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

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

data_global
_database_code_depnum_ccdc_archive 'CCDC 2213408'
loop_
_audit_author_name
_audit_author_address
'Takuya Sasaki'
;Nagoya University
Japan
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
#===============================================================================

# 1. GLOBAL DATA

loop_
_audit_conform.dict_name
_audit_conform.dict_version
_audit_conform.dict_location
cif_core.dic . ftp://ftp.iucr.org/pub/cif_core.dic
cif_pd.dic . ftp://ftp.iucr.org/pub/cif_pd.dic

_audit_creation_method           
; from .lst and *.dst using lst2cif (Dilanian and Izumi, 2011)
;
_audit_creation_date             2022-04-12


#===============================================================================

# If more than one structure is reported, sections 5-9 should be completed
# per structure. For each data set, replace the '?' in the data_? line below
# by a unique identifier.

#===============================================================================


# 5. CHEMICAL DATA

_chemical_name_systematic        'molybdenum nitride'
_chemical_name_common            Mo3N5
# Get _chemical_formula_moiety using checkCIF
_chemical_formula_moiety         'Mo3 N5'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'Mo3 N5'
_chemical_formula_weight         357.914
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6532 0.7734 'International Tables for Crystallography, Vol. C'
N N 0.0026 0.0037 'International Tables for Crystallography, Vol. C'

#===============================================================================
# 6. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
_space_group_IT_number           63

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x,y,-z+1/2
4 x,-y,-z
5 -x,-y,-z
6 x,y,-z+1/2
7 x,-y,z+1/2
8 -x,y,z
9 x+1/2,y+1/2,z
10 -x+1/2,-y+1/2,z+1/2
11 -x+1/2,y+1/2,-z+1/2
12 x+1/2,-y+1/2,-z
13 -x+1/2,-y+1/2,-z
14 x+1/2,y+1/2,-z+1/2
15 x+1/2,-y+1/2,z+1/2
16 -x+1/2,y+1/2,z

_cell_length_a                   2.86201(2)
_cell_length_b                   7.07401(6)
_cell_length_c                   14.5969(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     295.527(4)
# If checkCIF gives a different Z value, change both
# _chemical_formula_sum and _chemical_formula_weight.
_cell_formula_units_Z            4
_cell_measurement_temperature    298

_cell_special_details            ?

_exptl_crystal_density_diffrn    8.0443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644.00

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;
_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_pd_char_particle_morphology     ?
_pd_char_colour                  black

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_exptl_absorpt_coefficient_mu    ?
# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_correction_type   ? # include if applicable
_exptl_absorpt_process_details   ? # include if applicable
_exptl_absorpt_correction_T_min  ? # include if applicable
_exptl_absorpt_correction_T_max  ? # include if applicable

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'Synchrotron radiation'
_diffrn_source_target            ?
_diffrn_source_type              'AichiSR BL2S1'
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  'AichiSR BL2S1'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'ADSC Quantum 315r'

_pd_meas_scan_method             fixed # options are 'step', 'cont',
#' 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

_diffrn_radiation_wavelength     0.749770
_diffrn_radiation_monochromator  ?

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5201
_pd_meas_2theta_range_min        4.0000
_pd_meas_2theta_range_max        56.0000
_pd_meas_2theta_range_inc        0.0100

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

#===============================================================================

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_calc_method                  'Rietveld Refinement'

_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_background_function  'composite background function'
_pd_proc_ls_pref_orient_corr     
; ?
;
# Replace '; ?' with the following four lines for the March-Dollase function:
#; $P_k = \sum_{j=1}^{m_k} \frac{1}{m_k}
#\left( r^2 \cos^2 \alpha_j +r^{-1}\ sin^2 \alpha_j \right)^{-3/2}$
#with a preferred-orientation vector, (hkl),
#and <i>r</i> = 1.0(0)

_pd_proc_ls_prof_R_factor        0.00275
_pd_proc_ls_prof_wR_factor       0.00423
_pd_proc_ls_prof_wR_expected     0.04865
_refine_ls_R_I_factor            0.01074
_refine_ls_R_Fsqd_factor         0.00421
_refine_ls_R_factor_all          0.00416

_refine_special_details          
; ?
;

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     1/yi
# The following line must be commented out in the absence of H atoms.
#_refine_ls_hydrogen_treatment       ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     53
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   0.0870

_refine_ls_restrained_S_all      ?
# The following item can be obtained by setting NPRINT at 2 in *.ins.
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         ?

_refine_diff_density_max         0.0
_refine_diff_density_min         0.0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.

_pd_proc_2theta_range_min        4.0000
_pd_proc_2theta_range_max        56.0000
_pd_proc_2theta_range_inc        0.0100
_pd_proc_wavelength              ?


# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting
# of one data block containing a single powder profile. The value of
# _pd_block_diffractogram_id is used to associate each refinement with
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

_pd_block_diffractogram_id       ?

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  ?

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Mo1 0 0.29644(6) 0.10318(3) 1 8 f Uiso 0.0148(2) Mo
Mo2 0 0.01064(9) 0.25 1 4 c Uiso 0.0164(2) Mo
N1 0 0.0985(4) 0.5078(2) 1 8 f Uiso 0.0071(8) N
N2 0 0.5745(5) 0.1446(2) 1 8 f Uiso 0.014(1) N
N3 0 0.2955(7) 0.25 1 4 c Uiso 0.026(1) N

