# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_hk-2-170-2-new
_database_code_depnum_ccdc_archive 'CCDC 1496433'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2016-11-11 downloaded from the CCDC.
;
_audit_creation_date             2016-07-27
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B2 C22 Mn Mo6 N2 O28'
_chemical_formula_sum            'C70 H134 B2 Mn Mo6 N5 O28'
_chemical_formula_weight         2146.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo6 Mn1 O21 C80'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   24.0713(6)
_cell_length_b                   14.3578(5)
_cell_length_c                   28.5472(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.407(3)
_cell_angle_gamma                90
_cell_volume                     9837.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10359
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      75.7230
_cell_measurement_theta_min      3.5680
_shelx_estimated_absorpt_T_max   0.494
_shelx_estimated_absorpt_T_min   0.275
_exptl_absorpt_coefficient_mu    7.646
_exptl_absorpt_correction_T_max  0.494
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.2308
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1313
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            78795
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.742
_diffrn_reflns_theta_min         3.448
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  116.00  142.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       59.0000  125.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  111.00  150.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  178.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega  119.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  178.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega  124.00  149.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  178.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  107.00  136.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  178.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega   64.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  178.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   58.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  178.0000   90.0000 44

#__ type_ start__ end____ width___ exp.time_
  9 omega   58.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  178.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega  100.00  144.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  111.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
 11 omega  101.00  177.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  111.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
 12 omega  117.00  143.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       59.0000  125.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   95.00  125.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       59.0000  125.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 14 omega  113.00  150.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  178.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
 15 omega  110.00  135.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  178.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   57.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  178.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 17 omega   58.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  178.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
 18 omega   60.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  178.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
 19 omega  113.00  173.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   37.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
 20 omega  153.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   25.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega  124.00  177.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   25.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 22 omega  120.00  146.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   37.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   98.00  149.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -12.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
 24 omega  115.00  158.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -12.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
 25 omega  130.00  156.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   25.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega  126.00  175.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   50.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
 27 omega  102.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   25.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
 28 omega  110.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -77.0000   30.0000 38

#__ type_ start__ end____ width___ exp.time_
 29 omega  124.00  150.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega  106.00  132.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -63.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   91.00  127.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -77.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 32 omega   74.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
 33 omega   79.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
 34 omega   69.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
 35 omega  117.00  143.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -91.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 36 omega  128.00  155.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -77.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 37 omega  121.00  161.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -91.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
 38 omega   76.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   25.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   64.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000   25.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 40 omega   59.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -37.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
 41 omega   71.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -54.0000 -150.9981 26

#__ type_ start__ end____ width___ exp.time_
 42 omega   67.00   92.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -37.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 43 omega   63.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -50.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 44 omega   73.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -63.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 45 omega   73.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
 46 omega   73.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
 47 omega   56.00   82.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       59.0000  -57.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 48 omega   29.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       59.0000 -125.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
 49 omega   57.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
 50 omega   66.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 51 omega   66.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
 52 omega   73.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -63.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 53 omega   65.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -25.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 54 omega   57.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -50.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
 55 omega   47.00   73.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 56 omega   39.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -37.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 57 omega   36.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -25.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 58 omega   36.00   95.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -50.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
 59 omega   43.00   73.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -25.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
 60 omega   58.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -25.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 61 omega   37.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -37.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
 62 omega   37.00   63.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -12.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 63 omega   42.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -37.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 64 omega   50.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -91.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 65 omega   37.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 66 omega   38.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
 67 omega   34.00   59.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 68 omega   37.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
 69 omega   33.00   58.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -77.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 70 omega   33.00   58.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -63.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 71 omega   43.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000 -111.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
 72 omega   35.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -48.0000  -31.9768 59

#__ type_ start__ end____ width___ exp.time_
 73 omega   32.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      118.0000  -91.0000 -120.0000 81

#__ type_ start__ end____ width___ exp.time_
 74 omega    1.00   26.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 75 omega  -25.00   46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       59.0000  -57.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
 76 omega  -34.00   19.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 77 omega  -27.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -59.0000   37.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
 78 omega  -49.00   15.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -59.0000   37.0000  -60.0000 64

#__ type_ start__ end____ width___ exp.time_
 79 omega  -45.00  -20.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  139.0000   24.0000 25

#__ type_ start__ end____ width___ exp.time_
 80 omega    1.00   26.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 81 omega  -60.00  -35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 82 omega  -94.00  -66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 83 omega -101.00  -73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -59.0000 -125.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
 84 omega -140.00  -29.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -59.0000  -57.0000  -30.0000 111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0076278000
_diffrn_orient_matrix_UB_12      -0.0102638000
_diffrn_orient_matrix_UB_13      -0.0538486000
_diffrn_orient_matrix_UB_21      -0.0419742000
_diffrn_orient_matrix_UB_22      -0.0794828000
_diffrn_orient_matrix_UB_23      0.0053681000
_diffrn_orient_matrix_UB_31      -0.0479836000
_diffrn_orient_matrix_UB_32      0.0712572000
_diffrn_orient_matrix_UB_33      -0.0016859000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7161
_reflns_number_total             10426
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.780
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         10426
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.926
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1533P)²+6.6988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.2647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C11'-C8'
 1.4 with sigma of 0.02
 C8'-C9'
 1.4 with sigma of 0.02
 C9'-C10'
 1.4 with sigma of 0.02
 C10'-C6'
 1.4 with sigma of 0.02
 C6'-C7'
 1.4 with sigma of 0.02
 C8-C7
 1.39 with sigma of 0.02
 C10-C8
 1.39 with sigma of 0.02
 C6-C9
 1.39 with sigma of 0.02
 C9-C7
 1.39 with sigma of 0.02
 C10-C11
 1.39 with sigma of 0.02
 C6-C11
 1.39 with sigma of 0.02
 C11-B1
 1.55 with sigma of 0.02
 C7'-B1'
 1.55 with sigma of 0.02
 C5-C6
 1.5 with sigma of 0.02
 C5'-C6
 1.5 with sigma of 0.02
 N1'-C5
 1.25 with sigma of 0.02
 N1-C5'
 1.25 with sigma of 0.02
 O12-C3
 1.5 with sigma of 0.02
 O12-C3'
 1.5 with sigma of 0.02
 C3-C4
 1.5 with sigma of 0.02
 C1'-C4
 1.5 with sigma of 0.02
 C2-C4
 1.5 with sigma of 0.02
 C1-C4'
 1.5 with sigma of 0.02
 C2'-C4'
 1.5 with sigma of 0.02
 C4'-C3'
 1.5 with sigma of 0.02
 C3-O12
 1.5 with sigma of 0.02
 C8'-C7'
 2.5 with sigma of 0.04
 C11'-C6'
 2.5 with sigma of 0.04
 C6'-C9'
 2.5 with sigma of 0.04
 C3-N1
 2.5 with sigma of 0.04
 N1'-C1
 2.5 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uiso(B1') = Uiso(B1)
Uiso(O14') = Uiso(O13') = Uiso(O13) = Uiso(O14)
Uiso(N1) = Uiso(N1') = Uiso(C5) = Uiso(C5')
Uiso(C6) = Uiso(C6') = Uiso(C11) = Uiso(C10') = Uiso(C10) = Uiso(C9') =
Uiso(C9) = Uiso(C8') = Uiso(C8) = Uiso(C7) = Uiso(C7') = Uiso(C11')
Uiso(B1') = Uiso(B1)
Uiso(O14') = Uiso(O13') = Uiso(O14) = Uiso(O13)
3. Others
 Fixed Sof: O13(0.5) O14(0.5) N1'(0.5) C4'(0.5) C1(0.5) C5(0.5) C6(0.5)
 C11(0.5) C10(0.5) C9(0.5) C8(0.5) C7(0.5) C3'(0.5) C2'(0.5) B1(0.5) O13'(0.5)
 O14'(0.5) N1(0.5) C2(0.5) C3(0.5) C4(0.5) C5'(0.5) C7'(0.5) C8'(0.5) C9'(0.5)
 C10'(0.5) C11'(0.5) C6'(0.5) C1'(0.5) B1'(0.5)
4.a Fitted hexagon refined as free rotating group:
 C6(C11,C10,C9,C8,C7), C7'(C8',C9',C10',C11',C6')
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.61164(2) 0.77716(4) 0.23918(2) 0.0822(2) Uani 1 1 d . . . . .
Mo2 Mo 0.68652(2) 0.86611(6) 0.33239(3) 0.1044(3) Uani 1 1 d . . . . .
Mo3 Mo 0.82537(2) 0.84114(5) 0.34249(2) 0.0988(2) Uani 1 1 d . . . . .
Mn1 Mn 0.7500 0.7500 0.2500 0.0623(3) Uani 1 2 d S T P . .
O1 O 0.62798(18) 0.6653(3) 0.20836(18) 0.0884(12) Uani 1 1 d . . . . .
