#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:09:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179014 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/12/4121203.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_4121203
loop_
_publ_author_name
'Gina M. Chiarella'
'F. Albert Cotton'
'Jason C. Durivage'
'Dennis L. Lichtenberger'
'Carlos A. Murillo'
_publ_contact_author_address
;
Departmentof Chemistry, Texas A&M University,P.O. Box 3255, College Station,
Texas 77843-3255, USA
;
_publ_contact_author_email       'murillo@tamu.edu '
_publ_contact_author_name        'Carlos A. Murillo'
_publ_contact_author_phone       979-845-1533
_publ_section_title
;
 Solubilizing the Most Easily Ionized Molecules and Generating Powerful
 Reducing Agents
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17889
_journal_page_last               17896
_journal_paper_doi               10.1021/ja408291k
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C44 H80 N12 W2'
_chemical_formula_sum            'C44 H80 N12 W2'
_chemical_formula_weight         1144.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.441(9)
_cell_angle_beta                 90.278(10)
_cell_angle_gamma                110.086(10)
_cell_formula_units_Z            1
_cell_length_a                   10.197(6)
_cell_length_b                   12.777(8)
_cell_length_c                   13.452(8)
_cell_measurement_reflns_used    2902
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.50
_cell_volume                     1502.6(16)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SMART (Bruker, 2001)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_sigmaI/netI    0.2074
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9272
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.859
_exptl_absorpt_correction_T_max  0.8609
_exptl_absorpt_correction_T_min  0.7739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 2004'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         5.483
_refine_diff_density_min         -2.426
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1541
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                2807
_reflns_number_total             5169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja408291k_si_002_3.cif
_cod_data_source_block           W2(TMhpp)4
_cod_database_code               4121203
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.42726(7) 1.04580(7) 0.01222(5) 0.0349(3) Uani 1 1 d U . .
N2 N 0.6056(12) 0.9891(12) 0.1570(9) 0.040(4) Uani 1 1 d . . .
N3 N 0.5635(14) 1.0899(13) 0.3363(10) 0.044(4) Uani 1 1 d D . .
N6 N 0.1593(12) 0.6640(12) -0.0825(10) 0.040(3) Uani 1 1 d DU . .
C1 C 0.5389(15) 1.0565(14) 0.2223(12) 0.033(4) Uani 1 1 d . A .
C2 C 0.3672(16) 1.1548(16) 0.2507(10) 0.048(5) Uani 1 1 d DU . .
H2A H 0.2692 1.1170 0.2137 0.057 Uiso 1 1 d R A .
H2B H 0.4052 1.2382 0.2546 0.057 Uiso 1 1 d R . .
N5 N 0.4057(12) 0.7809(11) -0.0479(8) 0.030(3) Uani 1 1 d U . .
C4 C 0.520(3) 1.191(2) 0.405(2) 0.032(6) Uani 0.502(14) 1 d PDU A 1
H4A H 0.5822 1.2670 0.4013 0.038 Uiso 0.502(14) 1 calc PR A 1
H4B H 0.5309 1.2007 0.4805 0.038 Uiso 0.502(14) 1 calc PR A 1
C3 C 0.368(2) 1.165(2) 0.3661(15) 0.038(6) Uani 0.502(14) 1 d PDU A 1
C9 C 0.331(10) 1.276(6) 0.432(11) 0.067(15) Uani 0.502(14) 1 d PD A 1
H9A H 0.4142 1.3402 0.4823 0.101 Uiso 0.502(14) 1 calc PR A 1
H9B H 0.2564 1.2527 0.4729 0.101 Uiso 0.502(14) 1 calc PR A 1
H9C H 0.2995 1.3049 0.3833 0.101 Uiso 0.502(14) 1 calc PR A 1
C8 C 0.268(3) 1.039(3) 0.354(3) 0.067(8) Uani 0.502(14) 1 d PD A 1
H8A H 0.3042 0.9777 0.3105 0.100 Uiso 0.502(14) 1 calc PR A 1
H8B H 0.1749 1.0209 0.3188 0.100 Uiso 0.502(14) 1 calc PR A 1
H8C H 0.2611 1.0374 0.4256 0.100 Uiso 0.502(14) 1 calc PR A 1
C4A C 0.470(3) 1.137(3) 0.411(2) 0.032(6) Uani 0.498(14) 1 d PD A 2
H4A1 H 0.5184 1.1803 0.4867 0.038 Uiso 0.498(14) 1 calc PR A 2
H4A2 H 0.3832 1.0695 0.4069 0.038 Uiso 0.498(14) 1 calc PR A 2
C3A C 0.436(3) 1.223(2) 0.3714(15) 0.038(6) Uani 0.498(14) 1 d PD A 2
C9A C 0.317(11) 1.255(7) 0.442(11) 0.067(15) Uani 0.498(14) 1 d P A 2
H9A1 H 0.2994 1.3206 0.4316 0.101 Uiso 0.498(14) 1 calc PR A 2
H9A2 H 0.3498 1.2808 0.5184 0.101 Uiso 0.498(14) 1 calc PR A 2
H9A3 H 0.2304 1.1834 0.4182 0.101 Uiso 0.498(14) 1 calc PR A 2
C8A C 0.567(3) 1.340(2) 0.395(2) 0.067(8) Uani 0.498(14) 1 d PD A 2
H8AA H 0.6378 1.3193 0.3518 0.100 Uiso 0.498(14) 1 calc PR A 2
H8AB H 0.6062 1.3785 0.4715 0.100 Uiso 0.498(14) 1 calc PR A 2
H8AC H 0.5402 1.3967 0.3753 0.100 Uiso 0.498(14) 1 calc PR A 2
N1 N 0.4487(12) 1.0900(11) 0.1854(9) 0.032(3) Uani 1 1 d U A .
