#------------------------------------------------------------------------------
#$Date: 2023-12-01 14:36:56 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713619.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_7713619
loop_
_publ_author_name
'Connelly, Patrick T.'
'Applegate, Jason C.'
'Maldonado, David A.'
'Okeowo, Monisola K.'
'Henke, Wade C.'
'Oliver, Allen Grayson'
'Berrie, Cindy L.'
'Barybin, Mikhail V.'
_publ_section_title
;
 Homoleptic complexes of isocyano- and diisocyanobiazulenes with a
 12-electron, ligand-based redox capacity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01958F
_journal_year                    2023
_chemical_formula_moiety         'C38 H29 Cr N O13, 0.375(C H2 Cl2)'
_chemical_formula_sum            'C38.38 H29.75 Cl0.75 Cr N O13'
_chemical_formula_weight         791.47
_chemical_melting_point          428
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-06-14 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.327(2)
_cell_angle_beta                 92.499(2)
_cell_angle_gamma                91.085(2)
_cell_formula_units_Z            4
_cell_length_a                   10.7018(5)
_cell_length_b                   16.7383(9)
_cell_length_c                   20.6013(11)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.961
_cell_measurement_theta_min      2.280
_cell_volume                     3686.1(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX 3 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            82214
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         1.563
_diffrn_source                   'fine-focus sealed-tube'
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9216
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0443 before and 0.0415 after correction.
The Ratio of minimum to maximum transmission is 0.9449.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       plate
_exptl_crystal_F_000             1631
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, pentane'
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.116
_refine_diff_density_max         1.375
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         18295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0676P)²+3.4981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13850
_reflns_number_total             18295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01958f2.cif
_cod_data_source_block           cmpd_7
_cod_database_code               7713619
_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   0.905
_shelx_estimated_absorpt_t_max   0.951
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
Cr1 Cr 0.49174(3) -0.14655(2) 0.13753(2) 0.02547(10) Uani 1 1 d . . . . .
O1 O 0.20989(14) 0.52793(9) 0.64672(8) 0.0259(3) Uani 1 1 d . . . . .
O2 O 0.05578(14) 0.60577(9) 0.68039(7) 0.0207(3) Uani 1 1 d . . . . .
O3 O -0.40316(14) 0.39968(9) 0.55500(8) 0.0243(3) Uani 1 1 d . . . . .
O4 O -0.38208(13) 0.52242(9) 0.60034(8) 0.0222(3) Uani 1 1 d . . . . .
O5 O 0.48253(16) 0.22126(10) 0.24636(9) 0.0334(4) Uani 1 1 d . . . . .
O6 O 0.48806(16) 0.10998(10) 0.18603(8) 0.0300(4) Uani 1 1 d . . . . .
O7 O 0.02963(16) -0.06622(9) 0.33183(8) 0.0286(4) Uani 1 1 d . . . . .
O8 O 0.12353(15) -0.09677(9) 0.23994(8) 0.0241(3) Uani 1 1 d . . . . .
O9 O 0.6371(2) -0.26883(15) 0.06464(16) 0.0777(9) Uani 1 1 d . . . . .
O10 O 0.71140(19) -0.13228(12) 0.23602(11) 0.0471(5) Uani 1 1 d . . . . .
O11 O 0.2654(2) -0.16091(17) 0.04335(11) 0.0622(7) Uani 1 1 d . . . . .
O12 O 0.38765(18) -0.28550(12) 0.21453(11) 0.0440(5) Uani 1 1 d . . . . .
O13 O 0.6077(2) -0.01761(14) 0.05371(11) 0.0578(6) Uani 1 1 d . . . . .
N1 N 0.34904(16) -0.02111(10) 0.21843(9) 0.0192(4) Uani 1 1 d . . . . .
C1 C -0.12894(19) 0.51098(12) 0.61992(10) 0.0166(4) Uani 1 1 d . . . . .
H1 H -0.162293 0.548808 0.648701 0.020 Uiso 1 1 calc R U . . .
C2 C -0.00181(18) 0.50037(11) 0.61120(10) 0.0157(4) Uani 1 1 d . . . . .
C3 C 0.01072(18) 0.43956(11) 0.56401(10) 0.0150(4) Uani 1 1 d . . . . .
C4 C 0.12279(18) 0.41208(12) 0.54093(10) 0.0164(4) Uani 1 1 d . . . . .
H4 H 0.196438 0.438056 0.558569 0.020 Uiso 1 1 calc R U . . .
C5 C 0.14195(19) 0.35203(12) 0.49574(10) 0.0177(4) Uani 1 1 d . . . . .
H5 H 0.227063 0.343202 0.487058 0.021 Uiso 1 1 calc R U . . .
C6 C 0.05535(19) 0.30239(12) 0.46093(10) 0.0160(4) Uani 1 1 d . . . . .
C7 C -0.07570(19) 0.30364(12) 0.46312(10) 0.0167(4) Uani 1 1 d . . . . .
H7 H -0.119309 0.265509 0.435847 0.020 Uiso 1 1 calc R U . . .
C8 C -0.15124(18) 0.35218(12) 0.49911(10) 0.0164(4) Uani 1 1 d . . . . .
H8 H -0.238720 0.343647 0.491684 0.020 Uiso 1 1 calc R U . . .
C9 C -0.11705(18) 0.41147(11) 0.54445(10) 0.0150(4) Uani 1 1 d . . . . .
C10 C -0.20010(18) 0.45790(12) 0.58018(10) 0.0159(4) Uani 1 1 d . . . . .
C11 C 0.29492(19) 0.03504(12) 0.25655(10) 0.0166(4) Uani 1 1 d . . . . .
C12 C 0.34124(18) 0.11384(12) 0.26654(10) 0.0166(4) Uani 1 1 d . . . . .
C13 C 0.26484(18) 0.14980(12) 0.31229(10) 0.0158(4) Uani 1 1 d . . . . .
C14 C 0.27668(19) 0.22864(12) 0.33393(10) 0.0182(4) Uani 1 1 d . . . . .
H14 H 0.341436 0.259224 0.315243 0.022 Uiso 1 1 calc R U . . .
C15 C 0.20774(19) 0.26926(12) 0.37885(10) 0.0187(4) Uani 1 1 d . . . . .
H15 H 0.231528 0.323780 0.385394 0.022 Uiso 1 1 calc R U . . .
C16 C 0.10872(19) 0.24255(12) 0.41603(10) 0.0168(4) Uani 1 1 d . . . . .
