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#$Date: 2023-05-05 05:11:00 +0300 (Fri, 05 May 2023) $
#$Revision: 283291 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/19/7711901.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_7711901
loop_
_publ_author_name
'Ludwig, Stephan'
'Hamann, Friederike M.'
'Helmdach, Kai'
'Villinger, Alexander'
'Seidel, Wolfram W.'
_publ_section_title
;
 Tuning the potential of redox-active diphosphine ligands based on the
 alkyne complexes
 [Tp*W(CO)L{η²-C₂(PPh₂)₂}].
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              326
_journal_page_last               337
_journal_paper_doi               10.1039/d2dt02794a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C51 H54 B N7 O P2 S W, 2(C H2 Cl2)'
_chemical_formula_sum            'C51 H54 B Cl2 N7 O P2 S W'
_chemical_formula_weight         1140.57
_chemical_name_systematic
η2-{bis(diphenylphosphanyl)ethyne}-carbonyl-hydrido{tris(3,4,5-trimethylpyrazolyl)borato}-2-pyridinemethanethiolato-tungsten(II)
_chemical_properties_physical    Air-sensitive
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-08-23 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                100.820(3)
_cell_angle_beta                 94.524(4)
_cell_angle_gamma                113.869(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4082(13)
_cell_length_b                   13.6770(13)
_cell_length_c                   16.9058(16)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.75
_cell_measurement_theta_min      2.25
_cell_volume                     2743.0(5)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            132498
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.000
_diffrn_reflns_theta_min         2.757
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2016/2; Sheldrick, 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane / n-pentane'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_platon_squeeze_details
;
The unit cell contains four dichloromethane molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.834
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         19007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+2.0902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15188
_reflns_number_total             19007
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02794a2.cif
_cod_data_source_block           is_sl509
_cod_depositor_comments
'Adding full bibliography for 7711895--7711909.cif.'
_cod_database_code               7711901
_shelx_shelxl_version_number     2014/7
_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   0.751
_shelx_estimated_absorpt_t_max   0.783
_platon_squeeze_void_probe_radius 1.20
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
W1 W 0.71562(2) 0.54227(2) 0.24358(2) 0.01875(4) Uani 1 1 d . . . . .
B1 B 0.4496(3) 0.4784(3) 0.2474(2) 0.0256(7) Uani 1 1 d . . . . .
H1 H 0.3691 0.4577 0.2477 0.031 Uiso 1 1 calc R U . . .
S1 S 0.84742(6) 0.67989(6) 0.35486(4) 0.02329(14) Uani 1 1 d . . . . .
P1 P 0.71301(7) 0.27074(6) 0.25469(6) 0.02920(17) Uani 1 1 d . . . . .
P2 P 0.91463(7) 0.46026(6) 0.13448(5) 0.02583(16) Uani 1 1 d . . . . .
O1 O 0.8511(2) 0.68063(19) 0.12975(14) 0.0339(5) Uani 1 1 d . . . . .
N1 N 0.6235(2) 0.6506(2) 0.25608(15) 0.0236(5) Uani 1 1 d . . . . .
N2 N 0.5128(2) 0.6038(2) 0.26014(16) 0.0260(5) Uani 1 1 d . . . . .
N3 N 0.60816(19) 0.46866(19) 0.33051(14) 0.0202(5) Uani 1 1 d . . . . .
N4 N 0.49691(19) 0.4438(2) 0.31628(14) 0.0212(5) Uani 1 1 d . . . . .
N5 N 0.5706(2) 0.4560(2) 0.14508(14) 0.0225(5) Uani 1 1 d . . . . .
N6 N 0.4658(2) 0.4254(2) 0.16354(15) 0.0261(5) Uani 1 1 d . . . . .
N7 N 0.9247(3) 0.8417(3) 0.5520(2) 0.0532(10) Uani 1 1 d . . . . .
C1 C 0.7381(2) 0.4002(2) 0.23024(18) 0.0233(6) Uani 1 1 d . . . . .
