#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:37:12 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/68/7246891.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7246891
loop_
_publ_author_name
'Wang, Jinling'
'Liu, Xiaohui'
'Chang, Zhihan'
'Xu, Na'
'Wang, Xiuli'
_publ_section_title
;
 Two new manganese-based phosphomolybdate compounds as electrochemical
 sensors for the highly sensitive trace determination of heavy metal
 Cr(vi) ions
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3953
_journal_page_last               3958
_journal_paper_doi               10.1039/D3CE00517H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'Mn3 Mo12 O66 P8, 4(C6 H10 N2)'
_chemical_formula_sum            'C24 H34 Mn3 Mo12 N8 O66 P8'
_chemical_formula_weight         3054.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2022-11-01 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                102.6370(10)
_cell_angle_beta                 106.00
_cell_angle_gamma                110.82
_cell_formula_units_Z            1
_cell_length_a                   11.9440(3)
_cell_length_b                   13.7940(4)
_cell_length_c                   14.6825(4)
_cell_measurement_reflns_used    9590
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     2033.94(10)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15066
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_min         1.542
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1461
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.057
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         10093
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0561P)²+13.2540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9100
_reflns_number_total             10093
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00517h2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7246890--7246891.cif.'
_cod_database_code               7246891
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
2. Restrained distances
 C9-C7
 1.5 with sigma of 0.01
 C18-C13
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C17 \\sim C16 \\sim C15 \\sim C14 \\sim C13: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3.8A
Uanis(O34) \\sim Ueq, Uanis(O35) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O33) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O32) \\sim Ueq, Uanis(O35) \\sim Ueq, Uanis(O34) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 N4, N3, C7, C9, C8, C10, C12, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C16, N5, C18, C13, C14, C17, C15, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O32(0.5) O33(0.5) O34(0.5) O35(0.5) N3(0.5) H3A(0.5) H3B(0.5)
 H3C(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8(0.5) C9(0.5) C10(0.5) H10(0.5)
 C11(0.5) H11(0.5) N4(0.5) H4(0.5) C12(0.5) H12(0.5) N5(0.5) H7C(0.5) H5A(0.5)
 H5B(0.5) C13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) N6(0.5) H6(0.5) C16(0.5)
 H16(0.5) C17(0.5) H17(0.5) C18(0.5) H18A(0.5) H18B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C7(H7A,H7B), C18(H18A,H18B)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4A), C5(H5), C6(H6A), C8(H8), C10(H10), C11(H11), N4(H4),
 C12(H12), C14(H14), C15(H15), N6(H6), C16(H16), C17(H17)
6.c Fitted hexagon refined as free rotating group:
 C8(C9,C10,C11,N4,C12), C13(C14,C15,N6,C16,C17)
6.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N3(H3A,H3B,H3C), N5(H7C,H5A,H5B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.15623(3) 0.93578(3) 0.82969(3) 0.01195(8) Uani 1 1 d . . . . .
Mo2 Mo 0.41560(3) 1.17315(3) 0.84493(3) 0.01251(8) Uani 1 1 d . . . . .
Mo3 Mo 0.17676(4) 0.75231(3) 0.81519(3) 0.01320(8) Uani 1 1 d . . . . .
Mo4 Mo 0.65278(3) 0.91307(3) 0.81777(3) 0.01268(8) Uani 1 1 d . . . . .
Mo5 Mo 0.62504(3) 1.16144(3) 0.83811(3) 0.01289(8) Uani 1 1 d . . . . .
Mo6 Mo 0.46145(4) 0.73893(3) 0.80594(3) 0.01376(8) Uani 1 1 d . . . . .
Mn1 Mn 0.500000 1.000000 1.000000 0.01460(18) Uani 1 2 d S . P . .
Mn2 Mn 0.13394(7) 0.87523(6) 0.48623(5) 0.01853(15) Uani 1 1 d . . . . .
P1 P 0.35525(10) 0.90974(9) 0.70824(8) 0.01066(19) Uani 1 1 d . . . . .
P2 P 0.12144(11) 1.07103(10) 0.67164(9) 0.0156(2) Uani 1 1 d . . . . .
P3 P 0.76349(11) 1.07288(10) 0.69465(9) 0.0160(2) Uani 1 1 d . . . . .
O1 O 0.5324(3) 0.7740(3) 0.7070(2) 0.0189(7) Uani 1 1 d . . . . .
O2 O 0.0719(3) 0.7942(3) 0.7202(2) 0.0168(6) Uani 1 1 d . . . . .
O3 O 0.5308(3) 1.1244(3) 0.9266(2) 0.0143(6) Uani 1 1 d . . . . .
O4 O 0.5546(3) 0.8910(3) 0.9061(2) 0.0140(6) Uani 1 1 d . . . . .
O5 O 0.2899(3) 0.9045(3) 0.9137(2) 0.0136(6) Uani 1 1 d . . . . .
O6 O 0.7354(3) 1.0837(3) 0.8989(2) 0.0153(6) Uani 1 1 d . . . . .
