# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc2c9bpq
_database_code_depnum_ccdc_archive 'CCDC 2183723'
loop_
_citation_id
_citation_doi
_citation_year
1 10.18632/oncotarget.2890 2014
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           'manually by Hallam at CCDC'

_chemical_name_systematic        
; 
?
;
_chemical_name_common            'ONC201 dihydrochloride'
_chemical_formula_sum            ' C26 H34 N4 O2 Cl2  '
_chemical_formula_moiety         '?    '

_chemical_formula_weight         505.47

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
?
?
?

_cell_length_a                   11.7746(3)
_cell_length_b                   10.3998(2)
_cell_length_c                   21.9517(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 95.1950(10)
_cell_angle_gamma                90.000
_cell_volume                     2677.02(10)
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.254

_diffrn_ambient_temperature      100(1)

_diffrn_source                   ?

_diffrn_radiation_probe          x-ray

_chemical_melting_point          ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ' ?    '
_exptl_special_details           
;
#include here any other information not included in the CIF
;

_refine_ls_R_factor_gt           0.0289


loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 0.24400(11) 0.9570(12) 0.14757(5) 0.0172(3)
C2 0.28090(10) 0.82303(12) 0.17399(5) 0.0157(2)
C3 0.32697(10) 0.73340(12) 0.13249(5) 0.0157(2)
C4 0.34884(10) 0.58406(12) 0.21644(5) 0.0155(2)
C5 0.35291(12) 0.48312(13) 0.30893(6) 0.0218(3)
C6 0.29742(11) 0.61564(13) 0.31441(6) 0.0210(3)
C7 0.27053(10) 0.79035(12) 0.23279(6) 0.0160(2)
C8 0.22097(11) 0.87906(12) 0.27691(6) 0.0188(3)
C9 0.20800(11) 1.01479(12) 0.25157(5) 0.0185(3)
C10 0.13315(11) 1.14974(12) 0.16495(6) 0.0203(3)
C11 0.08993(11) 1.15801(12) 0.09839(6) 0.0187(3)
C12 -0.02590(12) 1.15066(14) 0.08038(6) 0.0251(3)
C13 -0.06626(13) 1.15985(15) 0.01895(7) 0.0309(3)
C14 0.01002(14) 1.17297(14) -0.02461(7) 0.0314(3)
C15 0.12501(14) 1.17927(14) -0.00740(7) 0.0321(3)
C16 0.16528(12) 1.17367(13) 0.05378(7) 0.0255(3)
C17 0.39945(10) 0.51418(11) 0.11605(5) 0.0152(2)
C18 0.52420(10) 0.52407(12) 0.10534(5) 0.0145(2)
C19 0.56764(10) 0.42974(12) 0.06780(5) 0.0160(2)
C20 0.68077(11) 0.43991(13) 0.05460(5) 0.0188(3)
C21 0.74934(11) 0.54095(13) 0.07701(6) 0.0207(3)
C22 0.70618(11) 0.63290(13) 0.11435(6) 0.0189(3)
C23 0.59365(10) 0.62345(12) 0.12861(5) 0.0163(2)
C24 0.49394(11) 0.32199(12) 0.04178(6) 0.0197(3)
N1 0.16108(9) 1.01341(10) 0.18576(5) 0.0168(2)
N2 0.36042(8) 0.61299(10) 0.15739(5) 0.0148(2)
N3 0.37882(9) 0.47786(10) 0.24497(5) 0.0179(2)
N4 0.30281(9) 0.67061(10) 0.25284(4) 0.0159(2)
O1 0.33734(8) 0.75527(9) 0.07856(4) 0.01955(19)
Cl1 -0.05749(3) 0.85901(3) 0.195197(14) 0.02505(9)
Cl2 0.43555(3) 0.21186(3) 0.199098(14) 0.02173(9)
C25 -0.04631(11) 1.00244(14) 0.35857(6) 0.0247(3)
C26 -0.08679(12) 1.02224(14) 0.42091(6) 0.0254(3)
O2 -0.14117(8) 0.96661(12) 0.31771(5) 0.0333(3)
H1a 0.3101 1.0057 0.1457 0.023
H1b 0.2088 0.9389 0.1063 0.023
H5a 0.4219 0.4759 0.3364 0.029
H5b 0.3008 0.4149 0.3179 0.029
H6a 0.2192 0.6077 0.3244 0.028
H6b 0.3398 0.6678 0.3453 0.028
H8a 0.2700 0.8807 0.3149 0.025
H8b 0.1469 0.8470 0.2859 0.025
H9a 0.1572 1.0633 0.2754 0.025
H9b 0.2817 1.0572 0.2552 0.025
H10a 0.0759 1.1846 0.1894 0.027
H10b 0.2011 1.2023 0.1721 0.027
H12 -0.0772 1.1395 0.1097 0.033
H13 -0.1442 1.1571 0.0074 0.041
H14 -0.0163 1.1776 -0.0658 0.042
H15 0.1762 1.1874 -0.0371 0.043
H16 0.2431 1.1804 0.0651 0.034
H17a 0.3543 0.5206 0.0770 0.020
H17b 0.3856 0.4301 0.1330 0.020
H2O 0.7110 0.3777 0.0303 0.025
H21 0.8242 0.5469 0.0670 0.027
H22 0.7520 0.7004 0.1298 0.025
H23 0.5647 0.6845 0.1540 0.022
H24a 0.5356 0.2717 0.0147 0.030
H24b 0.4269 0.3567 0.0196 0.030
H24c 0.4721 0.2685 0.0744 0.030
H1 0.0955 0.9667 0.1825 0.022
H3 0.4097 0.4132 0.2284 0.024
H25a -0.0128 1.0812 0.3447 0.033
H25b 0.0112 0.9355 0.3602 0.033
H26a -0.1420 1.0903 0.4191 0.038
H26b -0.0232 1.0446 0.4494 0.038
H26c -0.1210 0.9444 0.4340 0.038
H2 -0.1190 0.9448 0.2849 0.050

#_atom_site_occupancy 
#where there is disorder include an extra column with s.o.f in range 0-1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
? ? ?




loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
? ? ? ?

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
? ? ? ? ? ? ? ? ? ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2c9bwx
_database_code_depnum_ccdc_archive 'CCDC 2183729'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1080/10610279508028949 1995
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           'manually by Hallam at CCDC'

_chemical_name_systematic        
; 
?
;
_chemical_name_common            BTAMB.2HClO4
_chemical_formula_moiety         'C42 H58 N6 O8 S2, 2(Cl O4)'

_chemical_formula_weight         1038.0

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_Int_Tables_number      15

loop_
_symmetry_equiv_pos_as_xyz
?
?
?

_cell_length_a                   16.240(3)
_cell_length_b                   17.607(4)
_cell_length_c                   17.754(3)
_cell_angle_alpha                90.000
_cell_angle_beta                 95.10(1)
_cell_angle_gamma                90.000
_cell_volume                     5056(2)
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.36

_diffrn_ambient_temperature      298

_diffrn_source                   ?

_diffrn_radiation_probe          x-ray

_chemical_melting_point          ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ' ?    '
_exptl_special_details           
;
#include here any other information not included in the CIF
;

_refine_ls_R_factor_gt           0.050


loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
#_atom_site_U_iso_or_equiv
N(1) -0.0441(2) 0.0726(3) 0.6579(2)
C(2) -0.0412(3) 0.0439(3) 0.7280(3)
C(3) -0.1099(3) 0.0137(4) 0.7571(3)
C(4) -0.1834(3) 0.0123(5) 0.7134(3)
C(5) -0.1879(3) 0.0429(4) 0.6425(3)
C(6) -0.1168(3) 0.0723(3) 0.6166(3)
C(7) -0.1165(3) 0.1048(4) 0.5382(3)
N(8) -0.0479(3) 0.1599(3) 0.5333(2)
C(9) -0.0182(3) 0.1648(3) 0.4563(3)
C(10) 0.0327(4) 0.0959(4) 0.4416(3)
O(11) 0.0904(2) 0.0789(2) 0.5047(2)
C(12) 0.1616(3) 0.1285(4) 0.5130(3)
C(13) 0.1973(4) 0.1221(4) 0.5944(3)
N(14) 0.2459(3) 0.1902(3) 0.6175(3)
C(15) 0.2080(5) 0.2414(5) 0.6696(4)
C(16) 0.1402(5) 0.2901(4) 0.6323(4)
O(17) 0.0680(3) 0.2450(3) 0.6140(2)
C(18) 0.0027(4) 0.2881(4) 0.5768(4)
C(19) -0.0710(4) 0.2351(4) 0.5646(4)
S(20) 0.3458(1) 0.1820(2) 0.6268(1)
O(21) 0.3679(3) 0.1365(4) 0.5646(3)
O(22) 0.3785(3) 0.2575(4) 0.6363(3)
C(23) 0.3720(3) 0.1334(5) 0.7123(4)
C(24) 0.3831(3) 0.0555(5) 0.7108(4)
C(25) 0.4027(3) 0.0187(4) 0.7793(3)
C(26) 0.4096(3) 0.0566(5) 0.8468(4)
C(27) 0.3976(5) 0.1336(5) 0.8462(4)
C(28) 0.3804(4) 0.1725(5) 0.7791(4)
C(29) 0.4325(5) 0.0160(5) 0.9199(4)
Cl 0.2704(1) 0.1358(1) 0.1242(1)
O(1) 0.3327(4) 0.1467(5) 0.1819(3)
O(2) 0.2377(4) 0.2044(4) 0.0956(4)
O(3) 0.2151(6) 0.0835(7) 0.1334(5)
O(4) 0.3100(6) 0.1097(6) 0.0596(5)

#Positions of Hydrogens not given
#_atom_site_occupancy 
#where there is disorder include an extra column with s.o.f in range 0-1

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
? ? ?



loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
? ? ? ?

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
? ? ? ? ? ? ? ? ? ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_I
_database_code_depnum_ccdc_archive 'CCDC 2183711'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yu Guo'
;Henan University of Chinese Medicine
China
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'poly[dimethanol-κ¹O-(μ₂-(E)-2- ((2-oxidobenzylidene)amino)acetato)-(μ₃-(E)-2- ((2-oxidobenzylidene)amino)acetato)dicadmium(II)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 Cd2 N2 O8'
_chemical_formula_weight         643.19

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'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   13.131(3)
_cell_length_b                   8.2018(16)
_cell_length_c                   20.973(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.59(3)
_cell_angle_gamma                90
_cell_volume                     2195.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6723
_cell_measurement_theta_min      1.9979
_cell_measurement_theta_max      27.8724

