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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_143K
_database_code_depnum_ccdc_archive 'CCDC 2097143'
loop_
_audit_author_name
_audit_author_address
'Norio Saito'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V90 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C32 H72 Br14 Mo6 N2'
_chemical_formula_moiety         ?
_chemical_formula_weight         2179.29
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.820(3)
_cell_length_b                   11.9888(15)
_cell_length_c                   22.879(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.912(4)
_cell_angle_gamma                90
_cell_volume                     5807.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    8555
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.11
_exptl_crystal_description       Chunk
_exptl_crystal_colour            Orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    10.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3826
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.119
_shelx_estimated_absorpt_T_max   0.424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      143(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            43894
_diffrn_reflns_av_unetI/netI     0.1366
_diffrn_reflns_av_R_equivalents  0.1332
_diffrn_reflns_theta_min         1.919
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11826
_reflns_number_gt                6562
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11826
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1684
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.138
_refine_diff_density_min         -1.829
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Br Br -0.2901 2.4595 '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'

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.55473(5) 0.44600(10) 0.07728(5) 0.0234(3) Uani 1 1 d . . . . .
Mo2 Mo 0.43150(5) 0.43848(10) 0.01441(5) 0.0219(3) Uani 1 1 d . . . . .
Mo3 Mo 0.49066(5) 0.63174(10) 0.03884(5) 0.0227(3) Uani 1 1 d . . . . .
Mo4 Mo 1.00067(5) 0.39083(10) 0.44224(5) 0.0219(3) Uani 1 1 d . . . . .
Mo5 Mo 1.06081(5) 0.42173(10) 0.56466(5) 0.0218(3) Uani 1 1 d . . . . .
Mo6 Mo 0.93595(4) 0.42371(9) 0.51568(5) 0.0206(3) Uani 1 1 d . . . . .
Br1 Br 0.36935(5) 0.62352(11) -0.02417(6) 0.0277(3) Uani 1 1 d . . . . .
Br2 Br 0.50386(6) 0.74421(11) -0.05246(7) 0.0319(3) Uani 1 1 d . . . . .
Br3 Br 0.61198(6) 0.63808(12) 0.10026(6) 0.0304(3) Uani 1 1 d . . . . .
Br4 Br 0.47693(6) 0.51488(12) 0.12849(6) 0.0299(3) Uani 1 1 d . . . . .
Br5 Br 0.63304(7) 0.37433(15) 0.18437(7) 0.0458(4) Uani 1 1 d . . . . .
Br6 Br 0.48106(7) 0.81420(13) 0.09451(8) 0.0428(4) Uani 1 1 d . . . . .
Br7 Br 0.33520(6) 0.35601(12) 0.03365(7) 0.0339(4) Uani 1 1 d . . . . .
Br8 Br 1.12337(5) 0.38877(11) 0.49181(6) 0.0259(3) Uani 1 1 d . . . . .
Br9 Br 0.99824(6) 0.23869(11) 0.52172(6) 0.0277(3) Uani 1 1 d . . . . .
Br10 Br 0.87814(5) 0.39318(11) 0.39572(6) 0.0263(3) Uani 1 1 d . . . . .
Br11 Br 0.99585(6) 0.45368(12) 0.63593(6) 0.0283(3) Uani 1 1 d . . . . .
Br12 Br 0.99845(6) 0.24544(12) 0.35776(7) 0.0361(4) Uani 1 1 d . . . . .
Br13 Br 1.14694(6) 0.31901(12) 0.65578(6) 0.0341(4) Uani 1 1 d . . . . .
Br14 Br 0.84443(6) 0.32401(12) 0.53594(6) 0.0306(3) Uani 1 1 d . . . . .
N1 N 0.6552(4) 0.5261(9) 0.3668(5) 0.028(3) Uani 1 1 d . . . . .
N2 N 0.8580(5) 0.4911(9) 0.1425(5) 0.026(3) Uani 1 1 d . . . . .
C11 C 0.5902(5) 0.5706(12) 0.3573(6) 0.031(3) Uani 1 1 d . . . . .
H11A H 0.5947 0.6476 0.3741 0.037 Uiso 1 1 calc R U . . .
H11B H 0.5720 0.5246 0.3823 0.037 Uiso 1 1 calc R U . . .
C12 C 0.5434(7) 0.5720(18) 0.2883(7) 0.074(6) Uani 1 1 d . . . . .
H12A H 0.5320 0.4946 0.2733 0.089 Uiso 1 1 calc R U . . .
H12B H 0.5633 0.6079 0.2614 0.089 Uiso 1 1 calc R U . . .
C13 C 0.4830(6) 0.6373(15) 0.2836(7) 0.049(4) Uani 1 1 d . . . . .
H13A H 0.4949 0.7050 0.3102 0.059 Uiso 0.658(17) 1 calc R U P A 1
H13B H 0.4599 0.6610 0.2394 0.059 Uiso 0.658(17) 1 calc R U P A 1
H13C H 0.4462 0.6104 0.2472 0.059 Uiso 0.342(17) 1 calc R U P A 2
H13D H 0.4741 0.6268 0.3224 0.059 Uiso 0.342(17) 1 calc R U P A 2
C14 C 0.4412(10) 0.565(2) 0.3048(12) 0.055(6) Uani 0.658(17) 1 d . . P A 1
H14A H 0.4673 0.5171 0.3393 0.082 Uiso 0.658(17) 1 calc R U P A 1
H14B H 0.4146 0.5190 0.2696 0.082 Uiso 0.658(17) 1 calc R U P A 1
H14C H 0.4143 0.6124 0.3194 0.082 Uiso 0.658(17) 1 calc R U P A 1
C14' C 0.494(2) 0.748(4) 0.276(2) 0.055(6) Uani 0.342(17) 1 d . . P A 2
H14D H 0.4538 0.7872 0.2573 0.082 Uiso 0.342(17) 1 calc R U P A 2
H14E H 0.5177 0.7542 0.2480 0.082 Uiso 0.342(17) 1 calc R U P A 2
H14F H 0.5189 0.7805 0.3170 0.082 Uiso 0.342(17) 1 calc R U P A 2
C21 C 0.6503(5) 0.4025(11) 0.3494(6) 0.028(3) Uani 1 1 d . . . . .
H21A H 0.6287 0.3633 0.3738 0.033 Uiso 1 1 calc R U . . .
H21B H 0.6233 0.3952 0.3042 0.033 Uiso 1 1 calc R U . . .
C22 C 0.7129(6) 0.3434(12) 0.3607(6) 0.034(4) Uani 1 1 d . . . . .
H22A H 0.7333 0.3770 0.3336 0.041 Uiso 1 1 calc R U . . .
H22B H 0.7414 0.3534 0.4052 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7023(6) 0.2191(11) 0.3461(6) 0.035(4) Uani 1 1 d . . . . .
H23A H 0.6681 0.2099 0.3042 0.042 Uiso 1 1 calc R U . . .
H23B H 0.7413 0.1866 0.3439 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6852(7) 0.1567(13) 0.3936(8) 0.054(5) Uani 1 1 d . . . . .
H24A H 0.7120 0.1816 0.4360 0.081 Uiso 1 1 calc R U . . .
H24B H 0.6915 0.0767 0.3895 0.081 Uiso 1 1 calc R U . . .
H24C H 0.6408 0.1708 0.3867 0.081 Uiso 1 1 calc R U . . .
C31 C 0.6841(6) 0.5885(11) 0.3255(6) 0.032(3) Uani 1 1 d . . . . .
H31A H 0.7278 0.5611 0.3360 0.038 Uiso 1 1 calc R U . . .
H31B H 0.6598 0.5688 0.2809 0.038 Uiso 1 1 calc R U . . .
C32 C 0.6862(7) 0.7156(11) 0.3312(7) 0.038(4) Uani 1 1 d . . . . .
H32A H 0.6482 0.7425 0.3381 0.045 Uiso 1 1 calc R U . . .
H32B H 0.7239 0.7385 0.3678 0.045 Uiso 1 1 calc R U . . .
C33 C 0.6884(6) 0.7670(12) 0.2711(7) 0.040(4) Uani 1 1 d . . . . .
H33A H 0.6469 0.7574 0.2364 0.048 Uiso 1 1 calc R U . . .
H33B H 0.7205 0.7277 0.2592 0.048 Uiso 1 1 calc R U . . .
C34 C 0.7047(9) 0.8910(14) 0.2800(9) 0.080(6) Uani 1 1 d . . . . .
H34A H 0.6781 0.9274 0.2995 0.120 Uiso 1 1 calc R U . . .
H34B H 0.6971 0.9252 0.2389 0.120 Uiso 1 1 calc R U . . .
H34C H 0.7493 0.8998 0.3072 0.120 Uiso 1 1 calc R U . . .
C41 C 0.6983(5) 0.5447(11) 0.4359(6) 0.026(3) Uani 1 1 d . . . . .
H41A H 0.6979 0.6254 0.4450 0.031 Uiso 1 1 calc R U . . .
H41B H 0.7419 0.5253 0.4405 0.031 Uiso 1 1 calc R U . . .
C42 C 0.6830(6) 0.4808(11) 0.4866(6) 0.032(3) Uani 1 1 d . . . . .
H42A H 0.7232 0.4605 0.5209 0.039 Uiso 1 1 calc R U . . .
H42B H 0.6612 0.4106 0.4679 0.039 Uiso 1 1 calc R U . . .
C43 C 0.6410(7) 0.5450(14) 0.5162(7) 0.051(4) Uani 1 1 d . . . . .
H43A H 0.6579 0.6212 0.5285 0.061 Uiso 1 1 calc R U . . .
H43B H 0.5973 0.5514 0.4849 0.061 Uiso 1 1 calc R U . . .
C44 C 0.6413(7) 0.4822(15) 0.5729(7) 0.063(5) Uani 1 1 d . . . . .
H44A H 0.6234 0.4077 0.5602 0.094 Uiso 1 1 calc R U . . .
H44B H 0.6159 0.5226 0.5923 0.094 Uiso 1 1 calc R U . . .
H44C H 0.6848 0.4754 0.6034 0.094 Uiso 1 1 calc R U . . .
C51 C 0.9298(5) 0.4703(11) 0.1757(6) 0.028(3) Uani 1 1 d . . . . .
H51A H 0.9523 0.5324 0.1645 0.034 Uiso 1 1 calc R U . . .
