# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_3290-3289
_audit_block_doi                 10.5517/ccdc.csd.cc2dzjkh
_database_code_depnum_ccdc_archive 'CCDC 2233877'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-xp3qq 2023
loop_
_audit_author_name
_audit_author_address
'Carl Emil Andersen'
;Technical University of Denmark
Denmark
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_audit_creation_date             2022-12-01
_audit_creation_method           
;
Olex2 1.5-ac5-023
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H16 Mo N4 O3'
_chemical_formula_sum            'C23 H16 Mo N4 O3'
_chemical_formula_weight         492.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo C23 N3 O3 H16'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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'
Mo Mo 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.30(13)
_cell_length_b                   36.6(2)
_cell_length_c                   7.82(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.16(18)
_cell_angle_gamma                90
_cell_volume                     4654(96)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2164
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.7560
_cell_measurement_theta_min      0.1070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             718
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3065
_diffrn_reflns_av_unetI/netI     0.1507
_diffrn_reflns_Laue_measured_fraction_full 0.865
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            23691
_diffrn_reflns_point_group_measured_fraction_full 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        0.719
_diffrn_reflns_theta_max         0.719
_diffrn_reflns_theta_min         0.100
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix3000 fast'
_diffrn_measured_fraction_theta_full 0.865
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  60.00   0.25    1.00    --    0.00   0.00   0.00  480
  2  ω    -60.00  60.00   0.25    1.00    --    0.00   0.00   0.00  480
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy-ED, HyPix3000 fast, electron source at 200keV'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0000257000
_diffrn_orient_matrix_UB_12      -0.0006827000
_diffrn_orient_matrix_UB_13      -0.0002719000
_diffrn_orient_matrix_UB_21      -0.0011742000
_diffrn_orient_matrix_UB_22      -0.0000292000
_diffrn_orient_matrix_UB_23      0.0019028000
_diffrn_orient_matrix_UB_31      -0.0010056000
_diffrn_orient_matrix_UB_32      0.0000564000
_diffrn_orient_matrix_UB_33      -0.0025755000
_diffrn_radiation_monochromator  'transmission electron microscope'
_diffrn_radiation_probe          electron
_diffrn_radiation_type           'transmission electron microscope'
_diffrn_radiation_wavelength     0.0251
_diffrn_source                   'transmission electron microscope'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2260
_reflns_number_total             4215
_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       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       165(34)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.662
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     531
_refine_ls_R_factor_all          0.2838
_refine_ls_R_factor_gt           0.2014
_refine_ls_restrained_S_all      1.573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4943
_refine_ls_wR_factor_ref         0.5314
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
N45 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O44) = Uanis(C43)
Uanis(C41) = Uanis(O42)
Uanis(N29) = Uanis(C34) = Uanis(C33) = Uanis(C32) = Uanis(C31) = Uanis(C30)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C30(H30), C34(H34), C33(H33), C40(H40), C39(H39), C37(H37),
 C36(H36), C21(H21), C22(H22), C18(H18), C19(H19), C24(H24), C25(H25), C27(H27),
  C28(H28), C47(H47), C46(H46), C50(H50), C49(H49), C3(H3), C2(H2), C6(H6),
 C5(H5), C56(H56), C55(H55), C53(H53), C52(H52), C12(H12), C11(H11), C9(H9),
 C8(H8)
4.b Fitted hexagon refined as free rotating group:
 C32(C31,C30,N29,C34,C33), C35(C40,C39,N38,C37,C36), C20(C21,C22,N17,C18,C19),
 C23(C24,C25,N26,C27,C28), C48(C47,C46,N45,C50,C49), C4(C3,C2,N1,C6,C5),
 C51(C56,C55,N54,C53,C52), C7(C12,C11,N10,C9,C8)
;
_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
Mo2 Mo 0.5726(2) 0.36204(18) 1.0247(5) 0.071(2) Uani 1 1 d . . . . .
Mo1 Mo 0.0089(2) 0.3618(2) 0.0255(6) 0.084(3) Uani 1 1 d . . . . .
C32 C 0.7606(5) 0.2655(4) 0.7967(15) 0.071(3) Uani 1 1 d G . . . .
C31 C 0.7865(4) 0.3015(4) 0.8153(14) 0.071(3) Uani 1 1 d G . . . .
H31 H 0.850508 0.308846 0.795027 0.085 Uiso 1 1 calc R U . . .
C30 C 0.7314(6) 0.3283(3) 0.8594(14) 0.071(3) Uani 1 1 d G . . . .
H30 H 0.751892 0.356845 0.874074 0.085 Uiso 1 1 calc R U . . .
N29 N 0.6505(5) 0.3191(4) 0.8850(14) 0.071(3) Uani 1 1 d G . . . .
C34 C 0.6247(4) 0.2830(4) 0.8664(14) 0.071(3) Uani 1 1 d G . . . .
H34 H 0.560625 0.275723 0.886671 0.085 Uiso 1 1 calc R U . . .
C33 C 0.6797(6) 0.2562(3) 0.8223(15) 0.071(3) Uani 1 1 d G . . . .
H33 H 0.659241 0.227723 0.807623 0.085 Uiso 1 1 calc R U . . .
C35 C 0.8231(6) 0.2355(4) 0.7608(13) 0.057(4) Uani 1 1 d G . . . .
C40 C 0.8047(5) 0.1988(4) 0.7806(15) 0.084(6) Uani 1 1 d G . . . .
H40 H 0.746113 0.190692 0.831022 0.101 Uiso 1 1 calc R U . . .
C39 C 0.8604(7) 0.1722(4) 0.7365(16) 0.090(6) Uani 1 1 d G . . . .
H39 H 0.845775 0.143124 0.752093 0.109 Uiso 1 1 calc R U . . .
N38 N 0.9344(6) 0.1824(4) 0.6727(14) 0.080(6) Uani 1 1 d G . . . .
C37 C 0.9528(5) 0.2192(5) 0.6530(14) 0.091(7) Uani 1 1 d G . . . .
H37 H 1.011426 0.227218 0.602549 0.110 Uiso 1 1 calc R U . . .
C36 C 0.8972(6) 0.2457(4) 0.6971(15) 0.079(6) Uani 1 1 d G . . . .
H36 H 0.911764 0.274787 0.681477 0.095 Uiso 1 1 calc R U . . .
C20 C 0.2564(4) 0.3454(4) 0.4598(11) 0.040(5) Uani 1 1 d G . . . .
C21 C 0.2634(5) 0.3624(4) 0.3024(12) 0.061(7) Uani 1 1 d G . . . .
H21 H 0.322861 0.373710 0.270451 0.073 Uiso 1 1 calc R U . . .
C22 C 0.1952(6) 0.3650(5) 0.1854(11) 0.097(11) Uani 1 1 d G . . . .
H22 H 0.200779 0.378375 0.060869 0.116 Uiso 1 1 calc R U . . .
N17 N 0.1201(5) 0.3506(5) 0.2258(12) 0.078(7) Uani 1 1 d G . . . .
C18 C 0.1131(5) 0.3337(5) 0.3831(13) 0.095(10) Uani 1 1 d G . . . .
H18 H 0.053618 0.322311 0.415079 0.113 Uiso 1 1 calc R U . . .
C19 C 0.1812(6) 0.3311(4) 0.5001(11) 0.062(7) Uani 1 1 d G . . . .
H19 H 0.175699 0.317646 0.624661 0.074 Uiso 1 1 calc R U . . .
C1 C 0.5515(14) 0.3252(10) 1.206(3) 0.117(8) Uani 1 1 d . . . . .
C23 C 0.3310(4) 0.3452(5) 0.5924(10) 0.047(6) Uani 1 1 d G . . . .
C24 C 0.3184(4) 0.3516(5) 0.7637(11) 0.065(8) Uani 1 1 d G . . . .
H24 H 0.255876 0.356736 0.802658 0.078 Uiso 1 1 calc R U . . .
C25 C 0.3847(6) 0.3516(5) 0.8859(9) 0.094(11) Uani 1 1 d G . . . .
H25 H 0.374750 0.356675 1.021497 0.112 Uiso 1 1 calc R U . . .
N26 N 0.4637(5) 0.3451(5) 0.8367(11) 0.073(7) Uani 1 1 d G . . . .
C27 C 0.4763(4) 0.3386(5) 0.6654(12) 0.070(8) Uani 1 1 d G . . . .
H27 H 0.538748 0.333510 0.626439 0.084 Uiso 1 1 calc R U . . .
C28 C 0.4099(5) 0.3387(5) 0.5432(9) 0.057(7) Uani 1 1 d G . . . .
H28 H 0.419875 0.333571 0.407597 0.068 Uiso 1 1 calc R U . . .
C48 C 0.6197(11) 0.4616(5) 0.588(2) 0.111(7) Uani 1 1 d G U . . .
C47 C 0.5798(11) 0.4694(5) 0.735(3) 0.142(9) Uani 1 1 d G U . . .
H47 H 0.558056 0.497308 0.757732 0.171 Uiso 1 1 calc R U . . .
C46 C 0.5674(9) 0.4420(6) 0.8529(19) 0.129(8) Uani 1 1 d G U . . .
H46 H 0.535826 0.448100 0.969239 0.155 Uiso 1 1 calc R U . . .
N45 N 0.5949(10) 0.4067(5) 0.824(2) 0.108(6) Uani 1 1 d G U . . .
C50 C 0.6347(11) 0.3989(5) 0.677(2) 0.137(9) Uani 1 1 d G U . . .
H50 H 0.656488 0.371051 0.654167 0.165 Uiso 1 1 calc R U . . .
C49 C 0.6472(11) 0.4264(6) 0.5590(19) 0.150(9) Uani 1 1 d G U . . .
H49 H 0.678719 0.420259 0.442658 0.180 Uiso 1 1 calc R U . . .
C10 C 0.0365(13) 0.3265(11) -0.129(3) 0.125(8) Uani 1 1 d . . . . .
C4 C -0.0922(12) 0.4611(6) 0.422(2) 0.124(8) Uani 1 1 d G . . . .
C3 C -0.0547(12) 0.4299(6) 0.4921(16) 0.144(11) Uani 1 1 d G . . . .
H3 H -0.049357 0.426019 0.632021 0.172 Uiso 1 1 calc R U . . .
C2 C -0.0239(11) 0.4036(5) 0.386(2) 0.151(11) Uani 1 1 d G . . . .
H2 H 0.005757 0.378889 0.441444 0.182 Uiso 1 1 calc R U . . .
N1 N -0.0307(10) 0.4084(6) 0.209(2) 0.128(9) Uani 1 1 d G . . . .
C6 C -0.0682(15) 0.4396(8) 0.1385(16) 0.27(3) Uani 1 1 d G . . . .
H6 H -0.073503 0.443475 -0.001401 0.321 Uiso 1 1 calc R U . . .
C5 C -0.0989(16) 0.4659(7) 0.245(2) 0.26(3) Uani 1 1 d G . . . .
H5 H -0.128617 0.490605 0.189173 0.308 Uiso 1 1 calc R U . . .
C41 C 0.6659(14) 0.3809(11) 1.166(4) 0.155(9) Uani 1 1 d . . . . .
O44 O 0.4683(12) 0.4109(8) 1.246(3) 0.114(6) Uani 1 1 d . . . . .
O16 O 0.1054(13) 0.4143(11) -0.206(3) 0.175(18) Uani 1 1 d . . . . .
C43 C 0.5074(13) 0.3932(9) 1.159(3) 0.114(6) Uani 1 1 d . . . . .
C51 C 0.6296(10) 0.4943(6) 0.463(2) 0.106(7) Uani 1 1 d G . . . .
C56 C 0.6537(12) 0.4859(6) 0.301(3) 0.153(13) Uani 1 1 d G . . . .
H56 H 0.666715 0.457426 0.267035 0.184 Uiso 1 1 calc R U . . .
C55 C 0.6612(12) 0.5135(8) 0.181(2) 0.154(12) Uani 1 1 d G . . . .
H55 H 0.680224 0.506833 0.052080 0.185 Uiso 1 1 calc R U . . .
N54 N 0.6447(13) 0.5495(7) 0.223(3) 0.157(12) Uani 1 1 d G . . . .
C53 C 0.6207(12) 0.5579(5) 0.385(3) 0.171(13) Uani 1 1 d G . . . .
H53 H 0.607619 0.586354 0.418950 0.205 Uiso 1 1 calc R U . . .
C52 C 0.6131(9) 0.5303(6) 0.505(2) 0.119(9) Uani 1 1 d G . . . .
H52 H 0.594109 0.536948 0.633908 0.142 Uiso 1 1 calc R U . . .
C13 C -0.0865(14) 0.3732(10) -0.135(3) 0.133(10) Uani 1 1 d . . . . .
O42 O 0.7215(13) 0.3869(10) 1.266(3) 0.155(9) Uani 1 1 d . . . . .
C15 C 0.0705(14) 0.3952(10) -0.110(3) 0.138(10) Uani 1 1 d . . . . .
O14 O -0.1365(15) 0.3820(14) -0.253(4) 0.24(3) Uani 1 1 d . . . . .
C7 C -0.1228(10) 0.4894(6) 0.535(2) 0.120(8) Uani 1 1 d G . . . .
C12 C -0.1429(10) 0.5239(7) 0.471(2) 0.123(8) Uani 1 1 d G . . . .
H12 H -0.138135 0.529879 0.334187 0.148 Uiso 1 1 calc R U . . .
C11 C -0.1691(12) 0.5509(6) 0.580(3) 0.189(14) Uani 1 1 d G . . . .
H11 H -0.185024 0.578218 0.528741 0.226 Uiso 1 1 calc R U . . .
N10 N -0.1751(14) 0.5434(8) 0.753(3) 0.188(15) Uani 1 1 d G . . . .
C9 C -0.1550(16) 0.5089(9) 0.8169(19) 0.25(2) Uani 1 1 d G . . . .
H9 H -0.159812 0.502989 0.953740 0.306 Uiso 1 1 calc R U . . .
C8 C -0.1288(15) 0.4819(7) 0.708(2) 0.202(18) Uani 1 1 d G . . . .
H8 H -0.112923 0.454650 0.759188 0.243 Uiso 1 1 calc R U . . .
O1 O 0.549(2) 0.3101(16) 1.325(4) 0.22(2) Uani 1 1 d . . . . .
O2 O 0.0472(15) 0.3043(11) -0.249(3) 0.157(12) Uani 1 1 d . . . . .


_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
Mo2 N29 2.341(17) . ?
Mo2 C1 2.01(4) . ?
Mo2 N26 2.31(2) . ?
Mo2 N45 2.31(3) . ?
Mo2 C41 1.94(3) . ?
Mo2 C43 1.92(3) . ?
Mo1 N38 2.37(8) 4_465 ?
Mo1 N17 2.34(2) . ?
Mo1 C10 1.85(4) . ?
Mo1 N1 2.35(3) . ?
Mo1 C13 1.97(3) . ?
Mo1 C15 1.95(3) . ?
C32 C31 1.3900 . ?
C32 C33 1.3900 . ?
C32 C35 1.538(15) . ?
C31 H31 1.1000 . ?
C31 C30 1.3900 . ?
C30 H30 1.1000 . ?
C30 N29 1.3900 . ?
N29 C34 1.3900 . ?
C34 H34 1.1000 . ?
C34 C33 1.3900 . ?
C33 H33 1.1000 . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C40 H40 1.1000 . ?
C40 C39 1.3900 . ?
C39 H39 1.1000 . ?
C39 N38 1.3900 . ?
N38 C37 1.3900 . ?
C37 H37 1.1000 . ?
C37 C36 1.3900 . ?
C36 H36 1.1000 . ?
C20 C21 1.3900 . ?
C20 C19 1.3900 . ?
C20 C23 1.539(16) . ?
C21 H21 1.1000 . ?
C21 C22 1.3900 . ?
C22 H22 1.1000 . ?
C22 N17 1.3900 . ?
N17 C18 1.3900 . ?
C18 H18 1.1000 . ?
C18 C19 1.3900 . ?
C19 H19 1.1000 . ?
C1 O1 1.08(4) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 H24 1.1000 . ?
C24 C25 1.3900 . ?
C25 H25 1.1000 . ?
C25 N26 1.3900 . ?
N26 C27 1.3900 . ?
C27 H27 1.1000 . ?
C27 C28 1.3900 . ?
C28 H28 1.1000 . ?
C48 C47 1.3900 . ?
C48 C49 1.3900 . ?
C48 C51 1.56(3) . ?
C47 H47 1.1000 . ?
C47 C46 1.3900 . ?
C46 H46 1.1000 . ?
C46 N45 1.3900 . ?
N45 C50 1.3900 . ?
C50 H50 1.1000 . ?
C50 C49 1.3900 . ?
C49 H49 1.1000 . ?
C10 O2 1.27(4) . ?
C4 C3 1.3900 . ?
C4 C5 1.3900 . ?
C4 C7 1.48(3) . ?
C3 H3 1.1000 . ?
C3 C2 1.3900 . ?
C2 H2 1.1000 . ?
C2 N1 1.3900 . ?
N1 C6 1.3900 . ?
C6 H6 1.1000 . ?
C6 C5 1.3900 . ?
C5 H5 1.1000 . ?
C41 O42 1.17(3) . ?
O44 C43 1.16(3) . ?
O16 C15 1.19(3) . ?
C51 C56 1.3900 . ?
C51 C52 1.3900 . ?
C56 H56 1.1000 . ?
C56 C55 1.3900 . ?
C55 H55 1.1000 . ?
C55 N54 1.3900 . ?
N54 C53 1.3900 . ?
C53 H53 1.1000 . ?
C53 C52 1.3900 . ?
C52 H52 1.1000 . ?
C13 O14 1.23(3) . ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C12 H12 1.1000 . ?
C12 C11 1.3900 . ?
C11 H11 1.1000 . ?
C11 N10 1.3900 . ?
N10 C9 1.3900 . ?
C9 H9 1.1000 . ?
C9 C8 1.3900 . ?
C8 H8 1.1000 . ?

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
C1 Mo2 N29 90.3(11) . . ?
C1 Mo2 N26 96.1(13) . . ?
C1 Mo2 N45 177.2(9) . . ?
N26 Mo2 N29 86.6(8) . . ?
N26 Mo2 N45 84.8(10) . . ?
N45 Mo2 N29 92.4(10) . . ?
C41 Mo2 N29 94.3(10) . . ?
C41 Mo2 C1 90.2(17) . . ?
C41 Mo2 N26 173.6(14) . . ?
C41 Mo2 N45 88.8(16) . . ?
C43 Mo2 N29 173.5(12) . . ?
C43 Mo2 C1 83.2(15) . . ?
C43 Mo2 N26 94.4(11) . . ?
C43 Mo2 N45 94.1(14) . . ?
C43 Mo2 C41 85.4(12) . . ?
N17 Mo1 N38 87.5(15) . 4_465 ?
N17 Mo1 N1 87.3(10) . . ?
C10 Mo1 N38 90(3) . 4_465 ?
C10 Mo1 N17 95.8(12) . . ?
C10 Mo1 N1 176.6(10) . . ?
C10 Mo1 C13 87.2(16) . . ?
C10 Mo1 C15 85.6(16) . . ?
N1 Mo1 N38 92(3) . 4_465 ?
C13 Mo1 N38 92.6(16) . 4_465 ?
C13 Mo1 N17 177.0(12) . . ?
C13 Mo1 N1 89.7(14) . . ?
C15 Mo1 N38 175(3) . 4_465 ?
C15 Mo1 N17 94.0(10) . . ?
C15 Mo1 N1 92.9(15) . . ?
C15 Mo1 C13 86.1(12) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C35 119.8(10) . . ?
C33 C32 C35 120.0(10) . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
N29 C30 C31 120.0 . . ?
N29 C30 H30 120.0 . . ?
C30 N29 Mo2 117.1(6) . . ?
C30 N29 C34 120.0 . . ?
C34 N29 Mo2 121.1(7) . . ?
N29 C34 H34 120.0 . . ?
C33 C34 N29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C40 C35 C32 121.3(10) . . ?
C40 C35 C36 120.0 . . ?
C36 C35 C32 118.5(10) . . ?
C35 C40 H40 120.0 . . ?
C35 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
N38 C39 C40 120.0 . . ?
N38 C39 H39 120.0 . . ?
C39 N38 Mo1 118.7(8) . 4_666 ?
C39 N38 C37 120.0 . . ?
C37 N38 Mo1 119.0(8) . 4_666 ?
N38 C37 H37 120.0 . . ?
C36 C37 N38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C23 119.2(10) . . ?
C19 C20 C23 120.7(10) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
N17 C22 C21 120.0 . . ?
N17 C22 H22 120.0 . . ?
C22 N17 Mo1 115.7(9) . . ?
C18 N17 Mo1 124.0(8) . . ?
C18 N17 C22 120.0 . . ?
N17 C18 H18 120.0 . . ?
N17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
O1 C1 Mo2 166(4) . . ?
C24 C23 C20 118.9(10) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 C20 121.1(11) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 N26 120.0 . . ?
N26 C25 H25 120.0 . . ?
C25 N26 Mo2 117.6(9) . . ?
C25 N26 C27 120.0 . . ?
C27 N26 Mo2 119.9(9) . . ?
N26 C27 H27 120.0 . . ?
C28 C27 N26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 C51 115.9(17) . . ?
C49 C48 C51 124.1(16) . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
N45 C46 C47 120.0 . . ?
N45 C46 H46 120.0 . . ?
C46 N45 Mo2 118.6(12) . . ?
C46 N45 C50 120.0 . . ?
C50 N45 Mo2 121.4(12) . . ?
N45 C50 H50 120.0 . . ?
N45 C50 C49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
O2 C10 Mo1 172(3) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C7 119.9(17) . . ?
C5 C4 C7 120.1(16) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 N1 120.0 . . ?
N1 C2 H2 120.0 . . ?
C2 N1 Mo1 120.5(12) . . ?
C6 N1 Mo1 119.2(13) . . ?
C6 N1 C2 120.0 . . ?
N1 C6 H6 120.0 . . ?
N1 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
O42 C41 Mo2 169(4) . . ?
O44 C43 Mo2 177(3) . . ?
C56 C51 C48 116.8(18) . . ?
C56 C51 C52 120.0 . . ?
C52 C51 C48 123.2(18) . . ?
C51 C56 H56 120.0 . . ?
C51 C56 C55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C55 H55 120.0 . . ?
N54 C55 C56 120.0 . . ?
N54 C55 H55 120.0 . . ?
C55 N54 C53 120.0 . . ?
N54 C53 H53 120.0 . . ?
N54 C53 C52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
O14 C13 Mo1 169(2) . . ?
O16 C15 Mo1 175(3) . . ?
C12 C7 C4 120.2(18) . . ?
C12 C7 C8 120.0 . . ?
C8 C7 C4 119.8(17) . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
N10 C11 C12 120.0 . . ?
N10 C11 H11 120.0 . . ?
C9 N10 C11 120.0 . . ?
N10 C9 H9 120.0 . . ?
N10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?