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.986
_shelx_estimated_absorpt_T_min   0.658
_shelx_estimated_absorpt_T_max   0.680
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_T_max  0.6805
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            22832
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.998
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4300
_reflns_number_gt                4115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+2.3203P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4300
_refine_ls_number_parameters     296
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0609
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.38743(2) 0.59031(2) 0.43339(2) 0.02857(7) Uani 1 1 d D . . . .
Cd2 Cd 0.16756(2) 0.43739(3) 0.32271(2) 0.03002(7) Uani 1 1 d D . . . .
N1 N 0.49929(18) 0.7484(3) 0.39478(12) 0.0330(5) Uani 1 1 d . . . . .
N2 N -0.04881(19) 0.7942(3) 0.13776(12) 0.0396(6) Uani 1 1 d . . . . .
O1 O 0.31999(15) 0.5571(3) 0.32522(10) 0.0363(5) Uani 1 1 d . . . . .
O2 O 0.52666(15) 0.6562(2) 0.52312(10) 0.0340(5) Uani 1 1 d . . . . .
O3 O 0.62212(17) 0.8746(3) 0.55960(10) 0.0460(6) Uani 1 1 d . . . . .
O4 O 0.30615(18) 0.8295(3) 0.46241(13) 0.0490(6) Uani 1 1 d D . . . .
H4 H 0.3300(17) 0.9249(14) 0.4559(19) 0.073 Uiso 1 1 d D U . . .
O5 O -0.23809(15) 0.9677(2) 0.06770(9) 0.0312(4) Uani 1 1 d . . . . .
O6 O 0.08170(19) 0.6789(3) 0.30385(11) 0.0543(7) Uani 1 1 d . . . . .
O7 O -0.05741(17) 0.8317(3) 0.26685(10) 0.0433(5) Uani 1 1 d . . . . .
O8 O 0.2723(2) 0.2003(3) 0.31689(12) 0.0571(7) Uani 1 1 d D . . . .
H8 H 0.323(2) 0.185(3) 0.3503(12) 0.086 Uiso 1 1 d D U . . .
C1 C 0.5737(2) 0.7865(3) 0.51453(15) 0.0332(6) Uani 1 1 d . . . . .
C2 C 0.5721(2) 0.8410(4) 0.44522(15) 0.0372(7) Uani 1 1 d . . . . .
H2A H 0.553056 0.955407 0.440740 0.045 Uiso 1 1 calc R U . . .
H2B H 0.642100 0.830372 0.437985 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5086(2) 0.7631(4) 0.33604(15) 0.0370(7) Uani 1 1 d . . . . .
H3 H 0.565983 0.823353 0.330660 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4421(2) 0.6990(4) 0.27669(14) 0.0338(6) Uani 1 1 d . . . . .
C5 C 0.4701(3) 0.7433(4) 0.21797(16) 0.0453(8) Uani 1 1 d . . . . .
H5 H 0.531445 0.802034 0.220449 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4097(3) 0.7024(4) 0.15751(16) 0.0503(9) Uani 1 1 d . . . . .
H6 H 0.429079 0.734437 0.119491 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3196(3) 0.6130(4) 0.15405(15) 0.0433(8) Uani 1 1 d . . . . .
H7 H 0.277405 0.586051 0.113261 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2913(2) 0.5630(4) 0.21016(14) 0.0359(7) Uani 1 1 d . . . . .
H8A H 0.231257 0.500033 0.206444 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3506(2) 0.6048(3) 0.27284(14) 0.0302(6) Uani 1 1 d . . . . .
C10 C 0.0164(2) 0.7458(4) 0.25817(15) 0.0384(7) Uani 1 1 d . . . . .
C11 C 0.0324(3) 0.7200(5) 0.18993(17) 0.0530(9) Uani 1 1 d . . . . .
H11A H 0.099886 0.764928 0.187881 0.064 Uiso 1 1 calc R U . . .
H11B H 0.034393 0.603764 0.181760 0.064 Uiso 1 1 calc R U . . .
C12 C -0.0426(3) 0.7739(5) 0.07951(16) 0.0487(9) Uani 1 1 d . . . . .
H12 H 0.013751 0.711370 0.073912 0.058 Uiso 1 1 calc R U . . .
C13 C -0.1117(2) 0.8352(4) 0.01933(15) 0.0431(8) Uani 1 1 d . . . . .
C14 C -0.0835(3) 0.7953(6) -0.03923(19) 0.0695(13) Uani 1 1 d . . . . .
H14 H -0.024489 0.730957 -0.036936 0.083 Uiso 1 1 calc R U . . .
C15 C -0.1388(4) 0.8465(6) -0.09967(18) 0.0750(14) Uani 1 1 d . . . . .
H15 H -0.117695 0.818192 -0.137561 0.090 Uiso 1 1 calc R U . . .
C16 C -0.2267(3) 0.9413(5) -0.10260(17) 0.0573(10) Uani 1 1 d . . . . .
H16 H -0.265132 0.978521 -0.143013 0.069 Uiso 1 1 calc R U . . .
C17 C -0.2580(3) 0.9813(4) -0.04664(15) 0.0426(7) Uani 1 1 d . . . . .
H17 H -0.317649 1.045049 -0.050170 0.051 Uiso 1 1 calc R U . . .
C18 C -0.2032(2) 0.9295(3) 0.01570(14) 0.0301(6) Uani 1 1 d . . . . .
C19 C 0.1956(3) 0.8534(5) 0.4556(2) 0.0612(10) Uani 1 1 d D . . . .
H19A H 0.158636 0.823275 0.412040 0.092 Uiso 1 1 calc R U . . .
H19B H 0.182318 0.966020 0.463099 0.092 Uiso 1 1 calc R U . . .
H19C H 0.172148 0.786904 0.486948 0.092 Uiso 1 1 calc R U . . .
C20 C 0.2450(4) 0.0473(5) 0.2900(2) 0.0841(16) Uani 1 1 d D . . . .
H20A H 0.306548 -0.019632 0.296140 0.126 Uiso 1 1 calc R U . . .
H20B H 0.195682 -0.002453 0.311291 0.126 Uiso 1 1 calc R U . . .
H20C H 0.213940 0.058096 0.243955 0.126 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cd1 O5 2.1990(19) 2_545 ?
Cd1 N1 2.248(2) . ?
Cd1 O1 2.250(2) . ?
Cd1 O2 2.358(2) . ?
Cd1 O4 2.380(2) . ?
Cd1 O2 2.390(2) 3_666 ?
Cd2 O1 2.219(2) . ?
Cd2 O7 2.257(2) 2_545 ?
Cd2 N2 2.260(3) 2_545 ?
Cd2 O6 2.267(2) . ?
Cd2 O5 2.281(2) 2_545 ?
Cd2 O8 2.402(2) . ?
N1 C3 1.272(4) . ?
N1 C2 1.461(4) . ?
N2 C12 1.254(4) . ?
N2 C11 1.468(4) . ?
O1 C9 1.315(3) . ?
O2 C1 1.268(3) . ?
O3 C1 1.240(3) . ?
O4 C19 1.438(4) . ?
O4 H4 0.866(9) . ?
O5 C18 1.316(3) . ?
O6 C10 1.252(4) . ?
O7 C10 1.246(4) . ?
O8 C20 1.388(5) . ?
O8 H8 0.858(9) . ?
C1 C2 1.516(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.442(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(4) . ?
C4 C9 1.414(4) . ?
C5 C6 1.370(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.404(4) . ?
C8 H8A 0.9300 . ?
C10 C11 1.509(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.460(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.402(5) . ?
C13 C18 1.416(4) . ?
C14 C15 1.370(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.402(4) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
O5 Cd1 N1 156.42(8) 2_545 . ?
O5 Cd1 O1 78.20(7) 2_545 . ?
N1 Cd1 O1 80.92(8) . . ?
O5 Cd1 O2 129.46(7) 2_545 . ?
N1 Cd1 O2 72.87(8) . . ?
O1 Cd1 O2 151.67(7) . . ?
O5 Cd1 O4 85.82(8) 2_545 . ?
N1 Cd1 O4 89.26(8) . . ?
O1 Cd1 O4 105.28(9) . . ?
O2 Cd1 O4 85.24(8) . . ?
O5 Cd1 O2 87.54(7) 2_545 3_666 ?
N1 Cd1 O2 109.61(8) . 3_666 ?
O1 Cd1 O2 108.74(8) . 3_666 ?
O2 Cd1 O2 71.43(8) . 3_666 ?
O4 Cd1 O2 143.13(8) . 3_666 ?
O1 Cd2 O7 126.00(8) . 2_545 ?
O1 Cd2 N2 156.60(8) . 2_545 ?
O7 Cd2 N2 75.11(9) 2_545 2_545 ?
O1 Cd2 O6 91.51(9) . . ?
O7 Cd2 O6 89.72(9) 2_545 . ?
N2 Cd2 O6 99.22(10) 2_545 . ?
O1 Cd2 O5 77.14(7) . 2_545 ?
O7 Cd2 O5 155.44(7) 2_545 2_545 ?
N2 Cd2 O5 80.73(8) 2_545 2_545 ?
O6 Cd2 O5 98.51(8) . 2_545 ?
O1 Cd2 O8 80.52(9) . . ?
O7 Cd2 O8 84.81(9) 2_545 . ?
N2 Cd2 O8 92.91(10) 2_545 . ?
O6 Cd2 O8 164.96(10) . . ?
O5 Cd2 O8 92.16(8) 2_545 . ?
C3 N1 C2 117.1(2) . . ?
C3 N1 Cd1 128.6(2) . . ?
C2 N1 Cd1 114.26(18) . . ?
C12 N2 C11 117.9(3) . . ?
C12 N2 Cd2 129.4(2) . 2 ?
C11 N2 Cd2 112.6(2) . 2 ?
C9 O1 Cd2 124.27(18) . . ?
C9 O1 Cd1 132.95(18) . . ?
Cd2 O1 Cd1 102.50(8) . . ?
C1 O2 Cd1 113.09(17) . . ?
C1 O2 Cd1 124.40(17) . 3_666 ?
Cd1 O2 Cd1 108.57(8) . 3_666 ?
C19 O4 Cd1 126.1(2) . . ?
C19 O4 H4 104.8(14) . . ?
Cd1 O4 H4 120.3(14) . . ?
C18 O5 Cd1 125.68(17) . 2 ?
C18 O5 Cd2 132.15(17) . 2 ?
Cd1 O5 Cd2 102.15(8) 2 2 ?
C10 O6 Cd2 137.7(2) . . ?
C10 O7 Cd2 117.65(19) . 2 ?
C20 O8 Cd2 131.0(3) . . ?
C20 O8 H8 106.1(14) . . ?
Cd2 O8 H8 115.1(14) . . ?
O3 C1 O2 124.2(3) . . ?
O3 C1 C2 116.7(3) . . ?
O2 C1 C2 119.1(3) . . ?
N1 C2 C1 113.6(2) . . ?
N1 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N1 C3 C4 128.7(3) . . ?
N1 C3 H3 115.7 . . ?
C4 C3 H3 115.7 . . ?
C5 C4 C9 118.8(3) . . ?
C5 C4 C3 115.5(3) . . ?
C9 C4 C3 125.6(3) . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 118.8(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C6 C7 C8 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 121.7(3) . . ?
C7 C8 H8A 119.2 . . ?
C9 C8 H8A 119.2 . . ?
O1 C9 C8 119.9(3) . . ?
O1 C9 C4 122.5(3) . . ?
C8 C9 C4 117.6(3) . . ?
O7 C10 O6 123.5(3) . . ?
O7 C10 C11 120.3(3) . . ?
O6 C10 C11 116.2(3) . . ?
N2 C11 C10 114.2(3) . . ?
N2 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N2 C12 C13 128.8(3) . . ?
N2 C12 H12 115.6 . . ?
C13 C12 H12 115.6 . . ?
C14 C13 C18 118.4(3) . . ?
C14 C13 C12 116.0(3) . . ?
C18 C13 C12 125.6(3) . . ?
C15 C14 C13 123.2(4) . . ?
C15 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C14 C15 C16 117.9(3) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 122.3(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
O5 C18 C17 119.9(3) . . ?
O5 C18 C13 122.8(3) . . ?
C17 C18 C13 117.3(3) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C20 H20A 109.5 . . ?
O8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
Cd1 O2 C1 O3 154.1(2) . . . . ?
Cd1 O2 C1 O3 -70.6(4) 3_666 . . . ?
Cd1 O2 C1 C2 -26.0(3) . . . . ?
Cd1 O2 C1 C2 109.4(3) 3_666 . . . ?
C3 N1 C2 C1 -166.0(3) . . . . ?
Cd1 N1 C2 C1 12.2(3) . . . . ?
O3 C1 C2 N1 -169.9(3) . . . . ?
O2 C1 C2 N1 10.1(4) . . . . ?
C2 N1 C3 C4 -173.6(3) . . . . ?
Cd1 N1 C3 C4 8.5(5) . . . . ?
N1 C3 C4 C5 176.9(3) . . . . ?
N1 C3 C4 C9 0.2(5) . . . . ?
C9 C4 C5 C6 2.2(5) . . . . ?
C3 C4 C5 C6 -174.7(3) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C6 C7 C8 C9 1.9(5) . . . . ?
Cd2 O1 C9 C8 -7.8(4) . . . . ?
Cd1 O1 C9 C8 179.31(19) . . . . ?
Cd2 O1 C9 C4 171.7(2) . . . . ?
Cd1 O1 C9 C4 -1.1(4) . . . . ?
C7 C8 C9 O1 178.8(3) . . . . ?
C7 C8 C9 C4 -0.8(4) . . . . ?
C5 C4 C9 O1 179.2(3) . . . . ?
C3 C4 C9 O1 -4.2(5) . . . . ?
C5 C4 C9 C8 -1.2(4) . . . . ?
C3 C4 C9 C8 175.3(3) . . . . ?
Cd2 O7 C10 O6 -179.0(2) 2 . . . ?
Cd2 O7 C10 C11 2.2(4) 2 . . . ?
Cd2 O6 C10 O7 140.4(3) . . . . ?
Cd2 O6 C10 C11 -40.8(5) . . . . ?
C12 N2 C11 C10 -178.0(3) . . . . ?
Cd2 N2 C11 C10 3.5(4) 2 . . . ?
O7 C10 C11 N2 -3.9(5) . . . . ?
O6 C10 C11 N2 177.2(3) . . . . ?
C11 N2 C12 C13 -179.4(4) . . . . ?
Cd2 N2 C12 C13 -1.1(6) 2 . . . ?
N2 C12 C13 C14 178.7(4) . . . . ?
N2 C12 C13 C18 -1.5(7) . . . . ?
C18 C13 C14 C15 1.7(7) . . . . ?
C12 C13 C14 C15 -178.5(5) . . . . ?
C13 C14 C15 C16 -0.3(8) . . . . ?
C14 C15 C16 C17 -0.6(7) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
Cd1 O5 C18 C17 6.3(4) 2 . . . ?
Cd2 O5 C18 C17 -171.9(2) 2 . . . ?
Cd1 O5 C18 C13 -173.1(2) 2 . . . ?
Cd2 O5 C18 C13 8.8(4) 2 . . . ?
C16 C17 C18 O5 -178.2(3) . . . . ?
C16 C17 C18 C13 1.1(5) . . . . ?
C14 C13 C18 O5 177.3(3) . . . . ?
C12 C13 C18 O5 -2.5(5) . . . . ?
C14 C13 C18 C17 -2.0(5) . . . . ?
C12 C13 C18 C17 178.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4 O3 0.866(9) 1.817(10) 2.682(3) 179(4) 3_676 yes
O8 H8 O3 0.858(9) 1.92(2) 2.706(3) 152(4) 3_666 yes
C11 H11B O7 0.97 2.47 3.306(5) 144.9 2_545 yes
C19 H19A O6 0.96 2.55 3.489(5) 166.5 . yes

_refine_diff_density_max         0.864
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.073
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_u6x_a
_audit_block_doi                 10.5517/ccdc.csd.cc2c9bqr
_database_code_depnum_ccdc_archive 'CCDC 2183724'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.chemmater.2c01351 2022
loop_
_audit_author_name
_audit_author_address
'Ufuk Atamtuerk'
;University of Cologne
Germany
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V104 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        tris(tert-butylthiolato)bismuth(III)
_chemical_name_common            tris(tert-butylthiolato)bismuth(III)
_chemical_formula_sum            'C12 H27 Bi S3'
_chemical_formula_moiety         'H27 C12 S3 Bi'
_chemical_formula_weight         476.49
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   18.140(3)
_cell_length_b                   18.140(3)
_cell_length_c                   9.4580(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2695.3(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    21605
_cell_measurement_theta_min      4.30
_cell_measurement_theta_max      54.62
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 'recrystallized from THF'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_vrf_PLAT094_u6x_a               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.91 Report
RESPONSE: Twinning was detected and considered during refinement.
;
_vrf_PLAT097_u6x_a               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       7.86 eA-3  
RESPONSE: The bismuth atoms of the structure occupy special positions.
;
_vrf_PLAT242_u6x_a               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C11 Check 
RESPONSE: The C11 atom is part of a terminal tert-butyl moiety.
;
_vrf_PLAT342_u6x_a               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: within this structure C-C bonds are only present in terminal tert-
butyl moieties.
;
_vrf_PLAT987_u6x_a               
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: This was considered by applying the TWIN command for a two component
twin during refinement
;
_exptl_absorpt_coefficient_mu    10.140
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0947
_exptl_absorpt_correction_T_max  0.3108
_exptl_absorpt_process_details   
'Stoe & Cie (2002), XRED32, X-SHAPE, Darmstadt, Germany'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      170(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           '50 kV'
_diffrn_source_current           '30 mA'
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support 'glass fiber'
_diffrn_reflns_number            38015
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         26.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3779
_reflns_number_gt                2874
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_max     0.973
_reflns_Friedel_fraction_full    0.982
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'Stoe & Cie (2002), X-AREA, Darmstadt, Germany'
_computing_cell_refinement       'Stoe & Cie (2002), X-AREA, Darmstadt, Germany'
_computing_data_reduction        'Stoe & Cie (2002), X-AREA, Darmstadt, Germany'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3779
_refine_ls_number_parameters     155
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         7.857
_refine_diff_density_min         -2.012
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.264(13)
_refine_ls_abs_structure_details 
;
 Flack x determined using 1175 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Bi01 Bi 0.666667 0.333333 -0.07487(6) 0.0312(3) Uani 1 3 d S T P . .
S01 S 0.7845(3) 0.3457(3) 0.0836(7) 0.0391(9) Uani 1 1 d . . . . .
C11 C 0.8871(12) 0.4234(11) -0.0039(18) 0.033(4) Uani 1 1 d . . . . .
C12 C 0.8931(15) 0.3827(15) -0.1382(18) 0.043(5) Uani 1 1 d . . . . .
H12A H 0.853254 0.381931 -0.205922 0.065 Uiso 1 1 calc R U . . .
H12B H 0.879998 0.325442 -0.119048 0.065 Uiso 1 1 calc R U . . .
H12C H 0.949712 0.414656 -0.175585 0.065 Uiso 1 1 calc R U . . .
C13 C 0.8916(13) 0.5076(11) -0.021(3) 0.051(5) Uani 1 1 d . . . . .
H13A H 0.947177 0.548978 -0.054615 0.076 Uiso 1 1 calc R U . . .
H13B H 0.881073 0.525715 0.068127 0.076 Uiso 1 1 calc R U . . .
H13C H 0.849514 0.502237 -0.088423 0.076 Uiso 1 1 calc R U . . .
C14 C 0.9540(14) 0.4308(16) 0.106(2) 0.063(6) Uani 1 1 d . . . . .
H14A H 0.949780 0.376211 0.117490 0.095 Uiso 1 1 calc R U . . .
H14B H 0.943715 0.449501 0.194588 0.095 Uiso 1 1 calc R U . . .
H14C H 1.010044 0.471153 0.072737 0.095 Uiso 1 1 calc R U . . .
Bi02 Bi 0.666667 0.333333 0.43161(6) 0.0310(3) Uani 1 3 d S T P . .
S02 S 0.5461(3) 0.3159(3) 0.5897(6) 0.0383(9) Uani 1 1 d . . . . .
C21 C 0.4470(12) 0.2388(13) 0.4978(19) 0.041(5) Uani 1 1 d . . . . .
C22 C 0.4468(13) 0.1570(12) 0.470(2) 0.044(4) Uani 1 1 d . . . . .
H22A H 0.393971 0.116889 0.426123 0.066 Uiso 1 1 calc R U . . .
H22B H 0.453115 0.134088 0.557499 0.066 Uiso 1 1 calc R U . . .
H22C H 0.493150 0.167960 0.408016 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3769(14) 0.2204(15) 0.603(2) 0.059(5) Uani 1 1 d . . . . .
H23A H 0.379228 0.272715 0.629297 0.089 Uiso 1 1 calc R U . . .
H23B H 0.384406 0.194238 0.686089 0.089 Uiso 1 1 calc R U . . .
H23C H 0.322580 0.182680 0.561390 0.089 Uiso 1 1 calc R U . . .
C24 C 0.4387(16) 0.2816(15) 0.368(2) 0.051(5) Uani 1 1 d . . . . .
H24A H 0.480609 0.287824 0.299325 0.076 Uiso 1 1 calc R U . . .
H24B H 0.447308 0.336698 0.392170 0.076 Uiso 1 1 calc R U . . .
H24C H 0.382838 0.247594 0.328061 0.076 Uiso 1 1 calc R U . . .
Bi03 Bi 0.000000 0.000000 1.14293(8) 0.0323(3) Uani 1 3 d S T P . .
S03 S 0.1211(3) 0.0205(3) 0.9856(6) 0.0370(9) Uani 1 1 d . . . . .
C31 C 0.2161(13) 0.0981(13) 1.0774(19) 0.037(4) Uani 1 1 d . . . . .
C32 C 0.2151(14) 0.1818(13) 1.111(2) 0.041(4) Uani 1 1 d . . . . .
H32A H 0.267905 0.221919 1.154762 0.062 Uiso 1 1 calc R U . . .
H32B H 0.168865 0.169413 1.174236 0.062 Uiso 1 1 calc R U . . .
H32C H 0.207836 0.205465 1.024992 0.062 Uiso 1 1 calc R U . . .
C33 C 0.2276(17) 0.0634(16) 1.2159(18) 0.048(6) Uani 1 1 d . . . . .
H33A H 0.282514 0.102208 1.254593 0.072 Uiso 1 1 calc R U . . .
H33B H 0.223345 0.009132 1.199945 0.072 Uiso 1 1 calc R U . . .
H33C H 0.184108 0.056752 1.281158 0.072 Uiso 1 1 calc R U . . .
C34 C 0.2890(11) 0.1155(17) 0.981(2) 0.062(7) Uani 1 1 d . . . . .
H34A H 0.283390 0.062533 0.950008 0.093 Uiso 1 1 calc R U . . .
H34B H 0.341723 0.147617 1.031151 0.093 Uiso 1 1 calc R U . . .
H34C H 0.288399 0.147409 0.900558 0.093 Uiso 1 1 calc R U . . .


