#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:00:24 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128787.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_7128787
loop_
_publ_author_name
'Frogley, Benjamin J.'
'Hill, Anthony F.'
'Kirk, Ryan M.'
_publ_section_title
;
 Heterocyclic arsinocarbynes via tandem transmetallation.
;
_journal_issue                   70
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8770
_journal_page_last               8773
_journal_paper_doi               10.1039/d1cc03015a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C46 H42 As B N6 O2 W, 0.5(C6 H14)'
_chemical_formula_sum            'C49 H49 As B N6 O2 W'
_chemical_formula_weight         1023.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-09 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.88(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.967(8)
_cell_length_b                   10.063(2)
_cell_length_c                   28.004(6)
_cell_measurement_reflns_used    764
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      17.03
_cell_measurement_theta_min      2.11
_cell_volume                     8942(5)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710762
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58300
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.454
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    3.364
_exptl_absorpt_correction_T_max  0.4346
_exptl_absorpt_correction_T_min  0.2993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.653
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0912P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6266
_reflns_number_total             8947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03015a2.cif
_cod_data_source_block           WCAsC4Ph4
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128785--7128788.cif.
;
_cod_original_cell_volume        8942(4)
_cod_database_code               7128787
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H15(0.068) H24(0.071) H13(0.069) H9(0.071) H12(0.072) H31(0.078)
 H34(0.075) H44(0.072) H11(0.075) H37A(0.095) H37B(0.095) H37C(0.095)
 H39(0.071) H16(0.081) H32A(0.103) H32B(0.103) H32C(0.103) H42A(0.099)
 H42B(0.099) H42C(0.099) H46A(0.101) H46B(0.101) H46C(0.101) H27(0.067)
 H10(0.071) H36A(0.098) H36B(0.098) H36C(0.098) H41A(0.092) H41B(0.092)
 H41C(0.092) H23(0.081) H28(0.074) H30(0.092) H19(0.078) H17(0.089) H29(0.085)
 H20(0.076) H22(0.087) H18(0.089) H21(0.099) H49A(0.121) H49B(0.121)
 H47A(0.179) H47B(0.179) H47C(0.179) H48A(0.143) H48B(0.143)
 Fixed X: H15(0.320913) H24(0.406129) H13(0.23917) H9(0.270056) H12(0.172255)
 H31(0.380208) H34(0.455047) H44(0.380304) H11(0.153421) H37A(0.26108)
 H37B(0.231611) H37C(0.279506) H39(0.215021) H16(0.304397) H32A(0.430781)
 H32B(0.470399) H32C(0.465675) H42A(0.408794) H42B(0.390142) H42C(0.360745)
 H46A(0.330852) H46B(0.369502) H46C(0.376577) H27(0.460209) H10(0.202917)
 H36A(0.406971) H36B(0.415653) H36C(0.369611) H41A(0.266639) H41B(0.224212)
 H41C(0.264193) H23(0.455325) H28(0.516191) H30(0.436288) H19(0.321483)
 H17(0.296619) H29(0.504555) H20(0.409584) H22(0.478968) H18(0.303816)
 H21(0.458521) H49A(0.478924) H49B(0.527339) H47A(0.451848) H47B(0.482821)
 H47C(0.47025) H48A(0.536705) H48B(0.517248)
 Fixed Y: H15(0.436157) H24(0.814166) H13(0.623762) H9(0.74446) H12(0.577422)
 H31(1.115949) H34(1.047342) H44(0.390845) H11(0.611542) H37A(0.981337)
 H37B(1.076592) H37C(1.110899) H39(0.967526) H16(0.229002) H32A(1.175765)
 H32B(1.171183) H32C(1.067823) H42A(0.623896) H42B(0.479638) H42C(0.601635)
 H46A(0.478622) H46B(0.386523) H46C(0.525899) H27(0.811638) H10(0.696792)
 H36A(0.764552) H36B(0.903719) H36C(0.863428) H41A(0.894633) H41B(0.836964)
 H41C(0.745923) H23(0.708992) H28(0.958965) H30(1.262625) H19(0.586554)
 H17(0.199918) H29(1.180128) H20(0.501787) H22(0.500195) H18(0.38055)
 H21(0.397088) H49A(1.425852) H49B(1.416351) H47A(1.631335) H47B(1.748062)
 H47C(1.719427) H48A(1.63938) H48B(1.547774)
 Fixed Z: H15(0.490567) H24(0.71033) H13(0.46968) H9(0.367794) H12(0.378266)
 H31(0.572722) H34(0.341817) H44(0.38824) H11(0.281) H37A(0.342636)
 H37B(0.284624) H37C(0.337681) H39(0.18434) H16(0.504425) H32A(0.433953)
 H32B(0.439403) H32C(0.47631) H42A(0.504211) H42B(0.486083) H42C(0.46738)
 H46A(0.23302) H46B(0.281921) H46C(0.265172) H27(0.663668) H10(0.276197)
 H36A(0.250042) H36B(0.235401) H36C(0.204481) H41A(0.13297) H41B(0.111193)
 H41C(0.147019) H23(0.807018) H28(0.712709) H30(0.619619) H19(0.623303)
 H17(0.577897) H29(0.688816) H20(0.624222) H22(0.812404) H18(0.636269)
 H21(0.720879) H49A(0.444704) H49B(0.501995) H47A(0.373723) H47B(0.392145)
 H47C(0.432967) H48A(0.481161) H48B(0.422482)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.36509(2) 0.90345(3) 0.40794(2) 0.05168(12) Uani 1 1 d . . . . .
