C -0.0482(3) 0.2563(2) 0.39036(14) 0.0633(10) Uani 1 1 d . . . . .
H21A H -0.0571 0.3192 0.3868 0.095 Uiso 1 1 calc R U . . .
H21B H 0.0070 0.2421 0.4291 0.095 Uiso 1 1 calc R U . . .
H21C H -0.1288 0.2301 0.3929 0.095 Uiso 1 1 calc R U . . .
C22 C 0.0150(3) 0.12222(19) 0.33640(15) 0.0524(8) Uani 1 1 d . . . . .
H22A H 0.0501 0.0992 0.2991 0.079 Uiso 1 1 calc R U . . .
H22B H -0.0669 0.0977 0.3378 0.079 Uiso 1 1 calc R U . . .
H22C H 0.0680 0.1067 0.3756 0.079 Uiso 1 1 calc R U . . .
C23 C 0.1311(2) 0.26190(19) 0.32840(14) 0.0437(7) Uani 1 1 d . . . . .
H23A H 0.1655 0.2411 0.2903 0.066 Uiso 1 1 calc R U . . .
H23B H 0.1859 0.2460 0.3669 0.066 Uiso 1 1 calc R U . . .
H23C H 0.1226 0.3249 0.3263 0.066 Uiso 1 1 calc R U . . .
C24 C -0.3463(2) 0.3393(2) 0.17187(16) 0.0531(8) Uani 1 1 d . . . . .
H24A H -0.3230 0.3780 0.1385 0.080 Uiso 1 1 calc R U . . .
H24B H -0.3839 0.3730 0.2038 0.080 Uiso 1 1 calc R U . . .
H24C H -0.4051 0.2964 0.1525 0.080 Uiso 1 1 calc R U . . .
C25 C 0.3397(2) 0.09766(15) 0.23358(12) 0.0289(6) Uani 1 1 d . . . . .
C26 C 0.3948(2) 0.02925(18) 0.19242(14) 0.0416(7) Uani 1 1 d . . . . .
H26A H 0.4061 0.0543 0.1502 0.050 Uiso 1 1 calc R U . . .
H26B H 0.3378 -0.0203 0.1852 0.050 Uiso 1 1 calc R U . . .
C27 C 0.4308(2) 0.17245(17) 0.24485(14) 0.0412(7) Uani 1 1 d . . . . .
H27A H 0.3967 0.2172 0.2714 0.049 Uiso 1 1 calc R U . . .
H27B H 0.4432 0.1989 0.2032 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3234(2) 0.05733(17) 0.29852(13) 0.0366(6) Uani 1 1 d . . . . .
H28A H 0.2649 0.0086 0.2921 0.044 Uiso 1 1 calc R U . . .
H28B H 0.2889 0.1009 0.3259 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4470(2) 0.02459(17) 0.33237(13) 0.0386(7) Uani 1 1 d . . . . .
H29A H 0.4343 -0.0019 0.3745 0.046 Uiso 1 1 calc R U . . .
C30 C 0.5002(3) -0.04253(18) 0.29041(14) 0.0478(8) Uani 1 1 d . . . . .
H30A H 0.5794 -0.0640 0.3122 0.057 Uiso 1 1 calc R U . . .
H30B H 0.4433 -0.0922 0.2833 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5197(3) -0.0022(2) 0.22626(15) 0.0499(8) Uani 1 1 d . . . . .
H31A H 0.5552 -0.0462 0.1989 0.060 Uiso 1 1 calc R U . . .
C32 C 0.6072(3) 0.0751(2) 0.23694(16) 0.0565(9) Uani 1 1 d . . . . .
H32A H 0.6881 0.0555 0.2578 0.068 Uiso 1 1 calc R U . . .
H32B H 0.6189 0.1015 0.1952 0.068 Uiso 1 1 calc R U . . .
C33 C 0.5544(2) 0.14091(19) 0.27870(15) 0.0459(8) Uani 1 1 d . . . . .
H33A H 0.6120 0.1910 0.2859 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5346(2) 0.10095(19) 0.34347(14) 0.0453(7) Uani 1 1 d . . . . .