O2 O 0.5739(2) 0.8346(5) 0.1962(2) 0.1119(18) Uani 1 1 d . . . . .
O3 O 0.5643(2) 0.7351(4) 0.2748(2) 0.1043(15) Uani 1 1 d . . . . .
O4 O 0.64221(18) 0.8803(3) 0.27464(18) 0.0882(12) Uani 1 1 d . . . . .
O5 O 0.68763(17) 0.7264(3) 0.28976(16) 0.0764(10) Uani 1 1 d . . . . .
O6 O 0.6920(3) 0.9771(6) 0.3489(3) 0.179(4) Uani 1 1 d . . . . .
O7 O 0.6394(2) 0.8280(8) 0.3677(2) 0.165(4) Uani 1 1 d . . . . .
O8 O 0.7530(2) 0.8122(5) 0.36279(18) 0.1045(16) Uani 1 1 d . . . . .
O9 O 0.8343(3) 0.9538(5) 0.3570(3) 0.147(3) Uani 1 1 d . . . . .
O10 O 0.8650(3) 0.7827(6) 0.3852(2) 0.144(3) Uani 1 1 d . . . . .
O11 O 0.80707(18) 0.7038(3) 0.29892(16) 0.0801(10) Uani 1 1 d . . . . .
O12 O 0.74292(17) 0.6265(3) 0.21894(18) 0.0814(11) Uani 1 1 d D . . . .
O13 O 0.7046(9) 0.4052(15) 0.4863(8) 0.191(4) Uiso 0.5 1 d . . . A 1
O14 O 0.7260(10) 0.5214(15) 0.4321(7) 0.191(4) Uiso 0.5 1 d . . . A 1
N1' N 0.7305(6) 0.5058(9) 0.3401(5) 0.099(2) Uiso 0.5 1 d D . . A 1
C4' C 0.7400(5) 0.5811(9) 0.3097(5) 0.073(3) Uiso 0.5 1 d D . . A 1
C1 C 0.6902(5) 0.6477(9) 0.3201(5) 0.071(3) Uiso 0.5 1 d D . . A 1
C5 C 0.7347(7) 0.4218(10) 0.3282(6) 0.099(2) Uiso 0.5 1 d D . . A 1
C6 C 0.7275(11) 0.3441(10) 0.3607(7) 0.156(3) Uiso 0.5 1 d D . . A 1
C11 C 0.7151(11) 0.3403(10) 0.4074(7) 0.156(3) Uiso 0.5 1 d DG . . A 1
C10 C 0.6995(9) 0.2563(14) 0.4267(5) 0.156(3) Uiso 0.5 1 d DG . . A 1
C9 C 0.6962(8) 0.1762(10) 0.3993(7) 0.156(3) Uiso 0.5 1 d DG . . A 1
C8 C 0.7085(8) 0.1800(11) 0.3526(7) 0.156(3) Uiso 0.5 1 d DG . . A 1
C7 C 0.7242(9) 0.2640(14) 0.3333(5) 0.156(3) Uiso 0.5 1 d DG . . A 1
C3' C 0.7347(6) 0.5520(9) 0.2576(5) 0.080(4) Uiso 0.5 1 d D . . A 1
C2' C 0.7936(6) 0.6249(11) 0.3272(6) 0.077(4) Uiso 0.5 1 d D . . A 1
B1 B 0.7170(13) 0.4238(17) 0.4410(9) 0.134(5) Uiso 0.5 1 d D . . A 1
O13' O 0.7348(9) 0.3065(14) 0.2640(8) 0.191(4) Uiso 0.5 1 d . . . A -1
O14' O 0.7662(9) 0.1589(16) 0.2868(8) 0.191(4) Uiso 0.5 1 d . . . A -1
N1 N 0.7292(6) 0.4704(10) 0.3115(4) 0.099(2) Uiso 0.5 1 d D . . A -1
C2 C 0.7924(6) 0.6060(11) 0.3153(6) 0.079(4) Uiso 0.5 1 d D . . A -1
C3 C 0.7398(6) 0.5421(8) 0.2410(5) 0.075(3) Uiso 0.5 1 d D . . A -1
C4 C 0.7373(5) 0.5673(9) 0.2923(5) 0.077(3) Uiso 0.5 1 d D . . A -1
C5' C 0.7263(7) 0.4483(10) 0.3531(5) 0.099(2) Uiso 0.5 1 d D . . A -1
C7' C 0.7373(9) 0.2607(15) 0.3539(5) 0.156(3) Uiso 0.5 1 d D . . A -1
C8' C 0.7352(8) 0.1832(11) 0.3829(7) 0.156(3) Uiso 0.5 1 d DG . . A -1
C9' C 0.7208(8) 0.1935(12) 0.4289(6) 0.156(3) Uiso 0.5 1 d DG . . A -1
C10' C 0.7085(9) 0.2813(15) 0.4458(5) 0.156(3) Uiso 0.5 1 d DG . . A -1
C11' C 0.7105(11) 0.3588(11) 0.4168(8) 0.156(3) Uiso 0.5 1 d DG . . A -1
C6' C 0.7249(11) 0.3485(12) 0.3709(7) 0.156(3) Uiso 0.5 1 d DG . . A -1
C1' C 0.6864(6) 0.6236(11) 0.3051(6) 0.085(4) Uiso 0.5 1 d D . . A -1
B1' B 0.7504(13) 0.246(2) 0.3025(7) 0.134(5) Uiso 0.5 1 d D . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.887(5) . ?
Mo1 O2 1.684(6) . ?
Mo1 O3 1.696(5) . ?
Mo1 O4 1.909(4) . ?
Mo1 O5 2.357(4) . ?
Mo1 O11 2.327(4) 7_665 ?
Mo2 O4 1.904(5) . ?
Mo2 O5 2.348(4) . ?
Mo2 O6 1.664(7) . ?
Mo2 O7 1.667(7) . ?
Mo2 O8 1.923(5) . ?
Mo2 O12 2.329(5) 7_665 ?
Mo3 O1 1.904(5) 7_665 ?
Mo3 O8 1.923(5) . ?
Mo3 O9 1.680(7) . ?
Mo3 O10 1.709(7) . ?
Mo3 O11 2.355(5) . ?
Mo3 O12 2.356(5) 7_665 ?
Mn1 O5 1.980(4) . ?
Mn1 O5 1.980(4) 7_665 ?
Mn1 O11 1.996(5) . ?
Mn1 O11 1.996(4) 7_665 ?
Mn1 O12 1.984(4) . ?
Mn1 O12 1.984(4) 7_665 ?
O1 Mo3 1.904(5) 7_665 ?
O5 C1 1.421(13) . ?
O5 C1' 1.540(16) . ?
O11 Mo1 2.327(4) 7_665 ?
O11 C2' 1.441(16) . ?
O11 C2 1.530(16) . ?
O12 Mo2 2.329(5) 7_665 ?
O12 Mo3 2.356(5) 7_665 ?
O12 C3' 1.561(12) . ?
O12 C3 1.372(10) . ?
O13 B1 1.38(3) . ?
O14 B1 1.44(3) . ?
N1' C4' 1.416(18) . ?
N1' C5 1.259(14) . ?
N1' N1 0.960(16) . ?
N1' C4 1.65(2) . ?
N1' C5' 0.913(16) . ?
C4' C1 1.580(13) . ?
C4' C3' 1.542(14) . ?
C4' C2' 1.486(14) . ?
C4' N1 1.612(19) . ?
C4' C2 1.308(19) . ?
C4' C3 2.039(17) . ?
C4' C4 0.535(15) . ?
C4' C1' 1.427(19) . ?
C1 C4 1.841(18) . ?
C1 C1' 0.552(18) . ?
C5 C6 1.469(15) . ?
C5 N1 0.849(16) . ?
C5 C5' 0.843(19) . ?
C5 C6' 1.64(2) . ?
C6 C11 1.3900 . ?
C6 C7 1.3900 . ?
C6 C5' 1.511(15) . ?
C6 C7' 1.24(3) . ?
C6 C11' 1.70(3) . ?
C11 C10 1.3900 . ?
C11 B1 1.534(17) . ?
C11 C7' 2.01(3) . ?
C11 C10' 1.40(3) . ?
C11 C6' 1.09(3) . ?
C10 C9 1.3900 . ?
C10 C8' 1.89(2) . ?
C10 C9' 1.04(3) . ?
C10 C10' 0.67(3) . ?
C10 C11' 1.53(3) . ?
C9 C8 1.3900 . ?
C9 C8' 1.09(3) . ?
C9 C9' 1.02(3) . ?
C9 C10' 2.02(3) . ?
C8 C7 1.3900 . ?
C8 C7' 1.35(3) . ?
C8 C8' 1.04(3) . ?
C8 B1' 2.04(3) . ?
C7 C7' 0.65(3) . ?