C5 C 0.634(3) 1.030(3) 0.381(3) 0.050(8) Uani 0.529(15) 1 d PDU A 1
H5A H 0.5640 0.9531 0.3776 0.060 Uiso 0.529(15) 1 calc PR A 1
H5B H 0.6752 1.0826 0.4570 0.060 Uiso 0.529(15) 1 calc PR A 1
C6 C 0.750(3) 1.004(3) 0.3160(14) 0.039(8) Uani 0.529(15) 1 d PDU A 1
C10 C 0.864(3) 1.128(3) 0.338(3) 0.065(8) Uani 0.529(15) 1 d PD A 1
H10A H 0.9292 1.1184 0.2867 0.098 Uiso 0.529(15) 1 calc PR A 1
H10B H 0.9143 1.1634 0.4118 0.098 Uiso 0.529(15) 1 calc PR A 1
H10C H 0.8198 1.1816 0.3308 0.098 Uiso 0.529(15) 1 calc PR A 1
C11 C 0.812(4) 0.932(3) 0.358(3) 0.049(8) Uani 0.529(15) 1 d PDU A 1
H11A H 0.8415 0.9757 0.4359 0.074 Uiso 0.529(15) 1 calc PR A 1
H11B H 0.8926 0.9238 0.3225 0.074 Uiso 0.529(15) 1 calc PR A 1
H11C H 0.7407 0.8520 0.3413 0.074 Uiso 0.529(15) 1 calc PR A 1
C5A C 0.697(3) 1.089(3) 0.376(3) 0.050(8) Uani 0.471(15) 1 d PD A 2
H5AA H 0.7028 1.1067 0.4536 0.060 Uiso 0.471(15) 1 calc PR A 2
H5AB H 0.7763 1.1519 0.3658 0.060 Uiso 0.471(15) 1 calc PR A 2
C6A C 0.704(3) 0.964(3) 0.3128(15) 0.039(8) Uani 0.471(15) 1 d PD A 2
C11A C 0.849(4) 0.971(4) 0.352(4) 0.049(8) Uani 0.471(15) 1 d PD A 2
H11D H 0.9222 1.0406 0.3460 0.074 Uiso 0.471(15) 1 calc PR A 2
H11E H 0.8630 0.8970 0.3069 0.074 Uiso 0.471(15) 1 calc PR A 2
H11F H 0.8552 0.9814 0.4270 0.074 Uiso 0.471(15) 1 calc PR A 2
C10A C 0.571(3) 0.862(3) 0.314(2) 0.065(8) Uani 0.471(15) 1 d PD A 2
H10D H 0.4917 0.8543 0.2688 0.098 Uiso 0.471(15) 1 calc PR A 2
H10E H 0.5518 0.8809 0.3884 0.098 Uiso 0.471(15) 1 calc PR A 2
H10F H 0.5861 0.7852 0.2867 0.098 Uiso 0.471(15) 1 calc PR A 2
C7 C 0.6982(19) 0.9439(18) 0.1936(12) 0.065(6) Uani 1 1 d DU . .
H7A H 0.7821 0.9559 0.1575 0.078 Uiso 1 1 d R A .