C2 C 0.8127(2) 0.4675(2) 0.19509(17) 0.0218(5) Uani 1 1 d . . . . .
C3 C 0.8016(3) 0.6305(2) 0.17316(19) 0.0257(6) Uani 1 1 d . . . . .
C4 C 0.6984(3) 0.1802(3) 0.1547(2) 0.0392(9) Uani 1 1 d . . . . .
C5 C 0.7320(4) 0.0972(3) 0.1563(3) 0.0578(12) Uani 1 1 d . . . . .
H5 H 0.7668 0.0938 0.2063 0.069 Uiso 1 1 calc R U . . .
C6 C 0.7152(6) 0.0193(4) 0.0854(5) 0.092(2) Uani 1 1 d . . . . .
H6 H 0.7384 -0.0375 0.0868 0.111 Uiso 1 1 calc R U . . .
C7 C 0.6664(6) 0.0234(4) 0.0144(4) 0.092(2) Uani 1 1 d . . . . .
H7 H 0.6541 -0.0315 -0.0337 0.110 Uiso 1 1 calc R U . . .
C8 C 0.6334(4) 0.1075(4) 0.0103(3) 0.0740(18) Uani 1 1 d . . . . .
H8 H 0.6003 0.1110 -0.0403 0.089 Uiso 1 1 calc R U . . .
C9 C 0.6500(3) 0.1860(3) 0.0819(3) 0.0484(10) Uani 1 1 d . . . . .
H9 H 0.6279 0.2436 0.0805 0.058 Uiso 1 1 calc R U . . .
C10 C 0.5670(3) 0.2098(2) 0.2671(2) 0.0322(7) Uani 1 1 d . . . . .
C11 C 0.5429(3) 0.1521(3) 0.3283(3) 0.0410(9) Uani 1 1 d . . . . .
H11 H 0.6010 0.1502 0.3630 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4330(4) 0.0970(3) 0.3384(3) 0.0519(12) Uani 1 1 d . . . . .
H12 H 0.4169 0.0581 0.3802 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3484(4) 0.0989(3) 0.2886(3) 0.0538(12) Uani 1 1 d . . . . .
H13 H 0.2740 0.0614 0.2959 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3715(3) 0.1550(3) 0.2278(3) 0.0468(10) Uani 1 1 d . . . . .
H14 H 0.3128 0.1564 0.1933 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4811(3) 0.2102(3) 0.2166(2) 0.0376(8) Uani 1 1 d . . . . .
H15 H 0.4963 0.2480 0.1741 0.045 Uiso 1 1 calc R U . . .
C16 C 0.9715(3) 0.3835(3) 0.1864(2) 0.0325(7) Uani 1 1 d . . . . .
C17 C 1.0092(3) 0.4108(4) 0.2695(3) 0.0492(10) Uani 1 1 d . . . . .
H17 H 1.0077 0.4740 0.3032 0.059 Uiso 1 1 calc R U . . .
C18 C 1.0491(4) 0.3469(5) 0.3042(4) 0.0676(15) Uani 1 1 d . . . . .
H18 H 1.0747 0.3661 0.3615 0.081 Uiso 1 1 calc R U . . .
C19 C 1.0513(4) 0.2550(5) 0.2551(5) 0.081(2) Uani 1 1 d . . . . .
H19 H 1.0783 0.2105 0.2785 0.097 Uiso 1 1 calc R U . . .
C20 C 1.0148(4) 0.2285(4) 0.1731(5) 0.0773(18) Uani 1 1 d . . . . .
H20 H 1.0165 0.1654 0.1395 0.093 Uiso 1 1 calc R U . . .
C21 C 0.9755(3) 0.2917(3) 0.1384(3) 0.0524(11) Uani 1 1 d . . . . .
H21 H 0.9509 0.2723 0.0811 0.063 Uiso 1 1 calc R U . . .
C22 C 1.0305(3) 0.5973(3) 0.1613(2) 0.0278(6) Uani 1 1 d . . . . .
C23 C 1.0595(3) 0.6746(3) 0.2359(2) 0.0324(7) Uani 1 1 d . . . . .