C7 C8' 1.83(3) . ?
C7 C6' 1.62(3) . ?
C7 B1' 1.15(3) . ?
C3' N1 1.948(18) . ?
C3' C3 0.517(16) . ?
C3' C4 1.012(15) . ?
C2' C4 1.82(2) . ?
B1 C10' 2.06(3) . ?
B1 C11' 1.16(2) . ?
O13' B1' 1.43(3) . ?
O14' B1' 1.39(3) . ?
N1 C4 1.514(19) . ?
N1 C5' 1.235(14) . ?
C2 C4 1.537(15) . ?
C3 C4 1.513(14) . ?
C4 C1' 1.538(14) . ?
C5' C6' 1.52(2) . ?
C7' C8' 1.3900 . ?
C7' C6' 1.3900 . ?
C7' B1' 1.541(17) . ?
C8' C9' 1.3900 . ?
C9' C10' 1.3900 . ?
C10' C11' 1.3900 . ?
C11' C6' 1.3900 . ?

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
O1 Mo1 O4 145.25(18) . . ?
O1 Mo1 O5 80.94(19) . . ?
O1 Mo1 O11 70.70(17) . 7_665 ?
O2 Mo1 O1 101.4(3) . . ?
O2 Mo1 O3 105.2(3) . . ?
O2 Mo1 O4 99.8(3) . . ?
O2 Mo1 O5 161.2(2) . . ?
O2 Mo1 O11 91.6(2) . 7_665 ?
O3 Mo1 O1 98.7(2) . . ?
O3 Mo1 O4 102.0(3) . . ?
O3 Mo1 O5 92.7(2) . . ?
O3 Mo1 O11 161.8(2) . 7_665 ?
O4 Mo1 O5 70.46(17) . . ?
O4 Mo1 O11 81.54(19) . 7_665 ?
O11 Mo1 O5 71.45(16) 7_665 . ?
O4 Mo2 O5 70.75(16) . . ?
O4 Mo2 O8 145.6(2) . . ?
O4 Mo2 O12 80.65(19) . 7_665 ?
O6 Mo2 O4 99.7(3) . . ?
O6 Mo2 O5 164.0(4) . . ?
O6 Mo2 O7 100.7(5) . . ?
O6 Mo2 O8 102.3(3) . . ?
O6 Mo2 O12 95.1(4) . 7_665 ?
O7 Mo2 O4 101.3(3) . . ?
O7 Mo2 O5 93.9(4) . . ?
O7 Mo2 O8 100.2(3) . . ?
O7 Mo2 O12 163.4(4) . 7_665 ?
O8 Mo2 O5 81.2(2) . . ?
O8 Mo2 O12 71.4(2) . 7_665 ?
O12 Mo2 O5 71.02(14) 7_665 . ?
O1 Mo3 O8 145.1(2) 7_665 . ?
O1 Mo3 O11 69.78(17) 7_665 . ?
O1 Mo3 O12 81.99(19) 7_665 7_665 ?
O8 Mo3 O11 80.9(2) . . ?
O8 Mo3 O12 70.8(2) . 7_665 ?
O9 Mo3 O1 99.4(3) . 7_665 ?
O9 Mo3 O8 103.6(3) . . ?
O9 Mo3 O10 104.0(4) . . ?
O9 Mo3 O11 162.2(3) . . ?
O9 Mo3 O12 93.6(3) . 7_665 ?
O10 Mo3 O1 101.0(3) . 7_665 ?
O10 Mo3 O8 98.5(3) . . ?
O10 Mo3 O11 92.1(3) . . ?
O10 Mo3 O12 161.2(3) . 7_665 ?
O11 Mo3 O12 71.36(15) . 7_665 ?
O5 Mn1 O5 180.0 7_665 . ?
O5 Mn1 O11 86.94(18) . 7_665 ?
O5 Mn1 O11 93.06(18) . . ?
O5 Mn1 O11 93.06(18) 7_665 7_665 ?
O5 Mn1 O11 86.94(18) 7_665 . ?
O5 Mn1 O12 93.46(18) 7_665 7_665 ?
O5 Mn1 O12 86.54(18) 7_665 . ?
O5 Mn1 O12 93.46(18) . . ?
O5 Mn1 O12 86.54(18) . 7_665 ?
O11 Mn1 O11 180.0 7_665 . ?
O12 Mn1 O11 87.33(19) 7_665 . ?
O12 Mn1 O11 92.67(19) 7_665 7_665 ?
O12 Mn1 O11 87.33(19) . 7_665 ?
O12 Mn1 O11 92.67(19) . . ?
O12 Mn1 O12 180.0 7_665 . ?
Mo1 O1 Mo3 123.5(2) . 7_665 ?
Mo2 O4 Mo1 123.0(3) . . ?
Mo2 O5 Mo1 90.80(14) . . ?
Mn1 O5 Mo1 100.53(18) . . ?
Mn1 O5 Mo2 100.96(17) . . ?
C1 O5 Mo1 127.9(6) . . ?
C1 O5 Mo2 111.4(6) . . ?
C1 O5 Mn1 119.1(5) . . ?
C1 O5 C1' 21.0(7) . . ?
C1' O5 Mo1 116.1(6) . . ?
C1' O5 Mo2 132.0(7) . . ?
C1' O5 Mn1 111.1(6) . . ?
Mo3 O8 Mo2 121.2(3) . . ?
Mo1 O11 Mo3 91.06(15) 7_665 . ?
Mn1 O11 Mo1 101.08(19) . 7_665 ?
Mn1 O11 Mo3 100.47(18) . . ?
C2' O11 Mo1 126.0(7) . 7_665 ?
C2' O11 Mo3 113.8(7) . . ?
C2' O11 Mn1 118.7(6) . . ?
C2' O11 C2 16.5(8) . . ?
C2 O11 Mo1 118.2(6) . 7_665 ?
C2 O11 Mo3 130.2(7) . . ?
C2 O11 Mn1 110.9(6) . . ?
Mo2 O12 Mo3 91.35(18) 7_665 7_665 ?
Mn1 O12 Mo2 101.48(17) . 7_665 ?
Mn1 O12 Mo3 100.82(17) . 7_665 ?
C3' O12 Mo2 127.8(6) . 7_665 ?
C3' O12 Mo3 122.9(6) . 7_665 ?
C3' O12 Mn1 107.9(6) . . ?
C3 O12 Mo2 113.5(7) . 7_665 ?
C3 O12 Mo3 117.2(6) . 7_665 ?
C3 O12 Mn1 126.2(7) . . ?
C3 O12 C3' 18.9(7) . . ?
C4' N1' C4 18.2(6) . . ?
C5 N1' C4' 123.0(14) . . ?
C5 N1' C4 105.9(13) . . ?
N1 N1' C4' 83.0(14) . . ?
N1 N1' C5 42.4(10) . . ?
N1 N1' C4 65.0(13) . . ?
C5' N1' C4' 165.1(18) . . ?
C5' N1' C5 42.0(12) . . ?
C5' N1' N1 82.5(14) . . ?
C5' N1' C4 147.4(17) . . ?
N1' C4' C1 100.7(10) . . ?
N1' C4' C3' 112.3(11) . . ?
N1' C4' C2' 107.2(11) . . ?
N1' C4' N1 36.2(7) . . ?
N1' C4' C3 113.0(10) . . ?
N1' C4' C1' 101.2(11) . . ?
C1 C4' N1 117.7(10) . . ?
C1 C4' C3 113.6(9) . . ?
C3' C4' C1 109.7(11) . . ?
C3' C4' N1 76.2(8) . . ?
C3' C4' C3 4.5(8) . . ?
C2' C4' C1 109.4(11) . . ?
C2' C4' C3' 116.3(11) . . ?
C2' C4' N1 123.1(11) . . ?
C2' C4' C3 112.1(10) . . ?
N1 C4' C3 76.8(7) . . ?
C2 C4' N1' 109.6(12) . . ?
C2 C4' C1 123.4(12) . . ?
C2 C4' C3' 101.4(12) . . ?
C2 C4' C2' 16.3(10) . . ?
C2 C4' N1 115.0(12) . . ?
C2 C4' C3 97.1(11) . . ?
C2 C4' C1' 138.7(14) . . ?
C4 C4' N1' 106(3) . . ?
C4 C4' C1 111(2) . . ?
C4 C4' C3' 6(2) . . ?
C4 C4' C2' 121(2) . . ?
C4 C4' N1 70(2) . . ?
C4 C4' C2 105(2) . . ?
C4 C4' C3 9(2) . . ?
C4 C4' C1' 92(2) . . ?
C1' C4' C1 20.3(7) . . ?
C1' C4' C3' 91.2(11) . . ?
C1' C4' C2' 127.3(13) . . ?
C1' C4' N1 106.1(11) . . ?
C1' C4' C3 95.3(10) . . ?
