#------------------------------------------------------------------------------
#$Date: 2024-10-06 08:00:21 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295094 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133690.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_7133690
loop_
_publ_author_name
'Kennedy, Dominic B.'
'Evans, Matthew J.'
'Jones, Dafydd D. L.'
'Parr, Joseph M.'
'Hill, Michael S.'
'Jones, Cameron'
_publ_section_title
;
 A series of neutral alkaline earth metal hydride complexes supported by a
 bulky, unsymmetrical β-diketiminate ligand,
 [{(<sup>Dip/TCHP</sup>Nacnac)M(μ-H)}₂] (M = Mg, Ca, Sr
 or Ba).
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10894
_journal_page_last               10897
_journal_paper_doi               10.1039/d4cc04286g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C100 H138 Ba2 N4'
_chemical_formula_weight         1670.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-21 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                105.02(3)
_cell_angle_beta                 113.64(3)
_cell_angle_gamma                102.69(3)
_cell_formula_units_Z            1
_cell_length_a                   12.440(3)
_cell_length_b                   14.610(3)
_cell_length_c                   14.740(3)
_cell_measurement_reflns_used    8895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.550
_cell_volume                     2206.1(13)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  MX2
_diffrn_measurement_method       'Dectris Eiger 16M'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54985
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.550
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       plate
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.003
_exptl_transmission_factor_max   'Value not reported by XDS'
_exptl_transmission_factor_min   'Value not reported by XDS'
_refine_diff_density_max         3.007
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8895
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0648
_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)+(0.0990P)²+3.3662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8584
_reflns_number_total             8895
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04286g2.cif
_cod_data_source_block           cj1696
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133684--7133690.cif.
;
_cod_original_cell_volume        2206.3(10)
_cod_database_code               7133690
_shelx_shelxl_version_number     2018/3
_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   'Value not reported by XDS'
_shelx_estimated_absorpt_t_max   'Value not reported by XDS'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ba1 Ba 0.35398(3) 0.38706(2) 0.88982(2) 0.06195(13) Uani 1 1 d . . . . .
N2 N 0.4696(3) 0.3989(2) 0.7671(3) 0.0462(7) Uani 1 1 d . . . . .
N1 N 0.2342(3) 0.2377(2) 0.6979(3) 0.0470(7) Uani 1 1 d . . . . .
C2 C 0.1455(4) 0.1083(3) 0.7519(3) 0.0499(9) Uani 1 1 d . . . . .
C3 C 0.0554(4) 0.0670(3) 0.7778(4) 0.0530(9) Uani 1 1 d . . . . .
H3 H 0.063433 0.015756 0.805939 0.064 Uiso 1 1 calc R U . . .
C30 C 0.5780(4) 0.4895(3) 0.8370(3) 0.0476(8) Uani 1 1 d . . . . .
C28 C 0.4487(4) 0.3437(3) 0.6708(3) 0.0500(9) Uani 1 1 d . . . . .
C4 C -0.0460(4) 0.0980(3) 0.7638(3) 0.0503(9) Uani 1 1 d D . . . .
C32 C 0.7965(4) 0.5776(4) 0.9764(3) 0.0548(10) Uani 1 1 d . . . . .
H32 H 0.875665 0.576032 1.021198 0.066 Uiso 1 1 calc R U . . .
C6 C 0.0314(4) 0.2162(3) 0.6944(3) 0.0482(8) Uani 1 1 d D . . . .
C33 C 0.7831(4) 0.6699(3) 0.9852(4) 0.0569(10) Uani 1 1 d . . . . .
H33 H 0.852915 0.731326 1.034837 0.068 Uiso 1 1 calc R U . . .
C25 C 0.1391(4) 0.1107(3) 0.5143(4) 0.0583(11) Uani 1 1 d . . . . .
H25A H 0.159804 0.050889 0.520646 0.087 Uiso 1 1 calc R U . . .
H25B H 0.133583 0.116413 0.447907 0.087 Uiso 1 1 calc R U . . .
H25C H 0.057992 0.103438 0.512531 0.087 Uiso 1 1 calc R U . . .
C26 C 0.2413(4) 0.2058(3) 0.6102(3) 0.0460(8) Uani 1 1 d . . . . .
C5 C -0.0552(4) 0.1735(3) 0.7220(3) 0.0528(9) Uani 1 1 d . . . . .
H5 H -0.123486 0.196105 0.712379 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6958(4) 0.4855(3) 0.9025(3) 0.0531(9) Uani 1 1 d . . . . .
C7 C 0.2550(4) 0.0710(4) 0.7656(4) 0.0566(10) Uani 1 1 d . . . . .
H7 H 0.284024 0.087992 0.715684 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5404(5) 0.3722(4) 0.6300(4) 0.0639(11) Uani 1 1 d . . . . .