H51B H 0.9404 0.4740 0.2217 0.034 Uiso 1 1 calc R U . . .
C52 C 0.9558(6) 0.3616(11) 0.1614(7) 0.041(4) Uani 1 1 d . . . . .
H52A H 0.9336 0.2979 0.1715 0.049 Uiso 1 1 calc R U . . .
H52B H 0.9485 0.3581 0.1160 0.049 Uiso 1 1 calc R U . . .
C53 C 1.0255(6) 0.3540(13) 0.1998(7) 0.047(4) Uani 1 1 d . . . . .
H53A H 1.0317 0.3597 0.2449 0.056 Uiso 1 1 calc R U . . .
H53B H 1.0404 0.2793 0.1932 0.056 Uiso 1 1 calc R U . . .
C54 C 1.0656(7) 0.4382(12) 0.1863(9) 0.066(6) Uani 1 1 d . . . . .
H54A H 1.0738 0.4159 0.1489 0.098 Uiso 1 1 calc R U . . .
H54B H 1.1057 0.4442 0.2224 0.098 Uiso 1 1 calc R U . . .
H54C H 1.0440 0.5105 0.1787 0.098 Uiso 1 1 calc R U . . .
C61 C 0.8214(6) 0.3963(11) 0.1588(6) 0.032(3) Uani 1 1 d . . . . .
H61A H 0.7758 0.4138 0.1393 0.039 Uiso 1 1 calc R U . . .
H61B H 0.8286 0.3272 0.1387 0.039 Uiso 1 1 calc R U . . .
C62 C 0.8372(6) 0.3720(12) 0.2283(6) 0.039(4) Uani 1 1 d . . . . .
H62A H 0.8245 0.4359 0.2483 0.047 Uiso 1 1 calc R U . . .
H62B H 0.8833 0.3608 0.2499 0.047 Uiso 1 1 calc R U . . .
C63 C 0.8017(6) 0.2661(13) 0.2346(6) 0.038(4) Uani 1 1 d . . . . .
H63A H 0.8069 0.2580 0.2793 0.045 Uiso 1 1 calc R U . . .
H63B H 0.7561 0.2772 0.2099 0.045 Uiso 1 1 calc R U . . .
C64 C 0.8209(8) 0.1628(14) 0.2144(9) 0.069(6) Uani 1 1 d . . . . .
H64A H 0.8208 0.1720 0.1718 0.103 Uiso 1 1 calc R U . . .
H64B H 0.7915 0.1033 0.2143 0.103 Uiso 1 1 calc R U . . .
H64C H 0.8636 0.1431 0.2433 0.103 Uiso 1 1 calc R U . . .
C71 C 0.8477(5) 0.6023(10) 0.1680(6) 0.029(3) Uani 1 1 d . . . . .
H71A H 0.8734 0.6588 0.1568 0.034 Uiso 1 1 calc R U . . .
H71B H 0.8639 0.5973 0.2145 0.034 Uiso 1 1 calc R U . . .
C72 C 0.7799(6) 0.6436(12) 0.1452(6) 0.037(4) Uani 1 1 d . . . . .
H72A H 0.7555 0.5986 0.1645 0.044 Uiso 1 1 calc R U . . .
H72B H 0.7599 0.6356 0.0989 0.044 Uiso 1 1 calc R U . . .
C73 C 0.7794(6) 0.7681(11) 0.1638(6) 0.033(3) Uani 1 1 d . . . . .
H73A H 0.7353 0.7905 0.1560 0.040 Uiso 1 1 calc R U . . .
H73B H 0.8042 0.7763 0.2094 0.040 Uiso 1 1 calc R U . . .
C74 C 0.8062(6) 0.8461(12) 0.1278(8) 0.049(4) Uani 1 1 d . . . . .
H74A H 0.8507 0.8276 0.1373 0.073 Uiso 1 1 calc R U . . .
H74B H 0.8031 0.9233 0.1404 0.073 Uiso 1 1 calc R U . . .
H74C H 0.7823 0.8379 0.0825 0.073 Uiso 1 1 calc R U . . .
C81 C 0.8359(6) 0.4908(11) 0.0718(6) 0.031(3) Uani 1 1 d . . . . .
H81A H 0.7893 0.4971 0.0542 0.037 Uiso 1 1 calc R U . . .
H81B H 0.8469 0.4179 0.0583 0.037 Uiso 1 1 calc R U . . .
C82 C 0.8626(7) 0.5817(12) 0.0433(6) 0.040(4) Uani 1 1 d . . . . .
H82A H 0.9093 0.5774 0.0610 0.048 Uiso 1 1 calc R U . . .
H82B H 0.8501 0.6553 0.0545 0.048 Uiso 1 1 calc R U . . .
C83 C 0.8382(6) 0.5707(12) -0.0300(6) 0.039(4) Uani 1 1 d . . . . .
H83A H 0.7916 0.5641 -0.0471 0.047 Uiso 1 1 calc R U . . .
H83B H 0.8493 0.6390 -0.0479 0.047 Uiso 1 1 calc R U . . .
C84 C 0.8658(8) 0.4716(12) -0.0500(8) 0.055(5) Uani 1 1 d . . . . .
H84A H 0.9116 0.4812 -0.0365 0.083 Uiso 1 1 calc R U . . .
H84B H 0.8471 0.4645 -0.0959 0.083 Uiso 1 1 calc R U . . .
H84C H 0.8568 0.4043 -0.0306 0.083 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Br5 2.5820(17) . ?
Mo1 Br2 2.5969(18) 3_665 ?
Mo1 Br1 2.5969(15) 3_665 ?
Mo1 Br4 2.5997(15) . ?
Mo1 Br3 2.6026(18) . ?
Mo1 Mo2 2.6285(15) 3_665 ?
Mo1 Mo3 2.6287(16) . ?
Mo1 Mo3 2.6354(15) 3_665 ?
Mo1 Mo2 2.6393(14) . ?
Mo2 Br4 2.5896(17) . ?
Mo2 Br7 2.5928(16) . ?
Mo2 Br3 2.6012(17) 3_665 ?
Mo2 Br2 2.6023(17) 3_665 ?
Mo2 Br1 2.6034(17) . ?
Mo2 Mo1 2.6285(15) 3_665 ?
Mo2 Mo3 2.6344(16) . ?
Mo2 Mo3 2.6386(14) 3_665 ?
Mo3 Br6 2.5815(18) . ?
Mo3 Br2 2.5965(17) . ?
Mo3 Br3 2.5965(16) . ?
Mo3 Br4 2.5976(17) . ?
Mo3 Br1 2.6024(16) . ?
Mo3 Mo1 2.6355(15) 3_665 ?
Mo3 Mo2 2.6386(14) 3_665 ?
Mo4 Br12 2.5892(17) . ?
Mo4 Br9 2.5905(17) . ?
Mo4 Br10 2.5944(15) . ?
Mo4 Br8 2.5995(15) . ?
Mo4 Br11 2.6051(17) 3_766 ?
Mo4 Mo5 2.6226(16) 3_766 ?
Mo4 Mo6 2.6313(16) 3_766 ?
Mo4 Mo5 2.6451(15) . ?
Mo4 Mo6 2.6479(14) . ?
Mo5 Br13 2.5821(17) . ?
Mo5 Br10 2.5970(17) 3_766 ?
Mo5 Br8 2.5978(15) . ?
Mo5 Br9 2.6024(17) . ?
Mo5 Br11 2.6090(15) . ?
Mo5 Mo4 2.6226(16) 3_766 ?
Mo5 Mo6 2.6305(15) 3_766 ?
Mo5 Mo6 2.6443(14) . ?
Mo6 Br10 2.5892(17) . ?
Mo6 Br14 2.5938(15) . ?
Mo6 Br8 2.5967(17) 3_766 ?
Mo6 Br11 2.6001(17) . ?
Mo6 Br9 2.6103(17) . ?
Mo6 Mo5 2.6304(15) 3_766 ?
Mo6 Mo4 2.6313(16) 3_766 ?
Br1 Mo1 2.5969(15) 3_665 ?
Br2 Mo1 2.5970(18) 3_665 ?
Br2 Mo2 2.6024(17) 3_665 ?
Br3 Mo2 2.6013(17) 3_665 ?
Br8 Mo6 2.5967(17) 3_766 ?
Br10 Mo5 2.5969(17) 3_766 ?
Br11 Mo4 2.6049(17) 3_766 ?
N1 C11 1.514(14) . ?
N1 C21 1.528(16) . ?
N1 C41 1.535(15) . ?
N1 C31 1.536(15) . ?
N2 C81 1.505(15) . ?
N2 C71 1.509(15) . ?
N2 C61 1.534(15) . ?
N2 C51 1.549(14) . ?
C11 C12 1.541(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.553(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14' 1.37(4) . ?
C13 C14 1.50(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C21 C22 1.527(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.526(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.487(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C32 1.529(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.525(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.53(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.535(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.564(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.50(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C52 1.517(17) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.506(17) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.470(19) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C62 1.522(17) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.541(18) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.45(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 C72 1.519(16) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.553(17) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.518(18) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C81 C82 1.509(17) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.564(18) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.493(18) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?

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
Br5 Mo1 Br2 91.88(6) . 3_665 ?
Br5 Mo1 Br1 89.48(5) . 3_665 ?
Br2 Mo1 Br1 89.70(5) 3_665 3_665 ?
Br5 Mo1 Br4 91.45(5) . . ?
Br2 Mo1 Br4 89.71(5) 3_665 . ?
Br1 Mo1 Br4 178.92(6) 3_665 . ?
Br5 Mo1 Br3 89.16(6) . . ?
Br2 Mo1 Br3 178.96(7) 3_665 . ?
Br1 Mo1 Br3 90.36(5) 3_665 . ?
Br4 Mo1 Br3 90.21(5) . . ?
Br5 Mo1 Mo2 133.32(6) . 3_665 ?
Br2 Mo1 Mo2 119.55(6) 3_665 3_665 ?
Br1 Mo1 Mo2 59.76(4) 3_665 3_665 ?
Br4 Mo1 Mo2 119.83(6) . 3_665 ?
Br3 Mo1 Mo2 59.64(4) . 3_665 ?
Br5 Mo1 Mo3 134.51(6) . . ?
Br2 Mo1 Mo3 119.60(5) 3_665 . ?