O5 C1 C4' 111.5(10) . . ?
O5 C1 C4 103.6(9) . . ?
C4' C1 C4 15.7(6) . . ?
C1' C1 O5 92(3) . . ?
C1' C1 C4' 64(2) . . ?
C1' C1 C4 49(2) . . ?
N1' C5 C6 122.8(16) . . ?
N1' C5 C6' 113.3(16) . . ?
C6 C5 C6' 9.5(13) . . ?
N1 C5 N1' 49.7(12) . . ?
N1 C5 C6 163(2) . . ?
N1 C5 C6' 157(2) . . ?
C5' C5 N1' 46.5(12) . . ?
C5' C5 C6 76.3(15) . . ?
C5' C5 N1 93.7(18) . . ?
C5' C5 C6' 66.9(16) . . ?
C5 C6 C5' 32.8(8) . . ?
C5 C6 C11' 123.3(14) . . ?
C11 C6 C5 132.8(15) . . ?
C11 C6 C7 120.0 . . ?
C11 C6 C5' 100.0(14) . . ?
C11 C6 C11' 9.5(9) . . ?
C7 C6 C5 106.2(15) . . ?
C7 C6 C5' 137.7(15) . . ?
C7 C6 C11' 128.8(10) . . ?
C5' C6 C11' 90.5(12) . . ?
C7' C6 C5 127.1(19) . . ?
C7' C6 C11 99.7(10) . . ?
C7' C6 C7 27.8(13) . . ?
C7' C6 C5' 159(2) . . ?
C7' C6 C11' 109.2(15) . . ?
C6 C11 B1 124.8(18) . . ?
C6 C11 C7' 37.4(8) . . ?
C6 C11 C10' 145.0(11) . . ?
C10 C11 C6 120.0 . . ?
C10 C11 B1 115.2(18) . . ?
C10 C11 C7' 84.5(8) . . ?
C10 C11 C10' 27.9(12) . . ?
B1 C11 C7' 157(2) . . ?
C10' C11 B1 89.0(17) . . ?
C10' C11 C7' 107.6(12) . . ?
C6' C11 C6 3.9(13) . . ?
C6' C11 C10 123.9(14) . . ?
C6' C11 B1 121(2) . . ?
C6' C11 C7' 41.2(8) . . ?
C6' C11 C10' 148.8(19) . . ?
C11 C10 C8' 93.9(8) . . ?
C11 C10 C11' 14.8(12) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C8' 34.6(8) . . ?
C9 C10 C11' 134.2(12) . . ?
C9' C10 C11 129.0(15) . . ?
C9' C10 C9 47.2(15) . . ?
C9' C10 C8' 46.2(9) . . ?
C9' C10 C11' 139(3) . . ?
C10' C10 C11 77(3) . . ?
C10' C10 C9 154(3) . . ?
C10' C10 C8' 134(3) . . ?
C10' C10 C9' 107(3) . . ?
C10' C10 C11' 66(2) . . ?
C11' C10 C8' 108.5(13) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 C10' 8.5(11) . . ?
C8 C9 C10' 124.8(9) . . ?
C8' C9 C10 98.7(12) . . ?
C8' C9 C8 47.7(14) . . ?
C8' C9 C10' 97.2(14) . . ?
C9' C9 C10 48.0(17) . . ?
C9' C9 C8 128.9(16) . . ?
C9' C9 C8' 82.4(18) . . ?
C9' C9 C10' 39.6(10) . . ?
C9 C8 B1' 147.6(11) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 B1' 32.7(11) . . ?
C7' C8 C9 98.9(9) . . ?
C7' C8 C7 27.3(11) . . ?
C7' C8 B1' 49.0(10) . . ?
C8' C8 C9 50.6(15) . . ?
C8' C8 C7 97.1(14) . . ?
C8' C8 C7' 69.9(14) . . ?
C8' C8 B1' 104.9(19) . . ?
C6 C7 C8' 95.1(7) . . ?
C6 C7 C6' 7.9(9) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 C8' 34.2(8) . . ?
C8 C7 C6' 112.1(9) . . ?
C7' C7 C6 63(3) . . ?
C7' C7 C8 73(3) . . ?
C7' C7 C8' 39(2) . . ?
C7' C7 C6' 58(3) . . ?
C7' C7 B1' 115(4) . . ?
C6' C7 C8' 88.1(10) . . ?
B1' C7 C6 127(2) . . ?
B1' C7 C8 107(2) . . ?
B1' C7 C8' 113(2) . . ?
B1' C7 C6' 134(3) . . ?
O12 C3' N1 172.6(11) . . ?
C4' C3' O12 119.4(10) . . ?
C4' C3' N1 53.5(7) . . ?
C3 C3' O12 59.4(18) . . ?
C3 C3' C4' 162(3) . . ?
C3 C3' N1 126(2) . . ?
C3 C3' C4 163(4) . . ?
C4 C3' O12 122.8(14) . . ?
C4 C3' C4' 3.4(11) . . ?
C4 C3' N1 50.2(10) . . ?
O11 C2' C4' 111.9(11) . . ?
O11 C2' C4 104.0(10) . . ?
C4' C2' C4 14.7(6) . . ?
O13 B1 O14 113.6(18) . . ?
O13 B1 C11 116(2) . . ?
O13 B1 C10' 73.4(16) . . ?
O14 B1 C11 130(2) . . ?
O14 B1 C10' 173(2) . . ?
C11 B1 C10' 42.9(11) . . ?
C11' B1 O13 112(3) . . ?
C11' B1 O14 134(3) . . ?
C11' B1 C11 6(2) . . ?
C11' B1 C10' 40.1(13) . . ?
N1' N1 C4' 60.7(13) . . ?
N1' N1 C3' 110.8(15) . . ?
N1' N1 C4 80.0(14) . . ?
N1' N1 C5' 47.1(10) . . ?
C4' N1 C3' 50.3(6) . . ?
C5 N1 N1' 87.9(15) . . ?
C5 N1 C4' 144.0(19) . . ?
C5 N1 C3' 156.9(19) . . ?
C5 N1 C4 160(2) . . ?
C5 N1 C5' 42.9(13) . . ?
C4 N1 C4' 19.4(6) . . ?
C4 N1 C3' 30.9(6) . . ?
C5' N1 C4' 107.8(13) . . ?
C5' N1 C3' 157.9(15) . . ?
C5' N1 C4 127.1(15) . . ?
O11 C2 C4 114.4(11) . . ?
C4' C2 O11 117.2(12) . . ?
C4' C2 C4 19.7(7) . . ?
O12 C3 C4' 101.7(8) . . ?
O12 C3 C4 104.0(10) . . ?
C3' C3 O12 102(2) . . ?
C3' C3 C4' 14(2) . . ?
C3' C3 C4 12(2) . . ?
C4 C3 C4' 3.2(7) . . ?
N1' C4 C1 82.8(8) . . ?
N1' C4 C2' 84.7(9) . . ?
C4' C4 N1' 56(2) . . ?
C4' C4 C1 53.2(19) . . ?
C4' C4 C3' 170(3) . . ?
C4' C4 C2' 44.7(19) . . ?
C4' C4 N1 91(3) . . ?
C4' C4 C2 55(2) . . ?
C4' C4 C3 168(3) . . ?
C4' C4 C1' 68(2) . . ?
C3' C4 N1' 133.9(14) . . ?
C3' C4 C1 124.4(14) . . ?
C3' C4 C2' 128.5(14) . . ?
C3' C4 N1 99.0(13) . . ?
C3' C4 C2 118.9(15) . . ?
C3' C4 C3 5.9(12) . . ?
C3' C4 C1' 110.9(15) . . ?
C2' C4 C1 86.3(8) . . ?
N1 C4 N1' 35.1(7) . . ?
N1 C4 C1 108.6(10) . . ?
N1 C4 C2' 109.4(11) . . ?
N1 C4 C2 108.0(12) . . ?
N1 C4 C1' 105.6(11) . . ?
C2 C4 N1' 88.7(11) . . ?
C2 C4 C1 97.4(10) . . ?
C2 C4 C2' 11.4(9) . . ?
C2 C4 C1' 112.7(12) . . ?
C3 C4 N1' 133.5(11) . . ?
C3 C4 C1 129.6(11) . . ?
C3 C4 C2' 123.8(11) . . ?
C3 C4 N1 98.5(10) . . ?
C3 C4 C2 113.8(11) . . ?
C3 C4 C1' 116.6(12) . . ?
C1' C4 N1' 87.2(10) . . ?
C1' C4 C1 15.8(7) . . ?
C1' C4 C2' 101.8(11) . . ?
N1' C5' C6 162.0(19) . . ?
N1' C5' N1 50.4(11) . . ?
N1' C5' C6' 173(2) . . ?
C5 C5' N1' 91.5(17) . . ?
C5 C5' C6 70.8(14) . . ?
C5 C5' N1 43.3(12) . . ?