H29A H 0.598272 0.442938 0.674505 0.096 Uiso 1 1 calc R U . . .
H29B H 0.493398 0.364841 0.555272 0.096 Uiso 1 1 calc R U . . .
H29C H 0.588577 0.327186 0.633779 0.096 Uiso 1 1 calc R U . . .
C1 C 0.1354(4) 0.1843(3) 0.7104(3) 0.0456(8) Uani 1 1 d . . . . .
C35 C 0.5626(4) 0.5838(3) 0.8475(4) 0.0604(11) Uani 1 1 d . . . . .
C34 C 0.6671(4) 0.6734(3) 0.9214(4) 0.0595(11) Uani 1 1 d . . . . .
H34 H 0.658634 0.737502 0.927911 0.071 Uiso 1 1 calc R U . . .
C27 C 0.3412(4) 0.2551(3) 0.5969(3) 0.0514(9) Uani 1 1 d . . . . .
H27 H 0.335564 0.224698 0.529035 0.062 Uiso 1 1 calc R U . . .
C39 C 0.4397(5) 0.5893(4) 0.7708(4) 0.0671(13) Uani 1 1 d . . . . .
H39 H 0.368898 0.528426 0.754550 0.081 Uiso 1 1 calc R U . . .
C8 C 0.3675(5) 0.1264(4) 0.8775(5) 0.0719(14) Uani 1 1 d . . . . .
H8A H 0.341474 0.115225 0.930228 0.086 Uiso 1 1 calc R U . . .
H8B H 0.395956 0.200334 0.893839 0.086 Uiso 1 1 calc R U . . .
C36 C 0.7190(5) 0.3863(4) 0.8902(4) 0.0691(13) Uani 1 1 d . . . . .
H36 H 0.637325 0.328901 0.836282 0.083 Uiso 1 1 calc R U . . .
C41 C 0.4157(6) 0.6836(5) 0.8181(6) 0.0811(16) Uani 1 1 d . . . . .
H41A H 0.433164 0.693857 0.891704 0.122 Uiso 1 1 calc R U . . .
H41B H 0.327561 0.674302 0.774213 0.122 Uiso 1 1 calc R U . . .
H41C H 0.471099 0.743155 0.818650 0.122 Uiso 1 1 calc R U . . .
C10 C 0.4366(5) -0.0229(4) 0.8551(5) 0.0720(13) Uani 1 1 d . . . . .
H10A H 0.508180 -0.043793 0.858597 0.086 Uiso 1 1 calc R U . . .
H10B H 0.411600 -0.043415 0.904864 0.086 Uiso 1 1 calc R U . . .
C9 C 0.4775(5) 0.0909(5) 0.8900(6) 0.0819(17) Uani 1 1 d . . . . .
H9A H 0.513114 0.112251 0.846330 0.098 Uiso 1 1 calc R U . . .
H9B H 0.544567 0.123718 0.966168 0.098 Uiso 1 1 calc R U . . .
C11 C 0.3286(6) -0.0755(5) 0.7436(5) 0.0778(15) Uani 1 1 d . . . . .
H11A H 0.301703 -0.149995 0.723797 0.093 Uiso 1 1 calc R U . . .
H11B H 0.356021 -0.059688 0.693093 0.093 Uiso 1 1 calc R U . . .
C51 C 0.8180(6) 0.6449(5) 0.7521(5) 0.0755(14) Uani 1 1 d . . . . .
H51 H 0.762127 0.615254 0.774387 0.091 Uiso 1 1 calc R U . . .
C12 C 0.2176(5) -0.0426(4) 0.7330(5) 0.0783(16) Uani 1 1 d . . . . .
H12A H 0.148649 -0.077226 0.657626 0.094 Uiso 1 1 calc R U . . .
H12B H 0.185632 -0.063507 0.778990 0.094 Uiso 1 1 calc R U . . .
C55 C 0.8527(9) 0.6830(6) 0.6182(6) 0.097(2) Uani 1 1 d . U . . .
H55 H 0.821461 0.680588 0.546989 0.117 Uiso 1 1 calc R U . . .
C54 C 0.9742(9) 0.7281(6) 0.6865(7) 0.104(2) Uani 1 1 d . U . . .
H54 H 1.029285 0.756283 0.662804 0.125 Uiso 1 1 calc R U . . .
C56 C 0.7719(8) 0.6402(6) 0.6484(6) 0.095(2) Uani 1 1 d . . . . .
H56 H 0.684283 0.607204 0.598645 0.114 Uiso 1 1 calc R U . . .
C40 C 0.4371(7) 0.5831(5) 0.6652(5) 0.0857(17) Uani 1 1 d . . . . .
H40A H 0.510330 0.638304 0.679368 0.129 Uiso 1 1 calc R U . . .
H40B H 0.359585 0.589753 0.618027 0.129 Uiso 1 1 calc R U . . .
