#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:43:25 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257663 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/95/7059589.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_7059589
loop_
_publ_author_name
'Bano, Kulsum'
'Anga, Srinivas'
'Jain, Archana'
'Nayek, Hari Pada'
'Panda, Tarun K.'
_publ_section_title
;
 Hydroamination of isocyanates and isothiocyanates by alkaline earth metal
 initiators supported by a bulky iminopyrrolyl ligand
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9419
_journal_page_last               9428
_journal_paper_doi               10.1039/D0NJ01509A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C64 H52 Ba N6'
_chemical_formula_sum            'C64 H52 Ba N6'
_chemical_formula_weight         1042.493
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2020-04-21
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.03.26 svn.re84ffbc8 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-05-03 deposited with the CCDC.	2020-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.423(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0821(2)
_cell_length_b                   26.7914(7)
_cell_length_c                   19.1056(4)
_cell_measurement_reflns_used    9011
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.2470
_cell_measurement_theta_min      3.2740
_cell_volume                     5039.6(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9826
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9826
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19646
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9826
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         71.28
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    6.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64681
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             2140.374
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.9313
_refine_diff_density_min         -1.1619
_refine_diff_density_rms         0.0753
_refine_ls_d_res_high            0.8140
_refine_ls_d_res_low             13.4612
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0571
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    129
_refine_ls_number_parameters     777
_refine_ls_number_reflns         9611
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.0565
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0529P)²+0.8370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -14
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                8371
_reflns_number_total             9611
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj01509a2.cif
_cod_data_source_block           6
_cod_depositor_comments
;Adding full bibliography for 7059585--7059589.cif.

 Adding full bibliography for 7059585--7059589.cif.
;
_cod_database_code               7059589
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Ba1-N5 \\sim Ba1-N5A
 with sigma of 0.02
3. Rigid bond restraints
 C37B, N5A, N5, C37A, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(N5A)=1-FVAR(1)
 Sof(N5)=FVAR(1)
 Fixed Sof: C37B(0.5) H37B(0.5) C39A(0.5) H39A(0.5) C40(0.5) C41(0.5) H41(0.5)
 C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5) H44(0.5) C45(0.5) H45(0.5)
 C47(0.5) C46(0.5) H46(0.5) C51(0.5) H51(0.5) C50(0.5) H50(0.5) C49(0.5)
 H49(0.5) C48(0.5) H48(0.5) C39B(0.5) H39B(0.5) C40A(0.5) C41A(0.5) H41A(0.5)
 C42A(0.5) H42A(0.5) C43A(0.5) H43A(0.5) C44A(0.5) H44A(0.5) C45A(0.5)
 H45A(0.5) C46A(0.5) H46A(0.5) C47A(0.5) C48A(0.5) H48A(0.5) C49A(0.5)
 H49A(0.5) C50A(0.5) H50A(0.5) C51A(0.5) H51A(0.5) C37A(0.5) H37A(0.5)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C20(H20), C39A(H39A), C52(H52), C39B(H39B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C37B(H37B), C38(H38), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46), C51(H51), C50(H50), C49(H49), C48(H48),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61),
 C62(H62), C63(H63), C64(H64), C41A(H41A), C42A(H42A), C43A(H43A), C44A(H44A),
 C45A(H45A), C46A(H46A), C48A(H48A), C49A(H49A), C50A(H50A), C51A(H51A),
 C37A(H37A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Ba1 Ba -0.575073(18) -0.122231(6) 0.224914(11) 0.04143(7) Uani 1.000000 D . .
N1 N -0.6284(2) -0.02573(9) 0.19922(15) 0.0381(5) Uani 1.000000 . . .
N2 N -0.7099(3) -0.07557(9) 0.04708(15) 0.0399(5) Uani 1.000000 . . .
N3 N -0.5096(2) -0.05278(9) 0.36859(15) 0.0379(5) Uani 1.000000 . . .
N4 N -0.5277(3) -0.21888(9) 0.22042(16) 0.0422(5) Uani 1.000000 . . .
N5 N -0.7482(8) -0.1970(2) 0.2171(10) 0.035(2) Uani 0.44(3) D U 1
N6 N -0.3012(2) -0.16266(9) 0.27562(17) 0.0436(6) Uani 1.000000 . . .
C1 C -0.6839(3) -0.00080(11) 0.12453(19) 0.0412(6) Uani 1.000000 . . .
C2 C -0.6962(4) 0.05052(11) 0.1354(2) 0.0526(8) Uani 1.000000 . . .
H2 H -0.7306(4) 0.07589(11) 0.0930(2) 0.0631(9) Uiso 1.000000 R . .
C3 C -0.6479(4) 0.05630(12) 0.2205(2) 0.0528(8) Uani 1.000000 . . .
H3 H -0.6434(4) 0.08648(12) 0.2482(2) 0.0633(10) Uiso 1.000000 R . .
C4 C -0.6067(3) 0.00859(11) 0.25821(19) 0.0424(6) Uani 1.000000 . . .
C5 C -0.7270(3) -0.02827(11) 0.04769(19) 0.0425(6) Uani 1.000000 . . .
H5 H -0.7701(3) -0.01053(11) -0.00499(19) 0.0510(8) Uiso 1.000000 R . .
C6 C -0.5535(3) -0.00808(11) 0.34342(19) 0.0418(6) Uani 1.000000 . . .
H6 H -0.5505(3) 0.01465(11) 0.38263(19) 0.0502(8) Uiso 1.000000 R . .
C7 C -0.7724(3) -0.09797(11) -0.03873(18) 0.0414(6) Uani 1.000000 . . .
H7 H -0.8263(3) -0.07140(11) -0.08254(18) 0.0497(7) Uiso 1.000000 R . .
C8 C -0.6676(3) -0.11746(11) -0.0522(2) 0.0427(7) Uani 1.000000 . . .