As2 As 0.32556(2) 0.90869(7) 0.49432(3) 0.05236(19) Uani 1 1 d . . . . .
N3 N 0.30751(17) 0.9115(5) 0.3081(2) 0.0498(13) Uani 1 1 d . . . . .
N6 N 0.35774(16) 0.6694(6) 0.3261(3) 0.0518(13) Uani 1 1 d . . . . .
N4 N 0.30550(17) 0.8550(6) 0.2613(3) 0.0535(13) Uani 1 1 d . . . . .
O2 O 0.36610(19) 1.2034(6) 0.4401(3) 0.0778(15) Uani 1 1 d . . . . .
N5 N 0.36510(16) 0.6969(6) 0.3808(3) 0.0530(13) Uani 1 1 d . . . . .
N2 N 0.38160(17) 0.8826(6) 0.3110(3) 0.0530(14) Uani 1 1 d . . . . .
N1 N 0.39557(17) 0.9489(6) 0.3650(3) 0.0548(14) Uani 1 1 d . . . . .
O1 O 0.45589(16) 0.8716(7) 0.5414(2) 0.0791(17) Uani 1 1 d . . . . .
C5 C 0.3315(2) 0.6676(7) 0.5439(3) 0.0518(15) Uani 1 1 d . . . . .
C15 C 0.3175(2) 0.4252(7) 0.5200(3) 0.0570(17) Uani 1 1 d . . . . .
H15 H 0.320913 0.436157 0.490567 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3658(2) 1.0947(8) 0.4265(4) 0.0592(17) Uani 1 1 d . . . . .
C14 C 0.3224(2) 0.5333(7) 0.5545(3) 0.0531(16) Uani 1 1 d . . . . .
C24 C 0.4167(2) 0.7313(8) 0.7121(3) 0.0593(17) Uani 1 1 d . . . . .
H24 H 0.406129 0.814166 0.710330 0.071 Uiso 1 1 calc R U . . .
C26 C 0.4136(2) 0.9482(7) 0.6130(3) 0.0523(16) Uani 1 1 d . . . . .
C4 C 0.30476(18) 0.7311(7) 0.4872(3) 0.0503(15) Uani 1 1 d . . . . .
C13 C 0.2320(2) 0.6391(7) 0.4309(3) 0.0573(17) Uani 1 1 d . . . . .
H13 H 0.239170 0.623762 0.469680 0.069 Uiso 1 1 calc R U . . .
C8 C 0.26228(19) 0.6908(7) 0.4293(3) 0.0515(15) Uani 1 1 d . . . . .
C9 C 0.2504(2) 0.7110(7) 0.3701(3) 0.0588(17) Uani 1 1 d . . . . .
H9 H 0.270056 0.744460 0.367794 0.071 Uiso 1 1 calc R U . . .
C40 C 0.2667(2) 0.8742(7) 0.2044(3) 0.0525(16) Uani 1 1 d . . . . .
C7 C 0.3769(2) 0.8577(8) 0.5784(3) 0.0533(16) Uani 1 1 d . . . . .
C6 C 0.3719(2) 0.7354(7) 0.5942(3) 0.0529(15) Uani 1 1 d . . . . .