C17 C 0.05534(19) 0.16531(12) 0.41580(10) 0.0183(4) Uani 1 1 d . . . . .
H17 H -0.008003 0.156931 0.446078 0.022 Uiso 1 1 calc R U . . .
C18 C 0.08137(19) 0.09922(12) 0.37784(10) 0.0180(4) Uani 1 1 d . . . . .
H18 H 0.030821 0.053075 0.384889 0.022 Uiso 1 1 calc R U . . .
C19 C 0.17068(18) 0.09036(12) 0.33085(10) 0.0160(4) Uani 1 1 d . . . . .
C20 C 0.18993(19) 0.02018(12) 0.29407(10) 0.0163(4) Uani 1 1 d . . . . .
C21 C 0.10007(19) 0.54395(12) 0.64667(10) 0.0180(4) Uani 1 1 d . . . . .
C22 C 0.1483(2) 0.65349(13) 0.71751(11) 0.0246(5) Uani 1 1 d . . . . .
H22C H 0.208836 0.678209 0.688314 0.029 Uiso 1 1 calc R U . . .
H22D H 0.194541 0.619830 0.749374 0.029 Uiso 1 1 calc R U . . .
C23 C 0.0782(2) 0.71681(15) 0.75184(12) 0.0315(5) Uani 1 1 d . . . . .
H23D H 0.035798 0.751039 0.719696 0.047 Uiso 1 1 calc R U . . .
H23E H 0.136949 0.749225 0.779193 0.047 Uiso 1 1 calc R U . . .
H23F H 0.016018 0.691489 0.779032 0.047 Uiso 1 1 calc R U . . .
C24 C -0.33728(18) 0.45427(12) 0.57660(10) 0.0163(4) Uani 1 1 d . . . . .
C25 C -0.51704(19) 0.53026(13) 0.60172(12) 0.0229(5) Uani 1 1 d . . . . .
H25C H -0.551154 0.497060 0.636659 0.027 Uiso 1 1 calc R U . . .
H25D H -0.557654 0.513219 0.559676 0.027 Uiso 1 1 calc R U . . .
C26 C -0.5392(2) 0.61744(13) 0.61431(13) 0.0273(5) Uani 1 1 d . . . . .
H26D H -0.498482 0.649677 0.581446 0.041 Uiso 1 1 calc R U . . .
H26E H -0.504204 0.632234 0.657566 0.041 Uiso 1 1 calc R U . . .
H26F H -0.629286 0.627143 0.612123 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4434(2) 0.15496(13) 0.23354(11) 0.0205(4) Uani 1 1 d . . . . .
C28 C 0.5750(3) 0.14947(16) 0.14345(13) 0.0355(6) Uani 1 1 d . . . . .
H28C H 0.637451 0.110948 0.129134 0.043 Uiso 1 1 calc R U . . .
H28D H 0.620047 0.193753 0.167080 0.043 Uiso 1 1 calc R U . . .
C29 C 0.5020(3) 0.1816(2) 0.08527(16) 0.0551(9) Uani 1 1 d . . . . .
H29D H 0.560108 0.204342 0.054533 0.083 Uiso 1 1 calc R U . . .
H29E H 0.445826 0.223167 0.099444 0.083 Uiso 1 1 calc R U . . .
H29F H 0.452775 0.138104 0.064059 0.083 Uiso 1 1 calc R U . . .
C30 C 0.10715(19) -0.05096(12) 0.29245(10) 0.0184(4) Uani 1 1 d . . . . .
C31 C 0.0362(3) -0.16380(15) 0.23162(14) 0.0356(6) Uani 1 1 d . . . . .
H31C H -0.049871 -0.144005 0.224515 0.043 Uiso 1 1 calc R U . . .
H31D H 0.038704 -0.196981 0.271263 0.043 Uiso 1 1 calc R U . . .
C32 C 0.0701(3) -0.21190(19) 0.17568(15) 0.0486(8) Uani 1 1 d . . . . .
H32D H 0.072810 -0.177964 0.137146 0.073 Uiso 1 1 calc R U . . .
H32E H 0.007762 -0.254916 0.167979 0.073 Uiso 1 1 calc R U . . .
H32F H 0.152557 -0.235021 0.184501 0.073 Uiso 1 1 calc R U . . .
C33 C 0.4014(2) -0.06766(13) 0.18799(11) 0.0212(4) Uani 1 1 d . . . . .
C34 C 0.5817(3) -0.22253(18) 0.09135(17) 0.0452(8) Uani 1 1 d . . . . .
C35 C 0.5630(3) -0.06460(17) 0.08594(14) 0.0383(6) Uani 1 1 d . . . . .
C36 C 0.4247(2) -0.23217(15) 0.18635(13) 0.0309(5) Uani 1 1 d . . . . .
C37 C 0.6288(2) -0.13695(14) 0.19938(14) 0.0320(6) Uani 1 1 d . . . . .
C38 C 0.3508(3) -0.15528(18) 0.07801(13) 0.0383(6) Uani 1 1 d . . . . .
Cr1' Cr -0.03893(3) 0.67896(2) 0.96158(2) 0.02198(9) Uani 1 1 d . . . . .
O1' O 0.64588(14) 0.20698(9) 0.42027(8) 0.0231(3) Uani 1 1 d . . . . .
O2' O 0.63127(14) 0.09581(9) 0.35824(7) 0.0215(3) Uani 1 1 d . . . . .
O3' O 0.17631(16) -0.07300(9) 0.50132(8) 0.0279(4) Uani 1 1 d . . . . .
O4' O 0.29088(14) -0.10604(8) 0.41626(7) 0.0213(3) Uani 1 1 d . . . . .
O5' O 0.44207(15) 0.45848(12) 0.86455(9) 0.0344(4) Uani 1 1 d . . . . .
O6' O 0.32387(16) 0.55785(11) 0.89765(10) 0.0397(5) Uani 1 1 d . . . . .
O7' O -0.18022(14) 0.40338(11) 0.75013(8) 0.0292(4) Uani 1 1 d . . . . .
O8' O -0.15847(14) 0.50869(10) 0.81820(8) 0.0269(4) Uani 1 1 d . . . . .
O9' O -0.1261(3) 0.82081(13) 1.03849(13) 0.0666(7) Uani 1 1 d . . . . .
O10' O 0.17547(18) 0.77920(12) 0.91116(9) 0.0397(5) Uani 1 1 d . . . . .
O11' O -0.2567(2) 0.57406(12) 1.00294(11) 0.0465(5) Uani 1 1 d . . . . .