O7 O 0.2838(3) 1.1064(3) 0.9130(2) 0.0147(6) Uani 1 1 d . . . . .
O8 O 0.3024(3) 0.9849(3) 0.7598(2) 0.0126(6) Uani 1 1 d . . . . .
O9 O 0.3215(3) 0.8074(3) 0.7424(2) 0.0140(6) Uani 1 1 d . . . . .
O10 O 0.3283(3) 0.7128(3) 0.8784(2) 0.0164(6) Uani 1 1 d . . . . .
O11 O 0.2979(3) 0.8752(3) 0.5947(2) 0.0195(7) Uani 1 1 d . . . . .
O12 O 0.5049(3) 0.9738(3) 0.7518(2) 0.0143(6) Uani 1 1 d . . . . .
O13 O 0.2548(3) 1.1669(3) 0.7438(3) 0.0203(7) Uani 1 1 d . . . . .
O14 O 0.7132(3) 0.9616(3) 0.7116(3) 0.0214(7) Uani 1 1 d . . . . .
O15 O 0.1114(3) 0.6073(3) 0.6999(3) 0.0253(8) Uani 1 1 d . . . . .
O16 O 0.0271(3) 1.1248(3) 0.6468(3) 0.0200(7) Uani 1 1 d . . . . .
O17 O 0.4857(3) 1.1709(3) 0.7412(3) 0.0180(6) Uani 1 1 d . . . . .
O18 O 0.0692(3) 0.9931(3) 0.7269(3) 0.0192(7) Uani 1 1 d . . . . .
O19 O 0.3166(4) 0.6012(3) 0.6878(3) 0.0268(8) Uani 1 1 d . . . . .
O20 O 0.7408(3) 1.0490(3) 0.5834(2) 0.0215(7) Uani 1 1 d . . . . .
O21 O 0.6901(3) 1.1386(3) 0.7231(3) 0.0214(7) Uani 1 1 d . . . . .
O22 O 0.9102(3) 1.1427(3) 0.7614(3) 0.0217(7) Uani 1 1 d . . . . .
O23 O 0.4763(4) 1.3073(3) 0.9163(3) 0.0240(7) Uani 1 1 d . . . . .
O24 O 0.0583(3) 0.9273(3) 0.8946(3) 0.0213(7) Uani 1 1 d . . . . .
O25 O 0.7368(3) 1.2927(3) 0.9071(3) 0.0255(8) Uani 1 1 d . . . . .
O26 O 0.7800(3) 0.8928(3) 0.8773(3) 0.0246(7) Uani 1 1 d . . . . .
O27 O 0.0842(4) 0.6976(3) 0.8757(3) 0.0235(7) Uani 1 1 d . . . . .
O28 O 0.5409(4) 0.6743(3) 0.8604(3) 0.0272(8) Uani 1 1 d . . . . .
O29 O 0.1275(4) 1.0134(4) 0.5751(3) 0.0307(9) Uani 1 1 d . . . . .
O30 O -0.0107(5) 0.7591(4) 0.5237(3) 0.0410(11) Uani 1 1 d . . . . .
O31 O 0.0894(5) 0.7138(4) 0.3676(4) 0.0434(11) Uani 1 1 d . . . . .
N1 N 0.0545(6) 0.1414(4) 0.9409(4) 0.0377(12) Uani 1 1 d . . . . .
H1A H 0.000469 0.132958 0.880952 0.045 Uiso 1 1 calc R U . . .
H1B H 0.014416 0.089221 0.962748 0.045 Uiso 1 1 calc R U . . .
H1C H 0.124137 0.135635 0.934741 0.045 Uiso 1 1 calc R U . . .
N2 N 0.2264(7) 0.5116(5) 0.9058(5) 0.0501(15) Uani 1 1 d . . . . .
H2 H 0.254860 0.567246 0.887053 0.060 Uiso 1 1 calc R U . . .
C1 C 0.1396(6) 0.3414(5) 0.9714(5) 0.0323(12) Uani 1 1 d . . . . .
C2 C 0.0943(9) 0.2498(6) 1.0128(6) 0.0475(18) Uani 1 1 d . . . . .
H2A H 0.164134 0.263783 1.074162 0.057 Uiso 1 1 calc R U . . .
H2B H 0.021774 0.250247 1.030221 0.057 Uiso 1 1 calc R U . . .
C3 C 0.0627(7) 0.3910(6) 0.9408(7) 0.0469(17) Uani 1 1 d . . . . .
H3 H -0.019661 0.366954 0.942574 0.056 Uiso 1 1 calc R U . . .
C4 C 0.1088(9) 0.4769(7) 0.9075(7) 0.058(2) Uani 1 1 d . . . . .
H4A H 0.056973 0.510893 0.885993 0.069 Uiso 1 1 calc R U . . .
C5 C 0.3008(7) 0.4635(6) 0.9320(6) 0.0500(18) Uani 1 1 d . . . . .
H5 H 0.381774 0.488341 0.927740 0.060 Uiso 1 1 calc R U . . .
