#------------------------------------------------------------------------------
#$Date: 2021-08-26 05:04:31 +0300 (Thu, 26 Aug 2021) $
#$Revision: 268227 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/24/2022431.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022431
loop_
_publ_author_name
'Al-Dabbagh, Areej'
'Guo, Zhifang'
'Junk, Peter'
'Wang, Jun'
_publ_section_title
;
 Synthesis and characterization of a range of antimony(I/III)
 N,N'-bis(2,6-diisopropylphenyl)formamidinate complexes
;
_journal_coeditor_code           EP3019
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621008512
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Sb2 (C25 H35 N2)2], 7C4 H8 O'
_chemical_formula_moiety         'C50 H70 N4 Sb2, 7(C4 H8 O)'
_chemical_formula_sum            'C78 H126 N4 O7 Sb2'
_chemical_formula_weight         1475.32
_chemical_name_systematic
'Bis[μ-N,N'-bis(2,6-diisopropylphenyl)formamidinato]diantimony(I)(2 Sb---Sb) tetrahydrofuran heptasolvate'
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 118.60(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.243(4)
_cell_length_b                   18.997(4)
_cell_length_c                   21.743(4)
_cell_measurement_reflns_used    17952
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      31
_cell_measurement_theta_min      1
_cell_volume                     7704(3)
_computing_cell_refinement
;
XDS (Kabsch, 1993)
;
_computing_data_collection
;
XDS (Kabsch, 1993)
;
_computing_data_reduction
;
XDS (Kabsch, 1993)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009) and
X-SEED (Barbour, 2001)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21388
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.830
_diffrn_reflns_theta_min         1.092
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(XDS; Kabsch, 1993)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.591
_refine_diff_density_min         -3.730
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         21388
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0914
_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)+(0.0266P)²+120.4927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2653
_refine_ls_wR_factor_ref         0.2713
_reflns_number_gt                17952
_reflns_number_total             21388
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ep3019sup1.cif
_cod_data_source_block           1
_cod_database_code               2022431
_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   0.956
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.22335(3) 0.47851(3) 0.78145(3) 0.01868(12) Uani d 1 . .
Sb Sb2 0.28581(3) 0.54143(3) 0.71417(3) 0.01811(12) Uani d 1 . .
N N1 0.1974(4) 0.5904(4) 0.8027(4) 0.0202(13) Uani d 1 . .
N N3 0.2555(3) 0.3755(3) 0.7496(3) 0.0156(11) Uani d 1 . .
C C14 0.2720(4) 0.7104(4) 0.7264(4) 0.0185(14) Uani d 1 . .
N N4 0.3076(3) 0.4285(3) 0.6894(3) 0.0175(12) Uani d 1 . .
C C9 0.1578(4) 0.6003(4) 0.8398(4) 0.0157(13) Uani d 1 . .
C C34 0.2374(4) 0.3099(4) 0.7718(4) 0.0190(14) Uani d 1 . .
C C39 0.3418(4) 0.4185(4) 0.6474(4) 0.0198(15) Uani d 1 . .
C C33 0.1713(5) 0.2793(5) 0.7289(5) 0.0241(16) Uani d 1 . .
C C15 0.3349(4) 0.7455(5) 0.7749(4) 0.0220(15) Uani d 1 . .
C C22 0.2293(4) 0.7376(4) 0.6589(4) 0.0206(15) Uani d 1 . .
C C29 0.2863(4) 0.2806(5) 0.8366(4) 0.0221(15) Uani d 1 . .
C C21 0.2493(5) 0.8015(5) 0.6412(4) 0.0236(16) Uani d 1 . .
H H21 0.220148 0.821288 0.596162 0.028 Uiso calc 1 . .
C C45 0.4096(5) 0.3971(5) 0.5667(5) 0.0296(18) Uani d 1 . .
H H45 0.432986 0.388743 0.539527 0.035 Uiso calc 1 . .
C C13 0.2174(4) 0.6481(4) 0.7824(4) 0.0151(12) Uani d 1 . .
H H13 0.206342 0.692780 0.794395 0.018 Uiso calc 1 . .
C C19 0.3529(5) 0.8077(5) 0.7540(5) 0.0259(17) Uani d 1 . .
H H19 0.395435 0.831552 0.785888 0.031 Uiso calc 1 . .
C C41 0.4616(4) 0.4246(5) 0.7589(4) 0.0233(16) Uani d 1 . .
H H41 0.430718 0.446940 0.776499 0.028 Uiso calc 1 . .
C C8 0.1940(4) 0.6005(4) 0.9135(4) 0.0204(15) Uani d 1 . .
C C23 0.1620(4) 0.7000(5) 0.6039(4) 0.0231(16) Uani d 1 . .
H H23 0.155685 0.655783 0.625307 0.028 Uiso calc 1 . .
C C47 0.3007(5) 0.4116(5) 0.5746(4) 0.0224(15) Uani d 1 . .
C C7 0.1536(5) 0.6100(5) 0.9481(4) 0.0256(17) Uani d 1 . .
H H7 0.177144 0.610399 0.997810 0.031 Uiso calc 1 . .
C C20 0.3109(5) 0.8364(5) 0.6884(5) 0.0277(18) Uani d 1 . .
H H20 0.324236 0.879596 0.675707 0.033 Uiso calc 1 . .
C C40 0.4171(4) 0.4168(4) 0.6804(4) 0.0205(15) Uani d 1 . .
C C10 0.2746(4) 0.5922(5) 0.9556(4) 0.0251(17) Uani d 1 . .
H H10 0.292123 0.575666 0.922847 0.030 Uiso calc 1 . .
C C4 0.0830(4) 0.6080(5) 0.8017(4) 0.0219(15) Uani d 1 . .
C C32 0.1547(5) 0.2162(5) 0.7524(5) 0.032(2) Uani d 1 . .
H H32 0.110141 0.193724 0.723584 0.039 Uiso calc 1 . .
O O1 0.4989(4) 0.6227(5) 0.6569(4) 0.0424(18) Uani d 1 . .
C C35 0.1182(5) 0.3090(5) 0.6579(5) 0.0281(18) Uani d 1 . .
H H35 0.138819 0.353401 0.650319 0.034 Uiso calc 1 . .
C C16 0.3830(4) 0.7169(5) 0.8481(4) 0.0231(16) Uani d 1 . .
H H16 0.357110 0.677258 0.856600 0.028 Uiso calc 1 . .
C C44 0.4496(5) 0.4057(5) 0.6386(5) 0.0257(17) Uani d 1 . .
H H44 0.500413 0.404102 0.659974 0.031 Uiso calc 1 . .
C C31 0.2007(6) 0.1867(5) 0.8154(6) 0.033(2) Uani d 1 . .
H H31 0.188287 0.144281 0.830151 0.040 Uiso calc 1 . .
C C46 0.3353(5) 0.4006(5) 0.5343(5) 0.0277(18) Uani d 1 . .
H H46 0.307883 0.395472 0.484966 0.033 Uiso calc 1 . .
C C28 0.3582(5) 0.3148(5) 0.8844(4) 0.0261(18) Uani d 1 . .
H H28 0.365852 0.353543 0.857654 0.031 Uiso calc 1 . .
C C48 0.2193(5) 0.4177(5) 0.5370(4) 0.0279(18) Uani d 1 . .
H H48 0.203690 0.425308 0.573190 0.034 Uiso calc 1 . .
C C12 0.2967(6) 0.5374(6) 1.0134(6) 0.039(2) Uani d 1 . .
H H12A 0.280538 0.552287 1.046730 0.059 Uiso calc 1 . .