C9 C -0.5313(4) -0.11792(17) 0.0104(3) 0.0717(12) Uani 1.000000 . . .
H9 H -0.4974(4) -0.10619(17) 0.0664(3) 0.0861(14) Uiso 1.000000 R . .
C10 C -0.4413(4) -0.1356(2) -0.0075(3) 0.0893(15) Uani 1.000000 . . .
H10 H -0.3465(4) -0.1355(2) 0.0365(3) 0.1072(18) Uiso 1.000000 R . .
C11 C -0.4875(4) -0.15287(15) -0.0870(3) 0.0665(10) Uani 1.000000 . . .
H11 H -0.4256(4) -0.16516(15) -0.0984(3) 0.0798(12) Uiso 1.000000 R . .
C12 C -0.6237(4) -0.15240(13) -0.1503(2) 0.0569(9) Uani 1.000000 . . .
H12 H -0.6567(4) -0.16395(13) -0.2062(2) 0.0683(10) Uiso 1.000000 R . .
C13 C -0.7137(4) -0.13522(12) -0.1334(2) 0.0512(7) Uani 1.000000 . . .
H13 H -0.8083(4) -0.13551(12) -0.1778(2) 0.0614(9) Uiso 1.000000 R . .
C14 C -0.8708(3) -0.13893(11) -0.0520(2) 0.0433(6) Uani 1.000000 . . .
C15 C -1.0088(3) -0.12830(12) -0.0981(2) 0.0472(7) Uani 1.000000 . . .
H15 H -1.0410(3) -0.09586(12) -0.1212(2) 0.0566(8) Uiso 1.000000 R . .
C16 C -1.1001(4) -0.16507(13) -0.1104(2) 0.0559(8) Uani 1.000000 . . .
H16 H -1.1941(4) -0.15756(13) -0.1413(2) 0.0671(10) Uiso 1.000000 R . .
C17 C -1.0539(4) -0.21238(14) -0.0778(3) 0.0677(10) Uani 1.000000 . . .
H17 H -1.1161(4) -0.23764(14) -0.0868(3) 0.0813(12) Uiso 1.000000 R . .
C18 C -0.9178(4) -0.22276(14) -0.0324(3) 0.0710(12) Uani 1.000000 . . .
H18 H -0.8863(4) -0.25540(14) -0.0101(3) 0.0851(14) Uiso 1.000000 R . .
C19 C -0.8254(4) -0.18641(12) -0.0184(2) 0.0557(8) Uani 1.000000 . . .
H19 H -0.7312(4) -0.19399(12) 0.0142(2) 0.0669(10) Uiso 1.000000 R . .
C20 C -0.4677(3) -0.06674(11) 0.45541(18) 0.0396(6) Uani 1.000000 . . .
H20 H -0.5161(3) -0.04435(11) 0.47132(18) 0.0475(7) Uiso 1.000000 R . .
C21 C -0.3153(3) -0.06052(11) 0.52283(19) 0.0413(6) Uani 1.000000 . . .
C22 C -0.2359(3) -0.03071(12) 0.5090(2) 0.0499(7) Uani 1.000000 . . .
H22 H -0.2759(3) -0.01440(12) 0.4553(2) 0.0599(9) Uiso 1.000000 R . .
C23 C -0.0979(4) -0.02445(14) 0.5733(2) 0.0569(8) Uani 1.000000 . . .
H23 H -0.0440(4) -0.00447(14) 0.5627(2) 0.0683(10) Uiso 1.000000 R . .
C24 C -0.0394(3) -0.04704(14) 0.6517(2) 0.0582(9) Uani 1.000000 . . .
H24 H 0.0544(3) -0.04220(14) 0.6957(2) 0.0699(10) Uiso 1.000000 R . .
C25 C -0.1168(3) -0.07675(13) 0.6667(2) 0.0556(8) Uani 1.000000 . . .
H25 H -0.0763(3) -0.09276(13) 0.7207(2) 0.0667(10) Uiso 1.000000 R . .
C26 C -0.2542(3) -0.08319(12) 0.60257(19) 0.0479(7) Uani 1.000000 . . .
H26 H -0.3074(3) -0.10342(12) 0.61339(19) 0.0574(8) Uiso 1.000000 R . .
C27 C -0.5141(3) -0.11990(11) 0.45194(18) 0.0406(6) Uani 1.000000 . . .
C28 C -0.6002(3) -0.13132(14) 0.4754(2) 0.0523(8) Uani 1.000000 . . .
H28 H -0.6311(3) -0.10556(14) 0.4943(2) 0.0628(9) Uiso 1.000000 R . .
C29 C -0.6421(4) -0.18046(16) 0.4713(2) 0.0631(10) Uani 1.000000 . . .
H29 H -0.6992(4) -0.18809(16) 0.4890(2) 0.0758(12) Uiso 1.000000 R . .
C30 C -0.6010(4) -0.21779(14) 0.4420(2) 0.0620(10) Uani 1.000000 . . .
H30 H -0.6304(4) -0.25112(14) 0.4388(2) 0.0744(12) Uiso 1.000000 R . .
C31 C -0.5170(4) -0.20684(13) 0.4169(2) 0.0541(8) Uani 1.000000 . . .
H31 H -0.4905(4) -0.23248(13) 0.3951(2) 0.0649(10) Uiso 1.000000 R . .
C32 C -0.4713(3) -0.15828(11) 0.42370(19) 0.0436(6) Uani 1.000000 . . .
H32 H -0.4102(3) -0.15119(11) 0.40890(19) 0.0523(8) Uiso 1.000000 R . .
C33 C -0.6225(3) -0.25552(11) 0.19249(19) 0.0410(6) Uani 1.000000 . U .
C34 C -0.5752(3) -0.30012(11) 0.1806(2) 0.0459(7) Uani 1.000000 . . .