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
Bi01 S01 2.527(5) . ?
Bi01 S01 2.527(5) 3_665 ?
Bi01 S01 2.527(5) 2_655 ?
S01 C11 1.875(19) . ?
C11 C13 1.50(2) . ?
C11 C12 1.50(2) . ?
C11 C14 1.55(3) . ?
Bi02 S02 2.535(5) 2_655 ?
Bi02 S02 2.535(5) 3_665 ?
Bi02 S02 2.535(5) . ?
S02 C21 1.85(2) . ?
C21 C22 1.50(3) . ?
C21 C24 1.50(3) . ?
C21 C23 1.52(3) . ?
Bi03 S03 2.522(5) 2 ?
Bi03 S03 2.522(5) . ?
Bi03 S03 2.522(5) 3 ?
S03 C31 1.81(2) . ?
C31 C34 1.50(3) . ?
C31 C33 1.51(2) . ?
C31 C32 1.56(3) . ?

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
S01 Bi01 S01 88.40(19) . 3_665 ?
S01 Bi01 S01 88.40(19) . 2_655 ?
S01 Bi01 S01 88.40(19) 3_665 2_655 ?
C11 S01 Bi01 106.4(5) . . ?
C13 C11 C12 115.4(16) . . ?
C13 C11 C14 110.1(17) . . ?
C12 C11 C14 111.2(17) . . ?
C13 C11 S01 110.0(13) . . ?
C12 C11 S01 107.0(13) . . ?
C14 C11 S01 102.1(12) . . ?
S02 Bi02 S02 88.74(18) 2_655 3_665 ?
S02 Bi02 S02 88.74(18) 2_655 . ?
S02 Bi02 S02 88.74(18) 3_665 . ?
C21 S02 Bi02 105.6(6) . . ?
C22 C21 C24 114.4(16) . . ?
C22 C21 C23 108.1(17) . . ?
C24 C21 C23 111.2(18) . . ?
C22 C21 S02 110.5(14) . . ?
C24 C21 S02 107.7(15) . . ?
C23 C21 S02 104.4(13) . . ?
S03 Bi03 S03 88.75(19) 2 . ?
S03 Bi03 S03 88.75(19) 2 3 ?
S03 Bi03 S03 88.75(19) . 3 ?
C31 S03 Bi03 104.6(6) . . ?
C34 C31 C33 108.8(17) . . ?
C34 C31 C32 110.9(18) . . ?
C33 C31 C32 107.4(17) . . ?
C34 C31 S03 105.5(13) . . ?
C33 C31 S03 111.6(15) . . ?
C32 C31 S03 112.7(13) . . ?

_chemical_properties_physical    Air-sensitive,Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rx76
_audit_block_doi                 10.5517/ccdc.csd.cc2c9bnp
_database_code_depnum_ccdc_archive 'CCDC 2183722'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1515/ncrs-2022-0259 2022
loop_
_audit_author_name
_audit_author_address
'Ruixue Zhou'
;Xi an Jiaotong Liverpool University 
China
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'N-((Z)-amino(((E)-amino(phenylamino)methylene) amino)methylene)benzenaminium chloride --  benzo[f]isoquinolino[3,4-b][1,8]naphthyridine --  tetrahydrofurane (1/2/2)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C19 H11 N3), C14 H16 N5, 2(C4 H8 O), Cl'
_chemical_formula_sum            'C60 H54 Cl N11 O2'
_chemical_formula_weight         996.59

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6795(10)
_cell_length_b                   14.8391(12)
_cell_length_c                   18.0298(14)
_cell_angle_alpha                90.710(3)
_cell_angle_beta                 92.506(3)
_cell_angle_gamma                96.274(3)
_cell_volume                     2571.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5612
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      25.54