H7B H 0.6494 0.8558 0.1712 0.078 Uiso 1 1 d R . .
C12 C 0.2761(15) 0.7807(14) -0.0511(10) 0.035(4) Uani 1 1 d U B .
C13 C 0.1084(16) 0.8846(15) -0.0193(14) 0.062(6) Uani 1 1 d D . .
H13A H 0.1098 0.9520 0.0483 0.075 Uiso 1 1 d R B .
H13B H 0.0848 0.9034 -0.0796 0.075 Uiso 1 1 d R . .
C15 C 0.023(3) 0.666(3) -0.111(2) 0.036(6) Uani 0.499(14) 1 d PDU B 1
H15A H -0.0511 0.5891 -0.1183 0.044 Uiso 0.499(14) 1 calc PR B 1
H15B H 0.0196 0.6717 -0.1811 0.044 Uiso 0.499(14) 1 calc PR B 1
C14 C -0.004(2) 0.7706(18) -0.0267(18) 0.037(6) Uani 0.499(14) 1 d PDU B 1
C19 C 0.014(3) 0.777(3) 0.089(2) 0.059(7) Uani 0.499(14) 1 d PD B 1
H19A H 0.1062 0.7777 0.1068 0.088 Uiso 0.499(14) 1 calc PR B 1
H19B H -0.0588 0.7068 0.0933 0.088 Uiso 0.499(14) 1 calc PR B 1
H19C H 0.0046 0.8512 0.1404 0.088 Uiso 0.499(14) 1 calc PR B 1
C20 C -0.142(3) 0.766(4) -0.079(3) 0.033(7) Uani 0.499(14) 1 d PDU B 1
H20A H -0.1712 0.8283 -0.0279 0.049 Uiso 0.499(14) 1 calc PR B 1
H20B H -0.2153 0.6864 -0.0979 0.049 Uiso 0.499(14) 1 calc PR B 1
H20C H -0.1258 0.7810 -0.1443 0.049 Uiso 0.499(14) 1 calc PR B 1
C15A C 0.018(2) 0.660(3) -0.063(3) 0.036(6) Uani 0.501(14) 1 d PD B 2
H15C H 0.0072 0.6690 0.0118 0.044 Uiso 0.501(14) 1 calc PR B 2
H15D H -0.0526 0.5816 -0.1127 0.044 Uiso 0.501(14) 1 calc PR B 2
C14A C -0.007(2) 0.7624(18) -0.0805(18) 0.037(6) Uani 0.501(14) 1 d PD B 2
C19A C -0.026(3) 0.729(3) -0.2045(18) 0.059(7) Uani 0.501(14) 1 d PD B 2
H19D H 0.0639 0.7355 -0.2301 0.088 Uiso 0.501(14) 1 calc PR B 2
H19E H -0.0601 0.7854 -0.2186 0.088 Uiso 0.501(14) 1 calc PR B 2
H19F H -0.0941 0.6466 -0.2426 0.088 Uiso 0.501(14) 1 calc PR B 2
C20A C -0.152(3) 0.754(4) -0.044(3) 0.033(7) Uani 0.501(14) 1 d PD B 2
H20D H -0.1416 0.7876 0.0344 0.049 Uiso 0.501(14) 1 calc PR B 2
H20E H -0.2168 0.6698 -0.0744 0.049 Uiso 0.501(14) 1 calc PR B 2
H20F H -0.1898 0.8011 -0.0708 0.049 Uiso 0.501(14) 1 calc PR B 2
N4 N 0.2501(13) 0.8824(12) -0.0223(10) 0.040(3) Uani 1 1 d U B .