O12' O -0.2061(2) 0.73111(17) 0.84712(12) 0.0595(6) Uani 1 1 d . . . . .
O13' O 0.1160(2) 0.62719(15) 1.08117(10) 0.0535(6) Uani 1 1 d . . . . .
N1' N 0.06741(17) 0.54178(11) 0.87784(9) 0.0213(4) Uani 1 1 d . . . . .
C1' C 0.43236(19) 0.03300(12) 0.42351(10) 0.0165(4) Uani 1 1 d . . . . .
H1' H 0.458002 -0.001947 0.390330 0.020 Uiso 1 1 calc R U . . .
C2' C 0.48714(19) 0.10805(12) 0.43865(10) 0.0162(4) Uani 1 1 d . . . . .
C3' C 0.42288(19) 0.14162(12) 0.49065(10) 0.0165(4) Uani 1 1 d . . . . .
C4' C 0.44854(19) 0.21590(12) 0.51982(10) 0.0177(4) Uani 1 1 d . . . . .
H4' H 0.515565 0.245689 0.502423 0.021 Uiso 1 1 calc R U . . .
C5' C 0.38993(19) 0.25255(12) 0.57078(10) 0.0181(4) Uani 1 1 d . . . . .
H5' H 0.423078 0.303821 0.582849 0.022 Uiso 1 1 calc R U . . .
C6' C 0.28982(19) 0.22590(12) 0.60713(10) 0.0176(4) Uani 1 1 d . . . . .
C7' C 0.2236(2) 0.15307(12) 0.59978(10) 0.0198(4) Uani 1 1 d . . . . .
H7' H 0.158538 0.145032 0.629142 0.024 Uiso 1 1 calc R U . . .
C8' C 0.23875(19) 0.09086(12) 0.55598(10) 0.0190(4) Uani 1 1 d . . . . .
H8' H 0.182079 0.046911 0.559656 0.023 Uiso 1 1 calc R U . . .
C9' C 0.32466(19) 0.08335(12) 0.50748(10) 0.0163(4) Uani 1 1 d . . . . .
C10' C 0.33439(19) 0.01745(12) 0.46463(10) 0.0173(4) Uani 1 1 d . . . . .
C11' C 0.10491(19) 0.48657(12) 0.83348(10) 0.0185(4) Uani 1 1 d . . . . .
C12' C 0.22996(19) 0.46334(12) 0.82634(10) 0.0183(4) Uani 1 1 d . . . . .
C13' C 0.22855(19) 0.40664(12) 0.77523(10) 0.0170(4) Uani 1 1 d . . . . .
C14' C 0.33460(19) 0.37155(13) 0.75036(11) 0.0200(4) Uani 1 1 d . . . . .
H14' H 0.412058 0.386689 0.771630 0.024 Uiso 1 1 calc R U . . .
C15' C 0.3427(2) 0.31798(13) 0.69921(11) 0.0205(4) Uani 1 1 d . . . . .
H15' H 0.425459 0.303385 0.690024 0.025 Uiso 1 1 calc R U . . .
C16' C 0.24900(19) 0.28181(12) 0.65885(10) 0.0174(4) Uani 1 1 d . . . . .
C17' C 0.12005(19) 0.29402(12) 0.66166(10) 0.0175(4) Uani 1 1 d . . . . .
H17' H 0.069508 0.263381 0.631331 0.021 Uiso 1 1 calc R U . . .
C18' C 0.05426(19) 0.34373(12) 0.70168(10) 0.0175(4) Uani 1 1 d . . . . .
H18' H -0.033803 0.343189 0.693479 0.021 Uiso 1 1 calc R U . . .
C19' C 0.09816(19) 0.39433(12) 0.75211(10) 0.0161(4) Uani 1 1 d . . . . .
C20' C 0.02319(19) 0.44453(12) 0.78905(10) 0.0173(4) Uani 1 1 d . . . . .
C21' C 0.59453(19) 0.14365(12) 0.40646(10) 0.0177(4) Uani 1 1 d . . . . .
C22' C 0.7382(2) 0.12504(14) 0.32410(12) 0.0258(5) Uani 1 1 d . . . . .
H22A H 0.808624 0.138237 0.355337 0.031 Uiso 1 1 calc R U . . .
H22B H 0.716423 0.173842 0.299509 0.031 Uiso 1 1 calc R U . . .
C23' C 0.7745(2) 0.05982(16) 0.27838(13) 0.0329(6) Uani 1 1 d . . . . .
H23A H 0.703235 0.046052 0.248676 0.049 Uiso 1 1 calc R U . . .
H23B H 0.798885 0.012550 0.303389 0.049 Uiso 1 1 calc R U . . .
H23C H 0.845039 0.078408 0.253293 0.049 Uiso 1 1 calc R U . . .
C24' C 0.2580(2) -0.05635(12) 0.46407(10) 0.0188(4) Uani 1 1 d . . . . .
C25' C 0.2291(2) -0.18390(13) 0.41433(12) 0.0262(5) Uani 1 1 d . . . . .
H25A H 0.137412 -0.178165 0.408549 0.031 Uiso 1 1 calc R U . . .
H25B H 0.247433 -0.212913 0.455286 0.031 Uiso 1 1 calc R U . . .
C26' C 0.2789(2) -0.22852(14) 0.35774(13) 0.0300(5) Uani 1 1 d . . . . .
H26A H 0.260277 -0.199115 0.317591 0.045 Uiso 1 1 calc R U . . .
H26B H 0.239329 -0.281756 0.354626 0.045 Uiso 1 1 calc R U . . .
H26C H 0.369684 -0.233788 0.364128 0.045 Uiso 1 1 calc R U . . .
C27' C 0.3429(2) 0.49145(14) 0.86375(11) 0.0231(4) Uani 1 1 d . . . . .
C28' C 0.4289(3) 0.5868(2) 0.93933(18) 0.0565(10) Uani 1 1 d . . . . .
H28A H 0.477146 0.628139 0.916364 0.068 Uiso 1 1 calc R U . . .
H28B H 0.485266 0.542278 0.950433 0.068 Uiso 1 1 calc R U . . .
C29' C 0.3800(3) 0.62102(17) 0.99906(16) 0.0460(7) Uani 1 1 d . . . . .
H29A H 0.326953 0.666447 0.987836 0.069 Uiso 1 1 calc R U . . .
H29B H 0.449931 0.639113 1.028089 0.069 Uiso 1 1 calc R U . . .