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
Mo2 N29 C34 C33 -164.2(7) . . . . ?
Mo2 N26 C27 C28 -161.8(12) . . . . ?
Mo2 N45 C50 C49 180.0(11) . . . . ?
Mo1 N38 C37 C36 162.4(7) 4_666 . . . ?
Mo1 N17 C18 C19 -174.4(12) . . . . ?
Mo1 N1 C6 C5 173.9(12) . . . . ?
C32 C31 C30 N29 0.0 . . . . ?
C32 C35 C40 C39 175.8(10) . . . . ?
C32 C35 C36 C37 -175.9(9) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C35 C40 165.0(7) . . . . ?
C31 C32 C35 C36 -19.2(11) . . . . ?
C31 C30 N29 Mo2 164.8(7) . . . . ?
C31 C30 N29 C34 0.0 . . . . ?
C30 N29 C34 C33 0.0 . . . . ?
N29 C34 C33 C32 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C33 C32 C35 C40 -10.6(11) . . . . ?
C33 C32 C35 C36 165.3(6) . . . . ?
C35 C32 C31 C30 -175.6(10) . . . . ?
C35 C32 C33 C34 175.5(10) . . . . ?
C35 C40 C39 N38 0.0 . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C40 C39 N38 Mo1 -162.4(7) . . . 4_666 ?
C40 C39 N38 C37 0.0 . . . . ?
C39 N38 C37 C36 0.0 . . . . ?
N38 C37 C36 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C20 C21 C22 N17 0.0 . . . . ?
C20 C23 C24 C25 -179.9(14) . . . . ?
C20 C23 C28 C27 179.9(14) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C21 C20 C23 C24 138.1(11) . . . . ?
C21 C20 C23 C28 -41.8(16) . . . . ?
C21 C22 N17 Mo1 174.8(11) . . . . ?
C21 C22 N17 C18 0.0 . . . . ?
C22 N17 C18 C19 0.0 . . . . ?
N17 C18 C19 C20 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C23 C24 -37.7(16) . . . . ?
C19 C20 C23 C28 142.4(11) . . . . ?
C23 C20 C21 C22 -175.8(13) . . . . ?
C23 C20 C19 C18 175.7(13) . . . . ?
C23 C24 C25 N26 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C25 N26 Mo2 162.2(12) . . . . ?
C24 C25 N26 C27 0.0 . . . . ?
C25 N26 C27 C28 0.0 . . . . ?
N26 C27 C28 C23 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C48 C47 C46 N45 0.0 . . . . ?
C48 C51 C56 C55 177.9(16) . . . . ?
C48 C51 C52 C53 -177.8(17) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C47 C48 C51 C56 -167.2(9) . . . . ?
C47 C48 C51 C52 10.6(18) . . . . ?
C47 C46 N45 Mo2 180.0(10) . . . . ?
C47 C46 N45 C50 0.0 . . . . ?
C46 N45 C50 C49 0.0 . . . . ?
N45 C50 C49 C48 0.0 . . . . ?
C49 C48 C47 C46 0.0 . . . . ?
C49 C48 C51 C56 12.1(17) . . . . ?
C49 C48 C51 C52 -170.0(11) . . . . ?
C4 C3 C2 N1 0.0 . . . . ?
C4 C7 C12 C11 -177.9(18) . . . . ?
C4 C7 C8 C9 177.9(18) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C7 C12 165.3(13) . . . . ?
C3 C4 C7 C8 -13(2) . . . . ?
C3 C2 N1 Mo1 -173.9(12) . . . . ?
C3 C2 N1 C6 0.0 . . . . ?
C2 N1 C6 C5 0.0 . . . . ?
N1 C6 C5 C4 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C7 C12 -13(2) . . . . ?
C5 C4 C7 C8 169.1(13) . . . . ?
C51 C48 C47 C46 179.4(16) . . . . ?
C51 C48 C49 C50 -179.3(17) . . . . ?
C51 C56 C55 N54 0.0 . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C56 C55 N54 C53 0.0 . . . . ?
C55 N54 C53 C52 0.0 . . . . ?
N54 C53 C52 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C7 C4 C3 C2 -178.3(18) . . . . ?
C7 C4 C5 C6 178.3(18) . . . . ?
C7 C12 C11 N10 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C12 C11 N10 C9 0.0 . . . . ?
C11 N10 C9 C8 0.0 . . . . ?
N10 C9 C8 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?

_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 0.299 0.250 -0.828 220.7 0.0 ?
2 0.246 0.559 0.036 15.5 0.3 ?
3 0.246 0.941 0.536 15.5 0.3 ?
4 0.701 0.750 -0.006 220.7 0.0 ?
5 0.754 0.059 0.464 15.5 0.3 ?
6 0.754 0.441 -0.036 15.5 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.235
_oxdiff_exptl_absorpt_empirical_full_min 0.260
####################################################################### 
# 
# 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_merged-3287-3288
_audit_block_doi                 10.5517/ccdc.csd.cc2dzjmk
_database_code_depnum_ccdc_archive 'CCDC 2233879'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-xp3qq 2023
loop_
_audit_author_name
_audit_author_address
'Carl Emil Andersen'
;Technical University of Denmark
Denmark
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_audit_creation_date             2022-12-01
_audit_creation_method           
;
Olex2 1.5-ac5-023
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 N3 O3 W'
_chemical_formula_sum            'C18 H12 N3 O3 W'
_chemical_formula_weight         392.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'W C23 N3 O3 H16'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W 0.0000 0.0000 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   16.8(2)
_cell_length_b                   32.54(8)
_cell_length_c                   7.49(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.86(12)
_cell_angle_gamma                90
_cell_volume                     4086(75)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.8660
_cell_measurement_theta_min      0.1060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             604
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2014
_diffrn_reflns_av_unetI/netI     0.1179
_diffrn_reflns_Laue_measured_fraction_full 0.809
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            34826
_diffrn_reflns_point_group_measured_fraction_full 0.809
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.899
_diffrn_reflns_theta_min         0.106
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix3000 fast'
_diffrn_measured_fraction_theta_full 0.809
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  60.00   0.25    0.50    --    0.00   0.00   0.00  440
  2  ω    -45.00  60.00   0.25    1.25    --    0.00   0.00   0.00  420
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy-ED, HyPix3000 fast, electron source at 200keV'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0014233461
_diffrn_orient_matrix_UB_12      0.0000681451
_diffrn_orient_matrix_UB_13      0.0011545419
_diffrn_orient_matrix_UB_21      0.0004067428
_diffrn_orient_matrix_UB_22      -0.0005534945
_diffrn_orient_matrix_UB_23      -0.0021069837
_diffrn_orient_matrix_UB_31      0.0002277993
_diffrn_orient_matrix_UB_32      0.0005331489
_diffrn_orient_matrix_UB_33      -0.0023395972
_diffrn_radiation_monochromator  'transmission electron microscope'
_diffrn_radiation_probe          electron
_diffrn_radiation_type           'transmission electron microscope'
_diffrn_radiation_wavelength     0.0251
_diffrn_source                   'transmission electron microscope'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4980
_reflns_number_total             6782
_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       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       462(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   2.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6782
_refine_ls_number_restraints     477
_refine_ls_R_factor_all          0.2711
_refine_ls_R_factor_gt           0.2352
_refine_ls_restrained_S_all      2.731
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4984
_refine_ls_wR_factor_ref         0.5053
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C00S \\sim C018 \\sim C01A \\sim N00D \\sim C01C \\sim C019: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N005 \\sim C00B \\sim C1 \\sim C006 \\sim C00C \\sim C00T: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C00A \\sim O00U: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00E(H00E), C00V(H00V), C00I(H00I), C00B(H00B), C1(H1),
 C00C(H00C), C00T(H00T), C01C(H01C), C019(H019), C018(H018), C01A(H01A),
 C00X(H00X), C00Y(H00Y), C01D(H01D), C01E(H01E), C00W(H00W), C00M(H00M),
 C010(H010), C012(H012), C00Z(H00Z), C00N(H00N), C00P(H00P), C011(H011)
4.b Fitted hexagon refined as free rotating group:
 N(C00R,C00E,C009,C00V,C00I), N005(C00B,C1,C006,C00C,C00T), N00D(C01C,C019,
 C00S,C018,C01A), N00O(C00X,C00Y,C00F,C01D,C01E), C00W(N00H,C00M,C010,C00J,
 C012), C013(C00Z,C00N,N007,C00P,C011)
;
_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
W01 W 0.2441(2) 0.39342(7) 0.2200(3) 0.0431(10) Uani 1 1 d . . . . .
W02 W 0.2778(3) 0.12351(7) 1.2355(3) 0.0537(13) Uani 1 1 d . . . . .
N N 0.3580(7) 0.0792(2) 1.0800(12) 0.059(4) Uani 1 1 d G . . . .
C00R C 0.3328(6) 0.0385(2) 1.0733(14) 0.087(7) Uani 1 1 d G . . . .
H00R H 0.279963 0.032028 1.092942 0.104 Uiso 1 1 calc R U . . .
C00E C 0.3866(7) 0.00744(17) 1.0373(14) 0.072(6) Uani 1 1 d G . . . .
H00E H 0.369759 -0.019782 1.032827 0.086 Uiso 1 1 calc R U . . .
C009 C 0.4656(7) 0.01709(19) 1.0080(13) 0.056(5) Uani 1 1 d G . . . .
C00V C 0.4908(6) 0.0578(2) 1.0147(14) 0.069(6) Uani 1 1 d G . . . .
H00V H 0.543646 0.064238 0.995103 0.082 Uiso 1 1 calc R U . . .
C00I C 0.4370(7) 0.08882(16) 1.0507(12) 0.074(6) Uani 1 1 d G . . . .
H00I H 0.453851 0.116049 1.055218 0.089 Uiso 1 1 calc R U . . .
C004 C 0.3286(15) 0.3874(5) 0.043(2) 0.059(5) Uani 1 1 d . . . . .
N005 N 0.3341(6) 0.4343(2) 0.3816(11) 0.053(3) Uani 1 1 d G U . . .
C00B C 0.4073(7) 0.41810(16) 0.4412(12) 0.056(4) Uani 1 1 d G U . . .
H00B H 0.414298 0.389774 0.447722 0.067 Uiso 1 1 calc R U . . .
C1 C 0.4701(6) 0.4442(2) 0.4909(11) 0.055(4) Uani 1 1 d G U . . .
H1 H 0.519131 0.433359 0.530755 0.066 Uiso 1 1 calc R U . . .
C006 C 0.4597(7) 0.4865(2) 0.4811(11) 0.043(3) Uani 1 1 d G U . . .
C00C C 0.3865(7) 0.50276(16) 0.4216(11) 0.057(4) Uani 1 1 d G U . . .
H00C H 0.379530 0.531088 0.415000 0.068 Uiso 1 1 calc R U . . .
C00T C 0.3237(6) 0.4767(2) 0.3718(11) 0.056(4) Uani 1 1 d G U . . .
H00T H 0.274695 0.487504 0.331967 0.067 Uiso 1 1 calc R U . . .
C008 C 0.1764(15) 0.3565(5) 0.069(2) 0.058(5) Uani 1 1 d . . . . .
C00A C 0.368(2) 0.1384(6) 1.380(2) 0.090(6) Uani 1 1 d . U . . .
N00D N 0.2872(10) 0.1741(2) 1.0240(12) 0.070(5) Uani 1 1 d G U . . .
C01C C 0.3337(10) 0.1715(3) 0.8759(14) 0.086(7) Uani 1 1 d G U . . .
H01C H 0.363182 0.147876 0.856229 0.103 Uiso 1 1 calc R U . . .
C019 C 0.3360(11) 0.2042(3) 0.7571(14) 0.088(7) Uani 1 1 d G U . . .
H019 H 0.367065 0.202531 0.658060 0.105 Uiso 1 1 calc R U . . .
C00S C 0.2919(12) 0.2395(3) 0.7865(16) 0.082(7) Uani 1 1 d G U . . .
C018 C 0.2454(12) 0.2421(3) 0.9346(18) 0.107(9) Uani 1 1 d G U . . .
H018 H 0.215910 0.265723 0.954218 0.128 Uiso 1 1 calc R U . . .
C01A C 0.2431(11) 0.2094(3) 1.0533(15) 0.087(8) Uani 1 1 d G U . . .
H01A H 0.212026 0.211068 1.152389 0.105 Uiso 1 1 calc R U . . .
O00K O 0.373(2) 0.3853(8) -0.059(3) 0.149(15) Uani 1 1 d . . . . .
C00L C 0.2121(18) 0.1571(5) 1.390(2) 0.090(7) Uani 1 1 d . . . . .
N00O N 0.1690(8) 0.1095(4) 1.0459(14) 0.081(5) Uani 1 1 d G . . . .
C00X C 0.1770(8) 0.1007(4) 0.8661(15) 0.092(7) Uani 1 1 d G . . . .
H00X H 0.227352 0.096399 0.823118 0.110 Uiso 1 1 calc R U . . .
C00Y C 0.1097(9) 0.0985(3) 0.7506(10) 0.088(6) Uani 1 1 d G . . . .
H00Y H 0.115030 0.092627 0.630279 0.105 Uiso 1 1 calc R U . . .
C00F C 0.0344(8) 0.1050(3) 0.8148(11) 0.069(5) Uani 1 1 d G . . . .
C01D C 0.0264(8) 0.1137(5) 0.9946(13) 0.142(11) Uani 1 1 d G . . . .
H01D H -0.023946 0.118027 1.037569 0.170 Uiso 1 1 calc R U . . .
C01E C 0.0937(9) 0.1160(5) 1.1101(10) 0.128(11) Uani 1 1 d G . . . .
H01E H 0.088375 0.121799 1.230411 0.154 Uiso 1 1 calc R U . . .
C00Q C 0.1996(17) 0.4392(5) 0.073(2) 0.070(6) Uani 1 1 d . . . . .
O00U O 0.420(3) 0.1443(7) 1.483(4) 0.154(11) Uani 1 1 d . U . . .
C00W C 0.1028(9) 0.3665(2) 0.4579(15) 0.070(7) Uani 1 1 d G . . . .
H00W H 0.110883 0.342230 0.396046 0.084 Uiso 1 1 calc R U . . .
N00H N 0.1480(7) 0.4011(3) 0.4229(13) 0.054(4) Uani 1 1 d G . . . .
C00M C 0.1359(7) 0.4375(2) 0.5153(14) 0.045(5) Uani 1 1 d G . . . .
H00M H 0.166178 0.460607 0.491930 0.054 Uiso 1 1 calc R U . . .
C010 C 0.0785(8) 0.43919(19) 0.6427(14) 0.056(6) Uani 1 1 d G . . . .
H010 H 0.070438 0.463491 0.704508 0.068 Uiso 1 1 calc R U . . .
C00J C 0.0333(8) 0.4046(2) 0.6776(15) 0.055(6) Uani 1 1 d G . . . .
C012 C 0.0454(8) 0.3683(2) 0.5852(17) 0.085(9) Uani 1 1 d G . . . .
H012 H 0.015142 0.345114 0.608628 0.102 Uiso 1 1 calc R U . . .
C013 C 0.2909(12) 0.2758(2) 0.6495(10) 0.065(8) Uani 1 1 d G . . . .
C00Z C 0.2923(13) 0.26856(19) 0.4669(11) 0.105(12) Uani 1 1 d G . . . .
H00Z H 0.295501 0.241777 0.424545 0.126 Uiso 1 1 calc R U . . .
C00N C 0.2888(11) 0.3013(3) 0.3477(8) 0.070(8) Uani 1 1 d G . . . .
H00N H 0.289717 0.296427 0.225496 0.084 Uiso 1 1 calc R U . . .
N007 N 0.2840(10) 0.3413(2) 0.4110(10) 0.058(5) Uani 1 1 d G . . . .
C00P C 0.2826(11) 0.34862(18) 0.5936(11) 0.078(9) Uani 1 1 d G . . . .
H00P H 0.279391 0.375399 0.635924 0.094 Uiso 1 1 calc R U . . .
C011 C 0.2861(11) 0.3159(2) 0.7128(8) 0.058(7) Uani 1 1 d G . . . .
H011 H 0.285175 0.320749 0.834976 0.070 Uiso 1 1 calc R U . . .
O014 O 0.253(3) 0.0585(7) 1.523(4) 0.21(2) Uani 1 1 d . . . . .
C015 C 0.2597(18) 0.0852(6) 1.419(2) 0.096(8) Uani 1 1 d . . . . .
O016 O 0.173(2) 0.1740(7) 1.475(2) 0.121(11) Uani 1 1 d . . . . .
O017 O 0.1424(16) 0.3357(5) -0.013(2) 0.078(6) Uani 1 1 d . . . . .
O01B O 0.173(2) 0.4652(5) -0.007(3) 0.113(10) Uani 1 1 d . . . . .


_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
W01 C004 2.00(3) . ?
W01 N005 2.310(17) . ?
W01 C008 1.97(2) . ?
W01 C00Q 1.98(2) . ?
W01 N00H 2.28(2) . ?
W01 N007 2.296(15) . ?
W02 N 2.325(15) . ?
W02 C00A 1.88(4) . ?
W02 N00D 2.295(16) . ?
W02 C00L 1.97(2) . ?
W02 N00O 2.30(2) . ?
W02 C015 1.89(2) . ?
N C00R 1.3900 . ?
N C00I 1.3900 . ?
C00R C00E 1.3900 . ?
C00E C009 1.3900 . ?
C009 C009 1.612(19) 3_657 ?
C009 C00V 1.3900 . ?
C00V C00I 1.3900 . ?
C004 O00K 1.09(3) . ?
N005 C00B 1.3900 . ?
N005 C00T 1.3900 . ?
C00B C1 1.3900 . ?
C1 C006 1.3900 . ?
C006 C006 1.62(2) 3_666 ?
C006 C00C 1.3900 . ?
C00C C00T 1.3900 . ?
C008 O017 1.06(3) . ?
C00A O00U 1.15(5) . ?
N00D C01C 1.3900 . ?
N00D C01A 1.3900 . ?
C01C C019 1.3900 . ?
C019 C00S 1.3900 . ?
C00S C018 1.3900 . ?
C00S C013 1.565(12) . ?
C018 C01A 1.3900 . ?
C00L O016 1.09(2) . ?
N00O C00X 1.3900 . ?
N00O C01E 1.3900 . ?
C00X C00Y 1.3900 . ?
C00Y C00F 1.3900 . ?
C00F C00F 1.47(3) 2_556 ?
C00F C01D 1.3900 . ?
C01D C01E 1.3900 . ?
C00Q O01B 1.12(3) . ?
C00W N00H 1.3900 . ?
C00W C012 1.3900 . ?
N00H C00M 1.3900 . ?
C00M C010 1.3900 . ?
C010 C00J 1.3900 . ?
C00J C00J 1.60(2) 2_556 ?
C00J C012 1.3900 . ?
C013 C00Z 1.3900 . ?
C013 C011 1.3900 . ?
C00Z C00N 1.3900 . ?
C00N N007 1.3900 . ?
N007 C00P 1.3900 . ?
C00P C011 1.3900 . ?
O014 C015 1.18(2) . ?