Br1 Mo1 Mo3 120.01(6) 3_665 . ?
Br4 Mo1 Mo3 59.58(4) . . ?
Br3 Mo1 Mo3 59.51(5) . . ?
Mo2 Mo1 Mo3 60.25(4) 3_665 . ?
Br5 Mo1 Mo3 135.34(7) . 3_665 ?
Br2 Mo1 Mo3 59.49(5) 3_665 3_665 ?
Br1 Mo1 Mo3 59.65(4) 3_665 3_665 ?
Br4 Mo1 Mo3 119.27(5) . 3_665 ?
Br3 Mo1 Mo3 119.69(6) . 3_665 ?
Mo2 Mo1 Mo3 60.06(4) 3_665 3_665 ?
Mo3 Mo1 Mo3 90.11(5) . 3_665 ?
Br5 Mo1 Mo2 136.48(6) . . ?
Br2 Mo1 Mo2 59.59(5) 3_665 . ?
Br1 Mo1 Mo2 119.68(5) 3_665 . ?
Br4 Mo1 Mo2 59.24(4) . . ?
Br3 Mo1 Mo2 119.52(6) . . ?
Mo2 Mo1 Mo2 90.19(4) 3_665 . ?
Mo3 Mo1 Mo2 60.01(4) . . ?
Mo3 Mo1 Mo2 60.03(4) 3_665 . ?
Br4 Mo2 Br7 90.55(5) . . ?
Br4 Mo2 Br3 178.91(6) . 3_665 ?
Br7 Mo2 Br3 90.47(5) . 3_665 ?
Br4 Mo2 Br2 89.82(6) . 3_665 ?
Br7 Mo2 Br2 91.88(6) . 3_665 ?
Br3 Mo2 Br2 89.75(6) 3_665 3_665 ?
Br4 Mo2 Br1 90.16(5) . . ?
Br7 Mo2 Br1 89.63(5) . . ?
Br3 Mo2 Br1 90.24(5) 3_665 . ?
Br2 Mo2 Br1 178.50(6) 3_665 . ?
Br4 Mo2 Mo1 119.73(6) . 3_665 ?
Br7 Mo2 Mo1 134.24(6) . 3_665 ?
Br3 Mo2 Mo1 59.69(5) 3_665 3_665 ?
Br2 Mo2 Mo1 119.26(5) 3_665 3_665 ?
Br1 Mo2 Mo1 59.52(4) . 3_665 ?
Br4 Mo2 Mo3 59.63(5) . . ?
Br7 Mo2 Mo3 134.35(6) . . ?
Br3 Mo2 Mo3 119.78(6) 3_665 . ?
Br2 Mo2 Mo3 119.18(5) 3_665 . ?
Br1 Mo2 Mo3 59.58(4) . . ?
Mo1 Mo2 Mo3 60.10(4) 3_665 . ?
Br4 Mo2 Mo3 119.53(5) . 3_665 ?
Br7 Mo2 Mo3 135.72(6) . 3_665 ?
Br3 Mo2 Mo3 59.41(4) 3_665 3_665 ?
Br2 Mo2 Mo3 59.39(4) 3_665 3_665 ?
Br1 Mo2 Mo3 119.39(5) . 3_665 ?
Mo1 Mo2 Mo3 59.88(4) 3_665 3_665 ?
Mo3 Mo2 Mo3 89.92(5) . 3_665 ?
Br4 Mo2 Mo1 59.62(4) . . ?
Br7 Mo2 Mo1 135.94(6) . . ?
Br3 Mo2 Mo1 119.32(5) 3_665 . ?
Br2 Mo2 Mo1 59.39(5) 3_665 . ?
Br1 Mo2 Mo1 119.37(6) . . ?
Mo1 Mo2 Mo1 89.81(5) 3_665 . ?
Mo3 Mo2 Mo1 59.79(4) . . ?
Mo3 Mo2 Mo1 59.91(4) 3_665 . ?
Br6 Mo3 Br2 90.78(6) . . ?
Br6 Mo3 Br3 88.73(5) . . ?
Br2 Mo3 Br3 89.99(5) . . ?
Br6 Mo3 Br4 90.57(6) . . ?
Br2 Mo3 Br4 178.61(6) . . ?
Br3 Mo3 Br4 90.39(5) . . ?
Br6 Mo3 Br1 92.11(5) . . ?
Br2 Mo3 Br1 89.59(5) . . ?
Br3 Mo3 Br1 179.07(6) . . ?
Br4 Mo3 Br1 90.01(5) . . ?
Br6 Mo3 Mo1 133.77(6) . . ?
Br2 Mo3 Mo1 119.48(5) . . ?
Br3 Mo3 Mo1 59.74(5) . . ?
Br4 Mo3 Mo1 59.66(4) . . ?
Br1 Mo3 Mo1 119.81(6) . . ?
Br6 Mo3 Mo2 135.96(5) . . ?
Br2 Mo3 Mo2 119.35(6) . . ?
Br3 Mo3 Mo2 119.94(6) . . ?
Br4 Mo3 Mo2 59.33(5) . . ?
Br1 Mo3 Mo2 59.62(4) . . ?
Mo1 Mo3 Mo2 60.20(4) . . ?
Br6 Mo3 Mo1 136.32(6) . 3_665 ?
Br2 Mo3 Mo1 59.51(5) . 3_665 ?
Br3 Mo3 Mo1 119.64(5) . 3_665 ?
Br4 Mo3 Mo1 119.17(6) . 3_665 ?
Br1 Mo3 Mo1 59.44(4) . 3_665 ?
Mo1 Mo3 Mo1 89.89(5) . 3_665 ?
Mo2 Mo3 Mo1 59.84(4) . 3_665 ?
Br6 Mo3 Mo2 133.94(6) . 3_665 ?
Br2 Mo3 Mo2 59.61(4) . 3_665 ?
Br3 Mo3 Mo2 59.58(4) . 3_665 ?
Br4 Mo3 Mo2 119.52(6) . 3_665 ?
Br1 Mo3 Mo2 119.50(6) . 3_665 ?
Mo1 Mo3 Mo2 59.87(4) . 3_665 ?
Mo2 Mo3 Mo2 90.08(5) . 3_665 ?
Mo1 Mo3 Mo2 60.06(4) 3_665 3_665 ?
Br12 Mo4 Br9 92.89(6) . . ?
Br12 Mo4 Br10 89.04(5) . . ?
Br9 Mo4 Br10 89.63(5) . . ?
Br12 Mo4 Br8 92.13(5) . . ?
Br9 Mo4 Br8 89.36(5) . . ?
Br10 Mo4 Br8 178.50(6) . . ?
Br12 Mo4 Br11 88.07(6) . 3_766 ?
Br9 Mo4 Br11 178.93(7) . 3_766 ?
Br10 Mo4 Br11 90.85(5) . 3_766 ?
Br8 Mo4 Br11 90.14(5) . 3_766 ?
Br12 Mo4 Mo5 132.14(6) . 3_766 ?
Br9 Mo4 Mo5 119.64(5) . 3_766 ?
Br10 Mo4 Mo5 59.70(4) . 3_766 ?
Br8 Mo4 Mo5 119.96(6) . 3_766 ?
Br11 Mo4 Mo5 59.88(4) 3_766 3_766 ?
Br12 Mo4 Mo6 134.18(6) . 3_766 ?
Br9 Mo4 Mo6 119.40(6) . 3_766 ?
Br10 Mo4 Mo6 120.14(6) . 3_766 ?
Br8 Mo4 Mo6 59.52(4) . 3_766 ?
Br11 Mo4 Mo6 59.54(5) 3_766 3_766 ?
Mo5 Mo4 Mo6 60.44(4) 3_766 3_766 ?
Br12 Mo4 Mo5 137.96(6) . . ?
Br9 Mo4 Mo5 59.60(5) . . ?
Br10 Mo4 Mo5 119.13(5) . . ?
Br8 Mo4 Mo5 59.38(4) . . ?
Br11 Mo4 Mo5 119.34(6) 3_766 . ?
Mo5 Mo4 Mo5 89.90(5) 3_766 . ?
Mo6 Mo4 Mo5 59.81(4) 3_766 . ?
Br12 Mo4 Mo6 135.54(6) . . ?
Br9 Mo4 Mo6 59.76(4) . . ?
Br10 Mo4 Mo6 59.19(4) . . ?
Br8 Mo4 Mo6 119.32(5) . . ?
Br11 Mo4 Mo6 119.75(6) 3_766 . ?
Mo5 Mo4 Mo6 59.87(4) 3_766 . ?
Mo6 Mo4 Mo6 90.16(5) 3_766 . ?
Mo5 Mo4 Mo6 59.95(4) . . ?
Br13 Mo5 Br10 88.75(5) . 3_766 ?
Br13 Mo5 Br8 90.60(5) . . ?
Br10 Mo5 Br8 90.13(5) 3_766 . ?
Br13 Mo5 Br9 92.74(6) . . ?
Br10 Mo5 Br9 178.35(6) 3_766 . ?
Br8 Mo5 Br9 89.14(5) . . ?
Br13 Mo5 Br11 90.25(5) . . ?
Br10 Mo5 Br11 90.71(5) 3_766 . ?
Br8 Mo5 Br11 178.82(6) . . ?
Br9 Mo5 Br11 90.01(5) . . ?
Br13 Mo5 Mo4 133.33(6) . 3_766 ?
Br10 Mo5 Mo4 59.61(4) 3_766 3_766 ?
Br8 Mo5 Mo4 120.10(6) . 3_766 ?
Br9 Mo5 Mo4 119.60(5) . 3_766 ?
Br11 Mo5 Mo4 59.72(4) . 3_766 ?
Br13 Mo5 Mo6 133.52(5) . 3_766 ?
Br10 Mo5 Mo6 59.38(4) 3_766 3_766 ?
Br8 Mo5 Mo6 59.55(4) . 3_766 ?
Br9 Mo5 Mo6 118.99(5) . 3_766 ?
Br11 Mo5 Mo6 120.27(6) . 3_766 ?
Mo4 Mo5 Mo6 60.55(4) 3_766 3_766 ?
Br13 Mo5 Mo6 136.19(6) . . ?
Br10 Mo5 Mo6 119.55(6) 3_766 . ?
Br8 Mo5 Mo6 119.52(5) . . ?
Br9 Mo5 Mo6 59.66(4) . . ?