C16 C 0.176(3) 0.553(2) -0.096(3) 0.036(7) Uani 0.538(14) 1 d PDU B 1
H16A H 0.0958 0.4834 -0.1473 0.043 Uiso 0.538(14) 1 calc PR B 1
H16B H 0.1780 0.5461 -0.0264 0.043 Uiso 0.538(14) 1 calc PR B 1
C17 C 0.316(3) 0.551(2) -0.1415(18) 0.050(7) Uani 0.538(14) 1 d PDU B 1
C21 C 0.348(6) 0.442(3) -0.134(3) 0.055(9) Uani 0.538(14) 1 d PDU B 1
H21A H 0.4346 0.4395 -0.1626 0.082 Uiso 0.538(14) 1 calc PR B 1
H21B H 0.2704 0.3657 -0.1755 0.082 Uiso 0.538(14) 1 calc PR B 1
H21C H 0.3593 0.4534 -0.0581 0.082 Uiso 0.538(14) 1 calc PR B 1
C22 C 0.293(3) 0.545(2) -0.2591(15) 0.044(6) Uani 0.538(14) 1 d PDU B 1
H22A H 0.2719 0.6143 -0.2555 0.066 Uiso 0.538(14) 1 calc PR B 1
H22B H 0.2150 0.4699 -0.3034 0.066 Uiso 0.538(14) 1 calc PR B 1
H22C H 0.3784 0.5459 -0.2913 0.066 Uiso 0.538(14) 1 calc PR B 1
C16A C 0.194(4) 0.560(3) -0.142(2) 0.036(7) Uani 0.462(14) 1 d PD B 2
H16C H 0.2161 0.5594 -0.2127 0.043 Uiso 0.462(14) 1 calc PR B 2
H16D H 0.1123 0.4851 -0.1544 0.043 Uiso 0.462(14) 1 calc PR B 2
C17A C 0.324(3) 0.565(3) -0.0751(18) 0.050(7) Uani 0.462(14) 1 d PD B 2
C21A C 0.350(6) 0.453(4) -0.163(4) 0.055(9) Uani 0.462(14) 1 d PD B 2
H21D H 0.4298 0.4429 -0.1337 0.082 Uiso 0.462(14) 1 calc PR B 2
H21E H 0.3703 0.4680 -0.2279 0.082 Uiso 0.462(14) 1 calc PR B 2
H21F H 0.2664 0.3795 -0.1815 0.082 Uiso 0.462(14) 1 calc PR B 2
C22A C 0.301(3) 0.581(3) 0.045(2) 0.044(6) Uani 0.462(14) 1 d PD B 2
H22D H 0.2809 0.6547 0.0809 0.066 Uiso 0.462(14) 1 calc PR B 2
H22E H 0.3862 0.5887 0.0837 0.066 Uiso 0.462(14) 1 calc PR B 2
H22F H 0.2225 0.5112 0.0430 0.066 Uiso 0.462(14) 1 calc PR B 2
C18 C 0.4391(16) 0.6756(15) -0.0806(12) 0.046(5) Uani 1 1 d D B .
H18A H 0.4753 0.6732 -0.0141 0.055 Uiso 1 1 d R . .
H18B H 0.5156 0.6826 -0.1244 0.055 Uiso 1 1 d R . .
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'
W W -0.8490 6.8722 '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
N4 W1 W1 92.7(4) . 2_675
N4 W1 N2 87.9(5) . 2_675
W1 W1 N2 92.4(3) 2_675 2_675
N4 W1 N5 175.1(5) . 2_675
W1 W1 N5 92.2(3) 2_675 2_675
N2 W1 N5 91.4(4) 2_675 2_675
N4 W1 N1 92.1(5) . .
W1 W1 N1 92.5(3) 2_675 .
N2 W1 N1 175.1(5) 2_675 .
N5 W1 N1 88.1(4) 2_675 .
C1 N2 C7 124.6(12) . .
C1 N2 W1 116.1(10) . 2_675
C7 N2 W1 119.3(9) . 2_675
C1 N3 C5A 114.5(19) . .
C1 N3 C4 115.4(17) . .
C5A N3 C4 117.3(18) . .
C1 N3 C5 120.7(16) . .
C4 N3 C5 124(2) . .
C1 N3 C4A 122.5(15) . .
C5A N3 C4A 123(2) . .
C5 N3 C4A 110.9(17) . .
C16A N6 C15 120.2(19) . .
C16 N6 C15 122(2) . .
C16A N6 C15A 125(2) . .
C16 N6 C15A 112.4(18) . .
C16A N6 C12 115(2) . .
C16 N6 C12 124.0(17) . .
C15 N6 C12 114.1(18) . .
C15A N6 C12 120.0(16) . .
N1 C1 N2 122.9(13) . .
N1 C1 N3 118.1(12) . .
N2 C1 N3 119.0(13) . .
N1 C2 C3 116.7(15) . .
N1 C2 C3A 111.6(14) . .
N1 C2 H2A 109.1 . .
C3 C2 H2A 108.8 . .
C3A C2 H2A 133.4 . .
N1 C2 H2B 107.5 . .
C3 C2 H2B 107.0 . .
C3A C2 H2B 81.1 . .
H2A C2 H2B 107.3 . .
C12 N5 C18 124.9(13) . .
C12 N5 W1 115.7(10) . 2_675
C18 N5 W1 118.8(9) . 2_675
N3 C4 C3 110.8(19) . .