H40C H 0.439730 0.517407 0.630150 0.129 Uiso 1 1 calc R U . . .
C38 C 0.7687(7) 0.3696(5) 0.9951(6) 0.0918(19) Uani 1 1 d . . . . .
H38A H 0.708087 0.369345 1.021753 0.138 Uiso 1 1 calc R U . . .
H38B H 0.849648 0.424535 1.048535 0.138 Uiso 1 1 calc R U . . .
H38C H 0.780282 0.304101 0.982295 0.138 Uiso 1 1 calc R U . . .
C52 C 0.9443(6) 0.6921(5) 0.8231(5) 0.0797(15) Uani 1 1 d . . . . .
H52 H 0.976232 0.694462 0.894356 0.096 Uiso 1 1 calc R U . . .
C49 C 0.4748(7) 0.0636(6) 0.5674(6) 0.0873(18) Uani 1 1 d . . . . .
H49 H 0.456283 0.108400 0.613376 0.105 Uiso 1 1 calc R U . . .
C53 C 1.0240(8) 0.7357(6) 0.7918(8) 0.107(2) Uani 1 1 d . . . . .
H53 H 1.111631 0.770379 0.840790 0.128 Uiso 1 1 calc R U . . .
C50 C 0.5830(7) 0.0957(6) 0.5663(7) 0.102(2) Uani 1 1 d . . . . .
H50 H 0.643132 0.162247 0.613574 0.122 Uiso 1 1 calc R U . . .
C48 C 0.3923(7) -0.0316(6) 0.5042(7) 0.099(2) Uani 1 1 d . . . . .
H48 H 0.316950 -0.055203 0.507454 0.119 Uiso 1 1 calc R U . . .
C37 C 0.8137(7) 0.3843(6) 0.8476(7) 0.102(2) Uani 1 1 d . . . . .
H37A H 0.892507 0.442927 0.896967 0.153 Uiso 1 1 calc R U . . .
H37B H 0.778098 0.387314 0.776353 0.153 Uiso 1 1 calc R U . . .
H37C H 0.830757 0.321248 0.842371 0.153 Uiso 1 1 calc R U . . .
C20 C -0.1413(17) 0.2557(14) 0.5644(19) 0.064(5) Uani 0.29(2) 1 d D U P A 1
H20A H -0.176854 0.267255 0.613698 0.077 Uiso 0.29(2) 1 calc R U P A 1
H20B H -0.184314 0.183358 0.514031 0.077 Uiso 0.29(2) 1 calc R U P A 1
C19 C 0.0002(19) 0.2800(14) 0.6285(17) 0.058(6) Uani 0.29(2) 1 d D U P A 1
H19 H 0.034700 0.268460 0.577628 0.069 Uiso 0.29(2) 1 calc R U P A 1
C24 C 0.0677(18) 0.3919(14) 0.7081(17) 0.057(5) Uani 0.29(2) 1 d D U P A 1
H24A H 0.159110 0.406776 0.749778 0.068 Uiso 0.29(2) 1 calc R U P A 1
H24B H 0.034427 0.404417 0.759018 0.068 Uiso 0.29(2) 1 calc R U P A 1
C23 C 0.0461(18) 0.4618(17) 0.646(2) 0.070(5) Uani 0.29(2) 1 d D U P A 1
H23A H 0.087708 0.533865 0.696561 0.084 Uiso 0.29(2) 1 calc R U P A 1
H23B H 0.083613 0.451945 0.597594 0.084 Uiso 0.29(2) 1 calc R U P A 1
C22 C -0.096(2) 0.4370(16) 0.579(3) 0.071(10) Uani 0.29(2) 1 d D U P A 1
H22A H -0.132046 0.451046 0.627082 0.085 Uiso 0.29(2) 1 calc R U P A 1
H22B H -0.109121 0.480994 0.537355 0.085 Uiso 0.29(2) 1 calc R U P A 1
C21 C -0.162(3) 0.3251(16) 0.5013(17) 0.078(7) Uani 0.29(2) 1 d D U P A 1
H21A H -0.128699 0.311819 0.450580 0.093 Uiso 0.29(2) 1 calc R U P A 1
H21B H -0.253603 0.310005 0.459084 0.093 Uiso 0.29(2) 1 calc R U P A 1
C47 C -0.0988(13) 0.2622(6) 0.5430(6) 0.072(3) Uani 0.71(2) 1 d D U P A 2
H47A H -0.172658 0.239483 0.553257 0.086 Uiso 0.71(2) 1 calc R U P A 2
H47B H -0.100133 0.202516 0.491394 0.086 Uiso 0.71(2) 1 calc R U P A 2
C43 C 0.0299(13) 0.3969(7) 0.7230(7) 0.070(3) Uani 0.71(2) 1 d D U P A 2
H43A H 0.111230 0.424430 0.790385 0.084 Uiso 0.71(2) 1 calc R U P A 2