H29C H 0.330522 0.580209 1.020934 0.069 Uiso 1 1 calc R U . . .
C30' C -0.11465(19) 0.44859(13) 0.78267(10) 0.0195(4) Uani 1 1 d . . . . .
C31' C -0.2941(2) 0.51075(16) 0.82255(13) 0.0307(5) Uani 1 1 d . . . . .
H31A H -0.314893 0.534957 0.864595 0.037 Uiso 1 1 calc R U . . .
H31B H -0.328961 0.455525 0.820918 0.037 Uiso 1 1 calc R U . . .
C32' C -0.3523(3) 0.5581(2) 0.76810(14) 0.0434(7) Uani 1 1 d . . . . .
H32A H -0.343881 0.529375 0.726976 0.065 Uiso 1 1 calc R U . . .
H32B H -0.309885 0.610362 0.766044 0.065 Uiso 1 1 calc R U . . .
H32C H -0.441100 0.565491 0.775645 0.065 Uiso 1 1 calc R U . . .
C33' C 0.0261(2) 0.59121(13) 0.91031(11) 0.0216(4) Uani 1 1 d . . . . .
C34' C -0.0946(3) 0.76717(16) 1.00950(14) 0.0382(6) Uani 1 1 d . . . . .
C35' C -0.1425(2) 0.71120(17) 0.88948(14) 0.0349(6) Uani 1 1 d . . . . .
C36' C 0.0593(3) 0.64640(16) 1.03600(13) 0.0335(6) Uani 1 1 d . . . . .
C37' C 0.0960(2) 0.74243(14) 0.93103(11) 0.0264(5) Uani 1 1 d . . . . .
C38' C -0.1742(2) 0.61307(15) 0.98812(13) 0.0318(6) Uani 1 1 d . . . . .
C1S C 0.0666(9) 0.0182(7) 0.0924(7) 0.195(6) Uani 0.75 1 d . . P . .
H1SA H 0.093394 -0.027480 0.119640 0.234 Uiso 0.75 1 calc R U P . .
H1SB H 0.066674 -0.002264 0.047269 0.234 Uiso 0.75 1 calc R U P . .
Cl1S Cl 0.1745(5) 0.0677(3) 0.0956(3) 0.315(4) Uani 0.75 1 d . . P . .
Cl2S Cl -0.0757(3) 0.0204(2) 0.1044(2) 0.2135(18) Uani 0.75 1 d . . P . .
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34 Cr1 C36 88.22(12) . . ?
C34 Cr1 C37 89.28(12) . . ?
C36 Cr1 C37 89.59(11) . . ?
C34 Cr1 C38 92.46(13) . . ?
C36 Cr1 C38 89.46(12) . . ?
C37 Cr1 C38 177.99(11) . . ?
C34 Cr1 C35 88.88(13) . . ?
C36 Cr1 C35 177.09(11) . . ?
C37 Cr1 C35 90.61(12) . . ?
C38 Cr1 C35 90.43(13) . . ?
C34 Cr1 C33 178.26(13) . . ?
C36 Cr1 C33 91.30(10) . . ?
C37 Cr1 C33 89.05(10) . . ?
C38 Cr1 C33 89.21(10) . . ?
C35 Cr1 C33 91.60(10) . . ?
C21 O2 C22 115.95(16) . . ?
C24 O4 C25 118.06(16) . . ?
C27 O6 C28 116.43(18) . . ?
C30 O8 C31 114.95(17) . . ?
C33 N1 C11 176.1(2) . . ?
C2 C1 C10 110.12(18) . . ?
C2 C1 H1 124.9 . . ?
C10 C1 H1 124.9 . . ?
C1 C2 C3 108.34(17) . . ?
C1 C2 C21 125.05(18) . . ?
C3 C2 C21 126.59(18) . . ?
C4 C3 C2 126.13(18) . . ?
C4 C3 C9 127.16(18) . . ?
C2 C3 C9 106.72(17) . . ?
C5 C4 C3 129.12(19) . . ?
C5 C4 H4 115.4 . . ?
C3 C4 H4 115.4 . . ?
C4 C5 C6 130.17(19) . . ?
C4 C5 H5 114.9 . . ?
C6 C5 H5 114.9 . . ?
C5 C6 C7 126.98(18) . . ?
C5 C6 C16 116.25(18) . . ?
C7 C6 C16 116.76(18) . . ?
C8 C7 C6 129.85(19) . . ?
C8 C7 H7 115.1 . . ?
C6 C7 H7 115.1 . . ?
C7 C8 C9 129.28(19) . . ?
C7 C8 H8 115.4 . . ?
C9 C8 H8 115.4 . . ?
C8 C9 C10 126.03(18) . . ?
C8 C9 C3 127.38(18) . . ?
C10 C9 C3 106.58(17) . . ?
C1 C10 C9 108.23(17) . . ?
C1 C10 C24 124.19(18) . . ?
C9 C10 C24 127.56(18) . . ?
N1 C11 C20 124.45(18) . . ?
N1 C11 C12 124.61(18) . . ?
C20 C11 C12 110.84(17) . . ?
C11 C12 C13 106.80(17) . . ?
C11 C12 C27 128.17(18) . . ?
C13 C12 C27 124.92(18) . . ?
C14 C13 C12 125.11(18) . . ?
C14 C13 C19 126.88(18) . . ?
C12 C13 C19 107.99(17) . . ?
C15 C14 C13 129.57(19) . . ?
C15 C14 H14 115.2 . . ?
C13 C14 H14 115.2 . . ?
C14 C15 C16 130.28(19) . . ?
C14 C15 H15 114.9 . . ?
C16 C15 H15 114.9 . . ?
C15 C16 C17 126.61(19) . . ?
C15 C16 C6 116.63(18) . . ?
C17 C16 C6 116.76(18) . . ?
C18 C17 C16 129.62(19) . . ?
C18 C17 H17 115.2 . . ?
C16 C17 H17 115.2 . . ?
C17 C18 C19 129.82(19) . . ?
C17 C18 H18 115.1 . . ?
C19 C18 H18 115.1 . . ?
C18 C19 C20 125.79(18) . . ?
C18 C19 C13 126.97(18) . . ?
C20 C19 C13 107.19(17) . . ?
C11 C20 C19 107.13(17) . . ?
C11 C20 C30 127.77(18) . . ?
C19 C20 C30 124.90(18) . . ?
O1 C21 O2 123.22(19) . . ?
O1 C21 C2 125.86(19) . . ?