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.131
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41142
_diffrn_reflns_av_unetI/netI     0.1250
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.837
_diffrn_reflns_theta_max         30.587
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             15536
_reflns_number_gt                6655
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015b)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015b)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²+0.5461P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15536
_refine_ls_number_parameters     683
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1992
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_ref         0.2386
_refine_ls_wR_factor_gt          0.1871
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.84264(7) 0.62811(5) 0.75706(4) 0.0460(2) Uani 1 1 d . . . . .
N1 N 0.1298(3) 0.76108(17) 0.78522(13) 0.0400(6) Uani 1 1 d . . . . .
H1N H 0.048(3) 0.733(2) 0.7809(16) 0.053(10) Uiso 1 1 d . . . . .
N2 N 0.1876(3) 0.62834(18) 0.73783(14) 0.0429(6) Uani 1 1 d . . . . .
H2B H 0.233(3) 0.605(2) 0.7084(17) 0.049(9) Uiso 1 1 d . . . . .
H2C H 0.105(4) 0.610(2) 0.7382(17) 0.051(10) Uiso 1 1 d . . . . .
N3 N 0.3582(2) 0.75290(15) 0.75626(12) 0.0402(5) Uani 1 1 d . . . . .
N4 N 0.4797(3) 0.63091(18) 0.79316(15) 0.0460(6) Uani 1 1 d . . . . .
H4B H 0.552(4) 0.606(2) 0.7967(17) 0.055(10) Uiso 1 1 d . . . . .
H4C H 0.422(3) 0.6104(19) 0.8224(16) 0.043(9) Uiso 1 1 d . . . . .
N5 N 0.5854(3) 0.74384(17) 0.72597(13) 0.0408(6) Uani 1 1 d . . . . .
H5N H 0.648(3) 0.7145(19) 0.7293(16) 0.042(9) Uiso 1 1 d . . . . .
N6 N 0.2106(3) 0.67792(19) 0.94614(15) 0.0663(8) Uani 1 1 d . . . . .
N7 N 0.3222(3) 0.55316(19) 0.92495(13) 0.0539(7) Uani 1 1 d . . . . .
N8 N 0.4441(3) 0.4353(2) 0.89442(15) 0.0663(8) Uani 1 1 d . . . . .
N9 N 0.4405(3) 0.63848(18) 0.56850(14) 0.0546(7) Uani 1 1 d . . . . .
N10 N 0.2579(3) 0.53717(16) 0.59974(12) 0.0445(6) Uani 1 1 d . . . . .
N11 N 0.0755(3) 0.44527(19) 0.64271(13) 0.0549(7) Uani 1 1 d . . . . .
C1 C 0.1418(3) 0.84160(19) 0.82797(15) 0.0413(7) Uani 1 1 d . . . . .
C2 C 0.2646(4) 0.8851(2) 0.8580(2) 0.0628(9) Uani 1 1 d . . . . .
H2A H 0.348626 0.863166 0.848669 0.075 Uiso 1 1 calc R U . . .
C3 C 0.2625(5) 0.9617(3) 0.9023(2) 0.0803(12) Uani 1 1 d . . . . .
H3A H 0.346038 0.991167 0.922008 0.096 Uiso 1 1 calc R U . . .
C4 C 0.1413(5) 0.9952(3) 0.9176(2) 0.0843(13) Uani 1 1 d . . . . .
H4A H 0.141712 1.046815 0.947412 0.101 Uiso 1 1 calc R U . . .
C5 C 0.0190(5) 0.9515(3) 0.8886(2) 0.0840(13) Uani 1 1 d . . . . .
H5A H -0.064676 0.973114 0.899206 0.101 Uiso 1 1 calc R U . . .
C6 C 0.0186(4) 0.8756(2) 0.8435(2) 0.0638(9) Uani 1 1 d . . . . .
H6A H -0.065328 0.847079 0.823433 0.077 Uiso 1 1 calc R U . . .
C7 C 0.2301(3) 0.71271(18) 0.76098(13) 0.0362(6) Uani 1 1 d . . . . .
C8 C 0.4691(3) 0.70751(18) 0.75753(14) 0.0369(6) Uani 1 1 d . . . . .
C9 C 0.6074(3) 0.81463(19) 0.67556(15) 0.0419(7) Uani 1 1 d . . . . .
C10 C 0.5054(4) 0.8643(2) 0.64642(19) 0.0603(9) Uani 1 1 d . . . . .
H10A H 0.414133 0.852538 0.660677 0.072 Uiso 1 1 calc R U . . .
C11 C 0.5404(5) 0.9313(3) 0.5960(2) 0.0830(12) Uani 1 1 d . . . . .
H11A H 0.472070 0.965192 0.577067 0.100 Uiso 1 1 calc R U . . .
C12 C 0.6738(5) 0.9488(3) 0.5735(3) 0.0934(14) Uani 1 1 d . . . . .
H12A H 0.695621 0.993874 0.539194 0.112 Uiso 1 1 calc R U . . .
C13 C 0.7744(5) 0.8995(3) 0.6017(2) 0.0877(13) Uani 1 1 d . . . . .
H13A H 0.865082 0.910694 0.586336 0.105 Uiso 1 1 calc R U . . .
C14 C 0.7417(4) 0.8332(2) 0.65279(19) 0.0616(9) Uani 1 1 d . . . . .
H14A H 0.811115 0.800426 0.672229 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1286(4) 0.7193(2) 0.9854(2) 0.0704(11) Uani 1 1 d . . . . .
H15A H 0.112513 0.777245 0.970685 0.084 Uiso 1 1 calc R U . . .
C16 C 0.2365(3) 0.5924(2) 0.96797(15) 0.0497(8) Uani 1 1 d . . . . .
C17 C 0.3535(3) 0.4703(2) 0.94175(16) 0.0505(8) Uani 1 1 d . . . . .
C18 C 0.4764(4) 0.3553(3) 0.90744(19) 0.0694(10) Uani 1 1 d . . . . .
H18A H 0.537603 0.332514 0.875533 0.083 Uiso 1 1 calc R U . . .
C19 C 0.4278(3) 0.2969(2) 0.96631(17) 0.0564(8) Uani 1 1 d . . . . .
C20 C 0.4686(4) 0.2103(3) 0.9752(2) 0.0723(11) Uani 1 1 d . . . . .
H20A H 0.529989 0.189016 0.942648 0.087 Uiso 1 1 calc R U . . .
C21 C 0.4193(4) 0.1563(3) 1.0313(2) 0.0705(10) Uani 1 1 d . . . . .
H21A H 0.444861 0.097978 1.036312 0.085 Uiso 1 1 calc R U . . .
C22 C 0.3304(4) 0.1899(2) 1.08065(19) 0.0633(9) Uani 1 1 d . . . . .
H22A H 0.298405 0.154107 1.119668 0.076 Uiso 1 1 calc R U . . .
C23 C 0.2891(4) 0.2745(2) 1.07293(17) 0.0541(8) Uani 1 1 d . . . . .
H23A H 0.228147 0.295068 1.106115 0.065 Uiso 1 1 calc R U . . .
C24 C 0.3373(3) 0.3303(2) 1.01572(15) 0.0457(7) Uani 1 1 d . . . . .
C25 C 0.2988(3) 0.4208(2) 1.00322(14) 0.0422(7) Uani 1 1 d . . . . .
C26 C 0.2112(3) 0.4637(2) 1.04717(14) 0.0435(7) Uani 1 1 d . . . . .
H26A H 0.174330 0.434025 1.088214 0.052 Uiso 1 1 calc R U . . .
C27 C 0.1774(3) 0.54951(19) 1.03123(14) 0.0414(7) Uani 1 1 d . . . . .
C28 C 0.0851(3) 0.59818(19) 1.07370(15) 0.0433(7) Uani 1 1 d . . . . .
C29 C 0.0166(3) 0.5638(2) 1.13616(16) 0.0523(8) Uani 1 1 d . . . . .
H29A H 0.032053 0.506809 1.153408 0.063 Uiso 1 1 calc R U . . .
C30 C -0.0727(4) 0.6133(2) 1.17203(18) 0.0608(9) Uani 1 1 d . . . . .
H30A H -0.117802 0.589495 1.213102 0.073 Uiso 1 1 calc R U . . .
C31 C -0.0961(4) 0.6992(2) 1.14713(19) 0.0663(10) Uani 1 1 d . . . . .
H31A H -0.156808 0.732387 1.171691 0.080 Uiso 1 1 calc R U . . .
C32 C -0.0311(4) 0.7343(2) 1.08754(19) 0.0657(10) Uani 1 1 d . . . . .
H32A H -0.046795 0.791824 1.071629 0.079 Uiso 1 1 calc R U . . .
C33 C 0.0597(4) 0.6848(2) 1.04940(16) 0.0519(8) Uani 1 1 d . . . . .
C34 C 0.5200(4) 0.6734(2) 0.51832(18) 0.0568(8) Uani 1 1 d . . . . .
H34A H 0.587601 0.720183 0.533328 0.068 Uiso 1 1 calc R U . . .
C35 C 0.3393(3) 0.56916(19) 0.54623(15) 0.0421(7) Uani 1 1 d . . . . .
C36 C 0.1572(3) 0.4708(2) 0.58368(14) 0.0420(7) Uani 1 1 d . . . . .
C37 C -0.0231(4) 0.3810(2) 0.63096(17) 0.0590(9) Uani 1 1 d . . . . .
H37A H -0.078014 0.364880 0.670781 0.071 Uiso 1 1 calc R U . . .
C38 C -0.0575(3) 0.3312(2) 0.56224(16) 0.0488(7) Uani 1 1 d . . . . .
C39 C -0.1662(4) 0.2616(2) 0.5546(2) 0.0642(9) Uani 1 1 d . . . . .
H39A H -0.219080 0.245937 0.595268 0.077 Uiso 1 1 calc R U . . .
C40 C -0.1966(4) 0.2161(2) 0.4889(2) 0.0717(11) Uani 1 1 d . . . . .
H40A H -0.269932 0.170013 0.484523 0.086 Uiso 1 1 calc R U . . .
C41 C -0.1161(4) 0.2395(2) 0.4279(2) 0.0657(10) Uani 1 1 d . . . . .
H41A H -0.134883 0.207744 0.383177 0.079 Uiso 1 1 calc R U . . .
C42 C -0.0104(4) 0.3083(2) 0.43350(17) 0.0528(8) Uani 1 1 d . . . . .
H42A H 0.040473 0.323802 0.392076 0.063 Uiso 1 1 calc R U . . .
C43 C 0.0230(3) 0.35629(18) 0.50097(15) 0.0413(7) Uani 1 1 d . . . . .
C44 C 0.1328(3) 0.42902(18) 0.51176(14) 0.0370(6) Uani 1 1 d . . . . .
C45 C 0.2181(3) 0.46372(18) 0.45685(14) 0.0394(6) Uani 1 1 d . . . . .
H45A H 0.205377 0.439093 0.409036 0.047 Uiso 1 1 calc R U . . .
C46 C 0.3216(3) 0.53412(18) 0.47161(14) 0.0392(6) Uani 1 1 d . . . . .
C47 C 0.4129(3) 0.57585(19) 0.41702(15) 0.0439(7) Uani 1 1 d . . . . .
C48 C 0.4064(4) 0.5487(2) 0.34172(16) 0.0570(9) Uani 1 1 d . . . . .
H48A H 0.340018 0.502365 0.324331 0.068 Uiso 1 1 calc R U . . .
C49 C 0.4984(4) 0.5910(2) 0.29414(19) 0.0712(11) Uani 1 1 d . . . . .
H49A H 0.493804 0.572582 0.244525 0.085 Uiso 1 1 calc R U . . .
C50 C 0.5984(4) 0.6609(3) 0.3184(2) 0.0740(11) Uani 1 1 d . . . . .
H50A H 0.660367 0.688632 0.285456 0.089 Uiso 1 1 calc R U . . .
C51 C 0.6046(4) 0.6883(2) 0.3911(2) 0.0680(10) Uani 1 1 d . . . . .
H51A H 0.670467 0.735485 0.407478 0.082 Uiso 1 1 calc R U . . .
C52 C 0.5133(3) 0.6463(2) 0.44113(17) 0.0499(7) Uani 1 1 d . . . . .
O1 O 0.8600(8) 0.9901(5) 0.4013(4) 0.121(3) Uiso 0.609(12) 1 d D . P A 1
C53 C 0.776(2) 0.9786(12) 0.3276(8) 0.203(7) Uiso 0.609(12) 1 d D . P A 1
H53A H 0.677453 0.969956 0.337297 0.243 Uiso 0.609(12) 1 calc R U P A 1
H53B H 0.792830 1.033435 0.299177 0.243 Uiso 0.609(12) 1 calc R U P A 1
C54 C 0.8103(16) 0.9037(8) 0.2852(6) 0.149(4) Uiso 0.609(12) 1 d D . P A 1
H54A H 0.725995 0.865788 0.269080 0.179 Uiso 0.609(12) 1 calc R U P A 1
H54B H 0.857483 0.925262 0.241376 0.179 Uiso 0.609(12) 1 calc R U P A 1
C55 C 0.8978(13) 0.8523(7) 0.3286(5) 0.111(3) Uiso 0.609(12) 1 d D . P A 1
H55A H 0.985218 0.848284 0.305096 0.133 Uiso 0.609(12) 1 calc R U P A 1
H55B H 0.853049 0.791455 0.335726 0.133 Uiso 0.609(12) 1 calc R U P A 1
C56 C 0.920(2) 0.9004(10) 0.3974(8) 0.162(7) Uiso 0.609(12) 1 d D . P A 1
H56A H 1.019465 0.911270 0.408520 0.195 Uiso 0.609(12) 1 calc R U P A 1
H56B H 0.880392 0.861948 0.435987 0.195 Uiso 0.609(12) 1 calc R U P A 1
O1A O 0.8489(16) 1.0102(8) 0.3281(7) 0.154(6) Uiso 0.391(12) 1 d D . P A 2
C53A C 0.899(2) 0.9330(11) 0.2862(7) 0.119(6) Uiso 0.391(12) 1 d D . P A 2
H53C H 0.822799 0.896754 0.259719 0.143 Uiso 0.391(12) 1 calc R U P A 2
H53D H 0.967856 0.954870 0.251082 0.143 Uiso 0.391(12) 1 calc R U P A 2
C54A C 0.9607(19) 0.8814(11) 0.3443(8) 0.105(5) Uiso 0.391(12) 1 d D . P A 2
H54C H 1.061262 0.894439 0.346601 0.126 Uiso 0.391(12) 1 calc R U P A 2
H54D H 0.936858 0.816877 0.335363 0.126 Uiso 0.391(12) 1 calc R U P A 2
C55A C 0.901(2) 0.9105(14) 0.4155(8) 0.117(7) Uiso 0.391(12) 1 d D . P A 2
H55C H 0.874376 0.858908 0.446130 0.141 Uiso 0.391(12) 1 calc R U P A 2
H55D H 0.967498 0.953159 0.443577 0.141 Uiso 0.391(12) 1 calc R U P A 2
C56A C 0.786(2) 0.9516(14) 0.3899(11) 0.153(7) Uiso 0.391(12) 1 d D . P A 2
H56C H 0.751199 0.988164 0.428441 0.184 Uiso 0.391(12) 1 calc R U P A 2
H56D H 0.711436 0.907224 0.370705 0.184 Uiso 0.391(12) 1 calc R U P A 2
O2 O 0.3367(10) 0.9454(6) 0.1448(4) 0.148(3) Uiso 0.599(9) 1 d D . P B 1
C57 C 0.4119(19) 0.9521(10) 0.2184(9) 0.200(7) Uiso 0.599(9) 1 d D . P B 1
H57A H 0.510958 0.954579 0.211308 0.240 Uiso 0.599(9) 1 calc R U P B 1
H57B H 0.395070 1.008199 0.242866 0.240 Uiso 0.599(9) 1 calc R U P B 1
C58 C 0.3699(18) 0.8753(11) 0.2674(7) 0.193(6) Uiso 0.599(9) 1 d D . P B 1
H58A H 0.319176 0.894256 0.309020 0.231 Uiso 0.599(9) 1 calc R U P B 1
H58B H 0.449332 0.846135 0.285613 0.231 Uiso 0.599(9) 1 calc R U P B 1
C59 C 0.2763(16) 0.8143(8) 0.2126(7) 0.148(5) Uiso 0.599(9) 1 d D . P B 1
H59A H 0.323476 0.764040 0.195530 0.178 Uiso 0.599(9) 1 calc R U P B 1
H59B H 0.190845 0.790622 0.235067 0.178 Uiso 0.599(9) 1 calc R U P B 1
C60 C 0.2500(12) 0.8715(7) 0.1550(6) 0.144(4) Uiso 0.599(9) 1 d D . P B 1
H60A H 0.243875 0.835788 0.109385 0.172 Uiso 0.599(9) 1 calc R U P B 1
H60D H 0.158603 0.890806 0.161577 0.172 Uiso 0.599(9) 1 calc R U P B 1
O2A O 0.349(2) 0.8073(12) 0.2464(12) 0.233(8) Uiso 0.401(9) 1 d D . P B 2
C57A C 0.4670(18) 0.8702(14) 0.2211(12) 0.177(8) Uiso 0.401(9) 1 d D . P B 2
H57C H 0.514391 0.903178 0.263318 0.212 Uiso 0.401(9) 1 calc R U P B 2
H57D H 0.533198 0.836123 0.197210 0.212 Uiso 0.401(9) 1 calc R U P B 2
C58A C 0.414(3) 0.9333(16) 0.1691(14) 0.202(11) Uiso 0.401(9) 1 d D . P B 2
H58C H 0.387354 0.905034 0.120962 0.242 Uiso 0.401(9) 1 calc R U P B 2
H58D H 0.479010 0.986740 0.163096 0.242 Uiso 0.401(9) 1 calc R U P B 2
C59A C 0.289(2) 0.9541(12) 0.2105(12) 0.172(8) Uiso 0.401(9) 1 d D . P B 2
H59C H 0.314680 1.001042 0.248053 0.206 Uiso 0.401(9) 1 calc R U P B 2
H59D H 0.217470 0.973568 0.176886 0.206 Uiso 0.401(9) 1 calc R U P B 2
C60A C 0.245(2) 0.8729(17) 0.2423(17) 0.229(12) Uiso 0.401(9) 1 d D . P B 2
H60B H 0.162912 0.845287 0.214087 0.275 Uiso 0.401(9) 1 calc R U P B 2
H60C H 0.216803 0.884981 0.292167 0.275 Uiso 0.401(9) 1 calc R U P B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
N1 C7 1.352(3) . ?
N1 C1 1.405(4) . ?
N1 H1N 0.86(3) . ?
N2 C7 1.331(4) . ?
N2 H2B 0.80(3) . ?
N2 H2C 0.82(3) . ?
N3 C7 1.323(3) . ?
N3 C8 1.327(3) . ?
N4 C8 1.324(4) . ?
N4 H4B 0.83(3) . ?
N4 H4C 0.82(3) . ?
N5 C8 1.347(3) . ?
N5 C9 1.402(4) . ?
N5 H5N 0.78(3) . ?
N6 C15 1.285(4) . ?
N6 C16 1.379(4) . ?
N7 C16 1.334(4) . ?
N7 C17 1.334(4) . ?
N8 C18 1.282(4) . ?
N8 C17 1.386(4) . ?
N9 C34 1.290(4) . ?
N9 C35 1.384(4) . ?
N10 C36 1.328(4) . ?
N10 C35 1.332(4) . ?
N11 C37 1.282(4) . ?
N11 C36 1.385(3) . ?
C1 C2 1.375(4) . ?
C1 C6 1.383(4) . ?
C2 C3 1.383(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.360(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.366(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.380(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C9 C14 1.380(4) . ?
C9 C10 1.384(4) . ?
C10 C11 1.380(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.369(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.365(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.378(5) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C33 1.431(5) . ?
C15 H15A 0.9300 . ?
C16 C27 1.424(4) . ?
C17 C25 1.426(4) . ?
C18 C19 1.440(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.395(5) . ?
C19 C24 1.399(4) . ?
C20 C21 1.368(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.390(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.365(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.396(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.450(4) . ?
C25 C26 1.384(4) . ?
C26 C27 1.380(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.447(4) . ?
C28 C29 1.405(4) . ?
C28 C33 1.407(4) . ?
C29 C30 1.371(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.395(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.350(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.402(5) . ?
C32 H32A 0.9300 . ?
C34 C52 1.440(4) . ?
C34 H34A 0.9300 . ?
C35 C46 1.433(4) . ?
C36 C44 1.429(4) . ?
C37 C38 1.442(5) . ?
C37 H37A 0.9300 . ?
C38 C39 1.392(5) . ?
C38 C43 1.410(4) . ?
C39 C40 1.362(5) . ?
C39 H39A 0.9300 . ?
C40 C41 1.400(5) . ?
C40 H40A 0.9300 . ?
C41 C42 1.364(5) . ?
C41 H41A 0.9300 . ?
C42 C43 1.409(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.434(4) . ?
C44 C45 1.385(4) . ?
C45 C46 1.381(4) . ?
C45 H45A 0.9300 . ?
C46 C47 1.451(4) . ?
C47 C52 1.399(4) . ?
C47 C48 1.408(4) . ?
C48 C49 1.371(4) . ?
C48 H48A 0.9300 . ?
C49 C50 1.392(5) . ?
C49 H49A 0.9300 . ?
C50 C51 1.364(5) . ?
C50 H50A 0.9300 . ?
C51 C52 1.395(4) . ?
C51 H51A 0.9300 . ?
O1 C56 1.512(13) . ?
O1 C53 1.526(14) . ?
C53 C54 1.419(13) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.419(11) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.420(13) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
O1A C53A 1.502(13) . ?
O1A C56A 1.528(16) . ?
C53A C54A 1.450(14) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C54A C55A 1.505(16) . ?
C54A H54C 0.9700 . ?
C54A H54D 0.9700 . ?
C55A C56A 1.395(15) . ?
C55A H55C 0.9700 . ?
C55A H55D 0.9700 . ?
C56A H56C 0.9700 . ?
C56A H56D 0.9700 . ?
O2 C60 1.326(10) . ?
O2 C57 1.482(13) . ?
C57 C58 1.482(13) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.528(14) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.382(12) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60D 0.9700 . ?
O2A C60A 1.478(16) . ?
O2A C57A 1.487(16) . ?
C57A C58A 1.452(17) . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
C58A C59A 1.503(17) . ?
C58A H58C 0.9700 . ?
C58A H58D 0.9700 . ?
C59A C60A 1.376(15) . ?
C59A H59C 0.9700 . ?
C59A H59D 0.9700 . ?
C60A H60B 0.9700 . ?
C60A H60C 0.9700 . ?