Br11 Mo5 Mo6 59.33(4) . . ?
Mo4 Mo5 Mo6 59.94(4) 3_766 . ?
Mo6 Mo5 Mo6 90.25(4) 3_766 . ?
Br13 Mo5 Mo4 136.55(6) . . ?
Br10 Mo5 Mo4 119.21(6) 3_766 . ?
Br8 Mo5 Mo4 59.44(4) . . ?
Br9 Mo5 Mo4 59.16(4) . . ?
Br11 Mo5 Mo4 119.41(5) . . ?
Mo4 Mo5 Mo4 90.10(5) 3_766 . ?
Mo6 Mo5 Mo4 59.84(4) 3_766 . ?
Mo6 Mo5 Mo4 60.08(4) . . ?
Br10 Mo6 Br14 89.92(5) . . ?
Br10 Mo6 Br8 90.32(5) . 3_766 ?
Br14 Mo6 Br8 88.63(5) . 3_766 ?
Br10 Mo6 Br11 179.01(5) . . ?
Br14 Mo6 Br11 90.86(5) . . ?
Br8 Mo6 Br11 90.31(5) 3_766 . ?
Br10 Mo6 Br9 89.31(5) . . ?
Br14 Mo6 Br9 93.32(5) . . ?
Br8 Mo6 Br9 178.02(6) 3_766 . ?
Br11 Mo6 Br9 90.03(5) . . ?
Br10 Mo6 Mo5 59.67(4) . 3_766 ?
Br14 Mo6 Mo5 133.16(5) . 3_766 ?
Br8 Mo6 Mo5 59.60(4) 3_766 3_766 ?
Br11 Mo6 Mo5 120.08(6) . 3_766 ?
Br9 Mo6 Mo5 118.61(5) . 3_766 ?
Br10 Mo6 Mo4 120.02(6) . 3_766 ?
Br14 Mo6 Mo4 133.89(6) . 3_766 ?
Br8 Mo6 Mo4 59.63(4) 3_766 3_766 ?
Br11 Mo6 Mo4 59.73(4) . 3_766 ?
Br9 Mo6 Mo4 118.98(5) . 3_766 ?
Mo5 Mo6 Mo4 60.36(4) 3_766 3_766 ?
Br10 Mo6 Mo5 119.35(5) . . ?
Br14 Mo6 Mo5 137.08(6) . . ?
Br8 Mo6 Mo5 119.24(6) 3_766 . ?
Br11 Mo6 Mo5 59.66(4) . . ?
Br9 Mo6 Mo5 59.37(4) . . ?
Mo5 Mo6 Mo5 89.75(4) 3_766 . ?
Mo4 Mo6 Mo5 59.62(4) 3_766 . ?
Br10 Mo6 Mo4 59.38(4) . . ?
Br14 Mo6 Mo4 136.20(6) . . ?
Br8 Mo6 Mo4 119.18(5) 3_766 . ?
Br11 Mo6 Mo4 119.64(5) . . ?
Br9 Mo6 Mo4 59.03(4) . . ?
Mo5 Mo6 Mo4 59.58(4) 3_766 . ?
Mo4 Mo6 Mo4 89.85(5) 3_766 . ?
Mo5 Mo6 Mo4 59.97(4) . . ?
Mo1 Br1 Mo3 60.91(4) 3_665 . ?
Mo1 Br1 Mo2 60.72(4) 3_665 . ?
Mo3 Br1 Mo2 60.80(4) . . ?
Mo3 Br2 Mo1 60.99(4) . 3_665 ?
Mo3 Br2 Mo2 61.00(4) . 3_665 ?
Mo1 Br2 Mo2 61.01(5) 3_665 3_665 ?
Mo3 Br3 Mo2 61.01(4) . 3_665 ?
Mo3 Br3 Mo1 60.74(4) . . ?
Mo2 Br3 Mo1 60.68(4) 3_665 . ?
Mo2 Br4 Mo3 61.04(4) . . ?
Mo2 Br4 Mo1 61.14(4) . . ?
Mo3 Br4 Mo1 60.76(4) . . ?
Mo6 Br8 Mo5 60.85(4) 3_766 . ?
Mo6 Br8 Mo4 60.85(4) 3_766 . ?
Mo5 Br8 Mo4 61.19(4) . . ?
Mo4 Br9 Mo5 61.24(4) . . ?
Mo4 Br9 Mo6 61.21(4) . . ?
Mo5 Br9 Mo6 60.97(4) . . ?
Mo6 Br10 Mo4 61.44(4) . . ?
Mo6 Br10 Mo5 60.95(4) . 3_766 ?
Mo4 Br10 Mo5 60.69(4) . 3_766 ?
Mo6 Br11 Mo4 60.73(4) . 3_766 ?
Mo6 Br11 Mo5 61.01(4) . . ?
Mo4 Br11 Mo5 60.40(4) 3_766 . ?
C11 N1 C21 109.5(9) . . ?
C11 N1 C41 108.3(9) . . ?
C21 N1 C41 111.5(10) . . ?
C11 N1 C31 111.3(10) . . ?
C21 N1 C31 108.5(9) . . ?
C41 N1 C31 107.8(9) . . ?
C81 N2 C71 112.3(10) . . ?
C81 N2 C61 105.4(9) . . ?
C71 N2 C61 112.6(9) . . ?
C81 N2 C51 113.2(9) . . ?
C71 N2 C51 104.0(9) . . ?
C61 N2 C51 109.5(10) . . ?
N1 C11 C12 114.7(10) . . ?
N1 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 109.6(12) . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14' C13 C12 107(2) . . ?
C14 C13 C12 110.0(16) . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C14' C13 H13C 110.3 . . ?
C12 C13 H13C 110.3 . . ?
C14' C13 H13D 110.3 . . ?
C12 C13 H13D 110.3 . . ?
H13C C13 H13D 108.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14' H14D 109.5 . . ?
C13 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C22 C21 N1 115.7(10) . . ?
C22 C21 H21A 108.4 . . ?
N1 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
N1 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 C21 110.8(10) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 113.2(11) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C31 N1 116.0(10) . . ?
C32 C31 H31A 108.3 . . ?
N1 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
N1 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C33 C32 C31 109.6(11) . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 C34 111.2(13) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C41 C42 117.8(10) . . ?
N1 C41 H41A 107.9 . . ?
C42 C41 H41A 107.9 . . ?
N1 C41 H41B 107.9 . . ?
C42 C41 H41B 107.9 . . ?
H41A C41 H41B 107.2 . . ?
C41 C42 C43 115.4(11) . . ?
C41 C42 H42A 108.4 . . ?
C43 C42 H42A 108.4 . . ?
C41 C42 H42B 108.4 . . ?
C43 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 C42 108.8(13) . . ?
C44 C43 H43A 109.9 . . ?
C42 C43 H43A 109.9 . . ?
C44 C43 H43B 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C51 N2 117.4(10) . . ?
C52 C51 H51A 108.0 . . ?
N2 C51 H51A 108.0 . . ?
C52 C51 H51B 108.0 . . ?
N2 C51 H51B 108.0 . . ?
H51A C51 H51B 107.2 . . ?
C53 C52 C51 109.8(11) . . ?
C53 C52 H52A 109.7 . . ?
C51 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C54 C53 C52 116.1(13) . . ?
C54 C53 H53A 108.3 . . ?
C52 C53 H53A 108.3 . . ?
C54 C53 H53B 108.3 . . ?
C52 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C62 C61 N2 117.2(11) . . ?
C62 C61 H61A 108.0 . . ?
N2 C61 H61A 108.0 . . ?
C62 C61 H61B 108.0 . . ?
N2 C61 H61B 108.0 . . ?
H61A C61 H61B 107.2 . . ?
C61 C62 C63 109.1(11) . . ?
C61 C62 H62A 109.9 . . ?
C63 C62 H62A 109.9 . . ?
C61 C62 H62B 109.9 . . ?
C63 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
C64 C63 C62 116.3(12) . . ?
C64 C63 H63A 108.2 . . ?
C62 C63 H63A 108.2 . . ?
C64 C63 H63B 108.2 . . ?
C62 C63 H63B 108.2 . . ?
H63A C63 H63B 107.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N2 C71 C72 116.2(10) . . ?
N2 C71 H71A 108.2 . . ?
C72 C71 H71A 108.2 . . ?
N2 C71 H71B 108.2 . . ?
C72 C71 H71B 108.2 . . ?
H71A C71 H71B 107.4 . . ?
C71 C72 C73 109.3(11) . . ?
C71 C72 H72A 109.8 . . ?
C73 C72 H72A 109.8 . . ?
C71 C72 H72B 109.8 . . ?
C73 C72 H72B 109.8 . . ?
H72A C72 H72B 108.3 . . ?
C74 C73 C72 113.4(11) . . ?
C74 C73 H73A 108.9 . . ?
C72 C73 H73A 108.9 . . ?
C74 C73 H73B 108.9 . . ?
C72 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N2 C81 C82 115.9(11) . . ?
N2 C81 H81A 108.3 . . ?
C82 C81 H81A 108.3 . . ?
N2 C81 H81B 108.3 . . ?
C82 C81 H81B 108.3 . . ?
H81A C81 H81B 107.4 . . ?
C81 C82 C83 111.3(11) . . ?
C81 C82 H82A 109.4 . . ?
C83 C82 H82A 109.4 . . ?
C81 C82 H82B 109.4 . . ?
C83 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
C84 C83 C82 111.9(12) . . ?
C84 C83 H83A 109.2 . . ?
C82 C83 H83A 109.2 . . ?
C84 C83 H83B 109.2 . . ?
C82 C83 H83B 109.2 . . ?
H83A C83 H83B 107.9 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_113K
_database_code_depnum_ccdc_archive 'CCDC 2113791'
loop_
_audit_author_name
_audit_author_address
'Norio Saito'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V90 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C32 H72 Br14 Mo6 N2'
_chemical_formula_moiety         ?
_chemical_formula_weight         2179.29
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.0071(10)
_cell_length_b                   11.6664(9)
_cell_length_c                   19.0278(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.481(3)
_cell_angle_gamma                90
_cell_volume                     2887.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.42
_exptl_crystal_description       Chunk
_exptl_crystal_colour            Orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.507
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_vrf_PLAT972_113K                
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From Mo1            -2.64 eA-3  
RESPONSE: The residual density is very low than that of the Mo and Br atoms, this should
be due to an unaccounted atom type. Considering the measurement temperature was
close to the phase transition temperature, the residue is due to instability of
the crystal structure at 113 K.