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
C004 W01 N005 86.5(11) . . ?
C004 W01 N00H 179.3(5) . . ?
C004 W01 N007 98.5(9) . . ?
C008 W01 C004 88.0(12) . . ?
C008 W01 N005 174.2(7) . . ?
C008 W01 C00Q 87.1(10) . . ?
C008 W01 N00H 92.6(10) . . ?
C008 W01 N007 92.9(8) . . ?
C00Q W01 C004 87.9(11) . . ?
C00Q W01 N005 94.4(9) . . ?
C00Q W01 N00H 91.6(10) . . ?
C00Q W01 N007 173.6(7) . . ?
N00H W01 N005 93.0(9) . . ?
N00H W01 N007 81.9(8) . . ?
N007 W01 N005 86.3(7) . . ?
C00A W02 N 88.9(10) . . ?
C00A W02 N00D 97.6(9) . . ?
C00A W02 C00L 88.5(14) . . ?
C00A W02 N00O 175.8(7) . . ?
C00A W02 C015 84.5(13) . . ?
N00D W02 N 92.1(7) . . ?
N00D W02 N00O 78.2(8) . . ?
C00L W02 N 173.7(6) . . ?
C00L W02 N00D 94.0(8) . . ?
C00L W02 N00O 91.4(13) . . ?
N00O W02 N 91.6(9) . . ?
C015 W02 N 94.1(8) . . ?
C015 W02 N00D 173.5(8) . . ?
C015 W02 C00L 79.9(9) . . ?
C015 W02 N00O 99.6(12) . . ?
C00R N W02 115.2(6) . . ?
C00R N C00I 120.0 . . ?
C00I N W02 121.3(6) . . ?
N C00R C00E 120.0 . . ?
C009 C00E C00R 120.0 . . ?
C00E C009 C009 123.2(12) . 3_657 ?
C00E C009 C00V 120.0 . . ?
C00V C009 C009 116.3(12) . 3_657 ?
C00I C00V C009 120.0 . . ?
C00V C00I N 120.0 . . ?
O00K C004 W01 177(3) . . ?
C00B N005 W01 119.6(7) . . ?
C00B N005 C00T 120.0 . . ?
C00T N005 W01 117.8(6) . . ?
C1 C00B N005 120.0 . . ?
C00B C1 C006 120.0 . . ?
C1 C006 C006 115.1(12) . 3_666 ?
C1 C006 C00C 120.0 . . ?
C00C C006 C006 124.5(12) . 3_666 ?
C00T C00C C006 120.0 . . ?
C00C C00T N005 120.0 . . ?
O017 C008 W01 177(2) . . ?
O00U C00A W02 172(3) . . ?
C01C N00D W02 124.7(6) . . ?
C01C N00D C01A 120.0 . . ?
C01A N00D W02 115.3(6) . . ?
N00D C01C C019 120.0 . . ?
C00S C019 C01C 120.0 . . ?
C019 C00S C018 120.0 . . ?
C019 C00S C013 120.5(9) . . ?
C018 C00S C013 119.4(9) . . ?
C01A C018 C00S 120.0 . . ?
C018 C01A N00D 120.0 . . ?
O016 C00L W02 176(3) . . ?
C00X N00O W02 121.8(8) . . ?
C00X N00O C01E 120.0 . . ?
C01E N00O W02 117.5(10) . . ?
N00O C00X C00Y 120.0 . . ?
C00F C00Y C00X 120.0 . . ?
C00Y C00F C00F 117.9(16) . 2_556 ?
C00Y C00F C01D 120.0 . . ?
C01D C00F C00F 122.0(15) . 2_556 ?
C00F C01D C01E 120.0 . . ?
C01D C01E N00O 120.0 . . ?
O01B C00Q W01 178(2) . . ?
N00H C00W C012 120.0 . . ?
C00W N00H W01 116.5(6) . . ?
C00M N00H W01 123.4(5) . . ?
C00M N00H C00W 120.0 . . ?
N00H C00M C010 120.0 . . ?
C00J C010 C00M 120.0 . . ?
C010 C00J C00J 122.4(6) . 2_556 ?
C010 C00J C012 120.0 . . ?
C012 C00J C00J 117.6(6) . 2_556 ?
C00J C012 C00W 120.0 . . ?
C00Z C013 C00S 121.1(9) . . ?
C00Z C013 C011 120.0 . . ?
C011 C013 C00S 118.8(9) . . ?
C013 C00Z C00N 120.0 . . ?
N007 C00N C00Z 120.0 . . ?
C00N N007 W01 119.9(8) . . ?
C00N N007 C00P 120.0 . . ?
C00P N007 W01 118.0(7) . . ?
C011 C00P N007 120.0 . . ?
C00P C011 C013 120.0 . . ?
O014 C015 W02 173.1(16) . . ?

_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 0.000 0.000 -0.447 225.9 0.0 ?
2 0.000 0.243 -0.012 198.9 0.0 ?
3 0.000 0.451 0.250 27.6 0.5 ?
4 0.000 0.549 0.750 27.6 0.5 ?
5 0.000 0.757 -0.287 198.9 0.0 ?
6 0.500 0.277 -0.216 189.6 13.1 ?
7 0.500 0.723 -0.217 189.6 13.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 9.341
_oxdiff_exptl_absorpt_empirical_full_min 0.448
####################################################################### 
# 
# 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_mco88a_twin1_hklf4
_audit_block_doi                 10.5517/ccdc.csd.cc2dzjlj
_database_code_depnum_ccdc_archive 'CCDC 2233878'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-xp3qq 2023
loop_
_audit_author_name
_audit_author_address
'Carl Emil Andersen'
;Technical University of Denmark
Denmark
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_audit_creation_date             2022-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H16 N4 O3 W, 0.5(H2 O), 0.175(C10 H8 N2)'
_chemical_formula_sum            'C24.75 H18.40 N4.35 O3.50 W'
_chemical_formula_weight         616.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'W1 C20 O3 N3 H20'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.32077(18)
_cell_length_b                   36.0142(4)
_cell_length_c                   7.65607(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.0574(9)
_cell_angle_gamma                90
_cell_volume                     4474.96(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20687
_cell_measurement_temperature    120.00(15)
_cell_measurement_theta_max      76.5130
_cell_measurement_theta_min      4.9070
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.245
_exptl_absorpt_coefficient_mu    9.896
_exptl_absorpt_correction_T_max  0.71539
_exptl_absorpt_correction_T_min  0.69738
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2395
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 0 0 0.0190
4 -21 0 0.0016
-4 -21 0 0.0248
-9 12 0 0.0180
9 -12 0 0.0131
-1 23 0 0.0049
1 -23 0 0.0098
0 0 1 0.0951
0 -1 -2 0.1002

_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.012
_exptl_crystal_size_rad          0.024
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.5721 -0.0258 -0.1651 0.5681 -0.8237 -0.0111
4.2712 -21.3466 0.0829 0.9831 0.1830 0.0092
-4.2246 -21.2961 -0.3062 0.5176 0.8467 0.1233
-9.1426 11.7000 0.1168 -0.9029 0.4298 -0.0092
9.1426 -11.7000 -0.1168 0.9029 -0.4298 0.0092
-1.0731 23.2316 -0.1688 -0.8784 -0.4778 -0.0092
1.0731 -23.2316 0.1688 0.8784 0.4778 0.0092
-0.0592 0.0305 1.0023 0.0109 -0.0008 -0.2020
0.0896 -1.0592 -2.0022 0.0119 0.0281 0.4056

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24475
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.658
_diffrn_reflns_theta_min         3.666
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6146
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -48.00   1.00    8.56    --  -41.06 128.00-108.00   25
  2  ω   -113.00 -88.00   1.00    8.56    --  -41.06-142.00   6.00   25
  3  ω     70.00 102.00   1.00    8.56    --   41.06-142.00   6.00   32
  4  ω     40.00  65.00   1.00    8.56    --   41.06-128.00 177.00   25
  5  ω     53.00  78.00   1.00   34.22    --  112.00-128.00 177.00   25
  6  ω     60.00  86.00   1.00   34.22    --  112.00-142.00   6.00   26
  7  ω     93.00 126.00   1.00   34.22    --  112.00-142.00   6.00   33
  8  ω    105.00 130.00   1.00   34.22    --  112.00 142.00  62.00   25
  9  ω    133.00 158.00   1.00   34.22    --  112.00 128.00-108.00   25
 10  ω    -53.00  14.00   1.00    8.56    --  -41.06  38.00  30.00   67
 11  ω   -115.00 -33.00   1.00    8.56    --  -41.06 -38.00-180.00   82
 12  ω    -64.00  32.00   1.00    8.56    --  -41.06  38.00 -30.00   96
 13  ω    -99.00 -15.00   1.00    8.56    --  -41.06 142.00  62.00   84
 14  ω     19.00 112.00   1.00    8.56    --   41.06  38.00  90.00   93
 15  ω     66.00  92.00   1.00   34.22    --  112.00 -61.00  90.00   26
 16  ω     86.00 139.00   1.00   34.22    --  112.00  45.00 120.00   53
 17  ω    103.00 177.00   1.00   34.22    --  112.00  77.00  30.00   74
 18  ω    104.00 162.00   1.00   34.22    --  112.00  77.00 -60.00   58
 19  ω     40.00  67.00   1.00   34.22    --  112.00 -77.00 150.00   27
 20  ω     48.00 109.00   1.00   34.22    --  112.00-111.00 -90.00   61
 21  ω    103.00 173.00   1.00   34.22    --  112.00  77.00-150.00   70
 22  ω    107.00 146.00   1.00   34.22    --  112.00 178.00 -90.00   39
 23  ω     31.00 103.00   1.00   34.22    --  112.00 -95.00 -60.00   72
 24  ω     31.00  93.00   1.00   34.22    --  112.00 -95.00   0.00   62
 25  ω    103.00 162.00   1.00   34.22    --  112.00  77.00-120.00   59
 26  ω    103.00 164.00   1.00   34.22    --  112.00  77.00   0.00   61
 27  ω    104.00 171.00   1.00   34.22    --  112.00  77.00-180.00   67
 28  ω     73.00 108.00   1.00   34.22    --  112.00-111.00 120.00   35
 29  ω     82.00 108.00   1.00   34.22    --  112.00 -77.00 150.00   26
 30  ω    116.00 141.00   1.00   34.22    --  112.00 -77.00 150.00   25
 31  ω     43.00  69.00   1.00   34.22    --  112.00-111.00  60.00   26
 32  ω     81.00 108.00   1.00   34.22    --  112.00-111.00  60.00   27
 33  ω    107.00 175.00   1.00   34.22    --  112.00 111.00  90.00   68
 34  ω    116.00 170.00   1.00   34.22    --  112.00 111.00-120.00   54
 35  ω     70.00  95.00   1.00   34.22    --  112.00 178.00 -90.00   25
 36  ω     93.00 118.00   1.00   34.22    --  112.00 178.00   0.00   25
 37  ω     84.00 109.00   1.00   34.22    --  112.00-111.00 -60.00   25
 38  ω     38.00 109.00   1.00   34.22    --  112.00-111.00-120.00   71
 39  ω     62.00  91.00   1.00   34.22    --  112.00 178.00   0.00   29
 40  ω     36.00  63.00   1.00   34.22    --  112.00 -95.00-150.00   27
 41  ω     45.00 140.00   1.00   34.22    --  112.00 -61.00 -30.00   95
 42  ω     50.00  76.00   1.00   34.22    --  112.00 -95.00-120.00   26
 43  ω    103.00 161.00   1.00   34.22    --  112.00  77.00 150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0538884000
_diffrn_orient_matrix_UB_12      -0.0352116000
_diffrn_orient_matrix_UB_13      0.0150816000
_diffrn_orient_matrix_UB_21      -0.0780474000
_diffrn_orient_matrix_UB_22      -0.0242083000
_diffrn_orient_matrix_UB_23      -0.0047126000
_diffrn_orient_matrix_UB_31      -0.0042025000
_diffrn_orient_matrix_UB_32      -0.0020543000
_diffrn_orient_matrix_UB_33      -0.2016870000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18682
_reflns_number_total             24475
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         24475
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²+0.5573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1236
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6055(7)
 0.3945(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 C48-C47 = C42-C43 = C42-C41
 1.34 with sigma of 0.02
 C48-C44
 1.35 with sigma of 0.02
 C47-N10 = N10-C46 = C46-C45 = C45-C44 = C49-C50 = C50-N9 = N9-C41
 1.39 with sigma of 0.02
 C44-C43
 1.48 with sigma of 0.02
 C43-C49
 1.4 with sigma of 0.02
 C45-C43
 2.52 with sigma of 0.04
 C48-N10 = C48-C45 = C42-C49 = C42-N9 = C46-C44 = C43-C50
 2.4 with sigma of 0.04
 C48-C43 = C42-C44 = C47-C46 = N10-C45 = C49-N9 = C50-C41
 2.39 with sigma of 0.04
 C44-C49
 2.53 with sigma of 0.04
 C47-C44 \\sim C47-C46 \\sim N10-C45 \\sim C46-C44 \\sim C43-C41 \\sim C43-C50
\\sim C49-N9
 with sigma of 0.04
 C48-C47 \\sim C48-C44 \\sim C42-C43 \\sim C42-C41
 with sigma of 0.02
 N10-C46 \\sim C46-C45 \\sim C45-C44 \\sim C43-C49 \\sim C49-C50 \\sim C50-N9
\\sim N9-C41
 with sigma of 0.02
 C48-C45 \\sim C48-N10 \\sim C42-C49 \\sim C42-N9
 with sigma of 0.04
4. Restrained planarity
 C48, C42, C47, N10, C46, C45, C44, C43, C49, C50, N9, C41
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C48 \\sim C42 \\sim C47 \\sim N10 \\sim C46 \\sim C45 \\sim C44 \\sim C43 \\sim
C49 \\sim C50 \\sim N9 \\sim C41: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
6. Rigid body (RIGU) restrains
 C48, C42, C47, N10, C46, C45, C44, C43, C49, C50, N9, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: C48(0.35) H48(0.35) C47(0.35) H47(0.35) N10(0.35) C46(0.35)
 H46(0.35) C45(0.35) H45(0.35) C44(0.35) C43(0.35) C42(0.35) H42(0.35)
 C41(0.35) H41(0.35) N9(0.35) C50(0.35) H50(0.35) C49(0.35) H49(0.35)
8.a Free rotating group:
 O7(H7A,H7B)
8.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C52(H52), C28(H28), C7(H7), C26(H26), C55(H55), C22(H22),
 C25(H25), C29(H29), C10(H10), C21(H21), C37(H37), C51(H51), C27(H27), C30(H30),
  C18(H18), C56(H56), C31(H31), C12(H12), C32(H32), C11(H11), C20(H20),
 C16(H16), C17(H17), C15(H15), C19(H19), C38(H38), C35(H35), C40(H40), C39(H39),
  C36(H36), C48(H48), C47(H47), C46(H46), C45(H45), C42(H42), C41(H41),
 C50(H50), C49(H49)
8.c Fitted hexagon refined as free rotating group:
 C43(C42,C41,N9,C50,C49)
;
_atom_sites_solution_hydrogens   mixed
_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
W1 W 0.60616(2) 0.63925(2) 1.10277(3) 0.02358(9) Uani 1 1 d . . . . .
W2 W 0.03342(2) 0.63766(2) 0.07374(4) 0.03094(10) Uani 1 1 d . . . . .
N5 N 0.4968(3) 0.65466(14) 0.9070(7) 0.0239(10) Uani 1 1 d . . . . .
O2 O 0.5081(3) 0.59039(15) 1.3457(6) 0.0361(11) Uani 1 1 d . . . . .
O7 O 0.3353(4) 0.57849(16) 1.0901(7) 0.0407(12) Uani 1 1 d G . . . .
H7A H 0.338948 0.571351 0.982617 0.061 Uiso 1 1 d G U . . .
H7B H 0.291933 0.567145 1.120322 0.061 Uiso 1 1 d G U . . .
N2 N 0.9632(3) 0.82044(15) 0.7308(7) 0.0254(10) Uani 1 1 d . . . . .
N1 N 0.6828(3) 0.68041(14) 0.9581(6) 0.0223(10) Uani 1 1 d . . . . .
N6 N 0.1428(3) 0.64865(14) 0.2781(7) 0.0229(10) Uani 1 1 d . . . . .
N4 N 0.6391(4) 0.45497(17) 0.2408(8) 0.0346(13) Uani 1 1 d . . . . .
N3 N 0.6169(3) 0.59505(15) 0.8908(7) 0.0282(11) Uani 1 1 d . . . . .
O5 O 0.1243(4) 0.5832(2) -0.1564(8) 0.063(2) Uani 1 1 d . . . . .
C8 C 0.9266(4) 0.75586(17) 0.7582(8) 0.0240(11) Uani 1 1 d . . . . .
H8 H 0.940851 0.730565 0.743456 0.029 Uiso 1 1 calc R U . . .
N7 N -0.0067(4) 0.59222(18) 0.2587(9) 0.0381(14) Uani 1 1 d . . . . .
C24 C 0.2844(4) 0.65522(17) 0.5259(8) 0.0231(11) Uani 1 1 d . . . . .
C9 C 0.8186(4) 0.69927(17) 0.8945(8) 0.0249(12) Uani 1 1 d . . . . .
H9 H 0.873871 0.692262 0.882907 0.030 Uiso 1 1 calc R U . . .
C53 C 0.7934(3) 0.73583(16) 0.8640(7) 0.0193(10) Uani 1 1 d . . . . .
C52 C 0.7103(4) 0.74364(17) 0.8768(9) 0.0279(12) Uani 1 1 d . . . . .
H52 H 0.689483 0.768029 0.855010 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6258(4) 0.53803(17) 0.6379(9) 0.0270(12) Uani 1 1 d . . . . .
C2 C 0.5436(4) 0.60749(18) 1.2471(9) 0.0281(12) Uani 1 1 d . . . . .
C28 C 0.2895(4) 0.64000(17) 0.3586(8) 0.0240(11) Uani 1 1 d . . . . .
H28 H 0.340852 0.631597 0.325404 0.029 Uiso 1 1 calc R U . . .
C7 C 0.9794(4) 0.78403(19) 0.7140(8) 0.0270(13) Uani 1 1 d . . . . .
H7 H 1.029375 0.777135 0.669534 0.032 Uiso 1 1 calc R U . . .
C54 C 0.8525(4) 0.76505(17) 0.8245(7) 0.0209(11) Uani 1 1 d . . . . .
C26 C 0.1396(4) 0.66402(18) 0.4386(8) 0.0276(13) Uani 1 1 d . . . . .
H26 H 0.088001 0.673032 0.467407 0.033 Uiso 1 1 calc R U . . .
O6 O -0.1157(5) 0.6172(3) -0.1963(13) 0.106(4) Uani 1 1 d . . . . .
C55 C 0.8378(4) 0.80258(18) 0.8517(8) 0.0284(13) Uani 1 1 d . . . . .
H55 H 0.790345 0.810180 0.904147 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3576(4) 0.65682(16) 0.6578(8) 0.0208(11) Uani 1 1 d . . . . .
C22 C 0.3501(4) 0.6531(2) 0.8364(8) 0.0286(13) Uani 1 1 d . . . . .
H22 H 0.297130 0.651139 0.876694 0.034 Uiso 1 1 calc R U . . .
O1 O 0.7614(4) 0.6087(3) 1.3291(11) 0.082(3) Uani 1 1 d . . . . .
O3 O 0.5806(6) 0.6939(3) 1.4029(10) 0.095(4) Uani 1 1 d . . . . .
C25 C 0.2072(4) 0.66738(18) 0.5634(8) 0.0258(12) Uani 1 1 d . . . . .
H25 H 0.200767 0.677995 0.674768 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4361(4) 0.66046(19) 0.6084(8) 0.0271(12) Uani 1 1 d . . . . .
H29 H 0.444070 0.663715 0.488253 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7624(4) 0.67303(17) 0.9419(8) 0.0256(12) Uani 1 1 d . . . . .
H10 H 0.781418 0.648385 0.964287 0.031 Uiso 1 1 calc R U . . .
O4 O 0.0743(6) 0.6966(3) -0.1978(10) 0.095(4) Uani 1 1 d . . . . .
C21 C 0.4198(4) 0.6524(2) 0.9542(8) 0.0288(13) Uani 1 1 d . . . . .
H21 H 0.413280 0.650148 1.075597 0.035 Uiso 1 1 calc R U . . .
C33 C -0.0796(5) 0.5377(2) 0.4557(12) 0.045(2) Uani 1 1 d . . . . .
C37 C -0.1848(5) 0.4513(2) 0.5913(12) 0.0427(17) Uani 1 1 d . . . . .
H37 H -0.202440 0.428243 0.539666 0.051 Uiso 1 1 calc R U . . .
C51 C 0.6579(4) 0.71510(17) 0.9221(9) 0.0259(12) Uani 1 1 d . . . . .
H51 H 0.601446 0.720827 0.927365 0.031 Uiso 1 1 calc R U . . .
C27 C 0.2182(4) 0.63741(17) 0.2419(7) 0.0215(11) Uani 1 1 d . . . . .
H27 H 0.222861 0.627038 0.129257 0.026 Uiso 1 1 calc R U . . .
C30 C 0.5034(4) 0.65934(19) 0.7356(8) 0.0264(12) Uani 1 1 d . . . . .
H30 H 0.556933 0.662039 0.698970 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6288(4) 0.50921(17) 0.5021(9) 0.0277(13) Uani 1 1 d . . . . .
C18 C 0.6112(4) 0.47205(18) 0.5341(9) 0.0289(13) Uani 1 1 d . . . . .
H18 H 0.595661 0.464342 0.644625 0.035 Uiso 1 1 calc R U . . .
N8 N -0.1980(5) 0.4570(2) 0.7565(11) 0.0528(18) Uani 1 1 d . . . . .
C56 C 0.8932(4) 0.82884(19) 0.8015(8) 0.0295(13) Uani 1 1 d . . . . .
H56 H 0.880924 0.854314 0.817994 0.035 Uiso 1 1 calc R U . . .
C31 C -0.0052(5) 0.59356(19) 0.4308(10) 0.0381(16) Uani 1 1 d . . . . .
H31 H 0.021117 0.614329 0.488965 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6743(5) 0.56988(19) 0.6400(10) 0.0359(15) Uani 1 1 d . . . . .
H12 H 0.712222 0.572916 0.555124 0.043 Uiso 1 1 calc R U . . .
C32 C -0.0385(5) 0.5676(2) 0.5330(11) 0.0415(17) Uani 1 1 d . . . . .
H32 H -0.033004 0.570253 0.657171 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6676(5) 0.59691(19) 0.7642(10) 0.0367(16) Uani 1 1 d . . . . .
H11 H 0.701145 0.618384 0.760215 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0919(4) 0.6031(3) -0.0648(10) 0.0421(19) Uani 1 1 d . . . . .
C20 C 0.5700(4) 0.56433(19) 0.8901(9) 0.0306(13) Uani 1 1 d . . . . .
H20 H 0.532830 0.562164 0.976998 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6549(5) 0.4908(2) 0.2117(10) 0.0353(15) Uani 1 1 d . . . . .
H16 H 0.669492 0.497562 0.099098 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6170(5) 0.44662(19) 0.3989(10) 0.0336(14) Uani 1 1 d . . . . .
H17 H 0.604237 0.421426 0.420927 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6511(5) 0.51868(18) 0.3358(10) 0.0329(14) Uani 1 1 d . . . . .
H15 H 0.663382 0.543678 0.308689 0.039 Uiso 1 1 calc R U . . .
C19 C 0.5728(4) 0.53559(19) 0.7701(9) 0.0305(13) Uani 1 1 d . . . . .
H19 H 0.538909 0.514327 0.777518 0.037 Uiso 1 1 calc R U . . .
C1 C 0.7026(5) 0.6206(3) 1.2457(11) 0.050(2) Uani 1 1 d . . . . .
C4 C 0.0605(6) 0.6751(3) -0.0910(11) 0.058(3) Uani 1 1 d . . . . .
C6 C -0.0599(6) 0.6258(3) -0.0931(13) 0.066(3) Uani 1 1 d . . . . .
C3 C 0.5908(6) 0.6747(2) 1.2868(10) 0.048(2) Uani 1 1 d . . . . .
C34 C -0.1209(5) 0.5101(3) 0.5587(12) 0.048(2) Uani 1 1 d . . . . .
C38 C -0.1477(5) 0.4760(2) 0.4888(11) 0.0387(16) Uani 1 1 d . . . . .
H38 H -0.140291 0.469945 0.370787 0.046 Uiso 1 1 calc R U . . .
C35 C -0.1419(6) 0.5192(3) 0.7231(15) 0.060(3) Uani 1 1 d . . . . .
H35 H -0.131790 0.543361 0.770211 0.071 Uiso 1 1 calc R U . . .
C40 C -0.0376(9) 0.5605(4) 0.1883(14) 0.083(5) Uani 1 1 d . . . . .
H40 H -0.033736 0.556255 0.066903 0.100 Uiso 1 1 calc R U . . .
C39 C -0.0744(11) 0.5336(4) 0.2807(16) 0.105(6) Uani 1 1 d . . . . .
H39 H -0.096363 0.511983 0.221855 0.125 Uiso 1 1 calc R U . . .
C36 C -0.1788(7) 0.4916(4) 0.8195(15) 0.067(3) Uani 1 1 d . . . . .
H36 H -0.190964 0.497538 0.934898 0.080 Uiso 1 1 calc R U . . .
C48 C 0.276(2) 0.7513(6) 1.206(5) 0.107(9) Uani 0.35 1 d D U P A -1
H48 H 0.223341 0.755674 1.143101 0.129 Uiso 0.35 1 calc R U P A -1
C47 C 0.277(2) 0.7486(8) 1.381(5) 0.121(12) Uani 0.35 1 d D U P A -1
H47 H 0.227999 0.747771 1.437789 0.145 Uiso 0.35 1 calc R U P A -1
N10 N 0.355(2) 0.7471(9) 1.473(4) 0.108(10) Uani 0.35 1 d D U P A -1
C46 C 0.4241(19) 0.7428(8) 1.385(4) 0.088(9) Uani 0.35 1 d D U P A -1
H46 H 0.476953 0.740500 1.448805 0.106 Uiso 0.35 1 calc R U P A -1
C45 C 0.4160(17) 0.7418(9) 1.200(4) 0.092(9) Uani 0.35 1 d D U P A -1
H45 H 0.462478 0.736558 1.139255 0.111 Uiso 0.35 1 calc R U P A -1
C44 C 0.3389(18) 0.7485(8) 1.106(3) 0.087(8) Uani 0.35 1 d D U P A -1
C43 C 0.3142(17) 0.7500(6) 0.911(3) 0.084(8) Uani 0.35 1 d DG U P A -1
C42 C 0.3806(13) 0.7534(7) 0.812(4) 0.118(11) Uani 0.35 1 d DG U P A -1
H42 H 0.435215 0.750775 0.867325 0.142 Uiso 0.35 1 calc R U P A -1
C41 C 0.3670(15) 0.7608(8) 0.633(4) 0.132(14) Uani 0.35 1 d DG U P A -1
H41 H 0.412374 0.763193 0.566116 0.158 Uiso 0.35 1 calc R U P A -1
N9 N 0.2870(18) 0.7647(6) 0.553(3) 0.099(9) Uani 0.35 1 d DG U P A -1
C50 C 0.2206(13) 0.7613(6) 0.652(3) 0.070(7) Uani 0.35 1 d DG U P A -1
H50 H 0.165978 0.763936 0.596793 0.084 Uiso 0.35 1 calc R U P A -1
C49 C 0.2342(14) 0.7539(7) 0.831(3) 0.092(10) Uani 0.35 1 d DG U P A -1
H49 H 0.188817 0.751518 0.898003 0.110 Uiso 0.35 1 calc R U P A -1