#===============================================================================

#10. GEOMETRICAL PARAMETERS

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N2 2.058(3) . 1_555 ?
Mo1 N1 2.130(2) . 10_554 ?
Mo1 N1 2.130(2) . 10_454 ?
Mo1 N1 2.142(4) . 3_555 ?
Mo1 N3 2.1431(5) . 1_555 ?
Mo1 N2 2.208(3) . 9_545 ?
Mo1 N2 2.208(3) . 9_445 ?
Mo1 Mo1 2.862 . 1_455 ?
Mo1 Mo1 2.862 . 1_655 ?
Mo1 Mo2 2.9463(6) . 1_555 ?
Mo1 Mo2 2.9894(5) . 9_555 ?
Mo1 Mo2 2.9894(5) . 9_455 ?
Mo1 N1 3.039(3) . 11_555 ?
Mo1 N1 3.039(3) . 11_455 ?
Mo2 N3 2.015(5) . 1_555 ?
Mo2 N3 2.089(4) . 9_545 ?
Mo2 N3 2.089(4) . 9_445 ?
Mo2 N2 2.150(2) . 9_545 ?
Mo2 N2 2.150(2) . 11_545 ?
Mo2 N2 2.150(2) . 9_445 ?
Mo2 N2 2.150(2) . 11_445 ?
Mo2 Mo2 2.862 . 1_455 ?
Mo2 Mo2 2.862 . 1_655 ?
Mo2 Mo1 2.9463(6) . 1_555 ?
Mo2 Mo1 2.9463(6) . 3_555 ?
Mo2 Mo1 2.9894(5) . 9_545 ?
Mo2 Mo1 2.9894(5) . 11_545 ?
Mo2 Mo1 2.9894(5) . 9_445 ?
Mo2 Mo1 2.9894(5) . 11_445 ?
N1 N1 1.412(6) . 4_556 ?
N1 Mo1 2.130(2) . 10_555 ?
N1 Mo1 2.130(2) . 10_455 ?
N1 Mo1 2.142(4) . 3_555 ?
N1 N1 2.588(5) . 12_456 ?
N1 N1 2.588(5) . 12_556 ?
N1 N2 2.650(4) . 11_545 ?
N1 N2 2.650(4) . 11_445 ?
N1 N2 2.744(4) . 10_555 ?
N1 N2 2.744(4) . 10_455 ?
N1 N1 2.862 . 1_455 ?
N1 N1 2.862 . 1_655 ?
N1 Mo1 3.039(3) . 11_545 ?
N1 Mo1 3.039(3) . 11_445 ?
N1 N2 3.055(5) . 2_565 ?
N2 Mo1 2.058(3) . 1_555 ?
N2 Mo2 2.150(2) . 9_555 ?
N2 Mo2 2.150(2) . 9_455 ?
N2 Mo1 2.208(3) . 9_555 ?
N2 Mo1 2.208(3) . 9_455 ?
N2 N3 2.503(5) . 1_555 ?
N2 N3 2.619(4) . 9_555 ?
N2 N3 2.619(4) . 9_455 ?
N2 N1 2.650(4) . 11_555 ?
N2 N1 2.650(4) . 11_455 ?
N2 N1 2.744(4) . 10_554 ?
N2 N1 2.744(4) . 10_454 ?
N2 N2 2.862 . 1_455 ?
N2 N2 2.862 . 1_655 ?
N2 N1 3.055(5) . 2_564 ?
N2 N2 3.079(6) . 3_555 ?
N3 Mo2 2.015(5) . 1_555 ?
N3 Mo2 2.089(4) . 9_555 ?
N3 Mo2 2.089(4) . 9_455 ?
N3 Mo1 2.1431(5) . 1_555 ?
N3 Mo1 2.1431(5) . 3_555 ?
N3 N2 2.503(5) . 1_555 ?
N3 N2 2.503(5) . 3_555 ?
N3 N2 2.619(4) . 9_545 ?
N3 N2 2.619(4) . 11_545 ?
N3 N2 2.619(4) . 9_445 ?
N3 N2 2.619(4) . 11_445 ?
N3 N3 2.862 . 1_455 ?
N3 N3 2.862 . 1_655 ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mo1 N1 81.85(9) 1_555 . 10_554 ?
N2 Mo1 N1 81.85(9) 1_555 . 10_454 ?
N2 Mo1 N1 147.9(1) 1_555 . 3_555 ?
N2 Mo1 N3 73.1(2) 1_555 . 1_555 ?
N2 Mo1 N2 126.8(1) 1_555 . 9_545 ?
N2 Mo1 N2 126.8(1) 1_555 . 9_445 ?
N2 Mo1 Mo1 90 1_555 . 1_455 ?
N2 Mo1 Mo1 90 1_555 . 1_655 ?
N2 Mo1 Mo2 116.27(9) 1_555 . 1_555 ?
N2 Mo1 Mo2 45.98(6) 1_555 . 9_555 ?
N2 Mo1 Mo2 45.98(6) 1_555 . 9_455 ?
N2 Mo1 N1 59.0(1) 1_555 . 11_555 ?
N2 Mo1 N1 59.0(1) 1_555 . 11_455 ?
N1 Mo1 N1 84.4(1) 10_554 . 10_454 ?
N1 Mo1 N1 74.6(1) 10_554 . 3_555 ?
N1 Mo1 N3 130.9(1) 10_554 . 1_555 ?
N1 Mo1 N2 89.5(1) 10_554 . 9_545 ?
N1 Mo1 N2 149.5(1) 10_554 . 9_445 ?
N1 Mo1 Mo1 132.20(6) 10_554 . 1_455 ?
N1 Mo1 Mo1 47.80(6) 10_554 . 1_655 ?
N1 Mo1 Mo2 135.62(6) 10_554 . 1_555 ?
N1 Mo1 Mo2 88.28(9) 10_554 . 9_555 ?
N1 Mo1 Mo2 127.82(9) 10_554 . 9_455 ?
N1 Mo1 N1 24.5(1) 10_554 . 11_555 ?
N1 Mo1 N1 73.90(4) 10_554 . 11_455 ?
N1 Mo1 N1 74.6(1) 10_454 . 3_555 ?
N1 Mo1 N3 130.9(1) 10_454 . 1_555 ?
N1 Mo1 N2 149.5(1) 10_454 . 9_545 ?
N1 Mo1 N2 89.5(1) 10_454 . 9_445 ?
N1 Mo1 Mo1 47.80(6) 10_454 . 1_455 ?
N1 Mo1 Mo1 132.20(6) 10_454 . 1_655 ?
N1 Mo1 Mo2 135.62(6) 10_454 . 1_555 ?
N1 Mo1 Mo2 127.82(9) 10_454 . 9_555 ?
N1 Mo1 Mo2 88.28(9) 10_454 . 9_455 ?
N1 Mo1 N1 73.90(4) 10_454 . 11_555 ?
N1 Mo1 N1 24.5(1) 10_454 . 11_455 ?
N1 Mo1 N3 139.0(2) 3_555 . 1_555 ?
N1 Mo1 N2 75.05(9) 3_555 . 9_545 ?
N1 Mo1 N2 75.05(9) 3_555 . 9_445 ?
N1 Mo1 Mo1 90 3_555 . 1_455 ?
N1 Mo1 Mo1 90 3_555 . 1_655 ?
N1 Mo1 Mo2 95.83(8) 3_555 . 1_555 ?
N1 Mo1 Mo2 150.91(1) 3_555 . 9_555 ?
N1 Mo1 Mo2 150.91(1) 3_555 . 9_455 ?
N1 Mo1 N1 93.2(1) 3_555 . 11_555 ?
N1 Mo1 N1 93.2(1) 3_555 . 11_455 ?
N3 Mo1 N2 74.0(1) 1_555 . 9_545 ?
N3 Mo1 N2 74.0(1) 1_555 . 9_445 ?
N3 Mo1 Mo1 90 1_555 . 1_455 ?
N3 Mo1 Mo1 90 1_555 . 1_655 ?
N3 Mo1 Mo2 43.2(1) 1_555 . 1_555 ?
N3 Mo1 Mo2 44.3(1) 1_555 . 9_555 ?
N3 Mo1 Mo2 44.3(1) 1_555 . 9_455 ?