;
_vrf_PLAT973_113K                
;
PROBLEM: Check Calcd Positive Resid. Density on       Mo2       1.93 eA-3
PROBLEM: Check Calcd Positive Resid. Density on       Mo1       1.67 eA-3 
PROBLEM: Check Calcd Positive Resid. Density on       Mo3       1.65 eA-3   
RESPONSE: The residual density is very low than that of the Mo and Br atoms, this should
be due to an unaccounted atom type. Considering the measurement temperature
was close to the phase transition temperature, the residue is due to instability of
the crystal structure at 113 K.
;
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    10.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3717
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.118
_shelx_estimated_absorpt_T_max   0.243
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      113(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            32465
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_theta_min         2.345
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6537
_reflns_number_gt                5174
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1105P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6537
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1770
_refine_ls_wR_factor_gt          0.1660
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.825
_refine_diff_density_min         -2.488
_refine_diff_density_rms         0.331
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

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'
Br Br -0.2901 2.4595 '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'

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.04515(5) 0.43732(5) 0.41535(3) 0.02090(19) Uani 1 1 d . . . . .
Mo2 Mo 0.13227(5) 0.44575(6) 0.48325(3) 0.02162(19) Uani 1 1 d . . . . .
Mo3 Mo 0.03233(5) 0.63632(5) 0.45407(3) 0.02086(19) Uani 1 1 d . . . . .
Br1 Br 0.20594(6) 0.64397(7) 0.52182(4) 0.0275(2) Uani 1 1 d . . . . .
Br2 Br 0.05478(6) 0.25000(7) 0.44535(4) 0.0274(2) Uani 1 1 d . . . . .
Br3 Br 0.14307(6) 0.37244(6) 0.61199(4) 0.0241(2) Uani 1 1 d . . . . .
Br4 Br 0.11653(6) 0.51786(7) 0.35465(4) 0.0262(2) Uani 1 1 d . . . . .
Br5 Br -0.10905(7) 0.35225(7) 0.29753(4) 0.0316(2) Uani 1 1 d . . . . .
Br6 Br 0.08230(7) 0.82386(7) 0.39035(4) 0.0343(2) Uani 1 1 d . . . . .
Br7 Br 0.31825(6) 0.37464(8) 0.46272(4) 0.0373(3) Uani 1 1 d . . . . .
N N 0.5253(5) 0.5202(6) 0.2944(3) 0.0264(14) Uani 1 1 d . . . . .
C11 C 0.4507(6) 0.5634(8) 0.2386(4) 0.0331(19) Uani 1 1 d . . . . .
H11A H 0.4649 0.6455 0.2299 0.040 Uiso 1 1 calc R U . . .
H11B H 0.4637 0.5215 0.1943 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3383(7) 0.5500(11) 0.2571(5) 0.056(3) Uani 1 1 d . . . . .
H12A H 0.3259 0.5830 0.3042 0.068 Uiso 1 1 calc R U . . .
H12B H 0.3204 0.4675 0.2587 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2688(8) 0.6119(10) 0.2016(5) 0.054(3) Uani 1 1 d . . . . .
H13A H 0.2931 0.5939 0.1537 0.064 Uiso 1 1 calc R U . . .
H13B H 0.1971 0.5845 0.2057 0.064 Uiso 1 1 calc R U . . .
C14 C 0.2725(9) 0.7347(11) 0.2130(6) 0.067(3) Uani 1 1 d . . . . .
H14A H 0.2478 0.7522 0.2604 0.100 Uiso 1 1 calc R U . . .
H14B H 0.2287 0.7732 0.1782 0.100 Uiso 1 1 calc R U . . .
H14C H 0.3435 0.7616 0.2083 0.100 Uiso 1 1 calc R U . . .
C21 C 0.5052(6) 0.3924(7) 0.3060(4) 0.0291(17) Uani 1 1 d . . . . .
H21A H 0.4352 0.3834 0.3251 0.035 Uiso 1 1 calc R U . . .
H21B H 0.5064 0.3535 0.2597 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5799(7) 0.3322(7) 0.3545(4) 0.0345(19) Uani 1 1 d . . . . .
H22A H 0.5814 0.3714 0.4007 0.041 Uiso 1 1 calc R U . . .
H22B H 0.6499 0.3354 0.3345 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5478(8) 0.2075(7) 0.3642(4) 0.039(2) Uani 1 1 d . . . . .
H23A H 0.5936 0.1716 0.3997 0.047 Uiso 1 1 calc R U . . .
H23B H 0.4769 0.2054 0.3826 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5518(11) 0.1377(9) 0.2971(6) 0.065(4) Uani 1 1 d . . . . .
H24A H 0.4906 0.1538 0.2684 0.098 Uiso 1 1 calc R U . . .
H24B H 0.5538 0.0559 0.3088 0.098 Uiso 1 1 calc R U . . .
H24C H 0.6135 0.1582 0.2707 0.098 Uiso 1 1 calc R U . . .
C31 C 0.6337(6) 0.5397(7) 0.2672(4) 0.0307(18) Uani 1 1 d . . . . .
H31A H 0.6830 0.5157 0.3043 0.037 Uiso 1 1 calc R U . . .
H31B H 0.6432 0.6231 0.2598 0.037 Uiso 1 1 calc R U . . .
C32 C 0.6619(7) 0.4778(8) 0.1990(4) 0.039(2) Uani 1 1 d . . . . .
H32A H 0.7302 0.4418 0.2056 0.047 Uiso 1 1 calc R U . . .
H32B H 0.6115 0.4153 0.1911 0.047 Uiso 1 1 calc R U . . .
C33 C 0.6651(9) 0.5493(10) 0.1345(5) 0.055(3) Uani 1 1 d . . . . .
H33A H 0.7083 0.6177 0.1437 0.065 Uiso 1 1 calc R U . . .
H33B H 0.5948 0.5762 0.1230 0.065 Uiso 1 1 calc R U . . .
C34 C 0.7084(10) 0.4834(10) 0.0713(5) 0.062(3) Uani 1 1 d . . . . .
H34A H 0.7761 0.4520 0.0837 0.094 Uiso 1 1 calc R U . . .
H34B H 0.7152 0.5356 0.0313 0.094 Uiso 1 1 calc R U . . .
H34C H 0.6617 0.4207 0.0588 0.094 Uiso 1 1 calc R U . . .
C41 C 0.5112(7) 0.5824(7) 0.3638(4) 0.0334(18) Uani 1 1 d . . . . .
H41A H 0.4465 0.5550 0.3851 0.040 Uiso 1 1 calc R U . . .
H41B H 0.5682 0.5598 0.3957 0.040 Uiso 1 1 calc R U . . .
C42 C 0.5076(9) 0.7092(8) 0.3612(5) 0.047(2) Uani 1 1 d . . . . .
H42A H 0.4664 0.7336 0.3199 0.056 Uiso 1 1 calc R U . . .
H42B H 0.5782 0.7395 0.3556 0.056 Uiso 1 1 calc R U . . .
C43 C 0.4613(8) 0.7584(8) 0.4266(5) 0.044(2) Uani 1 1 d . . . . .
H43A H 0.3918 0.7254 0.4323 0.053 Uiso 1 1 calc R U . . .
H43B H 0.5035 0.7336 0.4674 0.053 Uiso 1 1 calc R U . . .
C44 C 0.4524(12) 0.8864(10) 0.4285(7) 0.082(4) Uani 1 1 d . . . . .
H44A H 0.5212 0.9204 0.4320 0.123 Uiso 1 1 calc R U . . .
H44B H 0.4119 0.9093 0.4694 0.123 Uiso 1 1 calc R U . . .
H44C H 0.4184 0.9134 0.3854 0.123 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Br5 2.5827(9) . ?
Mo1 Br4 2.5847(9) . ?
Mo1 Br1 2.5970(10) 3_566 ?
Mo1 Br2 2.6035(10) . ?
Mo1 Br3 2.6091(9) 3_566 ?
Mo1 Mo2 2.6275(9) 3_566 ?
Mo1 Mo3 2.6328(8) 3_566 ?
Mo1 Mo3 2.6336(9) . ?
Mo1 Mo2 2.6371(9) . ?
Mo2 Br7 2.5901(10) . ?
Mo2 Br4 2.5941(9) . ?
Mo2 Br2 2.5959(10) . ?
Mo2 Br3 2.5973(9) . ?
Mo2 Br1 2.6063(10) . ?
Mo2 Mo1 2.6276(9) 3_566 ?
Mo2 Mo3 2.6322(9) . ?
Mo2 Mo3 2.6392(9) 3_566 ?
Mo3 Br6 2.5871(10) . ?
Mo3 Br1 2.5923(9) . ?
Mo3 Br4 2.5929(9) . ?
Mo3 Br2 2.5965(9) 3_566 ?
Mo3 Br3 2.5976(9) 3_566 ?
Mo3 Mo1 2.6328(8) 3_566 ?
Mo3 Mo2 2.6392(9) 3_566 ?
Br1 Mo1 2.5970(10) 3_566 ?
Br2 Mo3 2.5965(9) 3_566 ?
Br3 Mo3 2.5975(9) 3_566 ?
Br3 Mo1 2.6091(9) 3_566 ?
N C41 1.519(10) . ?
N C11 1.518(9) . ?
N C31 1.523(10) . ?
N C21 1.530(10) . ?
C11 C12 1.516(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.562(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.449(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C22 1.508(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.525(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.516(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C32 1.533(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.484(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.539(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.481(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.500(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.498(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

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
Br5 Mo1 Br4 90.51(3) . . ?
Br5 Mo1 Br1 90.27(3) . 3_566 ?
Br4 Mo1 Br1 179.09(3) . 3_566 ?
Br5 Mo1 Br2 91.39(3) . . ?
Br4 Mo1 Br2 89.80(3) . . ?
Br1 Mo1 Br2 89.72(3) 3_566 . ?
Br5 Mo1 Br3 90.04(3) . 3_566 ?
Br4 Mo1 Br3 89.96(3) . 3_566 ?
Br1 Mo1 Br3 90.50(3) 3_566 3_566 ?
Br2 Mo1 Br3 178.55(3) . 3_566 ?
Br5 Mo1 Mo2 134.37(3) . 3_566 ?
