#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:10:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178551 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/58/4065804.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_4065804
loop_
_publ_author_name
'Latreche, Saïda'
'Schaper, Frank'
_publ_section_title
;
 Chromium(III) Bis(diketiminate) Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2180
_journal_paper_doi               10.1021/om100144y
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C57 H63 Cr N6, C7 H8'
_chemical_formula_sum            'C64 H71 Cr N6'
_chemical_formula_weight         976.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 97.403(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0133(3)
_cell_length_b                   18.4416(5)
_cell_length_c                   26.4697(6)
_cell_measurement_reflns_used    8456
_cell_measurement_temperature    150
_cell_measurement_theta_max      66.07
_cell_measurement_theta_min      3.37
_cell_volume                     5331.3(2)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42914
_diffrn_reflns_theta_full        67.82
_diffrn_reflns_theta_max         67.82
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_correction_T_min  0.7709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needs
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4732
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0339
_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)+(0.0502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                3510
_reflns_number_total             4732
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om100144y_si_001.cif
_cod_data_source_block           saida12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (47
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (70
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (84 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4065804
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.0000 0.29922(2) 0.2500 0.01968(12) Uani 1 2 d S . .
N1 N 0.06954(12) 0.38316(8) 0.29968(5) 0.0222(3) Uani 1 1 d . . .
N2 N -0.15047(12) 0.30487(8) 0.28829(5) 0.0218(3) Uani 1 1 d . . .
N3 N 0.06756(12) 0.21683(8) 0.30180(5) 0.0224(3) Uani 1 1 d . . .
C1 C -0.32999(16) 0.37233(11) 0.31134(7) 0.0333(5) Uani 1 1 d . . .
H1A H -0.3842 0.3567 0.2810 0.050 Uiso 1 1 calc R . .
H1B H -0.3492 0.4225 0.3196 0.050 Uiso 1 1 calc R . .
H1C H -0.3420 0.3408 0.3401 0.050 Uiso 1 1 calc R . .
C2 C -0.19758(15) 0.36761(10) 0.30106(6) 0.0241(4) Uani 1 1 d . . .
C3 C -0.13066(15) 0.43192(10) 0.30465(6) 0.0247(4) Uani 1 1 d . . .
H3A H -0.1760 0.4757 0.3053 0.030 Uiso 1 1 calc R . .
C4 C -0.00281(15) 0.43866(10) 0.30734(6) 0.0237(4) Uani 1 1 d . . .
C5 C 0.04930(17) 0.51308(10) 0.31923(7) 0.0329(5) Uani 1 1 d . . .
H5A H 0.1043 0.5260 0.2944 0.049 Uiso 1 1 calc R . .
H5B H 0.0950 0.5133 0.3535 0.049 Uiso 1 1 calc R . .
H5C H -0.0175 0.5484 0.3175 0.049 Uiso 1 1 calc R . .
C13 C 0.0000 0.11314(15) 0.2500 0.0282(6) Uani 1 2 d S . .
H13A H 0.0000 0.0616 0.2500 0.034 Uiso 1 2 calc SR . .
C14 C 0.05328(15) 0.14567(10) 0.29536(7) 0.0256(4) Uani 1 1 d . . .
C15 C 0.09494(17) 0.09300(11) 0.33793(7) 0.0351(5) Uani 1 1 d . . .
H15A H 0.1826 0.0997 0.3490 0.053 Uiso 1 1 calc R . .
H15B H 0.0800 0.0432 0.3257 0.053 Uiso 1 1 calc R . .
H15C H 0.0491 0.1020 0.3667 0.053 Uiso 1 1 calc R . .
C40 C 0.20267(15) 0.39386(10) 0.31277(6) 0.0256(4) Uani 1 1 d . . .
H40A H 0.2262 0.4359 0.2929 0.031 Uiso 1 1 calc R . .
H40B H 0.2440 0.3508 0.3005 0.031 Uiso 1 1 calc R . .
C41 C 0.25522(16) 0.40618(10) 0.36805(7) 0.0263(4) Uani 1 1 d . . .
C42 C 0.38105(16) 0.41715(11) 0.37768(7) 0.0327(5) Uani 1 1 d . . .