N3 Mo1 N1 122.4(1) 1_555 . 11_555 ?
N3 Mo1 N1 122.4(1) 1_555 . 11_455 ?
N2 Mo1 N2 80.8(1) 9_545 . 9_445 ?
N2 Mo1 Mo1 130.39(6) 9_545 . 1_455 ?
N2 Mo1 Mo1 49.61(6) 9_545 . 1_655 ?
N2 Mo1 Mo2 46.63(6) 9_545 . 1_555 ?
N2 Mo1 Mo2 81.61(7) 9_545 . 9_555 ?
N2 Mo1 Mo2 118.32(8) 9_545 . 9_455 ?
N2 Mo1 N1 109.90(5) 9_545 . 11_555 ?
N2 Mo1 N1 161.91(8) 9_545 . 11_455 ?
N2 Mo1 Mo1 49.61(6) 9_445 . 1_455 ?
N2 Mo1 Mo1 130.39(6) 9_445 . 1_655 ?
N2 Mo1 Mo2 46.63(6) 9_445 . 1_555 ?
N2 Mo1 Mo2 118.32(8) 9_445 . 9_555 ?
N2 Mo1 Mo2 81.61(7) 9_445 . 9_455 ?
N2 Mo1 N1 161.91(8) 9_445 . 11_555 ?
N2 Mo1 N1 109.90(5) 9_445 . 11_455 ?
Mo1 Mo1 Mo1 180 1_455 . 1_655 ?
Mo1 Mo1 Mo2 90 1_455 . 1_555 ?
Mo1 Mo1 Mo2 118.600(5) 1_455 . 9_555 ?
Mo1 Mo1 Mo2 61.400(5) 1_455 . 9_455 ?
Mo1 Mo1 N1 118.09(3) 1_455 . 11_555 ?
Mo1 Mo1 N1 61.91(3) 1_455 . 11_455 ?
Mo1 Mo1 Mo2 90 1_655 . 1_555 ?
Mo1 Mo1 Mo2 61.400(5) 1_655 . 9_555 ?
Mo1 Mo1 Mo2 118.600(5) 1_655 . 9_455 ?
Mo1 Mo1 N1 61.91(3) 1_655 . 11_555 ?
Mo1 Mo1 N1 118.09(3) 1_655 . 11_455 ?
Mo2 Mo1 Mo2 80.00(1) 1_555 . 9_555 ?
Mo2 Mo1 Mo2 80.00(1) 1_555 . 9_455 ?
Mo2 Mo1 N1 150.48(4) 1_555 . 11_555 ?
Mo2 Mo1 N1 150.48(4) 1_555 . 11_455 ?
Mo2 Mo1 Mo2 57.20(1) 9_555 . 9_455 ?
Mo2 Mo1 N1 78.49(6) 9_555 . 11_555 ?
Mo2 Mo1 N1 104.55(6) 9_555 . 11_455 ?
Mo2 Mo1 N1 104.55(6) 9_455 . 11_555 ?
Mo2 Mo1 N1 78.49(6) 9_455 . 11_455 ?
N1 Mo1 N1 56.17(5) 11_555 . 11_455 ?
N3 Mo2 N3 136.8(1) 1_555 . 9_545 ?
N3 Mo2 N3 136.8(1) 1_555 . 9_445 ?
N3 Mo2 N2 77.86(9) 1_555 . 9_545 ?
N3 Mo2 N2 77.86(9) 1_555 . 11_545 ?
N3 Mo2 N2 77.86(9) 1_555 . 9_445 ?
N3 Mo2 N2 77.86(9) 1_555 . 11_445 ?
N3 Mo2 Mo2 90 1_555 . 1_455 ?
N3 Mo2 Mo2 90 1_555 . 1_655 ?
N3 Mo2 Mo1 46.67(1) 1_555 . 1_555 ?
N3 Mo2 Mo1 46.67(1) 1_555 . 3_555 ?
N3 Mo2 Mo1 120.46(1) 1_555 . 9_545 ?
N3 Mo2 Mo1 120.46(1) 1_555 . 11_545 ?
N3 Mo2 Mo1 120.46(1) 1_555 . 9_445 ?
N3 Mo2 Mo1 120.46(1) 1_555 . 11_445 ?
N3 Mo2 N3 86.5(2) 9_545 . 9_445 ?
N3 Mo2 N2 72.4(1) 9_545 . 9_545 ?
N3 Mo2 N2 72.4(1) 9_545 . 11_545 ?
N3 Mo2 N2 127.53(8) 9_545 . 9_445 ?
N3 Mo2 N2 127.53(8) 9_545 . 11_445 ?
N3 Mo2 Mo2 133.2(1) 9_545 . 1_455 ?
N3 Mo2 Mo2 46.8(1) 9_545 . 1_655 ?
N3 Mo2 Mo1 119.99(5) 9_545 . 1_555 ?
N3 Mo2 Mo1 119.99(5) 9_545 . 3_555 ?
N3 Mo2 Mo1 45.799(9) 9_545 . 9_545 ?
N3 Mo2 Mo1 45.799(9) 9_545 . 11_545 ?
N3 Mo2 Mo1 87.63(7) 9_545 . 9_445 ?
N3 Mo2 Mo1 87.63(7) 9_545 . 11_445 ?
N3 Mo2 N2 127.53(8) 9_445 . 9_545 ?
N3 Mo2 N2 127.53(8) 9_445 . 11_545 ?
N3 Mo2 N2 72.4(1) 9_445 . 9_445 ?
N3 Mo2 N2 72.4(1) 9_445 . 11_445 ?
N3 Mo2 Mo2 46.8(1) 9_445 . 1_455 ?
N3 Mo2 Mo2 133.2(1) 9_445 . 1_655 ?
N3 Mo2 Mo1 119.99(5) 9_445 . 1_555 ?
N3 Mo2 Mo1 119.99(5) 9_445 . 3_555 ?
N3 Mo2 Mo1 87.63(7) 9_445 . 9_545 ?
N3 Mo2 Mo1 87.63(7) 9_445 . 11_545 ?
N3 Mo2 Mo1 45.799(9) 9_445 . 9_445 ?
N3 Mo2 Mo1 45.799(9) 9_445 . 11_445 ?
N2 Mo2 N2 91.5(1) 9_545 . 11_545 ?
N2 Mo2 N2 83.5(1) 9_545 . 9_445 ?
N2 Mo2 N2 155.7(2) 9_545 . 11_445 ?
N2 Mo2 Mo2 131.73(5) 9_545 . 1_455 ?
N2 Mo2 Mo2 48.27(5) 9_545 . 1_655 ?
N2 Mo2 Mo1 48.31(7) 9_545 . 1_555 ?
N2 Mo2 Mo1 112.12(8) 9_545 . 3_555 ?
N2 Mo2 Mo1 43.50(9) 9_545 . 9_545 ?
N2 Mo2 Mo1 107.53(6) 9_545 . 11_545 ?
N2 Mo2 Mo1 84.95(6) 9_545 . 9_445 ?
N2 Mo2 Mo1 159.80(8) 9_545 . 11_445 ?
N2 Mo2 N2 155.7(2) 11_545 . 9_445 ?
N2 Mo2 N2 83.5(1) 11_545 . 11_445 ?
N2 Mo2 Mo2 131.73(5) 11_545 . 1_455 ?
N2 Mo2 Mo2 48.27(5) 11_545 . 1_655 ?
N2 Mo2 Mo1 112.12(8) 11_545 . 1_555 ?
N2 Mo2 Mo1 48.31(7) 11_545 . 3_555 ?
N2 Mo2 Mo1 107.53(6) 11_545 . 9_545 ?
N2 Mo2 Mo1 43.50(9) 11_545 . 11_545 ?
N2 Mo2 Mo1 159.80(8) 11_545 . 9_445 ?
N2 Mo2 Mo1 84.95(6) 11_545 . 11_445 ?
N2 Mo2 N2 91.5(1) 9_445 . 11_445 ?
N2 Mo2 Mo2 48.27(5) 9_445 . 1_455 ?
N2 Mo2 Mo2 131.73(5) 9_445 . 1_655 ?
N2 Mo2 Mo1 48.31(7) 9_445 . 1_555 ?
N2 Mo2 Mo1 112.12(8) 9_445 . 3_555 ?
N2 Mo2 Mo1 84.95(6) 9_445 . 9_545 ?
N2 Mo2 Mo1 159.80(8) 9_445 . 11_545 ?
N2 Mo2 Mo1 43.50(9) 9_445 . 9_445 ?
N2 Mo2 Mo1 107.53(6) 9_445 . 11_445 ?
N2 Mo2 Mo2 48.27(5) 11_445 . 1_455 ?