N3 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
N3 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C2 C3 C4 104.0(19) . .
C2 C3 C9 108(6) . .
C4 C3 C9 109(5) . .
C2 C3 C8 103.9(19) . .
C4 C3 C8 112(2) . .
C9 C3 C8 119(4) . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N3 C4A C3A 104.8(19) . .
N3 C4A H4A1 110.8 . .
C3A C4A H4A1 110.8 . .
N3 C4A H4A2 110.8 . .
C3A C4A H4A2 110.8 . .
H4A1 C4A H4A2 108.9 . .
C4A C3A C2 110.0(18) . .
C4A C3A C8A 112(2) . .
C2 C3A C8A 113.4(16) . .
C4A C3A C9A 103(5) . .
C2 C3A C9A 108(6) . .
C8A C3A C9A 111(3) . .
C3A C9A H9A1 109.5 . .
C3A C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C3A C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C3A C8A H8AA 109.5 . .
C3A C8A H8AB 109.5 . .
H8AA C8A H8AB 109.5 . .
C3A C8A H8AC 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
C1 N1 C2 125.1(11) . .
C1 N1 W1 115.8(9) . .
C2 N1 W1 119.0(9) . .
N3 C5 C6 111(2) . .
N3 C5 H5A 109.5 . .
C6 C5 H5A 109.5 . .
N3 C5 H5B 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
C5 C6 C11 109(2) . .
C5 C6 C7 112(2) . .
C11 C6 C7 114(3) . .
C5 C6 C10 106(3) . .
C11 C6 C10 109(3) . .
C7 C6 C10 106(2) . .
C6 C11 H11A 109.5 . .
C6 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C6 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N3 C5A C6A 110(3) . .
N3 C5A H5AA 109.7 . .
C6A C5A H5AA 109.7 . .
N3 C5A H5AB 109.7 . .
C6A C5A H5AB 109.7 . .
H5AA C5A H5AB 108.2 . .
C7 C6A C5A 107(2) . .
C7 C6A C11A 108(3) . .
C5A C6A C11A 107(2) . .
C7 C6A C10A 104.1(14) . .
C5A C6A C10A 111(3) . .
C11A C6A C10A 119(3) . .
C6A C11A H11D 109.5 . .
C6A C11A H11E 109.5 . .
H11D C11A H11E 109.5 . .
C6A C11A H11F 109.5 . .
H11D C11A H11F 109.5 . .
H11E C11A H11F 109.5 . .
C6A C10A H10D 109.5 . .
C6A C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C6A C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
N2 C7 C6A 115.1(17) . .
N2 C7 C6 115.2(17) . .
N2 C7 H7A 109.3 . .
C6A C7 H7A 123.2 . .
C6 C7 H7A 107.3 . .
N2 C7 H7B 108.5 . .
C6A C7 H7B 90.4 . .
C6 C7 H7B 108.8 . .
H7A C7 H7B 107.4 . .
N4 C12 N5 122.6(14) . .
N4 C12 N6 119.8(13) . .
N5 C12 N6 117.6(14) . .
N4 C13 C14 115.4(16) . .
N4 C13 C14A 114.0(15) . .
N4 C13 H13A 108.4 . .
C14 C13 H13A 109.0 . .
C14A C13 H13A 129.6 . .
N4 C13 H13B 108.0 . .
C14 C13 H13B 108.7 . .
C14A C13 H13B 84.9 . .
H13A C13 H13B 106.9 . .
N6 C15 C14 112.3(19) . .
N6 C15 H15A 109.1 . .
C14 C15 H15A 109.1 . .
N6 C15 H15B 109.1 . .
C14 C15 H15B 109.1 . .
H15A C15 H15B 107.9 . .
C13 C14 C15 108(2) . .
C13 C14 C19 103.2(19) . .
C15 C14 C19 113(2) . .
C13 C14 C20 106(2) . .
C15 C14 C20 104(2) . .
C19 C14 C20 122(2) . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N6 C15A C14A 110(2) . .
N6 C15A H15C 109.7 . .
C14A C15A H15C 109.7 . .
N6 C15A H15D 109.7 . .
C14A C15A H15D 109.7 . .
H15C C15A H15D 108.2 . .
C13 C14A C15A 113(2) . .
C13 C14A C20A 113(2) . .
C15A C14A C20A 103(2) . .
C13 C14A C19A 111.4(15) . .
C15A C14A C19A 108(2) . .
C20A C14A C19A 107(2) . .