H34 H -0.6211(3) -0.33130(11) 0.1627(2) 0.0551(8) Uiso 1.000000 R . .
C35 C -0.4479(4) -0.28961(12) 0.2002(2) 0.0554(8) Uani 1.000000 . . .
H35 H -0.3894(4) -0.31203(12) 0.1977(2) 0.0665(10) Uiso 1.000000 R . .
C36 C -0.4229(3) -0.23926(11) 0.2244(2) 0.0443(7) Uani 1.000000 . . .
C37B C -0.7580(9) -0.2435(3) 0.1621(4) 0.0372(14) Uani 0.500000 . U 2
H37B H -0.8268(9) -0.2684(3) 0.1373(4) 0.0447(17) Uiso 0.500000 R . 2
C38 C -0.3071(3) -0.20794(12) 0.2514(2) 0.0492(7) Uani 1.000000 . . .
H38 H -0.2342(3) -0.22104(12) 0.2512(2) 0.0590(9) Uiso 1.000000 R . .
C39A C -0.8540(6) -0.1819(2) 0.2282(4) 0.0420(13) Uani 0.500000 . . 1
H39A H -0.8086(6) -0.1820(2) 0.2916(4) 0.0505(15) Uiso 0.500000 R . 1
C40 C -0.9749(12) -0.2172(4) 0.1915(7) 0.038(2) Uani 0.500000 . . 1
C41 C -0.9687(11) -0.2542(5) 0.2435(6) 0.046(2) Uani 0.500000 . . 1
H41 H -0.8908(11) -0.2571(5) 0.3011(6) 0.055(3) Uiso 0.500000 R . 1
C42 C -1.0767(16) -0.2874(5) 0.2118(10) 0.052(3) Uani 0.500000 . . 1
H42 H -1.0690(16) -0.3144(5) 0.2464(10) 0.063(4) Uiso 0.500000 R . 1
C43 C -1.192(2) -0.2814(6) 0.1322(16) 0.057(4) Uani 0.500000 . . 1
H43 H -1.268(2) -0.3022(6) 0.1132(16) 0.069(4) Uiso 0.500000 R . 1
C44 C -1.1992(13) -0.2448(4) 0.0782(8) 0.063(3) Uani 0.500000 . . 1
H44 H -1.2782(13) -0.2416(4) 0.0210(8) 0.076(3) Uiso 0.500000 R . 1
C45 C -1.0908(15) -0.2132(5) 0.1082(10) 0.057(3) Uani 0.500000 . . 1
H45 H -1.0954(15) -0.1882(5) 0.0713(10) 0.069(3) Uiso 0.500000 R . 1
C47 C -0.8890(10) -0.1283(3) 0.2013(12) 0.040(2) Uani 0.500000 . . 1
C46 C -0.9252(9) -0.1116(5) 0.1218(9) 0.044(2) Uani 0.500000 . . 1
H46 H -0.9303(9) -0.1351(5) 0.0828(9) 0.053(2) Uiso 0.500000 R . 1
C51 C -0.9542(10) -0.0620(6) 0.0971(8) 0.058(2) Uani 0.500000 . . 1
H51 H -0.9813(10) -0.0514(6) 0.0418(8) 0.069(3) Uiso 0.500000 R . 1
C50 C -0.9421(13) -0.0289(5) 0.1556(15) 0.075(6) Uani 0.500000 . . 1
H50 H -0.9555(13) 0.0056(5) 0.1415(15) 0.090(7) Uiso 0.500000 R . 1
C49 C -0.913(2) -0.0429(9) 0.2307(19) 0.097(10) Uani 0.500000 . . 1
H49 H -0.913(2) -0.0193(9) 0.2676(19) 0.117(13) Uiso 0.500000 R . 1
C48 C -0.8801(11) -0.0934(8) 0.2557(7) 0.054(3) Uani 0.500000 . . 1
H48 H -0.8513(11) -0.1031(8) 0.3117(7) 0.065(4) Uiso 0.500000 R . 1
C52 C -0.1773(3) -0.13469(12) 0.3036(2) 0.0448(7) Uani 1.000000 . . .
H52 H -0.1300(3) -0.15202(12) 0.2815(2) 0.0538(8) Uiso 1.000000 R . .
C53 C -0.2222(3) -0.08334(12) 0.2624(2) 0.0440(7) Uani 1.000000 . . .
C54 C -0.2772(3) -0.04913(13) 0.2886(2) 0.0529(8) Uani 1.000000 . . .
H54 H -0.2776(3) -0.05662(13) 0.3371(2) 0.0635(10) Uiso 1.000000 R . .
C55 C -0.3315(4) -0.00430(14) 0.2460(3) 0.0680(11) Uani 1.000000 . . .
H55 H -0.3689(4) 0.01862(14) 0.2650(3) 0.0816(13) Uiso 1.000000 R . .
C56 C -0.3310(4) 0.00666(18) 0.1765(3) 0.0846(15) Uani 1.000000 . . .
H56 H -0.3707(4) 0.03685(18) 0.1458(3) 0.1016(18) Uiso 1.000000 R . .
C57 C -0.2737(5) -0.0256(2) 0.1513(3) 0.0856(15) Uani 1.000000 . . .
H57 H -0.2713(5) -0.0171(2) 0.1040(3) 0.1028(18) Uiso 1.000000 R . .
C58 C -0.2181(4) -0.07124(16) 0.1937(2) 0.0648(10) Uani 1.000000 . . .
H58 H -0.1784(4) -0.09344(16) 0.1754(2) 0.0778(12) Uiso 1.000000 R . .
C59 C -0.0807(3) -0.13177(11) 0.4014(2) 0.0421(6) Uani 1.000000 . . .
C60 C -0.1088(3) -0.15437(12) 0.4550(2) 0.0497(7) Uani 1.000000 . . .