O2 C21 C2 110.92(17) . . ?
O2 C22 C23 106.65(18) . . ?
O2 C22 H22C 110.4 . . ?
C23 C22 H22C 110.4 . . ?
O2 C22 H22D 110.4 . . ?
C23 C22 H22D 110.4 . . ?
H22C C22 H22D 108.6 . . ?
C22 C23 H23D 109.5 . . ?
C22 C23 H23E 109.5 . . ?
H23D C23 H23E 109.5 . . ?
C22 C23 H23F 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
O3 C24 O4 123.66(18) . . ?
O3 C24 C10 126.78(18) . . ?
O4 C24 C10 109.56(17) . . ?
O4 C25 C26 105.84(17) . . ?
O4 C25 H25C 110.6 . . ?
C26 C25 H25C 110.6 . . ?
O4 C25 H25D 110.6 . . ?
C26 C25 H25D 110.6 . . ?
H25C C25 H25D 108.7 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
H26D C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
O5 C27 O6 123.01(19) . . ?
O5 C27 C12 124.99(19) . . ?
O6 C27 C12 112.00(18) . . ?
O6 C28 C29 108.7(2) . . ?
O6 C28 H28C 110.0 . . ?
C29 C28 H28C 110.0 . . ?
O6 C28 H28D 110.0 . . ?
C29 C28 H28D 110.0 . . ?
H28C C28 H28D 108.3 . . ?
C28 C29 H29D 109.5 . . ?
C28 C29 H29E 109.5 . . ?
H29D C29 H29E 109.5 . . ?
C28 C29 H29F 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
O7 C30 O8 122.88(19) . . ?
O7 C30 C20 125.17(19) . . ?
O8 C30 C20 111.89(17) . . ?
O8 C31 C32 109.3(2) . . ?
O8 C31 H31C 109.8 . . ?
C32 C31 H31C 109.8 . . ?
O8 C31 H31D 109.8 . . ?
C32 C31 H31D 109.8 . . ?
H31C C31 H31D 108.3 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
N1 C33 Cr1 179.2(2) . . ?
O9 C34 Cr1 178.6(4) . . ?
O13 C35 Cr1 177.5(2) . . ?
O12 C36 Cr1 177.3(2) . . ?
O10 C37 Cr1 178.9(2) . . ?
O11 C38 Cr1 178.8(3) . . ?
C34' Cr1' C35' 89.25(13) . . ?
C34' Cr1' C38' 91.90(11) . . ?
C35' Cr1' C38' 88.24(12) . . ?
C34' Cr1' C37' 90.33(11) . . ?
C35' Cr1' C37' 90.18(11) . . ?
C38' Cr1' C37' 177.25(10) . . ?
C34' Cr1' C36' 89.50(13) . . ?
C35' Cr1' C36' 177.71(11) . . ?
C38' Cr1' C36' 89.88(12) . . ?
C37' Cr1' C36' 91.75(11) . . ?
C34' Cr1' C33' 176.92(11) . . ?
C35' Cr1' C33' 90.74(10) . . ?
C38' Cr1' C33' 91.18(9) . . ?
C37' Cr1' C33' 86.59(9) . . ?
C36' Cr1' C33' 90.60(10) . . ?
C21' O2' C22' 115.20(16) . . ?
C24' O4' C25' 115.90(17) . . ?
C27' O6' C28' 116.1(2) . . ?
C30' O8' C31' 115.89(18) . . ?
C33' N1' C11' 172.6(2) . . ?
C10' C1' C2' 109.73(18) . . ?
C10' C1' H1' 125.1 . . ?
C2' C1' H1' 125.1 . . ?
C1' C2' C3' 108.17(18) . . ?
C1' C2' C21' 125.09(18) . . ?
C3' C2' C21' 126.72(18) . . ?
C4' C3' C2' 126.01(19) . . ?
C4' C3' C9' 127.03(18) . . ?
C2' C3' C9' 106.96(17) . . ?
C5' C4' C3' 129.21(19) . . ?
C5' C4' H4' 115.4 . . ?
C3' C4' H4' 115.4 . . ?
C4' C5' C6' 130.30(19) . . ?
C4' C5' H5' 114.8 . . ?
C6' C5' H5' 114.8 . . ?
C5' C6' C7' 126.90(19) . . ?
C5' C6' C16' 116.17(18) . . ?
C7' C6' C16' 116.92(18) . . ?
C8' C7' C6' 129.7(2) . . ?
C8' C7' H7' 115.1 . . ?
C6' C7' H7' 115.1 . . ?
C7' C8' C9' 129.67(19) . . ?
C7' C8' H8' 115.2 . . ?
C9' C8' H8' 115.2 . . ?
C8' C9' C10' 126.29(19) . . ?
C8' C9' C3' 127.15(18) . . ?
C10' C9' C3' 106.56(17) . . ?
C1' C10' C9' 108.59(17) . . ?
C1' C10' C24' 124.96(19) . . ?
C9' C10' C24' 126.42(19) . . ?
N1' C11' C20' 124.47(19) . . ?
N1' C11' C12' 124.86(19) . . ?
C20' C11' C12' 110.67(18) . . ?
C13' C12' C11' 107.05(18) . . ?
C13' C12' C27' 124.93(19) . . ?
C11' C12' C27' 128.02(19) . . ?
C14' C13' C12' 125.31(19) . . ?
C14' C13' C19' 127.08(19) . . ?
C12' C13' C19' 107.57(17) . . ?
C15' C14' C13' 129.3(2) . . ?
C15' C14' H14' 115.3 . . ?
C13' C14' H14' 115.3 . . ?
C14' C15' C16' 130.7(2) . . ?
C14' C15' H15' 114.7 . . ?
C16' C15' H15' 114.7 . . ?
C15' C16' C17' 125.95(19) . . ?
C15' C16' C6' 117.30(18) . . ?
C17' C16' C6' 116.74(18) . . ?
C18' C17' C16' 130.42(19) . . ?
C18' C17' H17' 114.8 . . ?
C16' C17' H17' 114.8 . . ?
C17' C18' C19' 129.71(19) . . ?
C17' C18' H18' 115.1 . . ?
C19' C18' H18' 115.1 . . ?
C18' C19' C20' 125.36(19) . . ?
C18' C19' C13' 126.76(18) . . ?
C20' C19' C13' 107.87(17) . . ?
C11' C20' C19' 106.83(18) . . ?
C11' C20' C30' 127.78(19) . . ?
C19' C20' C30' 125.36(19) . . ?