C14A C19A H19D 109.5 . .
C14A C19A H19E 109.5 . .
H19D C19A H19E 109.5 . .
C14A C19A H19F 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
C14A C20A H20D 109.5 . .
C14A C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C14A C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
C12 N4 C13 123.3(13) . .
C12 N4 W1 116.5(11) . .
C13 N4 W1 120.1(10) . .
N6 C16 C17 110(2) . .
N6 C16 H16A 109.6 . .
C17 C16 H16A 109.6 . .
N6 C16 H16B 109.6 . .
C17 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
C16 C17 C22 105(2) . .
C16 C17 C18 111(2) . .
C22 C17 C18 103.3(17) . .
C16 C17 C21 109(2) . .
C22 C17 C21 116(2) . .
C18 C17 C21 113(2) . .
C17 C21 H21A 109.5 . .
C17 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C17 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N6 C16A C17A 109(2) . .
N6 C16A H16C 109.8 . .
C17A C16A H16C 109.8 . .
N6 C16A H16D 109.8 . .
C17A C16A H16D 109.8 . .
H16C C16A H16D 108.3 . .
C18 C17A C22A 113.0(17) . .
C18 C17A C16A 100(2) . .
C22A C17A C16A 113(2) . .
C18 C17A C21A 104(3) . .
C22A C17A C21A 125(3) . .
C16A C17A C21A 99(3) . .
C17A C21A H21D 109.5 . .
C17A C21A H21E 109.5 . .
H21D C21A H21E 109.5 . .
C17A C21A H21F 109.5 . .
H21D C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
C17A C22A H22D 109.5 . .
C17A C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
C17A C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
N5 C18 C17A 114.4(16) . .
N5 C18 C17 117.2(15) . .
N5 C18 H18A 106.9 . .
C17A C18 H18A 77.3 . .
C17 C18 H18A 105.9 . .
N5 C18 H18B 109.9 . .
C17A C18 H18B 131.9 . .
C17 C18 H18B 109.3 . .
H18A C18 H18B 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 N4 2.121(13) .
W1 W1 2.1405(18) 2_675
W1 N2 2.147(12) 2_675
W1 N5 2.151(13) 2_675
W1 N1 2.168(11) .
N2 C1 1.343(16) .
N2 C7 1.434(18) .
N2 W1 2.147(12) 2_675
N3 C1 1.421(17) .
N3 C5A 1.46(2) .
N3 C4 1.48(2) .
N3 C5 1.48(2) .
N3 C4A 1.49(2) .
N6 C16A 1.43(2) .
N6 C16 1.43(2) .
N6 C15 1.45(2) .
N6 C15A 1.46(2) .
N6 C12 1.455(19) .
C1 N1 1.305(16) .
C2 N1 1.439(16) .
C2 C3 1.507(16) .
C2 C3A 1.541(15) .
C2 H2A 0.9801 .
C2 H2B 0.9802 .
N5 C12 1.321(16) .
N5 C18 1.409(17) .
N5 W1 2.151(12) 2_675
C4 C3 1.519(16) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C3 C9 1.530(19) .
C3 C8 1.531(17) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 H8C 0.9700 .
C4A C3A 1.531(16) .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C3A C8A 1.548(16) .
C3A C9A 1.61(7) .
C9A H9A1 0.9700 .
C9A H9A2 0.9700 .
C9A H9A3 0.9700 .
C8A H8AA 0.9700 .
C8A H8AB 0.9700 .
C8A H8AC 0.9700 .
C5 C6 1.523(19) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 C11 1.53(2) .
C6 C7 1.526(19) .
C6 C10 1.53(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 H10C 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C5A C6A 1.53(2) .
C5A H5AA 0.9800 .
C5A H5AB 0.9800 .
C6A C7 1.522(19) .
C6A C11A 1.53(2) .
C6A C10A 1.53(2) .
C11A H11D 0.9700 .
C11A H11E 0.9700 .
C11A H11F 0.9700 .
C10A H10D 0.9700 .
C10A H10E 0.9700 .
C10A H10F 0.9700 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C12 N4 1.328(18) .
C13 N4 1.455(18) .
C13 C14 1.479(19) .
C13 C14A 1.500(18) .
C13 H13A 0.9800 .
C13 H13B 0.9801 .
C15 C14 1.501(19) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C14 C19 1.53(2) .
C14 C20 1.542(19) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C15A C14A 1.510(19) .
C15A H15C 0.9800 .
C15A H15D 0.9800 .