H43B H -0.038342 0.382138 0.741718 0.084 Uiso 0.71(2) 1 calc R U P A 2
C44 C 0.0210(12) 0.4782(6) 0.6760(8) 0.081(3) Uani 0.71(2) 1 d D U P A 2
H44A H 0.025748 0.539499 0.728226 0.098 Uiso 0.71(2) 1 calc R U P A 2
H44B H 0.092966 0.497903 0.662685 0.098 Uiso 0.71(2) 1 calc R U P A 2
C45 C -0.1016(13) 0.4390(8) 0.5717(10) 0.077(4) Uani 0.71(2) 1 d D U P A 2
H45A H -0.173696 0.425023 0.585739 0.093 Uiso 0.71(2) 1 calc R U P A 2
H45B H -0.103987 0.491097 0.540072 0.093 Uiso 0.71(2) 1 calc R U P A 2
C46 C -0.1114(15) 0.3430(8) 0.4946(8) 0.080(3) Uani 0.71(2) 1 d D U P A 2
H46A H -0.044350 0.359155 0.474826 0.096 Uiso 0.71(2) 1 calc R U P A 2
H46B H -0.193802 0.315189 0.428186 0.096 Uiso 0.71(2) 1 calc R U P A 2
C42 C 0.0203(10) 0.2994(7) 0.6497(8) 0.052(2) Uani 0.71(2) 1 d D . P A 2
H42 H 0.092436 0.316828 0.635001 0.062 Uiso 0.71(2) 1 calc R U P A 2
C13 C -0.1453(4) 0.0527(3) 0.7915(4) 0.0577(10) Uani 1 1 d D U . . .
H13 H -0.208219 0.086416 0.772008 0.069 Uiso 1 1 calc R U . . .
C14 C -0.0908(5) 0.0787(5) 0.9108(4) 0.0806(16) Uani 1 1 d D U . . .
H14A H -0.054286 0.153586 0.949531 0.097 Uiso 1 1 calc R U . . .
H14B H -0.022047 0.052227 0.935353 0.097 Uiso 1 1 calc R U . . .
C15 C -0.1916(6) 0.0330(6) 0.9382(5) 0.0913(19) Uani 1 1 d D U . . .
H15A H -0.151372 0.045644 1.015651 0.110 Uiso 1 1 calc R U . . .
H15B H -0.253849 0.066825 0.923560 0.110 Uiso 1 1 calc R U . . .
C16 C -0.2579(6) -0.0796(5) 0.8731(7) 0.101(2) Uani 1 1 d D U . . .
H16A H -0.324850 -0.106218 0.889960 0.121 Uiso 1 1 calc R U . . .
H16B H -0.196966 -0.113935 0.893425 0.121 Uiso 1 1 calc R U . . .
C17 C -0.3163(7) -0.1044(5) 0.7532(7) 0.106(2) Uani 1 1 d D U . . .
H17A H -0.383678 -0.076209 0.731156 0.127 Uiso 1 1 calc R U . . .
H17B H -0.354813 -0.179151 0.713434 0.127 Uiso 1 1 calc R U . . .
C18 C -0.2167(7) -0.0596(4) 0.7247(7) 0.094(2) Uani 1 1 d D U . . .
H18A H -0.156618 -0.095595 0.736289 0.113 Uiso 1 1 calc R U . . .
H18B H -0.258271 -0.070639 0.647646 0.113 Uiso 1 1 calc R U . . .
H H 0.567(8) 0.428(6) 1.029(7) 0.113 Uiso 1 1 d . 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'
Ba Ba -0.3244 2.2819 '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'
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
N1 Ba1 N2 65.53(10) . . ?
N1 Ba1 C33 106.59(11) . 2_667 ?
N2 Ba1 C33 169.04(11) . 2_667 ?
N1 Ba1 C1 26.62(11) . . ?
N2 Ba1 C1 92.13(10) . . ?
C33 Ba1 C1 80.13(11) 2_667 . ?
N1 Ba1 C34 115.65(11) . 2_667 ?
N2 Ba1 C34 149.66(12) . 2_667 ?
C33 Ba1 C34 25.33(13) 2_667 2_667 ?
C1 Ba1 C34 92.50(11) . 2_667 ?
N1 Ba1 C32 118.58(11) . 2_667 ?
N2 Ba1 C32 165.50(12) . 2_667 ?
C33 Ba1 C32 24.87(13) 2_667 2_667 ?
C1 Ba1 C32 92.99(11) . 2_667 ?
C34 Ba1 C32 43.52(13) 2_667 2_667 ?
N1 Ba1 C30 90.23(11) . . ?
N2 Ba1 C30 24.70(9) . . ?
C33 Ba1 C30 161.37(11) 2_667 . ?