H42A H 0.4277 0.4190 0.3499 0.039 Uiso 1 1 calc R . .
C43 C 0.43975(18) 0.42547(12) 0.42671(8) 0.0415(5) Uani 1 1 d . . .
H43A H 0.5257 0.4331 0.4324 0.050 Uiso 1 1 calc R . .
C44 C 0.37331(19) 0.42271(12) 0.46746(8) 0.0426(5) Uani 1 1 d . . .
H44A H 0.4132 0.4278 0.5013 0.051 Uiso 1 1 calc R . .
C45 C 0.24835(19) 0.41240(11) 0.45853(7) 0.0368(5) Uani 1 1 d . . .
H45A H 0.2022 0.4106 0.4865 0.044 Uiso 1 1 calc R . .
C46 C 0.18942(17) 0.40465(11) 0.40955(7) 0.0302(4) Uani 1 1 d . . .
H46A H 0.1031 0.3982 0.4041 0.036 Uiso 1 1 calc R . .
C50 C -0.21317(15) 0.23780(10) 0.29929(6) 0.0227(4) Uani 1 1 d . . .
H50A H -0.1860 0.1985 0.2779 0.027 Uiso 1 1 calc R . .
H50B H -0.3022 0.2445 0.2894 0.027 Uiso 1 1 calc R . .
C51 C -0.19155(14) 0.21393(10) 0.35452(6) 0.0233(4) Uani 1 1 d . . .
C52 C -0.20401(16) 0.14117(11) 0.36593(7) 0.0311(4) Uani 1 1 d . . .
H52A H -0.2239 0.1074 0.3390 0.037 Uiso 1 1 calc R . .
C53 C -0.18797(18) 0.11674(12) 0.41583(8) 0.0407(5) Uani 1 1 d . . .
H53A H -0.1973 0.0667 0.4229 0.049 Uiso 1 1 calc R . .
C54 C -0.15845(18) 0.16493(13) 0.45525(8) 0.0408(5) Uani 1 1 d . . .
H54A H -0.1468 0.1483 0.4895 0.049 Uiso 1 1 calc R . .
C55 C -0.14594(16) 0.23758(13) 0.44456(7) 0.0349(5) Uani 1 1 d . . .
H55A H -0.1264 0.2711 0.4716 0.042 Uiso 1 1 calc R . .
C56 C -0.16165(15) 0.26190(11) 0.39470(7) 0.0274(4) Uani 1 1 d . . .
H56A H -0.1519 0.3120 0.3878 0.033 Uiso 1 1 calc R . .
C60 C 0.11579(14) 0.23907(11) 0.35411(6) 0.0245(4) Uani 1 1 d . . .
H60A H 0.0712 0.2116 0.3780 0.029 Uiso 1 1 calc R . .
H60B H 0.0963 0.2910 0.3580 0.029 Uiso 1 1 calc R . .
C61 C 0.25164(15) 0.22892(10) 0.37030(7) 0.0256(4) Uani 1 1 d . . .
C62 C 0.33586(16) 0.21737(10) 0.33643(7) 0.0302(5) Uani 1 1 d . . .
H62A H 0.3083 0.2122 0.3011 0.036 Uiso 1 1 calc R . .
C63 C 0.46040(16) 0.21326(11) 0.35382(8) 0.0361(5) Uani 1 1 d . . .
H63A H 0.5171 0.2050 0.3303 0.043 Uiso 1 1 calc R . .
C64 C 0.50216(17) 0.22098(12) 0.40478(8) 0.0409(5) Uani 1 1 d . . .
H64A H 0.5874 0.2191 0.4164 0.049 Uiso 1 1 calc R . .
C65 C 0.41853(18) 0.23149(13) 0.43882(8) 0.0427(5) Uani 1 1 d . . .
H65A H 0.4464 0.2367 0.4741 0.051 Uiso 1 1 calc R . .
C66 C 0.29483(16) 0.23447(11) 0.42180(7) 0.0341(5) Uani 1 1 d . . .
H66A H 0.2383 0.2404 0.4457 0.041 Uiso 1 1 calc R . .