H H12B 0.348975 0.532489 1.037849 0.059 Uiso calc 1 . .
H H12C 0.274677 0.492027 0.992802 0.059 Uiso calc 1 . .
C C5 0.0457(5) 0.6177(5) 0.8394(5) 0.0279(18) Uani d 1 . .
H H5 -0.004898 0.623509 0.814565 0.034 Uiso calc 1 . .
C C17 0.4522(5) 0.6873(6) 0.8525(5) 0.036(2) Uani d 1 . .
H H17A 0.440350 0.649811 0.817735 0.053 Uiso calc 1 . .
H H17B 0.482633 0.668308 0.899485 0.053 Uiso calc 1 . .
H H17C 0.477901 0.725041 0.843015 0.053 Uiso calc 1 . .
C C43 0.4848(5) 0.3522(6) 0.7939(5) 0.032(2) Uani d 1 . .
H H43A 0.442169 0.324568 0.784519 0.048 Uiso calc 1 . .
H H43B 0.514655 0.358327 0.844528 0.048 Uiso calc 1 . .
H H43C 0.512245 0.327596 0.774902 0.048 Uiso calc 1 . .
C C6 0.0802(5) 0.6190(5) 0.9116(5) 0.0274(17) Uani d 1 . .
H H6 0.053766 0.625921 0.936080 0.033 Uiso calc 1 . .
C C36 0.1052(6) 0.2580(7) 0.5981(5) 0.042(3) Uani d 1 . .
H H36A 0.151000 0.246744 0.599750 0.064 Uiso calc 1 . .
H H36B 0.073068 0.279990 0.553053 0.064 Uiso calc 1 . .
H H36C 0.083228 0.214631 0.603416 0.064 Uiso calc 1 . .
C C3 0.0431(5) 0.6058(5) 0.7226(5) 0.0285(19) Uani d 1 . .
H H3 0.078576 0.595273 0.705942 0.034 Uiso calc 1 . .
C C25 0.0950(5) 0.7447(6) 0.5807(5) 0.036(2) Uani d 1 . .
H H25A 0.101849 0.790180 0.563533 0.054 Uiso calc 1 . .
H H25B 0.086261 0.752219 0.620573 0.054 Uiso calc 1 . .
H H25C 0.053863 0.720385 0.543199 0.054 Uiso calc 1 . .
C C11 0.3106(5) 0.6638(6) 0.9856(6) 0.037(2) Uani d 1 . .
H H11A 0.299800 0.696598 0.947067 0.056 Uiso calc 1 . .
H H11B 0.362640 0.657306 1.012974 0.056 Uiso calc 1 . .
H H11C 0.292325 0.682820 1.015899 0.056 Uiso calc 1 . .
C C30 0.2660(5) 0.2193(5) 0.8577(5) 0.0301(19) Uani d 1 . .
H H30 0.297563 0.199330 0.901974 0.036 Uiso calc 1 . .
C C1 0.0085(7) 0.6762(7) 0.6921(6) 0.047(3) Uani d 1 . .
H H1A -0.014148 0.674137 0.640835 0.070 Uiso calc 1 . .
H H1B 0.045097 0.713194 0.709415 0.070 Uiso calc 1 . .
H H1C -0.027961 0.686758 0.706174 0.070 Uiso calc 1 . .
C C42 0.5270(5) 0.4717(6) 0.7801(5) 0.034(2) Uani d 1 . .
H H42A 0.563253 0.446344 0.773188 0.051 Uiso calc 1 . .
H H42B 0.546960 0.484650 0.829613 0.051 Uiso calc 1 . .
H H42C 0.512686 0.514373 0.751304 0.051 Uiso calc 1 . .
C C37 0.0472(5) 0.3269(8) 0.6551(6) 0.049(3) Uani d 1 . .
H H37A 0.028871 0.285428 0.668242 0.074 Uiso calc 1 . .
H H37B 0.012576 0.341475 0.607479 0.074 Uiso calc 1 . .
H H37C 0.054307 0.365402 0.687817 0.074 Uiso calc 1 . .
C C49 0.1944(6) 0.4821(6) 0.4870(6) 0.043(3) Uani d 1 . .
H H49A 0.202004 0.472622 0.446763 0.065 Uiso calc 1 . .
H H49B 0.222084 0.523692 0.512098 0.065 Uiso calc 1 . .
H H49C 0.143302 0.490736 0.470604 0.065 Uiso calc 1 . .
C C51 0.4508(5) 0.6083(6) 0.5853(5) 0.037(2) Uani d 1 . .
H H51A 0.449746 0.557149 0.576158 0.044 Uiso calc 1 . .
H H51B 0.466353 0.633200 0.554906 0.044 Uiso calc 1 . .
C C18 0.4000(6) 0.7719(6) 0.9046(5) 0.036(2) Uani d 1 . .
H H18A 0.434299 0.806009 0.903850 0.053 Uiso calc 1 . .
H H18B 0.420858 0.748970 0.950487 0.053 Uiso calc 1 . .
H H18C 0.355846 0.796382 0.895757 0.053 Uiso calc 1 . .
C C24 0.1718(6) 0.6796(6) 0.5413(5) 0.039(2) Uani d 1 . .
H H24A 0.128597 0.655643 0.506360 0.058 Uiso calc 1 . .
H H24B 0.213112 0.648054 0.556750 0.058 Uiso calc 1 . .
H H24C 0.180064 0.722103 0.520604 0.058 Uiso calc 1 . .
C C53 0.3951(6) 0.6892(7) 0.6266(6) 0.047(3) Uani d 1 . .
H H53A 0.406449 0.734987 0.612530 0.057 Uiso calc 1 . .
H H53B 0.355778 0.695644 0.638299 0.057 Uiso calc 1 . .
C C50 0.1842(6) 0.3495(6) 0.4975(6) 0.042(3) Uani d 1 . .
H H50A 0.132100 0.352864 0.477864 0.064 Uiso calc 1 . .
H H50B 0.202192 0.309611 0.529998 0.064 Uiso calc 1 . .
H H50C 0.196092 0.342534 0.459598 0.064 Uiso calc 1 . .
C C27 0.4199(5) 0.2624(7) 0.9064(6) 0.041(3) Uani d 1 . .
H H27A 0.465644 0.287475 0.931144 0.061 Uiso calc 1 . .
H H27B 0.416783 0.239485 0.864671 0.061 Uiso calc 1 . .
H H27C 0.416738 0.226825 0.937416 0.061 Uiso calc 1 . .
C C26 0.3575(6) 0.3473(7) 0.9481(6) 0.045(3) Uani d 1 . .
H H26A 0.349618 0.310327 0.975145 0.068 Uiso calc 1 . .
H H26B 0.318846 0.382097 0.932671 0.068 Uiso calc 1 . .
H H26C 0.403597 0.370348 0.977515 0.068 Uiso calc 1 . .
C C54 0.4604(6) 0.6570(6) 0.6868(6) 0.039(2) Uani d 1 . .
H H54A 0.490307 0.693977 0.720124 0.047 Uiso calc 1 . .
H H54B 0.446047 0.622782 0.712169 0.047 Uiso calc 1 . .
C C52 0.3763(6) 0.6337(7) 0.5701(6) 0.046(3) Uani d 1 . .
H H52A 0.349765 0.654438 0.522601 0.055 Uiso calc 1 . .
H H52B 0.347683 0.595081 0.574773 0.055 Uiso calc 1 . .
O O3 0.2151(4) 0.6908(4) 0.3398(4) 0.0374(16) Uani d 1 . .
C C59 0.1826(6) 0.6475(6) 0.2781(5) 0.036(2) Uani d 1 . .