C12 C 0.1920(2) 0.6108(7) 0.3762(4) 0.0598(18) Uani 1 1 d . . . . .
H12 H 0.172255 0.577422 0.378266 0.072 Uiso 1 1 calc R U . . .
C31 C 0.4076(2) 1.0832(8) 0.6007(4) 0.0652(19) Uani 1 1 d . . . . .
H31 H 0.380208 1.115949 0.572722 0.078 Uiso 1 1 calc R U . . .
C45 C 0.3639(2) 0.5386(8) 0.3236(3) 0.0565(16) Uani 1 1 d . . . . .
C34 C 0.4347(2) 1.0065(8) 0.3407(3) 0.0622(18) Uani 1 1 d . . . . .
H34 H 0.455047 1.047342 0.341817 0.075 Uiso 1 1 calc R U . . .
C44 C 0.3747(2) 0.4803(8) 0.3773(4) 0.0598(17) Uani 1 1 d . . . . .
H44 H 0.380304 0.390845 0.388240 0.072 Uiso 1 1 calc R U . . .
C11 C 0.1806(2) 0.6314(7) 0.3179(4) 0.0626(19) Uani 1 1 d . . . . .
H11 H 0.153421 0.611542 0.281000 0.075 Uiso 1 1 calc R U . . .
C1 C 0.3448(2) 0.8869(7) 0.4482(3) 0.0588(18) Uani 1 1 d . . . . .
C43 C 0.3753(2) 0.5822(7) 0.4115(3) 0.0571(18) Uani 1 1 d . . . . .
C25 C 0.4035(2) 0.6705(8) 0.6567(3) 0.0571(17) Uani 1 1 d . . . . .
C37 C 0.2595(2) 1.0401(8) 0.3142(4) 0.0635(18) Uani 1 1 d . . . . .
H37A H 0.261080 0.981337 0.342636 0.095 Uiso 1 1 calc R U . . .
H37B H 0.231611 1.076592 0.284624 0.095 Uiso 1 1 calc R U . . .
H37C H 0.279506 1.110899 0.337681 0.095 Uiso 1 1 calc R U . . .
C35 C 0.4054(2) 0.9157(7) 0.2974(3) 0.0564(17) Uani 1 1 d . . . . .
C39 C 0.2431(2) 0.9421(8) 0.2148(3) 0.0589(18) Uani 1 1 d . . . . .
H39 H 0.215021 0.967526 0.184340 0.071 Uiso 1 1 calc R U . . .
C16 C 0.3077(2) 0.3007(8) 0.5283(3) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.304397 0.229002 0.504425 0.081 Uiso 1 1 calc R U . . .
C2 C 0.4229(2) 0.8847(8) 0.4929(4) 0.0611(19) Uani 1 1 d . . . . .
C32 C 0.4508(2) 1.1185(8) 0.4381(4) 0.069(2) Uani 1 1 d . . . . .
H32A H 0.430781 1.175765 0.433953 0.103 Uiso 1 1 calc R U . . .
H32B H 0.470399 1.171183 0.439403 0.103 Uiso 1 1 calc R U . . .
H32C H 0.465675 1.067823 0.476310 0.103 Uiso 1 1 calc R U . . .
C33 C 0.42796(19) 1.0260(7) 0.3827(3) 0.0541(16) Uani 1 1 d . . . . .
C42 C 0.3846(2) 0.5708(8) 0.4728(4) 0.066(2) Uani 1 1 d . . . . .
H42A H 0.408794 0.623896 0.504211 0.099 Uiso 1 1 calc R U . . .
H42B H 0.390142 0.479638 0.486083 0.099 Uiso 1 1 calc R U . . .
H42C H 0.360745 0.601635 0.467380 0.099 Uiso 1 1 calc R U . . .
C46 C 0.3598(2) 0.4769(8) 0.2712(4) 0.0674(19) Uani 1 1 d . . . . .
H46A H 0.330852 0.478622 0.233020 0.101 Uiso 1 1 calc R U . . .
H46B H 0.369502 0.386523 0.281921 0.101 Uiso 1 1 calc R U . . .
H46C H 0.376577 0.525899 0.265172 0.101 Uiso 1 1 calc R U . . .
C27 C 0.4550(2) 0.9020(8) 0.6549(3) 0.0556(17) Uani 1 1 d . . . . .
H27 H 0.460209 0.811638 0.663668 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2102(2) 0.6823(7) 0.3151(3) 0.0591(17) Uani 1 1 d . . . . .