C100 C 0.1505(5) 0.5312(3) 0.55513(17) 0.089(3) Uani 0.50 1 d PDU A -1
H10A H 0.1544 0.4950 0.5824 0.133 Uiso 0.50 1 calc PR A -1
H10B H 0.1392 0.5795 0.5693 0.133 Uiso 0.50 1 calc PR A -1
H10C H 0.2268 0.5302 0.5398 0.133 Uiso 0.50 1 calc PR A -1
C101 C 0.0461(5) 0.5145(3) 0.51572(17) 0.0620(14) Uani 0.50 1 d PRDU A -1
C102 C -0.0269(5) 0.4542(3) 0.52116(17) 0.064(2) Uani 0.50 1 d PRDU A -1
H10D H -0.0123 0.4248 0.5507 0.077 Uiso 0.50 1 calc PR A -1
C103 C -0.1211(6) 0.4376(3) 0.4831(3) 0.0843(19) Uani 0.50 1 d PDU A -1
H10E H -0.1708 0.3962 0.4867 0.101 Uiso 0.50 1 calc PR A -1
C104 C -0.1442(8) 0.4806(4) 0.4394(3) 0.078(3) Uani 0.50 1 d PDU A -1
H10F H -0.2087 0.4687 0.4133 0.093 Uiso 0.50 1 calc PR A -1
C105 C -0.0720(4) 0.5403(3) 0.43490(16) 0.0501(12) Uani 0.50 1 d PDU A -1
H10G H -0.0874 0.5708 0.4059 0.060 Uiso 0.50 1 calc PR A -1
C106 C 0.0227(6) 0.5559(4) 0.4724(2) 0.057(2) Uani 0.50 1 d PDU A -1
H10H H 0.0735 0.5965 0.4683 0.069 Uiso 0.50 1 calc PR A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 CR1 N2 . 2 174.19(8) y
N2 CR1 N1 . . 84.63(5) y
N2 CR1 N1 2 . 91.10(5) y
N2 CR1 N1 . 2 91.10(5) y
N2 CR1 N1 2 2 84.63(5) y
N1 CR1 N1 . 2 85.62(8) y
N2 CR1 N3 . 2 96.75(5) y
N2 CR1 N3 2 2 87.44(5) y
N1 CR1 N3 . 2 178.14(5) y
N1 CR1 N3 2 2 93.09(5) y
N2 CR1 N3 . . 87.44(5) y
N2 CR1 N3 2 . 96.75(5) y
N1 CR1 N3 . . 93.09(5) y
N1 CR1 N3 2 . 178.14(5) y
N3 CR1 N3 2 . 88.24(8) y
C4 N1 C40 . . 117.29(14) y
C4 N1 CR1 . . 118.92(11) y
C40 N1 CR1 . . 120.94(11) y
C2 N2 C50 . . 118.38(13) y
C2 N2 CR1 . . 122.39(11) y
C50 N2 CR1 . . 119.12(11) y
C14 N3 C60 . . 114.62(14) y
C14 N3 CR1 . . 126.83(11) y
C60 N3 CR1 . . 117.54(11) y
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N2 C2 C3 . . 122.55(15) y
N2 C2 C1 . . 120.67(16) y
C3 C2 C1 . . 116.77(16) y
C2 C3 C4 . . 126.60(16) y
C2 C3 H3A . . 116.7 ?
C4 C3 H3A . . 116.7 ?
N1 C4 C3 . . 122.72(16) y
N1 C4 C5 . . 120.95(15) y
C3 C4 C5 . . 116.33(16) y
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C14 C13 C14 . 2 129.3(3) y
C14 C13 H13A . . 115.3 ?
C14 C13 H13A 2 . 115.3 ?
N3 C14 C13 . . 124.16(18) y
N3 C14 C15 . . 121.23(16) y
C13 C14 C15 . . 114.61(18) y
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N1 C40 C41 . . 119.31(14) y
N1 C40 H40A . . 107.5 ?
C41 C40 H40A . . 107.5 ?
N1 C40 H40B . . 107.5 ?
C41 C40 H40B . . 107.5 ?
H40A C40 H40B . . 107 ?