N2 Mo2 Mo2 131.73(5) 11_445 . 1_655 ?
N2 Mo2 Mo1 112.12(8) 11_445 . 1_555 ?
N2 Mo2 Mo1 48.31(7) 11_445 . 3_555 ?
N2 Mo2 Mo1 159.80(8) 11_445 . 9_545 ?
N2 Mo2 Mo1 84.95(6) 11_445 . 11_545 ?
N2 Mo2 Mo1 107.53(6) 11_445 . 9_445 ?
N2 Mo2 Mo1 43.50(9) 11_445 . 11_445 ?
Mo2 Mo2 Mo2 180 1_455 . 1_655 ?
Mo2 Mo2 Mo1 90 1_455 . 1_555 ?
Mo2 Mo2 Mo1 90 1_455 . 3_555 ?
Mo2 Mo2 Mo1 118.600(5) 1_455 . 9_545 ?
Mo2 Mo2 Mo1 118.600(5) 1_455 . 11_545 ?
Mo2 Mo2 Mo1 61.400(5) 1_455 . 9_445 ?
Mo2 Mo2 Mo1 61.400(5) 1_455 . 11_445 ?
Mo2 Mo2 Mo1 90 1_655 . 1_555 ?
Mo2 Mo2 Mo1 90 1_655 . 3_555 ?
Mo2 Mo2 Mo1 61.400(5) 1_655 . 9_545 ?
Mo2 Mo2 Mo1 61.400(5) 1_655 . 11_545 ?
Mo2 Mo2 Mo1 118.600(5) 1_655 . 9_445 ?
Mo2 Mo2 Mo1 118.600(5) 1_655 . 11_445 ?
Mo1 Mo2 Mo1 93.34(2) 1_555 . 3_555 ?
Mo1 Mo2 Mo1 80.00(1) 1_555 . 9_545 ?
Mo1 Mo2 Mo1 150.38(1) 1_555 . 11_545 ?
Mo1 Mo2 Mo1 80.00(1) 1_555 . 9_445 ?
Mo1 Mo2 Mo1 150.38(1) 1_555 . 11_445 ?
Mo1 Mo2 Mo1 150.38(1) 3_555 . 9_545 ?
Mo1 Mo2 Mo1 80.00(1) 3_555 . 11_545 ?
Mo1 Mo2 Mo1 150.38(1) 3_555 . 9_445 ?
Mo1 Mo2 Mo1 80.00(1) 3_555 . 11_445 ?
Mo1 Mo2 Mo1 91.60(2) 9_545 . 11_545 ?
Mo1 Mo2 Mo1 57.20(1) 9_545 . 9_445 ?
Mo1 Mo2 Mo1 119.09(2) 9_545 . 11_445 ?
Mo1 Mo2 Mo1 119.09(2) 11_545 . 9_445 ?
Mo1 Mo2 Mo1 57.20(1) 11_545 . 11_445 ?
Mo1 Mo2 Mo1 91.60(2) 9_445 . 11_445 ?
N1 N1 Mo1 116.7(2) 4_556 . 10_555 ?
N1 N1 Mo1 116.7(2) 4_556 . 10_455 ?
N1 N1 Mo1 121.5(3) 4_556 . 3_555 ?
N1 N1 N1 143.4(2) 4_556 . 12_456 ?
N1 N1 N1 143.5(2) 4_556 . 12_556 ?
N1 N1 N2 78.5(2) 4_556 . 11_545 ?
N1 N1 N2 78.5(2) 4_556 . 11_445 ?
N1 N1 N2 71.2(3) 4_556 . 10_555 ?
N1 N1 N2 71.2(3) 4_556 . 10_455 ?
N1 N1 N1 90 4_556 . 1_455 ?
N1 N1 N1 90 4_556 . 1_655 ?
N1 N1 Mo1 38.8(2) 4_556 . 11_545 ?
N1 N1 Mo1 38.8(2) 4_556 . 11_445 ?
N1 N1 N2 148.5(4) 4_556 . 2_565 ?
Mo1 N1 Mo1 84.4(1) 10_555 . 10_455 ?
Mo1 N1 Mo1 105.4(1) 10_555 . 3_555 ?
Mo1 N1 N1 98.0(2) 10_555 . 12_456 ?
Mo1 N1 N1 52.92(8) 10_555 . 12_556 ?
Mo1 N1 N2 102.00(5) 10_555 . 11_545 ?
Mo1 N1 N2 159.0(1) 10_555 . 11_445 ?
Mo1 N1 N2 47.93(7) 10_555 . 10_555 ?
Mo1 N1 N2 91.8(1) 10_555 . 10_455 ?
Mo1 N1 N1 132.20(6) 10_555 . 1_455 ?
Mo1 N1 N1 47.80(6) 10_555 . 1_655 ?
Mo1 N1 Mo1 106.10(4) 10_555 . 11_545 ?
Mo1 N1 Mo1 155.5(1) 10_555 . 11_445 ?
Mo1 N1 N2 46.28(6) 10_555 . 2_565 ?
Mo1 N1 Mo1 105.4(1) 10_455 . 3_555 ?
Mo1 N1 N1 52.92(8) 10_455 . 12_456 ?
Mo1 N1 N1 98.0(2) 10_455 . 12_556 ?
Mo1 N1 N2 159.0(1) 10_455 . 11_545 ?
Mo1 N1 N2 102.00(5) 10_455 . 11_445 ?
Mo1 N1 N2 91.8(1) 10_455 . 10_555 ?
Mo1 N1 N2 47.93(7) 10_455 . 10_455 ?
Mo1 N1 N1 47.80(6) 10_455 . 1_455 ?
Mo1 N1 N1 132.20(6) 10_455 . 1_655 ?
Mo1 N1 Mo1 155.5(1) 10_455 . 11_545 ?
Mo1 N1 Mo1 106.10(4) 10_455 . 11_445 ?
Mo1 N1 N2 46.28(6) 10_455 . 2_565 ?
Mo1 N1 N1 52.5(1) 3_555 . 12_456 ?
Mo1 N1 N1 52.5(1) 3_555 . 12_556 ?
Mo1 N1 N2 53.62(8) 3_555 . 11_545 ?
Mo1 N1 N2 53.62(8) 3_555 . 11_445 ?
Mo1 N1 N2 147.35(7) 3_555 . 10_555 ?
Mo1 N1 N2 147.35(7) 3_555 . 10_455 ?
Mo1 N1 N1 90 3_555 . 1_455 ?
Mo1 N1 N1 90 3_555 . 1_655 ?
Mo1 N1 Mo1 93.2(1) 3_555 . 11_545 ?
Mo1 N1 Mo1 93.2(1) 3_555 . 11_445 ?
Mo1 N1 N2 90.0(1) 3_555 . 2_565 ?
N1 N1 N1 67.2(2) 12_456 . 12_556 ?
N1 N1 N2 106.1(2) 12_456 . 11_545 ?
N1 N1 N2 71.4(1) 12_456 . 11_445 ?
N1 N1 N2 136.2(2) 12_456 . 10_555 ?
N1 N1 N2 98.4(1) 12_456 . 10_455 ?
N1 N1 N1 56.42(8) 12_456 . 1_455 ?
N1 N1 N1 123.58(8) 12_456 . 1_655 ?
N1 N1 Mo1 142.7(2) 12_456 . 11_545 ?
N1 N1 Mo1 106.0(1) 12_456 . 11_445 ?
N1 N1 N2 55.3(1) 12_456 . 2_565 ?
N1 N1 N2 71.4(1) 12_556 . 11_545 ?
N1 N1 N2 106.1(2) 12_556 . 11_445 ?
N1 N1 N2 98.4(1) 12_556 . 10_555 ?
N1 N1 N2 136.2(2) 12_556 . 10_455 ?
N1 N1 N1 123.58(8) 12_556 . 1_455 ?
N1 N1 N1 56.42(8) 12_556 . 1_655 ?
N1 N1 Mo1 106.0(1) 12_556 . 11_545 ?
N1 N1 Mo1 142.7(2) 12_556 . 11_445 ?
N1 N1 N2 55.3(1) 12_556 . 2_565 ?
N2 N1 N2 65.4(1) 11_545 . 11_445 ?
N2 N1 N2 107.48(9) 11_545 . 10_555 ?
N2 N1 N2 149.7(1) 11_545 . 10_455 ?
N2 N1 N1 122.68(5) 11_545 . 1_455 ?
N2 N1 N1 57.32(5) 11_545 . 1_655 ?