O1' C21' O2' 122.95(19) . . ?
O1' C21' C2' 126.13(19) . . ?
O2' C21' C2' 110.92(17) . . ?
O2' C22' C23' 107.35(18) . . ?
O2' C22' H22A 110.2 . . ?
C23' C22' H22A 110.2 . . ?
O2' C22' H22B 110.2 . . ?
C23' C22' H22B 110.2 . . ?
H22A C22' H22B 108.5 . . ?
C22' C23' H23A 109.5 . . ?
C22' C23' H23B 109.5 . . ?
H23A C23' H23B 109.5 . . ?
C22' C23' H23C 109.5 . . ?
H23A C23' H23C 109.5 . . ?
H23B C23' H23C 109.5 . . ?
O3' C24' O4' 122.86(19) . . ?
O3' C24' C10' 126.3(2) . . ?
O4' C24' C10' 110.85(18) . . ?
O4' C25' C26' 106.79(19) . . ?
O4' C25' H25A 110.4 . . ?
C26' C25' H25A 110.4 . . ?
O4' C25' H25B 110.4 . . ?
C26' C25' H25B 110.4 . . ?
H25A C25' H25B 108.6 . . ?
C25' C26' H26A 109.5 . . ?
C25' C26' H26B 109.5 . . ?
H26A C26' H26B 109.5 . . ?
C25' C26' H26C 109.5 . . ?
H26A C26' H26C 109.5 . . ?
H26B C26' H26C 109.5 . . ?
O5' C27' O6' 122.9(2) . . ?
O5' C27' C12' 124.5(2) . . ?
O6' C27' C12' 112.62(19) . . ?
O6' C28' C29' 108.8(2) . . ?
O6' C28' H28A 109.9 . . ?
C29' C28' H28A 109.9 . . ?
O6' C28' H28B 109.9 . . ?
C29' C28' H28B 109.9 . . ?
H28A C28' H28B 108.3 . . ?
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 . . ?
O7' C30' O8' 123.83(19) . . ?
O7' C30' C20' 124.37(19) . . ?
O8' C30' C20' 111.79(18) . . ?
O8' C31' C32' 111.0(2) . . ?
O8' C31' H31A 109.4 . . ?
C32' C31' H31A 109.4 . . ?
O8' C31' H31B 109.4 . . ?
C32' C31' H31B 109.4 . . ?
H31A C31' H31B 108.0 . . ?
C31' C32' H32A 109.5 . . ?
C31' C32' H32B 109.5 . . ?
H32A C32' H32B 109.5 . . ?
C31' C32' H32C 109.5 . . ?
H32A C32' H32C 109.5 . . ?
H32B C32' H32C 109.5 . . ?
N1' C33' Cr1' 176.7(2) . . ?
O9' C34' Cr1' 178.8(3) . . ?
O12' C35' Cr1' 178.7(2) . . ?
O13' C36' Cr1' 178.7(2) . . ?
O10' C37' Cr1' 178.0(2) . . ?
O11' C38' Cr1' 178.6(3) . . ?
Cl1S C1S Cl2S 140.9(11) . . ?
Cl1S C1S H1SA 101.8 . . ?
Cl2S C1S H1SA 101.8 . . ?
Cl1S C1S H1SB 101.8 . . ?
Cl2S C1S H1SB 101.8 . . ?
H1SA C1S H1SB 104.7 . . ?
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
Cr1 C34 1.887(3) . ?
Cr1 C36 1.903(3) . ?
Cr1 C37 1.904(3) . ?
Cr1 C38 1.905(3) . ?
Cr1 C35 1.908(3) . ?
Cr1 C33 1.970(2) . ?
O1 C21 1.210(3) . ?
O2 C21 1.348(2) . ?
O2 C22 1.449(3) . ?
O3 C24 1.214(2) . ?
O4 C24 1.344(2) . ?
O4 C25 1.454(2) . ?
O5 C27 1.202(3) . ?
O6 C27 1.341(3) . ?
O6 C28 1.459(3) . ?
O7 C30 1.210(3) . ?
O8 C30 1.342(3) . ?
O8 C31 1.451(3) . ?
O9 C34 1.138(3) . ?
O10 C37 1.139(3) . ?
O11 C38 1.137(3) . ?
O12 C36 1.142(3) . ?
O13 C35 1.143(4) . ?
N1 C33 1.164(3) . ?
N1 C11 1.374(3) . ?
C1 C2 1.395(3) . ?
C1 C10 1.397(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.416(3) . ?
C2 C21 1.466(3) . ?
C3 C4 1.394(3) . ?
C3 C9 1.476(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(3) . ?
C6 C16 1.497(3) . ?
C7 C8 1.391(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(3) . ?
C10 C24 1.467(3) . ?
C11 C20 1.410(3) . ?
C11 C12 1.411(3) . ?
C12 C13 1.414(3) . ?
C12 C27 1.474(3) . ?
C13 C14 1.392(3) . ?
C13 C19 1.467(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(3) . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.417(3) . ?
C20 C30 1.470(3) . ?
C22 C23 1.501(3) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C25 C26 1.506(3) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C28 C29 1.509(5) . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C31 C32 1.465(4) . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
Cr1' C34' 1.891(3) . ?
Cr1' C35' 1.901(3) . ?
Cr1' C38' 1.905(3) . ?
Cr1' C37' 1.908(2) . ?
Cr1' C36' 1.909(3) . ?
Cr1' C33' 1.960(2) . ?
O1' C21' 1.211(2) . ?
O2' C21' 1.349(2) . ?
O2' C22' 1.448(3) . ?
O3' C24' 1.218(3) . ?
O4' C24' 1.348(3) . ?
O4' C25' 1.450(2) . ?
O5' C27' 1.205(3) . ?
O6' C27' 1.333(3) . ?
O6' C28' 1.458(3) . ?
O7' C30' 1.203(3) . ?
O8' C30' 1.344(3) . ?
O8' C31' 1.460(3) . ?
O9' C34' 1.140(3) . ?
O10' C37' 1.133(3) . ?
O11' C38' 1.142(3) . ?
O12' C35' 1.138(3) . ?
O13' C36' 1.140(3) . ?
N1' C33' 1.166(3) . ?
N1' C11' 1.374(3) . ?
C1' C10' 1.398(3) . ?
C1' C2' 1.404(3) . ?
C1' H1' 0.9500 . ?
C2' C3' 1.417(3) . ?
C2' C21' 1.470(3) . ?
C3' C4' 1.395(3) . ?