H23 H 1.0171 0.6579 0.2780 0.039 Uiso 1 1 calc R U . . .
C24 C 1.1502(3) 0.7755(3) 0.2485(2) 0.0367(8) Uani 1 1 d . . . . .
H24 H 1.1696 0.8278 0.2994 0.044 Uiso 1 1 calc R U . . .
C25 C 1.2124(3) 0.8006(3) 0.1879(3) 0.0427(9) Uani 1 1 d . . . . .
H25 H 1.2738 0.8704 0.1969 0.051 Uiso 1 1 calc R U . . .
C26 C 1.1856(3) 0.7247(3) 0.1143(2) 0.0443(9) Uani 1 1 d . . . . .
H26 H 1.2292 0.7415 0.0728 0.053 Uiso 1 1 calc R U . . .
C27 C 1.0945(3) 0.6234(3) 0.1012(2) 0.0369(8) Uani 1 1 d . . . . .
H27 H 1.0758 0.5714 0.0503 0.044 Uiso 1 1 calc R U . . .
C28 C 0.7886(3) 0.6907(3) 0.4488(2) 0.0392(9) Uani 1 1 d . . . . .
H28A H 0.7071 0.6608 0.4347 0.047 Uiso 1 1 calc R U . . .
H28B H 0.8060 0.6464 0.4830 0.047 Uiso 1 1 calc R U . . .
C29 C 0.8348(3) 0.8085(3) 0.49611(19) 0.0310(7) Uani 1 1 d . . . . .
C30 C 0.7840(4) 0.8749(3) 0.4834(3) 0.0493(10) Uani 1 1 d . . . . .
H30 H 0.7196 0.8479 0.4431 0.059 Uiso 1 1 calc R U . . .
C31 C 0.8288(6) 0.9820(4) 0.5307(4) 0.085(2) Uani 1 1 d . . . . .
H31 H 0.7952 1.0297 0.5236 0.102 Uiso 1 1 calc R U . . .
C32 C 0.9223(6) 1.0181(4) 0.5880(4) 0.107(3) Uani 1 1 d . . . . .
H32 H 0.9548 1.0911 0.6215 0.129 Uiso 1 1 calc R U . . .
C33 C 0.9666(4) 0.9470(5) 0.5953(3) 0.086(2) Uani 1 1 d . . . . .
H33 H 1.0325 0.9732 0.6340 0.103 Uiso 1 1 calc R U . . .
C35 C 0.6510(3) 0.7589(3) 0.26230(19) 0.0294(7) Uani 1 1 d . . . . .
C36 C 0.5588(3) 0.7804(3) 0.2714(2) 0.0382(8) Uani 1 1 d . . . . .
C37 C 0.4728(3) 0.6803(3) 0.2694(2) 0.0363(8) Uani 1 1 d . . . . .
C38 C 0.7640(3) 0.8401(3) 0.2583(2) 0.0326(7) Uani 1 1 d . . . . .
H38A H 0.7736 0.8351 0.2010 0.049 Uiso 1 1 calc R U . . .
H38B H 0.8194 0.8239 0.2876 0.049 Uiso 1 1 calc R U . . .
H38C H 0.7735 0.9146 0.2835 0.049 Uiso 1 1 calc R U . . .
C39 C 0.5551(4) 0.8898(4) 0.2795(3) 0.0641(13) Uani 1 1 d . . . . .
H39A H 0.5842 0.9213 0.2342 0.096 Uiso 1 1 calc R U . . .
H39B H 0.6003 0.9397 0.3315 0.096 Uiso 1 1 calc R U . . .
H39C H 0.4784 0.8801 0.2782 0.096 Uiso 1 1 calc R U . . .
C40 C 0.3546(4) 0.6534(4) 0.2771(3) 0.0534(11) Uani 1 1 d . . . . .
H40A H 0.3069 0.6106 0.2243 0.080 Uiso 1 1 calc R U . . .
H40B H 0.3461 0.7219 0.2940 0.080 Uiso 1 1 calc R U . . .