C1 Ba1 C30 116.83(11) . . ?
C34 Ba1 C30 138.54(11) 2_667 . ?
C32 Ba1 C30 147.57(11) 2_667 . ?
N1 Ba1 Ba1 149.97(8) . 2_667 ?
N2 Ba1 Ba1 85.01(7) . 2_667 ?
C33 Ba1 Ba1 101.72(8) 2_667 2_667 ?
C1 Ba1 Ba1 172.64(8) . 2_667 ?
C34 Ba1 Ba1 86.62(8) 2_667 2_667 ?
C32 Ba1 Ba1 91.41(8) 2_667 2_667 ?
C30 Ba1 Ba1 60.46(7) . 2_667 ?
N1 Ba1 H 126(2) . . ?
N2 Ba1 H 82.7(19) . . ?
C33 Ba1 H 97.1(19) 2_667 . ?
C1 Ba1 H 134(2) . . ?
C34 Ba1 H 72.7(19) 2_667 . ?
C32 Ba1 H 103.2(19) 2_667 . ?
C30 Ba1 H 66(2) . . ?
Ba1 Ba1 H 39(2) 2_667 . ?
C28 N2 C30 121.7(4) . . ?
C28 N2 Ba1 136.6(3) . . ?
C30 N2 Ba1 101.7(2) . . ?
C26 N1 C1 122.2(3) . . ?
C26 N1 Ba1 141.4(3) . . ?
C1 N1 Ba1 96.4(2) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 C7 121.2(4) . . ?
C1 C2 C7 119.1(4) . . ?
C2 C3 C4 122.2(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C35 C30 C31 120.5(4) . . ?
C35 C30 N2 118.1(4) . . ?
C31 C30 N2 121.1(4) . . ?
C35 C30 Ba1 97.4(3) . . ?
C31 C30 Ba1 112.2(3) . . ?
N2 C30 Ba1 53.6(2) . . ?
N2 C28 C27 124.1(4) . . ?
N2 C28 C29 121.9(4) . . ?
C27 C28 C29 114.0(4) . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 C13 122.5(4) . . ?
C5 C4 C13 120.1(4) . . ?
C33 C32 C31 121.4(4) . . ?
C33 C32 Ba1 72.2(3) . 2_667 ?
C31 C32 Ba1 88.7(3) . 2_667 ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
Ba1 C32 H32 109.6 2_667 . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C19 118.7(10) . . ?
C1 C6 C19 120.9(10) . . ?
C5 C6 C42 121.6(5) . . ?
C1 C6 C42 119.1(5) . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 Ba1 82.9(3) . 2_667 ?
C34 C33 Ba1 81.6(3) . 2_667 ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
Ba1 C33 H33 105.6 2_667 . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 123.5(3) . . ?
N1 C26 C25 120.8(4) . . ?
C27 C26 C25 115.7(4) . . ?
C6 C5 C4 122.4(4) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C32 C31 C30 118.4(4) . . ?
C32 C31 C36 119.0(4) . . ?
C30 C31 C36 122.4(4) . . ?
C12 C7 C8 110.7(4) . . ?
C12 C7 C2 113.8(4) . . ?
C8 C7 C2 112.8(4) . . ?
C12 C7 H7 106.3 . . ?
C8 C7 H7 106.3 . . ?
C2 C7 H7 106.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C1 N1 120.8(4) . . ?
C2 C1 C6 118.9(4) . . ?
N1 C1 C6 119.8(4) . . ?
C2 C1 Ba1 106.6(2) . . ?
N1 C1 Ba1 57.02(18) . . ?
C6 C1 Ba1 99.2(2) . . ?
C34 C35 C30 118.6(4) . . ?
C34 C35 C39 120.2(4) . . ?
C30 C35 C39 120.8(4) . . ?
C33 C34 C35 121.1(4) . . ?
C33 C34 Ba1 73.1(3) . 2_667 ?
C35 C34 Ba1 87.8(3) . 2_667 ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
Ba1 C34 H34 109.5 2_667 . ?
C26 C27 C28 128.8(4) . . ?
C26 C27 H27 115.6 . . ?
C28 C27 H27 115.6 . . ?
C41 C39 C40 110.2(5) . . ?
C41 C39 C35 113.5(4) . . ?
C40 C39 C35 110.3(5) . . ?
C41 C39 H39 107.5 . . ?
C40 C39 H39 107.5 . . ?
C35 C39 H39 107.5 . . ?
C7 C8 C9 112.6(5) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C31 C36 C38 112.9(5) . . ?
C31 C36 C37 109.8(5) . . ?
C38 C36 C37 109.1(5) . . ?
C31 C36 H36 108.3 . . ?
C38 C36 H36 108.3 . . ?
C37 C36 H36 108.3 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C11 C10 C9 111.1(5) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C9 C8 111.5(5) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C10 C11 C12 111.4(5) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C52 C51 C56 120.0(7) . . ?