H H59A 0.219921 0.624798 0.270002 0.043 Uiso calc 1 . .
H H59B 0.151527 0.676314 0.236588 0.043 Uiso calc 1 . .
C C60 0.1391(6) 0.5930(6) 0.2909(6) 0.039(2) Uani d 1 . .
H H60A 0.168308 0.551085 0.314685 0.047 Uiso calc 1 . .
H H60B 0.097051 0.578269 0.246553 0.047 Uiso calc 1 . .
C C62 0.1753(7) 0.6833(7) 0.3765(7) 0.049(3) Uani d 1 . .
H H62A 0.155203 0.729299 0.379676 0.059 Uiso calc 1 . .
H H62B 0.206926 0.666042 0.424656 0.059 Uiso calc 1 . .
C C61 0.1163(7) 0.6319(8) 0.3377(8) 0.055(3) Uani d 1 . .
H H61A 0.070180 0.656564 0.309579 0.066 Uiso calc 1 . .
H H61B 0.111228 0.599153 0.370427 0.066 Uiso calc 1 . .
O O2 0.2883(4) 0.4722(4) 0.3713(4) 0.0389(17) Uani d 1 . .
C C55 0.3320(5) 0.5289(5) 0.4162(5) 0.034(2) Uani d 1 . .
H H55A 0.339729 0.522965 0.464562 0.041 Uiso calc 1 . .
H H55B 0.309041 0.575150 0.398059 0.041 Uiso calc 1 . .
C C57 0.3771(6) 0.5013(6) 0.3386(6) 0.040(2) Uani d 1 . .
H H57A 0.359651 0.542174 0.306463 0.048 Uiso calc 1 . .
H H57B 0.415627 0.477245 0.333416 0.048 Uiso calc 1 . .
C C58 0.3169(7) 0.4515(8) 0.3265(6) 0.050(3) Uani d 1 . .
H H58A 0.279021 0.453607 0.276913 0.059 Uiso calc 1 . .
H H58B 0.335088 0.402635 0.337202 0.059 Uiso calc 1 . .
C C56 0.4021(5) 0.5231(6) 0.4141(5) 0.036(2) Uani d 1 . .
H H56A 0.433722 0.486925 0.447372 0.043 Uiso calc 1 . .
H H56B 0.427658 0.568687 0.425042 0.043 Uiso calc 1 . .
O O4 0.2908(5) 0.2781(4) 0.1397(5) 0.050(2) Uani d 1 . .
C C63 0.3139(6) 0.3279(6) 0.1976(6) 0.038(2) Uani d 1 . .
H H63A 0.354877 0.308858 0.240461 0.046 Uiso calc 1 . .
H H63B 0.274211 0.338679 0.207783 0.046 Uiso calc 1 . .
C C66 0.3421(7) 0.2863(6) 0.1152(7) 0.044(3) Uani d 1 . .
H H66A 0.320806 0.272459 0.065320 0.052 Uiso calc 1 . .
H H66B 0.384734 0.256526 0.142892 0.052 Uiso calc 1 . .
C C64 0.3354(6) 0.3919(5) 0.1723(7) 0.042(3) Uani d 1 . .
H H64A 0.373494 0.418118 0.212040 0.051 Uiso calc 1 . .
H H64B 0.293868 0.423481 0.146531 0.051 Uiso calc 1 . .
C C65 0.3628(6) 0.3641(5) 0.1243(6) 0.037(2) Uani d 1 . .
H H65A 0.415462 0.369741 0.145775 0.045 Uiso calc 1 . .
H H65B 0.339846 0.388842 0.078675 0.045 Uiso calc 1 . .
O O5 0.0665(5) 0.4351(4) 0.0876(5) 0.048(2) Uani d 1 . .
C C67 0.0422(6) 0.5033(6) 0.0959(6) 0.043(2) Uani d 1 . .
H H67A 0.039368 0.505606 0.140041 0.051 Uiso calc 1 . .
H H67B -0.005756 0.513814 0.056212 0.051 Uiso calc 1 . .
C C68 0.0976(6) 0.5545(6) 0.0976(6) 0.042(2) Uani d 1 . .
H H68A 0.082397 0.574128 0.050412 0.050 Uiso calc 1 . .
H H68B 0.104831 0.593730 0.130325 0.050 Uiso calc 1 . .
C C69 0.1656(7) 0.5118(7) 0.1225(9) 0.061(4) Uani d 1 . .
H H69A 0.204036 0.529785 0.167598 0.073 Uiso calc 1 . .
H H69B 0.182695 0.512034 0.087386 0.073 Uiso calc 1 . .
C C70 0.1413(7) 0.4375(7) 0.1309(8) 0.056(3) Uani d 1 . .
H H70A 0.164989 0.401210 0.116388 0.067 Uiso calc 1 . .
H H70B 0.153660 0.428906 0.180300 0.067 Uiso calc 1 . .
N N2 0.2527(3) 0.6449(3) 0.7456(3) 0.0161(11) Uani d 1 . .
C C38 0.2879(4) 0.3723(4) 0.7110(4) 0.0196(14) Uani d 1 . .
H H38 0.297473 0.327349 0.698229 0.024 Uiso calc 1 . .
C C2 -0.0137(7) 0.5483(7) 0.6954(7) 0.054(3) Uani d 1 . .
H H2A -0.049917 0.558432 0.709897 0.081 Uiso calc 1 . .
H H2B 0.008828 0.502801 0.714665 0.081 Uiso calc 1 . .
H H2C -0.036554 0.546744 0.644164 0.081 Uiso calc 1 . .
O O6 -0.0257(5) 0.6404(6) 0.1282(5) 0.059(2) Uani d 1 . .
C C74 -0.0743(9) 0.6172(13) 0.1532(8) 0.091(7) Uani d 1 . .
H H74A -0.062794 0.641231 0.197747 0.110 Uiso calc 1 . .
H H74B -0.069243 0.565799 0.161920 0.110 Uiso calc 1 . .
C C73 -0.1476(9) 0.6338(13) 0.1003(9) 0.089(6) Uani d 1 . .
H H73A -0.162626 0.680601 0.108631 0.107 Uiso calc 1 . .
H H73B -0.181883 0.597724 0.098742 0.107 Uiso calc 1 . .
C C71 -0.0680(6) 0.6630(7) 0.0577(6) 0.045(3) Uani d 1 . .
H H71A -0.047582 0.645377 0.028125 0.054 Uiso calc 1 . .
H H71B -0.069871 0.715066 0.055140 0.054 Uiso calc 1 . .
C C72 -0.1410(8) 0.6333(10) 0.0337(8) 0.072(5) Uani d 1 . .
H H72A -0.144779 0.584934 0.015402 0.086 Uiso calc 1 . .
H H72B -0.178280 0.663175 -0.003017 0.086 Uiso calc 1 . .