H10 H 0.202917 0.696792 0.276197 0.071 Uiso 1 1 calc R U . . .
C38 C 0.2693(2) 0.9655(8) 0.2795(3) 0.0555(16) Uani 1 1 d . . . . .
C36 C 0.3988(2) 0.8564(9) 0.2417(3) 0.0654(19) Uani 1 1 d . . . . .
H36A H 0.406971 0.764552 0.250042 0.098 Uiso 1 1 calc R U . . .
H36B H 0.415653 0.903719 0.235401 0.098 Uiso 1 1 calc R U . . .
H36C H 0.369611 0.863428 0.204481 0.098 Uiso 1 1 calc R U . . .
C41 C 0.2544(2) 0.8345(8) 0.1436(3) 0.0613(18) Uani 1 1 d . . . . .
H41A H 0.266639 0.894633 0.132970 0.092 Uiso 1 1 calc R U . . .
H41B H 0.224212 0.836964 0.111193 0.092 Uiso 1 1 calc R U . . .
H41C H 0.264193 0.745923 0.147019 0.092 Uiso 1 1 calc R U . . .
C23 C 0.4458(2) 0.6668(9) 0.7702(3) 0.068(2) Uani 1 1 d . . . . .
H23 H 0.455325 0.708992 0.807018 0.081 Uiso 1 1 calc R U . . .
C28 C 0.4887(2) 0.9906(8) 0.6838(3) 0.0618(18) Uani 1 1 d . . . . .
H28 H 0.516191 0.958965 0.712709 0.074 Uiso 1 1 calc R U . . .
C30 C 0.4412(3) 1.1723(9) 0.6287(4) 0.076(2) Uani 1 1 d . . . . .
H30 H 0.436288 1.262625 0.619619 0.092 Uiso 1 1 calc R U . . .
C19 C 0.3177(2) 0.5151(9) 0.5990(3) 0.0649(19) Uani 1 1 d . . . . .
H19 H 0.321483 0.586554 0.623303 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3029(3) 0.2835(9) 0.5719(4) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.296619 0.199918 0.577897 0.089 Uiso 1 1 calc R U . . .
C29 C 0.4818(3) 1.1228(9) 0.6701(4) 0.071(2) Uani 1 1 d . . . . .
H29 H 0.504555 1.180128 0.688816 0.085 Uiso 1 1 calc R U . . .
C20 C 0.4189(2) 0.5441(8) 0.6609(4) 0.0636(18) Uani 1 1 d . . . . .
H20 H 0.409584 0.501787 0.624222 0.076 Uiso 1 1 calc R U . . .
C22 C 0.4605(2) 0.5430(9) 0.7736(4) 0.072(2) Uani 1 1 d . . . . .
H22 H 0.478968 0.500195 0.812404 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3076(3) 0.3916(9) 0.6073(4) 0.074(2) Uani 1 1 d . . . . .
H18 H 0.303816 0.380550 0.636269 0.089 Uiso 1 1 calc R U . . .
B1 B 0.3442(2) 0.7826(9) 0.2788(4) 0.0553(18) Uani 1 1 d . . . . .
C21 C 0.4478(3) 0.4800(10) 0.7186(4) 0.083(3) Uani 1 1 d . . . . .
H21 H 0.458521 0.397088 0.720879 0.099 Uiso 1 1 calc R U . . .
C49 C 0.5035(3) 1.4765(12) 0.4786(5) 0.101(3) Uani 1 1 d . . . . .
H49A H 0.478924 1.425852 0.444704 0.121 Uiso 1 1 calc R U . . .
H49B H 0.527339 1.416351 0.501995 0.121 Uiso 1 1 calc R U . . .
C47 C 0.4761(3) 1.6797(13) 0.4083(5) 0.119(4) Uani 1 1 d . . . . .
H47A H 0.451848 1.631335 0.373723 0.179 Uiso 1 1 calc R U . . .
H47B H 0.482821 1.748062 0.392145 0.179 Uiso 1 1 calc R U . . .
H47C H 0.470250 1.719427 0.432967 0.179 Uiso 1 1 calc R U . . .
C48 C 0.5118(4) 1.5892(13) 0.4478(6) 0.119(4) Uani 1 1 d . . . . .
H48A H 0.536705 1.639380 0.481161 0.143 Uiso 1 1 calc R U . . .