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
C7 N1 C1 129.8(3) . . ?
C7 N1 H1N 114(2) . . ?
C1 N1 H1N 115(2) . . ?
C7 N2 H2B 119(2) . . ?
C7 N2 H2C 119(2) . . ?
H2B N2 H2C 117(3) . . ?
C7 N3 C8 122.8(2) . . ?
C8 N4 H4B 123(2) . . ?
C8 N4 H4C 123(2) . . ?
H4B N4 H4C 112(3) . . ?
C8 N5 C9 131.2(3) . . ?
C8 N5 H5N 115(2) . . ?
C9 N5 H5N 113(2) . . ?
C15 N6 C16 117.3(3) . . ?
C16 N7 C17 118.7(2) . . ?
C18 N8 C17 117.2(3) . . ?
C34 N9 C35 117.2(3) . . ?
C36 N10 C35 119.2(2) . . ?
C37 N11 C36 117.4(3) . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 N1 124.9(3) . . ?
C6 C1 N1 116.3(3) . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 H6A 119.7 . . ?
C1 C6 H6A 119.7 . . ?
N3 C7 N2 124.7(3) . . ?
N3 C7 N1 119.3(3) . . ?
N2 C7 N1 115.8(3) . . ?
N4 C8 N3 124.9(3) . . ?
N4 C8 N5 115.6(3) . . ?
N3 C8 N5 119.2(3) . . ?
C14 C9 C10 118.9(3) . . ?
C14 C9 N5 115.9(3) . . ?
C10 C9 N5 125.2(3) . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C9 120.9(3) . . ?
C13 C14 H14A 119.5 . . ?
C9 C14 H14A 119.5 . . ?
N6 C15 C33 126.3(3) . . ?
N6 C15 H15A 116.9 . . ?
C33 C15 H15A 116.9 . . ?
N7 C16 N6 114.3(3) . . ?
N7 C16 C27 122.7(3) . . ?
N6 C16 C27 123.0(3) . . ?
N7 C17 N8 114.6(3) . . ?
N7 C17 C25 123.2(3) . . ?
N8 C17 C25 122.2(3) . . ?
N8 C18 C19 126.8(3) . . ?
N8 C18 H18A 116.6 . . ?
C19 C18 H18A 116.6 . . ?
C20 C19 C24 120.2(3) . . ?
C20 C19 C18 122.3(3) . . ?
C24 C19 C18 117.6(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 119.0(3) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C23 C24 C19 118.2(3) . . ?
C23 C24 C25 124.4(3) . . ?
C19 C24 C25 117.4(3) . . ?
C26 C25 C17 116.7(3) . . ?
C26 C25 C24 124.5(2) . . ?
C17 C25 C24 118.8(3) . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
C26 C27 C16 117.5(3) . . ?
C26 C27 C28 124.5(2) . . ?
C16 C27 C28 118.0(3) . . ?
C29 C28 C33 118.0(3) . . ?
C29 C28 C27 124.5(3) . . ?
C33 C28 C27 117.5(3) . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C32 C33 C28 120.0(3) . . ?
C32 C33 C15 122.2(3) . . ?
C28 C33 C15 117.9(3) . . ?
N9 C34 C52 125.9(3) . . ?
N9 C34 H34A 117.1 . . ?
C52 C34 H34A 117.1 . . ?
N10 C35 N9 114.7(2) . . ?
N10 C35 C46 122.0(3) . . ?
N9 C35 C46 123.3(3) . . ?
N10 C36 N11 114.3(2) . . ?
N10 C36 C44 123.5(3) . . ?
N11 C36 C44 122.1(3) . . ?
N11 C37 C38 126.6(3) . . ?
N11 C37 H37A 116.7 . . ?
C38 C37 H37A 116.7 . . ?
C39 C38 C43 120.0(3) . . ?
C39 C38 C37 122.7(3) . . ?
C43 C38 C37 117.3(3) . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39A 119.3 . . ?
C38 C39 H39A 119.3 . . ?
C39 C40 C41 119.1(3) . . ?
C39 C40 H40A 120.4 . . ?
C41 C40 H40A 120.4 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?
C41 C42 C43 121.1(3) . . ?
C41 C42 H42A 119.5 . . ?
C43 C42 H42A 119.5 . . ?
C42 C43 C38 117.7(3) . . ?
C42 C43 C44 124.7(3) . . ?
C38 C43 C44 117.6(3) . . ?
C45 C44 C36 116.3(3) . . ?
C45 C44 C43 124.8(2) . . ?
C36 C44 C43 118.9(2) . . ?
C46 C45 C44 121.4(2) . . ?
C46 C45 H45A 119.3 . . ?
C44 C45 H45A 119.3 . . ?
C45 C46 C35 117.6(3) . . ?
C45 C46 C47 124.9(2) . . ?
C35 C46 C47 117.5(3) . . ?
C52 C47 C48 118.6(3) . . ?
C52 C47 C46 117.8(2) . . ?
C48 C47 C46 123.6(3) . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 H48A 120.2 . . ?
C47 C48 H48A 120.2 . . ?
C48 C49 C50 121.5(3) . . ?
C48 C49 H49A 119.2 . . ?
C50 C49 H49A 119.2 . . ?
C51 C50 C49 119.2(3) . . ?
C51 C50 H50A 120.4 . . ?
C49 C50 H50A 120.4 . . ?
C50 C51 C52 120.8(3) . . ?
C50 C51 H51A 119.6 . . ?
C52 C51 H51A 119.6 . . ?
C51 C52 C47 120.2(3) . . ?
C51 C52 C34 121.5(3) . . ?
C47 C52 C34 118.3(3) . . ?
C56 O1 C53 96.3(9) . . ?
C54 C53 O1 112.1(10) . . ?
C54 C53 H53A 109.2 . . ?
O1 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
O1 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C55 C54 C53 109.8(10) . . ?
C55 C54 H54A 109.7 . . ?
C53 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C54 C55 C56 104.7(9) . . ?
C54 C55 H55A 110.8 . . ?
C56 C55 H55A 110.8 . . ?
C54 C55 H55B 110.8 . . ?
C56 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
C55 C56 O1 115.8(10) . . ?
C55 C56 H56A 108.3 . . ?
O1 C56 H56A 108.3 . . ?
C55 C56 H56B 108.3 . . ?
O1 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
C53A O1A C56A 95.3(10) . . ?
C54A C53A O1A 103.1(11) . . ?
C54A C53A H53C 111.1 . . ?
O1A C53A H53C 111.1 . . ?
C54A C53A H53D 111.1 . . ?
O1A C53A H53D 111.1 . . ?
H53C C53A H53D 109.1 . . ?
C53A C54A C55A 105.8(11) . . ?
C53A C54A H54C 110.6 . . ?
C55A C54A H54C 110.6 . . ?
C53A C54A H54D 110.6 . . ?
C55A C54A H54D 110.6 . . ?
H54C C54A H54D 108.7 . . ?
C56A C55A C54A 102.4(12) . . ?
C56A C55A H55C 111.3 . . ?
C54A C55A H55C 111.3 . . ?
C56A C55A H55D 111.3 . . ?
C54A C55A H55D 111.3 . . ?
H55C C55A H55D 109.2 . . ?
C55A C56A O1A 100.7(14) . . ?
C55A C56A H56C 111.6 . . ?
O1A C56A H56C 111.6 . . ?
C55A C56A H56D 111.6 . . ?
O1A C56A H56D 111.6 . . ?
H56C C56A H56D 109.4 . . ?
C60 O2 C57 99.3(9) . . ?
C58 C57 O2 113.4(10) . . ?
C58 C57 H57A 108.9 . . ?
O2 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
O2 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
C57 C58 C59 99.9(10) . . ?
C57 C58 H58A 111.8 . . ?
C59 C58 H58A 111.8 . . ?
C57 C58 H58B 111.8 . . ?
C59 C58 H58B 111.8 . . ?
H58A C58 H58B 109.5 . . ?
C60 C59 C58 103.5(10) . . ?
C60 C59 H59A 111.1 . . ?
C58 C59 H59A 111.1 . . ?
C60 C59 H59B 111.1 . . ?
C58 C59 H59B 111.1 . . ?
H59A C59 H59B 109.0 . . ?
O2 C60 C59 119.9(10) . . ?
O2 C60 H60A 107.4 . . ?
C59 C60 H60A 107.4 . . ?
O2 C60 H60D 107.4 . . ?
C59 C60 H60D 107.4 . . ?
H60A C60 H60D 106.9 . . ?
C60A O2A C57A 96.3(12) . . ?
C58A C57A O2A 108.9(14) . . ?
C58A C57A H57C 109.9 . . ?
O2A C57A H57C 109.9 . . ?
C58A C57A H57D 109.9 . . ?
O2A C57A H57D 109.9 . . ?
H57C C57A H57D 108.3 . . ?
C57A C58A C59A 98.4(15) . . ?
C57A C58A H58C 112.1 . . ?
C59A C58A H58C 112.1 . . ?
C57A C58A H58D 112.1 . . ?
C59A C58A H58D 112.1 . . ?
H58C C58A H58D 109.7 . . ?
C60A C59A C58A 103.5(14) . . ?
C60A C59A H59C 111.1 . . ?
C58A C59A H59C 111.1 . . ?
C60A C59A H59D 111.1 . . ?
C58A C59A H59D 111.1 . . ?
H59C C59A H59D 109.0 . . ?
C59A C60A O2A 114.8(15) . . ?
C59A C60A H60B 108.6 . . ?
O2A C60A H60B 108.6 . . ?
C59A C60A H60C 108.6 . . ?
O2A C60A H60C 108.6 . . ?
H60B C60A H60C 107.5 . . ?

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
C7 N1 C1 C2 -4.2(5) . . . . ?
C7 N1 C1 C6 179.4(3) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
N1 C1 C2 C3 -176.8(3) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C4 C5 C6 C1 1.0(6) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
N1 C1 C6 C5 176.4(3) . . . . ?
C8 N3 C7 N2 -28.8(4) . . . . ?
C8 N3 C7 N1 156.9(2) . . . . ?
C1 N1 C7 N3 -21.5(4) . . . . ?
C1 N1 C7 N2 163.7(3) . . . . ?
C7 N3 C8 N4 -30.4(4) . . . . ?
C7 N3 C8 N5 155.5(3) . . . . ?
C9 N5 C8 N4 168.9(3) . . . . ?
C9 N5 C8 N3 -16.4(4) . . . . ?
C8 N5 C9 C14 -178.4(3) . . . . ?
C8 N5 C9 C10 -0.1(5) . . . . ?
C14 C9 C10 C11 -0.5(5) . . . . ?
N5 C9 C10 C11 -178.8(3) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
C10 C11 C12 C13 -0.5(7) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C12 C13 C14 C9 0.8(7) . . . . ?
C10 C9 C14 C13 -0.3(5) . . . . ?
N5 C9 C14 C13 178.0(3) . . . . ?
C16 N6 C15 C33 -0.8(6) . . . . ?
C17 N7 C16 N6 179.9(3) . . . . ?
C17 N7 C16 C27 0.2(5) . . . . ?
C15 N6 C16 N7 180.0(3) . . . . ?
C15 N6 C16 C27 -0.3(5) . . . . ?
C16 N7 C17 N8 -179.5(3) . . . . ?
C16 N7 C17 C25 0.7(5) . . . . ?
C18 N8 C17 N7 -179.1(3) . . . . ?
C18 N8 C17 C25 0.8(5) . . . . ?
C17 N8 C18 C19 0.3(6) . . . . ?
N8 C18 C19 C20 179.4(4) . . . . ?
N8 C18 C19 C24 -1.0(6) . . . . ?
C24 C19 C20 C21 1.1(5) . . . . ?
C18 C19 C20 C21 -179.3(4) . . . . ?
C19 C20 C21 C22 -1.6(6) . . . . ?
C20 C21 C22 C23 1.7(6) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C22 C23 C24 C19 0.6(5) . . . . ?
C22 C23 C24 C25 179.8(3) . . . . ?
C20 C19 C24 C23 -0.6(5) . . . . ?
C18 C19 C24 C23 179.8(3) . . . . ?
C20 C19 C24 C25 -179.9(3) . . . . ?
C18 C19 C24 C25 0.6(4) . . . . ?
N7 C17 C25 C26 -1.2(4) . . . . ?
N8 C17 C25 C26 178.9(3) . . . . ?
N7 C17 C25 C24 178.7(3) . . . . ?
N8 C17 C25 C24 -1.1(4) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C19 C24 C25 C26 -179.7(3) . . . . ?
C23 C24 C25 C17 -178.8(3) . . . . ?
C19 C24 C25 C17 0.4(4) . . . . ?
C17 C25 C26 C27 0.9(4) . . . . ?
C24 C25 C26 C27 -179.0(3) . . . . ?
C25 C26 C27 C16 -0.1(4) . . . . ?
C25 C26 C27 C28 179.0(3) . . . . ?
N7 C16 C27 C26 -0.5(5) . . . . ?
N6 C16 C27 C26 179.8(3) . . . . ?
N7 C16 C27 C28 -179.7(3) . . . . ?
N6 C16 C27 C28 0.6(4) . . . . ?
C26 C27 C28 C29 -0.8(5) . . . . ?
C16 C27 C28 C29 178.4(3) . . . . ?
C26 C27 C28 C33 -179.0(3) . . . . ?
C16 C27 C28 C33 0.1(4) . . . . ?
C33 C28 C29 C30 0.3(5) . . . . ?
C27 C28 C29 C30 -178.0(3) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C32 0.0(6) . . . . ?
C30 C31 C32 C33 0.6(6) . . . . ?
C31 C32 C33 C28 -0.7(5) . . . . ?
C31 C32 C33 C15 179.0(4) . . . . ?
C29 C28 C33 C32 0.3(5) . . . . ?
C27 C28 C33 C32 178.7(3) . . . . ?
C29 C28 C33 C15 -179.4(3) . . . . ?
C27 C28 C33 C15 -1.0(4) . . . . ?
N6 C15 C33 C32 -178.2(4) . . . . ?
N6 C15 C33 C28 1.5(6) . . . . ?
C35 N9 C34 C52 -0.3(5) . . . . ?
C36 N10 C35 N9 179.7(2) . . . . ?
C36 N10 C35 C46 0.0(4) . . . . ?
C34 N9 C35 N10 -178.3(3) . . . . ?
C34 N9 C35 C46 1.3(4) . . . . ?
C35 N10 C36 N11 -177.5(2) . . . . ?
C35 N10 C36 C44 1.9(4) . . . . ?
C37 N11 C36 N10 -179.5(3) . . . . ?
C37 N11 C36 C44 1.0(4) . . . . ?
C36 N11 C37 C38 0.7(5) . . . . ?
N11 C37 C38 C39 179.4(3) . . . . ?
N11 C37 C38 C43 -1.3(5) . . . . ?
C43 C38 C39 C40 0.5(5) . . . . ?
C37 C38 C39 C40 179.7(3) . . . . ?
C38 C39 C40 C41 0.5(5) . . . . ?
C39 C40 C41 C42 -1.5(6) . . . . ?
C40 C41 C42 C43 1.5(5) . . . . ?
C41 C42 C43 C38 -0.6(4) . . . . ?
C41 C42 C43 C44 179.6(3) . . . . ?
C39 C38 C43 C42 -0.4(4) . . . . ?
C37 C38 C43 C42 -179.7(3) . . . . ?
C39 C38 C43 C44 179.4(3) . . . . ?
C37 C38 C43 C44 0.1(4) . . . . ?
N10 C36 C44 C45 -2.2(4) . . . . ?
N11 C36 C44 C45 177.2(3) . . . . ?
N10 C36 C44 C43 178.5(2) . . . . ?
N11 C36 C44 C43 -2.1(4) . . . . ?
C42 C43 C44 C45 2.0(4) . . . . ?
C38 C43 C44 C45 -177.8(3) . . . . ?
C42 C43 C44 C36 -178.8(3) . . . . ?
C38 C43 C44 C36 1.4(4) . . . . ?
C36 C44 C45 C46 0.7(4) . . . . ?
C43 C44 C45 C46 179.9(2) . . . . ?
C44 C45 C46 C35 1.0(4) . . . . ?
C44 C45 C46 C47 -178.4(3) . . . . ?
N10 C35 C46 C45 -1.4(4) . . . . ?
N9 C35 C46 C45 178.9(3) . . . . ?
N10 C35 C46 C47 178.0(3) . . . . ?
N9 C35 C46 C47 -1.7(4) . . . . ?
C45 C46 C47 C52 -179.6(3) . . . . ?
C35 C46 C47 C52 1.0(4) . . . . ?
C45 C46 C47 C48 -0.1(4) . . . . ?
C35 C46 C47 C48 -179.5(3) . . . . ?
C52 C47 C48 C49 0.5(5) . . . . ?
C46 C47 C48 C49 -178.9(3) . . . . ?
C47 C48 C49 C50 -0.3(6) . . . . ?
C48 C49 C50 C51 -0.4(6) . . . . ?
C49 C50 C51 C52 0.8(6) . . . . ?
C50 C51 C52 C47 -0.6(5) . . . . ?
C50 C51 C52 C34 178.9(3) . . . . ?
C48 C47 C52 C51 -0.1(5) . . . . ?
C46 C47 C52 C51 179.4(3) . . . . ?
C48 C47 C52 C34 -179.6(3) . . . . ?
C46 C47 C52 C34 -0.1(4) . . . . ?
N9 C34 C52 C51 -179.8(3) . . . . ?
N9 C34 C52 C47 -0.2(5) . . . . ?
C56 O1 C53 C54 -10.9(18) . . . . ?
O1 C53 C54 C55 9(2) . . . . ?
C53 C54 C55 C56 -2.4(19) . . . . ?
C54 C55 C56 O1 -5(2) . . . . ?
C53 O1 C56 C55 9.8(19) . . . . ?
C56A O1A C53A C54A -44.2(17) . . . . ?
O1A C53A C54A C55A 18.9(18) . . . . ?
C53A C54A C55A C56A 17(2) . . . . ?
C54A C55A C56A O1A -45.8(19) . . . . ?
C53A O1A C56A C55A 56.5(18) . . . . ?
C60 O2 C57 C58 4.2(18) . . . . ?
O2 C57 C58 C59 7(2) . . . . ?
C57 C58 C59 C60 -15.8(18) . . . . ?
C57 O2 C60 C59 -17.3(16) . . . . ?
C58 C59 C60 O2 22.8(18) . . . . ?
C60A O2A C57A C58A -32(3) . . . . ?
O2A C57A C58A C59A 43(3) . . . . ?
C57A C58A C59A C60A -36(3) . . . . ?
C58A C59A C60A O2A 18(4) . . . . ?
C57A O2A C60A C59A 8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N Cl1 0.86(3) 2.40(3) 3.245(3) 168(3) 1_455 yes
N2 H2B N10 0.80(3) 2.23(3) 2.959(3) 152(3) . yes
N2 H2B N11 0.80(3) 2.88(3) 3.252(4) 110(3) . yes
N2 H2C Cl1 0.82(3) 2.61(3) 3.371(3) 154(3) 1_455 yes
N4 H4B Cl1 0.83(3) 2.92(3) 3.606(3) 142(3) . yes
N4 H4C N7 0.82(3) 2.26(3) 3.050(4) 163(3) . yes
N4 H4C N8 0.82(3) 2.94(3) 3.442(4) 121(2) . yes
N5 H5N Cl1 0.78(3) 2.43(3) 3.209(3) 172(3) . yes
C2 H2A N3 0.93 2.33 2.913(4) 120.1 . yes
C10 H10A N3 0.93 2.33 2.915(4) 120.7 . yes
C23 H23A Cl1 0.93 2.85 3.708(3) 154.5 2_667 yes
C26 H26A Cl1 0.93 2.95 3.835(3) 158.5 2_667 yes
C29 H29A Cl1 0.93 2.92 3.798(3) 158.1 2_667 yes
C42 H42A Cl1 0.93 3.03 3.945(3) 170.0 2_666 yes
C45 H45A Cl1 0.93 3.14 4.071(3) 175.2 2_666 yes
C48 H48A Cl1 0.93 2.83 3.741(4) 168.4 2_666 yes