C42 C41 C46 . . 117.77(17) y
C42 C41 C40 . . 116.42(15) y
C46 C41 C40 . . 125.76(16) y
C43 C42 C41 . . 121.51(18) y
C43 C42 H42A . . 119.2 ?
C41 C42 H42A . . 119.2 ?
C44 C43 C42 . . 119.93(18) y
C44 C43 H43A . . 120 ?
C42 C43 H43A . . 120 ?
C45 C44 C43 . . 119.27(18) y
C45 C44 H44A . . 120.4 ?
C43 C44 H44A . . 120.4 ?
C44 C45 C46 . . 120.88(18) y
C44 C45 H45A . . 119.6 ?
C46 C45 H45A . . 119.6 ?
C45 C46 C41 . . 120.63(17) y
C45 C46 H46A . . 119.7 ?
C41 C46 H46A . . 119.7 ?
N2 C50 C51 . . 114.69(14) y
N2 C50 H50A . . 108.6 ?
C51 C50 H50A . . 108.6 ?
N2 C50 H50B . . 108.6 ?
C51 C50 H50B . . 108.6 ?
H50A C50 H50B . . 107.6 ?
C52 C51 C56 . . 118.02(16) y
C52 C51 C50 . . 118.92(16) y
C56 C51 C50 . . 123.04(17) y
C53 C52 C51 . . 121.24(19) y
C53 C52 H52A . . 119.4 ?
C51 C52 H52A . . 119.4 ?
C54 C53 C52 . . 120.1(2) y
C54 C53 H53A . . 120 ?
C52 C53 H53A . . 120 ?
C53 C54 C55 . . 119.42(18) y
C53 C54 H54A . . 120.3 ?
C55 C54 H54A . . 120.3 ?
C54 C55 C56 . . 120.46(19) y
C54 C55 H55A . . 119.8 ?
C56 C55 H55A . . 119.8 ?
C55 C56 C51 . . 120.77(19) y
C55 C56 H56A . . 119.6 ?
C51 C56 H56A . . 119.6 ?
N3 C60 C61 . . 117.02(14) y
N3 C60 H60A . . 108 ?
C61 C60 H60A . . 108 ?
N3 C60 H60B . . 108 ?
C61 C60 H60B . . 108 ?
H60A C60 H60B . . 107.3 ?
C62 C61 C66 . . 118.23(16) y
C62 C61 C60 . . 123.70(16) y
C66 C61 C60 . . 118.02(15) y
C61 C62 C63 . . 120.48(18) y
C61 C62 H62A . . 119.8 ?
C63 C62 H62A . . 119.8 ?
C64 C63 C62 . . 120.64(17) y
C64 C63 H63A . . 119.7 ?
C62 C63 H63A . . 119.7 ?
C63 C64 C65 . . 119.14(18) y
C63 C64 H64A . . 120.4 ?
C65 C64 H64A . . 120.4 ?
C66 C65 C64 . . 120.36(19) y
C66 C65 H65A . . 119.8 ?
C64 C65 H65A . . 119.8 ?
C65 C66 C61 . . 121.10(18) y
C65 C66 H66A . . 119.4 ?
C61 C66 H66A . . 119.4 ?
C101 C100 H10A . . 109.5 ?
C101 C100 H10B . . 109.5 ?
H10A C100 H10B . . 109.5 ?
C101 C100 H10C . . 109.5 ?
H10A C100 H10C . . 109.5 ?
H10B C100 H10C . . 109.5 ?
C106 C101 C102 . . 118.8(3) y
C106 C101 C100 . . 121.1(3) y
C102 C101 C100 . . 120 y
C103 C102 C101 . . 119.4(4) y
C103 C102 H10D . . 120.3 ?
C101 C102 H10D . . 120.3 ?
C102 C103 C104 . . 121.0(7) y
C102 C103 H10E . . 119.5 ?
C104 C103 H10E . . 119.5 ?
C105 C104 C103 . . 118.7(7) y
C105 C104 H10F . . 120.6 ?
C103 C104 H10F . . 120.6 ?
C104 C105 C106 . . 120.0(6) y
C104 C105 H10G . . 120 ?
C106 C105 H10G . . 120 ?