H60 H -0.1907(3) -0.17268(12) 0.4308(2) 0.0596(9) Uiso 1.000000 R . .
C61 C -0.0185(4) -0.15036(13) 0.5432(2) 0.0557(8) Uani 1.000000 . . .
H61 H -0.0393(4) -0.16568(13) 0.5791(2) 0.0668(10) Uiso 1.000000 R . .
C62 C 0.1017(4) -0.12430(13) 0.5797(2) 0.0555(8) Uani 1.000000 . . .
H62 H 0.1632(4) -0.12141(13) 0.6403(2) 0.0666(10) Uiso 1.000000 R . .
C63 C 0.1312(3) -0.10265(15) 0.5272(2) 0.0571(8) Uani 1.000000 . . .
H63 H 0.2145(3) -0.08525(15) 0.5517(2) 0.0685(10) Uiso 1.000000 R . .
C64 C 0.0403(3) -0.10600(14) 0.4385(2) 0.0518(8) Uani 1.000000 . . .
H64 H 0.0613(3) -0.09043(14) 0.4029(2) 0.0622(9) Uiso 1.000000 R . .
N5A N -0.7854(10) -0.19772(17) 0.1692(10) 0.041(2) Uani 0.56(3) D U 2
C39B C -0.9280(6) -0.1845(2) 0.1332(3) 0.0393(12) Uani 0.500000 . . 2
H39B H -0.9794(6) -0.1850(2) 0.0693(3) 0.0472(15) Uiso 0.500000 R . 2
C40A C -0.9243(11) -0.1305(4) 0.1595(10) 0.040(2) Uani 0.500000 . . 2
C41A C -0.9766(9) -0.0936(6) 0.0968(6) 0.046(2) Uani 0.500000 . . 2
H41A H -1.0209(9) -0.1024(6) 0.0382(6) 0.055(3) Uiso 0.500000 R . 2
C42A C -0.9635(13) -0.0430(6) 0.1209(8) 0.054(3) Uani 0.500000 . . 2
H42A H -0.9969(13) -0.0177(6) 0.0784(8) 0.064(4) Uiso 0.500000 R . 2
C43A C -0.9016(17) -0.0299(6) 0.2068(13) 0.054(3) Uani 0.500000 . . 2
H43A H -0.8889(17) 0.0042(6) 0.2237(13) 0.065(4) Uiso 0.500000 R . 2
C44A C -0.8602(13) -0.0669(7) 0.2654(8) 0.052(3) Uani 0.500000 . . 2
H44A H -0.8238(13) -0.0586(7) 0.3233(8) 0.062(3) Uiso 0.500000 R . 2
C45A C -0.8698(10) -0.1170(5) 0.2424(9) 0.045(2) Uani 0.500000 . . 2
H45A H -0.8380(10) -0.1421(5) 0.2852(9) 0.055(3) Uiso 0.500000 R . 2
C46A C -0.9326(9) -0.2441(4) 0.2351(7) 0.0400(19) Uani 0.500000 . . 2
H46A H -0.8379(9) -0.2388(4) 0.2760(7) 0.048(2) Uiso 0.500000 R . 2
C47A C -0.9997(11) -0.2197(4) 0.1565(7) 0.036(2) Uani 0.500000 . . 2
C48A C -1.1374(13) -0.2293(6) 0.0982(7) 0.059(4) Uani 0.500000 . . 2
H48A H -1.1870(13) -0.2123(6) 0.0446(7) 0.070(4) Uiso 0.500000 R . 2
C49A C -1.2035(17) -0.2630(8) 0.1163(12) 0.068(5) Uani 0.500000 . . 2
H49A H -1.2963(17) -0.2708(8) 0.0741(12) 0.082(6) Uiso 0.500000 R . 2
C50A C -1.1335(14) -0.2858(5) 0.1972(13) 0.057(4) Uani 0.500000 . . 2
H50A H -1.1793(14) -0.3079(5) 0.2113(13) 0.068(4) Uiso 0.500000 R . 2
C51A C -1.0001(13) -0.2759(4) 0.2550(8) 0.054(2) Uani 0.500000 . . 2
H51A H -0.9523(13) -0.2910(4) 0.3101(8) 0.065(3) Uiso 0.500000 R . 2
C37A C -0.7359(8) -0.2422(3) 0.1979(4) 0.0397(14) Uani 0.500000 . U 1
H37A H -0.8004(8) -0.2669(3) 0.1872(4) 0.0476(17) Uiso 0.500000 R . 1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ba -0.97226 9.03860 20.33610 19.29700 10.88800 2.69590 3.21600 0.27560 20.20730
167.20200 2.77309989929
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
_geom_angle_publ_flag
N2 Ba1 N1 58.50(7) . . y
N3 Ba1 N1 58.17(7) . . y
N3 Ba1 N2 116.66(6) . . y
N4 Ba1 N1 168.36(8) . . y
N4 Ba1 N2 110.35(7) . . y
N4 Ba1 N3 132.90(7) . . y
N5 Ba1 N1 126.06(13) . . y
N5 Ba1 N2 109.2(3) . . y
N5 Ba1 N3 106.3(3) . . y
N5 Ba1 N4 58.50(14) . . y
N6 Ba1 N1 120.56(7) . . y
N6 Ba1 N2 106.19(7) . . y
N6 Ba1 N3 105.38(7) . . y
N6 Ba1 N4 56.81(7) . . y
N6 Ba1 N5 113.34(12) . . y
N5A Ba1 N1 122.88(15) . . y
N5A Ba1 N2 95.0(3) . . y
N5A Ba1 N3 118.2(2) . . y
N5A Ba1 N4 58.22(11) . . y
N5A Ba1 N5 14.88(12) . . y
N5A Ba1 N6 115.02(11) . . y
C1 N1 Ba1 126.81(18) . . ?