_refine_diff_density_max         0.412
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.048



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2183715'
loop_
_audit_author_name
_audit_author_address
'liu yanan'
;henan university
China
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_audit_creation_date             2022-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 Cd N6 O43 Ru Si W11, 6(C2 H8 N)'
_chemical_formula_sum            'C44 H70 Cd N12 O43 Ru Si W11'
_chemical_formula_weight         3719.03
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8886(6)
_cell_length_b                   38.337(2)
_cell_length_c                   18.7316(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.303(2)
_cell_angle_gamma                90
_cell_volume                     8500.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.373
_exptl_absorpt_coefficient_mu    15.336
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1269 before and 0.0811 after correction. The Ratio of minimum to maximum transmission is 0.7121. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.906
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6728
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70227
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_temperature      295.96
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_source            'Incoatc Ius 3.0 '
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11129
_reflns_number_total             15081
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.944
_refine_diff_density_min         -2.011
_refine_diff_density_rms         0.296
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         15081
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.035
_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)+(0.0125P)²+303.3051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N10-C39
 1.47 with sigma of 0.02
 N10-C40
 1.47 with sigma of 0.02
 C26-C28
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C26, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28, O23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim C13: within 1.5A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C22) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(N9) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(C44)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 N7(H7A,H7B), N8(H8A,H8B), N9(H9A,H9B), N10(H10A,H10B), N11(H11A,H11B),
 N12(H12A,H12B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C7(H7), C9(H9), C10(H10), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C30(H30), C31(H31), C32(H32)
5.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.5374(18) 0.5085(5) 0.3678(11) 0.055(5) Uani 1 1 d . . . . .
H1 H 0.488293 0.517736 0.331070 0.065 Uiso 1 1 calc R . . . .
C2 C 0.274(2) 0.4469(5) 0.3250(10) 0.054(6) Uani 1 1 d . . . . .
C3 C 0.371(2) 0.4085(6) 0.4032(11) 0.068(7) Uani 1 1 d . . . . .
H3 H 0.437206 0.396813 0.418348 0.082 Uiso 1 1 calc R . . . .
C4 C 0.666(2) 0.4239(6) 0.4111(14) 0.070(7) Uani 1 1 d . . . . .
C5 C 0.6026(19) 0.4280(5) 0.1517(11) 0.058(6) Uani 1 1 d . . . . .
C6 C 0.5168(19) 0.4013(5) 0.1529(12) 0.061(6) Uani 1 1 d . . . . .
C7 C 0.397(2) 0.4921(6) 0.1793(12) 0.068(7) Uani 1 1 d . . . . .
H7 H 0.466820 0.491857 0.161187 0.082 Uiso 1 1 calc R . . . .
C8 C 0.2820(18) 0.4705(5) 0.2608(10) 0.050(5) Uani 1 1 d . . . . .
C9 C 0.3870(18) 0.3747(5) 0.2208(12) 0.060(6) Uani 1 1 d . . . . .
H9 H 0.351490 0.373652 0.262978 0.071 Uiso 1 1 calc R . . . .
C10 C 0.178(3) 0.4205(7) 0.4174(14) 0.084(8) Uani 1 1 d . . . . .
H10 H 0.113186 0.417500 0.440945 0.101 Uiso 1 1 calc R . . . .
C11 C 0.3606(19) 0.3499(5) 0.1703(12) 0.061(6) Uani 1 1 d . . . . .
C12 C 0.488(2) 0.3771(6) 0.0988(11) 0.075(8) Uani 1 1 d . . . . .
H12 H 0.521531 0.378652 0.055885 0.090 Uiso 1 1 calc R . . . .
C13 C 0.279(2) 0.3208(7) 0.184(2) 0.094(7) Uani 1 1 d . U . . .
C14 C 0.319(4) 0.5126(7) 0.1470(16) 0.109(12) Uani 1 1 d . . . . .
H14 H 0.335393 0.528221 0.111417 0.131 Uiso 1 1 calc R . . . .
C15 C 0.214(3) 0.5093(7) 0.1694(16) 0.097(10) Uani 1 1 d . . . . .
H15 H 0.152846 0.520229 0.143762 0.116 Uiso 1 1 calc R . . . .
C16 C 0.196(2) 0.4898(7) 0.2298(13) 0.076(7) Uani 1 1 d . . . . .
H16 H 0.126376 0.490074 0.248614 0.091 Uiso 1 1 calc R . . . .
C17 C 0.178(2) 0.4428(7) 0.3596(14) 0.083(8) Uani 1 1 d . . . . .
H17 H 0.112558 0.454985 0.344067 0.099 Uiso 1 1 calc R . . . .
C18 C 0.278(2) 0.4025(6) 0.4399(13) 0.078(8) Uani 1 1 d . . . . .
H18 H 0.280592 0.386972 0.478256 0.093 Uiso 1 1 calc R . . . .
C19 C 0.412(2) 0.3509(6) 0.1082(14) 0.090(10) Uani 1 1 d . . . . .
H19 H 0.395274 0.334201 0.072770 0.108 Uiso 1 1 calc R . . . .
C20 C 0.655(2) 0.3752(5) 0.3351(14) 0.076(8) Uani 1 1 d . . . . .
H20 H 0.624818 0.364777 0.292785 0.091 Uiso 1 1 calc R . . . .
C21 C 0.731(2) 0.3569(7) 0.3802(13) 0.072(7) Uani 1 1 d . U . . .
H21 H 0.751092 0.334257 0.369159 0.086 Uiso 1 1 calc R . . . .
C22 C 0.776(2) 0.3725(7) 0.4406(15) 0.083(8) Uani 1 1 d . U . . .
H22 H 0.827657 0.360312 0.471465 0.100 Uiso 1 1 calc R . . . .
C23 C 0.7463(19) 0.4065(6) 0.4581(14) 0.072(7) Uani 1 1 d . . . . .
H23 H 0.778877 0.417276 0.499421 0.087 Uiso 1 1 calc R . . . .
C24 C 0.662(2) 0.4338(6) 0.0962(13) 0.072(7) Uani 1 1 d . . . . .
H24 H 0.647510 0.420607 0.054741 0.087 Uiso 1 1 calc R . . . .
C25 C 0.746(2) 0.4590(7) 0.0989(14) 0.080(7) Uani 1 1 d . U . . .
H25 H 0.785884 0.463285 0.059237 0.096 Uiso 1 1 calc R . . . .
C26 C 0.770(2) 0.4775(6) 0.1616(14) 0.074(7) Uani 1 1 d D U . . .
C27 C 0.706(2) 0.4709(5) 0.2163(13) 0.067(7) Uani 1 1 d . . . . .
H27 H 0.720267 0.483943 0.258011 0.080 Uiso 1 1 calc R . . . .
C28 C 0.861(3) 0.5050(8) 0.167(2) 0.106(9) Uani 1 1 d D U . . .
C29 C 0.6373(19) 0.4602(6) 0.4203(13) 0.062(6) Uani 1 1 d . . . . .
C30 C 0.669(2) 0.4796(7) 0.4801(14) 0.087(9) Uani 1 1 d . . . . .
H30 H 0.709355 0.469312 0.519516 0.105 Uiso 1 1 calc R . . . .
C31 C 0.641(3) 0.5135(8) 0.4818(17) 0.102(9) Uani 1 1 d . U . . .
H31 H 0.666907 0.526545 0.521867 0.123 Uiso 1 1 calc R . . . .
C32 C 0.577(2) 0.5298(6) 0.4267(14) 0.091(9) Uani 1 1 d . . . . .
H32 H 0.559968 0.553456 0.428037 0.110 Uiso 1 1 calc R . . . .
C33 C 0.9100(19) 0.7021(6) 0.5347(13) 0.076(8) Uani 1 1 d . . . . .
H33A H 0.880336 0.693679 0.488449 0.115 Uiso 1 1 calc GR . . . .
H33B H 0.939034 0.682801 0.563534 0.115 Uiso 1 1 calc GR . . . .
H33C H 0.969755 0.718407 0.529045 0.115 Uiso 1 1 calc GR . . . .
C34 C 0.729(2) 0.6966(6) 0.5828(13) 0.078(7) Uani 1 1 d . . . . .
H34A H 0.687890 0.690064 0.538287 0.116 Uiso 1 1 calc GR . . . .
H34B H 0.679567 0.709011 0.611776 0.116 Uiso 1 1 calc GR . . . .
H34C H 0.756785 0.676051 0.607797 0.116 Uiso 1 1 calc GR . . . .
C35 C 0.9591(19) 0.7342(7) 0.2365(11) 0.071(7) Uani 1 1 d . . . . .
H35A H 0.937752 0.715801 0.203176 0.107 Uiso 1 1 calc GR . . . .
H35B H 1.039915 0.735114 0.244856 0.107 Uiso 1 1 calc GR . . . .
H35C H 0.931295 0.756043 0.217095 0.107 Uiso 1 1 calc GR . . . .
C36 C 0.9274(19) 0.7558(6) 0.3568(12) 0.073(7) Uani 1 1 d . . . . .
H36A H 0.890666 0.776462 0.337474 0.110 Uiso 1 1 calc GR . . . .
H36B H 1.006825 0.760161 0.366700 0.110 Uiso 1 1 calc GR . . . .
H36C H 0.896037 0.749366 0.400378 0.110 Uiso 1 1 calc GR . . . .
C37 C 0.619(3) 0.5525(11) 0.0300(16) 0.145(15) Uani 1 1 d . . . . .
H37A H 0.630442 0.534293 -0.003796 0.217 Uiso 1 1 calc GR . . . .
H37B H 0.566905 0.569327 0.008314 0.217 Uiso 1 1 calc GR . . . .
H37C H 0.589384 0.542673 0.071493 0.217 Uiso 1 1 calc GR . . . .
C38 C 0.779(3) 0.5874(13) -0.007(2) 0.20(2) Uani 1 1 d . . . . .
H38A H 0.778724 0.572507 -0.048373 0.305 Uiso 1 1 calc GR . . . .
H38B H 0.855326 0.593238 0.009604 0.305 Uiso 1 1 calc GR . . . .
H38C H 0.737825 0.608418 -0.020202 0.305 Uiso 1 1 calc GR . . . .
C39 C 0.191(2) 0.6654(7) 0.9115(14) 0.102(10) Uani 1 1 d D . . . .
H39A H 0.146219 0.661474 0.866930 0.153 Uiso 1 1 calc GR . . . .
H39B H 0.230193 0.644249 0.926124 0.153 Uiso 1 1 calc GR . . . .
H39C H 0.245198 0.683476 0.905353 0.153 Uiso 1 1 calc GR . . . .
C40 C 0.010(2) 0.6588(10) 0.9707(18) 0.137(14) Uani 1 1 d D . . . .
H40A H -0.033673 0.659611 0.924881 0.205 Uiso 1 1 calc GR . . . .
H40B H -0.030706 0.670721 1.005577 0.205 Uiso 1 1 calc GR . . . .
H40C H 0.021328 0.634925 0.985058 0.205 Uiso 1 1 calc GR . . . .
C41 C 0.209(2) 0.7523(8) 0.4977(13) 0.090(8) Uani 1 1 d . U . . .
H41A H 0.168520 0.760210 0.454029 0.134 Uiso 1 1 calc GR . . . .
H41B H 0.208930 0.770177 0.533445 0.134 Uiso 1 1 calc GR . . . .
H41C H 0.173552 0.731676 0.514189 0.134 Uiso 1 1 calc GR . . . .
C42 C 0.399(2) 0.7450(7) 0.5477(11) 0.080(7) Uani 1 1 d . U . . .
H42A H 0.474438 0.749624 0.535611 0.120 Uiso 1 1 calc GR . . . .
H42B H 0.397517 0.722810 0.571465 0.120 Uiso 1 1 calc GR . . . .
H42C H 0.376268 0.762945 0.578965 0.120 Uiso 1 1 calc GR . . . .