H40C H 0.3334 0.6103 0.3182 0.080 Uiso 1 1 calc R U . . .
C41 C 0.6239(2) 0.4331(2) 0.39750(18) 0.0224(6) Uani 1 1 d . . . . .
C42 C 0.5260(2) 0.3866(2) 0.42650(18) 0.0236(6) Uani 1 1 d . . . . .
C43 C 0.4474(2) 0.3941(2) 0.37376(18) 0.0234(6) Uani 1 1 d . . . . .
C44 C 0.7334(3) 0.4381(3) 0.4310(2) 0.0276(6) Uani 1 1 d . . . . .
H44A H 0.7296 0.3636 0.4200 0.041 Uiso 1 1 calc R U . . .
H44B H 0.7508 0.4697 0.4902 0.041 Uiso 1 1 calc R U . . .
H44C H 0.7913 0.4842 0.4048 0.041 Uiso 1 1 calc R U . . .
C45 C 0.5103(3) 0.3373(3) 0.4989(2) 0.0318(7) Uani 1 1 d . . . . .
H45A H 0.4386 0.2728 0.4873 0.048 Uiso 1 1 calc R U . . .
H45B H 0.5125 0.3919 0.5465 0.048 Uiso 1 1 calc R U . . .
H45C H 0.5697 0.3147 0.5102 0.048 Uiso 1 1 calc R U . . .
C46 C 0.3261(3) 0.3557(3) 0.3745(2) 0.0341(7) Uani 1 1 d . . . . .
H46A H 0.3123 0.4170 0.4032 0.051 Uiso 1 1 calc R U . . .
H46B H 0.3007 0.2957 0.4026 0.051 Uiso 1 1 calc R U . . .
H46C H 0.2858 0.3293 0.3182 0.051 Uiso 1 1 calc R U . . .
C47 C 0.5577(3) 0.4146(2) 0.06384(18) 0.0255(6) Uani 1 1 d . . . . .
C48 C 0.4450(3) 0.3566(3) 0.03121(19) 0.0295(7) Uani 1 1 d . . . . .
C49 C 0.3893(3) 0.3659(3) 0.0952(2) 0.0314(7) Uani 1 1 d . . . . .
C50 C 0.6516(3) 0.4337(3) 0.01726(19) 0.0318(7) Uani 1 1 d . . . . .
H50A H 0.6227 0.3923 -0.0398 0.048 Uiso 1 1 calc R U . . .
H50B H 0.7031 0.4088 0.0416 0.048 Uiso 1 1 calc R U . . .
H50C H 0.6904 0.5124 0.0195 0.048 Uiso 1 1 calc R U . . .
C51 C 0.3966(3) 0.2992(3) -0.0571(2) 0.0400(8) Uani 1 1 d . . . . .
H51A H 0.4201 0.3529 -0.0908 0.060 Uiso 1 1 calc R U . . .
H51B H 0.3156 0.2649 -0.0638 0.060 Uiso 1 1 calc R U . . .
H51C H 0.4225 0.2423 -0.0744 0.060 Uiso 1 1 calc R U . . .
C52 C 0.2676(3) 0.3239(4) 0.0949(2) 0.0463(10) Uani 1 1 d . . . . .
H52A H 0.2490 0.3863 0.1114 0.069 Uiso 1 1 calc R U . . .
H52B H 0.2466 0.2766 0.1334 0.069 Uiso 1 1 calc R U . . .
H52C H 0.2274 0.2814 0.0398 0.069 Uiso 1 1 calc R 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'
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
C3 W1 C1 108.88(12) . . ?
C3 W1 C2 72.33(12) . . ?
C1 W1 C2 37.30(11) . . ?
C3 W1 N5 91.34(11) . . ?
C1 W1 N5 89.43(10) . . ?
C2 W1 N5 97.49(10) . . ?
C3 W1 N3 168.80(10) . . ?
C1 W1 N3 82.32(10) . . ?
C2 W1 N3 118.75(10) . . ?