N2 N1 Mo1 41.71(8) 11_545 . 11_545 ?
N2 N1 Mo1 76.23(9) 11_545 . 11_445 ?
N2 N1 N2 126.63(8) 11_545 . 2_565 ?
N2 N1 N2 149.7(1) 11_445 . 10_555 ?
N2 N1 N2 107.48(9) 11_445 . 10_455 ?
N2 N1 N1 57.32(5) 11_445 . 1_455 ?
N2 N1 N1 122.68(5) 11_445 . 1_655 ?
N2 N1 Mo1 76.23(9) 11_445 . 11_545 ?
N2 N1 Mo1 41.71(8) 11_445 . 11_445 ?
N2 N1 N2 126.63(8) 11_445 . 2_565 ?
N2 N1 N2 62.9(1) 10_555 . 10_455 ?
N2 N1 N1 121.43(5) 10_555 . 1_455 ?
N2 N1 N1 58.57(5) 10_555 . 1_655 ?
N2 N1 Mo1 80.1(1) 10_555 . 11_545 ?
N2 N1 Mo1 108.6(1) 10_555 . 11_445 ?
N2 N1 N2 82.1(1) 10_555 . 2_565 ?
N2 N1 N1 58.57(5) 10_455 . 1_455 ?
N2 N1 N1 121.43(5) 10_455 . 1_655 ?
N2 N1 Mo1 108.6(1) 10_455 . 11_545 ?
N2 N1 Mo1 80.1(1) 10_455 . 11_445 ?
N2 N1 N2 82.1(1) 10_455 . 2_565 ?
N1 N1 N1 180 1_455 . 1_655 ?
N1 N1 Mo1 118.09(3) 1_455 . 11_545 ?
N1 N1 Mo1 61.91(3) 1_455 . 11_445 ?
N1 N1 N2 90 1_455 . 2_565 ?
N1 N1 Mo1 61.91(3) 1_655 . 11_545 ?
N1 N1 Mo1 118.09(3) 1_655 . 11_445 ?
N1 N1 N2 90 1_655 . 2_565 ?
Mo1 N1 Mo1 56.17(5) 11_545 . 11_445 ?
Mo1 N1 N2 151.70(3) 11_545 . 2_565 ?
Mo1 N1 N2 151.70(3) 11_445 . 2_565 ?
Mo1 N2 Mo2 90.5(1) 1_555 . 9_555 ?
Mo1 N2 Mo2 90.5(1) 1_555 . 9_455 ?
Mo1 N2 Mo1 126.8(1) 1_555 . 9_555 ?
Mo1 N2 Mo1 126.8(1) 1_555 . 9_455 ?
Mo1 N2 N3 55.0(1) 1_555 . 1_555 ?
Mo1 N2 N3 138.0(1) 1_555 . 9_555 ?
Mo1 N2 N3 138.0(1) 1_555 . 9_455 ?
Mo1 N2 N1 79.3(1) 1_555 . 11_555 ?
Mo1 N2 N1 79.3(1) 1_555 . 11_455 ?
Mo1 N2 N1 50.22(8) 1_555 . 10_554 ?
Mo1 N2 N1 50.22(8) 1_555 . 10_454 ?
Mo1 N2 N2 90 1_555 . 1_455 ?
Mo1 N2 N2 90 1_555 . 1_655 ?
Mo1 N2 N1 122.1(1) 1_555 . 2_564 ?
Mo1 N2 N2 107.07(9) 1_555 . 3_555 ?
Mo2 N2 Mo2 83.5(1) 9_555 . 9_455 ?
Mo2 N2 Mo1 85.06(5) 9_555 . 9_555 ?
Mo2 N2 Mo1 140.9(2) 9_555 . 9_455 ?
Mo2 N2 N3 52.69(8) 9_555 . 1_555 ?
Mo2 N2 N3 48.78(9) 9_555 . 9_555 ?
Mo2 N2 N3 93.9(1) 9_555 . 9_455 ?
Mo2 N2 N1 104.77(5) 9_555 . 11_555 ?
Mo2 N2 N1 166.9(1) 9_555 . 11_455 ?
Mo2 N2 N1 94.58(8) 9_555 . 10_554 ?
Mo2 N2 N1 140.7(2) 9_555 . 10_454 ?
Mo2 N2 N2 131.73(5) 9_555 . 1_455 ?
Mo2 N2 N2 48.27(5) 9_555 . 1_655 ?
Mo2 N2 N1 128.8(1) 9_555 . 2_564 ?
Mo2 N2 N2 44.27(5) 9_555 . 3_555 ?
Mo2 N2 Mo1 140.9(2) 9_455 . 9_555 ?
Mo2 N2 Mo1 85.06(5) 9_455 . 9_455 ?
Mo2 N2 N3 52.69(8) 9_455 . 1_555 ?
Mo2 N2 N3 93.9(1) 9_455 . 9_555 ?
Mo2 N2 N3 48.78(9) 9_455 . 9_455 ?
Mo2 N2 N1 166.9(1) 9_455 . 11_555 ?
Mo2 N2 N1 104.77(5) 9_455 . 11_455 ?
Mo2 N2 N1 140.7(2) 9_455 . 10_554 ?
Mo2 N2 N1 94.58(8) 9_455 . 10_454 ?
Mo2 N2 N2 48.27(5) 9_455 . 1_455 ?
Mo2 N2 N2 131.73(5) 9_455 . 1_655 ?
Mo2 N2 N1 128.8(1) 9_455 . 2_564 ?
Mo2 N2 N2 44.27(5) 9_455 . 3_555 ?
Mo1 N2 Mo1 80.8(1) 9_555 . 9_455 ?
Mo1 N2 N3 136.78(7) 9_555 . 1_555 ?
Mo1 N2 N3 51.86(8) 9_555 . 9_555 ?
Mo1 N2 N3 95.2(2) 9_555 . 9_455 ?
Mo1 N2 N1 51.33(6) 9_555 . 11_555 ?
Mo1 N2 N1 94.3(1) 9_555 . 11_455 ?
Mo1 N2 N1 77.30(9) 9_555 . 10_554 ?
Mo1 N2 N1 117.1(1) 9_555 . 10_454 ?
Mo1 N2 N2 130.39(6) 9_555 . 1_455 ?
Mo1 N2 N2 49.61(6) 9_555 . 1_655 ?
Mo1 N2 N1 44.21(8) 9_555 . 2_564 ?
Mo1 N2 N2 105.87(8) 9_555 . 3_555 ?
Mo1 N2 N3 136.78(7) 9_455 . 1_555 ?
Mo1 N2 N3 95.2(2) 9_455 . 9_555 ?
Mo1 N2 N3 51.86(8) 9_455 . 9_455 ?
Mo1 N2 N1 94.3(1) 9_455 . 11_555 ?
Mo1 N2 N1 51.33(6) 9_455 . 11_455 ?
Mo1 N2 N1 117.1(1) 9_455 . 10_554 ?
Mo1 N2 N1 77.30(9) 9_455 . 10_454 ?
Mo1 N2 N2 49.61(6) 9_455 . 1_455 ?
Mo1 N2 N2 130.39(6) 9_455 . 1_655 ?
Mo1 N2 N1 44.21(8) 9_455 . 2_564 ?
Mo1 N2 N2 105.87(8) 9_455 . 3_555 ?
N3 N2 N3 96.27(9) 1_555 . 9_555 ?
N3 N2 N3 96.27(9) 1_555 . 9_455 ?
N3 N2 N1 124.5(1) 1_555 . 11_555 ?
N3 N2 N1 124.5(1) 1_555 . 11_455 ?
N3 N2 N1 95.5(2) 1_555 . 10_554 ?
N3 N2 N1 95.5(2) 1_555 . 10_454 ?
N3 N2 N2 90 1_555 . 1_455 ?
N3 N2 N2 90 1_555 . 1_655 ?
N3 N2 N1 177.2(2) 1_555 . 2_564 ?
N3 N2 N2 52.0(1) 1_555 . 3_555 ?
N3 N2 N3 66.2(1) 9_555 . 9_455 ?
N3 N2 N1 99.21(6) 9_555 . 11_555 ?
N3 N2 N1 138.6(2) 9_555 . 11_455 ?
N3 N2 N1 114.13(6) 9_555 . 10_554 ?
N3 N2 N1 168.1(2) 9_555 . 10_454 ?
N3 N2 N2 123.11(6) 9_555 . 1_455 ?
N3 N2 N2 56.89(6) 9_555 . 1_655 ?