C5 C5' C6' 82.5(17) . . ?
C6 C5' C6' 11.7(13) . . ?
N1 C5' C6 112.9(15) . . ?
N1 C5' C6' 124.5(17) . . ?
C6 C7' C11 43.0(7) . . ?
C6 C7' C8 137(3) . . ?
C6 C7' C8' 131.7(14) . . ?
C6 C7' C6' 11.8(14) . . ?
C6 C7' B1' 109.8(19) . . ?
C8 C7' C11 110.1(14) . . ?
C8 C7' C8' 44.5(13) . . ?
C8 C7' C6' 131.8(13) . . ?
C8 C7' B1' 89.7(17) . . ?
C7 C7' C6 89(3) . . ?
C7 C7' C11 121(3) . . ?
C7 C7' C8 80(3) . . ?
C7 C7' C8' 124(3) . . ?
C7 C7' C6' 99(3) . . ?
C7 C7' B1' 43(3) . . ?
C8' C7' C11 88.8(8) . . ?
C8' C7' C6' 120.0 . . ?
C8' C7' B1' 118.4(18) . . ?
C6' C7' C11 31.2(8) . . ?
C6' C7' B1' 121.5(18) . . ?
B1' C7' C11 152.7(18) . . ?
C9 C8' C10 46.7(9) . . ?
C9 C8' C7 108.3(16) . . ?
C9 C8' C7' 113.8(15) . . ?
C9 C8' C9' 46.9(15) . . ?
C8 C8' C10 107.0(16) . . ?
C8 C8' C9 81.7(18) . . ?
C8 C8' C7 48.7(11) . . ?
C8 C8' C7' 65.6(18) . . ?
C8 C8' C9' 127.5(18) . . ?
C7 C8' C10 96.6(10) . . ?
C7' C8' C10 89.3(9) . . ?
C7' C8' C7 17.0(12) . . ?
C7' C8' C9' 120.0 . . ?
C9' C8' C10 32.6(9) . . ?
C9' C8' C7 129.1(10) . . ?
C10 C9' C8' 101.2(12) . . ?
C10 C9' C10' 27.7(15) . . ?
C9 C9' C10 84.8(19) . . ?
C9 C9' C8' 50.7(15) . . ?
C9 C9' C10' 112.4(16) . . ?
C10' C9' C8' 120.0 . . ?
C11 C10' C9 87.5(10) . . ?
C11 C10' B1 48.0(10) . . ?
C10 C10' C11 75(2) . . ?
C10 C10' C9 18(2) . . ?
C10 C10' B1 120(3) . . ?
C10 C10' C9' 46(3) . . ?
C10 C10' C11' 88(2) . . ?
C9 C10' B1 135.1(13) . . ?
C9' C10' C11 103.6(9) . . ?
C9' C10' C9 28.0(8) . . ?
C9' C10' B1 148.4(12) . . ?
C11' C10' C11 16.4(9) . . ?
C11' C10' C9 102.5(8) . . ?
C11' C10' B1 32.6(12) . . ?
C11' C10' C9' 120.0 . . ?
C10 C11' C6 96.5(11) . . ?
B1 C11' C6 129(2) . . ?
B1 C11' C10 133(3) . . ?
B1 C11' C10' 107(2) . . ?
B1 C11' C6' 128(2) . . ?
C10' C11' C6 119.1(8) . . ?
C10' C11' C10 26.2(9) . . ?
C10' C11' C6' 120.0 . . ?
C6' C11' C6 1.1(12) . . ?
C6' C11' C10 97.6(8) . . ?
C11 C6' C5 146.2(19) . . ?
C11 C6' C7 124.0(18) . . ?
C11 C6' C5' 115.6(19) . . ?
C11 C6' C7' 107.6(12) . . ?
C11 C6' C11' 12.4(12) . . ?
C7 C6' C5 89.1(12) . . ?
C5' C6' C5 30.6(7) . . ?
C5' C6' C7 119.0(14) . . ?
C7' C6' C5 106.1(15) . . ?
C7' C6' C7 23.3(11) . . ?
C7' C6' C5' 136.7(16) . . ?
C11' C6' C5 133.8(15) . . ?
C11' C6' C7 135.6(10) . . ?
C11' C6' C5' 103.2(16) . . ?
C11' C6' C7' 120.0 . . ?
C4' C1' O5 113.5(11) . . ?
C4' C1' C4 20.4(6) . . ?
C1 C1' O5 67(2) . . ?
C1 C1' C4' 96(2) . . ?
C1 C1' C4 115(2) . . ?
C4 C1' O5 113.7(11) . . ?
C7 B1' C8 40.7(13) . . ?
C7 B1' O13' 109(3) . . ?
C7 B1' O14' 129(3) . . ?
C7 B1' C7' 22.4(16) . . ?
O13' B1' C8 135(2) . . ?
O13' B1' C7' 126(2) . . ?
O14' B1' C8 88.5(19) . . ?
O14' B1' O13' 111.2(18) . . ?
O14' B1' C7' 121(2) . . ?
C7' B1' C8 41.3(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O5 C1 C4' 124.2(8) . . . . ?
Mo1 O5 C1 C4 109.8(7) . . . . ?
Mo1 O5 C1 C1' 62(2) . . . . ?
Mo1 O5 C1' C4' 144.2(10) . . . . ?
Mo1 O5 C1' C1 -129(2) . . . . ?
Mo1 O5 C1' C4 122.0(10) . . . . ?
Mo1 O11 C2' C4' -123.4(9) 7_665 . . . ?
Mo1 O11 C2' C4 -110.4(8) 7_665 . . . ?
Mo1 O11 C2 C4' -139.6(11) 7_665 . . . ?
Mo1 O11 C2 C4 -118.0(10) 7_665 . . . ?
Mo2 O5 C1 C4' -126.9(8) . . . . ?
Mo2 O5 C1 C4 -141.3(6) . . . . ?
Mo2 O5 C1 C1' 171(2) . . . . ?
Mo2 O5 C1' C4' -98.2(11) . . . . ?
Mo2 O5 C1' C1 -12(3) . . . . ?
Mo2 O5 C1' C4 -120.5(10) . . . . ?
Mo2 O12 C3' C4' 114.3(10) 7_665 . . . ?
Mo2 O12 C3' C3 -45(3) 7_665 . . . ?
Mo2 O12 C3' C4 115.0(16) 7_665 . . . ?
Mo2 O12 C3 C4' 128.8(6) 7_665 . . . ?
Mo2 O12 C3 C3' 143(3) 7_665 . . . ?
Mo2 O12 C3 C4 131.2(8) 7_665 . . . ?
Mo3 O11 C2' C4' 126.4(10) . . . . ?
Mo3 O11 C2' C4 139.4(7) . . . . ?
Mo3 O11 C2 C4' 101.6(13) . . . . ?
Mo3 O11 C2 C4 123.3(10) . . . . ?
Mo3 O12 C3' C4' -123.1(10) 7_665 . . . ?
Mo3 O12 C3' C3 78(3) 7_665 . . . ?
Mo3 O12 C3' C4 -122.5(15) 7_665 . . . ?
Mo3 O12 C3 C4' -126.6(6) 7_665 . . . ?
Mo3 O12 C3 C3' -113(3) 7_665 . . . ?
Mo3 O12 C3 C4 -124.3(8) 7_665 . . . ?
Mn1 O5 C1 C4' -10.1(12) . . . . ?
Mn1 O5 C1 C4 -24.4(10) . . . . ?
Mn1 O5 C1 C1' -73(2) . . . . ?
Mn1 O5 C1' C4' 30.3(14) . . . . ?
Mn1 O5 C1' C1 117(2) . . . . ?
Mn1 O5 C1' C4 8.0(14) . . . . ?
Mn1 O11 C2' C4' 8.5(14) . . . . ?
Mn1 O11 C2' C4 21.6(11) . . . . ?
Mn1 O11 C2 C4' -23.6(15) . . . . ?
Mn1 O11 C2 C4 -2.0(14) . . . . ?
Mn1 O12 C3' C4' -6.7(13) . . . . ?
Mn1 O12 C3' C3 -166(3) . . . . ?
Mn1 O12 C3' C4 -6.1(18) . . . . ?
Mn1 O12 C3 C4' 2.9(11) . . . . ?
Mn1 O12 C3 C3' 17(3) . . . . ?
Mn1 O12 C3 C4 5.3(13) . . . . ?
O2 Mo1 O1 Mo3 66.6(3) . . . 7_665 ?
O3 Mo1 O1 Mo3 174.1(3) . . . 7_665 ?
O4 Mo1 O1 Mo3 -59.9(5) . . . 7_665 ?
O5 Mo1 O1 Mo3 -94.4(3) . . . 7_665 ?
O5 C1 C4 N1' 174.1(9) . . . . ?
O5 C1 C4 C4' 122(3) . . . . ?