N5 W1 N3 88.73(9) . . ?
C3 W1 N1 87.78(11) . . ?
C1 W1 N1 157.95(10) . . ?
C2 W1 N1 158.89(10) . . ?
N5 W1 N1 75.45(9) . . ?
N3 W1 N1 81.40(9) . . ?
C3 W1 S1 86.09(9) . . ?
C1 W1 S1 109.52(8) . . ?
C2 W1 S1 99.92(8) . . ?
N5 W1 S1 160.70(7) . . ?
N3 W1 S1 90.15(6) . . ?
N1 W1 S1 85.32(7) . . ?
N4 B1 N2 108.6(3) . . ?
N4 B1 N6 111.5(3) . . ?
N2 B1 N6 107.0(2) . . ?
N4 B1 H1 109.9 . . ?
N2 B1 H1 109.9 . . ?
N6 B1 H1 109.9 . . ?
C28 S1 W1 112.20(12) . . ?
C1 P1 C10 105.97(15) . . ?
C1 P1 C4 103.05(16) . . ?
C10 P1 C4 97.80(16) . . ?
C2 P2 C16 101.23(15) . . ?
C2 P2 C22 106.73(14) . . ?
C16 P2 C22 101.37(15) . . ?
C35 N1 N2 105.6(3) . . ?
C35 N1 W1 135.5(2) . . ?
N2 N1 W1 118.88(18) . . ?
C37 N2 N1 110.7(3) . . ?
C37 N2 B1 128.7(3) . . ?
N1 N2 B1 120.4(2) . . ?
C41 N3 N4 105.6(2) . . ?
C41 N3 W1 134.5(2) . . ?
N4 N3 W1 119.80(17) . . ?
C43 N4 N3 109.4(2) . . ?
C43 N4 B1 130.1(3) . . ?
N3 N4 B1 120.4(2) . . ?
C47 N5 N6 106.3(2) . . ?
C47 N5 W1 133.6(2) . . ?
N6 N5 W1 119.89(18) . . ?
C49 N6 N5 110.1(3) . . ?
C49 N6 B1 128.8(3) . . ?
N5 N6 B1 119.8(2) . . ?
C29 N7 C33 116.1(5) . . ?
C2 C1 P1 135.1(2) . . ?
C2 C1 W1 72.39(18) . . ?
P1 C1 W1 151.63(17) . . ?
C1 C2 P2 136.6(2) . . ?
C1 C2 W1 70.31(18) . . ?
P2 C2 W1 152.59(17) . . ?
O1 C3 W1 178.3(3) . . ?
C9 C4 C5 119.8(4) . . ?
C9 C4 P1 124.1(3) . . ?
C5 C4 P1 116.0(4) . . ?
C6 C5 C4 120.1(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.4(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.9(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 118.7(6) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C4 C9 C8 120.0(5) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C15 C10 C11 119.1(3) . . ?
C15 C10 P1 124.5(3) . . ?
C11 C10 P1 116.2(3) . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.3(4) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C21 118.7(4) . . ?
C17 C16 P2 124.3(3) . . ?
C21 C16 P2 117.1(3) . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.8(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 120.5(5) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C27 C22 C23 118.8(3) . . ?
C27 C22 P2 115.4(2) . . ?
C23 C22 P2 125.8(2) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 121.0(3) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 S1 110.5(2) . . ?
C29 C28 H28A 109.5 . . ?
S1 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
S1 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
N7 C29 C30 123.2(4) . . ?
N7 C29 C28 115.5(4) . . ?
C30 C29 C28 121.2(4) . . ?
C29 C30 C31 118.6(5) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C32 C31 C30 119.0(6) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C33 C32 C31 117.9(4) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
N7 C33 C32 125.1(6) . . ?
N7 C33 H33 117.5 . . ?
C32 C33 H33 117.5 . . ?
N1 C35 C36 110.1(3) . . ?
N1 C35 C38 123.3(3) . . ?
C36 C35 C38 126.5(3) . . ?
C37 C36 C35 105.8(3) . . ?