Br4 Mo1 Mo2 119.80(3) . 3_566 ?
Br1 Mo1 Mo2 59.85(3) 3_566 3_566 ?
Br2 Mo1 Mo2 119.50(3) . 3_566 ?
Br3 Mo1 Mo2 59.47(2) 3_566 3_566 ?
Br5 Mo1 Mo3 135.33(4) . 3_566 ?
Br4 Mo1 Mo3 119.67(3) . 3_566 ?
Br1 Mo1 Mo3 59.43(2) 3_566 3_566 ?
Br2 Mo1 Mo3 59.45(2) . 3_566 ?
Br3 Mo1 Mo3 119.52(3) 3_566 3_566 ?
Mo2 Mo1 Mo3 60.05(2) 3_566 3_566 ?
Br5 Mo1 Mo3 134.52(3) . . ?
Br4 Mo1 Mo3 59.58(3) . . ?
Br1 Mo1 Mo3 120.06(3) 3_566 . ?
Br2 Mo1 Mo3 119.30(3) . . ?
Br3 Mo1 Mo3 59.40(3) 3_566 . ?
Mo2 Mo1 Mo3 60.22(2) 3_566 . ?
Mo3 Mo1 Mo3 90.15(3) 3_566 . ?
Br5 Mo1 Mo2 135.52(3) . . ?
Br4 Mo1 Mo2 59.56(2) . . ?
Br1 Mo1 Mo2 119.53(3) 3_566 . ?
Br2 Mo1 Mo2 59.38(3) . . ?
Br3 Mo1 Mo2 119.32(3) 3_566 . ?
Mo2 Mo1 Mo2 90.11(3) 3_566 . ?
Mo3 Mo1 Mo2 60.11(2) 3_566 . ?
Mo3 Mo1 Mo2 59.92(2) . . ?
Br7 Mo2 Br4 91.61(3) . . ?
Br7 Mo2 Br2 92.14(3) . . ?
Br4 Mo2 Br2 89.76(3) . . ?
Br7 Mo2 Br3 89.63(3) . . ?
Br4 Mo2 Br3 178.55(3) . . ?
Br2 Mo2 Br3 89.43(3) . . ?
Br7 Mo2 Br1 89.14(3) . . ?
Br4 Mo2 Br1 90.22(3) . . ?
Br2 Mo2 Br1 178.72(3) . . ?
Br3 Mo2 Br1 90.56(3) . . ?
Br7 Mo2 Mo1 133.32(3) . 3_566 ?
Br4 Mo2 Mo1 119.55(3) . 3_566 ?
Br2 Mo2 Mo1 119.46(3) . 3_566 ?
Br3 Mo2 Mo1 59.91(2) . 3_566 ?
Br1 Mo2 Mo1 59.49(3) . 3_566 ?
Br7 Mo2 Mo3 134.34(4) . . ?
Br4 Mo2 Mo3 59.48(2) . . ?
Br2 Mo2 Mo3 119.64(3) . . ?
Br3 Mo2 Mo3 119.98(3) . . ?
Br1 Mo2 Mo3 59.32(3) . . ?
Mo1 Mo2 Mo3 60.07(2) 3_566 . ?
Br7 Mo2 Mo1 136.78(3) . . ?
Br4 Mo2 Mo1 59.21(2) . . ?
Br2 Mo2 Mo1 59.67(2) . . ?
Br3 Mo2 Mo1 119.34(3) . . ?
Br1 Mo2 Mo1 119.29(3) . . ?
Mo1 Mo2 Mo1 89.89(3) 3_566 . ?
Mo3 Mo2 Mo1 59.97(2) . . ?
Br7 Mo2 Mo3 135.57(4) . 3_566 ?
Br4 Mo2 Mo3 119.08(3) . 3_566 ?
Br2 Mo2 Mo3 59.46(3) . 3_566 ?
Br3 Mo2 Mo3 59.47(2) . 3_566 ?
Br1 Mo2 Mo3 119.50(3) . 3_566 ?
Mo1 Mo2 Mo3 60.00(2) 3_566 3_566 ?
Mo3 Mo2 Mo3 90.04(3) . 3_566 ?
Mo1 Mo2 Mo3 59.87(2) . 3_566 ?
Br6 Mo3 Br1 89.01(3) . . ?
Br6 Mo3 Br4 89.97(3) . . ?
Br1 Mo3 Br4 90.55(3) . . ?
Br6 Mo3 Br2 91.51(3) . 3_566 ?
Br1 Mo3 Br2 89.98(3) . 3_566 ?
Br4 Mo3 Br2 178.44(4) . 3_566 ?
Br6 Mo3 Br3 91.69(3) . 3_566 ?
Br1 Mo3 Br3 179.08(3) . 3_566 ?
Br4 Mo3 Br3 90.03(3) . 3_566 ?
Br2 Mo3 Br3 89.42(3) 3_566 3_566 ?
Br6 Mo3 Mo2 133.44(3) . . ?
Br1 Mo3 Mo2 59.84(3) . . ?
Br4 Mo3 Mo2 59.53(2) . . ?
Br2 Mo3 Mo2 119.59(3) 3_566 . ?
Br3 Mo3 Mo2 119.94(3) 3_566 . ?
Br6 Mo3 Mo1 134.75(3) . 3_566 ?
Br1 Mo3 Mo1 59.60(2) . 3_566 ?
Br4 Mo3 Mo1 119.40(3) . 3_566 ?
Br2 Mo3 Mo1 59.71(2) 3_566 3_566 ?
Br3 Mo3 Mo1 119.49(3) 3_566 3_566 ?
Mo2 Mo3 Mo1 59.87(2) . 3_566 ?
Br6 Mo3 Mo1 135.36(3) . . ?
Br1 Mo3 Mo1 119.95(3) . . ?
Br4 Mo3 Mo1 59.27(3) . . ?
Br2 Mo3 Mo1 119.22(3) 3_566 . ?
Br3 Mo3 Mo1 59.83(2) 3_566 . ?
Mo2 Mo3 Mo1 60.11(2) . . ?
Mo1 Mo3 Mo1 89.85(3) 3_566 . ?
Br6 Mo3 Mo2 136.60(3) . 3_566 ?
Br1 Mo3 Mo2 119.63(3) . 3_566 ?
Br4 Mo3 Mo2 119.05(3) . 3_566 ?
Br2 Mo3 Mo2 59.44(3) 3_566 3_566 ?
Br3 Mo3 Mo2 59.46(2) 3_566 3_566 ?
Mo2 Mo3 Mo2 89.96(3) . 3_566 ?
Mo1 Mo3 Mo2 60.03(2) 3_566 3_566 ?
Mo1 Mo3 Mo2 59.78(2) . 3_566 ?
Mo3 Br1 Mo1 60.98(2) . 3_566 ?
Mo3 Br1 Mo2 60.84(2) . . ?
Mo1 Br1 Mo2 60.66(3) 3_566 . ?
Mo2 Br2 Mo3 61.10(3) . 3_566 ?
Mo2 Br2 Mo1 60.95(3) . . ?
Mo3 Br2 Mo1 60.84(2) 3_566 . ?
Mo2 Br3 Mo3 61.07(2) . 3_566 ?
Mo2 Br3 Mo1 60.62(2) . 3_566 ?
Mo3 Br3 Mo1 60.77(2) 3_566 3_566 ?
Mo1 Br4 Mo3 61.15(2) . . ?
Mo1 Br4 Mo2 61.22(2) . . ?
Mo3 Br4 Mo2 60.99(2) . . ?
C41 N C11 111.6(6) . . ?
C41 N C31 110.0(6) . . ?
C11 N C31 107.5(6) . . ?
C41 N C21 108.6(6) . . ?
C11 N C21 108.3(6) . . ?
C31 N C21 110.8(6) . . ?
C12 C11 N 114.5(7) . . ?
C12 C11 H11A 108.6 . . ?
N C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
N C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 110.4(8) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 109.7(10) . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 N 115.6(6) . . ?
C22 C21 H21A 108.4 . . ?
N C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
N C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 C23 110.1(7) . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 113.5(8) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N C31 C32 116.5(6) . . ?
N C31 H31A 108.2 . . ?
C32 C31 H31A 108.2 . . ?
N C31 H31B 108.2 . . ?
C32 C31 H31B 108.2 . . ?
H31A C31 H31B 107.3 . . ?
C33 C32 C31 116.3(8) . . ?
C33 C32 H32A 108.2 . . ?
C31 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
C31 C32 H32B 108.2 . . ?
H32A C32 H32B 107.4 . . ?
C32 C33 C34 112.2(9) . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C41 N 116.9(7) . . ?
C42 C41 H41A 108.1 . . ?
N C41 H41A 108.1 . . ?
C42 C41 H41B 108.1 . . ?
N C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 C43 111.5(8) . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 115.7(9) . . ?
C44 C43 H43A 108.4 . . ?
C42 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C42 C43 H43B 108.4 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_203K
_database_code_depnum_ccdc_archive 'CCDC 2097144'
loop_
_audit_author_name
_audit_author_address
'Norio Saito'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V90 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C32 H72 Br14 Mo6 N2'
_chemical_formula_moiety         ?
_chemical_formula_weight         2179.29
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.1355(4)
_cell_length_b                   11.7629(3)
_cell_length_c                   18.9747(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.7370(10)
_cell_angle_gamma                90
_cell_volume                     2931.57(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    7146
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.63
_exptl_crystal_description       Chunk
_exptl_crystal_colour            Orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    10.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3562
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.120
_shelx_estimated_absorpt_T_max   0.427
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      203(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            33776
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_theta_min         2.324
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5993
_reflns_number_gt                4159
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+0.2194P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5993
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1031
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00078(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

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'
Br Br -0.2901 2.4595 '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'

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.04706(4) 0.43809(5) 0.41553(3) 0.03230(15) Uani 1 1 d . . . . .
Mo2 Mo 0.12991(4) 0.44430(5) 0.48257(3) 0.03367(16) Uani 1 1 d . . . . .
Mo3 Mo -0.03285(4) 0.36548(5) 0.54639(3) 0.03275(15) Uani 1 1 d . . . . .
Br1 Br 0.20613(5) 0.63957(6) 0.52061(3) 0.04416(19) Uani 1 1 d . . . . .
Br2 Br 0.05004(5) 0.25080(6) 0.44537(3) 0.04406(19) Uani 1 1 d . . . . .