C4 N1 Ba1 126.87(19) . . ?
C4 N1 C1 106.3(2) . . ?
C5 N2 Ba1 112.22(18) . . ?
C7 N2 Ba1 131.88(17) . . ?
C7 N2 C5 115.4(2) . . ?
C6 N3 Ba1 113.62(18) . . ?
C20 N3 Ba1 127.23(17) . . ?
C20 N3 C6 117.1(2) . . ?
C33 N4 Ba1 124.50(19) . . ?
C36 N4 Ba1 127.4(2) . . ?
C36 N4 C33 106.3(2) . . ?
C39A N5 Ba1 118.4(4) . . ?
C37A N5 Ba1 118.2(6) . . ?
C37A N5 C39A 123.3(6) . . ?
C38 N6 Ba1 113.35(19) . . ?
C52 N6 Ba1 128.44(18) . . ?
C52 N6 C38 116.4(3) . . ?
C2 C1 N1 110.9(3) . . ?
C5 C1 N1 119.2(3) . . ?
C5 C1 C2 129.8(3) . . ?
H2 C2 C1 127.04(18) . . ?
C3 C2 C1 105.9(3) . . ?
C3 C2 H2 127.04(18) . . ?
H3 C3 C2 126.78(18) . . ?
C4 C3 C2 106.4(3) . . ?
C4 C3 H3 126.78(18) . . ?
C3 C4 N1 110.4(3) . . ?
C6 C4 N1 118.4(3) . . ?
C6 C4 C3 131.1(3) . . ?
C1 C5 N2 123.2(3) . . ?
H5 C5 N2 118.42(17) . . ?
H5 C5 C1 118.42(16) . . ?
C4 C6 N3 122.1(3) . . ?
H6 C6 N3 118.93(16) . . ?
H6 C6 C4 118.93(16) . . ?
H7 C7 N2 107.78(15) . . ?
C8 C7 N2 112.8(2) . . ?
C8 C7 H7 107.78(16) . . ?
C14 C7 N2 108.9(2) . . ?
C14 C7 H7 107.78(16) . . ?
C14 C7 C8 111.7(2) . . ?
C9 C8 C7 123.7(3) . . ?
C13 C8 C7 118.1(3) . . ?
C13 C8 C9 118.2(3) . . ?
H9 C9 C8 119.9(2) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.9(2) . . ?
H10 C10 C9 119.5(2) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.5(2) . . ?
H11 C11 C10 120.3(2) . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 120.3(2) . . ?
H12 C12 C11 119.8(2) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8(2) . . ?
C12 C13 C8 120.9(3) . . ?
H13 C13 C8 119.5(2) . . ?
H13 C13 C12 119.5(2) . . ?
C15 C14 C7 119.4(3) . . ?
C19 C14 C7 121.4(3) . . ?
C19 C14 C15 119.2(3) . . ?
H15 C15 C14 119.90(19) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9(2) . . ?
H16 C16 C15 120.0(2) . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0(2) . . ?
H17 C17 C16 120.2(2) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2(2) . . ?
H18 C18 C17 119.5(2) . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.5(2) . . ?
C18 C19 C14 119.8(3) . . ?
H19 C19 C14 120.1(2) . . ?
H19 C19 C18 120.1(2) . . ?
H20 C20 N3 108.06(14) . . ?
C21 C20 N3 112.4(2) . . ?
C21 C20 H20 108.06(15) . . ?
C27 C20 N3 108.2(2) . . ?
C27 C20 H20 108.06(15) . . ?
C27 C20 C21 112.0(2) . . ?
C22 C21 C20 122.2(3) . . ?
C26 C21 C20 119.5(3) . . ?
C26 C21 C22 118.3(3) . . ?
H22 C22 C21 119.70(19) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7(2) . . ?
H23 C23 C22 119.9(2) . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9(2) . . ?
H24 C24 C23 120.0(2) . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0(2) . . ?
H25 C25 C24 120.1(2) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1(2) . . ?
C25 C26 C21 121.1(3) . . ?
H26 C26 C21 119.44(18) . . ?
H26 C26 C25 119.4(2) . . ?
C28 C27 C20 121.4(3) . . ?
C32 C27 C20 119.9(3) . . ?
C32 C27 C28 118.7(3) . . ?
H28 C28 C27 119.8(2) . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8(2) . . ?
H29 C29 C28 119.8(2) . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.8(2) . . ?
H30 C30 C29 120.0(2) . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.0(2) . . ?
H31 C31 C30 120.0(2) . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0(2) . . ?
C31 C32 C27 120.7(3) . . ?
H32 C32 C27 119.65(17) . . ?
H32 C32 C31 119.7(2) . . ?
C34 C33 N4 110.5(3) . . ?
C37B C33 N4 120.3(4) . . ?
C37B C33 C34 127.5(4) . . ?
C37A C33 N4 113.7(4) . . ?
C37A C33 C34 134.4(4) . . ?
C37A C33 C37B 22.7(3) . . ?
H34 C34 C33 126.98(18) . . ?
C35 C34 C33 106.0(3) . . ?
C35 C34 H34 126.98(18) . . ?
H35 C35 C34 126.92(18) . . ?
C36 C35 C34 106.2(3) . . ?
C36 C35 H35 126.92(18) . . ?
C35 C36 N4 111.0(3) . . ?
C38 C36 N4 118.1(3) . . ?
C38 C36 C35 131.0(3) . . ?
H37B C37B C33 120.8(4) . . ?
N5A C37B C33 118.3(7) . . ?
N5A C37B H37B 120.8(5) . . ?
C36 C38 N6 121.1(3) . . ?
H38 C38 N6 119.46(18) . . ?
H38 C38 C36 119.46(17) . . ?
H39A C39A N5 105.2(6) . . ?
C40 C39A N5 116.4(7) . . ?
C40 C39A H39A 105.2(4) . . ?