C37 C36 C39 127.8(4) . . ?
C35 C36 C39 126.4(4) . . ?
N2 C37 C36 107.8(3) . . ?
N2 C37 C40 122.6(3) . . ?
C36 C37 C40 129.6(3) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 111.2(3) . . ?
N3 C41 C44 122.9(3) . . ?
C42 C41 C44 125.8(3) . . ?
C43 C42 C41 105.2(3) . . ?
C43 C42 C45 128.1(3) . . ?
C41 C42 C45 126.7(3) . . ?
N4 C43 C42 108.7(3) . . ?
N4 C43 C46 122.4(3) . . ?
C42 C43 C46 128.9(3) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 C48 109.6(3) . . ?
N5 C47 C50 123.9(3) . . ?
C48 C47 C50 126.4(3) . . ?
C49 C48 C47 106.3(3) . . ?
C49 C48 C51 127.8(3) . . ?
C47 C48 C51 125.8(3) . . ?
N6 C49 C48 107.7(3) . . ?
N6 C49 C52 122.8(3) . . ?
C48 C49 C52 129.4(3) . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
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
W1 C3 1.958(3) . ?
W1 C1 2.059(3) . ?
W1 C2 2.084(3) . ?
W1 N5 2.200(2) . ?
W1 N3 2.228(2) . ?
W1 N1 2.274(2) . ?
W1 S1 2.3789(7) . ?
B1 N4 1.522(4) . ?
B1 N2 1.537(4) . ?
B1 N6 1.540(4) . ?
B1 H1 1.0000 . ?
S1 C28 1.836(3) . ?
P1 C1 1.798(3) . ?
P1 C10 1.839(3) . ?
P1 C4 1.842(4) . ?
P2 C2 1.794(3) . ?
P2 C16 1.828(4) . ?
P2 C22 1.830(3) . ?
O1 C3 1.160(4) . ?
N1 C35 1.354(4) . ?
N1 N2 1.371(3) . ?
N2 C37 1.347(4) . ?
N3 C41 1.348(4) . ?
N3 N4 1.379(3) . ?
N4 C43 1.353(4) . ?
N5 C47 1.352(4) . ?
N5 N6 1.375(3) . ?
N6 C49 1.354(4) . ?
N7 C29 1.330(5) . ?
N7 C33 1.345(6) . ?
C1 C2 1.325(4) . ?
C4 C9 1.377(6) . ?
C4 C5 1.384(6) . ?
C5 C6 1.380(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.343(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.382(5) . ?
C10 C11 1.396(5) . ?
C11 C12 1.399(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 C21 1.385(5) . ?
C17 C18 1.384(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.362(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.369(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.386(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.385(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.500(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.373(6) . ?
C30 C31 1.385(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.371(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.348(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C35 C36 1.394(5) . ?
C35 C38 1.489(5) . ?
C36 C37 1.379(5) . ?
C36 C39 1.499(5) . ?
C37 C40 1.498(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.382(4) . ?
C41 C44 1.502(4) . ?
C42 C43 1.375(4) . ?
C42 C45 1.494(4) . ?
C43 C46 1.495(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.396(4) . ?
C47 C50 1.497(4) . ?
C48 C49 1.378(5) . ?
C48 C51 1.504(4) . ?
C49 C52 1.494(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
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
C35 N1 N2 C37 -0.6(3) . . . . ?
W1 N1 N2 C37 178.5(2) . . . . ?
C35 N1 N2 B1 174.5(3) . . . . ?
W1 N1 N2 B1 -6.4(3) . . . . ?
N4 B1 N2 C37 -121.4(3) . . . . ?
N6 B1 N2 C37 118.2(3) . . . . ?
N4 B1 N2 N1 64.5(3) . . . . ?
N6 B1 N2 N1 -56.0(3) . . . . ?
C41 N3 N4 C43 -0.1(3) . . . . ?
W1 N3 N4 C43 176.30(18) . . . . ?
C41 N3 N4 B1 176.4(3) . . . . ?