C6 C 0.2609(7) 0.3779(7) 0.9654(6) 0.0474(17) Uani 1 1 d . . . . .
H6A H 0.314045 0.344075 0.983959 0.057 Uiso 1 1 calc R U . . .
P4 P 0.17200(15) 0.54580(16) 0.64597(15) 0.0500(6) Uani 1 1 d . . . . .
O32 O 0.0932(9) 0.4763(8) 0.5445(7) 0.0379(19) Uani 0.5 1 d . U P A 1
O33 O 0.1572(10) 0.4379(8) 0.6938(9) 0.047(2) Uani 0.5 1 d . U P A 1
O34 O 0.1104(14) 0.4328(12) 0.6130(11) 0.070(3) Uani 0.5 1 d . U P A 2
O35 O 0.1541(12) 0.5877(11) 0.5428(10) 0.064(3) Uani 0.5 1 d . U P A 2
N3 N 0.4808(11) 0.8876(11) 0.4708(9) 0.051(3) Uani 0.5 1 d . . P . .
H3A H 0.410633 0.889137 0.430983 0.061 Uiso 0.5 1 calc R U P . .
H3B H 0.545380 0.912851 0.450141 0.061 Uiso 0.5 1 calc R U P . .
H3C H 0.504327 0.930122 0.534299 0.061 Uiso 0.5 1 calc R U P . .
C7 C 0.4521(18) 0.7770(17) 0.4658(15) 0.066(4) Uani 0.5 1 d D . P . .
H7A H 0.361180 0.730062 0.422795 0.079 Uiso 0.5 1 calc R U P . .
H7B H 0.464343 0.774252 0.533109 0.079 Uiso 0.5 1 calc R U P . .
C8 C 0.4756(8) 0.6304(11) 0.3451(12) 0.108(9) Uani 0.5 1 d G . P . .
H8 H 0.385709 0.589749 0.315379 0.130 Uiso 0.5 1 calc R U P . .
C9 C 0.5323(11) 0.7295(10) 0.4263(10) 0.060(3) Uani 0.5 1 d DG . P . .
C10 C 0.6667(11) 0.7903(8) 0.4707(8) 0.073(5) Uani 0.5 1 d G . P . .
H10 H 0.704597 0.856631 0.525071 0.088 Uiso 0.5 1 calc R U P . .
C11 C 0.7444(8) 0.7521(9) 0.4340(9) 0.058(3) Uani 0.5 1 d G . P . .
H11 H 0.834345 0.792757 0.463716 0.069 Uiso 0.5 1 calc R U P . .
N4 N 0.6878(10) 0.6530(9) 0.3528(9) 0.061(3) Uani 0.5 1 d G U P . .
H4 H 0.735861 0.629306 0.330044 0.074 Uiso 0.5 1 calc R U P . .
C12 C 0.5534(11) 0.5922(9) 0.3083(10) 0.108(10) Uani 0.5 1 d G . P . .
H12 H 0.515458 0.525874 0.254023 0.130 Uiso 0.5 1 calc R U P . .
N5 N 0.373(2) 0.7298(19) 0.491(2) 0.121(9) Uani 0.5 1 d . . P . .
H7C H 0.411118 0.747159 0.449021 0.145 Uiso 0.5 1 calc R U P . .
H5A H 0.432283 0.737721 0.548380 0.145 Uiso 0.5 1 calc R U P . .
H5B H 0.336797 0.774417 0.505107 0.145 Uiso 0.5 1 calc R U P . .
C13 C 0.3197(16) 0.5365(12) 0.4241(16) 0.104(5) Uani 0.5 1 d DG U P . .
C14 C 0.2210(12) 0.4307(14) 0.3647(16) 0.106(5) Uani 0.5 1 d G U P . .
H14 H 0.134555 0.417613 0.346862 0.127 Uiso 0.5 1 calc R U P . .
C15 C 0.2516(13) 0.3445(11) 0.3320(14) 0.113(5) Uani 0.5 1 d G U P . .
H15 H 0.185557 0.273779 0.292281 0.135 Uiso 0.5 1 calc R U P . .
N6 N 0.3808(15) 0.3641(11) 0.3587(13) 0.102(6) Uani 0.5 1 d G . P . .
H6 H 0.399673 0.310821 0.338430 0.123 Uiso 0.5 1 calc R U P . .
C16 C 0.4794(11) 0.4699(13) 0.4180(14) 0.109(5) Uani 0.5 1 d G U P . .
H16 H 0.565867 0.483018 0.435867 0.130 Uiso 0.5 1 calc R U P . .
C17 C 0.4489(14) 0.5561(10) 0.4507(14) 0.110(5) Uani 0.5 1 d G U P . .
H17 H 0.514868 0.626854 0.490448 0.132 Uiso 0.5 1 calc R U P . .
C18 C 0.286(3) 0.6298(19) 0.450(3) 0.109(8) Uani 0.5 1 d D . P . .