H48B H 0.517248 1.547774 0.422482 0.143 Uiso 1 1 calc R U . . .
H1 H 0.3388(19) 0.745(6) 0.239(3) 0.047(16) Uiso 1 1 d . . . . .
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'
As As 0.0499 2.0058 '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'
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
_geom_angle_publ_flag
N3 W1 N5 81.1(2) . . ?
N3 W1 N1 81.5(2) . . ?
N5 W1 N1 83.2(2) . . ?
C3 W1 N3 96.5(3) . . ?
C3 W1 N5 174.4(3) . . ?
C3 W1 N1 91.5(3) . . ?
C3 W1 C2 88.9(3) . . ?
C1 W1 N3 102.8(2) . . ?
C1 W1 N5 103.5(3) . . ?
C1 W1 N1 172.4(3) . . ?
C1 W1 C3 81.9(3) . . ?
C1 W1 C2 87.1(3) . . ?
C2 W1 N3 169.2(2) . . ?
C2 W1 N5 92.7(3) . . ?
C2 W1 N1 89.1(2) . . ?
C4 As2 C7 87.1(3) . . ?
C1 As2 C4 100.6(3) . . ?
C1 As2 C7 99.4(3) . . ?
N4 N3 W1 121.8(4) . . ?
C38 N3 W1 131.2(5) . . ?
C38 N3 N4 107.0(5) . . ?
N5 N6 B1 119.6(6) . . ?
C45 N6 N5 110.0(5) . . ?
C45 N6 B1 130.4(6) . . ?
N3 N4 B1 119.8(5) . . ?
C40 N4 N3 109.7(5) . . ?
C40 N4 B1 130.4(6) . . ?
N6 N5 W1 121.3(4) . . ?
C43 N5 W1 131.7(5) . . ?
C43 N5 N6 106.7(6) . . ?
N1 N2 B1 119.4(5) . . ?
C35 N2 N1 109.5(6) . . ?
C35 N2 B1 131.1(6) . . ?
N2 N1 W1 119.4(4) . . ?
C33 N1 W1 133.9(5) . . ?
C33 N1 N2 106.5(5) . . ?
C4 C5 C14 122.4(6) . . ?
C4 C5 C6 116.7(6) . . ?
C6 C5 C14 120.8(6) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(7) . . ?
C16 C15 H15 119.4 . . ?
O2 C3 W1 175.7(7) . . ?
C15 C14 C5 120.9(6) . . ?
C15 C14 C19 118.7(7) . . ?
C19 C14 C5 120.3(7) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(8) . . ?
C31 C26 C7 120.0(6) . . ?
C31 C26 C27 117.4(7) . . ?
C27 C26 C7 122.5(7) . . ?
C5 C4 As2 109.9(5) . . ?
C5 C4 C8 129.1(6) . . ?
C8 C4 As2 120.3(5) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C8 121.0(7) . . ?
C13 C8 C4 122.4(6) . . ?
C13 C8 C9 117.8(6) . . ?
C9 C8 C4 119.8(6) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(7) . . ?
C10 C9 H9 119.4 . . ?
N4 C40 C39 107.3(6) . . ?
N4 C40 C41 124.3(6) . . ?
C39 C40 C41 128.3(6) . . ?
C26 C7 As2 118.8(5) . . ?
C6 C7 As2 110.2(5) . . ?
C6 C7 C26 130.9(6) . . ?
C5 C6 C25 120.1(6) . . ?
C7 C6 C5 115.3(6) . . ?
C7 C6 C25 124.7(6) . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.8(7) . . ?
C11 C12 H12 119.6 . . ?
C26 C31 H31 118.7 . . ?
C26 C31 C30 122.5(8) . . ?
C30 C31 H31 118.7 . . ?
N6 C45 C44 107.1(6) . . ?
N6 C45 C46 123.5(7) . . ?
C44 C45 C46 129.4(7) . . ?
C35 C34 H34 126.8 . . ?
C35 C34 C33 106.5(6) . . ?
C33 C34 H34 126.8 . . ?
C45 C44 H44 126.9 . . ?
C45 C44 C43 106.3(7) . . ?
C43 C44 H44 126.9 . . ?
C12 C11 H11 120.4 . . ?
C12 C11 C10 119.3(7) . . ?
C10 C11 H11 120.4 . . ?
W1 C1 As2 167.9(4) . . ?
N5 C43 C44 110.0(6) . . ?