C47 C39A N5 108.1(6) . . ?
C47 C39A H39A 105.2(7) . . ?
C47 C39A C40 115.5(7) . . ?
C41 C40 C39A 118.6(10) . . ?
C45 C40 C39A 122.7(10) . . ?
C45 C40 C41 118.7(10) . . ?
H41 C41 C40 120.0(7) . . ?
C42 C41 C40 120.1(9) . . ?
C42 C41 H41 120.0(7) . . ?
H42 C42 C41 119.7(7) . . ?
C43 C42 C41 120.6(10) . . ?
C43 C42 H42 119.7(8) . . ?
H43 C43 C42 120.0(9) . . ?
C44 C43 C42 119.9(17) . . ?
C44 C43 H43 120.0(13) . . ?
H44 C44 C43 120.3(13) . . ?
C45 C44 C43 119.4(15) . . ?
C45 C44 H44 120.3(9) . . ?
C44 C45 C40 121.1(13) . . ?
H45 C45 C40 119.5(7) . . ?
H45 C45 C44 119.5(9) . . ?
C46 C47 C39A 122.0(14) . . ?
C48 C47 C39A 121.2(17) . . ?
C48 C47 C46 116.8(10) . . ?
H46 C46 C47 118.7(7) . . ?
C51 C46 C47 122.6(9) . . ?
C51 C46 H46 118.7(9) . . ?
H51 C51 C46 121.4(9) . . ?
C50 C51 C46 117.2(13) . . ?
C50 C51 H51 121.4(13) . . ?
H50 C50 C51 118.6(13) . . ?
C49 C50 C51 122.7(16) . . ?
C49 C50 H50 118.6(12) . . ?
H49 C49 C50 120.5(12) . . ?
C48 C49 C50 119.1(15) . . ?
C48 C49 H49 120.5(13) . . ?
C49 C48 C47 121.3(12) . . ?
H48 C48 C47 119.3(10) . . ?
H48 C48 C49 119.3(13) . . ?
H52 C52 N6 108.72(16) . . ?
C53 C52 N6 106.9(2) . . ?
C53 C52 H52 108.72(16) . . ?
C59 C52 N6 111.5(3) . . ?
C59 C52 H52 108.72(16) . . ?
C59 C52 C53 112.2(3) . . ?
C54 C53 C52 120.8(3) . . ?
C58 C53 C52 120.4(3) . . ?
C58 C53 C54 118.5(3) . . ?
H54 C54 C53 119.2(2) . . ?
C55 C54 C53 121.6(4) . . ?
C55 C54 H54 119.2(3) . . ?
H55 C55 C54 120.3(3) . . ?
C56 C55 C54 119.4(4) . . ?
C56 C55 H55 120.3(3) . . ?
H56 C56 C55 120.0(3) . . ?
C57 C56 C55 119.9(4) . . ?
C57 C56 H56 120.0(3) . . ?
H57 C57 C56 119.3(3) . . ?
C58 C57 C56 121.4(4) . . ?
C58 C57 H57 119.3(3) . . ?
C57 C58 C53 119.0(4) . . ?
H58 C58 C53 120.5(2) . . ?
H58 C58 C57 120.5(3) . . ?
C60 C59 C52 122.6(3) . . ?
C64 C59 C52 118.9(3) . . ?
C64 C59 C60 118.5(3) . . ?
H60 C60 C59 119.8(2) . . ?
C61 C60 C59 120.4(3) . . ?
C61 C60 H60 119.8(2) . . ?
H61 C61 C60 119.6(2) . . ?
C62 C61 C60 120.8(3) . . ?
C62 C61 H61 119.6(2) . . ?
H62 C62 C61 120.4(2) . . ?
C63 C62 C61 119.1(3) . . ?
C63 C62 H62 120.4(2) . . ?
H63 C63 C62 119.7(2) . . ?
C64 C63 C62 120.5(3) . . ?
C64 C63 H63 119.7(2) . . ?
C63 C64 C59 120.7(3) . . ?
H64 C64 C59 119.64(19) . . ?
H64 C64 C63 119.6(2) . . ?
C37B N5A Ba1 118.1(5) . . ?
C39B N5A Ba1 122.4(3) . . ?
C39B N5A C37B 118.4(7) . . ?
H39B C39B N5A 107.1(6) . . ?
C40A C39B N5A 105.7(6) . . ?
C40A C39B H39B 107.1(6) . . ?
C47A C39B N5A 115.2(6) . . ?
C47A C39B H39B 107.1(4) . . ?
C47A C39B C40A 114.1(7) . . ?
C41A C40A C39B 118.6(13) . . ?
C45A C40A C39B 122.4(11) . . ?
C45A C40A C41A 119.0(11) . . ?
H41A C41A C40A 120.2(9) . . ?
C42A C41A C40A 119.5(9) . . ?
C42A C41A H41A 120.2(7) . . ?
H42A C42A C41A 119.7(7) . . ?
C43A C42A C41A 120.5(10) . . ?
C43A C42A H42A 119.7(9) . . ?
H43A C43A C42A 120.8(9) . . ?
C44A C43A C42A 118.4(14) . . ?
C44A C43A H43A 120.8(11) . . ?
H44A C44A C43A 119.4(11) . . ?
C45A C44A C43A 121.3(14) . . ?
C45A C44A H44A 119.4(8) . . ?
C44A C45A C40A 121.1(12) . . ?
H45A C45A C40A 119.5(7) . . ?
H45A C45A C44A 119.5(8) . . ?
C47A C46A H46A 119.3(6) . . ?
C51A C46A H46A 119.3(8) . . ?
C51A C46A C47A 121.5(11) . . ?
C46A C47A C39B 122.5(9) . . ?
C48A C47A C39B 120.3(11) . . ?
C48A C47A C46A 117.2(10) . . ?