_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
W1 N5 2.275(5) . ?
W1 N1 2.298(5) . ?
W1 N3 2.293(6) . ?
W1 C2 1.952(6) . ?
W1 C1 1.940(8) . ?
W1 C3 1.936(8) . ?
W2 N2 2.308(5) 4_475 ?
W2 N6 2.281(5) . ?
W2 N7 2.304(7) . ?
W2 C5 1.948(7) . ?
W2 C4 1.931(11) . ?
W2 C6 1.929(8) . ?
N5 C21 1.346(9) . ?
N5 C30 1.339(8) . ?
O2 C2 1.173(8) . ?
O7 H7A 0.8697 . ?
O7 H7B 0.8697 . ?
N2 C7 1.346(9) . ?
N2 C56 1.350(9) . ?
N1 C10 1.344(8) . ?
N1 C51 1.333(8) . ?
N6 C26 1.354(8) . ?
N6 C27 1.351(8) . ?
N4 C16 1.339(9) . ?
N4 C17 1.333(10) . ?
N3 C11 1.341(9) . ?
N3 C20 1.344(8) . ?
O5 C5 1.170(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.396(9) . ?
C8 C54 1.399(8) . ?
N7 C31 1.316(10) . ?
N7 C40 1.340(11) . ?
C24 C28 1.404(9) . ?
C24 C23 1.482(8) . ?
C24 C25 1.393(9) . ?
C9 H9 0.9500 . ?
C9 C53 1.392(8) . ?
C9 C10 1.392(8) . ?
C53 C52 1.399(8) . ?
C53 C54 1.480(7) . ?
C52 H52 0.9500 . ?
C52 C51 1.403(8) . ?
C13 C14 1.474(9) . ?
C13 C12 1.393(9) . ?
C13 C19 1.401(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.394(8) . ?
C7 H7 0.9500 . ?
C54 C55 1.392(9) . ?
C26 H26 0.9500 . ?
C26 C25 1.386(9) . ?
O6 C6 1.183(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.389(9) . ?
C23 C22 1.393(9) . ?
C23 C29 1.379(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.376(9) . ?
O1 C1 1.175(10) . ?
O3 C3 1.153(10) . ?
C25 H25 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.390(9) . ?
C10 H10 0.9500 . ?
O4 C4 1.165(13) . ?
C21 H21 0.9500 . ?
C33 C32 1.370(10) . ?
C33 C34 1.474(13) . ?
C33 C39 1.360(14) . ?
C37 H37 0.9500 . ?
C37 N8 1.321(12) . ?
C37 C38 1.371(12) . ?
C51 H51 0.9500 . ?
C27 H27 0.9500 . ?
C30 H30 0.9500 . ?
C14 C18 1.396(9) . ?
C14 C15 1.403(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(10) . ?
N8 C36 1.362(14) . ?
C56 H56 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.368(12) . ?
C12 H12 0.9500 . ?
C12 C11 1.373(10) . ?
C32 H32 0.9500 . ?
C11 H11 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.388(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(10) . ?
C17 H17 0.9500 . ?
C15 H15 0.9500 . ?
C19 H19 0.9500 . ?
C34 C38 1.390(11) . ?
C34 C35 1.379(13) . ?
C38 H38 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.409(16) . ?
C40 H40 0.9500 . ?
C40 C39 1.374(16) . ?
C39 H39 0.9500 . ?
C36 H36 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.345(19) . ?
C48 C44 1.346(19) . ?
C47 H47 0.9500 . ?
C47 N10 1.39(3) . ?
N10 C46 1.388(18) . ?
C46 H46 0.9500 . ?
C46 C45 1.406(18) . ?
C45 H45 0.9500 . ?
C45 C44 1.402(18) . ?
C44 C43 1.51(2) . ?
C43 C42 1.3900 . ?
C43 C49 1.3900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 N9 1.3900 . ?
N9 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C49 1.3900 . ?
C49 H49 0.9500 . ?

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
N5 W1 N1 87.38(18) . . ?
N5 W1 N3 79.42(19) . . ?
N3 W1 N1 91.18(19) . . ?
C2 W1 N5 95.4(2) . . ?
C2 W1 N1 174.1(2) . . ?
C2 W1 N3 94.4(2) . . ?
C1 W1 N5 171.8(4) . . ?
C1 W1 N1 92.5(3) . . ?
C1 W1 N3 92.3(4) . . ?
C1 W1 C2 85.4(3) . . ?
C3 W1 N5 99.5(4) . . ?
C3 W1 N1 92.6(2) . . ?
C3 W1 N3 176.0(2) . . ?
C3 W1 C2 81.9(3) . . ?
C3 W1 C1 88.7(5) . . ?
N6 W2 N2 85.68(18) . 4_475 ?
N6 W2 N7 87.4(2) . . ?
N7 W2 N2 87.4(2) . 4_475 ?
C5 W2 N2 178.4(3) . 4_475 ?
C5 W2 N6 95.2(2) . . ?
C5 W2 N7 93.9(3) . . ?
C4 W2 N2 92.5(3) . 4_475 ?
C4 W2 N6 96.3(3) . . ?
C4 W2 N7 176.3(4) . . ?
C4 W2 C5 86.1(4) . . ?
C6 W2 N2 95.1(3) . 4_475 ?
C6 W2 N6 176.9(4) . . ?
C6 W2 N7 89.7(5) . . ?
C6 W2 C5 84.1(3) . . ?
C6 W2 C4 86.6(5) . . ?
C21 N5 W1 119.9(4) . . ?
C30 N5 W1 122.5(4) . . ?
C30 N5 C21 116.4(6) . . ?
H7A O7 H7B 104.6 . . ?
C7 N2 W2 118.3(4) . 4_676 ?
C7 N2 C56 116.1(5) . . ?
C56 N2 W2 123.4(4) . 4_676 ?
C10 N1 W1 119.8(4) . . ?
C51 N1 W1 122.3(4) . . ?
C51 N1 C10 116.3(5) . . ?
C26 N6 W2 126.2(4) . . ?
C27 N6 W2 118.1(4) . . ?
C27 N6 C26 115.6(5) . . ?
C17 N4 C16 116.3(6) . . ?
C11 N3 W1 125.2(4) . . ?
C11 N3 C20 115.6(6) . . ?
C20 N3 W1 119.2(5) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C54 119.7(6) . . ?
C54 C8 H8 120.2 . . ?
C31 N7 W2 127.8(5) . . ?
C31 N7 C40 113.6(8) . . ?
C40 N7 W2 118.6(6) . . ?
C28 C24 C23 121.0(5) . . ?
C25 C24 C28 117.0(6) . . ?
C25 C24 C23 122.0(5) . . ?
C53 C9 H9 120.2 . . ?
C53 C9 C10 119.7(6) . . ?
C10 C9 H9 120.2 . . ?
C9 C53 C52 116.7(5) . . ?
C9 C53 C54 121.3(5) . . ?
C52 C53 C54 122.0(5) . . ?
C53 C52 H52 120.3 . . ?
C53 C52 C51 119.3(6) . . ?
C51 C52 H52 120.3 . . ?
C12 C13 C14 121.8(6) . . ?
C12 C13 C19 115.9(6) . . ?
C19 C13 C14 122.3(6) . . ?
O2 C2 W1 174.2(6) . . ?
C24 C28 H28 120.5 . . ?
C27 C28 C24 119.0(6) . . ?
C27 C28 H28 120.5 . . ?
N2 C7 C8 123.6(6) . . ?
N2 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C8 C54 C53 120.8(5) . . ?
C55 C54 C8 116.9(5) . . ?
C55 C54 C53 122.2(5) . . ?
N6 C26 H26 118.1 . . ?
N6 C26 C25 123.9(6) . . ?
C25 C26 H26 118.1 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.5(6) . . ?
C56 C55 H55 120.3 . . ?
C22 C23 C24 121.1(5) . . ?
C29 C23 C24 121.5(5) . . ?
C29 C23 C22 117.4(6) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.5(6) . . ?
C21 C22 H22 120.3 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25 119.9 . . ?
C23 C29 H29 120.2 . . ?
C23 C29 C30 119.6(6) . . ?
C30 C29 H29 120.2 . . ?
N1 C10 C9 124.0(6) . . ?
N1 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N5 C21 C22 123.7(6) . . ?
N5 C21 H21 118.2 . . ?
C22 C21 H21 118.2 . . ?
C32 C33 C34 122.0(8) . . ?
C39 C33 C32 115.6(9) . . ?
C39 C33 C34 122.2(8) . . ?
N8 C37 H37 117.5 . . ?
N8 C37 C38 124.9(8) . . ?
C38 C37 H37 117.5 . . ?
N1 C51 C52 123.9(6) . . ?
N1 C51 H51 118.1 . . ?
C52 C51 H51 118.1 . . ?
N6 C27 C28 124.4(5) . . ?
N6 C27 H27 117.8 . . ?
C28 C27 H27 117.8 . . ?
N5 C30 C29 123.4(6) . . ?
N5 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C18 C14 C13 121.9(6) . . ?
C18 C14 C15 118.1(6) . . ?
C15 C14 C13 120.0(6) . . ?
C14 C18 H18 121.0 . . ?
C17 C18 C14 117.9(6) . . ?
C17 C18 H18 121.0 . . ?
C37 N8 C36 115.3(9) . . ?
N2 C56 C55 124.1(6) . . ?
N2 C56 H56 117.9 . . ?
C55 C56 H56 117.9 . . ?
N7 C31 H31 117.2 . . ?
N7 C31 C32 125.5(7) . . ?
C32 C31 H31 117.2 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.3(7) . . ?
C11 C12 H12 119.8 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.7(8) . . ?
C31 C32 H32 120.1 . . ?
N3 C11 C12 124.4(6) . . ?
N3 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
O5 C5 W2 176.1(7) . . ?
N3 C20 H20 118.0 . . ?
N3 C20 C19 123.9(6) . . ?
C19 C20 H20 118.0 . . ?
N4 C16 H16 118.0 . . ?
N4 C16 C15 124.0(7) . . ?
C15 C16 H16 118.0 . . ?
N4 C17 C18 124.9(6) . . ?
N4 C17 H17 117.5 . . ?
C18 C17 H17 117.5 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.7(6) . . ?
C16 C15 H15 120.7 . . ?
C13 C19 H19 120.1 . . ?
C20 C19 C13 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
O1 C1 W1 178.4(11) . . ?
O4 C4 W2 176.2(11) . . ?
O6 C6 W2 177.3(8) . . ?
O3 C3 W1 175.8(8) . . ?
C38 C34 C33 122.1(8) . . ?
C35 C34 C33 120.0(8) . . ?
C35 C34 C38 117.5(9) . . ?
C37 C38 C34 119.6(8) . . ?
C37 C38 H38 120.2 . . ?
C34 C38 H38 120.2 . . ?
C34 C35 H35 120.9 . . ?
C34 C35 C36 118.2(10) . . ?
C36 C35 H35 120.9 . . ?
N7 C40 H40 118.0 . . ?
N7 C40 C39 124.1(9) . . ?
C39 C40 H40 118.0 . . ?
C33 C39 C40 120.5(9) . . ?
C33 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
N8 C36 C35 123.7(10) . . ?
N8 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C47 C48 H48 115.5 . . ?
C47 C48 C44 129(3) . . ?
C44 C48 H48 115.5 . . ?
C48 C47 H47 122.4 . . ?
C48 C47 N10 115(2) . . ?
N10 C47 H47 122.4 . . ?
C47 N10 C46 120(2) . . ?
N10 C46 H46 120.1 . . ?
N10 C46 C45 120(2) . . ?
C45 C46 H46 120.1 . . ?
C46 C45 H45 120.2 . . ?
C44 C45 C46 120(2) . . ?
C44 C45 H45 120.2 . . ?
C48 C44 C45 115(2) . . ?
C48 C44 C43 115(2) . . ?
C45 C44 C43 130(2) . . ?
C42 C43 C44 113.5(19) . . ?
C42 C43 C49 120.0 . . ?
C49 C43 C44 125.7(19) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 N9 120.0 . . ?
N9 C41 H41 120.0 . . ?
C50 N9 C41 120.0 . . ?
N9 C50 H50 120.0 . . ?
C49 C50 N9 120.0 . . ?
C49 C50 H50 120.0 . . ?
C43 C49 H49 120.0 . . ?
C50 C49 C43 120.0 . . ?
C50 C49 H49 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 N5 C21 C22 -165.2(5) . . . . ?
W1 N5 C30 C29 165.0(5) . . . . ?
W1 N1 C10 C9 -164.5(5) . . . . ?
W1 N1 C51 C52 162.8(5) . . . . ?
W1 N3 C11 C12 178.8(6) . . . . ?
W1 N3 C20 C19 -178.7(5) . . . . ?
W2 N2 C7 C8 -160.8(5) 4_676 . . . ?
W2 N2 C56 C55 160.9(5) 4_676 . . . ?
W2 N6 C26 C25 174.6(5) . . . . ?
W2 N6 C27 C28 -175.5(5) . . . . ?
W2 N7 C31 C32 172.0(6) . . . . ?
W2 N7 C40 C39 -170.3(15) . . . . ?
N6 C26 C25 C24 1.2(11) . . . . ?
N4 C16 C15 C14 -0.6(12) . . . . ?
N3 C20 C19 C13 -1.2(11) . . . . ?
C8 C54 C55 C56 4.4(9) . . . . ?
N7 C31 C32 C33 -2.2(13) . . . . ?
N7 C40 C39 C33 -2(3) . . . . ?
C24 C28 C27 N6 0.0(10) . . . . ?
C24 C23 C22 C21 175.9(6) . . . . ?
C24 C23 C29 C30 -175.7(6) . . . . ?
C9 C53 C52 C51 1.3(9) . . . . ?
C9 C53 C54 C8 21.9(8) . . . . ?
C9 C53 C54 C55 -157.7(6) . . . . ?
C53 C9 C10 N1 1.3(10) . . . . ?
C53 C52 C51 N1 1.4(10) . . . . ?
C53 C54 C55 C56 -175.9(6) . . . . ?
C52 C53 C54 C8 -159.6(6) . . . . ?
C52 C53 C54 C55 20.7(9) . . . . ?
C13 C14 C18 C17 -178.9(6) . . . . ?
C13 C14 C15 C16 178.8(7) . . . . ?
C13 C12 C11 N3 0.9(13) . . . . ?
C28 C24 C23 C22 -146.6(6) . . . . ?
C28 C24 C23 C29 30.6(9) . . . . ?
C28 C24 C25 C26 0.3(10) . . . . ?
C7 N2 C56 C55 -1.7(10) . . . . ?
C7 C8 C54 C53 176.9(5) . . . . ?
C7 C8 C54 C55 -3.4(9) . . . . ?
C54 C8 C7 N2 -0.2(9) . . . . ?
C54 C53 C52 C51 -177.3(5) . . . . ?
C54 C55 C56 N2 -2.0(10) . . . . ?
C26 N6 C27 C28 1.5(9) . . . . ?
C23 C24 C28 C27 176.9(6) . . . . ?
C23 C24 C25 C26 -177.4(6) . . . . ?
C23 C22 C21 N5 -0.7(11) . . . . ?
C23 C29 C30 N5 0.3(10) . . . . ?
C22 C23 C29 C30 1.7(9) . . . . ?
C25 C24 C28 C27 -0.9(9) . . . . ?
C25 C24 C23 C22 31.1(9) . . . . ?
C25 C24 C23 C29 -151.7(6) . . . . ?
C29 C23 C22 C21 -1.5(10) . . . . ?
C10 N1 C51 C52 -2.7(9) . . . . ?
C10 C9 C53 C52 -2.5(9) . . . . ?
C10 C9 C53 C54 176.0(5) . . . . ?
C21 N5 C30 C29 -2.5(10) . . . . ?
C33 C34 C38 C37 179.2(8) . . . . ?
C33 C34 C35 C36 -177.9(10) . . . . ?
C37 N8 C36 C35 -4.5(16) . . . . ?
C51 N1 C10 C9 1.4(9) . . . . ?
C27 N6 C26 C25 -2.1(10) . . . . ?
C30 N5 C21 C22 2.7(10) . . . . ?
C14 C13 C12 C11 177.4(7) . . . . ?
C14 C13 C19 C20 -177.2(6) . . . . ?
C14 C18 C17 N4 0.8(12) . . . . ?
C18 C14 C15 C16 -0.2(11) . . . . ?
N8 C37 C38 C34 0.0(13) . . . . ?
C56 N2 C7 C8 2.7(9) . . . . ?
C31 N7 C40 C39 8(2) . . . . ?
C12 C13 C14 C18 151.9(7) . . . . ?
C12 C13 C14 C15 -27.1(10) . . . . ?
C12 C13 C19 C20 1.3(10) . . . . ?
C32 C33 C34 C38 -166.3(9) . . . . ?
C32 C33 C34 C35 20.5(15) . . . . ?
C32 C33 C39 C40 -7(2) . . . . ?
C11 N3 C20 C19 0.8(10) . . . . ?
C20 N3 C11 C12 -0.6(12) . . . . ?
C16 N4 C17 C18 -1.5(12) . . . . ?
C17 N4 C16 C15 1.5(12) . . . . ?
C15 C14 C18 C17 0.1(10) . . . . ?
C19 C13 C14 C18 -29.6(10) . . . . ?
C19 C13 C14 C15 151.4(7) . . . . ?
C19 C13 C12 C11 -1.2(11) . . . . ?
C34 C33 C32 C31 -176.2(8) . . . . ?
C34 C33 C39 C40 178.0(14) . . . . ?
C34 C35 C36 N8 -2.8(18) . . . . ?
C38 C37 N8 C36 5.9(14) . . . . ?
C38 C34 C35 C36 8.6(16) . . . . ?
C35 C34 C38 C37 -7.5(14) . . . . ?
C40 N7 C31 C32 -6.3(14) . . . . ?
C39 C33 C32 C31 8.7(16) . . . . ?
C39 C33 C34 C38 8.5(18) . . . . ?
C39 C33 C34 C35 -164.7(14) . . . . ?
C48 C47 N10 C46 -10(3) . . . . ?
C48 C44 C43 C42 169.7(19) . . . . ?
C48 C44 C43 C49 0(3) . . . . ?
C47 C48 C44 C45 0(3) . . . . ?
C47 C48 C44 C43 175.4(12) . . . . ?
C47 N10 C46 C45 3(4) . . . . ?
N10 C46 C45 C44 6(4) . . . . ?
C46 C45 C44 C48 -8(4) . . . . ?
C46 C45 C44 C43 178(3) . . . . ?
C45 C44 C43 C42 -16(4) . . . . ?
C45 C44 C43 C49 174(2) . . . . ?
C44 C48 C47 N10 8(2) . . . . ?
C44 C43 C42 C41 -170.2(19) . . . . ?
C44 C43 C49 C50 169(2) . . . . ?
C43 C42 C41 N9 0.0 . . . . ?
C42 C43 C49 C50 0.0 . . . . ?
C42 C41 N9 C50 0.0 . . . . ?
C41 N9 C50 C49 0.0 . . . . ?
N9 C50 C49 C43 0.0 . . . . ?
C49 C43 C42 C41 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.948
_oxdiff_exptl_absorpt_empirical_full_min 0.687
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6055(7) 34235 18482 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3945(7) 34244 18482 nmt 0.9944 0.0287 -0.0595 -0.1387 0.9982 0.0303 0.0134
-0.0023 1.0020