H18A H 0.224005 0.624448 0.388594 0.130 Uiso 0.5 1 calc R U P . .
H18B H 0.240714 0.616586 0.495304 0.130 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Mo1 Mo3 47.91(10) . . ?
O2 Mo1 O5 95.56(13) . . ?
O2 Mo1 O7 158.55(13) . . ?
O2 Mo1 O8 85.85(13) . . ?
O2 Mo1 O18 86.48(14) . . ?
O5 Mo1 Mo3 48.93(9) . . ?
O5 Mo1 O7 86.60(13) . . ?
O5 Mo1 O8 81.02(12) . . ?
O5 Mo1 O18 159.91(13) . . ?
O7 Mo1 Mo3 134.70(9) . . ?
O7 Mo1 O8 73.38(12) . . ?
O8 Mo1 Mo3 89.22(8) . . ?
O18 Mo1 Mo3 133.83(10) . . ?
O18 Mo1 O7 84.45(13) . . ?
O18 Mo1 O8 79.20(12) . . ?
O24 Mo1 Mo3 101.11(12) . . ?
O24 Mo1 O2 105.38(16) . . ?
O24 Mo1 O5 101.30(15) . . ?
O24 Mo1 O7 95.05(15) . . ?
O24 Mo1 O8 168.13(15) . . ?
O24 Mo1 O18 97.38(15) . . ?
O3 Mo2 Mo5 49.05(9) . . ?
O3 Mo2 O7 86.53(12) . . ?
O3 Mo2 O8 80.45(12) . . ?
O3 Mo2 O13 160.19(14) . . ?
O7 Mo2 Mo5 134.49(9) . . ?
O7 Mo2 O8 71.96(11) . . ?
O8 Mo2 Mo5 88.87(7) . . ?
O13 Mo2 Mo5 135.39(10) . . ?
O13 Mo2 O7 82.77(13) . . ?
O13 Mo2 O8 80.40(13) . . ?
O17 Mo2 Mo5 47.98(10) . . ?
O17 Mo2 O3 95.33(13) . . ?
O17 Mo2 O7 155.35(14) . . ?
O17 Mo2 O8 84.08(13) . . ?
O17 Mo2 O13 87.70(14) . . ?
O23 Mo2 Mo5 100.83(13) . . ?
O23 Mo2 O3 102.04(16) . . ?
O23 Mo2 O7 97.44(16) . . ?
O23 Mo2 O8 169.06(15) . . ?
O23 Mo2 O13 95.86(16) . . ?
O23 Mo2 O17 106.14(17) . . ?
O2 Mo3 Mo1 47.88(10) . . ?
O2 Mo3 O5 95.44(13) . . ?
O2 Mo3 O9 84.61(13) . . ?
O2 Mo3 O10 157.15(13) . . ?
O2 Mo3 O15 87.49(15) . . ?
O5 Mo3 Mo1 48.83(9) . . ?
O5 Mo3 O9 81.16(12) . . ?
O5 Mo3 O10 86.79(13) . . ?
O5 Mo3 O15 161.00(14) . . ?
O9 Mo3 Mo1 88.38(8) . . ?
O10 Mo3 Mo1 134.53(9) . . ?
O10 Mo3 O9 73.24(12) . . ?
O15 Mo3 Mo1 134.96(12) . . ?
O15 Mo3 O9 80.43(13) . . ?
O15 Mo3 O10 83.44(14) . . ?
O27 Mo3 Mo1 101.29(12) . . ?
O27 Mo3 O2 105.36(16) . . ?
O27 Mo3 O5 101.57(16) . . ?
O27 Mo3 O9 169.23(15) . . ?
O27 Mo3 O10 96.41(15) . . ?
O27 Mo3 O15 95.71(17) . . ?
O1 Mo4 Mo6 48.01(10) . . ?
O1 Mo4 O4 95.51(14) . . ?
O1 Mo4 O6 156.58(13) . . ?
O1 Mo4 O12 84.23(13) . . ?
O1 Mo4 O14 85.13(15) . . ?
O4 Mo4 Mo6 48.90(9) . . ?
O4 Mo4 O6 87.19(13) . . ?
O4 Mo4 O12 80.63(12) . . ?
O4 Mo4 O14 159.75(13) . . ?
O6 Mo4 Mo6 135.01(9) . . ?
O6 Mo4 O12 73.23(12) . . ?
O12 Mo4 Mo6 88.14(8) . . ?
O14 Mo4 Mo6 132.62(11) . . ?
O14 Mo4 O6 84.51(13) . . ?
O14 Mo4 O12 79.30(13) . . ?
O26 Mo4 Mo6 100.69(13) . . ?
O26 Mo4 O1 105.64(17) . . ?
O26 Mo4 O4 101.05(15) . . ?
O26 Mo4 O6 96.60(16) . . ?
O26 Mo4 O12 169.67(16) . . ?
O26 Mo4 O14 98.23(16) . . ?
O3 Mo5 Mo2 48.90(9) . . ?
O3 Mo5 O6 86.64(12) . . ?