C101 C106 C105 . . 122.0(6) y
C101 C106 H10H . . 119 ?
C105 C106 H10H . . 119 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 N2 . 2.0536(13) y
Cr1 N2 2 2.0536(13) y
Cr1 N1 . 2.1102(14) y
Cr1 N1 2 2.1102(14) y
Cr1 N3 2 2.1164(15) y
Cr1 N3 . 2.1163(15) y
N1 C4 . 1.329(2) y
N1 C40 . 1.476(2) y
N2 C2 . 1.329(2) y
N2 C50 . 1.464(2) y
N3 C14 . 1.330(2) y
N3 C60 . 1.476(2) y
C1 C2 . 1.520(2) y
C1 H1a . 0.98 ?
C1 H1b . 0.98 ?
C1 H1c . 0.98 ?
C2 C3 . 1.393(3) y
C3 C4 . 1.406(2) y
C3 H3a . 0.95 ?
C4 C5 . 1.505(3) y
C5 H5a . 0.98 ?
C5 H5b . 0.98 ?
C5 H5c . 0.98 ?
C13 C14 . 1.402(2) y
C13 C14 2 1.402(2) y
C13 H13a . 0.95 ?
C14 C15 . 1.513(2) y
C15 H15a . 0.98 ?
C15 H15b . 0.98 ?
C15 H15c . 0.98 ?
C40 C41 . 1.520(2) y
C40 H40a . 0.99 ?
C40 H40b . 0.99 ?
C41 C42 . 1.391(2) y
C41 C46 . 1.392(2) y
C42 C43 . 1.382(3) y
C42 H42a . 0.95 ?
C43 C44 . 1.380(3) y
C43 H43a . 0.95 ?
C44 C45 . 1.379(3) y
C44 H44a . 0.95 ?
C45 C46 . 1.380(3) y
C45 H45a . 0.95 ?
C46 H46a . 0.95 ?
C50 C51 . 1.516(2) y
C50 H50a . 0.99 ?
C50 H50b . 0.99 ?
C51 C52 . 1.386(3) y
C51 C56 . 1.390(2) y
C52 C53 . 1.385(3) y
C52 H52a . 0.95 ?
C53 C54 . 1.377(3) y
C53 H53a . 0.95 ?
C54 C55 . 1.380(3) y
C54 H54a . 0.95 ?
C55 C56 . 1.383(2) y
C55 H55a . 0.95 ?
C56 H56a . 0.95 ?
C60 C61 . 1.514(2) y
C60 H60a . 0.99 ?
C60 H60b . 0.99 ?
C61 C62 . 1.387(2) y
C61 C66 . 1.388(2) y
C62 C63 . 1.391(2) y
C62 H62a . 0.95 ?
C63 C64 . 1.375(3) y
C63 H63a . 0.95 ?
C64 C65 . 1.383(3) y
C64 H64a . 0.95 ?
C65 C66 . 1.380(3) y
C65 H65a . 0.95 ?
C66 H66a . 0.95 ?
C100 C101 . 1.4819 y
C100 H10a . 0.98 ?
C100 H10b . 0.98 ?
C100 H10c . 0.98 ?
C101 C106 . 1.373(4) y
C101 C102 . 1.39 y
C102 C103 . 1.385(8) y
C102 H10d . 0.95 ?
C103 C104 . 1.399(8) y
C103 H10e . 0.95 ?
C104 C105 . 1.372(8) y
C104 H10f . 0.95 ?
C105 C106 . 1.375(7) y
C105 H10g . 0.95 ?
C106 H10h . 0.95 ?