H34A H 0.6142 0.0813 0.3660 0.054 Uiso 1 1 calc R U . . .
H34B H 0.4999 0.1447 0.3705 0.054 Uiso 1 1 calc R U . . .
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'
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 Cr1 N1 128.20(9) . .
N7 Cr1 N3 125.73(9) . .
N1 Cr1 N3 88.03(8) . .
N7 Cr1 N5 126.14(9) . .
N1 Cr1 N5 86.67(8) . .
N3 Cr1 N5 89.20(8) . .
N2 B1 N4 111.1(2) . .
N2 B1 N6 109.2(2) . .
N4 B1 N6 108.2(2) . .
C1 N1 N2 105.99(19) . .
C1 N1 Cr1 137.59(17) . .
N2 N1 Cr1 115.49(15) . .
C3 N2 N1 110.4(2) . .
C3 N2 B1 129.0(2) . .
N1 N2 B1 120.55(19) . .
C9 N3 N4 106.33(19) . .
C9 N3 Cr1 138.26(16) . .
N4 N3 Cr1 115.33(15) . .
C11 N4 N3 110.0(2) . .
C11 N4 B1 129.1(2) . .
N3 N4 B1 120.5(2) . .
C17 N5 N6 105.8(2) . .
C17 N5 Cr1 138.65(16) . .
N6 N5 Cr1 114.69(15) . .
C19 N6 N5 110.2(2) . .
C19 N6 B1 129.6(2) . .
N5 N6 B1 120.1(2) . .
C25 N7 Cr1 178.83(19) . .
N1 C1 C2 109.4(2) . .
N1 C1 C4 122.5(2) . .
C2 C1 C4 128.0(2) . .
C3 C2 C1 106.7(2) . .
N2 C3 C2 107.5(2) . .
N2 C3 C8 123.6(3) . .
C2 C3 C8 128.8(2) . .
C1 C4 C6 109.1(2) . .
C1 C4 C5 110.1(2) . .
C6 C4 C5 110.6(2) . .
C1 C4 C7 109.5(2) . .
C6 C4 C7 108.4(3) . .
C5 C4 C7 109.2(2) . .
N3 C9 C10 109.5(2) . .
N3 C9 C12 123.0(2) . .
C10 C9 C12 127.6(2) . .
C11 C10 C9 106.6(2) . .
N4 C11 C10 107.6(2) . .
N4 C11 C16 123.4(3) . .
C10 C11 C16 129.0(2) . .
C9 C12 C13 109.5(2) . .
C9 C12 C15 110.5(2) . .
C13 C12 C15 108.4(2) . .
C9 C12 C14 108.6(2) . .
C13 C12 C14 109.3(2) . .
C15 C12 C14 110.5(2) . .
N5 C17 C18 109.9(2) . .
N5 C17 C20 122.2(2) . .
C18 C17 C20 127.9(2) . .
C19 C18 C17 106.4(2) . .
N6 C19 C18 107.7(2) . .
N6 C19 C24 123.1(3) . .
C18 C19 C24 129.2(3) . .
C23 C20 C17 110.2(2) . .
C23 C20 C22 111.2(2) . .
C17 C20 C22 109.0(2) . .
C23 C20 C21 108.6(2) . .
C17 C20 C21 108.9(2) . .
C22 C20 C21 108.8(3) . .
N7 C25 C27 111.6(2) . .
N7 C25 C28 109.8(2) . .
C27 C25 C28 108.3(2) . .
N7 C25 C26 110.2(2) . .
C27 C25 C26 108.4(2) . .
C28 C25 C26 108.5(2) . .
C25 C26 C31 110.2(2) . .
C25 C27 C33 110.9(2) . .
C25 C28 C29 110.8(2) . .
C34 C29 C30 109.8(2) . .
C34 C29 C28 108.7(2) . .
C30 C29 C28 109.5(2) . .
C31 C30 C29 109.7(2) . .
C30 C31 C32 110.0(3) . .
C30 C31 C26 109.0(2) . .
C32 C31 C26 109.1(2) . .
C33 C32 C31 109.6(2) . .