C52 C51 H51 120.0 . . ?
C56 C51 H51 120.0 . . ?
C7 C12 C11 111.3(5) . . ?
C7 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C54 C55 C56 120.7(7) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C54 C53 121.8(7) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C55 C56 C51 119.2(8) . . ?
C55 C56 H56 120.4 . . ?
C51 C56 H56 120.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C53 C52 C51 120.0(7) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C50 C49 C48 120.2(7) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C52 C53 C54 118.2(8) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 H53 120.9 . . ?
C49 C50 C48 119.9(7) . 2_656 ?
C49 C50 H50 120.1 . . ?
C48 C50 H50 120.1 2_656 . ?
C49 C48 C50 119.8(7) . 2_656 ?
C49 C48 H48 120.1 . . ?
C50 C48 H48 120.1 2_656 . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C19 C20 C21 108.7(13) . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C6 C19 C20 113.1(14) . . ?
C6 C19 C24 106.6(13) . . ?
C20 C19 C24 110.3(14) . . ?
C6 C19 H19 108.9 . . ?
C20 C19 H19 108.9 . . ?
C24 C19 H19 108.9 . . ?
C19 C24 C23 109.4(12) . . ?
C19 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C19 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C22 C23 C24 109.9(14) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C21 C22 C23 110.4(15) . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C22 C21 C20 110.2(15) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C42 C47 C46 113.7(7) . . ?
C42 C47 H47A 108.8 . . ?
C46 C47 H47A 108.8 . . ?
C42 C47 H47B 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C42 C43 C44 114.2(7) . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C45 C44 C43 110.7(8) . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 109.4(9) . . ?
C46 C45 H45A 109.8 . . ?
C44 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
C45 C46 C47 111.9(8) . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C43 C42 C47 108.6(7) . . ?
C43 C42 C6 116.1(7) . . ?
C47 C42 C6 112.3(6) . . ?
C43 C42 H42 106.4 . . ?
C47 C42 H42 106.4 . . ?
C6 C42 H42 106.4 . . ?
C18 C13 C14 113.3(5) . . ?
C18 C13 C4 112.2(4) . . ?
C14 C13 C4 111.8(4) . . ?
C18 C13 H13 106.3 . . ?
C14 C13 H13 106.3 . . ?
C4 C13 H13 106.3 . . ?
C13 C14 C15 111.5(5) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 111.0(5) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 112.0(5) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 110.8(6) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C13 C18 C17 111.8(5) . . ?
C13 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
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 2.642(4) . ?
Ba1 N2 2.741(4) . ?
Ba1 C33 3.112(5) 2_667 ?
Ba1 C1 3.130(4) . ?
Ba1 C34 3.218(5) 2_667 ?
Ba1 C32 3.244(5) 2_667 ?
Ba1 C30 3.336(4) . ?
Ba1 Ba1 3.789(3) 2_667 ?
Ba1 H 2.43(8) . ?
N2 C28 1.324(6) . ?
N2 C30 1.424(5) . ?
N1 C26 1.301(5) . ?
N1 C1 1.411(5) . ?
C2 C3 1.390(6) . ?
C2 C1 1.405(6) . ?
C2 C7 1.535(6) . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C30 C35 1.410(6) . ?
C30 C31 1.419(6) . ?
C28 C27 1.411(6) . ?
C28 C29 1.518(6) . ?
C4 C5 1.399(6) . ?
C4 C13 1.522(5) . ?
C32 C33 1.375(7) . ?
C32 C31 1.404(6) . ?
C32 H32 0.9500 . ?
C6 C5 1.380(6) . ?
C6 C1 1.422(6) . ?
C6 C19 1.513(10) . ?
C6 C42 1.532(6) . ?
C33 C34 1.392(7) . ?
C33 H33 0.9500 . ?
C25 C26 1.520(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.406(6) . ?
C5 H5 0.9500 . ?
C31 C36 1.519(7) . ?
C7 C12 1.507(7) . ?
C7 C8 1.515(7) . ?
C7 H7 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C35 C34 1.403(6) . ?
C35 C39 1.529(7) . ?
C34 H34 0.9500 . ?
C27 H27 0.9500 . ?
C39 C41 1.522(8) . ?
C39 C40 1.523(9) . ?
C39 H39 1.0000 . ?
C8 C9 1.528(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C36 C38 1.526(9) . ?
C36 C37 1.544(10) . ?
C36 H36 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C10 C11 1.490(8) . ?
C10 C9 1.503(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.524(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C51 C52 1.367(9) . ?
C51 C56 1.377(9) . ?
C51 H51 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C55 C54 1.315(12) . ?
C55 C56 1.352(12) . ?
C55 H55 0.9500 . ?
C54 C53 1.384(13) . ?