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
N2 CR1 N1 C4 . -45.84(13) y
N2 CR1 N1 C4 2 130.20(13) y
N1 CR1 N1 C4 2 45.68(11) y
N3 CR1 N1 C4 . -132.98(12) y
N2 CR1 N1 C40 . 153.79(13) y
N2 CR1 N1 C40 2 -30.16(13) y
N1 CR1 N1 C40 2 -114.69(13) y
N3 CR1 N1 C40 . 66.65(12) y
N1 CR1 N2 C2 . 42.03(13) y
N1 CR1 N2 C2 2 -43.48(13) y
N3 CR1 N2 C2 2 -136.71(13) y
N3 CR1 N2 C2 . 135.37(13) y
N1 CR1 N2 C50 . -141.86(12) y
N1 CR1 N2 C50 2 132.64(12) y
N3 CR1 N2 C50 2 39.41(12) y
N3 CR1 N2 C50 . -48.51(12) y
N2 CR1 N3 C14 . 93.62(14) y
N2 CR1 N3 C14 2 -90.43(14) y
N3 CR1 N3 C14 2 -3.22(11) y
N2 CR1 N3 C60 . -74.23(11) y
N2 CR1 N3 C60 2 101.73(11) y
N3 CR1 N3 C60 2 -171.06(13) y
C50 N2 C2 C3 . 162.92(15) y
CR1 N2 C2 C3 . -20.9(2) y
C50 N2 C2 C1 . -18.5(2) y
CR1 N2 C2 C1 . 157.67(12) y
N2 C2 C3 C4 . -15.6(3) y
C1 C2 C3 C4 . 165.78(16) y
C40 N1 C4 C3 . -169.03(15) y
CR1 N1 C4 C3 . 29.9(2) y
C40 N1 C4 C5 . 11.3(2) y
CR1 N1 C4 C5 . -149.75(13) y
C2 C3 C4 N1 . 9.6(3) y
C2 C3 C4 C5 . -170.77(16) y
C60 N3 C14 C13 . 174.79(12) y
CR1 N3 C14 C13 . 6.6(2) y
C60 N3 C14 C15 . -5.2(2) y
CR1 N3 C14 C15 . -173.38(11) y
C14 C13 C14 N3 2 -3.62(12) y
C14 C13 C14 C15 2 176.40(15) y
C4 N1 C40 C41 . 65.2(2) y
CR1 N1 C40 C41 . -134.12(14) y
N1 C40 C41 C42 . -178.91(16) y
N1 C40 C41 C46 . 3.7(3) y
C46 C41 C42 C43 . 0.7(3) y
C40 C41 C42 C43 . -176.90(19) y
C41 C42 C43 C44 . 0.2(3) y
C42 C43 C44 C45 . -0.7(3) y
C43 C44 C45 C46 . 0.2(3) y
C44 C45 C46 C41 . 0.8(3) y
C42 C41 C46 C45 . -1.2(3) y
C40 C41 C46 C45 . 176.13(18) y
C2 N2 C50 C51 . -77.52(19) y
CR1 N2 C50 C51 . 106.21(14) y
N2 C50 C51 C52 . -155.16(15) y
N2 C50 C51 C56 . 26.0(2) y
C56 C51 C52 C53 . 0.4(3) y
C50 C51 C52 C53 . -178.54(16) y
C51 C52 C53 C54 . -0.3(3) y
C52 C53 C54 C55 . 0.5(3) y
C53 C54 C55 C56 . -0.6(3) y
C54 C55 C56 C51 . 0.7(3) y
C52 C51 C56 C55 . -0.6(2) y
C50 C51 C56 C55 . 178.32(15) y
C14 N3 C60 C61 . 77.25(19) y
CR1 N3 C60 C61 . -113.44(15) y
N3 C60 C61 C62 . 16.3(3) y
N3 C60 C61 C66 . -166.45(17) y
C66 C61 C62 C63 . -1.5(3) y
C60 C61 C62 C63 . 175.74(18) y
C61 C62 C63 C64 . -0.4(3) y
C62 C63 C64 C65 . 1.3(3) y
C63 C64 C65 C66 . -0.3(3) y
C64 C65 C66 C61 . -1.7(3) y
C62 C61 C66 C65 . 2.5(3) y
C60 C61 C66 C65 . -174.88(19) y
C106 C101 C102 C103 . -0.1(4) y
C100 C101 C102 C103 . -177.4(3) y
C101 C102 C103 C104 . -0.3(8) y
C102 C103 C104 C105 . -0.4(11) y
C103 C104 C105 C106 . 1.5(1) y
C102 C101 C106 C105 . 1.3(6) y
C100 C101 C106 C105 . 178.5(4) y
C104 C105 C106 C101 . -2.0(8) y