C32 C33 C27 109.0(2) . .
C32 C33 C34 110.5(3) . .
C27 C33 C34 109.2(2) . .
C29 C34 C33 109.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 N7 1.687(2) .
Cr1 N1 2.132(2) .
Cr1 N3 2.151(2) .
Cr1 N5 2.160(2) .
B1 N2 1.535(4) .
B1 N4 1.543(4) .
B1 N6 1.544(4) .
N1 C1 1.350(3) .
N1 N2 1.378(3) .
N2 C3 1.348(3) .
N3 C9 1.344(3) .
N3 N4 1.376(3) .
N4 C11 1.346(3) .
N5 C17 1.344(3) .
N5 N6 1.382(3) .
N6 C19 1.338(3) .
N7 C25 1.455(3) .
C1 C2 1.396(3) .
C1 C4 1.519(4) .
C2 C3 1.371(4) .
C3 C8 1.496(4) .
C4 C6 1.528(4) .
C4 C5 1.528(4) .
C4 C7 1.538(4) .
C9 C10 1.390(3) .
C9 C12 1.516(3) .
C10 C11 1.372(4) .
C11 C16 1.501(3) .
C12 C13 1.527(4) .
C12 C15 1.530(4) .
C12 C14 1.532(4) .
C17 C18 1.385(4) .
C17 C20 1.522(4) .
C18 C19 1.376(4) .
C19 C24 1.501(4) .
C20 C23 1.522(4) .
C20 C22 1.537(4) .
C20 C21 1.540(4) .
C25 C27 1.529(3) .
C25 C28 1.530(4) .
C25 C26 1.536(4) .
C26 C31 1.546(3) .
C27 C33 1.534(3) .
C28 C29 1.540(3) .
C29 C34 1.524(4) .
C29 C30 1.523(4) .
C30 C31 1.524(4) .
C31 C32 1.534(4) .
C32 C33 1.505(4) .
C33 C34 1.534(4) .
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 0.4(3) . . . .
Cr1 N1 N2 C3 -170.48(17) . . . .
C1 N1 N2 B1 179.1(2) . . . .
Cr1 N1 N2 B1 8.2(3) . . . .
N4 B1 N2 C3 -127.9(3) . . . .
N6 B1 N2 C3 112.8(3) . . . .
N4 B1 N2 N1 53.6(3) . . . .
N6 B1 N2 N1 -65.7(3) . . . .
C9 N3 N4 C11 -0.5(3) . . . .
Cr1 N3 N4 C11 176.93(16) . . . .
C9 N3 N4 B1 -173.6(2) . . . .
Cr1 N3 N4 B1 3.8(3) . . . .
N2 B1 N4 C11 127.1(3) . . . .
N6 B1 N4 C11 -112.9(3) . . . .
N2 B1 N4 N3 -61.2(3) . . . .
N6 B1 N4 N3 58.7(3) . . . .
C17 N5 N6 C19 1.4(3) . . . .
Cr1 N5 N6 C19 -169.97(16) . . . .
C17 N5 N6 B1 -176.1(2) . . . .
Cr1 N5 N6 B1 12.6(3) . . . .
N2 B1 N6 C19 -125.2(3) . . . .
N4 B1 N6 C19 113.7(3) . . . .
N2 B1 N6 N5 51.7(3) . . . .
N4 B1 N6 N5 -69.4(3) . . . .
N2 N1 C1 C2 -0.7(3) . . . .
Cr1 N1 C1 C2 167.0(2) . . . .
N2 N1 C1 C4 176.8(2) . . . .
Cr1 N1 C1 C4 -15.4(4) . . . .
N1 C1 C2 C3 0.8(3) . . . .
C4 C1 C2 C3 -176.6(3) . . . .
N1 N2 C3 C2 0.1(3) . . . .
B1 N2 C3 C2 -178.5(3) . . . .
N1 N2 C3 C8 -178.3(3) . . . .
B1 N2 C3 C8 3.2(5) . . . .
C1 C2 C3 N2 -0.5(3) . . . .
C1 C2 C3 C8 177.7(3) . . . .