_twin_special_details            
;
Component 2 rotated by 3.9924° 
around [-0.07 -0.90 -0.43] (reciprocal) or [-0.08 -0.09 -0.99] (direct)
;
####################################################################### 
# 
# 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_mco90b_mobipy
_audit_block_doi                 10.5517/ccdc.csd.cc2dzjnl
_database_code_depnum_ccdc_archive 'CCDC 2233880'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-xp3qq 2023
loop_
_audit_author_name
_audit_author_address
'Carl Emil Andersen'
;Technical University of Denmark
Denmark
;
_audit_update_record             
;
2023-01-02 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_audit_creation_date             2022-12-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C18 H12 Mo N3 O3, 0.175[C10H8N2], 0.087[C10H8N2], 0.175[C10H8N2]'
_chemical_formula_sum            'C21.88 H15.10 Mo N3.78 O3'
_chemical_formula_weight         474.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H12MoN3O3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.49470(12)
_cell_length_b                   16.6511(4)
_cell_length_c                   32.5041(6)
_cell_angle_alpha                93.2185(16)
_cell_angle_beta                 90.5015(13)
_cell_angle_gamma                92.2033(15)
_cell_volume                     4046.71(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22790
_cell_measurement_temperature    120.00(11)
_cell_measurement_theta_max      76.3820
_cell_measurement_theta_min      3.7230
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.180
_exptl_absorpt_coefficient_mu    5.563
_exptl_absorpt_correction_T_max  0.71448
_exptl_absorpt_correction_T_min  0.69635
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1910
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 19 0.0229
0 5 -19 0.0229
0 9 10 0.0115
5 -1 -1 0.2890
-1 0 0 0.0689
0 -9 13 0.0213
0 -7 -15 0.0213
0 -10 -6 0.0175
0 -1 -21 0.0164

_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.044
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0609 -4.7473 19.4448 0.9029 -0.4298 -0.0089
-0.0609 4.7473 -19.4448 -0.9029 0.4298 0.0089
0.1026 9.1448 10.1569 0.5218 0.8530 -0.0090
4.8480 -1.1764 -1.0361 -0.0354 -0.0619 -0.9975
-1.0014 0.0032 -0.0039 -0.0041 -0.0095 0.2057
0.0301 -8.9610 12.7533 0.5670 -0.8236 -0.0090
-0.1031 -6.9262 -15.3725 -0.7599 -0.6500 0.0089
-0.0110 -10.1456 -6.0974 -0.3330 -0.9429 -0.0091
-0.0020 -1.0047 -20.9905 -1.0007 -0.1032 -0.0089