Br3 Br 0.14229(5) 0.37194(6) 0.61164(3) 0.03860(18) Uani 1 1 d . . . . .
Br4 Br 0.11301(5) 0.51508(6) 0.35358(3) 0.04231(19) Uani 1 1 d . . . . .
Br5 Br -0.11386(6) 0.35442(6) 0.29785(3) 0.0510(2) Uani 1 1 d . . . . .
Br6 Br -0.08363(6) 0.18057(7) 0.61061(4) 0.0567(2) Uani 1 1 d . . . . .
Br7 Br 0.31284(6) 0.37157(8) 0.46044(4) 0.0607(2) Uani 1 1 d . . . . .
N N 0.5225(4) 0.5237(5) 0.2939(3) 0.0456(14) Uani 1 1 d . . . . .
C11 C 0.4473(5) 0.5681(7) 0.2397(3) 0.0507(19) Uani 1 1 d . . . . .
H11A H 0.4640 0.6476 0.2295 0.061 Uiso 1 1 calc R U . . .
H11B H 0.4557 0.5249 0.1960 0.061 Uiso 1 1 calc R U . . .
C12 C 0.3378(6) 0.5618(11) 0.2605(5) 0.109(4) Uani 1 1 d . . . . .
H12A H 0.3297 0.5948 0.3075 0.131 Uiso 1 1 calc R U . . .
H12B H 0.3161 0.4822 0.2623 0.131 Uiso 1 1 calc R U . . .
C13 C 0.2713(7) 0.6274(15) 0.2067(6) 0.094(4) Uani 1 1 d . . . . .
H13A H 0.2125 0.6581 0.2316 0.113 Uiso 0.416(19) 1 calc R U P A 1
H13B H 0.3109 0.6922 0.1897 0.113 Uiso 0.416(19) 1 calc R U P A 1
H13C H 0.2951 0.6108 0.1590 0.113 Uiso 0.584(19) 1 calc R U P A 2
H13D H 0.2008 0.6007 0.2098 0.113 Uiso 0.584(19) 1 calc R U P A 2
C14 C 0.2405(19) 0.5761(19) 0.1566(14) 0.085(9) Uani 0.416(19) 1 d . . P A 1
H14A H 0.1803 0.6134 0.1377 0.128 Uiso 0.416(19) 1 calc R U P A 1
H14B H 0.2235 0.4991 0.1705 0.128 Uiso 0.416(19) 1 calc R U P A 1
H14C H 0.2927 0.5740 0.1210 0.128 Uiso 0.416(19) 1 calc R U P A 1
C14' C 0.2734(12) 0.7378(15) 0.2169(8) 0.073(6) Uani 0.584(19) 1 d . . P A 2
H14D H 0.3427 0.7652 0.2123 0.109 Uiso 0.584(19) 1 calc R U P A 2
H14E H 0.2491 0.7549 0.2637 0.109 Uiso 0.584(19) 1 calc R U P A 2
H14F H 0.2301 0.7749 0.1821 0.109 Uiso 0.584(19) 1 calc R U P A 2
C21 C 0.5013(5) 0.3986(6) 0.3058(4) 0.0491(18) Uani 1 1 d . . . . .
H21A H 0.4333 0.3911 0.3258 0.059 Uiso 1 1 calc R U . . .
H21B H 0.5001 0.3603 0.2599 0.059 Uiso 1 1 calc R U . . .
C22 C 0.5763(6) 0.3369(7) 0.3536(4) 0.060(2) Uani 1 1 d . . . . .
H22A H 0.5781 0.3740 0.3998 0.072 Uiso 1 1 calc R U . . .
H22B H 0.6445 0.3418 0.3335 0.072 Uiso 1 1 calc R U . . .
C23 C 0.5471(7) 0.2117(7) 0.3625(4) 0.066(2) Uani 1 1 d . . . . .
H23A H 0.5938 0.1768 0.3969 0.079 Uiso 1 1 calc R U . . .
H23B H 0.4783 0.2077 0.3818 0.079 Uiso 1 1 calc R U . . .
C24 C 0.5496(9) 0.1448(8) 0.2960(5) 0.097(3) Uani 1 1 d . . . . .
H24A H 0.4948 0.1695 0.2649 0.145 Uiso 1 1 calc R U . . .
H24B H 0.5413 0.0647 0.3067 0.145 Uiso 1 1 calc R U . . .
H24C H 0.6144 0.1566 0.2732 0.145 Uiso 1 1 calc R U . . .
C31 C 0.6288(5) 0.5408(6) 0.2659(4) 0.0497(18) Uani 1 1 d . . . . .
H31A H 0.6777 0.5172 0.3025 0.060 Uiso 1 1 calc R U . . .
H31B H 0.6389 0.6223 0.2578 0.060 Uiso 1 1 calc R U . . .
C32 C 0.6538(7) 0.4773(7) 0.1978(4) 0.064(2) Uani 1 1 d . . . . .
H32A H 0.6796 0.4021 0.2111 0.077 Uiso 0.355(15) 1 calc R U P B 1
H32B H 0.5896 0.4654 0.1720 0.077 Uiso 0.355(15) 1 calc R U P B 1
H32C H 0.7197 0.4394 0.2041 0.077 Uiso 0.645(15) 1 calc R U P B 2
H32D H 0.6024 0.4181 0.1901 0.077 Uiso 0.645(15) 1 calc R U P B 2
C33 C 0.723(2) 0.525(2) 0.1508(13) 0.064(3) Uani 0.355(15) 1 d . . P B 1
H33A H 0.7920 0.5092 0.1682 0.077 Uiso 0.355(15) 1 calc R U P B 1
H33B H 0.7134 0.6072 0.1503 0.077 Uiso 0.355(15) 1 calc R U P B 1
C33' C 0.6580(13) 0.5491(12) 0.1339(7) 0.064(3) Uani 0.645(15) 1 d . . P B 2
H33C H 0.6957 0.6192 0.1441 0.077 Uiso 0.645(15) 1 calc R U P B 2
H33D H 0.5890 0.5696 0.1184 0.077 Uiso 0.645(15) 1 calc R U P B 2
C34 C 0.7128(9) 0.4800(9) 0.0745(5) 0.113(4) Uani 1 1 d . . . . .
H34A H 0.7796 0.4598 0.0573 0.170 Uiso 1 1 calc R U . B 1
H34B H 0.6834 0.5388 0.0447 0.170 Uiso 1 1 calc R U . B 1
H34C H 0.6692 0.4135 0.0736 0.170 Uiso 1 1 calc R U . B 1
C41 C 0.5130(6) 0.5842(6) 0.3643(4) 0.058(2) Uani 1 1 d . . . . .
H41A H 0.4488 0.5606 0.3855 0.069 Uiso 1 1 calc R U . . .
H41B H 0.5683 0.5578 0.3953 0.069 Uiso 1 1 calc R U . . .
C42 C 0.5156(8) 0.7104(7) 0.3628(4) 0.079(3) Uani 1 1 d . . . . .
H42A H 0.4790 0.7377 0.3209 0.095 Uiso 1 1 calc R U . . .
H42B H 0.5864 0.7360 0.3598 0.095 Uiso 1 1 calc R U . . .
C43 C 0.4678(8) 0.7606(8) 0.4281(4) 0.077(3) Uani 1 1 d . . . . .
H43A H 0.3994 0.7285 0.4327 0.092 Uiso 1 1 calc R U . . .
H43B H 0.5079 0.7363 0.4693 0.092 Uiso 1 1 calc R U . . .
C44 C 0.4597(11) 0.8834(10) 0.4295(6) 0.151(6) Uani 1 1 d . . . . .
H44A H 0.5271 0.9166 0.4268 0.226 Uiso 1 1 calc R U . . .
H44B H 0.4279 0.9069 0.4730 0.226 Uiso 1 1 calc R U . . .
H44C H 0.4187 0.9088 0.3897 0.226 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Br5 2.5833(8) . ?
Mo1 Br4 2.5858(8) . ?
Mo1 Br1 2.5949(8) 3_566 ?
Mo1 Br2 2.6045(8) . ?
Mo1 Br3 2.6090(8) 3_566 ?
Mo1 Mo2 2.6251(8) 3_566 ?
Mo1 Mo3 2.6303(7) . ?
Mo1 Mo3 2.6350(8) 3_566 ?
Mo1 Mo2 2.6366(7) . ?
Mo2 Br7 2.5900(9) . ?
Mo2 Br4 2.5920(8) . ?
Mo2 Br3 2.5960(8) . ?
Mo2 Br2 2.6001(9) . ?
Mo2 Br1 2.6039(9) . ?
Mo2 Mo1 2.6250(8) 3_566 ?
Mo2 Mo3 2.6299(8) 3_566 ?
Mo2 Mo3 2.6388(8) . ?
Mo3 Br6 2.5848(9) . ?
Mo3 Br1 2.5935(8) 3_566 ?
Mo3 Br2 2.5948(9) . ?
Mo3 Br4 2.5955(8) 3_566 ?
Mo3 Br3 2.5995(8) . ?
Mo3 Mo2 2.6299(8) 3_566 ?
Mo3 Mo1 2.6350(8) 3_566 ?
Br1 Mo3 2.5935(8) 3_566 ?
Br1 Mo1 2.5949(8) 3_566 ?
Br3 Mo1 2.6090(8) 3_566 ?
Br4 Mo3 2.5955(8) 3_566 ?
N C11 1.512(8) . ?
N C31 1.513(8) . ?
N C21 1.515(9) . ?
N C41 1.519(8) . ?
C11 C12 1.498(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.543(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.19(2) . ?
C13 C14' 1.314(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C14' H14E 0.9700 . ?
C14' H14F 0.9700 . ?
C21 C22 1.514(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.532(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.487(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C31 C32 1.533(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.39(3) . ?
C32 C33' 1.479(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C33 C34 1.54(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33' C34 1.571(16) . ?
C33' H33C 0.9800 . ?
C33' H33D 0.9800 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C41 C42 1.485(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C43 1.514(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.449(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br5 Mo1 Br4 90.55(3) . . ?
Br5 Mo1 Br1 90.17(3) . 3_566 ?
Br4 Mo1 Br1 179.15(3) . 3_566 ?
Br5 Mo1 Br2 91.47(3) . . ?
Br4 Mo1 Br2 89.78(3) . . ?