O5 C1 C4 C3' -46.4(18) . . . . ?
O5 C1 C4 C2' 89.0(10) . . . . ?
O5 C1 C4 N1 -161.8(10) . . . . ?
O5 C1 C4 C2 86.3(11) . . . . ?
O5 C1 C4 C3 -43.1(16) . . . . ?
O5 C1 C4 C1' -80(3) . . . . ?
O5 C1 C1' C4' 113.1(10) . . . . ?
O5 C1 C1' C4 106.6(18) . . . . ?
O11 Mo1 O1 Mo3 -21.0(3) 7_665 . . 7_665 ?
O11 C2' C4 N1' -169.3(10) . . . . ?
O11 C2' C4 C4' -124(3) . . . . ?
O11 C2' C4 C1 -86.2(10) . . . . ?
O11 C2' C4 C3' 46(2) . . . . ?
O11 C2' C4 N1 165.4(10) . . . . ?
O11 C2' C4 C2 80(5) . . . . ?
O11 C2' C4 C3 50.3(15) . . . . ?
O11 C2' C4 C1' -83.3(12) . . . . ?
O11 C2 C4 N1' -150.9(11) . . . . ?
O11 C2 C4 C4' -103(3) . . . . ?
O11 C2 C4 C1 -68.3(13) . . . . ?
O11 C2 C4 C3' 67.8(19) . . . . ?
O11 C2 C4 C2' -82(5) . . . . ?
O11 C2 C4 N1 179.3(11) . . . . ?
O11 C2 C4 C3 71.1(15) . . . . ?
O11 C2 C4 C1' -64.4(16) . . . . ?
O12 C3' C3 C4' 91(8) . . . . ?
O12 C3' C3 C4 102(9) . . . . ?
O12 C3' C4 N1' 179.5(11) . . . . ?
O12 C3' C4 C1 63(2) . . . . ?
O12 C3' C4 C2' -53(2) . . . . ?
O12 C3' C4 N1 -177.2(12) . . . . ?
O12 C3' C4 C2 -61(2) . . . . ?
O12 C3' C4 C3 -92(9) . . . . ?
O12 C3' C4 C1' 72.2(18) . . . . ?
O12 C3 C4 N1' 176.9(12) . . . . ?
O12 C3 C4 C4' -46(13) . . . . ?
O12 C3 C4 C1 52.7(16) . . . . ?
O12 C3 C4 C3' 80(9) . . . . ?
O12 C3 C4 C2' -64.3(14) . . . . ?
O12 C3 C4 N1 175.5(10) . . . . ?
O12 C3 C4 C2 -70.5(14) . . . . ?
O12 C3 C4 C1' 63.3(14) . . . . ?
O13 B1 C11' C6 -172(3) . . . . ?
O13 B1 C11' C10 -10(5) . . . . ?
O13 B1 C11' C10' -17(3) . . . . ?
O13 B1 C11' C6' -171.8(17) . . . . ?
O14 B1 C11' C6 20(6) . . . . ?
O14 B1 C11' C10 -178(3) . . . . ?
O14 B1 C11' C10' 175(3) . . . . ?
O14 B1 C11' C6' 20(5) . . . . ?
N1' C4' C1 O5 -174.3(10) . . . . ?
N1' C4' C1 C4 -112(3) . . . . ?
N1' C4' C1 C1' -93(3) . . . . ?
N1' C4' C3' O12 178.9(10) . . . . ?
N1' C4' C3' N1 -3.7(10) . . . . ?
N1' C4' C3' C3 -100(8) . . . . ?
N1' C4' C3' C4 8(16) . . . . ?
N1' C4' C2' O11 -179.2(11) . . . . ?
N1' C4' C2' C4 121(3) . . . . ?
N1' C4' N1 C5 -33(3) . . . . ?
N1' C4' N1 C3' 174.2(15) . . . . ?
N1' C4' N1 C4 173(3) . . . . ?
N1' C4' N1 C5' -2.8(14) . . . . ?
N1' C4' C2 O11 -159.9(12) . . . . ?
N1' C4' C2 C4 113(3) . . . . ?
N1' C4' C4 C1 108(2) . . . . ?
N1' C4' C4 C2' -122(3) . . . . ?
N1' C4' C4 N1 -4.4(16) . . . . ?
N1' C4' C4 C2 -116(2) . . . . ?
N1' C4' C4 C3 -143(12) . . . . ?
N1' C4' C4 C1' 102.2(15) . . . . ?
N1' C4' C1' O5 158.3(11) . . . . ?
N1' C4' C1' C1 91(3) . . . . ?
N1' C4' C1' C4 -107(3) . . . . ?
N1' C5 C6 C11 1(3) . . . . ?
N1' C5 C6 C7 168.6(16) . . . . ?
N1' C5 C6 C5' 2.6(18) . . . . ?
N1' C5 C6 C7' -171(3) . . . . ?
N1' C5 C6 C11' 2(4) . . . . ?
N1' C5 N1 C4' 28(3) . . . . ?
N1' C5 N1 C3' 145(5) . . . . ?
N1' C5 N1 C4 53(5) . . . . ?
N1' C5 N1 C5' -16(2) . . . . ?
N1' C5 C5' C6 -177(2) . . . . ?
N1' C5 C5' N1 17(2) . . . . ?
N1' C5 C5' C6' -176(2) . . . . ?
N1' C5 C6' C11 1(7) . . . . ?
N1' C5 C6' C7 170.5(17) . . . . ?
N1' C5 C6' C5' 2.9(17) . . . . ?
N1' C5 C6' C7' -173.3(14) . . . . ?
N1' C5 C6' C11' 3(3) . . . . ?
N1' N1 C4 C4' 6(2) . . . . ?
N1' N1 C4 C1 -44.8(15) . . . . ?
N1' N1 C4 C3' -175.8(17) . . . . ?
N1' N1 C4 C2' 47.9(15) . . . . ?
N1' N1 C4 C2 59.8(16) . . . . ?
N1' N1 C4 C3 178.3(14) . . . . ?
N1' N1 C4 C1' -61.0(16) . . . . ?
N1' N1 C5' C5 -158(3) . . . . ?
N1' N1 C5' C6 -172(3) . . . . ?
N1' N1 C5' C6' -174(3) . . . . ?
N1' C4 C1' O5 148.0(11) . . . . ?
N1' C4 C1' C4' 54(2) . . . . ?
N1' C4 C1' C1 73(3) . . . . ?
C4' N1' C5 C6 176.8(18) . . . . ?
C4' N1' C5 N1 -22(2) . . . . ?
C4' N1' C5 C5' -180(3) . . . . ?
C4' N1' C5 C6' 176.7(15) . . . . ?
C4' N1' N1 C5 161.4(17) . . . . ?
C4' N1' N1 C3' -4.7(12) . . . . ?
C4' N1' N1 C4 -2.4(9) . . . . ?
C4' N1' N1 C5' 176.4(18) . . . . ?
C4' N1' C4 C1 -50(2) . . . . ?
C4' N1' C4 C3' 178(4) . . . . ?
C4' N1' C4 C2' 37(2) . . . . ?
C4' N1' C4 N1 172(3) . . . . ?
C4' N1' C4 C2 48(2) . . . . ?
C4' N1' C4 C3 170(3) . . . . ?
C4' N1' C4 C1' -65(2) . . . . ?
C4' N1' C5' C5 1(9) . . . . ?
C4' N1' C5' C6 10(14) . . . . ?
C4' N1' C5' N1 -14(7) . . . . ?
C4' C1 C4 N1' 52(3) . . . . ?
C4' C1 C4 C3' -168(4) . . . . ?
C4' C1 C4 C2' -33(2) . . . . ?
C4' C1 C4 N1 76(3) . . . . ?
C4' C1 C4 C2 -35(2) . . . . ?
C4' C1 C4 C3 -165(4) . . . . ?
C4' C1 C4 C1' 158(4) . . . . ?
C4' C1 C1' O5 -113.1(10) . . . . ?
C4' C1 C1' C4 -6.5(13) . . . . ?
C4' C3' C3 O12 -91(8) . . . . ?
C4' C3' C3 C4 11(4) . . . . ?
C4' C3' C4 N1' -171(18) . . . . ?
C4' C3' C4 C1 72(16) . . . . ?
C4' C3' C4 C2' -44(16) . . . . ?
C4' C3' C4 N1 -168(17) . . . . ?
C4' C3' C4 C2 -51(16) . . . . ?
C4' C3' C4 C3 -82(20) . . . . ?
C4' C3' C4 C1' 82(17) . . . . ?
C4' C2' C4 N1' -45(3) . . . . ?
C4' C2' C4 C1 38(3) . . . . ?
C4' C2' C4 C3' 170(4) . . . . ?
C4' C2' C4 N1 -70(3) . . . . ?
C4' C2' C4 C2 -155(6) . . . . ?