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            51074
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.808
_diffrn_reflns_theta_min         3.699
_diffrn_ambient_temperature      120.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6146
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -12.00   1.00   12.34    --  -40.81 136.00  32.00   56
  2  ω    -76.00 -51.00   1.00   12.34    --  -40.81 133.00-145.00   25
  3  ω     44.00  69.00   1.00   12.34    --   40.81-133.00 146.00   25
  4  ω     67.00  92.00   1.00   12.34    --   40.81-136.00 -31.00   25
  5  ω     55.00  80.00   1.00   49.35    --  112.00-133.00 146.00   25
  6  ω     56.00  81.00   1.00   49.35    --  112.00-136.00 -31.00   25
  7  ω    123.00 150.00   1.00   49.35    --  112.00 136.00  32.00   27
  8  ω     98.00 137.00   1.00   49.35    --  112.00 133.00-145.00   39
  9  ω   -121.00 -13.00   1.00   12.34    --  -40.81 -19.00 -60.00  108
 10  ω   -113.00 -18.00   1.00   12.34    --  -40.81 -38.00-150.00   95
 11  ω    -14.00  13.00   1.00   12.34    --   40.81 -77.00  90.00   27
 12  ω     40.00  97.00   1.00   12.34    --   40.81-125.00  30.00   57
 13  ω     10.00  76.00   1.00   12.34    --   40.81 -99.00-180.00   66
 14  ω    134.00 177.00   1.00   49.35    --  112.00  77.00 -60.00   43
 15  ω    105.00 136.00   1.00   49.35    --  112.00 111.00-180.00   31
 16  ω     83.00 123.00   1.00   49.35    --  112.00 -61.00 -90.00   40
 17  ω     61.00 128.00   1.00   49.35    --  112.00 178.00 -30.00   67
 18  ω     62.00 109.00   1.00   49.35    --  112.00-111.00-150.00   47
 19  ω     62.00 109.00   1.00   49.35    --  112.00-111.00 -90.00   47
 20  ω     36.00 109.00   1.00   49.35    --  112.00-111.00 150.00   73
 21  ω     83.00 109.00   1.00   49.35    --  112.00-111.00 -60.00   26
 22  ω     37.00 109.00   1.00   49.35    --  112.00-111.00  60.00   72
 23  ω     60.00 109.00   1.00   49.35    --  112.00-111.00  30.00   49
 24  ω    113.00 173.00   1.00   49.35    --  112.00 111.00  30.00   60
 25  ω     43.00 109.00   1.00   49.35    --  112.00-111.00-120.00   66
 26  ω     86.00 178.00   1.00   49.35    --  112.00  45.00  90.00   92
 27  ω     52.00  79.00   1.00   49.35    --  112.00 -95.00  90.00   27
 28  ω     36.00 109.00   1.00   49.35    --  112.00-111.00   0.00   73
 29  ω     40.00 109.00   1.00   49.35    --  112.00-111.00  90.00   69
 30  ω     56.00 109.00   1.00   49.35    --  112.00-111.00-180.00   53
 31  ω     38.00 109.00   1.00   49.35    --  112.00-111.00 -30.00   71
 32  ω     84.00 116.00   1.00   49.35    --  112.00  61.00-180.00   32
 33  ω    129.00 176.00   1.00   49.35    --  112.00  61.00-180.00   47
 34  ω     68.00 109.00   1.00   49.35    --  112.00-111.00 120.00   41
 35  ω     83.00 108.00   1.00   49.35    --  112.00-102.00 172.00   25
 36  ω     85.00 111.00   1.00   49.35    --  112.00  61.00 -30.00   26
 37  ω    134.00 178.00   1.00   49.35    --  112.00  61.00 -30.00   44
 38  ω     86.00 175.00   1.00   49.35    --  112.00  61.00   0.00   89
 39  ω     86.00 125.00   1.00   49.35    --  112.00 -45.00 120.00   39
 40  ω    112.00 139.00   1.00   49.35    --  112.00 111.00 -90.00   27
 41  ω    123.00 177.00   1.00   49.35    --  112.00  77.00 -90.00   54
 42  ω     84.00 143.00   1.00   49.35    --  112.00  30.00   0.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0038784000
_diffrn_orient_matrix_UB_12      0.0042923000
_diffrn_orient_matrix_UB_13      0.0474695000
_diffrn_orient_matrix_UB_21      0.0098027000
_diffrn_orient_matrix_UB_22      0.0926334000
_diffrn_orient_matrix_UB_23      0.0004831000
_diffrn_orient_matrix_UB_31      -0.2054476000
_diffrn_orient_matrix_UB_32      0.0008795000
_diffrn_orient_matrix_UB_33      0.0003993000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13901
_reflns_number_total             16778
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         16778
_refine_ls_number_restraints     1675
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.1161
_refine_ls_restrained_S_all      1.030
_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)+(0.1240P)²+66.1481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3021
_refine_ls_wR_factor_ref         0.3130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N1_1-C1_1 = N1_1-C5_1 = N2_1-C6_1 = N2_1-C10_1
 N1_2-C1_2 = N1_2-C5_2 = N2_2-C6_2 = N2_2-C10_2
 N1_3-C1_3 = N1_3-C5_3 = N2_3-C6_3 = N2_3-C10_3
 1.34 with sigma of 0.02
 C1_1-C2_1 = C2_1-C3_1 = C3_1-C4_1 = C4_1-C5_1 = C6_1-C7_1 = C7_1-C8_1 = C8_1-
 C9_1 = C9_1-C10_1
 C1_2-C2_2 = C2_2-C3_2 = C3_2-C4_2 = C4_2-C5_2 = C6_2-C7_2 = C7_2-C8_2 = C8_2-
 C9_2 = C9_2-C10_2
 C1_3-C2_3 = C2_3-C3_3 = C3_3-C4_3 = C4_3-C5_3 = C6_3-C7_3 = C7_3-C8_3 = C8_3-
 C9_3 = C9_3-C10_3
 1.38 with sigma of 0.02
 C3_1-C8_1
 C3_2-C8_2
 C3_3-C8_3
 1.45 with sigma of 0.02
 N1_1-C2_1 = N1_1-C4_1 = N2_1-C7_1 = N2_1-C9_1
 N1_2-C2_2 = N1_2-C4_2 = N2_2-C7_2 = N2_2-C9_2
 N1_3-C2_3 = N1_3-C4_3 = N2_3-C7_3 = N2_3-C9_3
 2.4 with sigma of 0.04
 C1_1-C3_1 = C1_1-C5_1 = C2_1-C4_1 = C6_1-C8_1 = C6_1-C10_1 = C7_1-C9_1
 C1_2-C3_2 = C1_2-C5_2 = C2_2-C4_2 = C6_2-C8_2 = C6_2-C10_2 = C7_2-C9_2
 C1_3-C3_3 = C1_3-C5_3 = C2_3-C4_3 = C6_3-C8_3 = C6_3-C10_3 = C7_3-C9_3
 2.4 with sigma of 0.04
 C2_1-C8_1 = C4_1-C8_1 = C3_1-C7_1 = C3_1-C9_1
 C2_2-C8_2 = C4_2-C8_2 = C3_2-C7_2 = C3_2-C9_2
 C2_3-C8_3 = C4_3-C8_3 = C3_3-C7_3 = C3_3-C9_3
 2.5 with sigma of 0.04
 N1BC-C5BC \\sim N1BC-C15B
 with sigma of 0.02
 C13B-C5BC \\sim C13B-C15B
 with sigma of 0.04
 C13B-C4BC \\sim C13B-C14B
 with sigma of 0.02
 C4BC-C5BC \\sim C14B-C15B
 with sigma of 0.02
 N1BC-C4BC \\sim N1BC-C14B
 with sigma of 0.04
3. Restrained planarity
 N1_1, C1_1, C2_1, C3_1, C4_1, C5_1
 N1_2, C1_2, C2_2, C3_2, C4_2, C5_2
 N1_3, C1_3, C2_3, C3_3, C4_3, C5_3
 with sigma of 0.1
 N2_1, C6_1, C7_1, C8_1, C9_1, C10_1
 N2_2, C6_2, C7_2, C8_2, C9_2, C10_2
 N2_3, C6_3, C7_3, C8_3, C9_3, C10_3
 with sigma of 0.1
 C2_1, C3_1, C4_1, C8_1
 C2_2, C3_2, C4_2, C8_2
 C2_3, C3_3, C4_3, C8_3
 with sigma of 0.1
 C7_1, C8_1, C9_1, C3_1
 C7_2, C8_2, C9_2, C3_2
 C7_3, C8_3, C9_3, C3_3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1_1 \\sim N2_1 \\sim C1_1 \\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim
C6_1 \\sim C7_1 \\sim C8_1 \\sim C9_1 \\sim C10_1 \\sim N1_2 \\sim N2_2 \\sim
C1_2 \\sim C2_2 \\sim C3_2 \\sim C4_2 \\sim C5_2 \\sim C6_2 \\sim C7_2 \\sim
C8_2 \\sim C9_2 \\sim C10_2 \\sim N1_3 \\sim N2_3 \\sim C1_3 \\sim C2_3 \\sim
C3_3 \\sim C4_3 \\sim C5_3 \\sim C6_3 \\sim C7_3 \\sim C8_3 \\sim C9_3 \\sim
C10_3: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
Uanis(N1_1) \\sim Ueq, Uanis(N2_1) \\sim Ueq, Uanis(C1_1) \\sim Ueq,
Uanis(C2_1) \\sim Ueq, Uanis(C3_1) \\sim Ueq, Uanis(C4_1) \\sim Ueq,
Uanis(C5_1) \\sim Ueq, Uanis(C6_1) \\sim Ueq, Uanis(C7_1) \\sim Ueq,
Uanis(C8_1) \\sim Ueq, Uanis(C9_1) \\sim Ueq, Uanis(C10_1) \\sim Ueq,
Uanis(N1_2) \\sim Ueq, Uanis(N2_2) \\sim Ueq, Uanis(C1_2) \\sim Ueq,
Uanis(C2_2) \\sim Ueq, Uanis(C3_2) \\sim Ueq, Uanis(C4_2) \\sim Ueq,
Uanis(C5_2) \\sim Ueq, Uanis(C6_2) \\sim Ueq, Uanis(C7_2) \\sim Ueq,
Uanis(C8_2) \\sim Ueq, Uanis(C9_2) \\sim Ueq, Uanis(C10_2) \\sim Ueq,
Uanis(N1_3) \\sim Ueq, Uanis(N2_3) \\sim Ueq, Uanis(C1_3) \\sim Ueq,
Uanis(C2_3) \\sim Ueq, Uanis(C3_3) \\sim Ueq, Uanis(C4_3) \\sim Ueq,
Uanis(C5_3) \\sim Ueq, Uanis(C6_3) \\sim Ueq, Uanis(C7_3) \\sim Ueq,
Uanis(C8_3) \\sim Ueq, Uanis(C9_3) \\sim Ueq, Uanis(C10_3) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C15B)=Sof(H15B)=Sof(C14B)=Sof(H14B)=1-FVAR(1)
 Sof(C4BC)=Sof(H4BC)=Sof(C5BC)=Sof(H5BC)=FVAR(1)
 Fixed Sof: N1(0.6) N2(0.6) C1(0.6) H1(0.6) C2(0.6) H2(0.6) C3(0.6) C4(0.6)
 H4(0.6) C5(0.6) H5(0.6) C6(0.6) H6(0.6) C7(0.6) H7(0.6) C8(0.6) C9(0.6)
 H9(0.6) C10(0.6) H10(0.6) N1(0.6) N2(0.6) C1(0.6) H1(0.6) C2(0.6) H2(0.6)
 C3(0.6) C4(0.6) H4(0.6) C5(0.6) H5(0.6) C6(0.6) H6(0.6) C7(0.6) H7(0.6)
 C8(0.6) C9(0.6) H9(0.6) C10(0.6) H10(0.6) N1(0.35) N2(0.35) C1(0.35) H1(0.35)
 C2(0.35) H2(0.35) C3(0.35) C4(0.35) H4(0.35) C5(0.35) H5(0.35) C6(0.35)
 H6(0.35) C7(0.35) H7(0.35) C8(0.35) C9(0.35) H9(0.35) C10(0.35) H10(0.35)
7.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C10A(H10A), C1AB(H1AB),
 C2AB(H2AB), C4AB(H4AB), C5AB(H5AB), C6AB(H6AB), C7AB(H7AB), C9AB(H9AB),
 C1AD(H1AD), C2AD(H2AD), C4AD(H4AD), C5AD(H5AD), C6AD(H6AD), C7AD(H7AD),
 C9AD(H9AD), C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), C10B(H10B), C1BC(H1BC),
 C2BC(H2BC), C4BC(H4BC), C5BC(H5BC), C6BC(H6BC), C7BC(H7BC), C9BC(H9BC),
 C1C(H1C), C2C(H2C), C4C(H4C), C5C(H5C), C10C(H10C), C1CD(H1CD), C2CD(H2CD),
 C4CD(H4CD), C5CD(H5CD), C6CD(H6CD), C7CD(H7CD), C9CD(H9CD), C1D(H1D), C2D(H2D),
  C4D(H4D), C5D(H5D), C15B(H15B), C14B(H14B), C1(H1), C2(H2), C4(H4), C5(H5),
 C6(H6), C7(H7), C9(H9), C10(H10), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6),
 C7(H7), C9(H9), C10(H10), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7),
 C9(H9), C10(H10)
;
_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
Mo1 Mo 1.22453(12) 0.76760(5) 0.87320(3) 0.0440(2) Uani 1 1 d . . . . .
Mo2 Mo 0.21018(12) 0.74681(6) 0.59934(3) 0.0456(2) Uani 1 1 d . . . . .
Mo3 Mo 1.27616(14) 0.25850(5) 0.61385(3) 0.0473(3) Uani 1 1 d . . . . .
Mo4 Mo 0.24726(12) 0.21407(6) 0.87936(3) 0.0471(2) Uani 1 1 d . . . . .
C11 C 0.6129(15) 0.3173(6) 0.9024(3) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.658046 0.265634 0.906242 0.052 Uiso 1 1 calc R U . . .
O1A O 1.4752(18) 0.6638(11) 0.8189(5) 0.139(8) Uani 1 1 d . . . . .
O2A O 1.5183(17) 0.7443(8) 0.9394(5) 0.110(5) Uani 1 1 d . . . . .
O3A O 1.473(2) 0.9107(9) 0.8502(4) 0.121(6) Uani 1 1 d . . . . .
N1A N 1.0713(12) 0.8495(5) 0.9199(2) 0.0373(16) Uani 1 1 d . . . . .
C1A C 1.0748(18) 0.8347(7) 0.9597(3) 0.050(3) Uani 1 1 d . . . . .
H1A H 1.098513 0.781440 0.966625 0.061 Uiso 1 1 calc R U . . .
C2A C 1.0469(19) 0.8900(7) 0.9913(3) 0.051(3) Uani 1 1 d . . . . .
H2A H 1.051677 0.874365 1.018910 0.062 Uiso 1 1 calc R U . . .
C3A C 1.0114(12) 0.9693(6) 0.9833(3) 0.0331(17) Uani 1 1 d . . . . .
C4A C 0.999(2) 0.9844(7) 0.9425(3) 0.057(3) Uani 1 1 d . . . . .
H4A H 0.967453 1.036260 0.934822 0.069 Uiso 1 1 calc R U . . .
C5A C 1.032(2) 0.9243(7) 0.9119(3) 0.058(3) Uani 1 1 d . . . . .
H5A H 1.026175 0.937730 0.883930 0.069 Uiso 1 1 calc R U . . .
C6A C 1.376(2) 0.7003(11) 0.8388(6) 0.086(5) Uani 1 1 d . . . . .
C7A C 1.4075(16) 0.7544(8) 0.9141(5) 0.062(3) Uani 1 1 d . . . . .
C8A C 1.376(2) 0.8594(10) 0.8588(4) 0.070(4) Uani 1 1 d . . . . .
C10A C 0.3428(17) 0.7913(7) 0.6928(3) 0.047(2) Uani 1 1 d . . . . .
H10A H 0.218014 0.793697 0.697312 0.057 Uiso 1 1 calc R U . . .
N1AB N 1.0140(15) 0.7817(7) 0.8228(3) 0.056(2) Uani 1 1 d . . . . .
N2AB N 0.3975(14) 0.7856(7) 0.6537(3) 0.055(2) Uani 1 1 d . . . . .
C1AB C 0.871(3) 0.8120(14) 0.8258(5) 0.097(7) Uani 1 1 d . . . . .
H1AB H 0.840729 0.833705 0.852351 0.116 Uiso 1 1 calc R U . . .
C2AB C 0.744(3) 0.8189(16) 0.7947(5) 0.104(7) Uani 1 1 d . . . . .
H2AB H 0.637350 0.845963 0.800931 0.125 Uiso 1 1 calc R U . . .
C3AB C 0.7682(19) 0.7885(10) 0.7565(4) 0.064(3) Uani 1 1 d . . . . .
C4AB C 0.929(2) 0.7373(13) 0.7530(5) 0.088(5) Uani 1 1 d . . . . .
H4AB H 0.950825 0.707033 0.727992 0.106 Uiso 1 1 calc R U . . .
C5AB C 1.047(2) 0.7343(14) 0.7864(5) 0.090(5) Uani 1 1 d . . . . .
H5AB H 1.146755 0.700944 0.784665 0.108 Uiso 1 1 calc R U . . .
C6AB C 0.5791(18) 0.7850(15) 0.6492(4) 0.095(7) Uani 1 1 d . . . . .
H6AB H 0.624964 0.782785 0.621990 0.114 Uiso 1 1 calc R U . . .
C7AB C 0.699(2) 0.7873(16) 0.6815(4) 0.105(8) Uani 1 1 d . . . . .
H7AB H 0.823287 0.785978 0.676226 0.126 Uiso 1 1 calc R U . . .
C8AB C 0.6382(19) 0.7916(9) 0.7219(4) 0.062(3) Uani 1 1 d . . . . .
C9AB C 0.4526(17) 0.7940(7) 0.7267(3) 0.049(2) Uani 1 1 d . . . . .
H9AB H 0.403211 0.797446 0.753576 0.059 Uiso 1 1 calc R U . . .
N1AD N 1.0357(13) 0.6618(5) 0.8881(3) 0.0464(19) Uani 1 1 d . . . . .
N2AD N 0.4348(12) 0.3229(5) 0.8966(3) 0.0426(18) Uani 1 1 d . . . . .
C1AD C 1.086(2) 0.5875(9) 0.8702(6) 0.085(5) Uani 1 1 d . . . . .
H1AD H 1.192368 0.582011 0.854732 0.102 Uiso 1 1 calc R U . . .
C2AD C 0.965(2) 0.5201(10) 0.8768(8) 0.103(7) Uani 1 1 d . . . . .
H2AD H 1.000013 0.467603 0.868061 0.124 Uiso 1 1 calc R U . . .
C3AD C 0.7986(16) 0.5283(6) 0.8954(4) 0.048(2) Uani 1 1 d . . . . .
C4AD C 0.757(2) 0.6026(8) 0.9054(6) 0.086(6) Uani 1 1 d . . . . .
H4AD H 0.640697 0.612946 0.914966 0.103 Uiso 1 1 calc R U . . .
C5AD C 0.878(2) 0.6660(7) 0.9023(6) 0.076(5) Uani 1 1 d . . . . .
H5AD H 0.841462 0.717744 0.911754 0.091 Uiso 1 1 calc R U . . .
C6AD C 0.3788(17) 0.3971(8) 0.8929(5) 0.066(4) Uani 1 1 d . . . . .
H6AD H 0.254340 0.404070 0.889664 0.079 Uiso 1 1 calc R U . . .
C7AD C 0.4920(18) 0.4640(8) 0.8935(5) 0.066(4) Uani 1 1 d . . . . .
H7AD H 0.443964 0.515609 0.891500 0.079 Uiso 1 1 calc R U . . .
C8AD C 0.6757(16) 0.4574(7) 0.8970(4) 0.046(2) Uani 1 1 d . . . . .
C9AD C 0.7315(15) 0.3819(6) 0.9030(3) 0.043(2) Uani 1 1 d . . . . .
H9AD H 0.854704 0.374032 0.907672 0.052 Uiso 1 1 calc R U . . .
O1B O -0.0443(17) 0.6451(10) 0.6517(4) 0.111(5) Uani 1 1 d . . . . .
O2B O -0.023(2) 0.6780(9) 0.5257(4) 0.109(5) Uani 1 1 d . . . . .
O3B O -0.084(2) 0.8700(11) 0.6074(5) 0.152(9) Uani 1 1 d . . . . .
N1B N 0.3769(12) 0.8351(6) 0.5609(3) 0.0434(18) Uani 1 1 d . . . . .
C1B C 0.4336(19) 0.9070(8) 0.5778(3) 0.059(3) Uani 1 1 d . . . . .
H1B H 0.438053 0.913887 0.607015 0.070 Uiso 1 1 calc R U . . .
C2B C 0.485(2) 0.9703(9) 0.5557(4) 0.062(3) Uani 1 1 d . . . . .
H2B H 0.527307 1.018987 0.569790 0.074 Uiso 1 1 calc R U . . .
C3B C 0.4766(14) 0.9654(8) 0.5121(3) 0.045(2) Uani 1 1 d . . . . .
C4B C 0.4224(15) 0.8898(8) 0.4947(3) 0.047(2) Uani 1 1 d . . . . .
H4B H 0.418626 0.880559 0.465551 0.057 Uiso 1 1 calc R U . . .
C5B C 0.3745(16) 0.8284(8) 0.5196(3) 0.047(2) Uani 1 1 d . . . . .
H5B H 0.337198 0.777839 0.506705 0.057 Uiso 1 1 calc R U . . .
C6B C 0.051(2) 0.6813(11) 0.6328(5) 0.075(4) Uani 1 1 d . . . . .
C7B C 0.068(2) 0.7027(10) 0.5531(4) 0.073(4) Uani 1 1 d . . . . .
C8B C 0.0286(19) 0.8266(11) 0.6057(5) 0.074(4) Uani 1 1 d . . . . .
C10B C 0.990(2) 0.3683(8) 0.5717(5) 0.070(3) Uani 1 1 d . . . . .
H10B H 1.019572 0.337639 0.547390 0.084 Uiso 1 1 calc R U . . .
N1BC N 0.4129(16) 0.6481(7) 0.5925(3) 0.062(3) Uani 1 1 d D . . . .
N2BC N 1.0686(16) 0.3529(6) 0.6040(4) 0.067(3) Uani 1 1 d . . . . .
C1BC C 0.5295(17) 0.6359(7) 0.5622(4) 0.053(2) Uani 1 1 d . . . . .
H1BC H 0.524361 0.669581 0.539637 0.064 Uiso 1 1 calc R U . . .
C2BC C 0.6553(18) 0.5792(8) 0.5612(4) 0.058(3) Uani 1 1 d . . . . .
H2BC H 0.732139 0.573739 0.538246 0.069 Uiso 1 1 calc R U . . .
C13B C 0.672(2) 0.5296(9) 0.5935(5) 0.073(3) Uani 1 1 d D . . . .
C4BC C 0.519(4) 0.522(2) 0.6175(15) 0.094(13) Uani 0.55(5) 1 d D . P A 1
H4BC H 0.496237 0.476632 0.633160 0.113 Uiso 0.55(5) 1 calc R U P A 1
C5BC C 0.402(3) 0.584(2) 0.6177(13) 0.090(11) Uani 0.55(5) 1 d D . P A 1
H5BC H 0.306417 0.582743 0.636708 0.108 Uiso 0.55(5) 1 calc R U P A 1
C6BC C 1.017(4) 0.4020(14) 0.6400(7) 0.138(11) Uani 1 1 d . . . . .
H6BC H 1.071415 0.394567 0.665912 0.165 Uiso 1 1 calc R U . . .
C7BC C 0.887(4) 0.4601(13) 0.6369(7) 0.125(10) Uani 1 1 d . . . . .
H7BC H 0.851494 0.491968 0.660356 0.150 Uiso 1 1 calc R U . . .
C8BC C 0.809(2) 0.4695(9) 0.5958(6) 0.080(4) Uani 1 1 d . . . . .
C9BC C 0.860(2) 0.4268(10) 0.5675(6) 0.080(4) Uani 1 1 d . . . . .
H9BC H 0.809885 0.432656 0.540928 0.096 Uiso 1 1 calc R U . . .
O1C O 1.5068(15) 0.3651(7) 0.6764(4) 0.086(4) Uani 1 1 d . . . . .
O2C O 1.5717(15) 0.1329(7) 0.6175(3) 0.077(3) Uani 1 1 d . . . . .
O3C O 1.508(2) 0.3210(8) 0.5420(4) 0.100(4) Uani 1 1 d . . . . .
N1C N 1.1175(13) 0.1673(5) 0.5696(3) 0.0421(18) Uani 1 1 d . . . . .
C1C C 1.042(2) 0.0990(8) 0.5822(4) 0.057(3) Uani 1 1 d . . . . .
H1C H 1.018745 0.096376 0.610800 0.069 Uiso 1 1 calc R U . . .
C2C C 0.994(2) 0.0317(8) 0.5567(4) 0.057(3) Uani 1 1 d . . . . .
H2C H 0.944089 -0.015669 0.567746 0.069 Uiso 1 1 calc R U . . .
C3C C 1.0222(13) 0.0358(6) 0.5141(3) 0.0372(19) Uani 1 1 d . . . . .
C4C C 1.0821(16) 0.1086(6) 0.5013(3) 0.044(2) Uani 1 1 d . . . . .
H4C H 1.093762 0.116004 0.472686 0.052 Uiso 1 1 calc R U . . .
C5C C 1.1260(15) 0.1715(6) 0.5294(3) 0.042(2) Uani 1 1 d . . . . .
H5C H 1.165010 0.221352 0.519037 0.050 Uiso 1 1 calc R U . . .
C6C C 1.4201(19) 0.3269(9) 0.6530(5) 0.066(4) Uani 1 1 d . . . . .
C7C C 1.4574(18) 0.1792(8) 0.6180(4) 0.055(3) Uani 1 1 d . . . . .
C8C C 1.424(2) 0.2978(8) 0.5686(4) 0.066(3) Uani 1 1 d . . . . .
C10C C 0.423(3) 0.2310(15) 0.7929(5) 0.114(9) Uani 1 1 d . . . . .
H10C H 0.307885 0.251871 0.789146 0.137 Uiso 1 1 calc R U . . .
N1CD N 1.0818(16) 0.2229(7) 0.6653(3) 0.059(2) Uani 1 1 d . . . . .
N2CD N 0.4562(14) 0.1983(6) 0.8275(3) 0.051(2) Uani 1 1 d . . . . .
C1CD C 1.118(2) 0.2015(11) 0.7020(5) 0.079(5) Uani 1 1 d . . . . .
H1CD H 1.239210 0.189293 0.706769 0.095 Uiso 1 1 calc R U . . .
C2CD C 1.006(2) 0.1940(10) 0.7352(6) 0.079(4) Uani 1 1 d . . . . .
H2CD H 1.049507 0.178088 0.760932 0.095 Uiso 1 1 calc R U . . .
C3CD C 0.841(2) 0.2091(9) 0.7301(4) 0.060(3) Uani 1 1 d . . . . .
C4CD C 0.769(3) 0.2163(15) 0.6916(5) 0.097(6) Uani 1 1 d . . . . .
H4CD H 0.643712 0.215506 0.686672 0.117 Uiso 1 1 calc R U . . .
C5CD C 0.896(2) 0.2252(15) 0.6595(5) 0.095(6) Uani 1 1 d . . . . .
H5CD H 0.851769 0.233040 0.632559 0.114 Uiso 1 1 calc R U . . .
C6CD C 0.6109(19) 0.1659(9) 0.8300(4) 0.062(3) Uani 1 1 d . . . . .
H6CD H 0.639914 0.140792 0.854570 0.075 Uiso 1 1 calc R U . . .
C7CD C 0.7366(19) 0.1661(10) 0.7985(4) 0.067(3) Uani 1 1 d . . . . .
H7CD H 0.844720 0.138999 0.801588 0.080 Uiso 1 1 calc R U . . .
C8CD C 0.707(2) 0.2039(8) 0.7640(4) 0.059(3) Uani 1 1 d . . . . .
C9CD C 0.545(3) 0.2372(17) 0.7612(5) 0.127(10) Uani 1 1 d . . . . .
H9CD H 0.515186 0.264930 0.737498 0.152 Uiso 1 1 calc R U . . .
O1D O -0.0031(11) 0.3172(5) 0.8293(3) 0.0526(19) Uani 1 1 d . . . . .
O2D O 0.000(2) 0.0674(9) 0.8520(6) 0.178(11) Uani 1 1 d . . . . .
O3D O -0.0367(17) 0.2471(11) 0.9466(5) 0.139(8) Uani 1 1 d . . . . .
N1D N 0.4084(12) 0.1398(5) 0.9228(3) 0.0416(18) Uani 1 1 d . . . . .
C1D C 0.4228(18) 0.1615(7) 0.9629(4) 0.050(3) Uani 1 1 d . . . . .
H1D H 0.408486 0.216628 0.970856 0.060 Uiso 1 1 calc R U . . .
C2D C 0.4572(18) 0.1094(6) 0.9940(3) 0.048(3) Uani 1 1 d . . . . .
H2D H 0.460822 0.129154 1.022056 0.058 Uiso 1 1 calc R U . . .
C3D C 0.4860(13) 0.0288(6) 0.9839(3) 0.0354(18) Uani 1 1 d . . . . .
C4D C 0.4793(16) 0.0052(6) 0.9422(3) 0.045(2) Uani 1 1 d . . . . .
H4D H 0.500555 -0.048961 0.933436 0.054 Uiso 1 1 calc R U . . .
C5D C 0.4414(18) 0.0610(7) 0.9132(3) 0.050(3) Uani 1 1 d . . . . .
H5D H 0.438408 0.042961 0.884901 0.060 Uiso 1 1 calc R U . . .
C6D C 0.0934(15) 0.2783(7) 0.8463(3) 0.045(2) Uani 1 1 d . . . . .
C7D C 0.089(2) 0.1220(10) 0.8625(6) 0.097(6) Uani 1 1 d . . . . .
C8D C 0.0732(18) 0.2326(11) 0.9208(5) 0.080(4) Uani 1 1 d . . . . .
C15B C 0.475(7) 0.619(3) 0.6281(7) 0.091(15) Uani 0.45(5) 1 d D . P A 2
H15B H 0.429844 0.641264 0.653396 0.109 Uiso 0.45(5) 1 calc R U P A 2
C14B C 0.597(6) 0.560(2) 0.6299(7) 0.076(11) Uani 0.45(5) 1 d D . P A 2
H14B H 0.630222 0.540697 0.655593 0.091 Uiso 0.45(5) 1 calc R U P A 2
N1_1 N 1.569(4) 1.0096(19) 0.7375(10) 0.136(9) Uani 0.6 1 d D U P B -1
N2_1 N 0.641(3) 0.9878(16) 0.6904(6) 0.104(7) Uani 0.6 1 d D U P B -1
C1_1 C 1.507(4) 1.0224(17) 0.6986(10) 0.126(9) Uani 0.6 1 d D U P B -1
H1_1 H 1.588978 1.036765 0.677746 0.151 Uiso 0.6 1 calc R U P B -1
C2_1 C 1.329(3) 1.0144(17) 0.6898(8) 0.110(8) Uani 0.6 1 d D U P B -1
H2_1 H 1.289594 1.023947 0.662643 0.133 Uiso 0.6 1 calc R U P B -1
C3_1 C 1.203(3) 0.9935(10) 0.7180(7) 0.085(5) Uani 0.6 1 d D U P B -1
C4_1 C 1.266(4) 0.9823(14) 0.7564(7) 0.096(6) Uani 0.6 1 d D U P B -1
H4_1 H 1.184633 0.970018 0.777648 0.116 Uiso 0.6 1 calc R U P B -1
C5_1 C 1.447(4) 0.9886(17) 0.7648(9) 0.111(8) Uani 0.6 1 d D U P B -1
H5_1 H 1.486726 0.977290 0.791670 0.133 Uiso 0.6 1 calc R U P B -1
C6_1 C 0.703(3) 0.9935(12) 0.7299(6) 0.075(5) Uani 0.6 1 d D U P B -1
H6_1 H 0.620287 0.999347 0.751718 0.090 Uiso 0.6 1 calc R U P B -1
C7_1 C 0.883(3) 0.9911(12) 0.7392(6) 0.073(5) Uani 0.6 1 d D U P B -1
H7_1 H 0.919885 0.993139 0.767312 0.088 Uiso 0.6 1 calc R U P B -1
C8_1 C 1.010(3) 0.9859(11) 0.7086(6) 0.082(5) Uani 0.6 1 d D U P B -1
C9_1 C 0.947(4) 0.976(2) 0.6692(7) 0.105(7) Uani 0.6 1 d D U P B -1
H9_1 H 1.029036 0.967866 0.647273 0.126 Uiso 0.6 1 calc R U P B -1
C10_1 C 0.765(4) 0.978(3) 0.6602(8) 0.125(9) Uani 0.6 1 d D U P B -1
H10_1 H 0.726356 0.971632 0.632305 0.150 Uiso 0.6 1 calc R U P B -1
N1_2 N 1.116(6) 0.492(3) 0.7527(15) 0.235(16) Uani 0.6 1 d D U P C -2
N2_2 N 0.215(5) 0.521(2) 0.7520(10) 0.173(12) Uani 0.6 1 d D U P C -2
C1_2 C 1.062(6) 0.559(3) 0.7350(14) 0.232(16) Uani 0.6 1 d D U P C -2
H1_2 H 1.142747 0.595024 0.722165 0.278 Uiso 0.6 1 calc R U P C -2
C2_2 C 0.880(6) 0.571(2) 0.7368(13) 0.204(14) Uani 0.6 1 d D U P C -2
H2_2 H 0.836342 0.618893 0.726649 0.245 Uiso 0.6 1 calc R U P C -2
C3_2 C 0.762(5) 0.518(2) 0.7524(8) 0.156(10) Uani 0.6 1 d D U P C -2
C4_2 C 0.814(6) 0.456(3) 0.7754(15) 0.205(14) Uani 0.6 1 d D U P C -2
H4_2 H 0.739045 0.425809 0.792960 0.246 Uiso 0.6 1 calc R U P C -2
C5_2 C 0.990(7) 0.445(3) 0.7688(17) 0.239(16) Uani 0.6 1 d D U P C -2
H5_2 H 1.031524 0.394839 0.776912 0.287 Uiso 0.6 1 calc R U P C -2
C6_2 C 0.297(6) 0.468(2) 0.7746(10) 0.187(13) Uani 0.6 1 d D U P C -2
H6_2 H 0.230063 0.431459 0.790696 0.225 Uiso 0.6 1 calc R U P C -2
C7_2 C 0.479(6) 0.4667(18) 0.7738(9) 0.168(11) Uani 0.6 1 d D U P C -2
H7_2 H 0.542663 0.430127 0.789164 0.202 Uiso 0.6 1 calc R U P C -2
C8_2 C 0.567(5) 0.5223(17) 0.7492(7) 0.145(9) Uani 0.6 1 d D U P C -2
C9_2 C 0.489(5) 0.577(2) 0.7261(9) 0.147(10) Uani 0.6 1 d D U P C -2
H9_2 H 0.553262 0.614169 0.710240 0.176 Uiso 0.6 1 calc R U P C -2
C10_2 C 0.306(6) 0.572(3) 0.7282(12) 0.173(12) Uani 0.6 1 d D U P C -2
H10_2 H 0.239620 0.607003 0.712239 0.207 Uiso 0.6 1 calc R U P C -2
N1_3 N 0.760(5) 0.533(4) 1.0081(15) 0.135(14) Uani 0.35 1 d D U P D -3
N2_3 N -0.154(6) 0.449(4) 1.0057(16) 0.147(15) Uani 0.35 1 d D U P D -3
C1_3 C 0.700(6) 0.456(3) 1.0100(15) 0.134(13) Uani 0.35 1 d D U P D -3
H1_3 H 0.779612 0.414125 1.014774 0.161 Uiso 0.35 1 calc R U P D -3
C2_3 C 0.519(6) 0.439(3) 1.0049(18) 0.127(13) Uani 0.35 1 d D U P D -3
H2_3 H 0.473920 0.384720 1.005013 0.153 Uiso 0.35 1 calc R U P D -3
C3_3 C 0.403(5) 0.500(3) 0.9996(12) 0.115(10) Uani 0.35 1 d D U P D -3
C4_3 C 0.466(6) 0.579(3) 0.9959(17) 0.121(12) Uani 0.35 1 d D U P D -3
H4_3 H 0.388901 0.620711 0.990495 0.145 Uiso 0.35 1 calc R U P D -3
C5_3 C 0.649(6) 0.593(3) 1.0007(15) 0.129(12) Uani 0.35 1 d D U P D -3
H5_3 H 0.697573 0.645677 0.998668 0.155 Uiso 0.35 1 calc R U P D -3
C6_3 C -0.090(6) 0.527(4) 1.0092(16) 0.130(14) Uani 0.35 1 d D U P D -3
H6_3 H -0.170434 0.568826 1.014518 0.157 Uiso 0.35 1 calc R U P D -3
C7_3 C 0.090(6) 0.545(3) 1.0051(15) 0.127(13) Uani 0.35 1 d D U P D -3
H7_3 H 0.133377 0.599403 1.006471 0.153 Uiso 0.35 1 calc R U P D -3
C8_3 C 0.209(5) 0.483(3) 0.9989(10) 0.112(10) Uani 0.35 1 d D U P D -3
C9_3 C 0.139(6) 0.405(3) 0.9932(16) 0.134(13) Uani 0.35 1 d D U P D -3
H9_3 H 0.216779 0.362030 0.986611 0.160 Uiso 0.35 1 calc R U P D -3
C10_3 C -0.043(7) 0.389(3) 0.9970(17) 0.137(14) Uani 0.35 1 d D U P D -3
H10_3 H -0.089642 0.334726 0.993487 0.165 Uiso 0.35 1 calc R U P D -3