N5 C43 C42 122.6(7) . . ?
C44 C43 C42 127.4(7) . . ?
C24 C25 C6 120.9(7) . . ?
C20 C25 C24 118.5(6) . . ?
C20 C25 C6 120.5(6) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
N2 C35 C34 108.8(6) . . ?
N2 C35 C36 122.2(6) . . ?
C34 C35 C36 129.0(7) . . ?
C40 C39 H39 126.5 . . ?
C40 C39 C38 107.1(6) . . ?
C38 C39 H39 126.5 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(8) . . ?
C17 C16 H16 120.1 . . ?
O1 C2 W1 178.8(7) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
N1 C33 C34 108.8(6) . . ?
N1 C33 C32 123.0(6) . . ?
C34 C33 C32 128.2(6) . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(7) . . ?
C28 C27 H27 119.8 . . ?
C9 C10 C11 119.9(7) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
N3 C38 C37 123.0(6) . . ?
N3 C38 C39 108.8(6) . . ?
C39 C38 C37 128.1(6) . . ?
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 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.1(7) . . ?
C22 C23 H23 119.5 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(7) . . ?
C29 C28 H28 119.6 . . ?
C31 C30 H30 120.8 . . ?
C29 C30 C31 118.4(8) . . ?
C29 C30 H30 120.8 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.5(8) . . ?
C18 C19 H19 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(8) . . ?
C18 C17 H17 120.0 . . ?
C28 C29 C30 120.5(8) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C20 H20 119.2 . . ?
C21 C20 C25 121.7(8) . . ?
C21 C20 H20 119.2 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.3(7) . . ?
C21 C22 H22 119.9 . . ?
C19 C18 C17 119.8(8) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
N6 B1 N2 108.3(6) . . ?
N6 B1 H1 110(3) . . ?
N4 B1 N6 109.8(6) . . ?
N4 B1 N2 109.3(6) . . ?
N4 B1 H1 112(3) . . ?
N2 B1 H1 106(3) . . ?
C20 C21 C22 118.6(9) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C49 C49 H49A 108.3 5_686 . ?
C49 C49 H49B 108.3 5_686 . ?
C49 C49 C48 116.0(13) 5_686 . ?
H49A C49 H49B 107.4 . . ?
C48 C49 H49A 108.3 . . ?
C48 C49 H49B 108.3 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C47 C48 C49 112.0(10) . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 N3 2.195(5) . ?
W1 N5 2.213(6) . ?
W1 N1 2.304(5) . ?
W1 C3 1.989(9) . ?
W1 C1 1.810(7) . ?
W1 C2 2.006(8) . ?
As2 C4 1.941(7) . ?
As2 C7 1.951(7) . ?
As2 C1 1.933(7) . ?
N3 N4 1.379(8) . ?
N3 C38 1.353(8) . ?
N6 N5 1.378(7) . ?
N6 C45 1.352(9) . ?
N6 B1 1.546(10) . ?
N4 C40 1.354(8) . ?
N4 B1 1.540(10) . ?
O2 C3 1.155(9) . ?
N5 C43 1.331(8) . ?
N2 N1 1.382(8) . ?
N2 C35 1.326(9) . ?
N2 B1 1.560(10) . ?
N1 C33 1.347(9) . ?
O1 C2 1.149(9) . ?
C5 C14 1.488(10) . ?
C5 C4 1.363(9) . ?
C5 C6 1.482(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.380(10) . ?
C15 C16 1.385(10) . ?
C14 C19 1.392(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.402(10) . ?
C24 C23 1.399(10) . ?
C26 C7 1.479(10) . ?
C26 C31 1.383(10) . ?
C26 C27 1.394(10) . ?
C4 C8 1.479(8) . ?
C13 H13 0.9300 . ?
C13 C8 1.399(9) . ?
C13 C12 1.373(10) . ?
C8 C9 1.401(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(9) . ?
C40 C39 1.382(10) . ?
C40 C41 1.474(9) . ?
C7 C6 1.370(10) . ?
C6 C25 1.485(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.382(10) . ?
C31 H31 0.9300 . ?
C31 C30 1.400(11) . ?
C45 C44 1.384(10) . ?
C45 C46 1.497(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.365(10) . ?
C34 C33 1.391(10) . ?
C44 H44 0.9300 . ?
C44 C43 1.392(10) . ?
C11 H11 0.9300 . ?
C11 C10 1.396(10) . ?