N3 N2 N1 86.1(2) 9_555 . 2_564 ?
N3 N2 N2 54.01(8) 9_555 . 3_555 ?
N3 N2 N1 138.6(2) 9_455 . 11_555 ?
N3 N2 N1 99.21(6) 9_455 . 11_455 ?
N3 N2 N1 168.1(2) 9_455 . 10_554 ?
N3 N2 N1 114.13(6) 9_455 . 10_454 ?
N3 N2 N2 56.89(6) 9_455 . 1_455 ?
N3 N2 N2 123.11(6) 9_455 . 1_655 ?
N3 N2 N1 86.1(2) 9_455 . 2_564 ?
N3 N2 N2 54.01(8) 9_455 . 3_555 ?
N1 N2 N1 65.4(1) 11_555 . 11_455 ?
N1 N2 N1 30.3(1) 11_555 . 10_554 ?
N1 N2 N1 72.52(9) 11_555 . 10_454 ?
N1 N2 N2 122.68(5) 11_555 . 1_455 ?
N1 N2 N2 57.32(5) 11_555 . 1_655 ?
N1 N2 N1 53.37(8) 11_555 . 2_564 ?
N1 N2 N2 147.06(6) 11_555 . 3_555 ?
N1 N2 N1 72.52(9) 11_455 . 10_554 ?
N1 N2 N1 30.3(1) 11_455 . 10_454 ?
N1 N2 N2 57.32(5) 11_455 . 1_455 ?
N1 N2 N2 122.68(5) 11_455 . 1_655 ?
N1 N2 N1 53.37(8) 11_455 . 2_564 ?
N1 N2 N2 147.06(6) 11_455 . 3_555 ?
N1 N2 N1 62.9(1) 10_554 . 10_454 ?
N1 N2 N2 121.43(5) 10_554 . 1_455 ?
N1 N2 N2 58.57(5) 10_554 . 1_655 ?
N1 N2 N1 82.1(1) 10_554 . 2_564 ?
N1 N2 N2 136.67(8) 10_554 . 3_555 ?
N1 N2 N2 58.57(5) 10_454 . 1_455 ?
N1 N2 N2 121.43(5) 10_454 . 1_655 ?
N1 N2 N1 82.1(1) 10_454 . 2_564 ?
N1 N2 N2 136.67(8) 10_454 . 3_555 ?
N2 N2 N2 180 1_455 . 1_655 ?
N2 N2 N1 90 1_455 . 2_564 ?
N2 N2 N2 90 1_455 . 3_555 ?
N2 N2 N1 90 1_655 . 2_564 ?
N2 N2 N2 90 1_655 . 3_555 ?
N1 N2 N2 130.8(1) 2_564 . 3_555 ?
Mo2 N3 Mo2 136.8(1) 1_555 . 9_555 ?
Mo2 N3 Mo2 136.8(1) 1_555 . 9_455 ?
Mo2 N3 Mo1 90.2(1) 1_555 . 1_555 ?
Mo2 N3 Mo1 90.2(1) 1_555 . 3_555 ?
Mo2 N3 N2 142.0(1) 1_555 . 1_555 ?
Mo2 N3 N2 142.0(1) 1_555 . 3_555 ?
Mo2 N3 N2 53.4(1) 1_555 . 9_545 ?
Mo2 N3 N2 53.4(1) 1_555 . 11_545 ?
Mo2 N3 N2 53.4(1) 1_555 . 9_445 ?
Mo2 N3 N2 53.4(1) 1_555 . 11_445 ?
Mo2 N3 N3 90 1_555 . 1_455 ?
Mo2 N3 N3 90 1_555 . 1_655 ?
Mo2 N3 Mo2 86.5(2) 9_555 . 9_455 ?
Mo2 N3 Mo1 89.9(1) 9_555 . 1_555 ?
Mo2 N3 Mo1 89.9(1) 9_555 . 3_555 ?
Mo2 N3 N2 54.9(1) 9_555 . 1_555 ?
Mo2 N3 N2 54.9(1) 9_555 . 3_555 ?
Mo2 N3 N2 93.47(5) 9_555 . 9_545 ?
Mo2 N3 N2 93.47(5) 9_555 . 11_545 ?
Mo2 N3 N2 144.00(7) 9_555 . 9_445 ?
Mo2 N3 N2 144.00(7) 9_555 . 11_445 ?
Mo2 N3 N3 133.2(1) 9_555 . 1_455 ?
Mo2 N3 N3 46.8(1) 9_555 . 1_655 ?
Mo2 N3 Mo1 89.9(1) 9_455 . 1_555 ?
Mo2 N3 Mo1 89.9(1) 9_455 . 3_555 ?
Mo2 N3 N2 54.9(1) 9_455 . 1_555 ?
Mo2 N3 N2 54.9(1) 9_455 . 3_555 ?
Mo2 N3 N2 144.00(7) 9_455 . 9_545 ?
Mo2 N3 N2 144.00(7) 9_455 . 11_545 ?
Mo2 N3 N2 93.47(5) 9_455 . 9_445 ?
Mo2 N3 N2 93.47(5) 9_455 . 11_445 ?
Mo2 N3 N3 46.8(1) 9_455 . 1_455 ?
Mo2 N3 N3 133.2(1) 9_455 . 1_655 ?
Mo1 N3 Mo1 179.7(3) 1_555 . 3_555 ?
Mo1 N3 N2 51.88(8) 1_555 . 1_555 ?
Mo1 N3 N2 127.8(2) 1_555 . 3_555 ?
Mo1 N3 N2 54.14(8) 1_555 . 9_545 ?
Mo1 N3 N2 126.1(2) 1_555 . 11_545 ?
Mo1 N3 N2 54.14(8) 1_555 . 9_445 ?
Mo1 N3 N2 126.1(2) 1_555 . 11_445 ?
Mo1 N3 N3 90 1_555 . 1_455 ?
Mo1 N3 N3 90 1_555 . 1_655 ?
Mo1 N3 N2 127.8(2) 3_555 . 1_555 ?
Mo1 N3 N2 51.88(8) 3_555 . 3_555 ?
Mo1 N3 N2 126.1(2) 3_555 . 9_545 ?
Mo1 N3 N2 54.14(8) 3_555 . 11_545 ?
Mo1 N3 N2 126.1(2) 3_555 . 9_445 ?
Mo1 N3 N2 54.14(8) 3_555 . 11_445 ?
Mo1 N3 N3 90 3_555 . 1_455 ?
Mo1 N3 N3 90 3_555 . 1_655 ?
N2 N3 N2 75.9(2) 1_555 . 3_555 ?
N2 N3 N2 96.27(9) 1_555 . 9_545 ?
N2 N3 N2 146.3(1) 1_555 . 11_545 ?
N2 N3 N2 96.27(9) 1_555 . 9_445 ?
N2 N3 N2 146.3(1) 1_555 . 11_445 ?
N2 N3 N3 90 1_555 . 1_455 ?
N2 N3 N3 90 1_555 . 1_655 ?
N2 N3 N2 146.3(1) 3_555 . 9_545 ?
N2 N3 N2 96.27(9) 3_555 . 11_545 ?
N2 N3 N2 146.3(1) 3_555 . 9_445 ?
N2 N3 N2 96.27(9) 3_555 . 11_445 ?
N2 N3 N3 90 3_555 . 1_455 ?
N2 N3 N3 90 3_555 . 1_655 ?
N2 N3 N2 72.0(2) 9_545 . 11_545 ?
N2 N3 N2 66.2(1) 9_545 . 9_445 ?
N2 N3 N2 106.7(2) 9_545 . 11_445 ?
N2 N3 N3 123.11(6) 9_545 . 1_455 ?
N2 N3 N3 56.89(6) 9_545 . 1_655 ?
N2 N3 N2 106.7(2) 11_545 . 9_445 ?
N2 N3 N2 66.2(1) 11_545 . 11_445 ?
N2 N3 N3 123.11(6) 11_545 . 1_455 ?
N2 N3 N3 56.89(6) 11_545 . 1_655 ?
N2 N3 N2 72.0(2) 9_445 . 11_445 ?
N2 N3 N3 56.89(6) 9_445 . 1_455 ?
N2 N3 N3 123.11(6) 9_445 . 1_655 ?
N2 N3 N3 56.89(6) 11_445 . 1_455 ?
N2 N3 N3 123.11(6) 11_445 . 1_655 ?
N3 N3 N3 180 1_455 . 1_655 ?