O O7 0.4958(13) 0.4876(16) 0.9475(10) 0.078(7) Uani d 0.5 A -1
C C75 0.4385(11) 0.5291(13) 0.9504(9) 0.040(5) Uani d 0.5 A -1
H H75A 0.397544 0.498688 0.942555 0.048 Uiso calc 0.5 A -1
H H75B 0.421320 0.566809 0.914567 0.048 Uiso calc 0.5 A -1
C C76 0.4734(10) 0.5601(9) 1.0235(10) 0.037(4) Uani d 0.5 A -1
H H76A 0.437161 0.573768 1.037618 0.045 Uiso calc 0.5 A -1
H H76B 0.503251 0.601553 1.027136 0.045 Uiso calc 0.5 A -1
C C77 0.5193(14) 0.4984(13) 1.0672(9) 0.043(4) Uani d 0.5 A -1
H H77A 0.560199 0.515099 1.111464 0.052 Uiso calc 0.5 A -1
H H77B 0.490481 0.464875 1.078356 0.052 Uiso calc 0.5 A -1
C C78 0.5451(13) 0.4647(14) 1.0194(11) 0.042(5) Uani d 0.5 A -1
H H78A 0.594595 0.480016 1.033167 0.050 Uiso calc 0.5 A -1
H H78B 0.544570 0.412757 1.022832 0.050 Uiso calc 0.5 A -1
O O8 0.0606(14) 0.5003(14) 0.5577(12) 0.103(9) Uani d 0.5 B -1
C C79 0.0122(18) 0.5582(12) 0.5231(16) 0.060(6) Uani d 0.5 B -1
H H79A 0.038749 0.602699 0.528984 0.072 Uiso calc 0.5 B -1
H H79B -0.022426 0.564487 0.540905 0.072 Uiso calc 0.5 B -1
C C80 -0.026(2) 0.5341(15) 0.4461(15) 0.110(12) Uani d 0.5 B -1
H H80A 0.005213 0.540172 0.423783 0.132 Uiso calc 0.5 B -1
H H80B -0.071802 0.558563 0.418147 0.132 Uiso calc 0.5 B -1
C C81 -0.0360(16) 0.4557(15) 0.4580(18) 0.085(10) Uani d 0.5 B -1
H H81A -0.070443 0.449379 0.476059 0.102 Uiso calc 0.5 B -1
H H81B -0.051411 0.427342 0.414917 0.102 Uiso calc 0.5 B -1
C C82 0.0414(14) 0.4385(10) 0.5138(12) 0.051(5) Uani d 0.5 B -1
H H82A 0.043285 0.395507 0.540338 0.061 Uiso calc 0.5 B -1
H H82B 0.073067 0.432406 0.492446 0.061 Uiso calc 0.5 B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Sb1 Sb2 . . 85.80(15) ?
N3 Sb1 Sb2 . . 85.34(15) ?
N3 Sb1 N1 . . 171.1(2) y
N4 Sb2 Sb1 . . 85.44(15) ?
N2 Sb2 Sb1 . . 85.23(15) ?
N2 Sb2 N4 . . 170.6(2) y
C9 N1 Sb1 . . 119.9(5) ?
C13 N1 Sb1 . . 123.5(5) ?
C13 N1 C9 . . 116.7(7) ?
C34 N3 Sb1 . . 118.0(5) ?
C38 N3 Sb1 . . 123.7(5) ?
C38 N3 C34 . . 118.3(6) ?
C15 C14 N2 . . 119.5(7) ?
C22 C14 C15 . . 120.9(7) ?
C22 C14 N2 . . 119.5(7) ?
C39 N4 Sb2 . . 119.6(5) ?
C38 N4 Sb2 . . 122.4(5) ?
C38 N4 C39 . . 118.0(7) ?
C8 C9 N1 . . 119.7(7) ?
C4 C9 N1 . . 119.1(7) ?
C4 C9 C8 . . 121.2(7) ?
C33 C34 N3 . . 118.6(7) ?
C33 C34 C29 . . 122.2(7) ?
C29 C34 N3 . . 119.2(7) ?
C47 C39 N4 . . 120.3(7) ?
C47 C39 C40 . . 121.0(7) ?
C40 C39 N4 . . 118.7(7) ?
C34 C33 C32 . . 117.4(8) ?
C34 C33 C35 . . 123.2(8) ?
C32 C33 C35 . . 119.3(8) ?
C14 C15 C16 . . 122.3(7) ?
C19 C15 C14 . . 118.0(7) ?
C19 C15 C16 . . 119.7(8) ?
C14 C22 C23 . . 122.6(7) ?
C21 C22 C14 . . 118.6(8) ?
C21 C22 C23 . . 118.8(7) ?
C34 C29 C28 . . 122.4(7) ?
C30 C29 C34 . . 117.7(8) ?
C30 C29 C28 . . 119.9(8) ?
C22 C21 H21 . . 119.5 ?
C20 C21 C22 . . 121.0(8) ?
C20 C21 H21 . . 119.5 ?
C44 C45 H45 . . 120.0 ?
C44 C45 C46 . . 120.0(8) ?
C46 C45 H45 . . 120.0 ?
N1 C13 H13 . . 119.2 ?
N1 C13 N2 . . 121.7(7) ?
N2 C13 H13 . . 119.2 ?
C15 C19 H19 . . 118.9 ?
C20 C19 C15 . . 122.2(8) ?
C20 C19 H19 . . 118.9 ?
C40 C41 H41 . . 107.7 ?
C40 C41 C43 . . 110.6(7) ?
C40 C41 C42 . . 112.7(7) ?
C43 C41 H41 . . 107.7 ?
C42 C41 H41 . . 107.7 ?
C42 C41 C43 . . 110.3(7) ?
C9 C8 C10 . . 122.2(7) ?
C7 C8 C9 . . 118.1(7) ?
C7 C8 C10 . . 119.7(7) ?
C22 C23 H23 . . 108.1 ?
C25 C23 C22 . . 111.9(7) ?
C25 C23 H23 . . 108.1 ?
C24 C23 C22 . . 109.9(8) ?
C24 C23 H23 . . 108.1 ?
C24 C23 C25 . . 110.7(8) ?
C39 C47 C48 . . 122.2(7) ?
C46 C47 C39 . . 119.4(8) ?
C46 C47 C48 . . 118.5(7) ?
C8 C7 H7 . . 119.2 ?
C6 C7 C8 . . 121.6(8) ?
C6 C7 H7 . . 119.2 ?
C21 C20 H20 . . 120.4 ?
C19 C20 C21 . . 119.3(8) ?
C19 C20 H20 . . 120.4 ?
C39 C40 C41 . . 121.2(7) ?
C44 C40 C39 . . 117.9(7) ?
C44 C40 C41 . . 120.9(7) ?
C8 C10 H10 . . 107.5 ?
C8 C10 C12 . . 112.5(8) ?
C8 C10 C11 . . 110.7(8) ?
C12 C10 H10 . . 107.5 ?
C12 C10 C11 . . 111.1(8) ?
C11 C10 H10 . . 107.5 ?
C9 C4 C3 . . 121.8(7) ?
C5 C4 C9 . . 117.8(7) ?
C5 C4 C3 . . 120.3(8) ?
C33 C32 H32 . . 119.1 ?
C31 C32 C33 . . 121.9(9) ?
C31 C32 H32 . . 119.1 ?
C51 O1 C54 . . 108.6(8) ?
C33 C35 H35 . . 108.0 ?
C33 C35 C36 . . 111.8(8) ?
C36 C35 H35 . . 108.0 ?
C37 C35 C33 . . 111.3(8) ?
C37 C35 H35 . . 108.0 ?
C37 C35 C36 . . 109.6(8) ?
C15 C16 H16 . . 108.0 ?
C15 C16 C17 . . 109.8(7) ?
C17 C16 H16 . . 108.0 ?
C18 C16 C15 . . 112.3(8) ?
C18 C16 H16 . . 108.0 ?
C18 C16 C17 . . 110.6(8) ?
C45 C44 C40 . . 121.7(8) ?
C45 C44 H44 . . 119.2 ?
C40 C44 H44 . . 119.2 ?
C32 C31 H31 . . 120.4 ?
C32 C31 C30 . . 119.3(8) ?
C30 C31 H31 . . 120.4 ?
C45 C46 C47 . . 120.0(8) ?