C14A C20A 1.542(19) .
C14A C19A 1.55(2) .
C19A H19D 0.9700 .
C19A H19E 0.9700 .
C19A H19F 0.9700 .
C20A H20D 0.9700 .
C20A H20E 0.9700 .
C20A H20F 0.9700 .
C16 C17 1.560(17) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C17 C22 1.567(17) .
C17 C18 1.55(3) .
C17 C21 1.573(18) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C16A C17A 1.567(18) .
C16A H16C 0.9800 .
C16A H16D 0.9800 .
C17A C18 1.53(3) .
C17A C22A 1.571(17) .
C17A C21A 1.579(18) .
C21A H21D 0.9700 .
C21A H21E 0.9700 .
C21A H21F 0.9700 .
C22A H22D 0.9700 .
C22A H22E 0.9700 .
C22A H22F 0.9700 .
C18 H18A 0.9801 .
C18 H18B 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
C7 N2 C1 N1 -175.8(16) .
W1 N2 C1 N1 6.3(18) 2_675
C7 N2 C1 N3 2(2) .
W1 N2 C1 N3 -175.9(10) 2_675
C5A N3 C1 N1 -159(2) .
C4 N3 C1 N1 -19(2) .
C5 N3 C1 N1 164(2) .
C4A N3 C1 N1 14(2) .
C5A N3 C1 N2 23(3) .
C4 N3 C1 N2 163.4(17) .
C5 N3 C1 N2 -14(3) .
C4A N3 C1 N2 -164.4(19) .
C1 N3 C4 C3 53(3) .
C5A N3 C4 C3 -168(3) .
C5 N3 C4 C3 -130(3) .
C4A N3 C4 C3 -59(3) .
N1 C2 C3 C4 41(2) .
C3A C2 C3 C4 -47(2) .
N1 C2 C3 C9 157(4) .
C3A C2 C3 C9 69(3) .
N1 C2 C3 C8 -77(2) .
C3A C2 C3 C8 -164(4) .
N3 C4 C3 C2 -60(3) .
N3 C4 C3 C9 -175(5) .
N3 C4 C3 C8 51(3) .
C1 N3 C4A C3A -41(3) .
C5A N3 C4A C3A 131(3) .
C4 N3 C4A C3A 43(3) .
C5 N3 C4A C3A 166(2) .
N3 C4A C3A C2 57(3) .
N3 C4A C3A C8A -70(3) .
N3 C4A C3A C9A 172(5) .
N1 C2 C3A C4A -51(2) .
C3 C2 C3A C4A 56(3) .
N1 C2 C3A C8A 75(3) .
C3 C2 C3A C8A -179(4) .
N1 C2 C3A C9A -162(4) .
C3 C2 C3A C9A -56(6) .
N2 C1 N1 C2 175.5(15) .
N3 C1 N1 C2 -2(2) .
N2 C1 N1 W1 -5.9(18) .
N3 C1 N1 W1 176.2(10) .
C3 C2 N1 C1 -11(2) .
C3A C2 N1 C1 22(2) .
C3 C2 N1 W1 170.3(13) .
C3A C2 N1 W1 -156.7(11) .
N4 W1 N1 C1 95.4(11) .
W1 W1 N1 C1 2.6(10) 2_675
N5 W1 N1 C1 -89.5(11) 2_675
N4 W1 N1 C2 -85.9(11) .
W1 W1 N1 C2 -178.7(11) 2_675
N5 W1 N1 C2 89.2(11) 2_675
C1 N3 C5 C6 37(3) .
C5A N3 C5 C6 -51(3) .
C4 N3 C5 C6 -140(2) .
C4A N3 C5 C6 -169(2) .
N3 C5 C6 C11 -175(3) .
N3 C5 C6 C7 -48(3) .
N3 C5 C6 C10 67(3) .
C1 N3 C5A C6A -55(3) .
C4 N3 C5A C6A 165(3) .
C5 N3 C5A C6A 54(3) .
C4A N3 C5A C6A 132(3) .
N3 C5A C6A C7 61(3) .
N3 C5A C6A C11A 176(3) .
N3 C5A C6A C10A -52(3) .
C1 N2 C7 C6A 7(2) .
W1 N2 C7 C6A -174.9(13) 2_675
C1 N2 C7 C6 -16(2) .
W1 N2 C7 C6 162.4(14) 2_675
C5A C6A C7 N2 -38(3) .
C11A C6A C7 N2 -152(2) .
C10A C6A C7 N2 80(2) .