N1 C1 C4 C6 -55.0(3) . . . .
C2 C1 C4 C6 122.1(3) . . . .
N1 C1 C4 C5 66.6(3) . . . .
C2 C1 C4 C5 -116.4(3) . . . .
N1 C1 C4 C7 -173.4(3) . . . .
C2 C1 C4 C7 3.6(4) . . . .
N4 N3 C9 C10 0.3(3) . . . .
Cr1 N3 C9 C10 -176.22(19) . . . .
N4 N3 C9 C12 179.5(2) . . . .
Cr1 N3 C9 C12 3.0(4) . . . .
N3 C9 C10 C11 0.0(3) . . . .
C12 C9 C10 C11 -179.1(2) . . . .
N3 N4 C11 C10 0.5(3) . . . .
B1 N4 C11 C10 172.8(2) . . . .
N3 N4 C11 C16 -179.6(2) . . . .
B1 N4 C11 C16 -7.3(4) . . . .
C9 C10 C11 N4 -0.3(3) . . . .
C9 C10 C11 C16 179.9(3) . . . .
N3 C9 C12 C13 177.7(2) . . . .
C10 C9 C12 C13 -3.2(4) . . . .
N3 C9 C12 C15 58.4(3) . . . .
C10 C9 C12 C15 -122.6(3) . . . .
N3 C9 C12 C14 -63.0(3) . . . .
C10 C9 C12 C14 116.1(3) . . . .
N6 N5 C17 C18 -1.2(3) . . . .
Cr1 N5 C17 C18 166.85(19) . . . .
N6 N5 C17 C20 177.6(2) . . . .
Cr1 N5 C17 C20 -14.3(4) . . . .
N5 C17 C18 C19 0.6(3) . . . .
C20 C17 C18 C19 -178.1(3) . . . .
N5 N6 C19 C18 -1.0(3) . . . .
B1 N6 C19 C18 176.1(2) . . . .
N5 N6 C19 C24 177.5(2) . . . .
B1 N6 C19 C24 -5.3(4) . . . .
C17 C18 C19 N6 0.2(3) . . . .
C17 C18 C19 C24 -178.2(3) . . . .
N5 C17 C20 C23 66.0(3) . . . .
C18 C17 C20 C23 -115.4(3) . . . .
N5 C17 C20 C22 -56.3(3) . . . .
C18 C17 C20 C22 122.3(3) . . . .
N5 C17 C20 C21 -175.0(2) . . . .
C18 C17 C20 C21 3.7(4) . . . .
N7 C25 C26 C31 -179.4(2) . . . .
C27 C25 C26 C31 58.2(3) . . . .
C28 C25 C26 C31 -59.2(3) . . . .
N7 C25 C27 C33 179.5(2) . . . .
C28 C25 C27 C33 58.5(3) . . . .
C26 C25 C27 C33 -59.0(3) . . . .
N7 C25 C28 C29 178.9(2) . . . .
C27 C25 C28 C29 -59.0(3) . . . .
C26 C25 C28 C29 58.5(3) . . . .
C25 C28 C29 C34 60.7(3) . . . .
C25 C28 C29 C30 -59.2(3) . . . .
C34 C29 C30 C31 -59.5(3) . . . .
C28 C29 C30 C31 59.8(3) . . . .
C29 C30 C31 C32 59.0(3) . . . .
C29 C30 C31 C26 -60.5(3) . . . .
C25 C26 C31 C30 60.7(3) . . . .
C25 C26 C31 C32 -59.4(3) . . . .
C30 C31 C32 C33 -58.8(3) . . . .
C26 C31 C32 C33 60.6(3) . . . .
C31 C32 C33 C27 -61.0(3) . . . .
C31 C32 C33 C34 59.0(3) . . . .
C25 C27 C33 C32 61.0(3) . . . .
C25 C27 C33 C34 -59.8(3) . . . .
C30 C29 C34 C33 59.2(3) . . . .
C28 C29 C34 C33 -60.7(3) . . . .
C32 C33 C34 C29 -59.4(3) . . . .
C27 C33 C34 C29 60.5(3) . . . .