O3 Mo5 O12 81.00(12) . . ?
O3 Mo5 O21 159.19(14) . . ?
O6 Mo5 Mo2 134.57(9) . . ?
O6 Mo5 O12 72.73(12) . . ?
O12 Mo5 Mo2 89.11(8) . . ?
O17 Mo5 Mo2 47.81(10) . . ?
O17 Mo5 O3 95.02(13) . . ?
O17 Mo5 O6 156.02(14) . . ?
O17 Mo5 O12 83.88(13) . . ?
O17 Mo5 O21 85.30(14) . . ?
O21 Mo5 Mo2 132.70(10) . . ?
O21 Mo5 O6 84.88(13) . . ?
O21 Mo5 O12 78.35(13) . . ?
O25 Mo5 Mo2 100.96(13) . . ?
O25 Mo5 O3 102.39(16) . . ?
O25 Mo5 O6 96.98(16) . . ?
O25 Mo5 O12 169.09(15) . . ?
O25 Mo5 O17 105.97(17) . . ?
O25 Mo5 O21 97.48(17) . . ?
O1 Mo6 Mo4 48.18(10) . . ?
O1 Mo6 O4 95.84(13) . . ?
O1 Mo6 O9 85.52(13) . . ?
O1 Mo6 O10 157.74(13) . . ?
O1 Mo6 O19 85.71(16) . . ?
O4 Mo6 Mo4 49.06(9) . . ?
O4 Mo6 O9 80.91(12) . . ?
O4 Mo6 O10 85.69(13) . . ?
O4 Mo6 O19 159.60(14) . . ?
O9 Mo6 Mo4 89.34(8) . . ?
O10 Mo6 Mo4 133.88(9) . . ?
O10 Mo6 O9 72.76(12) . . ?
O19 Mo6 Mo4 133.37(12) . . ?
O19 Mo6 O9 78.93(13) . . ?
O19 Mo6 O10 85.39(14) . . ?
O28 Mo6 Mo4 101.30(14) . . ?
O28 Mo6 O1 105.24(17) . . ?
O28 Mo6 O4 102.24(17) . . ?
O28 Mo6 O9 168.26(16) . . ?
O28 Mo6 O10 96.07(16) . . ?
O28 Mo6 O19 96.92(18) . . ?
O3 Mn1 O3 180.0 2_677 . ?
O3 Mn1 O4 83.39(12) . 2_677 ?
O3 Mn1 O4 96.61(12) . . ?
O3 Mn1 O4 83.39(12) 2_677 . ?
O3 Mn1 O4 96.61(12) 2_677 2_677 ?
O4 Mn1 O4 180.0 2_677 . ?
O5 Mn1 O3 96.77(11) 2_677 2_677 ?
O5 Mn1 O3 83.23(12) 2_677 . ?
O5 Mn1 O3 96.77(11) . . ?
O5 Mn1 O3 83.23(12) . 2_677 ?
O5 Mn1 O4 84.24(12) . 2_677 ?
O5 Mn1 O4 95.76(12) 2_677 2_677 ?
O5 Mn1 O4 95.76(12) . . ?
O5 Mn1 O4 84.24(12) 2_677 . ?
O5 Mn1 O5 180.00(12) . 2_677 ?
O11 Mn2 O16 171.62(12) . 2_576 ?
O11 Mn2 O30 94.55(16) . . ?
O11 Mn2 O31 93.68(17) . . ?
O20 Mn2 O11 88.70(13) 2_676 . ?
O20 Mn2 O16 83.73(13) 2_676 2_576 ?
O20 Mn2 O30 165.05(16) 2_676 . ?
O20 Mn2 O31 84.04(16) 2_676 . ?
O29 Mn2 O11 99.33(15) . . ?
O29 Mn2 O16 85.71(14) . 2_576 ?
O29 Mn2 O20 101.21(16) . 2_676 ?
O29 Mn2 O30 92.67(18) . . ?
O29 Mn2 O31 166.03(18) . . ?
O30 Mn2 O16 91.88(16) . 2_576 ?
O30 Mn2 O31 81.19(17) . . ?
O31 Mn2 O16 81.99(16) . 2_576 ?
O9 P1 O8 106.90(17) . . ?
O11 P1 O8 111.68(18) . . ?
O11 P1 O9 111.3(2) . . ?
O11 P1 O12 111.80(19) . . ?
O12 P1 O8 107.93(18) . . ?
O12 P1 O9 106.91(17) . . ?
O13 P2 O16 106.1(2) . . ?
O13 P2 O18 109.99(19) . . ?
O18 P2 O16 106.46(19) . . ?
O29 P2 O13 111.0(2) . . ?
O29 P2 O16 108.9(2) . . ?
O29 P2 O18 114.0(2) . . ?
O14 P3 O22 109.8(2) . . ?
O20 P3 O14 108.4(2) . . ?
O20 P3 O21 109.2(2) . . ?
O20 P3 O22 110.37(19) . . ?
O21 P3 O14 110.38(19) . . ?