C5A C6A C7 C6 58(5) .
C11A C6A C7 C6 -57(6) .
C10A C6A C7 C6 175(8) .
C5 C6 C7 N2 38(3) .
C11 C6 C7 N2 163(2) .
C10 C6 C7 N2 -76(3) .
C5 C6 C7 C6A -56(5) .
C11 C6 C7 C6A 69(6) .
C10 C6 C7 C6A -171(7) .
C18 N5 C12 N4 -178.0(14) .
W1 N5 C12 N4 -7.3(16) 2_675
C18 N5 C12 N6 5.0(19) .
W1 N5 C12 N6 175.7(9) 2_675
C16A N6 C12 N4 162.1(18) .
C16 N6 C12 N4 -168.7(19) .
C15 N6 C12 N4 18(2) .
C15A N6 C12 N4 -12(2) .
C16A N6 C12 N5 -21(2) .
C16 N6 C12 N5 8(2) .
C15 N6 C12 N5 -165.2(16) .
C15A N6 C12 N5 165.4(17) .
C16A N6 C15 C14 169(3) .
C16 N6 C15 C14 137(2) .
C15A N6 C15 C14 60(3) .
C12 N6 C15 C14 -49(3) .
N4 C13 C14 C15 -41(2) .
C14A C13 C14 C15 52(3) .
N4 C13 C14 C19 79(2) .
C14A C13 C14 C19 172(4) .
N4 C13 C14 C20 -152.0(19) .
C14A C13 C14 C20 -59(3) .
N6 C15 C14 C13 60(3) .
N6 C15 C14 C19 -53(3) .
N6 C15 C14 C20 173(3) .
C16A N6 C15A C14A -137(2) .
C16 N6 C15A C14A -164(2) .
C15 N6 C15A C14A -48(3) .
C12 N6 C15A C14A 36(3) .
N4 C13 C14A C15A 42(2) .
C14 C13 C14A C15A -57(3) .
N4 C13 C14A C20A 159(2) .
C14 C13 C14A C20A 60(3) .
N4 C13 C14A C19A -80(2) .
C14 C13 C14A C19A -179(4) .
N6 C15A C14A C13 -51(3) .
N6 C15A C14A C20A -174(2) .
N6 C15A C14A C19A 73(3) .
N5 C12 N4 C13 -176.3(14) .
N6 C12 N4 C13 1(2) .
N5 C12 N4 W1 6.8(17) .
N6 C12 N4 W1 -176.2(9) .
C14 C13 N4 C12 13(2) .
C14A C13 N4 C12 -17(2) .
C14 C13 N4 W1 -170.4(12) .
C14A C13 N4 W1 160.2(13) .
W1 W1 N4 C12 -2.8(10) 2_675
N2 W1 N4 C12 89.5(11) 2_675
N1 W1 N4 C12 -95.5(11) .
W1 W1 N4 C13 -179.8(11) 2_675
N2 W1 N4 C13 -87.5(11) 2_675
N1 W1 N4 C13 87.6(11) .
C16A N6 C16 C17 44(4) .
C15 N6 C16 C17 139(2) .
C15A N6 C16 C17 168(2) .
C12 N6 C16 C17 -34(3) .
N6 C16 C17 C22 -67(3) .
N6 C16 C17 C18 44(3) .
N6 C16 C17 C21 169(3) .
C16 N6 C16A C17A -62(4) .
C15 N6 C16A C17A -164(3) .
C15A N6 C16A C17A -132(3) .
C12 N6 C16A C17A 55(3) .
N6 C16A C17A C18 -68(3) .
N6 C16A C17A C22A 53(3) .
N6 C16A C17A C21A -173(3) .
C12 N5 C18 C17A -24.8(19) .
W1 N5 C18 C17A 164.8(12) 2_675
C12 N5 C18 C17 10(2) .
W1 N5 C18 C17 -160.1(11) 2_675
C22A C17A C18 N5 -68(3) .
C16A C17A C18 N5 52(2) .
C21A C17A C18 N5 154(2) .
C22A C17A C18 C17 -171(5) .
C16A C17A C18 C17 -51(3) .
C21A C17A C18 C17 51(3) .
C16 C17 C18 N5 -35(2) .
C22 C17 C18 N5 77(2) .
C21 C17 C18 N5 -158(2) .
C16 C17 C18 C17A 58(3) .
C22 C17 C18 C17A 170(4) .
C21 C17 C18 C17A -65(4) .
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 0.500 0.500 293 140 ' '