#===============================================================================


# REFLECTIONS LIST

loop_
_pd_peak_id
_refln_index_h
_refln_index_k
_refln_index_l
_pd_peak_2theta_centroid
_pd_peak_d_spacing
_pd_peak_intensity
_rietan_i100_meas
_refln_F_cal
_pd_peak_width_2theta
1 0 0 2 5.889 7.29844 0.27990 23.69 56.8728 0.11526
2 0 0 4 11.793 3.64922 0.08645 7.32 70.6551 0.11723
3 0 2 0 12.168 3.53700 0.07937 6.72 70.2344 0.11734
4 0 2 1 12.522 3.43753 0.10152 8.59 57.9075 0.11744
5 0 2 2 13.528 3.18293 0.69365 58.70 164.8902 0.11772
6 0 2 3 15.059 2.86096 0.34088 28.85 129.7568 0.11812
7 1 1 0 16.246 2.65310 0.03454 2.92 44.3171 0.11841
8 1 1 1 16.514 2.61033 0.79536 67.31 152.7314 0.11848
9 0 2 4 16.976 2.53978 1.18161 100.00 270.8992 0.11858
10 1 1 2 17.294 2.49346 0.29066 24.60 96.9434 0.11865
11 0 0 6 17.729 2.43281 0.46924 39.71 252.7840 0.11875
12 1 1 3 18.523 2.32932 0.83700 70.84 176.2836 0.11892
13 0 2 5 19.169 2.25151 0.00226 0.19 13.3646 0.11905
14 1 1 4 20.122 2.14590 1.02361 86.63 211.2672 0.11923
15 0 2 6 21.559 2.00444 0.03423 2.90 57.9657 0.11949
16 1 1 5 22.015 1.96343 0.00115 0.10 7.6692 0.11956
17 0 0 8 23.713 1.82461 0.25263 21.38 246.0876 0.11982
18 1 3 0 23.775 1.81988 0.53287 45.10 253.2719 0.11983
19 1 3 1 23.962 1.80590 0.12501 10.58 87.5490 0.11985
20 0 2 7 24.092 1.79632 0.07441 6.30 96.0811 0.11987
21 1 1 6 24.136 1.79309 0.03781 3.20 48.5235 0.11987
22 0 4 0 24.477 1.76850 0.08967 7.59 151.4190 0.11992
23 1 3 2 24.515 1.76582 0.07773 6.58 70.5968 0.11992
24 0 4 1 24.659 1.75566 0.21068 17.83 165.2894 0.11994
25 0 4 2 25.197 1.71876 0.06768 5.73 95.6612 0.12001
26 1 3 3 25.410 1.70456 0.29381 24.87 141.9123 0.12003
27 0 4 3 26.070 1.66212 0.12993 11.00 136.6267 0.12011
28 1 1 7 26.437 1.63948 0.54850 46.42 201.5829 0.12015
29 1 3 4 26.616 1.62860 0.01036 0.88 27.8938 0.12016
30 0 2 8 26.734 1.62156 0.00462 0.39 26.4230 0.12017
31 0 4 4 27.249 1.59146 0.00213 0.18 18.2770 0.12022
32 1 3 5 28.097 1.54438 0.01784 1.51 38.6418 0.12030
33 0 4 5 28.700 1.51261 0.00031 0.03 7.3293 0.12034
34 1 1 8 28.879 1.50339 0.05311 4.50 68.0537 0.12035
35 0 2 9 29.463 1.47427 0.01694 1.43 55.3620 0.12039
36 0 0 10 29.764 1.45969 0.01589 1.34 76.2350 0.12041
37 1 3 6 29.814 1.45727 0.42220 35.73 196.7212 0.12041
38 2 0 0 30.374 1.43101 0.24286 20.55 304.6566 0.12044
39 0 4 6 30.386 1.43048 0.12368 10.47 153.7899 0.12044
40 2 0 2 30.967 1.40427 0.00460 0.39 30.2442 0.12047
41 1 1 9 31.437 1.38379 0.04618 3.91 68.7958 0.12048
42 1 3 7 31.735 1.37114 0.07070 5.98 85.9097 0.12049
43 0 2 10 32.262 1.34930 0.20590 17.43 210.8923 0.12051
44 0 4 7 32.276 1.34876 0.14810 12.53 178.9407 0.12051
45 2 0 4 32.687 1.33223 0.01021 0.86 47.7034 0.12051
46 2 2 0 32.831 1.32655 0.00939 0.80 45.9598 0.12052
47 2 2 1 32.970 1.32110 0.01199 1.02 36.8523 0.12052
48 2 2 2 33.385 1.30517 0.09129 7.73 103.1108 0.12052
49 1 3 8 33.829 1.28852 0.14082 11.92 129.4802 0.12052
50 2 2 3 34.065 1.27984 0.05734 4.85 83.2567 0.12052
51 1 1 10 34.091 1.27890 0.06859 5.80 91.1373 0.12052
52 0 4 8 34.340 1.26989 0.03168 2.68 88.0768 0.12052
53 1 5 0 34.385 1.26830 0.03715 3.14 95.4429 0.12052
54 1 5 1 34.519 1.26354 0.00586 0.50 26.8548 0.12052
55 1 5 2 34.917 1.24957 0.12357 10.46 124.7171 0.12051
56 2 2 4 34.999 1.24673 0.23768 20.12 173.4518 0.12051
57 0 2 11 35.124 1.24243 0.02769 2.34 84.0904 0.12051
58 2 0 6 35.388 1.23345 0.10345 8.76 163.5743 0.12050
59 1 5 3 35.572 1.22729 0.00152 0.13 14.0592 0.12050
60 0 0 12 35.901 1.21641 0.01999 1.69 102.8551 0.12049
61 1 3 9 36.072 1.21082 0.00669 0.57 29.8907 0.12048
62 2 2 5 36.168 1.20771 0.00002 0.00 1.9253 0.12048
63 1 5 4 36.471 1.19800 0.18668 15.80 159.5700 0.12046
64 0 4 9 36.556 1.19532 0.00215 0.18 24.2465 0.12046
65 1 1 11 36.827 1.18682 0.06077 5.14 91.9611 0.12045
66 0 6 0 37.080 1.17900 0.00718 0.61 63.6834 0.12044
67 0 6 1 37.206 1.17517 0.01262 1.07 59.8392 0.12043
68 2 2 6 37.554 1.16466 0.00814 0.69 34.1513 0.12041
69 0 6 2 37.579 1.16391 0.01613 1.36 68.0024 0.12041
70 1 5 5 37.601 1.16326 0.00717 0.61 32.0706 0.12041
71 0 2 12 38.041 1.15028 0.01137 0.96 57.6298 0.12038
72 0 6 3 38.194 1.14584 0.07226 6.12 145.6449 0.12037
73 1 3 10 38.444 1.13867 0.00691 0.58 31.9775 0.12035
74 2 0 8 38.894 1.12601 0.08152 6.90 157.3626 0.12032
75 0 4 10 38.903 1.12575 0.00144 0.12 20.9091 0.12032
76 1 5 6 38.943 1.12464 0.00768 0.65 34.1637 0.12031
77 0 6 4 39.042 1.12190 0.00527 0.45 40.0949 0.12030
78 2 2 7 39.138 1.11927 0.02694 2.28 64.2170 0.12030
79 2 4 0 39.388 1.11244 0.03430 2.90 103.2541 0.12027
80 2 4 1 39.507 1.10922 0.07357 6.23 107.3083 0.12026
81 1 1 12 39.637 1.10573 0.03325 2.81 72.3996 0.12025