O21 P3 O22 108.7(2) . . ?
Mo6 O1 Mo4 83.81(13) . . ?
Mo1 O2 Mo3 84.21(13) . . ?
Mo2 O3 Mo5 82.05(12) . . ?
Mo2 O3 Mn1 134.12(16) . . ?
Mo5 O3 Mn1 134.00(16) . . ?
Mo4 O4 Mn1 133.36(16) . . ?
Mo6 O4 Mo4 82.04(12) . . ?
Mo6 O4 Mn1 134.91(15) . . ?
Mo1 O5 Mo3 82.24(12) . . ?
Mo1 O5 Mn1 133.77(16) . . ?
Mo3 O5 Mn1 134.06(16) . . ?
Mo4 O6 Mo5 113.16(14) . . ?
Mo1 O7 Mo2 111.79(14) . . ?
Mo1 O8 Mo2 102.09(12) . . ?
P1 O8 Mo1 126.79(17) . . ?
P1 O8 Mo2 125.67(17) . . ?
Mo3 O9 Mo6 100.86(12) . . ?
P1 O9 Mo3 126.51(17) . . ?
P1 O9 Mo6 126.14(17) . . ?
Mo3 O10 Mo6 112.33(14) . . ?
P1 O11 Mn2 135.1(2) . . ?
Mo4 O12 Mo5 100.11(12) . . ?
P1 O12 Mo4 127.64(18) . . ?
P1 O12 Mo5 125.92(17) . . ?
P2 O13 Mo2 132.9(2) . . ?
P3 O14 Mo4 134.1(2) . . ?
P4 O15 Mo3 136.5(2) . . ?
P2 O16 Mn2 142.8(2) . 2_576 ?
Mo2 O17 Mo5 84.21(13) . . ?
P2 O18 Mo1 133.1(2) . . ?
P4 O19 Mo6 136.5(2) . . ?
P3 O20 Mn2 130.1(2) . 2_676 ?
P3 O21 Mo5 133.0(2) . . ?
P2 O29 Mn2 148.2(3) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
C4 N2 H2 119.1 . . ?
C5 N2 H2 119.1 . . ?
C5 N2 C4 121.8(7) . . ?
C3 C1 C2 120.5(6) . . ?
C3 C1 C6 118.8(6) . . ?
C6 C1 C2 120.7(6) . . ?
N1 C2 C1 112.3(5) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C1 C3 H3 120.4 . . ?
C1 C3 C4 119.1(7) . . ?
C4 C3 H3 120.4 . . ?
N2 C4 C3 120.3(7) . . ?
N2 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
N2 C5 H5 119.6 . . ?
N2 C5 C6 120.8(7) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6A 120.5 . . ?
C5 C6 C1 119.1(7) . . ?
C5 C6 H6A 120.5 . . ?
O15 P4 O33 103.0(4) . . ?
O15 P4 O35 99.1(5) . . ?
O19 P4 O15 114.4(2) . . ?
O19 P4 O33 96.0(4) . . ?
O19 P4 O35 95.0(5) . . ?
O32 P4 O15 115.4(4) . . ?
O32 P4 O19 124.3(4) . . ?
O32 P4 O33 95.6(6) . . ?
O34 P4 O15 116.5(6) . . ?
O34 P4 O19 118.1(6) . . ?
O34 P4 O35 109.1(8) . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C7 N3 H3A 109.5 . . ?
C7 N3 H3B 109.5 . . ?
C7 N3 H3C 109.5 . . ?
N3 C7 H7A 108.4 . . ?
N3 C7 H7B 108.4 . . ?
N3 C7 C9 115.3(15) . . ?
H7A C7 H7B 107.5 . . ?
C9 C7 H7A 108.4 . . ?
C9 C7 H7B 108.4 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C12 120.0 . . ?
C12 C8 H8 120.0 . . ?
C8 C9 C7 122.0(12) . . ?
C8 C9 C10 120.0 . . ?
C10 C9 C7 118.0(11) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 N4 120.0 . . ?
N4 C11 H11 120.0 . . ?
C11 N4 H4 120.0 . . ?
C12 N4 C11 120.0 . . ?
C12 N4 H4 120.0 . . ?
C8 C12 H12 120.0 . . ?
N4 C12 C8 120.0 . . ?
N4 C12 H12 120.0 . . ?
H7C N5 H5A 109.5 . . ?
H7C N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
C18 N5 H7C 109.5 . . ?
C18 N5 H5A 109.5 . . ?
C18 N5 H5B 109.5 . . ?
C14 C13 C17 120.0 . . ?
C14 C13 C18 119.4(16) . . ?
C17 C13 C18 120.3(16) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
N6 C15 C14 120.0 . . ?
N6 C15 H15 120.0 . . ?
C15 N6 H6 120.0 . . ?
C15 N6 C16 120.0 . . ?
C16 N6 H6 120.0 . . ?
N6 C16 H16 120.0 . . ?
N6 C16 C17 100.0(19) . 2_666 ?