_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
Mo1 N1A 2.324(8) . ?
Mo1 C6A 1.945(13) . ?
Mo1 C7A 1.929(14) . ?
Mo1 C8A 1.949(14) . ?
Mo1 N1AB 2.293(11) . ?
Mo1 N1AD 2.293(9) . ?
Mo2 N2AB 2.296(10) . ?
Mo2 N1B 2.320(9) . ?
Mo2 C6B 1.962(14) . ?
Mo2 C7B 1.930(13) . ?
Mo2 C8B 1.942(15) . ?
Mo2 N1BC 2.284(11) . ?
Mo3 N2BC 2.287(10) . ?
Mo3 N1C 2.318(8) . ?
Mo3 C6C 1.950(12) . ?
Mo3 C7C 1.939(12) . ?
Mo3 C8C 1.974(16) . ?
Mo3 N1CD 2.314(12) . ?
Mo4 N2AD 2.291(9) . ?
Mo4 N2CD 2.323(11) . ?
Mo4 N1D 2.295(8) . ?
Mo4 C6D 1.958(11) . ?
Mo4 C7D 1.954(14) . ?
Mo4 C8D 1.904(16) . ?
C11 H11 0.9500 . ?
C11 N2AD 1.354(14) . ?
C11 C9AD 1.368(15) . ?
O1A C6A 1.156(17) . ?
O2A C7A 1.187(18) . ?
O3A C8A 1.148(17) . ?
N1A C1A 1.331(13) . ?
N1A C5A 1.329(14) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.363(15) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.395(14) . ?
C3A C3A 1.464(18) 2_777 ?
C3A C4A 1.367(14) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.402(15) . ?
C5A H5A 0.9500 . ?
C10A H10A 0.9500 . ?
C10A N2AB 1.337(14) . ?
C10A C9AB 1.369(17) . ?
N1AB C1AB 1.21(2) . ?
N1AB C5AB 1.414(18) . ?
N2AB C6AB 1.371(17) . ?
C1AB H1AB 0.9500 . ?
C1AB C2AB 1.39(2) . ?
C2AB H2AB 0.9500 . ?
C2AB C3AB 1.33(2) . ?
C3AB C4AB 1.51(2) . ?
C3AB C8AB 1.485(19) . ?
C4AB H4AB 0.9500 . ?
C4AB C5AB 1.40(2) . ?
C5AB H5AB 0.9500 . ?
C6AB H6AB 0.9500 . ?
C6AB C7AB 1.37(2) . ?
C7AB H7AB 0.9500 . ?
C7AB C8AB 1.394(18) . ?
C8AB C9AB 1.403(19) . ?
C9AB H9AB 0.9500 . ?
N1AD C1AD 1.403(18) . ?
N1AD C5AD 1.274(17) . ?
N2AD C6AD 1.332(16) . ?
C1AD H1AD 0.9500 . ?
C1AD C2AD 1.44(2) . ?
C2AD H2AD 0.9500 . ?
C2AD C3AD 1.40(2) . ?
C3AD C4AD 1.311(17) . ?
C3AD C8AD 1.472(16) . ?
C4AD H4AD 0.9500 . ?
C4AD C5AD 1.373(18) . ?
C5AD H5AD 0.9500 . ?
C6AD H6AD 0.9500 . ?
C6AD C7AD 1.374(19) . ?
C7AD H7AD 0.9500 . ?
C7AD C8AD 1.389(17) . ?
C8AD C9AD 1.364(15) . ?
C9AD H9AD 0.9500 . ?
O1B C6B 1.125(18) . ?
O2B C7B 1.162(17) . ?
O3B C8B 1.133(18) . ?
N1B C1B 1.341(16) . ?
N1B C5B 1.338(13) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.353(19) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.416(15) . ?
C3B C3B 1.46(2) 2_676 ?
C3B C4B 1.397(17) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.380(17) . ?
C5B H5B 0.9500 . ?
C10B H10B 0.9500 . ?
C10B N2BC 1.244(19) . ?
C10B C9BC 1.41(2) . ?
N1BC C1BC 1.333(17) . ?
N1BC C5BC 1.38(2) . ?
N1BC C15B 1.36(2) . ?
N2BC C6BC 1.45(2) . ?
C1BC H1BC 0.9500 . ?
C1BC C2BC 1.359(17) . ?
C2BC H2BC 0.9500 . ?
C2BC C13B 1.378(19) . ?
C13B C4BC 1.40(3) . ?
C13B C8BC 1.47(2) . ?
C13B C14B 1.39(3) . ?
C4BC H4BC 0.9500 . ?
C4BC C5BC 1.38(3) . ?
C5BC H5BC 0.9500 . ?
C6BC H6BC 0.9500 . ?
C6BC C7BC 1.40(3) . ?
C7BC H7BC 0.9500 . ?
C7BC C8BC 1.47(2) . ?
C8BC C9BC 1.20(3) . ?
C9BC H9BC 0.9500 . ?
O1C C6C 1.144(15) . ?
O2C C7C 1.174(15) . ?
O3C C8C 1.153(19) . ?
N1C C1C 1.337(16) . ?
N1C C5C 1.314(13) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.389(16) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.409(15) . ?
C3C C3C 1.487(19) 2_756 ?
C3C C4C 1.364(15) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.380(14) . ?
C5C H5C 0.9500 . ?
C10C H10C 0.9500 . ?
C10C N2CD 1.302(18) . ?
C10C C9CD 1.39(3) . ?
N1CD C1CD 1.293(18) . ?
N1CD C5CD 1.41(2) . ?
N2CD C6CD 1.301(17) . ?
C1CD H1CD 0.9500 . ?
C1CD C2CD 1.38(2) . ?
C2CD H2CD 0.9500 . ?
C2CD C3CD 1.28(2) . ?
C3CD C4CD 1.37(2) . ?
C3CD C8CD 1.50(2) . ?
C4CD H4CD 0.9500 . ?
C4CD C5CD 1.43(2) . ?
C5CD H5CD 0.9500 . ?
C6CD H6CD 0.9500 . ?
C6CD C7CD 1.40(2) . ?
C7CD H7CD 0.9500 . ?
C7CD C8CD 1.336(19) . ?
C8CD C9CD 1.36(2) . ?
C9CD H9CD 0.9500 . ?
O1D C6D 1.147(13) . ?
O2D C7D 1.140(18) . ?
O3D C8D 1.20(2) . ?
N1D C1D 1.334(14) . ?
N1D C5D 1.364(15) . ?
C1D H1D 0.9500 . ?
C1D C2D 1.398(15) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.390(14) . ?
C3D C3D 1.476(19) 2_657 ?
C3D C4D 1.392(14) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.396(15) . ?
C5D H5D 0.9500 . ?
C15B H15B 0.9500 . ?
C15B C14B 1.37(3) . ?
C14B H14B 0.9500 . ?
N1_1 C1_1 1.374(18) . ?
N1_1 C5_1 1.332(18) . ?
N2_1 C6_1 1.357(17) . ?
N2_1 C10_1 1.367(18) . ?
C1_1 H1_1 0.9500 . ?
C1_1 C2_1 1.367(18) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.369(17) . ?
C3_1 C4_1 1.356(17) . ?
C3_1 C8_1 1.473(16) . ?
C4_1 H4_1 0.9500 . ?
C4_1 C5_1 1.382(19) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C6_1 C7_1 1.380(17) . ?
C7_1 H7_1 0.9500 . ?
C7_1 C8_1 1.389(16) . ?
C8_1 C9_1 1.361(17) . ?
C9_1 H9_1 0.9500 . ?
C9_1 C10_1 1.394(19) . ?
C10_1 H10_1 0.9500 . ?
N1_2 C1_2 1.353(19) . ?
N1_2 C5_2 1.333(19) . ?
N2_2 C6_2 1.348(19) . ?
N2_2 C10_2 1.355(19) . ?
C1_2 H1_2 0.9500 . ?
C1_2 C2_2 1.387(19) . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.349(18) . ?
C3_2 C4_2 1.374(18) . ?
C3_2 C8_2 1.466(17) . ?
C4_2 H4_2 0.9500 . ?
C4_2 C5_2 1.36(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C6_2 C7_2 1.362(19) . ?
C7_2 H7_2 0.9500 . ?
C7_2 C8_2 1.409(18) . ?
C8_2 C9_2 1.359(18) . ?
C9_2 H9_2 0.9500 . ?
C9_2 C10_2 1.37(2) . ?
C10_2 H10_2 0.9500 . ?
N1_3 C1_3 1.354(19) . ?
N1_3 C5_3 1.351(19) . ?
N2_3 C6_3 1.353(19) . ?
N2_3 C10_3 1.354(19) . ?
C1_3 H1_3 0.9500 . ?
C1_3 C2_3 1.379(19) . ?
C2_3 H2_3 0.9500 . ?
C2_3 C3_3 1.385(18) . ?
C3_3 C4_3 1.383(19) . ?
C3_3 C8_3 1.474(17) . ?
C4_3 H4_3 0.9500 . ?
C4_3 C5_3 1.38(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C6_3 C7_3 1.386(19) . ?
C7_3 H7_3 0.9500 . ?
C7_3 C8_3 1.390(18) . ?
C8_3 C9_3 1.390(19) . ?
C9_3 H9_3 0.9500 . ?
C9_3 C10_3 1.39(2) . ?
C10_3 H10_3 0.9500 . ?

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
C6A Mo1 N1A 173.2(5) . . ?
C6A Mo1 C8A 87.5(8) . . ?
C6A Mo1 N1AB 95.0(6) . . ?
C6A Mo1 N1AD 93.3(7) . . ?
C7A Mo1 N1A 90.3(4) . . ?
C7A Mo1 C6A 83.0(6) . . ?
C7A Mo1 C8A 83.8(7) . . ?
C7A Mo1 N1AB 177.9(5) . . ?
C7A Mo1 N1AD 98.9(5) . . ?
C8A Mo1 N1A 90.5(5) . . ?
C8A Mo1 N1AB 95.5(6) . . ?
C8A Mo1 N1AD 177.2(6) . . ?
N1AB Mo1 N1A 91.6(3) . . ?
N1AB Mo1 N1AD 81.8(4) . . ?
N1AD Mo1 N1A 89.1(3) . . ?
N2AB Mo2 N1B 87.0(3) . . ?
C6B Mo2 N2AB 93.8(5) . . ?
C6B Mo2 N1B 173.8(6) . . ?
C6B Mo2 N1BC 92.6(6) . . ?
C7B Mo2 N2AB 173.3(6) . . ?
C7B Mo2 N1B 94.6(5) . . ?
C7B Mo2 C6B 85.3(6) . . ?
C7B Mo2 C8B 85.6(8) . . ?
C7B Mo2 N1BC 93.0(6) . . ?
C8B Mo2 N2AB 101.0(6) . . ?
C8B Mo2 N1B 89.1(5) . . ?
C8B Mo2 C6B 84.7(7) . . ?
C8B Mo2 N1BC 177.1(6) . . ?
N1BC Mo2 N2AB 80.3(4) . . ?
N1BC Mo2 N1B 93.5(4) . . ?
N2BC Mo3 N1C 90.2(4) . . ?
N2BC Mo3 N1CD 82.3(5) . . ?
C6C Mo3 N2BC 94.7(5) . . ?
C6C Mo3 N1C 174.8(5) . . ?
C6C Mo3 C8C 89.4(6) . . ?
C6C Mo3 N1CD 91.2(6) . . ?
C7C Mo3 N2BC 175.8(5) . . ?
C7C Mo3 N1C 88.3(4) . . ?
C7C Mo3 C6C 87.0(5) . . ?
C7C Mo3 C8C 84.5(6) . . ?
C7C Mo3 N1CD 101.6(5) . . ?
C8C Mo3 N2BC 91.6(6) . . ?
C8C Mo3 N1C 92.2(4) . . ?
C8C Mo3 N1CD 173.9(5) . . ?
N1CD Mo3 N1C 87.7(4) . . ?
N2AD Mo4 N2CD 80.5(3) . . ?
N2AD Mo4 N1D 88.9(3) . . ?
N1D Mo4 N2CD 91.9(3) . . ?
C6D Mo4 N2AD 92.2(4) . . ?
C6D Mo4 N2CD 93.3(4) . . ?
C6D Mo4 N1D 174.7(4) . . ?
C7D Mo4 N2AD 177.9(6) . . ?
C7D Mo4 N2CD 97.8(8) . . ?
C7D Mo4 N1D 92.5(5) . . ?
C7D Mo4 C6D 86.6(5) . . ?
C8D Mo4 N2AD 97.9(7) . . ?
C8D Mo4 N2CD 176.9(5) . . ?
C8D Mo4 N1D 90.8(4) . . ?
C8D Mo4 C6D 84.0(5) . . ?
C8D Mo4 C7D 83.6(10) . . ?
N2AD C11 H11 118.2 . . ?
N2AD C11 C9AD 123.6(10) . . ?
C9AD C11 H11 118.2 . . ?
C1A N1A Mo1 119.4(7) . . ?
C5A N1A Mo1 121.8(7) . . ?
C5A N1A C1A 114.9(9) . . ?
N1A C1A H1A 117.5 . . ?
N1A C1A C2A 125.1(10) . . ?
C2A C1A H1A 117.5 . . ?
C1A C2A H2A 119.7 . . ?
C1A C2A C3A 120.5(10) . . ?
C3A C2A H2A 119.7 . . ?
C2A C3A C3A 121.7(11) . 2_777 ?
C4A C3A C2A 115.0(9) . . ?
C4A C3A C3A 123.3(11) . 2_777 ?
C3A C4A H4A 119.6 . . ?
C3A C4A C5A 120.7(10) . . ?
C5A C4A H4A 119.6 . . ?
N1A C5A C4A 123.6(10) . . ?
N1A C5A H5A 118.2 . . ?
C4A C5A H5A 118.2 . . ?
O1A C6A Mo1 175.7(16) . . ?
O2A C7A Mo1 178.3(15) . . ?
O3A C8A Mo1 176.4(17) . . ?
N2AB C10A H10A 117.5 . . ?
N2AB C10A C9AB 125.1(12) . . ?
C9AB C10A H10A 117.5 . . ?
C1AB N1AB Mo1 128.6(10) . . ?
C1AB N1AB C5AB 117.5(14) . . ?
C5AB N1AB Mo1 112.6(10) . . ?
C10A N2AB Mo2 123.0(8) . . ?
C10A N2AB C6AB 114.7(11) . . ?
C6AB N2AB Mo2 120.5(8) . . ?
N1AB C1AB H1AB 116.3 . . ?
N1AB C1AB C2AB 127.5(16) . . ?
C2AB C1AB H1AB 116.3 . . ?
C1AB C2AB H2AB 119.1 . . ?
C3AB C2AB C1AB 121.7(18) . . ?
C3AB C2AB H2AB 119.1 . . ?
C2AB C3AB C4AB 112.7(15) . . ?
C2AB C3AB C8AB 125.1(16) . . ?
C8AB C3AB C4AB 121.5(12) . . ?
C3AB C4AB H4AB 119.9 . . ?
C5AB C4AB C3AB 120.1(15) . . ?
C5AB C4AB H4AB 119.9 . . ?
N1AB C5AB H5AB 120.6 . . ?
C4AB C5AB N1AB 118.8(16) . . ?
C4AB C5AB H5AB 120.6 . . ?
N2AB C6AB H6AB 118.0 . . ?
N2AB C6AB C7AB 124.1(12) . . ?
C7AB C6AB H6AB 118.0 . . ?
C6AB C7AB H7AB 120.0 . . ?
C6AB C7AB C8AB 120.1(14) . . ?
C8AB C7AB H7AB 120.0 . . ?
C7AB C8AB C3AB 119.5(13) . . ?
C7AB C8AB C9AB 116.1(12) . . ?
C9AB C8AB C3AB 124.3(11) . . ?
C10A C9AB C8AB 119.9(11) . . ?
C10A C9AB H9AB 120.0 . . ?
C8AB C9AB H9AB 120.0 . . ?
C1AD N1AD Mo1 113.6(9) . . ?
C5AD N1AD Mo1 126.7(8) . . ?
C5AD N1AD C1AD 117.8(12) . . ?
C11 N2AD Mo4 123.2(7) . . ?
C6AD N2AD Mo4 119.9(8) . . ?
C6AD N2AD C11 115.5(10) . . ?
N1AD C1AD H1AD 122.3 . . ?
N1AD C1AD C2AD 115.4(15) . . ?
C2AD C1AD H1AD 122.3 . . ?
C1AD C2AD H2AD 118.5 . . ?
C3AD C2AD C1AD 123.0(14) . . ?
C3AD C2AD H2AD 118.5 . . ?
C2AD C3AD C8AD 119.4(11) . . ?
C4AD C3AD C2AD 114.9(13) . . ?
C4AD C3AD C8AD 125.1(12) . . ?
C3AD C4AD H4AD 119.1 . . ?
C3AD C4AD C5AD 121.8(14) . . ?
C5AD C4AD H4AD 119.1 . . ?
N1AD C5AD C4AD 125.9(12) . . ?
N1AD C5AD H5AD 117.0 . . ?
C4AD C5AD H5AD 117.0 . . ?
N2AD C6AD H6AD 118.4 . . ?
N2AD C6AD C7AD 123.2(12) . . ?
C7AD C6AD H6AD 118.4 . . ?
C6AD C7AD H7AD 119.5 . . ?
C6AD C7AD C8AD 121.1(12) . . ?
C8AD C7AD H7AD 119.5 . . ?
C7AD C8AD C3AD 121.4(11) . . ?
C9AD C8AD C3AD 123.3(11) . . ?
C9AD C8AD C7AD 115.3(11) . . ?
C11 C9AD H9AD 119.4 . . ?
C8AD C9AD C11 121.1(11) . . ?
C8AD C9AD H9AD 119.4 . . ?
C1B N1B Mo2 120.0(7) . . ?
C5B N1B Mo2 121.2(8) . . ?
C5B N1B C1B 115.8(10) . . ?
N1B C1B H1B 118.1 . . ?
N1B C1B C2B 123.8(11) . . ?
C2B C1B H1B 118.1 . . ?
C1B C2B H2B 119.3 . . ?
C1B C2B C3B 121.3(12) . . ?
C3B C2B H2B 119.3 . . ?
C2B C3B C3B 122.0(14) . 2_676 ?
C4B C3B C2B 114.5(11) . . ?
C4B C3B C3B 123.6(12) . 2_676 ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.1(10) . . ?
C5B C4B H4B 120.0 . . ?
N1B C5B C4B 124.4(11) . . ?
N1B C5B H5B 117.8 . . ?
C4B C5B H5B 117.8 . . ?
O1B C6B Mo2 178.1(17) . . ?
O2B C7B Mo2 177.5(19) . . ?
O3B C8B Mo2 175(2) . . ?
N2BC C10B H10B 116.7 . . ?
N2BC C10B C9BC 126.7(17) . . ?
C9BC C10B H10B 116.7 . . ?
C1BC N1BC Mo2 127.8(8) . . ?
C1BC N1BC C5BC 111.9(17) . . ?
C1BC N1BC C15B 111(2) . . ?
C5BC N1BC Mo2 119.5(14) . . ?
C15B N1BC Mo2 116.3(13) . . ?
C10B N2BC Mo3 129.1(12) . . ?
C10B N2BC C6BC 113.9(13) . . ?
C6BC N2BC Mo3 117.0(10) . . ?
N1BC C1BC H1BC 117.5 . . ?
N1BC C1BC C2BC 125.1(12) . . ?
C2BC C1BC H1BC 117.5 . . ?
C1BC C2BC H2BC 119.9 . . ?
C1BC C2BC C13B 120.2(14) . . ?
C13B C2BC H2BC 119.9 . . ?
C2BC C13B C4BC 114.4(17) . . ?
C2BC C13B C8BC 123.7(17) . . ?
C2BC C13B C14B 113.2(17) . . ?
C4BC C13B C8BC 119.3(16) . . ?
C14B C13B C8BC 118.9(16) . . ?
C13B C4BC H4BC 121.3 . . ?
C5BC C4BC C13B 117(2) . . ?
C5BC C4BC H4BC 121.3 . . ?
N1BC C5BC H5BC 117.5 . . ?
C4BC C5BC N1BC 125(2) . . ?
C4BC C5BC H5BC 117.5 . . ?
N2BC C6BC H6BC 119.6 . . ?
C7BC C6BC N2BC 120.9(17) . . ?
C7BC C6BC H6BC 119.6 . . ?
C6BC C7BC H7BC 121.5 . . ?
C6BC C7BC C8BC 117.0(19) . . ?
C8BC C7BC H7BC 121.5 . . ?
C13B C8BC C7BC 116.1(17) . . ?
C9BC C8BC C13B 125.8(16) . . ?
C9BC C8BC C7BC 118.1(16) . . ?
C10B C9BC H9BC 118.3 . . ?
C8BC C9BC C10B 123.4(16) . . ?
C8BC C9BC H9BC 118.3 . . ?
C1C N1C Mo3 122.6(7) . . ?
C5C N1C Mo3 121.3(7) . . ?
C5C N1C C1C 114.8(9) . . ?
N1C C1C H1C 117.4 . . ?
N1C C1C C2C 125.1(11) . . ?
C2C C1C H1C 117.4 . . ?
C1C C2C H2C 121.0 . . ?
C1C C2C C3C 118.0(11) . . ?
C3C C2C H2C 121.0 . . ?
C2C C3C C3C 119.7(12) . 2_756 ?
C4C C3C C2C 116.0(9) . . ?
C4C C3C C3C 124.2(12) . 2_756 ?
C3C C4C H4C 119.6 . . ?
C3C C4C C5C 120.9(10) . . ?
C5C C4C H4C 119.6 . . ?
N1C C5C C4C 124.5(10) . . ?
N1C C5C H5C 117.8 . . ?
C4C C5C H5C 117.8 . . ?
O1C C6C Mo3 178.1(14) . . ?
O2C C7C Mo3 174.6(12) . . ?
O3C C8C Mo3 179.2(16) . . ?
N2CD C10C H10C 118.0 . . ?
N2CD C10C C9CD 123.9(15) . . ?
C9CD C10C H10C 118.0 . . ?
C1CD N1CD Mo3 128.8(11) . . ?
C1CD N1CD C5CD 110.2(13) . . ?
C5CD N1CD Mo3 120.9(9) . . ?
C10C N2CD Mo4 116.9(10) . . ?
C6CD N2CD Mo4 127.2(9) . . ?
C6CD N2CD C10C 115.6(13) . . ?
N1CD C1CD H1CD 115.4 . . ?
N1CD C1CD C2CD 129.1(15) . . ?
C2CD C1CD H1CD 115.4 . . ?
C1CD C2CD H2CD 121.1 . . ?
C3CD C2CD C1CD 117.8(15) . . ?
C3CD C2CD H2CD 121.1 . . ?
C2CD C3CD C4CD 121.6(15) . . ?
C2CD C3CD C8CD 122.7(13) . . ?
C4CD C3CD C8CD 114.7(14) . . ?
C3CD C4CD H4CD 122.5 . . ?
C3CD C4CD C5CD 115.1(17) . . ?
C5CD C4CD H4CD 122.5 . . ?
N1CD C5CD C4CD 124.0(15) . . ?
N1CD C5CD H5CD 118.0 . . ?
C4CD C5CD H5CD 118.0 . . ?
N2CD C6CD H6CD 118.2 . . ?
N2CD C6CD C7CD 123.5(12) . . ?
C7CD C6CD H6CD 118.2 . . ?
C6CD C7CD H7CD 119.6 . . ?
C8CD C7CD C6CD 120.9(13) . . ?
C8CD C7CD H7CD 119.6 . . ?
C7CD C8CD C3CD 122.9(13) . . ?
C7CD C8CD C9CD 115.6(14) . . ?
C9CD C8CD C3CD 121.5(13) . . ?
C10C C9CD H9CD 119.9 . . ?
C8CD C9CD C10C 120.3(15) . . ?
C8CD C9CD H9CD 119.9 . . ?
C1D N1D Mo4 120.6(8) . . ?
C1D N1D C5D 114.6(9) . . ?
C5D N1D Mo4 121.4(7) . . ?
N1D C1D H1D 117.5 . . ?
N1D C1D C2D 125.1(10) . . ?
C2D C1D H1D 117.5 . . ?
C1D C2D H2D 120.1 . . ?
C3D C2D C1D 119.8(10) . . ?
C3D C2D H2D 120.1 . . ?
C2D C3D C3D 121.4(11) . 2_657 ?
C2D C3D C4D 116.3(9) . . ?
C4D C3D C3D 122.2(11) . 2_657 ?
C3D C4D H4D 120.0 . . ?
C3D C4D C5D 120.1(10) . . ?
C5D C4D H4D 120.0 . . ?
N1D C5D C4D 124.1(10) . . ?
N1D C5D H5D 118.0 . . ?
C4D C5D H5D 118.0 . . ?
O1D C6D Mo4 175.3(10) . . ?
O2D C7D Mo4 178(3) . . ?
O3D C8D Mo4 177.6(14) . . ?
N1BC C15B H15B 117.9 . . ?
N1BC C15B C14B 124(2) . . ?
C14B C15B H15B 117.9 . . ?
C13B C14B H14B 120.3 . . ?
C15B C14B C13B 119(2) . . ?
C15B C14B H14B 120.3 . . ?
C5_1 N1_1 C1_1 116(2) . . ?
C6_1 N2_1 C10_1 117(2) . . ?
N1_1 C1_1 H1_1 120.0 . . ?
C2_1 C1_1 N1_1 120(2) . . ?
C2_1 C1_1 H1_1 120.0 . . ?
C1_1 C2_1 H2_1 118.3 . . ?
C1_1 C2_1 C3_1 123(2) . . ?
C3_1 C2_1 H2_1 118.3 . . ?
C2_1 C3_1 C8_1 123.4(18) . . ?
C4_1 C3_1 C2_1 115.8(19) . . ?
C4_1 C3_1 C8_1 120.7(19) . . ?
C3_1 C4_1 H4_1 119.8 . . ?
C3_1 C4_1 C5_1 120(2) . . ?
C5_1 C4_1 H4_1 119.8 . . ?
N1_1 C5_1 C4_1 124(3) . . ?
N1_1 C5_1 H5_1 118.1 . . ?
C4_1 C5_1 H5_1 118.1 . . ?
N2_1 C6_1 H6_1 119.0 . . ?
N2_1 C6_1 C7_1 122.0(19) . . ?
C7_1 C6_1 H6_1 119.0 . . ?
C6_1 C7_1 H7_1 119.2 . . ?
C6_1 C7_1 C8_1 121.5(18) . . ?
C8_1 C7_1 H7_1 119.2 . . ?
C7_1 C8_1 C3_1 122.0(17) . . ?
C9_1 C8_1 C3_1 121.7(17) . . ?
C9_1 C8_1 C7_1 116.2(18) . . ?
C8_1 C9_1 H9_1 119.3 . . ?
C8_1 C9_1 C10_1 121(2) . . ?
C10_1 C9_1 H9_1 119.3 . . ?
N2_1 C10_1 C9_1 122(2) . . ?
N2_1 C10_1 H10_1 119.0 . . ?
C9_1 C10_1 H10_1 119.0 . . ?
C5_2 N1_2 C1_2 118(3) . . ?
C6_2 N2_2 C10_2 122(3) . . ?
N1_2 C1_2 H1_2 122.5 . . ?
N1_2 C1_2 C2_2 115(2) . . ?
C2_2 C1_2 H1_2 122.5 . . ?
C1_2 C2_2 H2_2 118.3 . . ?
C3_2 C2_2 C1_2 123(2) . . ?
C3_2 C2_2 H2_2 118.3 . . ?
C2_2 C3_2 C4_2 123(2) . . ?
C2_2 C3_2 C8_2 125(2) . . ?
C4_2 C3_2 C8_2 113(2) . . ?
C3_2 C4_2 H4_2 126.0 . . ?
C5_2 C4_2 C3_2 108(3) . . ?
C5_2 C4_2 H4_2 126.0 . . ?
N1_2 C5_2 C4_2 131(3) . . ?
N1_2 C5_2 H5_2 114.5 . . ?
C4_2 C5_2 H5_2 114.5 . . ?
N2_2 C6_2 H6_2 120.8 . . ?
N2_2 C6_2 C7_2 118(3) . . ?
C7_2 C6_2 H6_2 120.8 . . ?
C6_2 C7_2 H7_2 121.4 . . ?
C6_2 C7_2 C8_2 117(2) . . ?
C8_2 C7_2 H7_2 121.4 . . ?
C7_2 C8_2 C3_2 112(2) . . ?
C9_2 C8_2 C3_2 122(2) . . ?
C9_2 C8_2 C7_2 126(2) . . ?
C8_2 C9_2 H9_2 123.7 . . ?
C8_2 C9_2 C10_2 113(3) . . ?
C10_2 C9_2 H9_2 123.7 . . ?
N2_2 C10_2 C9_2 123(3) . . ?
N2_2 C10_2 H10_2 118.3 . . ?
C9_2 C10_2 H10_2 118.3 . . ?
C5_3 N1_3 C1_3 122(3) . . ?
C6_3 N2_3 C10_3 121(3) . . ?
N1_3 C1_3 H1_3 120.9 . . ?
N1_3 C1_3 C2_3 118(3) . . ?
C2_3 C1_3 H1_3 120.9 . . ?
C1_3 C2_3 H2_3 119.8 . . ?
C1_3 C2_3 C3_3 120(2) . . ?
C3_3 C2_3 H2_3 119.8 . . ?
C2_3 C3_3 C8_3 120(2) . . ?
C4_3 C3_3 C2_3 121(2) . . ?
C4_3 C3_3 C8_3 119(2) . . ?
C3_3 C4_3 H4_3 121.8 . . ?
C3_3 C4_3 C5_3 116(3) . . ?
C5_3 C4_3 H4_3 121.8 . . ?
N1_3 C5_3 C4_3 122(3) . . ?
N1_3 C5_3 H5_3 118.9 . . ?
C4_3 C5_3 H5_3 118.9 . . ?
N2_3 C6_3 H6_3 119.8 . . ?
N2_3 C6_3 C7_3 120(3) . . ?
C7_3 C6_3 H6_3 119.8 . . ?
C6_3 C7_3 H7_3 120.1 . . ?
C6_3 C7_3 C8_3 120(2) . . ?
C8_3 C7_3 H7_3 120.1 . . ?
C7_3 C8_3 C3_3 121(2) . . ?
C7_3 C8_3 C9_3 118(2) . . ?
C9_3 C8_3 C3_3 121(2) . . ?
C8_3 C9_3 H9_3 120.0 . . ?
C10_3 C9_3 C8_3 120(3) . . ?
C10_3 C9_3 H9_3 120.0 . . ?
N2_3 C10_3 C9_3 120(3) . . ?
N2_3 C10_3 H10_3 120.0 . . ?
C9_3 C10_3 H10_3 120.0 . . ?