C45 C46 H46 . . 120.0 ?
C47 C46 H46 . . 120.0 ?
C29 C28 H28 . . 107.8 ?
C29 C28 C27 . . 111.5(8) ?
C29 C28 C26 . . 110.6(8) ?
C27 C28 H28 . . 107.8 ?
C26 C28 H28 . . 107.8 ?
C26 C28 C27 . . 111.1(8) ?
C47 C48 H48 . . 107.9 ?
C47 C48 C49 . . 110.8(8) ?
C47 C48 C50 . . 110.9(8) ?
C49 C48 H48 . . 107.9 ?
C50 C48 H48 . . 107.9 ?
C50 C48 C49 . . 111.3(8) ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12B . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C4 C5 H5 . . 119.1 ?
C6 C5 C4 . . 121.8(8) ?
C6 C5 H5 . . 119.1 ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17B . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43B . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C7 C6 C5 . . 119.4(8) ?
C7 C6 H6 . . 120.3 ?
C5 C6 H6 . . 120.3 ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36B . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C4 C3 H3 . . 108.0 ?
C4 C3 C1 . . 111.4(9) ?
C4 C3 C2 . . 111.7(8) ?
C1 C3 H3 . . 108.0 ?
C1 C3 C2 . . 109.5(9) ?
C2 C3 H3 . . 108.0 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25B . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11B . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C29 C30 H30 . . 119.3 ?
C31 C30 C29 . . 121.5(8) ?
C31 C30 H30 . . 119.3 ?
C3 C1 H1A . . 109.5 ?
C3 C1 H1B . . 109.5 ?
C3 C1 H1C . . 109.5 ?
H1A C1 H1B . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42B . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C35 C37 H37A . . 109.5 ?
C35 C37 H37B . . 109.5 ?
C35 C37 H37C . . 109.5 ?
H37A C37 H37B . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C48 C49 H49A . . 109.5 ?
C48 C49 H49B . . 109.5 ?
C48 C49 H49C . . 109.5 ?
H49A C49 H49B . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
O1 C51 H51A . . 110.2 ?
O1 C51 H51B . . 110.2 ?
O1 C51 C52 . . 107.7(8) ?
H51A C51 H51B . . 108.5 ?
C52 C51 H51A . . 110.2 ?
C52 C51 H51B . . 110.2 ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24B . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
H53A C53 H53B . . 109.3 ?
C54 C53 H53A . . 111.5 ?
C54 C53 H53B . . 111.5 ?
C54 C53 C52 . . 101.4(9) ?
C52 C53 H53A . . 111.5 ?
C52 C53 H53B . . 111.5 ?
C48 C50 H50A . . 109.5 ?
C48 C50 H50B . . 109.5 ?
C48 C50 H50C . . 109.5 ?
H50A C50 H50B . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C28 C27 H27A . . 109.5 ?
C28 C27 H27B . . 109.5 ?
C28 C27 H27C . . 109.5 ?
H27A C27 H27B . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C28 C26 H26A . . 109.5 ?
C28 C26 H26B . . 109.5 ?
C28 C26 H26C . . 109.5 ?
H26A C26 H26B . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
O1 C54 C53 . . 106.3(9) ?
O1 C54 H54A . . 110.5 ?
O1 C54 H54B . . 110.5 ?
C53 C54 H54A . . 110.5 ?
C53 C54 H54B . . 110.5 ?
H54A C54 H54B . . 108.7 ?
C51 C52 H52A . . 111.5 ?
C51 C52 H52B . . 111.5 ?
C53 C52 C51 . . 101.5(8) ?
C53 C52 H52A . . 111.5 ?
C53 C52 H52B . . 111.5 ?
H52A C52 H52B . . 109.3 ?
C62 O3 C59 . . 108.5(8) ?
O3 C59 H59A . . 110.4 ?
O3 C59 H59B . . 110.4 ?
O3 C59 C60 . . 106.6(8) ?
H59A C59 H59B . . 108.6 ?
C60 C59 H59A . . 110.4 ?
C60 C59 H59B . . 110.4 ?
C59 C60 H60A . . 111.3 ?
C59 C60 H60B . . 111.3 ?
C59 C60 C61 . . 102.1(9) ?
H60A C60 H60B . . 109.2 ?
C61 C60 H60A . . 111.3 ?
C61 C60 H60B . . 111.3 ?
O3 C62 H62A . . 110.1 ?
O3 C62 H62B . . 110.1 ?
O3 C62 C61 . . 108.2(9) ?
H62A C62 H62B . . 108.4 ?
C61 C62 H62A . . 110.1 ?
C61 C62 H62B . . 110.1 ?
C60 C61 H61A . . 110.9 ?
C60 C61 H61B . . 110.9 ?
C62 C61 C60 . . 104.4(9) ?
C62 C61 H61A . . 110.9 ?
C62 C61 H61B . . 110.9 ?
H61A C61 H61B . . 108.9 ?
C58 O2 C55 . . 108.6(8) ?
O2 C55 H55A . . 110.9 ?
O2 C55 H55B . . 110.9 ?
O2 C55 C56 . . 104.3(8) ?
H55A C55 H55B . . 108.9 ?
C56 C55 H55A . . 110.9 ?
C56 C55 H55B . . 110.9 ?
H57A C57 H57B . . 109.4 ?
C58 C57 H57A . . 111.6 ?
C58 C57 H57B . . 111.6 ?
C58 C57 C56 . . 100.8(9) ?
C56 C57 H57A . . 111.6 ?
C56 C57 H57B . . 111.6 ?
O2 C58 C57 . . 108.1(9) ?
O2 C58 H58A . . 110.1 ?
O2 C58 H58B . . 110.1 ?
C57 C58 H58A . . 110.1 ?
C57 C58 H58B . . 110.1 ?
H58A C58 H58B . . 108.4 ?
C55 C56 C57 . . 102.3(8) ?
C55 C56 H56A . . 111.3 ?
C55 C56 H56B . . 111.3 ?
C57 C56 H56A . . 111.3 ?
C57 C56 H56B . . 111.3 ?
H56A C56 H56B . . 109.2 ?
C66 O4 C63 . . 104.5(8) ?
O4 C63 H63A . . 110.9 ?
O4 C63 H63B . . 110.9 ?
O4 C63 C64 . . 104.2(8) ?
H63A C63 H63B . . 108.9 ?
C64 C63 H63A . . 110.9 ?
C64 C63 H63B . . 110.9 ?
O4 C66 H66A . . 110.5 ?
O4 C66 H66B . . 110.5 ?
O4 C66 C65 . . 106.2(8) ?
H66A C66 H66B . . 108.7 ?
C65 C66 H66A . . 110.5 ?
C65 C66 H66B . . 110.5 ?
C63 C64 H64A . . 110.8 ?
C63 C64 H64B . . 110.8 ?
C63 C64 C65 . . 104.9(8) ?
H64A C64 H64B . . 108.8 ?
C65 C64 H64A . . 110.8 ?
C65 C64 H64B . . 110.8 ?
C66 C65 H65A . . 110.9 ?
C66 C65 H65B . . 110.9 ?
C64 C65 C66 . . 104.2(8) ?
C64 C65 H65A . . 110.9 ?
C64 C65 H65B . . 110.9 ?
H65A C65 H65B . . 108.9 ?
C70 O5 C67 . . 104.2(9) ?
O5 C67 H67A . . 110.7 ?
O5 C67 H67B . . 110.7 ?
O5 C67 C68 . . 105.1(9) ?
H67A C67 H67B . . 108.8 ?
C68 C67 H67A . . 110.7 ?
C68 C67 H67B . . 110.7 ?