C54 H54 0.9500 . ?
C56 H56 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C52 C53 1.359(10) . ?
C52 H52 0.9500 . ?
C49 C50 1.333(11) . ?
C49 C48 1.337(11) . ?
C49 H49 0.9500 . ?
C53 H53 0.9500 . ?
C50 C48 1.389(11) 2_656 ?
C50 H50 0.9500 . ?
C48 H48 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C20 C19 1.528(13) . ?
C20 C21 1.541(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C19 C24 1.538(12) . ?
C19 H19 1.0000 . ?
C24 C23 1.541(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 C22 1.534(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22 C21 1.530(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C47 C42 1.516(11) . ?
C47 C46 1.535(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C43 C42 1.495(13) . ?
C43 C44 1.526(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.516(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.504(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C42 H42 1.0000 . ?
C13 C18 1.508(6) . ?
C13 C14 1.510(6) . ?
C13 H13 1.0000 . ?
C14 C15 1.536(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.502(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.519(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.531(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
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
C1 C2 C3 C4 0.2(6) . . . . ?
C7 C2 C3 C4 -178.5(4) . . . . ?
C28 N2 C30 C35 103.6(5) . . . . ?
Ba1 N2 C30 C35 -77.8(4) . . . . ?
C28 N2 C30 C31 -82.7(5) . . . . ?
Ba1 N2 C30 C31 96.0(4) . . . . ?
C28 N2 C30 Ba1 -178.7(5) . . . . ?
C30 N2 C28 C27 -178.0(4) . . . . ?
Ba1 N2 C28 C27 3.9(7) . . . . ?
C30 N2 C28 C29 1.4(7) . . . . ?
Ba1 N2 C28 C29 -176.7(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C2 C3 C4 C13 179.8(4) . . . . ?
C31 C32 C33 C34 1.1(7) . . . . ?
Ba1 C32 C33 C34 -76.0(4) 2_667 . . . ?
C31 C32 C33 Ba1 77.1(4) . . . 2_667 ?
C1 N1 C26 C27 -177.4(4) . . . . ?
Ba1 N1 C26 C27 2.4(7) . . . . ?
C1 N1 C26 C25 2.6(6) . . . . ?
Ba1 N1 C26 C25 -177.6(3) . . . . ?
C1 C6 C5 C4 -1.2(6) . . . . ?
C19 C6 C5 C4 167.1(11) . . . . ?
C42 C6 C5 C4 -179.5(6) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C13 C4 C5 C6 -179.2(4) . . . . ?
C33 C32 C31 C30 -0.6(7) . . . . ?
Ba1 C32 C31 C30 67.6(4) 2_667 . . . ?
C33 C32 C31 C36 175.2(5) . . . . ?
Ba1 C32 C31 C36 -116.6(4) 2_667 . . . ?
C35 C30 C31 C32 -1.1(7) . . . . ?
N2 C30 C31 C32 -174.7(4) . . . . ?
Ba1 C30 C31 C32 -114.9(4) . . . . ?
C35 C30 C31 C36 -176.8(5) . . . . ?
N2 C30 C31 C36 9.7(7) . . . . ?
Ba1 C30 C31 C36 69.5(5) . . . . ?
C3 C2 C7 C12 40.0(6) . . . . ?
C1 C2 C7 C12 -138.7(5) . . . . ?
C3 C2 C7 C8 -87.1(5) . . . . ?
C1 C2 C7 C8 94.2(5) . . . . ?
C3 C2 C1 N1 171.0(4) . . . . ?
C7 C2 C1 N1 -10.3(6) . . . . ?
C3 C2 C1 C6 -0.9(6) . . . . ?
C7 C2 C1 C6 177.8(4) . . . . ?
C3 C2 C1 Ba1 109.9(4) . . . . ?
C7 C2 C1 Ba1 -71.4(4) . . . . ?
C26 N1 C1 C2 89.3(5) . . . . ?
Ba1 N1 C1 C2 -90.6(4) . . . . ?
C26 N1 C1 C6 -98.9(5) . . . . ?
Ba1 N1 C1 C6 81.2(3) . . . . ?
C26 N1 C1 Ba1 179.9(4) . . . . ?
C5 C6 C1 C2 1.4(6) . . . . ?
C19 C6 C1 C2 -166.7(10) . . . . ?
C42 C6 C1 C2 179.7(5) . . . . ?
C5 C6 C1 N1 -170.5(4) . . . . ?
C19 C6 C1 N1 21.4(11) . . . . ?
C42 C6 C1 N1 7.8(7) . . . . ?
C5 C6 C1 Ba1 -113.4(3) . . . . ?
C19 C6 C1 Ba1 78.5(10) . . . . ?
C42 C6 C1 Ba1 64.9(6) . . . . ?
C31 C30 C35 C34 2.2(7) . . . . ?