C3' C9' 1.474(3) . ?
C4' C5' 1.392(3) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.401(3) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.403(3) . ?
C6' C16' 1.499(3) . ?
C7' C8' 1.390(3) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.394(3) . ?
C8' H8' 0.9500 . ?
C9' C10' 1.417(3) . ?
C10' C24' 1.468(3) . ?
C11' C20' 1.413(3) . ?
C11' C12' 1.414(3) . ?
C12' C13' 1.413(3) . ?
C12' C27' 1.473(3) . ?
C13' C14' 1.403(3) . ?
C13' C19' 1.465(3) . ?
C14' C15' 1.386(3) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.401(3) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.403(3) . ?
C17' C18' 1.390(3) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.396(3) . ?
C18' H18' 0.9500 . ?
C19' C20' 1.414(3) . ?
C20' C30' 1.478(3) . ?
C22' C23' 1.505(3) . ?
C22' H22A 0.9900 . ?
C22' H22B 0.9900 . ?
C23' H23A 0.9800 . ?
C23' H23B 0.9800 . ?
C23' H23C 0.9800 . ?
C25' C26' 1.504(3) . ?
C25' H25A 0.9900 . ?
C25' H25B 0.9900 . ?
C26' H26A 0.9800 . ?
C26' H26B 0.9800 . ?
C26' H26C 0.9800 . ?
C28' C29' 1.475(4) . ?
C28' H28A 0.9900 . ?
C28' H28B 0.9900 . ?
C29' H29A 0.9800 . ?
C29' H29B 0.9800 . ?
C29' H29C 0.9800 . ?
C31' C32' 1.497(4) . ?
C31' H31A 0.9900 . ?
C31' H31B 0.9900 . ?
C32' H32A 0.9800 . ?
C32' H32B 0.9800 . ?
C32' H32C 0.9800 . ?
C1S Cl1S 1.408(8) . ?
C1S Cl2S 1.555(10) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 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
C10 C1 C2 C3 0.7(2) . . . . ?
C10 C1 C2 C21 -177.78(19) . . . . ?
C1 C2 C3 C4 178.98(19) . . . . ?
C21 C2 C3 C4 -2.5(3) . . . . ?
C1 C2 C3 C9 -1.1(2) . . . . ?
C21 C2 C3 C9 177.45(19) . . . . ?
C2 C3 C4 C5 178.8(2) . . . . ?
C9 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C7 1.5(4) . . . . ?
C4 C5 C6 C16 -179.4(2) . . . . ?
C5 C6 C7 C8 -0.3(4) . . . . ?
C16 C6 C7 C8 -179.4(2) . . . . ?
C6 C7 C8 C9 -2.1(4) . . . . ?
C7 C8 C9 C10 -178.9(2) . . . . ?
C7 C8 C9 C3 2.3(4) . . . . ?
C4 C3 C9 C8 -0.1(3) . . . . ?
C2 C3 C9 C8 179.92(19) . . . . ?
C4 C3 C9 C10 -179.1(2) . . . . ?
C2 C3 C9 C10 1.0(2) . . . . ?
C2 C1 C10 C9 -0.1(2) . . . . ?
C2 C1 C10 C24 -178.86(19) . . . . ?
C8 C9 C10 C1 -179.50(19) . . . . ?
C3 C9 C10 C1 -0.5(2) . . . . ?
C8 C9 C10 C24 -0.8(3) . . . . ?
C3 C9 C10 C24 178.16(19) . . . . ?
N1 C11 C12 C13 -175.65(19) . . . . ?
C20 C11 C12 C13 0.8(2) . . . . ?
N1 C11 C12 C27 8.2(4) . . . . ?
C20 C11 C12 C27 -175.3(2) . . . . ?
C11 C12 C13 C14 -177.8(2) . . . . ?
C27 C12 C13 C14 -1.5(3) . . . . ?
C11 C12 C13 C19 0.7(2) . . . . ?
C27 C12 C13 C19 176.96(19) . . . . ?
C12 C13 C14 C15 -179.3(2) . . . . ?
C19 C13 C14 C15 2.5(4) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C14 C15 C16 C6 179.4(2) . . . . ?
C5 C6 C16 C15 -42.2(3) . . . . ?
C7 C6 C16 C15 137.0(2) . . . . ?
C5 C6 C16 C17 137.3(2) . . . . ?
C7 C6 C16 C17 -43.5(3) . . . . ?
C15 C16 C17 C18 -3.6(4) . . . . ?
C6 C16 C17 C18 177.0(2) . . . . ?
C16 C17 C18 C19 2.4(4) . . . . ?
C17 C18 C19 C20 -179.6(2) . . . . ?
C17 C18 C19 C13 3.2(4) . . . . ?
C14 C13 C19 C18 -5.8(4) . . . . ?
C12 C13 C19 C18 175.7(2) . . . . ?
C14 C13 C19 C20 176.6(2) . . . . ?
C12 C13 C19 C20 -1.9(2) . . . . ?
N1 C11 C20 C19 174.47(19) . . . . ?
C12 C11 C20 C19 -2.0(2) . . . . ?
N1 C11 C20 C30 -10.5(3) . . . . ?
C12 C11 C20 C30 173.0(2) . . . . ?
C18 C19 C20 C11 -175.3(2) . . . . ?
C13 C19 C20 C11 2.3(2) . . . . ?
C18 C19 C20 C30 9.5(3) . . . . ?
C13 C19 C20 C30 -172.89(19) . . . . ?
C22 O2 C21 O1 0.2(3) . . . . ?
C22 O2 C21 C2 -179.97(17) . . . . ?
C1 C2 C21 O1 168.7(2) . . . . ?
C3 C2 C21 O1 -9.6(3) . . . . ?
C1 C2 C21 O2 -11.1(3) . . . . ?
C3 C2 C21 O2 170.60(18) . . . . ?
C21 O2 C22 C23 -178.73(18) . . . . ?
C25 O4 C24 O3 1.6(3) . . . . ?
C25 O4 C24 C10 -179.33(18) . . . . ?
C1 C10 C24 O3 -162.4(2) . . . . ?
C9 C10 C24 O3 19.1(4) . . . . ?
C1 C10 C24 O4 18.6(3) . . . . ?
C9 C10 C24 O4 -159.94(19) . . . . ?
C24 O4 C25 C26 -166.29(19) . . . . ?
C28 O6 C27 O5 -8.7(3) . . . . ?
C28 O6 C27 C12 170.4(2) . . . . ?