C67 C68 H68A . . 110.7 ?
C67 C68 H68B . . 110.7 ?
H68A C68 H68B . . 108.8 ?
C69 C68 C67 . . 105.2(10) ?
C69 C68 H68A . . 110.7 ?
C69 C68 H68B . . 110.7 ?
C68 C69 H69A . . 111.3 ?
C68 C69 H69B . . 111.3 ?
C68 C69 C70 . . 102.5(10) ?
H69A C69 H69B . . 109.2 ?
C70 C69 H69A . . 111.3 ?
C70 C69 H69B . . 111.3 ?
O5 C70 C69 . . 106.6(11) ?
O5 C70 H70A . . 110.4 ?
O5 C70 H70B . . 110.4 ?
C69 C70 H70A . . 110.4 ?
C69 C70 H70B . . 110.4 ?
H70A C70 H70B . . 108.6 ?
C14 N2 Sb2 . . 118.9(5) ?
C13 N2 Sb2 . . 123.8(5) ?
C13 N2 C14 . . 117.3(6) ?
N3 C38 H38 . . 118.5 ?
N4 C38 N3 . . 123.0(7) ?
N4 C38 H38 . . 118.5 ?
C3 C2 H2A . . 109.5 ?
C3 C2 H2B . . 109.5 ?
C3 C2 H2C . . 109.5 ?
H2A C2 H2B . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C71 O6 C74 . . 107.5(10) ?
O6 C74 H74A . . 109.9 ?
O6 C74 H74B . . 109.9 ?
O6 C74 C73 . . 108.7(12) ?
H74A C74 H74B . . 108.3 ?
C73 C74 H74A . . 109.9 ?
C73 C74 H74B . . 109.9 ?
C74 C73 H73A . . 111.5 ?
C74 C73 H73B . . 111.5 ?
C74 C73 C72 . . 101.5(13) ?
H73A C73 H73B . . 109.3 ?
C72 C73 H73A . . 111.5 ?
C72 C73 H73B . . 111.5 ?
O6 C71 H71A . . 110.5 ?
O6 C71 H71B . . 110.5 ?
O6 C71 C72 . . 106.1(10) ?
H71A C71 H71B . . 108.7 ?
C72 C71 H71A . . 110.5 ?
C72 C71 H71B . . 110.5 ?
C73 C72 H72A . . 111.2 ?
C73 C72 H72B . . 111.2 ?
C71 C72 C73 . . 102.7(13) ?
C71 C72 H72A . . 111.2 ?
C71 C72 H72B . . 111.2 ?
H72A C72 H72B . . 109.1 ?
C78 O7 C75 . . 107.2(13) ?
O7 C75 H75A . . 110.8 ?
O7 C75 H75B . . 110.8 ?
O7 C75 C76 . . 104.7(13) ?
H75A C75 H75B . . 108.9 ?
C76 C75 H75A . . 110.8 ?
C76 C75 H75B . . 110.8 ?
C75 C76 H76A . . 111.5 ?
C75 C76 H76B . . 111.5 ?
C75 C76 C77 . . 101.6(11) ?
H76A C76 H76B . . 109.3 ?
C77 C76 H76A . . 111.5 ?
C77 C76 H76B . . 111.5 ?
C76 C77 H77A . . 111.1 ?
C76 C77 H77B . . 111.1 ?
H77A C77 H77B . . 109.1 ?
C78 C77 C76 . . 103.1(11) ?
C78 C77 H77A . . 111.1 ?
C78 C77 H77B . . 111.1 ?
O7 C78 C77 . . 107.1(11) ?
O7 C78 H78A . . 110.3 ?
O7 C78 H78B . . 110.3 ?
C77 C78 H78A . . 110.3 ?
C77 C78 H78B . . 110.3 ?
H78A C78 H78B . . 108.5 ?
C82 O8 C79 . . 111.6(16) ?
O8 C79 H79A . . 111.3 ?
O8 C79 H79B . . 111.3 ?
O8 C79 C80 . . 102.2(15) ?
H79A C79 H79B . . 109.2 ?
C80 C79 H79A . . 111.3 ?
C80 C79 H79B . . 111.3 ?
C79 C80 H80A . . 112.1 ?
C79 C80 H80B . . 112.1 ?
C79 C80 C81 . . 98.5(15) ?
H80A C80 H80B . . 109.7 ?
C81 C80 H80A . . 112.1 ?
C81 C80 H80B . . 112.1 ?
C80 C81 H81A . . 112.0 ?
C80 C81 H81B . . 112.0 ?
H81A C81 H81B . . 109.7 ?
C82 C81 C80 . . 98.7(15) ?
C82 C81 H81A . . 112.0 ?
C82 C81 H81B . . 112.0 ?
O8 C82 C81 . . 101.9(15) ?
O8 C82 H82A . . 111.4 ?
O8 C82 H82B . . 111.4 ?
C81 C82 H82A . . 111.4 ?
C81 C82 H82B . . 111.4 ?
H82A C82 H82B . . 109.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 Sb2 . 2.6808(8) y
Sb1 N1 . 2.299(7) y
Sb1 N3 . 2.287(6) y
Sb2 N2 . 2.301(6) y
Sb2 N4 . 2.313(7) y
N1 C9 . 1.428(9) ?
N1 C13 . 1.324(9) ?
N3 C34 . 1.453(10) ?
N3 C38 . 1.318(9) ?
C14 C15 . 1.413(11) ?
C14 C22 . 1.403(10) ?
C14 N2 . 1.433(10) ?
N4 C39 . 1.424(10) ?
N4 C38 . 1.312(9) ?
C9 C8 . 1.406(10) ?
C9 C4 . 1.405(10) ?
C34 C33 . 1.388(11) ?
C34 C29 . 1.403(11) ?
C39 C47 . 1.401(10) ?
C39 C40 . 1.407(11) ?
C33 C32 . 1.412(13) ?
C33 C35 . 1.520(13) ?
C15 C19 . 1.384(12) ?
C15 C16 . 1.522(11) ?
C22 C21 . 1.401(11) ?
C22 C23 . 1.533(11) ?
C29 C28 . 1.522(12) ?
C29 C30 . 1.393(12) ?
C21 H21 . 0.9500 ?
C21 C20 . 1.386(12) ?
C45 H45 . 0.9500 ?
C45 C44 . 1.387(12) ?
C45 C46 . 1.388(13) ?
C13 H13 . 0.9500 ?
C13 N2 . 1.334(9) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.383(12) ?
C41 H41 . 1.0000 ?
C41 C40 . 1.512(11) ?
C41 C43 . 1.533(13) ?
C41 C42 . 1.525(13) ?
C8 C7 . 1.398(11) ?
C8 C10 . 1.514(11) ?
C23 H23 . 1.0000 ?
C23 C25 . 1.520(12) ?
C23 C24 . 1.521(13) ?
C47 C46 . 1.401(12) ?
C47 C48 . 1.523(12) ?
C7 H7 . 0.9500 ?
C7 C6 . 1.379(12) ?
C20 H20 . 0.9500 ?
C40 C44 . 1.394(11) ?
C10 H10 . 1.0000 ?
C10 C12 . 1.523(13) ?
C10 C11 . 1.543(14) ?
C4 C5 . 1.398(12) ?
C4 C3 . 1.511(12) ?
C32 H32 . 0.9500 ?
C32 C31 . 1.366(14) ?
O1 C51 . 1.421(12) ?
O1 C54 . 1.424(13) ?
C35 H35 . 1.0000 ?
C35 C36 . 1.536(14) ?
C35 C37 . 1.519(14) ?