C4' C2' C4 C3 175(4) . . . . ?
C4' C2' C4 C1' 41(3) . . . . ?
C4' N1 C4 N1' -6(2) . . . . ?
C4' N1 C4 C1 -51.1(18) . . . . ?
C4' N1 C4 C3' 178(3) . . . . ?
C4' N1 C4 C2' 41.5(18) . . . . ?
C4' N1 C4 C2 53(2) . . . . ?
C4' N1 C4 C3 172(3) . . . . ?
C4' N1 C4 C1' -67(2) . . . . ?
C4' N1 C5' N1' 3.3(17) . . . . ?
C4' N1 C5' C5 -154(3) . . . . ?
C4' N1 C5' C6 -168.8(15) . . . . ?
C4' N1 C5' C6' -170.6(17) . . . . ?
C4' C2 C4 N1' -48(2) . . . . ?
C4' C2 C4 C1 34(2) . . . . ?
C4' C2 C4 C3' 171(4) . . . . ?
C4' C2 C4 C2' 21(5) . . . . ?
C4' C2 C4 N1 -78(3) . . . . ?
C4' C2 C4 C3 174(3) . . . . ?
C4' C2 C4 C1' 38(2) . . . . ?
C4' C3 C4 N1' -137(14) . . . . ?
C4' C3 C4 C1 99(13) . . . . ?
C4' C3 C4 C3' 126(17) . . . . ?
C4' C3 C4 C2' -18(12) . . . . ?
C4' C3 C4 N1 -139(13) . . . . ?
C4' C3 C4 C2 -24(12) . . . . ?
C4' C3 C4 C1' 109(13) . . . . ?
C4' C4 C1' O5 94(3) . . . . ?
C4' C4 C1' C1 19(4) . . . . ?
C1 O5 C1' C4' -86(2) . . . . ?
C1 O5 C1' C4 -109(3) . . . . ?
C1 C4' C3' O12 67.8(14) . . . . ?
C1 C4' C3' N1 -114.8(11) . . . . ?
C1 C4' C3' C3 149(8) . . . . ?
C1 C4' C3' C4 -103(17) . . . . ?
C1 C4' C2' O11 -70.8(14) . . . . ?
C1 C4' C2' C4 -131(3) . . . . ?
C1 C4' N1 N1' -68.9(16) . . . . ?
C1 C4' N1 C5 -102(3) . . . . ?
C1 C4' N1 C3' 105.3(13) . . . . ?
C1 C4' N1 C4 104(2) . . . . ?
C1 C4' N1 C5' -71.7(16) . . . . ?
C1 C4' C2 O11 -42(2) . . . . ?
C1 C4' C2 C4 -129(3) . . . . ?
C1 C4' C4 N1' -108(2) . . . . ?
C1 C4' C4 C2' 130(3) . . . . ?
C1 C4' C4 N1 -112.9(15) . . . . ?
C1 C4' C4 C2 136(3) . . . . ?
C1 C4' C4 C3 108(12) . . . . ?
C1 C4' C4 C1' -6.3(12) . . . . ?
C1 C4' C1' O5 68(2) . . . . ?
C1 C4' C1' C4 163(3) . . . . ?
C1 C4 C1' O5 75(3) . . . . ?
C1 C4 C1' C4' -19(4) . . . . ?
C5 N1' C4' C1 137.6(15) . . . . ?
C5 N1' C4' C3' 21(2) . . . . ?
C5 N1' C4' C2' -108.1(17) . . . . ?
C5 N1' C4' N1 14.8(14) . . . . ?
C5 N1' C4' C2 -91.0(19) . . . . ?
C5 N1' C4' C3 16.0(19) . . . . ?
C5 N1' C4' C4 22(3) . . . . ?
C5 N1' C4' C1' 116.8(17) . . . . ?
C5 N1' N1 C4' -161.4(17) . . . . ?
C5 N1' N1 C3' -166(2) . . . . ?
C5 N1' N1 C4 -163.9(19) . . . . ?
C5 N1' N1 C5' 15(2) . . . . ?
C5 N1' C4 C4' -161(3) . . . . ?
C5 N1' C4 C1 149.0(13) . . . . ?
C5 N1' C4 C3' 17(2) . . . . ?
C5 N1' C4 C2' -124.1(13) . . . . ?
C5 N1' C4 N1 11.2(14) . . . . ?
C5 N1' C4 C2 -113.4(14) . . . . ?
C5 N1' C4 C3 9(2) . . . . ?
C5 N1' C4 C1' 133.8(14) . . . . ?
C5 N1' C5' C6 9(6) . . . . ?
C5 N1' C5' N1 -15(2) . . . . ?
C5 C6 C11 C10 167(3) . . . . ?
C5 C6 C11 B1 -13(3) . . . . ?
C5 C6 C11 C7' -173(4) . . . . ?
C5 C6 C11 C10' -176(4) . . . . ?
C5 C6 C11 C6' -4(37) . . . . ?
C5 C6 C7 C8 -169.9(19) . . . . ?
C5 C6 C7 C7' 143(4) . . . . ?
C5 C6 C7 C8' 165(2) . . . . ?
C5 C6 C7 C6' -167(14) . . . . ?
C5 C6 C7 B1' 41(3) . . . . ?
C5 C6 C5' N1' -10(7) . . . . ?
C5 C6 C5' N1 10.3(17) . . . . ?
C5 C6 C5' C6' -177(10) . . . . ?
C5 C6 C7' C11 174(3) . . . . ?
C5 C6 C7' C8 -121(3) . . . . ?
C5 C6 C7' C7 -47(5) . . . . ?
C5 C6 C7' C8' 175.5(14) . . . . ?
C5 C6 C7' C6' 171(14) . . . . ?
C5 C6 C7' B1' -9(4) . . . . ?
C5 C6 C11' C10 170.3(18) . . . . ?
C5 C6 C11' B1 -23(6) . . . . ?
C5 C6 C11' C10' -175.5(14) . . . . ?
C5 C6 C11' C6' -29(84) . . . . ?
C5 N1 C4 N1' -54(5) . . . . ?
C5 N1 C4 C4' -48(6) . . . . ?
C5 N1 C4 C1 -99(6) . . . . ?
C5 N1 C4 C3' 130(6) . . . . ?
C5 N1 C4 C2' -6(6) . . . . ?
C5 N1 C4 C2 6(6) . . . . ?
C5 N1 C4 C3 124(6) . . . . ?
C5 N1 C4 C1' -115(6) . . . . ?
C5 N1 C5' N1' 158(3) . . . . ?
C5 N1 C5' C6 -14(2) . . . . ?
C5 N1 C5' C6' -16(3) . . . . ?
C5 C5' C6' C11 179(4) . . . . ?
C5 C5' C6' C7 -14(3) . . . . ?
C5 C5' C6' C7' 5(3) . . . . ?
C5 C5' C6' C11' -179.6(19) . . . . ?
C6 C5 N1 N1' 70(8) . . . . ?
C6 C5 N1 C4' 98(8) . . . . ?
C6 C5 N1 C3' -145(5) . . . . ?
C6 C5 N1 C4 122(8) . . . . ?
C6 C5 N1 C5' 53(7) . . . . ?
C6 C5 C5' N1' 177(2) . . . . ?
C6 C5 C5' N1 -166(2) . . . . ?
C6 C5 C5' C6' 1(2) . . . . ?
C6 C5 C6' C11 -178(17) . . . . ?
C6 C5 C6' C7 -9(10) . . . . ?
C6 C5 C6' C5' -177(12) . . . . ?
C6 C5 C6' C7' 7(11) . . . . ?
C6 C5 C6' C11' -176(12) . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C6 C11 C10 C8' 24.1(8) . . . . ?
C6 C11 C10 C9' 57.2(19) . . . . ?
C6 C11 C10 C10' 158(3) . . . . ?
C6 C11 C10 C11' -165(8) . . . . ?
C6 C11 B1 O13 -178.4(19) . . . . ?
C6 C11 B1 O14 6(4) . . . . ?
C6 C11 B1 C10' -170(3) . . . . ?
C6 C11 B1 C11' 129(16) . . . . ?
C6 C11 C10' C10 -34(5) . . . . ?
C6 C11 C10' C9 -21(4) . . . . ?
C6 C11 C10' B1 166(4) . . . . ?
C6 C11 C10' C9' 2(4) . . . . ?
C6 C11 C10' C11' -177(10) . . . . ?
C6 C11 C6' C5 175(43) . . . . ?
C6 C11 C6' C7 8(35) . . . . ?
C6 C11 C6' C5' 174(40) . . . . ?
C6 C11 C6' C7' -10(37) . . . . ?
C6 C11 C6' C11' 168(28) . . . . ?
C6 C7 C7' C11 30.7(15) . . . . ?
C6 C7 C7' C8 138.3(19) . . . . ?
C6 C7 C7' C8' 143(4) . . . . ?