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
Mo1 N1A C1A C2A 156.3(12) . . . . ?
Mo1 N1A C5A C4A -156.8(12) . . . . ?
Mo1 N1AB C1AB C2AB -179(2) . . . . ?
Mo1 N1AB C5AB C4AB -179.7(16) . . . . ?
Mo1 N1AD C1AD C2AD -176.5(15) . . . . ?
Mo1 N1AD C5AD C4AD 169.7(16) . . . . ?
Mo2 N2AB C6AB C7AB -163(2) . . . . ?
Mo2 N1B C1B C2B -160.3(12) . . . . ?
Mo2 N1B C5B C4B 159.3(9) . . . . ?
Mo2 N1BC C1BC C2BC 175.4(10) . . . . ?
Mo2 N1BC C5BC C4BC -178(3) . . . . ?
Mo2 N1BC C15B C14B -180(4) . . . . ?
Mo3 N2BC C6BC C7BC -179(2) . . . . ?
Mo3 N1C C1C C2C -159.1(12) . . . . ?
Mo3 N1C C5C C4C 159.7(9) . . . . ?
Mo3 N1CD C1CD C2CD 167.2(16) . . . . ?
Mo3 N1CD C5CD C4CD -169.8(18) . . . . ?
Mo4 N2AD C6AD C7AD -164.8(13) . . . . ?
Mo4 N2CD C6CD C7CD -173.2(12) . . . . ?
Mo4 N1D C1D C2D 155.3(11) . . . . ?
Mo4 N1D C5D C4D -156.3(10) . . . . ?
C11 N2AD C6AD C7AD 2(2) . . . . ?
N1A C1A C2A C3A 0(2) . . . . ?
C1A N1A C5A C4A 1(2) . . . . ?
C1A C2A C3A C3A -177.3(13) . . . 2_777 ?
C1A C2A C3A C4A 3.0(19) . . . . ?
C2A C3A C4A C5A -4(2) . . . . ?
C3A C3A C4A C5A 176.4(14) 2_777 . . . ?
C3A C4A C5A N1A 2(2) . . . . ?
C5A N1A C1A C2A -2(2) . . . . ?
C10A N2AB C6AB C7AB 2(3) . . . . ?
N1AB C1AB C2AB C3AB 2(4) . . . . ?
N2AB C10A C9AB C8AB 0.7(19) . . . . ?
N2AB C6AB C7AB C8AB -1(4) . . . . ?
C1AB N1AB C5AB C4AB 12(3) . . . . ?
C1AB C2AB C3AB C4AB 8(3) . . . . ?
C1AB C2AB C3AB C8AB 179(2) . . . . ?
C2AB C3AB C4AB C5AB -8(3) . . . . ?
C2AB C3AB C8AB C7AB 155(2) . . . . ?
C2AB C3AB C8AB C9AB -29(3) . . . . ?
C3AB C4AB C5AB N1AB -2(3) . . . . ?
C3AB C8AB C9AB C10A -175.6(13) . . . . ?
C4AB C3AB C8AB C7AB -35(2) . . . . ?
C4AB C3AB C8AB C9AB 140.7(16) . . . . ?
C5AB N1AB C1AB C2AB -13(4) . . . . ?
C6AB C7AB C8AB C3AB 176(2) . . . . ?
C6AB C7AB C8AB C9AB -1(3) . . . . ?
C7AB C8AB C9AB C10A 1(2) . . . . ?
C8AB C3AB C4AB C5AB -178.5(18) . . . . ?
C9AB C10A N2AB Mo2 162.6(9) . . . . ?
C9AB C10A N2AB C6AB -2(2) . . . . ?
N1AD C1AD C2AD C3AD 7(3) . . . . ?
N2AD C11 C9AD C8AD -1.1(18) . . . . ?
N2AD C6AD C7AD C8AD 2(3) . . . . ?
C1AD N1AD C5AD C4AD 6(3) . . . . ?
C1AD C2AD C3AD C4AD 2(3) . . . . ?
C1AD C2AD C3AD C8AD 173.5(19) . . . . ?
C2AD C3AD C4AD C5AD -8(3) . . . . ?
C2AD C3AD C8AD C7AD -144.9(17) . . . . ?
C2AD C3AD C8AD C9AD 37(2) . . . . ?
C3AD C4AD C5AD N1AD 4(3) . . . . ?
C3AD C8AD C9AD C11 -177.1(11) . . . . ?
C4AD C3AD C8AD C7AD 26(2) . . . . ?
C4AD C3AD C8AD C9AD -152.4(16) . . . . ?
C5AD N1AD C1AD C2AD -11(3) . . . . ?
C6AD C7AD C8AD C3AD 176.7(15) . . . . ?
C6AD C7AD C8AD C9AD -5(2) . . . . ?
C7AD C8AD C9AD C11 4.7(18) . . . . ?
C8AD C3AD C4AD C5AD -178.7(17) . . . . ?
C9AD C11 N2AD Mo4 163.9(9) . . . . ?
C9AD C11 N2AD C6AD -2.3(17) . . . . ?
N1B C1B C2B C3B 2(2) . . . . ?
C1B N1B C5B C4B -1.2(17) . . . . ?
C1B C2B C3B C3B 177.0(15) . . . 2_676 ?
C1B C2B C3B C4B -4(2) . . . . ?
C2B C3B C4B C5B 2.9(17) . . . . ?
C3B C3B C4B C5B -177.7(13) 2_676 . . . ?
C3B C4B C5B N1B -0.6(18) . . . . ?
C5B N1B C1B C2B 1(2) . . . . ?
C10B N2BC C6BC C7BC 1(4) . . . . ?
N1BC C1BC C2BC C13B -1(2) . . . . ?
N1BC C15B C14B C13B 3(7) . . . . ?
N2BC C10B C9BC C8BC 0(3) . . . . ?
N2BC C6BC C7BC C8BC -1(4) . . . . ?
C1BC N1BC C5BC C4BC 12(5) . . . . ?
C1BC N1BC C15B C14B -24(6) . . . . ?
C1BC C2BC C13B C4BC 22(3) . . . . ?
C1BC C2BC C13B C8BC -176.9(15) . . . . ?
C1BC C2BC C13B C14B -20(3) . . . . ?
C2BC C13B C4BC C5BC -24(5) . . . . ?
C2BC C13B C8BC C7BC 142(2) . . . . ?
C2BC C13B C8BC C9BC -40(3) . . . . ?
C2BC C13B C14B C15B 19(5) . . . . ?
C13B C4BC C5BC N1BC 8(6) . . . . ?
C13B C8BC C9BC C10B -178.2(17) . . . . ?
C4BC C13B C8BC C7BC -58(4) . . . . ?
C4BC C13B C8BC C9BC 120(4) . . . . ?
C5BC N1BC C1BC C2BC -16(3) . . . . ?
C6BC C7BC C8BC C13B 179(2) . . . . ?
C6BC C7BC C8BC C9BC 1(4) . . . . ?
C7BC C8BC C9BC C10B 0(3) . . . . ?
C8BC C13B C4BC C5BC 173(3) . . . . ?
C8BC C13B C14B C15B 177(3) . . . . ?
C9BC C10B N2BC Mo3 178.9(13) . . . . ?
C9BC C10B N2BC C6BC 0(3) . . . . ?
N1C C1C C2C C3C -2(2) . . . . ?
C1C N1C C5C C4C -7.6(18) . . . . ?
C1C C2C C3C C3C 178.3(13) . . . 2_756 ?
C1C C2C C3C C4C -4.8(19) . . . . ?
C2C C3C C4C C5C 5.3(17) . . . . ?
C3C C3C C4C C5C -177.9(12) 2_756 . . . ?
C3C C4C C5C N1C 1.1(19) . . . . ?
C5C N1C C1C C2C 8(2) . . . . ?
C10C N2CD C6CD C7CD 1(2) . . . . ?
N1CD C1CD C2CD C3CD 1(3) . . . . ?
N2CD C10C C9CD C8CD 4(4) . . . . ?
N2CD C6CD C7CD C8CD 3(3) . . . . ?
C1CD N1CD C5CD C4CD 8(3) . . . . ?
C1CD C2CD C3CD C4CD 13(3) . . . . ?
C1CD C2CD C3CD C8CD -179.4(16) . . . . ?
C2CD C3CD C4CD C5CD -14(3) . . . . ?
C2CD C3CD C8CD C7CD -16(2) . . . . ?
C2CD C3CD C8CD C9CD 165(2) . . . . ?
C3CD C4CD C5CD N1CD 3(3) . . . . ?
C3CD C8CD C9CD C10C 180(2) . . . . ?
C4CD C3CD C8CD C7CD 152.4(18) . . . . ?
C4CD C3CD C8CD C9CD -27(3) . . . . ?
C5CD N1CD C1CD C2CD -11(3) . . . . ?
C6CD C7CD C8CD C3CD 177.1(14) . . . . ?
C6CD C7CD C8CD C9CD -3(3) . . . . ?
C7CD C8CD C9CD C10C 0(4) . . . . ?
C8CD C3CD C4CD C5CD 177.2(18) . . . . ?
C9CD C10C N2CD Mo4 170(2) . . . . ?
C9CD C10C N2CD C6CD -4(4) . . . . ?
N1D C1D C2D C3D 2(2) . . . . ?
C1D N1D C5D C4D 2.8(18) . . . . ?
C1D C2D C3D C3D -177.0(13) . . . 2_657 ?
C1D C2D C3D C4D 0.4(18) . . . . ?
C2D C3D C4D C5D -1.4(17) . . . . ?
C3D C3D C4D C5D 176.0(13) 2_657 . . . ?
C3D C4D C5D N1D 0(2) . . . . ?
C5D N1D C1D C2D -3.9(19) . . . . ?
C15B N1BC C1BC C2BC 23(3) . . . . ?
C14B C13B C8BC C7BC -14(4) . . . . ?
C14B C13B C8BC C9BC 165(3) . . . . ?
N1_1 C1_1 C2_1 C3_1 -0.4(19) . . . . ?
N2_1 C6_1 C7_1 C8_1 2.6(17) . . . . ?
C1_1 N1_1 C5_1 C4_1 -2(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 1(3) . . . . ?
C1_1 C2_1 C3_1 C8_1 179.2(19) . . . . ?
C2_1 C3_1 C4_1 C5_1 -3(3) . . . . ?
C2_1 C3_1 C8_1 C7_1 -158.2(19) . . . . ?
C2_1 C3_1 C8_1 C9_1 20(2) . . . . ?
C3_1 C4_1 C5_1 N1_1 4(4) . . . . ?
C3_1 C8_1 C9_1 C10_1 -173(3) . . . . ?
C4_1 C3_1 C8_1 C7_1 20(2) . . . . ?
C4_1 C3_1 C8_1 C9_1 -163(2) . . . . ?
C5_1 N1_1 C1_1 C2_1 1(2) . . . . ?
C6_1 N2_1 C10_1 C9_1 -2(4) . . . . ?
C6_1 C7_1 C8_1 C3_1 172.2(16) . . . . ?
C6_1 C7_1 C8_1 C9_1 -6(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 5(4) . . . . ?
C8_1 C3_1 C4_1 C5_1 179(2) . . . . ?
C8_1 C9_1 C10_1 N2_1 -1(5) . . . . ?
C10_1 N2_1 C6_1 C7_1 1(2) . . . . ?
N1_2 C1_2 C2_2 C3_2 -5(2) . . . . ?
N2_2 C6_2 C7_2 C8_2 0.2(17) . . . . ?
C1_2 N1_2 C5_2 C4_2 -10(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 14(4) . . . . ?
C1_2 C2_2 C3_2 C8_2 -170(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -18(4) . . . . ?
C2_2 C3_2 C8_2 C7_2 -171(3) . . . . ?
C2_2 C3_2 C8_2 C9_2 7(3) . . . . ?
C3_2 C4_2 C5_2 N1_2 17(7) . . . . ?
C3_2 C8_2 C9_2 C10_2 -178(3) . . . . ?
C4_2 C3_2 C8_2 C7_2 6(3) . . . . ?
C4_2 C3_2 C8_2 C9_2 -177(3) . . . . ?
C5_2 N1_2 C1_2 C2_2 2(3) . . . . ?
C6_2 N2_2 C10_2 C9_2 -2(5) . . . . ?
C6_2 C7_2 C8_2 C3_2 177.4(19) . . . . ?
C6_2 C7_2 C8_2 C9_2 0(3) . . . . ?
C7_2 C8_2 C9_2 C10_2 -1(3) . . . . ?
C8_2 C3_2 C4_2 C5_2 166(4) . . . . ?
C8_2 C9_2 C10_2 N2_2 2(5) . . . . ?
C10_2 N2_2 C6_2 C7_2 1(2) . . . . ?
N1_3 C1_3 C2_3 C3_3 -2(2) . . . . ?
N2_3 C6_3 C7_3 C8_3 -3(2) . . . . ?
C1_3 N1_3 C5_3 C4_3 2(5) . . . . ?
C1_3 C2_3 C3_3 C4_3 5(4) . . . . ?
C1_3 C2_3 C3_3 C8_3 -173(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -4(5) . . . . ?
C2_3 C3_3 C8_3 C7_3 162(3) . . . . ?
C2_3 C3_3 C8_3 C9_3 -16(3) . . . . ?
C3_3 C4_3 C5_3 N1_3 1(6) . . . . ?
C3_3 C8_3 C9_3 C10_3 173(4) . . . . ?
C4_3 C3_3 C8_3 C7_3 -16(3) . . . . ?
C4_3 C3_3 C8_3 C9_3 165(3) . . . . ?
C5_3 N1_3 C1_3 C2_3 -1(3) . . . . ?
C6_3 N2_3 C10_3 C9_3 3(5) . . . . ?
C6_3 C7_3 C8_3 C3_3 -172(3) . . . . ?
C6_3 C7_3 C8_3 C9_3 6(3) . . . . ?
C7_3 C8_3 C9_3 C10_3 -5(4) . . . . ?
C8_3 C3_3 C4_3 C5_3 174(4) . . . . ?
C8_3 C9_3 C10_3 N2_3 1(6) . . . . ?
C10_3 N2_3 C6_3 C7_3 -2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.073
_oxdiff_exptl_absorpt_empirical_full_min 0.635