C43 C42 1.495(10) . ?
C25 C20 1.396(11) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C38 1.482(10) . ?
C35 C36 1.515(10) . ?
C39 H39 0.9300 . ?
C39 C38 1.392(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(11) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C33 1.499(10) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.398(10) . ?
C10 H10 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.365(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.361(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.382(12) . ?
C19 H19 0.9300 . ?
C19 C18 1.381(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(12) . ?
C29 H29 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.391(11) . ?
C22 H22 0.9300 . ?
C22 C21 1.408(12) . ?
C18 H18 0.9300 . ?
B1 H1 1.05(6) . ?
C21 H21 0.9300 . ?
C49 C49 1.485(19) 5_686 ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C48 1.596(16) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C48 1.459(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
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
W1 N3 N4 C40 -180.0(4) . . . . ?
W1 N3 N4 B1 0.6(8) . . . . ?
W1 N3 C38 C37 2.8(10) . . . . ?
W1 N3 C38 C39 -179.2(5) . . . . ?
W1 N5 C43 C44 -173.3(4) . . . . ?
W1 N5 C43 C42 8.4(10) . . . . ?
W1 N1 C33 C34 175.1(5) . . . . ?
W1 N1 C33 C32 -6.6(11) . . . . ?
As2 C4 C8 C13 -125.6(6) . . . . ?
As2 C4 C8 C9 50.7(8) . . . . ?
As2 C7 C6 C5 4.6(7) . . . . ?
As2 C7 C6 C25 -175.2(5) . . . . ?
N3 W1 C1 As2 -100.5(19) . . . . ?
N3 N4 C40 C39 -1.0(8) . . . . ?
N3 N4 C40 C41 175.8(6) . . . . ?
N3 N4 B1 N6 57.4(8) . . . . ?
N3 N4 B1 N2 -61.2(8) . . . . ?
N6 N5 C43 C44 -0.1(7) . . . . ?
N6 N5 C43 C42 -178.4(6) . . . . ?
N6 C45 C44 C43 -1.1(7) . . . . ?
N4 N3 C38 C37 -177.6(6) . . . . ?
N4 N3 C38 C39 0.4(8) . . . . ?
N4 C40 C39 C38 1.3(8) . . . . ?
N5 W1 C1 As2 175.8(18) . . . . ?
N5 N6 C45 C44 1.2(7) . . . . ?
N5 N6 C45 C46 -178.0(6) . . . . ?
N5 N6 B1 N4 -53.4(8) . . . . ?
N5 N6 B1 N2 65.9(7) . . . . ?
N2 N1 C33 C34 -0.9(8) . . . . ?
N2 N1 C33 C32 177.4(6) . . . . ?
N1 N2 C35 C34 -1.7(8) . . . . ?
N1 N2 C35 C36 178.3(6) . . . . ?
N1 N2 B1 N6 -61.9(8) . . . . ?
N1 N2 B1 N4 57.8(8) . . . . ?
C5 C14 C19 C18 177.4(7) . . . . ?
C5 C4 C8 C13 43.4(11) . . . . ?
C5 C4 C8 C9 -140.3(7) . . . . ?
C5 C6 C25 C24 -120.3(7) . . . . ?
C5 C6 C25 C20 56.2(9) . . . . ?
C15 C14 C19 C18 -1.4(11) . . . . ?
C15 C16 C17 C18 0.6(12) . . . . ?
C3 W1 C1 As2 -5.6(18) . . . . ?
C14 C5 C4 As2 175.3(5) . . . . ?
C14 C5 C4 C8 5.4(11) . . . . ?
C14 C5 C6 C7 179.1(6) . . . . ?
C14 C5 C6 C25 -1.1(9) . . . . ?
C14 C15 C16 C17 -0.4(11) . . . . ?
C14 C19 C18 C17 1.6(12) . . . . ?
C24 C25 C20 C21 -2.1(11) . . . . ?
C24 C23 C22 C21 2.6(12) . . . . ?
C26 C7 C6 C5 -173.5(6) . . . . ?
C26 C7 C6 C25 6.7(11) . . . . ?
C26 C31 C30 C29 0.0(13) . . . . ?
C26 C27 C28 C29 -2.1(11) . . . . ?
C4 C5 C14 C15 60.8(9) . . . . ?
C4 C5 C14 C19 -118.0(8) . . . . ?
C4 C5 C6 C7 2.4(9) . . . . ?