W1 N3 N4 B1 -7.2(3) . . . . ?
N2 B1 N4 C43 119.2(3) . . . . ?
N6 B1 N4 C43 -123.2(3) . . . . ?
N2 B1 N4 N3 -56.5(3) . . . . ?
N6 B1 N4 N3 61.1(3) . . . . ?
C47 N5 N6 C49 0.1(3) . . . . ?
W1 N5 N6 C49 -175.0(2) . . . . ?
C47 N5 N6 B1 -167.6(3) . . . . ?
W1 N5 N6 B1 17.2(3) . . . . ?
N4 B1 N6 C49 127.0(3) . . . . ?
N2 B1 N6 C49 -114.4(3) . . . . ?
N4 B1 N6 N5 -67.8(3) . . . . ?
N2 B1 N6 N5 50.8(3) . . . . ?
C10 P1 C1 C2 -159.3(3) . . . . ?
C4 P1 C1 C2 -57.2(4) . . . . ?
C10 P1 C1 W1 37.6(4) . . . . ?
C4 P1 C1 W1 139.8(4) . . . . ?
P1 C1 C2 P2 14.9(6) . . . . ?
W1 C1 C2 P2 -173.5(3) . . . . ?
P1 C1 C2 W1 -171.6(3) . . . . ?
C16 P2 C2 C1 -41.1(4) . . . . ?
C22 P2 C2 C1 -146.8(3) . . . . ?
C16 P2 C2 W1 152.2(3) . . . . ?
C22 P2 C2 W1 46.6(4) . . . . ?
C1 P1 C4 C9 -35.4(3) . . . . ?
C10 P1 C4 C9 73.0(3) . . . . ?
C1 P1 C4 C5 149.3(3) . . . . ?
C10 P1 C4 C5 -102.3(3) . . . . ?
C9 C4 C5 C6 -1.3(6) . . . . ?
P1 C4 C5 C6 174.3(4) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C5 C6 C7 C8 1.2(9) . . . . ?
C6 C7 C8 C9 -1.4(8) . . . . ?
C5 C4 C9 C8 1.1(6) . . . . ?
P1 C4 C9 C8 -174.1(3) . . . . ?
C7 C8 C9 C4 0.2(6) . . . . ?
C1 P1 C10 C15 42.2(3) . . . . ?
C4 P1 C10 C15 -63.8(3) . . . . ?
C1 P1 C10 C11 -143.1(3) . . . . ?
C4 P1 C10 C11 110.8(3) . . . . ?
C15 C10 C11 C12 -0.9(5) . . . . ?
P1 C10 C11 C12 -175.8(3) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C11 C10 C15 C14 1.2(5) . . . . ?
P1 C10 C15 C14 175.7(3) . . . . ?
C13 C14 C15 C10 -0.8(5) . . . . ?
C2 P2 C16 C17 -51.3(3) . . . . ?
C22 P2 C16 C17 58.6(3) . . . . ?
C2 P2 C16 C21 128.2(3) . . . . ?
C22 P2 C16 C21 -122.0(3) . . . . ?
C21 C16 C17 C18 -0.7(6) . . . . ?
P2 C16 C17 C18 178.7(3) . . . . ?
C16 C17 C18 C19 0.1(7) . . . . ?
C17 C18 C19 C20 0.3(7) . . . . ?
C18 C19 C20 C21 -0.1(8) . . . . ?
C19 C20 C21 C16 -0.5(7) . . . . ?
C17 C16 C21 C20 0.9(6) . . . . ?
P2 C16 C21 C20 -178.6(3) . . . . ?
C2 P2 C22 C27 -154.1(3) . . . . ?
C16 P2 C22 C27 100.3(3) . . . . ?
C2 P2 C22 C23 26.9(3) . . . . ?
C16 P2 C22 C23 -78.6(3) . . . . ?
C27 C22 C23 C24 0.6(5) . . . . ?
P2 C22 C23 C24 179.5(3) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C24 C25 C26 C27 1.0(6) . . . . ?