Br1 Mo1 Br2 89.75(3) 3_566 . ?
Br5 Mo1 Br3 89.94(3) . 3_566 ?
Br4 Mo1 Br3 90.05(3) . 3_566 ?
Br1 Mo1 Br3 90.40(3) 3_566 3_566 ?
Br2 Mo1 Br3 178.59(3) . 3_566 ?
Br5 Mo1 Mo2 134.27(3) . 3_566 ?
Br4 Mo1 Mo2 119.83(3) . 3_566 ?
Br1 Mo1 Mo2 59.84(2) 3_566 3_566 ?
Br2 Mo1 Mo2 119.48(3) . 3_566 ?
Br3 Mo1 Mo2 59.47(2) 3_566 3_566 ?
Br5 Mo1 Mo3 135.35(3) . . ?
Br4 Mo1 Mo3 119.64(3) . . ?
Br1 Mo1 Mo3 59.51(2) 3_566 . ?
Br2 Mo1 Mo3 59.43(2) . . ?
Br3 Mo1 Mo3 119.52(3) 3_566 . ?
Mo2 Mo1 Mo3 60.05(2) 3_566 . ?
Br5 Mo1 Mo3 134.49(3) . 3_566 ?
Br4 Mo1 Mo3 59.61(2) . 3_566 ?
Br1 Mo1 Mo3 120.06(3) 3_566 3_566 ?
Br2 Mo1 Mo3 119.33(3) . 3_566 ?
Br3 Mo1 Mo3 59.43(2) 3_566 3_566 ?
Mo2 Mo1 Mo3 60.22(2) 3_566 3_566 ?
Mo3 Mo1 Mo3 90.15(2) . 3_566 ?
Br5 Mo1 Mo2 135.65(3) . . ?
Br4 Mo1 Mo2 59.51(2) . . ?
Br1 Mo1 Mo2 119.65(3) 3_566 . ?
Br2 Mo1 Mo2 59.48(2) . . ?
Br3 Mo1 Mo2 119.28(3) 3_566 . ?
Mo2 Mo1 Mo2 90.07(2) 3_566 . ?
Mo3 Mo1 Mo2 60.135(19) . . ?
Mo3 Mo1 Mo2 59.85(2) 3_566 . ?
Br7 Mo2 Br4 91.22(3) . . ?
Br7 Mo2 Br3 89.87(3) . . ?
Br4 Mo2 Br3 178.63(3) . . ?
Br7 Mo2 Br2 92.22(3) . . ?
Br4 Mo2 Br2 89.74(3) . . ?
Br3 Mo2 Br2 89.38(3) . . ?
Br7 Mo2 Br1 88.97(3) . . ?
Br4 Mo2 Br1 90.37(3) . . ?
Br3 Mo2 Br1 90.49(3) . . ?
Br2 Mo2 Br1 178.80(3) . . ?
Br7 Mo2 Mo1 133.45(3) . 3_566 ?
Br4 Mo2 Mo1 119.67(3) . 3_566 ?
Br3 Mo2 Mo1 59.96(2) . 3_566 ?
Br2 Mo2 Mo1 119.45(3) . 3_566 ?
Br1 Mo2 Mo1 59.50(2) . 3_566 ?
Br7 Mo2 Mo3 134.06(3) . 3_566 ?
Br4 Mo2 Mo3 59.60(2) . 3_566 ?
Br3 Mo2 Mo3 120.03(3) . 3_566 ?
Br2 Mo2 Mo3 119.69(3) . 3_566 ?
Br1 Mo2 Mo3 59.41(2) . 3_566 ?
Mo1 Mo2 Mo3 60.07(2) 3_566 3_566 ?
Br7 Mo2 Mo1 136.61(3) . . ?
Br4 Mo2 Mo1 59.27(2) . . ?
Br3 Mo2 Mo1 119.36(3) . . ?
Br2 Mo2 Mo1 59.64(2) . . ?
Br1 Mo2 Mo1 119.45(3) . . ?
Mo1 Mo2 Mo1 89.93(2) 3_566 . ?
Mo3 Mo2 Mo1 60.04(2) 3_566 . ?
Br7 Mo2 Mo3 135.82(3) . . ?
Br4 Mo2 Mo3 119.09(3) . . ?
Br3 Mo2 Mo3 59.54(2) . . ?
Br2 Mo2 Mo3 59.37(2) . . ?
Br1 Mo2 Mo3 119.58(3) . . ?
Mo1 Mo2 Mo3 60.08(2) 3_566 . ?
Mo3 Mo2 Mo3 90.08(2) 3_566 . ?
Mo1 Mo2 Mo3 59.814(19) . . ?
Br6 Mo3 Br1 88.95(3) . 3_566 ?
Br6 Mo3 Br2 91.38(3) . . ?
Br1 Mo3 Br2 90.00(3) 3_566 . ?
Br6 Mo3 Br4 90.07(3) . 3_566 ?
Br1 Mo3 Br4 90.52(3) 3_566 3_566 ?
Br2 Mo3 Br4 178.47(3) . 3_566 ?
Br6 Mo3 Br3 91.85(3) . . ?
Br1 Mo3 Br3 179.03(3) 3_566 . ?
Br2 Mo3 Br3 89.42(3) . . ?
Br4 Mo3 Br3 90.04(3) 3_566 . ?
Br6 Mo3 Mo2 133.40(3) . 3_566 ?
Br1 Mo3 Mo2 59.80(2) 3_566 3_566 ?
Br2 Mo3 Mo2 119.66(3) . 3_566 ?
Br4 Mo3 Mo2 59.47(2) 3_566 3_566 ?
Br3 Mo3 Mo2 119.89(3) . 3_566 ?
Br6 Mo3 Mo1 134.64(3) . . ?
Br1 Mo3 Mo1 59.57(2) 3_566 . ?
Br2 Mo3 Mo1 59.79(2) . . ?
Br4 Mo3 Mo1 119.34(3) 3_566 . ?
Br3 Mo3 Mo1 119.46(3) . . ?
Mo2 Mo3 Mo1 59.87(2) 3_566 . ?
Br6 Mo3 Mo1 135.47(3) . 3_566 ?
Br1 Mo3 Mo1 119.90(3) 3_566 3_566 ?
Br2 Mo3 Mo1 119.27(3) . 3_566 ?
Br4 Mo3 Mo1 59.25(2) 3_566 3_566 ?
Br3 Mo3 Mo1 59.79(2) . 3_566 ?
Mo2 Mo3 Mo1 60.10(2) 3_566 3_566 ?
Mo1 Mo3 Mo1 89.85(2) . 3_566 ?
Br6 Mo3 Mo2 136.68(3) . . ?
Br1 Mo3 Mo2 119.62(3) 3_566 . ?
Br2 Mo3 Mo2 59.57(2) . . ?
Br4 Mo3 Mo2 118.95(3) 3_566 . ?
Br3 Mo3 Mo2 59.41(2) . . ?
Mo2 Mo3 Mo2 89.92(2) 3_566 . ?
Mo1 Mo3 Mo2 60.05(2) . . ?
Mo1 Mo3 Mo2 59.70(2) 3_566 . ?
Mo3 Br1 Mo1 60.92(2) 3_566 3_566 ?
Mo3 Br1 Mo2 60.79(2) 3_566 . ?
Mo1 Br1 Mo2 60.65(2) 3_566 . ?
Mo3 Br2 Mo2 61.06(2) . . ?
Mo3 Br2 Mo1 60.78(2) . . ?
Mo2 Br2 Mo1 60.87(2) . . ?
Mo2 Br3 Mo3 61.05(2) . . ?
Mo2 Br3 Mo1 60.57(2) . 3_566 ?
Mo3 Br3 Mo1 60.78(2) . 3_566 ?
Mo1 Br4 Mo2 61.22(2) . . ?
Mo1 Br4 Mo3 61.13(2) . 3_566 ?
Mo2 Br4 Mo3 60.92(2) . 3_566 ?
C11 N C31 108.2(5) . . ?
C11 N C21 108.5(5) . . ?
C31 N C21 110.7(5) . . ?
C11 N C41 112.1(6) . . ?
C31 N C41 109.4(5) . . ?
C21 N C41 107.9(5) . . ?
C12 C11 N 115.1(6) . . ?
C12 C11 H11A 108.5 . . ?
N C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
N C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 C13 109.7(7) . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 117.3(19) . . ?
C14' C13 C12 112.7(12) . . ?
C14 C13 H13A 108.0 . . ?
C12 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
C12 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
C14' C13 H13C 109.0 . . ?
C12 C13 H13C 109.0 . . ?
C14' C13 H13D 109.0 . . ?
C12 C13 H13D 109.0 . . ?
H13C C13 H13D 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14' H14D 109.5 . . ?
C13 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C22 C21 N 115.8(6) . . ?
C22 C21 H21A 108.3 . . ?
N C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
N C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 C23 111.4(6) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 114.0(7) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N C31 C32 116.1(6) . . ?
N C31 H31A 108.3 . . ?
C32 C31 H31A 108.3 . . ?
N C31 H31B 108.3 . . ?
C32 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C33 C32 C31 119.6(13) . . ?
C33' C32 C31 115.1(8) . . ?
C33 C32 H32A 107.4 . . ?
C31 C32 H32A 107.4 . . ?
C33 C32 H32B 107.4 . . ?
C31 C32 H32B 107.4 . . ?
H32A C32 H32B 107.0 . . ?
C33' C32 H32C 108.5 . . ?
C31 C32 H32C 108.5 . . ?
C33' C32 H32D 108.5 . . ?
C31 C32 H32D 108.5 . . ?
H32C C32 H32D 107.5 . . ?
C32 C33 C34 114.6(19) . . ?
C32 C33 H33A 108.6 . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
C34 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C32 C33' C34 108.3(10) . . ?
C32 C33' H33C 110.0 . . ?
C34 C33' H33C 110.0 . . ?
C32 C33' H33D 110.0 . . ?
C34 C33' H33D 110.0 . . ?
H33C C33' H33D 108.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C41 N 116.8(6) . . ?
C42 C41 H41A 108.1 . . ?
N C41 H41A 108.1 . . ?
C42 C41 H41B 108.1 . . ?
N C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 C43 111.4(7) . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 115.8(8) . . ?
C44 C43 H43A 108.3 . . ?
C42 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C42 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_exptl_crystal_preparation       Luminescent