Cd1 Cd 0.15077(11) 0.26384(3) 0.21476(6) 0.0358(3) Uani 1 1 d . . . . .
N1 N 0.3722(15) 0.4302(4) 0.3473(9) 0.051(4) Uani 1 1 d . . . . .
N2 N 0.3839(14) 0.4710(4) 0.2373(8) 0.044(4) Uani 1 1 d . . . . .
N3 N 0.6220(16) 0.4084(4) 0.3504(11) 0.062(5) Uani 1 1 d . . . . .
N4 N 0.5715(14) 0.4739(4) 0.3643(8) 0.048(4) Uani 1 1 d . . . . .
N5 N 0.6243(15) 0.4472(4) 0.2145(9) 0.057(5) Uani 1 1 d . . . . .
N6 N 0.4617(15) 0.4009(4) 0.2138(9) 0.055(5) Uani 1 1 d . . . . .
N7 N 0.8227(15) 0.7188(5) 0.5688(9) 0.062(5) Uani 1 1 d . . . . .
H7A H 0.796399 0.736483 0.541361 0.074 Uiso 1 1 calc R . . . .
H7B H 0.852414 0.727685 0.610188 0.074 Uiso 1 1 calc R . . . .
N8 N 0.9102(10) 0.7274(4) 0.3049(8) 0.037(4) Uani 1 1 d . . . . .
H8A H 0.836393 0.723646 0.295831 0.045 Uiso 1 1 calc R . . . .
H8B H 0.940912 0.708028 0.324348 0.045 Uiso 1 1 calc R . . . .
N9 N 0.724(3) 0.5690(8) 0.0508(16) 0.139(11) Uani 1 1 d . U . . .
H9A H 0.771838 0.552981 0.069889 0.167 Uiso 1 1 calc R . . . .
H9B H 0.713246 0.584436 0.085088 0.167 Uiso 1 1 calc R . . . .
N10 N 0.119(2) 0.6757(6) 0.9658(10) 0.103(8) Uani 1 1 d D . . . .
H10A H 0.105534 0.698441 0.960087 0.123 Uiso 1 1 calc R . . . .
H10B H 0.158426 0.673117 1.008096 0.123 Uiso 1 1 calc R . . . .
N11 N 0.3246(16) 0.7443(6) 0.4846(10) 0.079(6) Uani 1 1 d . . . . .
H11A H 0.326718 0.723188 0.464813 0.094 Uiso 1 1 calc R . . . .
H11B H 0.347804 0.759626 0.453513 0.094 Uiso 1 1 calc R . . . .
O1 O 0.2443(16) 0.3031(5) 0.1318(12) 0.105(6) Uani 1 1 d . U . . .
O2 O 0.2896(9) 0.1465(3) 0.3864(5) 0.027(2) Uani 1 1 d . . . . .
O3 O -0.0127(9) 0.2272(3) 0.3766(5) 0.034(3) Uani 1 1 d . . . . .
O4 O 0.0197(10) 0.0988(3) 0.3435(5) 0.035(3) Uani 1 1 d . . . . .
O5 O -0.2053(9) 0.1931(3) 0.1396(5) 0.033(3) Uani 1 1 d . . . . .
O6 O 0.1005(10) 0.1414(3) 0.4486(5) 0.037(3) Uani 1 1 d . . . . .
O7 O 0.2872(9) 0.1247(3) 0.1624(6) 0.034(3) Uani 1 1 d . . . . .
O8 O -0.2009(9) 0.2080(3) 0.3026(6) 0.034(3) Uani 1 1 d . . . . .
O9 O -0.0174(10) 0.1987(3) 0.0773(6) 0.037(3) Uani 1 1 d . . . . .
O10 O 0.0963(10) 0.1068(3) 0.0862(6) 0.040(3) Uani 1 1 d . . . . .
O11 O -0.0874(8) 0.1502(3) 0.2484(5) 0.026(2) Uani 1 1 d . . . . .
O12 O 0.1929(9) 0.2037(3) 0.4305(6) 0.032(3) Uani 1 1 d . . . . .
O13 O 0.0197(9) 0.0857(3) 0.2082(6) 0.034(3) Uani 1 1 d . . . . .
O14 O -0.2036(9) 0.0982(3) 0.1890(6) 0.036(3) Uani 1 1 d . . . . .
O15 O -0.0998(9) 0.1658(3) 0.3968(6) 0.037(3) Uani 1 1 d . . . . .
O16 O -0.1697(10) 0.2556(3) 0.2005(6) 0.037(3) Uani 1 1 d . . . . .
O17 O 0.2315(10) 0.2357(3) 0.3096(6) 0.043(3) Uani 1 1 d . . . . .
O18 O -0.1006(10) 0.1374(3) 0.0955(6) 0.038(3) Uani 1 1 d . . . . .
O19 O 0.3148(9) 0.1763(3) 0.2602(6) 0.035(3) Uani 1 1 d . . . . .
O20 O -0.1999(9) 0.1117(3) 0.3276(6) 0.036(3) Uani 1 1 d . . . . .
O21 O 0.2067(9) 0.1025(3) 0.2821(6) 0.035(3) Uani 1 1 d . . . . .
O22 O -0.0054(8) 0.2133(2) 0.2265(5) 0.024(2) Uani 1 1 d . . . . .
O23 O 0.9111(18) 0.5072(7) 0.2319(15) 0.144(9) Uani 1 1 d . U . . .
O24 O 0.0123(10) 0.2653(3) 0.1243(6) 0.039(3) Uani 1 1 d . . . . .
O25 O 0.0163(10) 0.2794(3) 0.2857(6) 0.039(3) Uani 1 1 d . . . . .
O26 O 0.2194(11) 0.0820(3) 0.4277(6) 0.048(3) Uani 1 1 d . . . . .
O27 O 0.2171(11) 0.0561(3) 0.1662(7) 0.050(3) Uani 1 1 d . . . . .
O28 O 0.2316(11) 0.2213(3) 0.1602(6) 0.042(3) Uani 1 1 d . . . . .
O29 O -0.1284(11) 0.0473(3) 0.2877(6) 0.048(3) Uani 1 1 d . . . . .
O30 O -0.3384(11) 0.1373(4) 0.0871(7) 0.054(4) Uani 1 1 d . . . . .
O31 O -0.3364(11) 0.1645(3) 0.3786(6) 0.052(4) Uani 1 1 d . . . . .
O32 O 0.2569(17) 0.3151(5) 0.2450(12) 0.103(6) Uani 1 1 d . . . . .
O33 O 0.8856(19) 0.5213(6) 0.1124(14) 0.139(9) Uani 1 1 d . . . . .
O34 O -0.3066(10) 0.1543(3) 0.2329(6) 0.040(3) Uani 1 1 d . . . . .
O35 O -0.1861(12) 0.2494(3) 0.0520(6) 0.051(4) Uani 1 1 d . . . . .
O36 O 0.1020(9) 0.1565(3) 0.1835(5) 0.030(3) Uani 1 1 d . . . . .
O37 O 0.4134(9) 0.1827(3) 0.1294(6) 0.043(3) Uani 1 1 d . . . . .
O38 O 0.1904(9) 0.1697(3) 0.0665(6) 0.037(3) Uani 1 1 d . . . . .
O39 O 0.1028(9) 0.1698(3) 0.3219(5) 0.027(2) Uani 1 1 d . . . . .
O40 O 0.4072(10) 0.2075(3) 0.3880(6) 0.047(3) Uani 1 1 d . . . . .
O41 O 0.0167(11) 0.2000(3) 0.5155(6) 0.045(3) Uani 1 1 d . . . . .
O42 O 0.0108(10) 0.1497(3) -0.0264(6) 0.041(3) Uani 1 1 d . . . . .
O43 O -0.1843(10) 0.2778(3) 0.3404(6) 0.044(3) Uani 1 1 d . . . . .
Ru1 Ru 0.50649(15) 0.43873(4) 0.28739(9) 0.0466(4) Uani 1 1 d . . . . .
Si1 Si 0.0282(4) 0.17294(11) 0.2442(2) 0.0236(9) Uani 1 1 d . . . . .
W1 W 0.04018(6) 0.18767(2) 0.42984(3) 0.03095(17) Uani 1 1 d . . . . .
W2 W -0.22467(6) 0.16266(2) 0.32628(4) 0.03301(17) Uani 1 1 d . . . . .
W3 W -0.22664(6) 0.14549(2) 0.14966(4) 0.03425(17) Uani 1 1 d . . . . .
W4 W 0.16738(6) 0.09663(2) 0.18180(4) 0.03195(17) Uani 1 1 d . . . . .
W5 W 0.28010(6) 0.19609(2) 0.34796(4) 0.03212(17) Uani 1 1 d . . . . .
W6 W -0.09758(6) 0.25111(2) 0.29718(4) 0.03114(17) Uani 1 1 d . . . . .
W7 W 0.16794(6) 0.11542(2) 0.37612(3) 0.03210(17) Uani 1 1 d . . . . .
W8 W -0.09796(6) 0.08966(2) 0.26974(4) 0.03228(17) Uani 1 1 d . . . . .
W9 W -0.09896(6) 0.23371(2) 0.12344(3) 0.03237(17) Uani 1 1 d . . . . .
W10 W 0.03878(6) 0.15253(2) 0.06357(3) 0.03279(17) Uani 1 1 d . . . . .
W11 W 0.28164(6) 0.17775(2) 0.15757(4) 0.03229(17) Uani 1 1 d . . . . .
C43 C 0.092(3) 0.4024(10) 0.1727(19) 0.154(14) Uani 1 1 d . U . . .
H43A H 0.079046 0.386311 0.133505 0.231 Uiso 1 1 calc GR . . . .
H43B H 0.167042 0.398909 0.195649 0.231 Uiso 1 1 calc GR . . . .
H43C H 0.085060 0.425832 0.155010 0.231 Uiso 1 1 calc GR . . . .
N12 N -0.008(3) 0.3951(9) 0.2354(18) 0.164(13) Uani 1 1 d . U . . .
H12A H -0.007230 0.412983 0.265603 0.197 Uiso 1 1 calc R . . . .
H12B H -0.076641 0.393605 0.212370 0.197 Uiso 1 1 calc R . . . .
C44 C 0.017(4) 0.3641(13) 0.274(2) 0.20(2) Uani 1 1 d . U . . .
H44A H 0.080204 0.352768 0.256261 0.294 Uiso 1 1 calc GR . . . .
H44B H -0.047809 0.348887 0.268660 0.294 Uiso 1 1 calc GR . . . .
H44C H 0.033787 0.369573 0.323971 0.294 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C32 1.42(3) . ?
C1 N4 1.39(2) . ?
C2 C8 1.52(3) . ?
C2 C17 1.37(3) . ?
C2 N1 1.37(3) . ?
C3 C18 1.38(3) . ?
C3 N1 1.34(2) . ?
C4 C23 1.41(3) . ?
C4 C29 1.45(3) . ?
C4 N3 1.34(3) . ?
C5 C6 1.45(3) . ?
C5 C24 1.33(3) . ?
C5 N5 1.39(3) . ?
C6 C12 1.39(3) . ?
C6 N6 1.37(2) . ?
C7 C14 1.31(3) . ?
C7 N2 1.37(2) . ?
C8 C16 1.35(3) . ?
C8 N2 1.33(2) . ?
C9 C11 1.36(3) . ?
C9 N6 1.36(2) . ?
C10 C17 1.38(3) . ?
C10 C18 1.40(3) . ?
C11 C13 1.52(3) . ?
C11 C19 1.36(3) . ?
C12 C19 1.38(3) . ?
C13 Cd1 2.75(3) . ?
C13 O1 1.23(3) . ?
C13 O32 1.21(3) . ?
C14 C15 1.37(4) . ?
C15 C16 1.39(3) . ?
C20 C21 1.37(3) . ?
C20 N3 1.37(2) . ?
C21 C22 1.35(3) . ?
C22 C23 1.40(3) . ?
C24 C25 1.39(3) . ?
C25 C26 1.38(3) . ?
C26 C27 1.35(3) . ?
C26 C28 1.511(18) . ?
C27 N5 1.33(3) . ?
C28 O23 1.30(4) . ?
C28 O33 1.26(4) . ?
C29 C30 1.37(3) . ?
C29 N4 1.35(3) . ?
C30 C31 1.34(3) . ?
C31 C32 1.38(3) . ?
C33 N7 1.42(3) . ?
C34 N7 1.45(3) . ?
C35 N8 1.48(2) . ?
C36 N8 1.46(2) . ?
C37 N9 1.42(4) . ?
C38 N9 1.50(4) . ?
C39 N10 1.448(17) . ?
C40 N10 1.462(18) . ?
C41 N11 1.45(3) . ?
C42 N11 1.41(3) . ?
Cd1 O1 2.497(19) . ?
Cd1 O17 2.220(11) . ?
Cd1 O24 2.252(12) . ?
Cd1 O25 2.251(12) . ?
Cd1 O28 2.194(12) . ?
Cd1 O32 2.375(19) . ?
N1 Ru1 2.061(16) . ?
N2 Ru1 2.070(16) . ?
N3 Ru1 2.082(19) . ?
N4 Ru1 2.069(16) . ?
N5 Ru1 2.070(16) . ?
N6 Ru1 2.036(16) . ?
O2 W5 2.034(10) . ?
O2 W7 1.869(10) . ?
O3 W1 1.890(11) . ?
O3 W6 1.947(11) . ?
O4 W7 1.919(11) . ?
O4 W8 1.906(11) . ?
O5 W3 1.856(11) . ?
O5 W9 2.045(11) . ?
O6 W1 1.932(11) . ?
O6 W7 1.919(10) . ?
O7 W4 1.848(11) . ?
O7 W11 2.037(11) . ?
O8 W2 1.822(11) . ?
O8 W6 2.068(11) . ?
O9 W9 1.908(11) . ?
O9 W10 1.919(11) . ?
O10 W4 1.947(11) . ?
O10 W10 1.917(12) . ?
O11 Si1 1.636(10) . ?
O11 W2 2.336(9) . ?
O11 W3 2.372(10) . ?
O11 W8 2.360(10) . ?
O12 W1 1.916(10) . ?
O12 W5 1.962(10) . ?
O13 W4 1.914(11) . ?
O13 W8 1.900(11) . ?
O14 W3 1.965(11) . ?
O14 W8 1.903(11) . ?
O15 W1 1.914(12) . ?
O15 W2 1.898(12) . ?
O16 W6 1.938(11) . ?
O16 W9 1.930(11) . ?
O17 W5 1.754(12) . ?
O18 W3 1.910(11) . ?
O18 W10 1.904(11) . ?
O19 W5 1.891(11) . ?
O19 W11 1.926(11) . ?
O20 W2 1.974(11) . ?
O20 W8 1.899(10) . ?
O21 W4 1.907(11) . ?
O21 W7 1.926(11) . ?
O22 Si1 1.625(10) . ?
O22 W6 2.306(9) . ?
O22 W9 2.276(10) . ?
O24 W9 1.792(11) . ?
O25 W6 1.763(11) . ?
O26 W7 1.685(11) . ?
O27 W4 1.696(12) . ?
O28 W11 1.773(12) . ?
O29 W8 1.704(12) . ?
O30 W3 1.718(13) . ?
O31 W2 1.724(12) . ?
O34 W2 1.948(12) . ?
O34 W3 1.930(11) . ?
O35 W9 1.723(11) . ?
O36 Si1 1.626(11) . ?
O36 W4 2.424(10) . ?
O36 W10 2.308(10) . ?
O36 W11 2.378(11) . ?
O37 W11 1.709(10) . ?
O38 W10 1.915(11) . ?
O38 W11 1.960(11) . ?
O39 Si1 1.637(10) . ?
O39 W1 2.322(10) . ?
O39 W5 2.346(10) . ?
O39 W7 2.416(10) . ?
O40 W5 1.682(12) . ?
O41 W1 1.720(10) . ?
O42 W10 1.691(11) . ?
O43 W6 1.708(11) . ?
C43 N12 1.77(4) . ?
N12 C44 1.41(5) . ?