82 2 4 2 39.862 1.09974 0.02388 2.02 61.7229 0.12023
83 0 6 5 40.110 1.09322 0.00289 0.24 30.6024 0.12021
84 2 4 3 40.448 1.08446 0.05485 4.64 94.7812 0.12017
85 1 5 7 40.481 1.08361 0.00846 0.72 37.2175 0.12017
86 2 2 8 40.901 1.07295 0.00181 0.15 17.3525 0.12012
87 1 3 11 40.930 1.07222 0.03115 2.64 72.1403 0.12012
88 0 2 13 41.011 1.07020 0.01457 1.23 69.9498 0.12011
89 2 4 4 41.257 1.06409 0.00079 0.07 11.5977 0.12008
90 0 4 11 41.366 1.06141 0.00935 0.79 56.4993 0.12007
91 0 6 6 41.384 1.06098 0.02636 2.23 94.9409 0.12006
92 0 0 14 42.146 1.04263 0.03680 3.11 161.8258 0.11997
93 1 5 8 42.198 1.04142 0.00090 0.08 12.6158 0.11996
94 2 4 5 42.278 1.03952 0.00012 0.01 4.6170 0.11995
95 1 1 13 42.513 1.03404 0.06475 5.48 108.4089 0.11992
96 2 2 9 42.826 1.02683 0.00812 0.69 38.6955 0.11987
97 0 6 7 42.849 1.02632 0.02952 2.50 104.3846 0.11987
98 2 0 10 43.045 1.02186 0.00877 0.74 57.0950 0.11984
99 2 4 6 43.500 1.01169 0.06086 5.15 106.7403 0.11977
100 1 3 12 43.517 1.01130 0.02288 1.94 65.4327 0.11976
101 0 4 12 43.932 1.00222 0.00749 0.63 53.3035 0.11970
102 0 2 14 44.031 1.00009 0.00681 0.58 50.8541 0.11968
103 1 5 9 44.077 0.99909 0.00017 0.01 5.6789 0.11967
104 0 6 8 44.491 0.99026 0.00570 0.48 46.9432 0.11960
105 2 2 10 44.899 0.98171 0.11567 9.79 151.4550 0.11953
106 2 4 7 44.909 0.98151 0.08212 6.95 127.6513 0.11952
107 1 1 14 45.452 0.97039 0.00307 0.26 25.0207 0.11942
108 1 5 10 46.105 0.95739 0.14849 12.57 177.4977 0.11929
109 1 3 13 46.196 0.95559 0.01317 1.11 52.9988 0.11927
110 0 6 9 46.296 0.95365 0.01210 1.02 71.9731 0.11925
111 1 7 0 46.334 0.95291 0.05965 5.05 159.9228 0.11924
112 1 7 1 46.438 0.95089 0.01628 1.38 59.1912 0.11922
113 2 4 8 46.493 0.94983 0.01876 1.59 63.5639 0.11921
114 0 4 13 46.592 0.94792 0.02026 1.72 93.4499 0.11919
115 3 1 0 46.721 0.94544 0.00104 0.09 21.2144 0.11916
116 1 7 2 46.750 0.94489 0.00483 0.41 32.3319 0.11915
117 3 1 1 46.825 0.94347 0.02153 1.82 68.2309 0.11913
118 0 2 15 47.101 0.93826 0.00038 0.03 12.7394 0.11907
119 2 2 11 47.106 0.93817 0.01748 1.48 61.6168 0.11907
120 3 1 2 47.135 0.93761 0.01081 0.92 48.4704 0.11906
121 1 7 3 47.267 0.93515 0.00251 0.21 23.3598 0.11903
122 3 1 3 47.649 0.92809 0.03495 2.96 87.4417 0.11894
123 2 0 12 47.718 0.92681 0.01256 1.06 74.1981 0.11893
124 1 7 4 47.983 0.92200 0.00955 0.81 45.9614 0.11886
125 2 4 9 48.240 0.91738 0.00171 0.14 19.6094 0.11880
126 0 6 10 48.251 0.91719 0.00193 0.16 29.3544 0.11880
127 1 5 11 48.269 0.91687 0.00011 0.01 4.8612 0.11879
128 3 1 4 48.361 0.91523 0.04015 3.40 94.9575 0.11877
129 1 1 15 48.452 0.91361 0.00956 0.81 46.4340 0.11875
130 0 0 16 48.526 0.91230 0.00001 0.00 2.4361 0.11873
131 2 6 0 48.660 0.90994 0.00488 0.41 47.1367 0.11869
132 2 6 1 48.760 0.90818 0.00858 0.73 44.2466 0.11867
133 1 7 5 48.892 0.90588 0.00196 0.17 21.2027 0.11863
134 1 3 14 48.961 0.90468 0.07792 6.59 133.7607 0.11861
135 2 6 2 49.061 0.90295 0.01084 0.92 50.0136 0.11859
136 3 1 5 49.265 0.89945 0.00000 0.00 0.3476 0.11853
137 0 4 14 49.340 0.89816 0.02106 1.78 99.2985 0.11851
138 2 2 12 49.435 0.89654 0.00782 0.66 42.9019 0.11848
139 2 6 3 49.560 0.89444 0.05055 4.28 109.3096 0.11845
140 1 7 6 49.987 0.88728 0.05282 4.47 112.7495 0.11833
141 2 4 10 50.137 0.88478 0.00091 0.08 14.9332 0.11829
142 3 3 0 50.163 0.88437 0.03210 2.72 125.2245 0.11828
143 0 8 0 50.170 0.88425 0.00136 0.12 36.4126 0.11828
144 0 2 16 50.222 0.88339 0.01893 1.60 96.2527 0.11826
145 2 6 4 50.251 0.88291 0.00336 0.28 28.6810 0.11825
146 3 3 1 50.261 0.88275 0.00669 0.57 40.4992 0.11825
147 0 8 1 50.268 0.88263 0.00965 0.82 68.7803 0.11825
148 0 6 11 50.345 0.88138 0.01632 1.38 89.5980 0.11822
149 3 1 6 50.353 0.88124 0.00217 0.18 23.1058 0.11822
150 3 3 2 50.555 0.87794 0.00422 0.36 32.3149 0.11816
151 1 5 12 50.558 0.87790 0.00246 0.21 24.6724 0.11816
152 0 8 2 50.562 0.87783 0.00590 0.50 54.0115 0.11816
153 3 3 3 51.043 0.87011 0.02114 1.79 72.7501 0.11801
154 0 8 3 51.050 0.87000 0.00317 0.27 39.8572 0.11801
155 2 6 5 51.130 0.86872 0.00220 0.19 23.5438 0.11799
156 1 7 7 51.258 0.86671 0.01628 1.38 64.1505 0.11795
157 1 1 16 51.512 0.86272 0.02089 1.77 73.0395 0.11786
158 3 1 7 51.618 0.86107 0.04107 3.48 102.5800 0.11783
159 3 3 4 51.720 0.85949 0.00121 0.10 17.5662 0.11780
160 0 8 4 51.727 0.85938 0.02194 1.86 106.2458 0.11779
161 1 3 15 51.807 0.85815 0.00006 0.01 3.9623 0.11777
162 2 2 13 51.879 0.85704 0.01080 0.91 52.7962 0.11774
163 0 4 15 52.171 0.85258 0.00292 0.25 38.9369 0.11765
164 2 4 11 52.175 0.85251 0.00731 0.62 43.5691 0.11765
165 2 6 6 52.190 0.85228 0.01961 1.66 71.3690 0.11764
_exptl_crystal_colour            balck