H48A C48A C47A 119.3(8) . . ?
C49A C48A C47A 121.4(12) . . ?
C49A C48A H48A 119.3(9) . . ?
H49A C49A C48A 120.1(9) . . ?
C50A C49A C48A 119.7(13) . . ?
C50A C49A H49A 120.1(9) . . ?
H50A C50A C49A 120.4(9) . . ?
C51A C50A C49A 119.2(13) . . ?
C51A C50A H50A 120.4(10) . . ?
C50A C51A C46A 120.9(14) . . ?
H51A C51A C46A 119.6(8) . . ?
H51A C51A C50A 119.6(10) . . ?
C33 C37A N5 120.5(7) . . ?
H37A C37A N5 119.8(5) . . ?
H37A C37A C33 119.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 N1 2.641(2) . y
Ba1 N2 3.057(2) . y
Ba1 N3 3.017(2) . y
Ba1 N4 2.664(2) . y
Ba1 N5 2.837(6) . y
Ba1 N6 3.057(2) . y
Ba1 N5A 2.923(6) . y
N1 C1 1.350(4) . ?
N1 C4 1.357(4) . ?
N2 C5 1.285(4) . ?
N2 C7 1.478(3) . ?
N3 C6 1.285(4) . ?
N3 C20 1.475(3) . ?
N4 C33 1.360(4) . ?
N4 C36 1.340(4) . ?
N5 C39A 1.468(10) . ?
N5 C37A 1.299(11) . ?
N6 C38 1.286(4) . ?
N6 C52 1.470(4) . ?
C1 C2 1.411(4) . ?
C1 C5 1.443(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(4) . ?
C4 C6 1.432(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.523(4) . ?
C7 C14 1.527(4) . ?
C8 C9 1.364(5) . ?
C8 C13 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.361(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(4) . ?
C14 C19 1.387(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(5) . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.526(4) . ?
C20 C27 1.518(4) . ?
C21 C22 1.386(4) . ?
C21 C26 1.390(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C27 C32 1.393(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.372(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(4) . ?
C33 C37B 1.421(9) . ?
C33 C37A 1.477(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(4) . ?
C36 C38 1.446(4) . ?
C37B H37B 0.9500 . ?
C37B N5A 1.298(9) . ?
C38 H38 0.9500 . ?
C39A H39A 1.0000 . ?
C39A C40 1.527(13) . ?
C39A C47 1.501(12) . ?
C40 C41 1.373(14) . ?
C40 C45 1.386(16) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.35(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.374(13) . ?
C45 H45 0.9500 . ?
C47 C46 1.390(13) . ?
C47 C48 1.355(13) . ?
C46 H46 0.9500 . ?
C46 C51 1.387(13) . ?
C51 H51 0.9500 . ?
C51 C50 1.366(15) . ?
C50 H50 0.9500 . ?
C50 C49 1.32(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.41(2) . ?
C48 H48 0.9500 . ?
C52 H52 1.0000 . ?
C52 C53 1.520(4) . ?
C52 C59 1.527(4) . ?
C53 C54 1.386(5) . ?
C53 C58 1.380(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.363(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.359(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.403(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.391(4) . ?
C59 C64 1.384(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.381(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.373(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(5) . ?
C64 H64 0.9500 . ?
N5A C39B 1.481(9) . ?
C39B H39B 1.0000 . ?
C39B C40A 1.525(13) . ?
C39B C47A 1.510(13) . ?
C40A C41A 1.391(12) . ?
C40A C45A 1.365(11) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.409(14) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.40(2) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.36(3) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.395(13) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C46A C47A 1.389(13) . ?
C46A C51A 1.377(12) . ?
C47A C48A 1.389(14) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.377(18) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.40(3) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.350(15) . ?
C51A H51A 0.9500 . ?
C37A H37A 0.9500 . ?
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
_geom_torsion_publ_flag
Ba1 N1 C1 C2 -179.5(3) . . . . ?
Ba1 N1 C1 C5 3.5(2) . . . . ?
Ba1 N1 C4 C3 -180.0(3) . . . . ?
Ba1 N1 C4 C6 -2.2(2) . . . . ?
Ba1 N2 C5 C1 1.4(2) . . . . ?
Ba1 N2 C7 C8 -75.6(2) . . . . ?
Ba1 N2 C7 C14 48.9(2) . . . . ?
Ba1 N3 C6 C4 -10.3(2) . . . . ?
Ba1 N3 C20 C21 102.3(2) . . . . ?
Ba1 N3 C20 C27 -21.8(2) . . . . ?
Ba1 N4 C33 C34 167.2(2) . . . . ?
Ba1 N4 C33 C37B 0.6(4) . . . . ?
Ba1 N4 C33 C37A -23.8(3) . . . . ?
Ba1 N4 C36 C35 -166.1(3) . . . . ?
Ba1 N4 C36 C38 13.9(3) . . . . ?
Ba1 N5 C39A C40 157.9(7) . . . . ?
Ba1 N5 C39A C47 26.0(11) . . . . ?
Ba1 N5 C37A C33 8.5(11) . . . . ?
Ba1 N6 C38 C36 -15.5(2) . . . . ?
Ba1 N6 C52 C53 -28.1(2) . . . . ?
Ba1 N6 C52 C59 94.8(2) . . . . ?
Ba1 N5A C37B C33 8.2(10) . . . . ?
Ba1 N5A C39B C40A -17.6(10) . . . . ?
Ba1 N5A C39B C47A -144.5(6) . . . . ?
N1 C1 C2 C3 -1.2(3) . . . . ?
N1 C1 C5 N2 -3.1(3) . . . . ?
N1 C4 C3 C2 -0.1(3) . . . . ?
N1 C4 C6 N3 9.2(3) . . . . ?
N2 C5 C1 C2 -179.5(3) . . . . ?