C17 C16 N6 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 H16 67.3 2_666 . ?
C17 C16 C17 102.3(18) . 2_666 ?
C13 C17 H17 120.0 . . ?
C16 C17 C13 120.0 . . ?
C16 C17 H17 120.0 . . ?
N5 C18 C13 121(2) . . ?
N5 C18 H18A 107.0 . . ?
N5 C18 H18B 107.0 . . ?
C13 C18 H18A 107.0 . . ?
C13 C18 H18B 107.0 . . ?
H18A C18 H18B 106.7 . . ?
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 Mo3 2.5970(5) . ?
Mo1 O2 1.936(3) . ?
Mo1 O5 1.973(3) . ?
Mo1 O7 2.126(3) . ?
Mo1 O8 2.239(3) . ?
Mo1 O18 2.055(3) . ?
Mo1 O24 1.690(3) . ?
Mo2 Mo5 2.5908(5) . ?
Mo2 O3 1.971(3) . ?
Mo2 O7 2.136(3) . ?
Mo2 O8 2.299(3) . ?
Mo2 O13 2.038(3) . ?
Mo2 O17 1.929(3) . ?
Mo2 O23 1.682(4) . ?
Mo3 O2 1.937(3) . ?
Mo3 O5 1.976(3) . ?
Mo3 O9 2.269(3) . ?
Mo3 O10 2.106(3) . ?
Mo3 O15 2.038(4) . ?
Mo3 O27 1.680(3) . ?
Mo4 Mo6 2.5921(5) . ?
Mo4 O1 1.943(3) . ?
Mo4 O4 1.977(3) . ?
Mo4 O6 2.099(3) . ?
Mo4 O12 2.285(3) . ?
Mo4 O14 2.032(3) . ?
Mo4 O26 1.682(3) . ?
Mo5 O3 1.976(3) . ?
Mo5 O6 2.111(3) . ?
Mo5 O12 2.299(3) . ?
Mo5 O17 1.934(3) . ?
Mo5 O21 2.054(3) . ?
Mo5 O25 1.680(4) . ?
Mo6 O1 1.938(3) . ?
Mo6 O4 1.972(3) . ?
Mo6 O9 2.282(3) . ?
Mo6 O10 2.117(3) . ?
Mo6 O19 2.044(4) . ?
Mo6 O28 1.682(4) . ?
Mn1 O3 2.195(3) . ?
Mn1 O3 2.195(3) 2_677 ?
Mn1 O4 2.207(3) . ?
Mn1 O4 2.207(3) 2_677 ?
Mn1 O5 2.192(3) 2_677 ?
Mn1 O5 2.192(3) . ?
Mn2 O11 2.157(3) . ?
Mn2 O16 2.333(3) 2_576 ?
Mn2 O20 2.140(3) 2_676 ?
Mn2 O29 2.101(4) . ?
Mn2 O30 2.190(4) . ?
Mn2 O31 2.286(5) . ?
P1 O8 1.559(3) . ?
P1 O9 1.557(3) . ?
P1 O11 1.505(3) . ?
P1 O12 1.545(3) . ?
P2 O13 1.539(4) . ?
P2 O16 1.562(3) . ?
P2 O18 1.545(3) . ?
P2 O29 1.500(4) . ?
P3 O14 1.541(4) . ?
P3 O20 1.518(3) . ?
P3 O21 1.538(4) . ?
P3 O22 1.549(4) . ?
O15 P4 1.527(4) . ?
O19 P4 1.488(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C2 1.450(9) . ?
N2 H2 0.8600 . ?
N2 C4 1.323(11) . ?
N2 C5 1.312(10) . ?
C1 C2 1.514(9) . ?
C1 C3 1.366(9) . ?
C1 C6 1.390(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.372(10) . ?
C4 H4A 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.358(11) . ?
C6 H6A 0.9300 . ?
P4 O32 1.409(9) . ?
P4 O33 1.755(10) . ?
P4 O34 1.365(14) . ?
P4 O35 1.722(13) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C7 1.42(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C9 1.506(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C8 C12 1.3900 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 N4 1.3900 . ?
N4 H4 0.8600 . ?
N4 C12 1.3900 . ?
C12 H12 0.9300 . ?
N5 H7C 0.8900 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 C18 1.27(3) . ?
C13 C14 1.3900 . ?
C13 C17 1.3900 . ?
C13 C18 1.483(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 N6 1.3900 . ?
N6 H6 0.8600 . ?
N6 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C16 C17 2.05(4) 2_666 ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo3 O15 P4 O19 2.4(5) . . . . ?
Mo3 O15 P4 O32 -152.1(5) . . . . ?
Mo3 O15 P4 O33 105.2(5) . . . . ?
Mo3 O15 P4 O34 145.9(8) . . . . ?
Mo3 O15 P4 O35 -97.4(6) . . . . ?
Mo6 O19 P4 O15 3.4(5) . . . . ?
Mo6 O19 P4 O32 155.2(5) . . . . ?
Mo6 O19 P4 O33 -103.8(5) . . . . ?