C23 C22 C27 C26 -0.3(6) . . . . ?
P2 C22 C27 C26 -179.4(3) . . . . ?
C25 C26 C27 C22 -0.5(6) . . . . ?
W1 S1 C28 C29 -143.3(2) . . . . ?
C33 N7 C29 C30 -1.8(5) . . . . ?
C33 N7 C29 C28 -179.6(3) . . . . ?
S1 C28 C29 N7 -91.9(3) . . . . ?
S1 C28 C29 C30 90.3(4) . . . . ?
N7 C29 C30 C31 0.4(6) . . . . ?
C28 C29 C30 C31 178.1(3) . . . . ?
C29 C30 C31 C32 0.4(6) . . . . ?
C30 C31 C32 C33 0.2(8) . . . . ?
C29 N7 C33 C32 2.5(7) . . . . ?
C31 C32 C33 N7 -1.7(8) . . . . ?
N2 N1 C35 C36 0.9(3) . . . . ?
W1 N1 C35 C36 -178.0(2) . . . . ?
N2 N1 C35 C38 -178.2(3) . . . . ?
W1 N1 C35 C38 2.9(5) . . . . ?
N1 C35 C36 C37 -0.8(4) . . . . ?
C38 C35 C36 C37 178.2(3) . . . . ?
N1 C35 C36 C39 -179.4(4) . . . . ?
C38 C35 C36 C39 -0.4(6) . . . . ?
N1 N2 C37 C36 0.1(4) . . . . ?
B1 N2 C37 C36 -174.5(3) . . . . ?
N1 N2 C37 C40 -178.9(3) . . . . ?
B1 N2 C37 C40 6.5(6) . . . . ?
C35 C36 C37 N2 0.4(4) . . . . ?
C39 C36 C37 N2 179.0(4) . . . . ?
C35 C36 C37 C40 179.3(4) . . . . ?
C39 C36 C37 C40 -2.1(7) . . . . ?
N4 N3 C41 C42 -0.2(3) . . . . ?
W1 N3 C41 C42 -175.8(2) . . . . ?
N4 N3 C41 C44 176.1(3) . . . . ?
W1 N3 C41 C44 0.5(4) . . . . ?
N3 C41 C42 C43 0.4(3) . . . . ?
C44 C41 C42 C43 -175.8(3) . . . . ?
N3 C41 C42 C45 179.4(3) . . . . ?
C44 C41 C42 C45 3.2(5) . . . . ?
N3 N4 C43 C42 0.3(3) . . . . ?
B1 N4 C43 C42 -175.7(3) . . . . ?
N3 N4 C43 C46 -179.3(3) . . . . ?
B1 N4 C43 C46 4.6(5) . . . . ?
C41 C42 C43 N4 -0.4(3) . . . . ?
C45 C42 C43 N4 -179.4(3) . . . . ?
C41 C42 C43 C46 179.2(3) . . . . ?
C45 C42 C43 C46 0.2(5) . . . . ?
N6 N5 C47 C48 -0.8(3) . . . . ?
W1 N5 C47 C48 173.4(2) . . . . ?
N6 N5 C47 C50 176.8(3) . . . . ?
W1 N5 C47 C50 -9.0(5) . . . . ?
N5 C47 C48 C49 1.2(4) . . . . ?
C50 C47 C48 C49 -176.3(3) . . . . ?
N5 C47 C48 C51 179.5(3) . . . . ?
C50 C47 C48 C51 1.9(5) . . . . ?
N5 N6 C49 C48 0.6(4) . . . . ?
B1 N6 C49 C48 167.0(3) . . . . ?
N5 N6 C49 C52 -177.9(3) . . . . ?
B1 N6 C49 C52 -11.6(5) . . . . ?
C47 C48 C49 N6 -1.1(4) . . . . ?
C51 C48 C49 N6 -179.3(3) . . . . ?
C47 C48 C49 C52 177.3(4) . . . . ?
C51 C48 C49 C52 -0.9(6) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 199 77 ' '
2 -0.099 0.401 0.500 292 98 ' '