N2 C7 C8 C9 5.0(4) . . . . ?
N2 C7 C8 C13 -174.1(3) . . . . ?
N2 C7 C14 C15 98.0(3) . . . . ?
N2 C7 C14 C19 -81.4(3) . . . . ?
N3 C6 C4 C3 -173.6(3) . . . . ?
N3 C20 C21 C22 19.3(3) . . . . ?
N3 C20 C21 C26 -164.2(2) . . . . ?
N3 C20 C27 C28 -121.6(2) . . . . ?
N3 C20 C27 C32 57.5(3) . . . . ?
N4 C33 C34 C35 -1.5(3) . . . . ?
N4 C33 C37B N5A -6.2(8) . . . . ?
N4 C33 C37A N5 8.5(8) . . . . ?
N4 C36 C35 C34 -0.1(3) . . . . ?
N4 C36 C38 N6 3.9(4) . . . . ?
N5 C39A C40 C41 90.4(9) . . . . ?
N5 C39A C40 C45 -90.0(11) . . . . ?
N5 C39A C47 C46 53.0(8) . . . . ?
N5 C39A C47 C48 -123.6(9) . . . . ?
N5 C37A C33 C34 173.9(8) . . . . ?
N5 C37A C33 C37B -103.7(14) . . . . ?
N6 C38 C36 C35 -176.2(3) . . . . ?
N6 C52 C53 C54 70.0(3) . . . . ?
N6 C52 C53 C58 -105.2(3) . . . . ?
N6 C52 C59 C60 1.5(3) . . . . ?
N6 C52 C59 C64 -179.0(3) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C6 -177.5(3) . . . . ?
C7 C8 C9 C10 -178.8(4) . . . . ?
C7 C8 C13 C12 178.6(3) . . . . ?
C7 C14 C15 C16 -179.6(3) . . . . ?
C7 C14 C19 C18 -179.4(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C8 C13 C12 C11 0.9(4) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C14 C19 C18 C17 -1.2(4) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C20 C21 C22 C23 177.6(3) . . . . ?
C20 C21 C26 C25 -177.4(3) . . . . ?
C20 C27 C28 C29 179.7(3) . . . . ?
C20 C27 C32 C31 -177.5(3) . . . . ?
C21 C22 C23 C24 -1.3(4) . . . . ?
C21 C26 C25 C24 0.6(4) . . . . ?
C22 C23 C24 C25 1.1(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C27 C28 C29 C30 -1.7(4) . . . . ?
C27 C32 C31 C30 -2.9(3) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C32 1.7(4) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C33 C37B N5A C39B 176.7(7) . . . . ?
C34 C35 C36 C38 180.0(3) . . . . ?
C37B N5A C39B C40A 174.4(11) . . . . ?
C37B N5A C39B C47A 47.5(13) . . . . ?
C39A C40 C41 C42 -179.3(9) . . . . ?
C39A C40 C45 C44 -178.2(14) . . . . ?
C39A C47 C46 C51 -178.2(7) . . . . ?
C39A C47 C48 C49 179.9(10) . . . . ?
C40 C41 C42 C43 -4.9(15) . . . . ?
C40 C45 C44 C43 -0.2(18) . . . . ?
C41 C42 C43 C44 6.1(16) . . . . ?
C42 C43 C44 C45 -4(2) . . . . ?
C47 C46 C51 C50 1.8(10) . . . . ?
C47 C48 C49 C50 -5.4(13) . . . . ?
C46 C51 C50 C49 -4.2(13) . . . . ?
C51 C50 C49 C48 5.9(15) . . . . ?
C52 C53 C54 C55 -173.1(3) . . . . ?
C52 C53 C58 C57 173.2(3) . . . . ?
C52 C59 C60 C61 -179.5(3) . . . . ?
C52 C59 C64 C63 -179.7(3) . . . . ?
C53 C54 C55 C56 -0.1(4) . . . . ?
C53 C58 C57 C56 0.0(4) . . . . ?
C54 C55 C56 C57 -2.0(4) . . . . ?
C55 C56 C57 C58 2.0(5) . . . . ?
C59 C60 C61 C62 -0.6(4) . . . . ?
C59 C64 C63 C62 -0.9(4) . . . . ?
C60 C61 C62 C63 -0.5(4) . . . . ?
C61 C62 C63 C64 1.3(4) . . . . ?
N5A C39B C40A C41A 108.3(8) . . . . ?
N5A C39B C40A C45A -70.8(9) . . . . ?
N5A C39B C47A C46A 33.6(9) . . . . ?
N5A C39B C47A C48A -145.5(9) . . . . ?
C39B C40A C41A C42A -174.5(9) . . . . ?
C39B C40A C45A C44A 175.9(10) . . . . ?
C39B C47A C46A C51A 179.8(9) . . . . ?
C39B C47A C48A C49A 176.9(12) . . . . ?
C40A C41A C42A C43A -1.7(11) . . . . ?
C40A C45A C44A C43A -1.5(13) . . . . ?
C41A C42A C43A C44A -2.8(14) . . . . ?
C42A C43A C44A C45A 4.4(16) . . . . ?
C46A C47A C48A C49A -2.3(14) . . . . ?
C46A C51A C50A C49A -0.4(15) . . . . ?
C47A C48A C49A C50A 4.3(13) . . . . ?
C48A C49A C50A C51A -3(2) . . . . ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Ba1 N5 1 1
Ba1 N5A 1 1
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.8800 0.0431 0.0431
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
N5 C33 0.0010 0.0419 -0.0005
N5 C37A 0.0010 0.0444 -0.0003
C33 C37B 0.0010 0.0417 -0.0003
C33 N5A 0.0010 0.0387 0.0005
C33 C37A 0.0010 0.0451 -0.0004
C37B N5A 0.0010 0.0367 -0.0001
C37B C37A 0.0010 0.0341 -0.0012