Mo6 O19 P4 O34 -139.5(8) . . . . ?
Mo6 O19 P4 O35 105.7(6) . . . . ?
O8 P1 O9 Mo3 15.6(3) . . . . ?
O8 P1 O9 Mo6 -130.6(2) . . . . ?
O8 P1 O11 Mn2 -15.7(4) . . . . ?
O8 P1 O12 Mo4 129.3(2) . . . . ?
O8 P1 O12 Mo5 -17.0(3) . . . . ?
O9 P1 O8 Mo1 -16.8(3) . . . . ?
O9 P1 O8 Mo2 132.3(2) . . . . ?
O9 P1 O11 Mn2 103.7(3) . . . . ?
O9 P1 O12 Mo4 14.6(3) . . . . ?
O9 P1 O12 Mo5 -131.7(2) . . . . ?
O11 P1 O8 Mo1 105.2(2) . . . . ?
O11 P1 O8 Mo2 -105.7(2) . . . . ?
O11 P1 O9 Mo3 -106.6(2) . . . . ?
O11 P1 O9 Mo6 107.2(2) . . . . ?
O11 P1 O12 Mo4 -107.5(2) . . . . ?
O11 P1 O12 Mo5 106.2(2) . . . . ?
O12 P1 O8 Mo1 -131.5(2) . . . . ?
O12 P1 O8 Mo2 17.6(3) . . . . ?
O12 P1 O9 Mo3 131.0(2) . . . . ?
O12 P1 O9 Mo6 -15.2(3) . . . . ?
O12 P1 O11 Mn2 -136.8(3) . . . . ?
O13 P2 O16 Mn2 134.1(3) . . . 2_576 ?
O13 P2 O18 Mo1 -39.0(3) . . . . ?
O13 P2 O29 Mn2 104.0(5) . . . . ?
O14 P3 O20 Mn2 -136.0(3) . . . 2_676 ?
O14 P3 O21 Mo5 39.2(4) . . . . ?
O16 P2 O13 Mo2 158.9(3) . . . . ?
O16 P2 O18 Mo1 -153.5(3) . . . . ?
O16 P2 O29 Mn2 -139.6(5) . . . . ?
O18 P2 O13 Mo2 44.1(3) . . . . ?
O18 P2 O16 Mn2 -108.7(3) . . . 2_576 ?
O18 P2 O29 Mn2 -20.9(6) . . . . ?
O20 P3 O14 Mo4 -157.0(3) . . . . ?
O20 P3 O21 Mo5 158.2(3) . . . . ?
O21 P3 O14 Mo4 -37.4(4) . . . . ?
O21 P3 O20 Mn2 103.7(3) . . . 2_676 ?
O22 P3 O14 Mo4 82.4(3) . . . . ?
O22 P3 O20 Mn2 -15.8(4) . . . 2_676 ?
O22 P3 O21 Mo5 -81.3(3) . . . . ?
O29 P2 O13 Mo2 -83.0(3) . . . . ?
O29 P2 O16 Mn2 14.6(4) . . . 2_576 ?
O29 P2 O18 Mo1 86.4(3) . . . . ?
N2 C5 C6 C1 0.1(12) . . . . ?
C1 C3 C4 N2 -0.5(13) . . . . ?
C2 C1 C3 C4 177.4(8) . . . . ?
C2 C1 C6 C5 -177.1(7) . . . . ?
C3 C1 C2 N1 105.3(8) . . . . ?
C3 C1 C6 C5 1.8(11) . . . . ?
C4 N2 C5 C6 -2.2(13) . . . . ?
C5 N2 C4 C3 2.5(14) . . . . ?
C6 C1 C2 N1 -75.7(9) . . . . ?
C6 C1 C3 C4 -1.6(12) . . . . ?
N3 C7 C9 C8 -125.5(14) . . . . ?
N3 C7 C9 C10 52(2) . . . . ?
C7 C9 C10 C11 -177.3(14) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C12 N4 0.0 . . . . ?
C9 C10 C11 N4 0.0 . . . . ?
C10 C11 N4 C12 0.0 . . . . ?
C11 N4 C12 C8 0.0 . . . . ?
C12 C8 C9 C7 177.2(15) . . . . ?
C12 C8 C9 C10 0.0 . . . . ?
C13 C14 C15 N6 0.0 . . . . ?
C14 C13 C17 C16 0.0 . . . . ?
C14 C13 C18 N5 -169(3) . . . . ?
C14 C15 N6 C16 0.0 . . . . ?
C15 N6 C16 C17 0.0 . . . . ?
C15 N6 C16 C17 110.6(19) . . . 2_666 ?
N6 C16 C17 C13 0.0 . . . . ?
C17 C13 C14 C15 0.0 . . . . ?
C17 C13 C18 N5 5(4) . . . . ?
C17 C16 C17 C13 -109(2) 2_666 . . . ?
C18 C13 C14 C15 174(2) . . . . ?
C18 C13 C17 C16 -174(2) . . . . ?