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
N4 C1 C32 121(2) . . ?
C17 C2 C8 124(2) . . ?
N1 C2 C8 113.9(19) . . ?
N1 C2 C17 122(2) . . ?
N1 C3 C18 124(2) . . ?
C23 C4 C29 122(2) . . ?
N3 C4 C23 120(2) . . ?
N3 C4 C29 117(2) . . ?
C24 C5 C6 124(2) . . ?
C24 C5 N5 120(2) . . ?
N5 C5 C6 116.0(16) . . ?
C12 C6 C5 125.7(17) . . ?
N6 C6 C5 114.4(18) . . ?
N6 C6 C12 119.9(18) . . ?
C14 C7 N2 126(3) . . ?
C16 C8 C2 124(2) . . ?
N2 C8 C2 113.7(18) . . ?
N2 C8 C16 122(2) . . ?
N6 C9 C11 124.3(19) . . ?
C17 C10 C18 119(3) . . ?
C9 C11 C13 120(2) . . ?
C9 C11 C19 118.9(19) . . ?
C19 C11 C13 121(2) . . ?
C19 C12 C6 120.8(18) . . ?
C11 C13 Cd1 174(2) . . ?
O1 C13 C11 116(3) . . ?
O1 C13 Cd1 65.0(15) . . ?
O32 C13 C11 119(3) . . ?
O32 C13 Cd1 59.2(15) . . ?
O32 C13 O1 124(3) . . ?
C7 C14 C15 115(3) . . ?
C14 C15 C16 121(3) . . ?
C8 C16 C15 119(3) . . ?
C2 C17 C10 120(3) . . ?
C3 C18 C10 118(2) . . ?
C11 C19 C12 118.8(19) . . ?
N3 C20 C21 122(3) . . ?
C22 C21 C20 119(3) . . ?
C21 C22 C23 121(3) . . ?
C22 C23 C4 118(3) . . ?
C5 C24 C25 122(2) . . ?
C26 C25 C24 119(2) . . ?
C25 C26 C28 121(2) . . ?
C27 C26 C25 118(2) . . ?
C27 C26 C28 122(2) . . ?
N5 C27 C26 125(2) . . ?
O23 C28 C26 112(3) . . ?
O33 C28 C26 120(3) . . ?
O33 C28 O23 128(3) . . ?
C30 C29 C4 125(2) . . ?
N4 C29 C4 114(2) . . ?
N4 C29 C30 121(2) . . ?
C31 C30 C29 120(3) . . ?
C30 C31 C32 123(3) . . ?
C31 C32 C1 116(2) . . ?
O1 Cd1 C13 26.6(8) . . ?
O17 Cd1 C13 110.2(8) . . ?
O17 Cd1 O1 127.4(6) . . ?
O17 Cd1 O24 147.8(4) . . ?
O17 Cd1 O25 86.2(4) . . ?
O17 Cd1 O32 91.7(6) . . ?
O24 Cd1 C13 101.8(8) . . ?
O24 Cd1 O1 81.5(6) . . ?
O24 Cd1 O32 119.6(6) . . ?
O25 Cd1 C13 110.5(7) . . ?
O25 Cd1 O1 126.1(5) . . ?
O25 Cd1 O24 85.8(4) . . ?
O25 Cd1 O32 91.8(6) . . ?
O28 Cd1 C13 102.6(7) . . ?
O28 Cd1 O1 85.4(5) . . ?
O28 Cd1 O17 80.5(4) . . ?
O28 Cd1 O24 89.4(4) . . ?
O28 Cd1 O25 146.8(4) . . ?
O28 Cd1 O32 118.7(6) . . ?
O32 Cd1 C13 26.1(8) . . ?
O32 Cd1 O1 52.6(7) . . ?
C2 N1 Ru1 116.4(14) . . ?
C3 N1 C2 117.2(19) . . ?
C3 N1 Ru1 126.3(15) . . ?
C7 N2 Ru1 125.9(15) . . ?
C8 N2 C7 116.2(18) . . ?
C8 N2 Ru1 117.8(13) . . ?
C4 N3 C20 119(2) . . ?
C4 N3 Ru1 114.5(14) . . ?
C20 N3 Ru1 126.0(18) . . ?
C1 N4 Ru1 124.2(14) . . ?
C29 N4 C1 118.9(18) . . ?
C29 N4 Ru1 116.0(14) . . ?
C5 N5 Ru1 113.0(13) . . ?
C27 N5 C5 117.5(18) . . ?
C27 N5 Ru1 128.9(15) . . ?
C6 N6 Ru1 116.3(13) . . ?
C9 N6 C6 117.2(17) . . ?
C9 N6 Ru1 126.5(13) . . ?
C33 N7 C34 115.1(19) . . ?
C36 N8 C35 113.8(17) . . ?
C37 N9 C38 116(3) . . ?
C39 N10 C40 121(2) . . ?
C42 N11 C41 112.7(19) . . ?
C13 O1 Cd1 88.5(19) . . ?
W7 O2 W5 122.8(5) . . ?
W1 O3 W6 154.7(6) . . ?
W8 O4 W7 152.0(6) . . ?
W3 O5 W9 148.8(6) . . ?
W7 O6 W1 121.3(5) . . ?
W4 O7 W11 124.6(6) . . ?
W2 O8 W6 151.7(6) . . ?
W9 O9 W10 155.1(7) . . ?
W10 O10 W4 120.1(6) . . ?
Si1 O11 W2 124.0(5) . . ?
Si1 O11 W3 122.1(5) . . ?
Si1 O11 W8 126.2(6) . . ?
W2 O11 W3 91.5(4) . . ?
W2 O11 W8 92.6(3) . . ?
W8 O11 W3 90.7(3) . . ?
W1 O12 W5 121.1(5) . . ?
W8 O13 W4 152.1(6) . . ?
W8 O14 W3 121.1(6) . . ?
W2 O15 W1 148.6(6) . . ?
W9 O16 W6 118.3(6) . . ?
W5 O17 Cd1 148.2(6) . . ?
W10 O18 W3 150.0(6) . . ?
W5 O19 W11 144.6(6) . . ?
W8 O20 W2 122.4(6) . . ?
W4 O21 W7 150.9(6) . . ?
Si1 O22 W6 127.0(5) . . ?
Si1 O22 W9 126.3(6) . . ?
W9 O22 W6 92.9(3) . . ?
W9 O24 Cd1 118.5(5) . . ?
W6 O25 Cd1 120.3(6) . . ?
W11 O28 Cd1 151.1(6) . . ?
C13 O32 Cd1 94.7(18) . . ?
W3 O34 W2 120.8(6) . . ?
Si1 O36 W4 124.8(6) . . ?
Si1 O36 W10 123.9(6) . . ?
Si1 O36 W11 124.3(6) . . ?
W10 O36 W4 90.0(3) . . ?
W10 O36 W11 92.4(4) . . ?
W11 O36 W4 91.5(4) . . ?
W10 O38 W11 121.5(5) . . ?
Si1 O39 W1 124.1(6) . . ?
Si1 O39 W5 123.8(5) . . ?
Si1 O39 W7 124.3(5) . . ?
W1 O39 W5 92.7(3) . . ?
W1 O39 W7 90.2(3) . . ?
W5 O39 W7 92.1(4) . . ?
N1 Ru1 N2 78.1(6) . . ?
N1 Ru1 N3 96.1(6) . . ?
N1 Ru1 N4 89.0(6) . . ?
N1 Ru1 N5 171.7(7) . . ?
N2 Ru1 N3 172.5(6) . . ?
N4 Ru1 N2 97.4(6) . . ?
N4 Ru1 N3 77.6(7) . . ?
N4 Ru1 N5 97.2(6) . . ?
N5 Ru1 N2 95.6(7) . . ?
N5 Ru1 N3 90.6(7) . . ?
N6 Ru1 N1 95.1(6) . . ?
N6 Ru1 N2 89.4(6) . . ?
N6 Ru1 N3 95.9(7) . . ?
N6 Ru1 N4 172.7(7) . . ?
N6 Ru1 N5 79.4(6) . . ?
O11 Si1 O39 107.9(5) . . ?
O22 Si1 O11 109.0(6) . . ?
O22 Si1 O36 111.4(6) . . ?
O22 Si1 O39 110.7(5) . . ?
O36 Si1 O11 109.7(6) . . ?
O36 Si1 O39 108.0(6) . . ?
O3 W1 O6 158.7(4) . . ?
O3 W1 O12 90.8(5) . . ?
O3 W1 O15 86.8(5) . . ?
O3 W1 O39 83.9(4) . . ?
O6 W1 O39 75.2(4) . . ?
O12 W1 O6 87.6(5) . . ?
O12 W1 O39 73.8(4) . . ?
O15 W1 O6 87.4(5) . . ?
O15 W1 O12 159.7(4) . . ?
O15 W1 O39 85.9(4) . . ?
O41 W1 O3 101.4(5) . . ?
O41 W1 O6 99.9(5) . . ?
O41 W1 O12 98.1(5) . . ?
O41 W1 O15 102.1(5) . . ?
O41 W1 O39 170.5(5) . . ?
O8 W2 O11 84.8(4) . . ?
O8 W2 O15 88.8(5) . . ?
O8 W2 O20 156.9(5) . . ?
O8 W2 O34 90.8(5) . . ?
O15 W2 O11 84.3(4) . . ?
O15 W2 O20 87.0(5) . . ?
O15 W2 O34 158.4(5) . . ?
O20 W2 O11 72.2(4) . . ?
O31 W2 O8 104.2(5) . . ?
O31 W2 O11 169.4(5) . . ?
O31 W2 O15 101.3(5) . . ?
O31 W2 O20 98.9(5) . . ?
O31 W2 O34 99.8(6) . . ?
O34 W2 O11 74.1(4) . . ?
O34 W2 O20 84.9(5) . . ?
O5 W3 O11 85.0(4) . . ?
O5 W3 O14 158.4(4) . . ?
O5 W3 O18 89.1(5) . . ?
O5 W3 O34 89.5(5) . . ?
O14 W3 O11 73.4(4) . . ?
O18 W3 O11 84.4(4) . . ?
O18 W3 O14 87.7(5) . . ?
O18 W3 O34 157.9(5) . . ?
O30 W3 O5 102.4(6) . . ?
O30 W3 O11 170.4(5) . . ?
O30 W3 O14 99.1(6) . . ?
O30 W3 O18 101.7(5) . . ?
O30 W3 O34 100.2(6) . . ?
O34 W3 O11 73.5(4) . . ?
O34 W3 O14 85.5(5) . . ?
O7 W4 O10 88.9(5) . . ?
O7 W4 O13 157.0(5) . . ?
O7 W4 O21 90.1(5) . . ?
O7 W4 O36 72.9(4) . . ?
O10 W4 O36 73.2(4) . . ?
O13 W4 O10 87.2(5) . . ?
O13 W4 O36 84.3(4) . . ?
O21 W4 O10 158.2(5) . . ?
O21 W4 O13 85.4(5) . . ?
O21 W4 O36 85.7(4) . . ?
O27 W4 O7 102.2(6) . . ?
O27 W4 O10 98.8(5) . . ?
O27 W4 O13 100.7(5) . . ?
O27 W4 O21 102.7(5) . . ?
O27 W4 O36 170.5(5) . . ?
O2 W5 O39 72.0(4) . . ?
O12 W5 O2 82.9(4) . . ?
O12 W5 O39 72.4(4) . . ?
O17 W5 O2 163.7(5) . . ?
O17 W5 O12 90.9(5) . . ?
O17 W5 O19 94.7(5) . . ?
O17 W5 O39 91.7(5) . . ?
O19 W5 O2 85.6(4) . . ?
O19 W5 O12 156.8(5) . . ?
O19 W5 O39 84.9(4) . . ?
O40 W5 O2 93.8(5) . . ?
O40 W5 O12 97.4(5) . . ?
O40 W5 O17 101.9(6) . . ?
O40 W5 O19 103.4(5) . . ?
O40 W5 O39 163.2(5) . . ?
O3 W6 O8 81.7(4) . . ?
O3 W6 O22 84.4(4) . . ?
O8 W6 O22 80.9(4) . . ?
O16 W6 O3 155.4(4) . . ?
O16 W6 O8 84.5(4) . . ?
O16 W6 O22 73.3(4) . . ?
O25 W6 O3 91.9(5) . . ?
O25 W6 O8 164.6(5) . . ?
O25 W6 O16 96.3(5) . . ?
O25 W6 O22 84.6(5) . . ?
O43 W6 O3 102.3(5) . . ?
O43 W6 O8 93.9(5) . . ?
O43 W6 O16 98.9(5) . . ?
O43 W6 O22 171.0(5) . . ?
O43 W6 O25 101.2(6) . . ?
O2 W7 O4 157.3(4) . . ?
O2 W7 O6 88.1(5) . . ?
O2 W7 O21 90.5(4) . . ?
O2 W7 O39 73.1(4) . . ?
O4 W7 O6 88.1(5) . . ?
O4 W7 O21 85.1(4) . . ?
O4 W7 O39 84.5(4) . . ?
O6 W7 O21 158.7(5) . . ?
O6 W7 O39 73.2(4) . . ?
O21 W7 O39 86.1(4) . . ?
O26 W7 O2 100.9(5) . . ?
O26 W7 O4 101.8(5) . . ?
O26 W7 O6 98.2(5) . . ?
O26 W7 O21 102.9(5) . . ?
O26 W7 O39 169.3(5) . . ?
O4 W8 O11 83.9(4) . . ?
O13 W8 O4 85.5(5) . . ?
O13 W8 O11 85.6(4) . . ?
O13 W8 O14 90.0(5) . . ?
O14 W8 O4 158.5(5) . . ?
O14 W8 O11 74.8(4) . . ?
O20 W8 O4 88.2(5) . . ?
O20 W8 O11 72.8(4) . . ?
O20 W8 O13 158.0(5) . . ?
O20 W8 O14 88.2(5) . . ?
O29 W8 O4 100.8(5) . . ?
O29 W8 O11 170.4(5) . . ?
O29 W8 O13 103.0(5) . . ?
O29 W8 O14 100.6(5) . . ?
O29 W8 O20 98.9(5) . . ?
O5 W9 O22 82.8(4) . . ?
O9 W9 O5 83.1(5) . . ?
O9 W9 O16 156.9(5) . . ?
O9 W9 O22 85.1(4) . . ?
O16 W9 O5 84.4(4) . . ?
O16 W9 O22 74.2(4) . . ?
O24 W9 O5 168.2(5) . . ?
O24 W9 O9 94.2(5) . . ?
O24 W9 O16 94.1(5) . . ?
O24 W9 O22 85.5(4) . . ?
O35 W9 O5 92.6(5) . . ?
O35 W9 O9 100.8(5) . . ?
O35 W9 O16 99.0(5) . . ?
O35 W9 O22 172.0(5) . . ?
O35 W9 O24 99.2(6) . . ?
O9 W10 O36 84.0(4) . . ?
O10 W10 O9 159.6(4) . . ?
O10 W10 O36 76.5(4) . . ?
O18 W10 O9 85.1(5) . . ?
O18 W10 O10 87.4(5) . . ?
O18 W10 O36 85.9(4) . . ?
O18 W10 O38 160.1(5) . . ?
O38 W10 O9 91.1(5) . . ?
O38 W10 O10 89.5(5) . . ?
O38 W10 O36 74.2(4) . . ?
O42 W10 O9 98.8(5) . . ?
O42 W10 O10 101.3(5) . . ?
O42 W10 O18 101.4(5) . . ?
O42 W10 O36 172.4(5) . . ?
O42 W10 O38 98.6(5) . . ?
O7 W11 O36 71.0(4) . . ?
O19 W11 O7 85.7(4) . . ?
O19 W11 O36 83.7(4) . . ?
O19 W11 O38 155.5(5) . . ?
O28 W11 O7 161.4(5) . . ?
O28 W11 O19 92.1(5) . . ?
O28 W11 O36 90.4(5) . . ?
O28 W11 O38 90.8(5) . . ?
O37 W11 O7 95.6(5) . . ?
O37 W11 O19 101.7(5) . . ?
O37 W11 O28 102.9(6) . . ?
O37 W11 O36 165.3(5) . . ?
O37 W11 O38 101.4(5) . . ?
O38 W11 O7 83.9(5) . . ?
O38 W11 O36 71.9(4) . . ?
C44 N12 C43 111(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.071 0.183 0.784 27.9 3.9 ?
2 0.000 0.500 0.230 480.6 120.2 ?
3 -0.071 0.817 0.216 27.9 3.9 ?
4 0.429 0.683 0.716 27.9 3.9 ?
5 0.500 0.000 -0.039 480.6 120.2 ?
6 0.571 0.317 0.284 27.9 3.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