C16 H16 . 1.0000 ?
C16 C17 . 1.534(12) ?
C16 C18 . 1.518(13) ?
C44 H44 . 0.9500 ?
C31 H31 . 0.9500 ?
C31 C30 . 1.390(14) ?
C46 H46 . 0.9500 ?
C28 H28 . 1.0000 ?
C28 C27 . 1.528(14) ?
C28 C26 . 1.522(14) ?
C48 H48 . 1.0000 ?
C48 C49 . 1.551(14) ?
C48 C50 . 1.535(14) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C5 H5 . 0.9500 ?
C5 C6 . 1.379(13) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
C6 H6 . 0.9500 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
C3 H3 . 1.0000 ?
C3 C1 . 1.518(15) ?
C3 C2 . 1.522(15) ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C30 H30 . 0.9500 ?
C1 H1A . 0.9800 ?
C1 H1B . 0.9800 ?
C1 H1C . 0.9800 ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C37 H37A . 0.9800 ?
C37 H37B . 0.9800 ?
C37 H37C . 0.9800 ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
C51 H51A . 0.9900 ?
C51 H51B . 0.9900 ?
C51 C52 . 1.531(15) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C53 H53A . 0.9900 ?
C53 H53B . 0.9900 ?
C53 C54 . 1.506(16) ?
C53 C52 . 1.521(16) ?
C50 H50A . 0.9800 ?
C50 H50B . 0.9800 ?
C50 H50C . 0.9800 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C54 H54A . 0.9900 ?
C54 H54B . 0.9900 ?
C52 H52A . 0.9900 ?
C52 H52B . 0.9900 ?
O3 C59 . 1.437(12) ?
O3 C62 . 1.421(12) ?
C59 H59A . 0.9900 ?
C59 H59B . 0.9900 ?
C59 C60 . 1.501(14) ?
C60 H60A . 0.9900 ?
C60 H60B . 0.9900 ?
C60 C61 . 1.512(16) ?
C62 H62A . 0.9900 ?
C62 H62B . 0.9900 ?
C62 C61 . 1.491(17) ?
C61 H61A . 0.9900 ?
C61 H61B . 0.9900 ?
O2 C55 . 1.451(12) ?
O2 C58 . 1.429(13) ?
C55 H55A . 0.9900 ?
C55 H55B . 0.9900 ?
C55 C56 . 1.515(14) ?
C57 H57A . 0.9900 ?
C57 H57B . 0.9900 ?
C57 C58 . 1.510(16) ?
C57 C56 . 1.522(15) ?
C58 H58A . 0.9900 ?
C58 H58B . 0.9900 ?
C56 H56A . 0.9900 ?
C56 H56B . 0.9900 ?
O4 C63 . 1.458(13) ?
O4 C66 . 1.432(13) ?
C63 H63A . 0.9900 ?
C63 H63B . 0.9900 ?
C63 C64 . 1.494(15) ?
C66 H66A . 0.9900 ?
C66 H66B . 0.9900 ?
C66 C65 . 1.528(14) ?
C64 H64A . 0.9900 ?
C64 H64B . 0.9900 ?
C64 C65 . 1.513(14) ?
C65 H65A . 0.9900 ?
C65 H65B . 0.9900 ?
O5 C67 . 1.438(14) ?
O5 C70 . 1.407(14) ?
C67 H67A . 0.9900 ?
C67 H67B . 0.9900 ?
C67 C68 . 1.514(16) ?
C68 H68A . 0.9900 ?
C68 H68B . 0.9900 ?
C68 C69 . 1.513(18) ?
C69 H69A . 0.9900 ?
C69 H69B . 0.9900 ?
C69 C70 . 1.544(18) ?
C70 H70A . 0.9900 ?
C70 H70B . 0.9900 ?
C38 H38 . 0.9500 ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
O6 C74 . 1.446(17) ?
O6 C71 . 1.423(14) ?
C74 H74A . 0.9900 ?
C74 H74B . 0.9900 ?
C74 C73 . 1.46(2) ?
C73 H73A . 0.9900 ?
C73 H73B . 0.9900 ?
C73 C72 . 1.52(2) ?
C71 H71A . 0.9900 ?
C71 H71B . 0.9900 ?
C71 C72 . 1.491(18) ?
C72 H72A . 0.9900 ?
C72 H72B . 0.9900 ?
O7 C75 . 1.475(13) ?
O7 C78 . 1.470(14) ?
C75 H75A . 0.9900 ?
C75 H75B . 0.9900 ?
C75 C76 . 1.514(13) ?
C76 H76A . 0.9900 ?
C76 H76B . 0.9900 ?
C76 C77 . 1.530(13) ?
C77 H77A . 0.9900 ?
C77 H77B . 0.9900 ?
C77 C78 . 1.529(13) ?
C78 H78A . 0.9900 ?
C78 H78B . 0.9900 ?
O8 C79 . 1.446(15) ?
O8 C82 . 1.444(14) ?
C79 H79A . 0.9900 ?
C79 H79B . 0.9900 ?
C79 C80 . 1.538(14) ?
C80 H80A . 0.9900 ?
C80 H80B . 0.9900 ?
C80 C81 . 1.546(14) ?
C81 H81A . 0.9900 ?
C81 H81B . 0.9900 ?
C81 C82 . 1.539(14) ?
C82 H82A . 0.9900 ?
C82 H82B . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Sb1 N1 C9 C8 . . . . 84.8(8) ?
Sb1 N1 C9 C4 . . . . -93.6(8) ?
Sb1 N1 C13 N2 . . . . 2.2(11) ?
Sb1 N3 C34 C33 . . . . 88.8(8) ?
Sb1 N3 C34 C29 . . . . -89.3(8) ?
Sb1 N3 C38 N4 . . . . 2.9(11) ?
Sb2 N4 C39 C47 . . . . -91.2(8) ?
Sb2 N4 C39 C40 . . . . 87.8(8) ?
Sb2 N4 C38 N3 . . . . -1.4(11) ?
N1 C9 C8 C7 . . . . -179.7(7) ?
N1 C9 C8 C10 . . . . 1.5(12) ?
N1 C9 C4 C5 . . . . -180.0(8) ?
N1 C9 C4 C3 . . . . 0.2(12) ?
N1 C13 N2 Sb2 . . . . -1.3(10) ?
N1 C13 N2 C14 . . . . -179.9(7) ?
N3 C34 C33 C32 . . . . -178.8(7) ?
N3 C34 C33 C35 . . . . 3.3(12) ?
N3 C34 C29 C28 . . . . -0.6(12) ?
N3 C34 C29 C30 . . . . 177.2(8) ?
C14 C15 C19 C20 . . . . 0.9(13) ?
C14 C15 C16 C17 . . . . 106.7(9) ?
C14 C15 C16 C18 . . . . -129.8(9) ?
C14 C22 C21 C20 . . . . 1.8(13) ?
C14 C22 C23 C25 . . . . 119.4(9) ?
C14 C22 C23 C24 . . . . -117.1(9) ?
N4 C39 C47 C46 . . . . -178.9(8) ?
N4 C39 C47 C48 . . . . 2.8(13) ?
N4 C39 C40 C41 . . . . 0.7(12) ?
N4 C39 C40 C44 . . . . 178.9(8) ?
C9 N1 C13 N2 . . . . -178.0(7) ?
C9 C8 C7 C6 . . . . 0.1(13) ?
C9 C8 C10 C12 . . . . -131.5(9) ?
C9 C8 C10 C11 . . . . 103.6(9) ?
C9 C4 C5 C6 . . . . -0.7(14) ?
C9 C4 C3 C1 . . . . -114.8(10) ?