C4 C5 C6 C25 -177.8(6) . . . . ?
C4 C8 C9 C10 -175.9(7) . . . . ?
C13 C8 C9 C10 0.6(10) . . . . ?
C13 C12 C11 C10 -0.4(11) . . . . ?
C8 C13 C12 C11 0.7(11) . . . . ?
C8 C9 C10 C11 -0.3(11) . . . . ?
C40 N4 B1 N6 -121.8(7) . . . . ?
C40 N4 B1 N2 119.5(7) . . . . ?
C40 C39 C38 N3 -1.0(8) . . . . ?
C40 C39 C38 C37 176.9(7) . . . . ?
C7 C26 C31 C30 -175.5(7) . . . . ?
C7 C26 C27 C28 176.4(6) . . . . ?
C7 C6 C25 C24 59.5(9) . . . . ?
C7 C6 C25 C20 -124.0(8) . . . . ?
C6 C5 C14 C15 -115.6(7) . . . . ?
C6 C5 C14 C19 65.5(9) . . . . ?
C6 C5 C4 As2 -8.1(7) . . . . ?
C6 C5 C4 C8 -178.0(6) . . . . ?
C6 C25 C20 C21 -178.7(7) . . . . ?
C12 C13 C8 C4 175.6(7) . . . . ?
C12 C13 C8 C9 -0.7(10) . . . . ?
C12 C11 C10 C9 0.2(11) . . . . ?
C31 C26 C7 As2 26.9(9) . . . . ?
C31 C26 C7 C6 -155.2(8) . . . . ?
C31 C26 C27 C28 1.2(10) . . . . ?
C31 C30 C29 C28 -0.9(13) . . . . ?
C45 N6 N5 W1 173.4(4) . . . . ?
C45 N6 N5 C43 -0.7(7) . . . . ?
C45 N6 B1 N4 126.1(7) . . . . ?
C45 N6 B1 N2 -114.6(7) . . . . ?
C45 C44 C43 N5 0.8(8) . . . . ?
C45 C44 C43 C42 179.0(7) . . . . ?
C25 C24 C23 C22 -2.5(11) . . . . ?
C25 C20 C21 C22 2.2(12) . . . . ?
C35 N2 N1 W1 -175.1(4) . . . . ?
C35 N2 N1 C33 1.6(7) . . . . ?
C35 N2 B1 N6 115.1(8) . . . . ?
C35 N2 B1 N4 -125.3(7) . . . . ?
C35 C34 C33 N1 0.0(8) . . . . ?
C35 C34 C33 C32 -178.2(7) . . . . ?
C16 C15 C14 C5 -178.0(6) . . . . ?
C16 C15 C14 C19 0.8(10) . . . . ?
C16 C17 C18 C19 -1.2(13) . . . . ?
C2 W1 C1 As2 83.7(19) . . . . ?
C33 C34 C35 N2 1.1(8) . . . . ?
C33 C34 C35 C36 -178.9(7) . . . . ?
C46 C45 C44 C43 177.9(7) . . . . ?
C27 C26 C7 As2 -148.1(5) . . . . ?
C27 C26 C7 C6 29.8(11) . . . . ?
C27 C26 C31 C30 -0.2(12) . . . . ?
C27 C28 C29 C30 1.9(12) . . . . ?
C38 N3 N4 C40 0.4(7) . . . . ?
C38 N3 N4 B1 -179.0(6) . . . . ?
C41 C40 C39 C38 -175.4(7) . . . . ?
C23 C24 C25 C6 178.7(6) . . . . ?
C23 C24 C25 C20 2.1(10) . . . . ?
C23 C22 C21 C20 -2.5(12) . . . . ?
B1 N6 N5 W1 -7.0(7) . . . . ?
B1 N6 N5 C43 178.9(6) . . . . ?
B1 N6 C45 C44 -178.4(6) . . . . ?
B1 N6 C45 C46 2.5(10) . . . . ?
B1 N4 C40 C39 178.3(7) . . . . ?
B1 N4 C40 C41 -4.9(12) . . . . ?
B1 N2 N1 W1 2.5(8) . . . . ?
B1 N2 N1 C33 179.1(6) . . . . ?
B1 N2 C35 C34 -178.8(7) . . . . ?
B1 N2 C35 C36 1.1(12) . . . . ?
C49 C49 C48 C47 -61.6(16) 5_686 . . . ?