N2 C30 C35 C34 176.0(4) . . . . ?
Ba1 C30 C35 C34 123.5(5) . . . . ?
C31 C30 C35 C39 174.7(5) . . . . ?
N2 C30 C35 C39 -11.5(7) . . . . ?
Ba1 C30 C35 C39 -64.0(5) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
Ba1 C33 C34 C35 -76.7(5) 2_667 . . . ?
C32 C33 C34 Ba1 76.8(4) . . . 2_667 ?
C30 C35 C34 C33 -1.7(8) . . . . ?
C39 C35 C34 C33 -174.2(5) . . . . ?
C30 C35 C34 Ba1 -70.4(5) . . . 2_667 ?
C39 C35 C34 Ba1 117.0(5) . . . 2_667 ?
N1 C26 C27 C28 0.3(8) . . . . ?
C25 C26 C27 C28 -179.7(5) . . . . ?
N2 C28 C27 C26 -3.3(8) . . . . ?
C29 C28 C27 C26 177.3(5) . . . . ?
C34 C35 C39 C41 -32.0(8) . . . . ?
C30 C35 C39 C41 155.6(5) . . . . ?
C34 C35 C39 C40 92.2(6) . . . . ?
C30 C35 C39 C40 -80.2(6) . . . . ?
C12 C7 C8 C9 52.7(7) . . . . ?
C2 C7 C8 C9 -178.6(5) . . . . ?
C32 C31 C36 C38 58.5(7) . . . . ?
C30 C31 C36 C38 -125.8(6) . . . . ?
C32 C31 C36 C37 -63.4(6) . . . . ?
C30 C31 C36 C37 112.2(5) . . . . ?
C11 C10 C9 C8 54.5(8) . . . . ?
C7 C8 C9 C10 -52.9(8) . . . . ?
C9 C10 C11 C12 -56.9(8) . . . . ?
C8 C7 C12 C11 -54.4(7) . . . . ?
C2 C7 C12 C11 177.4(5) . . . . ?
C10 C11 C12 C7 57.3(8) . . . . ?
C56 C55 C54 C53 -1.4(14) . . . . ?
C54 C55 C56 C51 0.5(12) . . . . ?
C52 C51 C56 C55 -0.2(11) . . . . ?
C56 C51 C52 C53 0.9(11) . . . . ?
C51 C52 C53 C54 -1.8(12) . . . . ?
C55 C54 C53 C52 2.1(14) . . . . ?
C48 C49 C50 C48 2.8(14) . . . 2_656 ?
C50 C49 C48 C50 -2.8(14) . . . 2_656 ?
C5 C6 C19 C20 -23(2) . . . . ?
C1 C6 C19 C20 145.4(16) . . . . ?
C5 C6 C19 C24 98.6(17) . . . . ?
C1 C6 C19 C24 -93.2(17) . . . . ?
C21 C20 C19 C6 179.6(17) . . . . ?
C21 C20 C19 C24 60(2) . . . . ?
C6 C19 C24 C23 176.8(16) . . . . ?
C20 C19 C24 C23 -60(2) . . . . ?
C19 C24 C23 C22 58(2) . . . . ?
C24 C23 C22 C21 -58(3) . . . . ?
C23 C22 C21 C20 59(3) . . . . ?
C19 C20 C21 C22 -59(3) . . . . ?
C42 C43 C44 C45 57.7(14) . . . . ?
C43 C44 C45 C46 -56.4(15) . . . . ?
C44 C45 C46 C47 55.5(14) . . . . ?
C42 C47 C46 C45 -54.8(14) . . . . ?
C44 C43 C42 C47 -53.5(12) . . . . ?
C44 C43 C42 C6 178.8(8) . . . . ?
C46 C47 C42 C43 51.6(12) . . . . ?
C46 C47 C42 C6 -178.6(8) . . . . ?
C5 C6 C42 C43 62.7(12) . . . . ?
C1 C6 C42 C43 -115.5(10) . . . . ?
C5 C6 C42 C47 -63.1(12) . . . . ?
C1 C6 C42 C47 118.7(9) . . . . ?
C3 C4 C13 C18 -62.5(6) . . . . ?
C5 C4 C13 C18 117.2(6) . . . . ?
C3 C4 C13 C14 66.0(6) . . . . ?
C5 C4 C13 C14 -114.3(5) . . . . ?
C18 C13 C14 C15 -52.2(8) . . . . ?
C4 C13 C14 C15 179.8(5) . . . . ?
C13 C14 C15 C16 53.7(8) . . . . ?
C14 C15 C16 C17 -56.3(8) . . . . ?
C15 C16 C17 C18 56.0(8) . . . . ?
C14 C13 C18 C17 52.3(8) . . . . ?
C4 C13 C18 C17 -180.0(6) . . . . ?
C16 C17 C18 C13 -53.2(9) . . . . ?