C11 C12 C27 O5 -176.4(2) . . . . ?
C13 C12 C27 O5 8.1(4) . . . . ?
C11 C12 C27 O6 4.5(3) . . . . ?
C13 C12 C27 O6 -171.0(2) . . . . ?
C27 O6 C28 C29 -92.7(3) . . . . ?
C31 O8 C30 O7 3.5(3) . . . . ?
C31 O8 C30 C20 -174.0(2) . . . . ?
C11 C20 C30 O7 168.6(2) . . . . ?
C19 C20 C30 O7 -17.2(3) . . . . ?
C11 C20 C30 O8 -14.0(3) . . . . ?
C19 C20 C30 O8 160.25(19) . . . . ?
C30 O8 C31 C32 -175.8(2) . . . . ?
C10' C1' C2' C3' -0.1(2) . . . . ?
C10' C1' C2' C21' 178.63(19) . . . . ?
C1' C2' C3' C4' -179.8(2) . . . . ?
C21' C2' C3' C4' 1.6(3) . . . . ?
C1' C2' C3' C9' 0.1(2) . . . . ?
C21' C2' C3' C9' -178.56(19) . . . . ?
C2' C3' C4' C5' -179.9(2) . . . . ?
C9' C3' C4' C5' 0.2(4) . . . . ?
C3' C4' C5' C6' 0.1(4) . . . . ?
C4' C5' C6' C7' 0.0(4) . . . . ?
C4' C5' C6' C16' -179.4(2) . . . . ?
C5' C6' C7' C8' -0.4(4) . . . . ?
C16' C6' C7' C8' 179.0(2) . . . . ?
C6' C7' C8' C9' 0.5(4) . . . . ?
C7' C8' C9' C10' 179.8(2) . . . . ?
C7' C8' C9' C3' -0.1(4) . . . . ?
C4' C3' C9' C8' -0.3(3) . . . . ?
C2' C3' C9' C8' 179.8(2) . . . . ?
C4' C3' C9' C10' 179.8(2) . . . . ?
C2' C3' C9' C10' -0.1(2) . . . . ?
C2' C1' C10' C9' 0.0(2) . . . . ?
C2' C1' C10' C24' -178.26(19) . . . . ?
C8' C9' C10' C1' -179.8(2) . . . . ?
C3' C9' C10' C1' 0.1(2) . . . . ?
C8' C9' C10' C24' -1.6(3) . . . . ?
C3' C9' C10' C24' 178.30(19) . . . . ?
N1' C11' C12' C13' -179.2(2) . . . . ?
C20' C11' C12' C13' 1.4(2) . . . . ?
N1' C11' C12' C27' 0.6(4) . . . . ?
C20' C11' C12' C27' -178.8(2) . . . . ?
C11' C12' C13' C14' 176.6(2) . . . . ?
C27' C12' C13' C14' -3.3(3) . . . . ?
C11' C12' C13' C19' -1.3(2) . . . . ?
C27' C12' C13' C19' 178.9(2) . . . . ?
C12' C13' C14' C15' -177.5(2) . . . . ?
C19' C13' C14' C15' 0.0(4) . . . . ?
C13' C14' C15' C16' -1.9(4) . . . . ?
C14' C15' C16' C17' 0.9(4) . . . . ?
C14' C15' C16' C6' 179.9(2) . . . . ?
C5' C6' C16' C15' -45.7(3) . . . . ?
C7' C6' C16' C15' 134.8(2) . . . . ?
C5' C6' C16' C17' 133.3(2) . . . . ?
C7' C6' C16' C17' -46.1(3) . . . . ?
C15' C16' C17' C18' 1.7(4) . . . . ?
C6' C16' C17' C18' -177.2(2) . . . . ?
C16' C17' C18' C19' -2.1(4) . . . . ?
C17' C18' C19' C20' 178.2(2) . . . . ?
C17' C18' C19' C13' -0.3(4) . . . . ?
C14' C13' C19' C18' 1.6(3) . . . . ?
C12' C13' C19' C18' 179.4(2) . . . . ?
C14' C13' C19' C20' -177.1(2) . . . . ?
C12' C13' C19' C20' 0.7(2) . . . . ?
N1' C11' C20' C19' 179.67(19) . . . . ?
C12' C11' C20' C19' -0.9(2) . . . . ?
N1' C11' C20' C30' -2.3(3) . . . . ?
C12' C11' C20' C30' 177.1(2) . . . . ?
C18' C19' C20' C11' -178.57(19) . . . . ?
C13' C19' C20' C11' 0.1(2) . . . . ?
C18' C19' C20' C30' 3.4(3) . . . . ?
C13' C19' C20' C30' -177.95(19) . . . . ?
C22' O2' C21' O1' 0.6(3) . . . . ?
C22' O2' C21' C2' -179.00(18) . . . . ?
C1' C2' C21' O1' -177.3(2) . . . . ?
C3' C2' C21' O1' 1.2(4) . . . . ?
C1' C2' C21' O2' 2.4(3) . . . . ?
C3' C2' C21' O2' -179.17(19) . . . . ?
C21' O2' C22' C23' 173.18(19) . . . . ?
C25' O4' C24' O3' -4.3(3) . . . . ?
C25' O4' C24' C10' 174.95(18) . . . . ?
C1' C10' C24' O3' 176.2(2) . . . . ?
C9' C10' C24' O3' -1.7(4) . . . . ?
C1' C10' C24' O4' -3.0(3) . . . . ?
C9' C10' C24' O4' 179.07(19) . . . . ?
C24' O4' C25' C26' 179.73(18) . . . . ?
C28' O6' C27' O5' -3.3(4) . . . . ?
C28' O6' C27' C12' 176.2(3) . . . . ?
C13' C12' C27' O5' -15.9(4) . . . . ?
C11' C12' C27' O5' 164.3(2) . . . . ?
C13' C12' C27' O6' 164.6(2) . . . . ?
C11' C12' C27' O6' -15.2(3) . . . . ?
C27' O6' C28' C29' -144.1(3) . . . . ?
C31' O8' C30' O7' 7.8(3) . . . . ?
C31' O8' C30' C20' -171.59(19) . . . . ?
C11' C20' C30' O7' -169.2(2) . . . . ?
C19' C20' C30' O7' 8.5(3) . . . . ?
C11' C20' C30' O8' 10.2(3) . . . . ?
C19' C20' C30' O8' -172.12(19) . . . . ?
C30' O8' C31' C32' -89.0(3) . . . . ?