C9 C4 C3 C2 . . . . 122.4(10) ?
C34 N3 C38 N4 . . . . -178.7(7) ?
C34 C33 C32 C31 . . . . 1.3(14) ?
C34 C33 C35 C36 . . . . 116.2(10) ?
C34 C33 C35 C37 . . . . -120.9(10) ?
C34 C29 C28 C27 . . . . -128.2(9) ?
C34 C29 C28 C26 . . . . 107.6(10) ?
C34 C29 C30 C31 . . . . 2.0(14) ?
C39 N4 C38 N3 . . . . -179.5(7) ?
C39 C47 C46 C45 . . . . -0.5(14) ?
C39 C47 C48 C49 . . . . 116.1(10) ?
C39 C47 C48 C50 . . . . -119.8(10) ?
C39 C40 C44 C45 . . . . 0.5(13) ?
C33 C34 C29 C28 . . . . -178.7(8) ?
C33 C34 C29 C30 . . . . -0.8(12) ?
C33 C32 C31 C30 . . . . -0.2(15) ?
C15 C14 C22 C21 . . . . -1.8(12) ?
C15 C14 C22 C23 . . . . 178.0(8) ?
C15 C14 N2 Sb2 . . . . -95.5(7) ?
C15 C14 N2 C13 . . . . 83.1(9) ?
C15 C19 C20 C21 . . . . -0.9(14) ?
C22 C14 C15 C19 . . . . 0.4(12) ?
C22 C14 C15 C16 . . . . -179.1(8) ?
C22 C14 N2 Sb2 . . . . 82.6(8) ?
C22 C14 N2 C13 . . . . -98.7(9) ?
C22 C21 C20 C19 . . . . -0.5(14) ?
C29 C34 C33 C32 . . . . -0.8(12) ?
C29 C34 C33 C35 . . . . -178.6(8) ?
C21 C22 C23 C25 . . . . -60.8(11) ?
C21 C22 C23 C24 . . . . 62.7(11) ?
C13 N1 C9 C8 . . . . -95.0(9) ?
C13 N1 C9 C4 . . . . 86.6(9) ?
C19 C15 C16 C17 . . . . -72.8(11) ?
C19 C15 C16 C18 . . . . 50.7(11) ?
C41 C40 C44 C45 . . . . 178.7(9) ?
C8 C9 C4 C5 . . . . 1.6(12) ?
C8 C9 C4 C3 . . . . -178.2(8) ?
C8 C7 C6 C5 . . . . 0.7(14) ?
C23 C22 C21 C20 . . . . -178.0(8) ?
C47 C39 C40 C41 . . . . 179.7(8) ?
C47 C39 C40 C44 . . . . -2.1(12) ?
C7 C8 C10 C12 . . . . 49.7(11) ?
C7 C8 C10 C11 . . . . -75.2(10) ?
C40 C39 C47 C46 . . . . 2.1(13) ?
C40 C39 C47 C48 . . . . -176.1(8) ?
C10 C8 C7 C6 . . . . 178.9(9) ?
C4 C9 C8 C7 . . . . -1.3(12) ?
C4 C9 C8 C10 . . . . 179.9(8) ?
C4 C5 C6 C7 . . . . -0.4(14) ?
C32 C33 C35 C36 . . . . -61.6(11) ?
C32 C33 C35 C37 . . . . 61.3(12) ?
C32 C31 C30 C29 . . . . -1.5(15) ?
O1 C51 C52 C53 . . . . 24.0(13) ?
C35 C33 C32 C31 . . . . 179.2(9) ?
C16 C15 C19 C20 . . . . -179.5(9) ?
C44 C45 C46 C47 . . . . -1.1(15) ?
C46 C45 C44 C40 . . . . 1.1(15) ?
C46 C47 C48 C49 . . . . -62.2(11) ?
C46 C47 C48 C50 . . . . 61.9(11) ?
C28 C29 C30 C31 . . . . 179.9(9) ?
C48 C47 C46 C45 . . . . 177.8(9) ?
C5 C4 C3 C1 . . . . 65.3(12) ?
C5 C4 C3 C2 . . . . -57.5(13) ?
C43 C41 C40 C39 . . . . 97.7(9) ?
C43 C41 C40 C44 . . . . -80.4(10) ?
C3 C4 C5 C6 . . . . 179.1(9) ?
C30 C29 C28 C27 . . . . 54.0(11) ?
C30 C29 C28 C26 . . . . -70.2(12) ?
C42 C41 C40 C39 . . . . -138.4(9) ?
C42 C41 C40 C44 . . . . 43.5(11) ?
C51 O1 C54 C53 . . . . -22.1(13) ?
C54 O1 C51 C52 . . . . -1.6(13) ?
C54 C53 C52 C51 . . . . -35.5(12) ?
C52 C53 C54 O1 . . . . 36.5(13) ?
O3 C59 C60 C61 . . . . 31.0(12) ?
O3 C62 C61 C60 . . . . 18.2(15) ?
C59 O3 C62 C61 . . . . 1.4(14) ?
C59 C60 C61 C62 . . . . -29.4(13) ?
C62 O3 C59 C60 . . . . -20.8(12) ?
O2 C55 C56 C57 . . . . 36.7(11) ?
C55 O2 C58 C57 . . . . -5.2(13) ?
C58 O2 C55 C56 . . . . -19.9(12) ?
C58 C57 C56 C55 . . . . -38.5(11) ?
C56 C57 C58 O2 . . . . 27.7(13) ?
O4 C63 C64 C65 . . . . -31.0(12) ?
O4 C66 C65 C64 . . . . 14.8(13) ?
C63 O4 C66 C65 . . . . -34.6(12) ?
C63 C64 C65 C66 . . . . 10.0(13) ?
C66 O4 C63 C64 . . . . 41.1(11) ?
O5 C67 C68 C69 . . . . -24.8(13) ?
C67 O5 C70 C69 . . . . -39.3(15) ?
C67 C68 C69 C70 . . . . 1.6(15) ?
C68 C69 C70 O5 . . . . 22.9(16) ?
C70 O5 C67 C68 . . . . 40.0(12) ?
N2 C14 C15 C19 . . . . 178.6(7) ?
N2 C14 C15 C16 . . . . -0.9(11) ?
N2 C14 C22 C21 . . . . -179.9(7) ?
N2 C14 C22 C23 . . . . -0.1(12) ?
C38 N3 C34 C33 . . . . -89.7(9) ?
C38 N3 C34 C29 . . . . 92.2(9) ?
C38 N4 C39 C47 . . . . 87.0(10) ?
C38 N4 C39 C40 . . . . -94.0(9) ?
O6 C74 C73 C72 . . . . 27(2) ?
O6 C71 C72 C73 . . . . 32.9(17) ?
C74 O6 C71 C72 . . . . -16.7(17) ?
C74 C73 C72 C71 . . . . -36(2) ?
C71 O6 C74 C73 . . . . -7(2) ?
O7 C75 C76 C77 . . . . -40(2) ?
C75 O7 C78 C77 . . . . -4(4) ?
C75 C76 C77 C78 . . . . 36(2) ?
C76 C77 C78 O7 . . . . -20(4) ?
C78 O7 C75 C76 . . . . 28(4) ?
O8 C79 C80 C81 . . . . 41(3) ?
C79 O8 C82 C81 . . . . -17(3) ?
C79 C80 C81 C82 . . . . -51(3) ?
C80 C81 C82 O8 . . . . 42(3) ?
C82 O8 C79 C80 . . . . -16(4) ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.630(2)
2 0.370(2)

_cod_database_fobs_code 2022431