C6 C7 C7' C6' 7.2(16) . . . . ?
C6 C7 C7' B1' -121(3) . . . . ?
C6 C7 C8' C10 32.6(10) . . . . ?
C6 C7 C8' C9 79.0(16) . . . . ?
C6 C7 C8' C8 139.6(10) . . . . ?
C6 C7 C8' C7' -33(4) . . . . ?
C6 C7 C8' C9' 30.3(18) . . . . ?
C6 C7 C6' C5 11(12) . . . . ?
C6 C7 C6' C11 -176(17) . . . . ?
C6 C7 C6' C5' 18(11) . . . . ?
C6 C7 C6' C7' -126(12) . . . . ?
C6 C7 C6' C11' 178(15) . . . . ?
C6 C7 B1' C8 152(2) . . . . ?
C6 C7 B1' O13' -69(3) . . . . ?
C6 C7 B1' O14' 151(3) . . . . ?
C6 C7 B1' C7' 74(4) . . . . ?
C6 C5' C6' C5 3(9) . . . . ?
C6 C5' C6' C11 -178(13) . . . . ?
C6 C5' C6' C7 -11(7) . . . . ?
C6 C5' C6' C7' 8(8) . . . . ?
C6 C5' C6' C11' -177(10) . . . . ?
C6 C7' C8' C10 10(3) . . . . ?
C6 C7' C8' C9 51(4) . . . . ?
C6 C7' C8' C8 120(4) . . . . ?
C6 C7' C8' C7 126(6) . . . . ?
C6 C7' C8' C9' -1(3) . . . . ?
C6 C7' C6' C5 -7(10) . . . . ?
C6 C7' C6' C11 176(14) . . . . ?
C6 C7' C6' C7 38(9) . . . . ?
C6 C7' C6' C5' -10(9) . . . . ?
C6 C7' C6' C11' 176(12) . . . . ?
C6 C7' B1' C8 -141(3) . . . . ?
C6 C7' B1' C7 -66(4) . . . . ?
C6 C7' B1' O13' -21(4) . . . . ?
C6 C7' B1' O14' 176(3) . . . . ?
C6 C11' C6' C5 150(88) . . . . ?
C6 C11' C6' C11 -35(77) . . . . ?
C6 C11' C6' C7 -11(84) . . . . ?
C6 C11' C6' C5' 150(88) . . . . ?
C6 C11' C6' C7' -34(86) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C11 C6 C7 C7' -47(3) . . . . ?
C11 C6 C7 C8' -24.9(8) . . . . ?
C11 C6 C7 C6' 3(13) . . . . ?
C11 C6 C7 B1' -149(3) . . . . ?
C11 C6 C5' N1' 169(7) . . . . ?
C11 C6 C5' C5 178(2) . . . . ?
C11 C6 C5' N1 -171.2(14) . . . . ?
C11 C6 C5' C6' 1(9) . . . . ?
C11 C6 C7' C8 66(3) . . . . ?
C11 C6 C7' C7 140(2) . . . . ?
C11 C6 C7' C8' 2(3) . . . . ?
C11 C6 C7' C6' -3(11) . . . . ?
C11 C6 C7' B1' 177.9(18) . . . . ?
C11 C6 C11' C10 -17(9) . . . . ?
C11 C6 C11' B1 150(13) . . . . ?
C11 C6 C11' C10' -3(9) . . . . ?
C11 C6 C11' C6' 144(79) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C11 C10 C9 C8' 45.7(14) . . . . ?
C11 C10 C9 C9' 117(2) . . . . ?
C11 C10 C9 C10' 126(7) . . . . ?
C11 C10 C8' C9 -141.6(11) . . . . ?
C11 C10 C8' C8 -81.4(18) . . . . ?
C11 C10 C8' C7 -32.6(10) . . . . ?
C11 C10 C8' C7' -17.2(13) . . . . ?
C11 C10 C8' C9' 144(2) . . . . ?
C11 C10 C9' C9 -97.3(19) . . . . ?
C11 C10 C9' C8' -49(2) . . . . ?
C11 C10 C9' C10' 87(4) . . . . ?
C11 C10 C10' C9 -134(6) . . . . ?
C11 C10 C10' B1 17(2) . . . . ?
C11 C10 C10' C9' -127.3(19) . . . . ?
C11 C10 C10' C11' 9.7(15) . . . . ?
C11 C10 C11' C6 11(6) . . . . ?
C11 C10 C11' B1 -155(10) . . . . ?
C11 C10 C11' C10' -140(6) . . . . ?
C11 C10 C11' C6' 10(7) . . . . ?
C11 B1 C11' C6 -42(13) . . . . ?
C11 B1 C11' C10 120(18) . . . . ?
C11 B1 C11' C10' 113(16) . . . . ?
C11 B1 C11' C6' -42(14) . . . . ?
C11 C7' C8' C10 11.8(9) . . . . ?
C11 C7' C8' C9 52.7(19) . . . . ?
C11 C7' C8' C8 120.8(19) . . . . ?
C11 C7' C8' C7 127(4) . . . . ?
C11 C7' C8' C9' 0.2(13) . . . . ?
C11 C7' C6' C5 177(4) . . . . ?
C11 C7' C6' C7 -138(5) . . . . ?
C11 C7' C6' C5' 174(5) . . . . ?
C11 C7' C6' C11' 0(3) . . . . ?
C11 C7' B1' C8 -138(5) . . . . ?
C11 C7' B1' C7 -63(5) . . . . ?
C11 C7' B1' O13' -18(6) . . . . ?
C11 C7' B1' O14' 179(4) . . . . ?
C11 C10' C11' C6 2(5) . . . . ?
C11 C10' C11' C10 35(5) . . . . ?
C11 C10' C11' B1 -156(9) . . . . ?
C11 C10' C11' C6' 1(7) . . . . ?
C10 C11 B1 O13 2(3) . . . . ?
C10 C11 B1 O14 -173(2) . . . . ?
C10 C11 B1 C10' 10.0(14) . . . . ?
C10 C11 B1 C11' -50(15) . . . . ?
C10 C11 C10' C9 13(2) . . . . ?
C10 C11 C10' B1 -160(3) . . . . ?
C10 C11 C10' C9' 36(2) . . . . ?
C10 C11 C10' C11' -143(6) . . . . ?
C10 C11 C6' C5 166(3) . . . . ?
C10 C11 C6' C7 -1(6) . . . . ?
C10 C11 C6' C5' 164.7(11) . . . . ?
C10 C11 C6' C7' -20(4) . . . . ?
C10 C11 C6' C11' 159(14) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C10 C9 C8 C7' 18.6(14) . . . . ?
C10 C9 C8 C8' 73.2(16) . . . . ?
C10 C9 C8 B1' 25(2) . . . . ?
C10 C9 C8' C8 -123.0(10) . . . . ?
C10 C9 C8' C7 -81.6(13) . . . . ?
C10 C9 C8' C7' -64.3(17) . . . . ?
C10 C9 C8' C9' 45.3(15) . . . . ?
C10 C9 C9' C8' -109.1(14) . . . . ?
C10 C9 C9' C10' 2.1(13) . . . . ?
C10 C8' C9' C9 74(2) . . . . ?
C10 C8' C9' C10' -21.9(18) . . . . ?
C10 C9' C10' C11 -52(3) . . . . ?
C10 C9' C10' C9 5(3) . . . . ?
C10 C9' C10' B1 -75(4) . . . . ?
C10 C9' C10' C11' -52(3) . . . . ?
C10 C10' C11' C6 -34(3) . . . . ?
C10 C10' C11' B1 169(4) . . . . ?
C10 C10' C11' C6' -34(2) . . . . ?
C10 C11' C6' C5 169(3) . . . . ?
C10 C11' C6' C11 -16(11) . . . . ?
C10 C11' C6' C7 8(2) . . . . ?
C10 C11' C6' C5' 169(3) . . . . ?
C10 C11' C6' C7' -14.5(12) . . . . ?
C9 C10 C8' C8 60.2(16) . . . . ?
C9 C10 C8' C7 109.0(16) . . . . ?
C9 C10 C8' C7' 124.4(19) . . . . ?
C9 C10 C8' C9' -74(2) . . . . ?
C9 C10 C9' C8' 48.3(14) . . . . ?
C9 C10 C9' C10' -176(3) . . . . ?
C9 C10 C10' C11 134(6) . . . . ?
C9 C10 C10' B1 151(5) . . . . ?
C9 C10 C10' C9' 7(4) . . . . ?
C9 C10 C10' C11' 144(7) . . . . ?
C9 C10 C11' C6 -8(4) . . . . ?
C9 C10 C11' B1 -174(3) . . . . ?
C9 C10 C11' C10' -159(5) . . . . ?
C9 C10 C11' C6' -8(3) . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C9 C8 C7 C7' 43(3) . . . . ?
C9 C8 C7 C8' 48.2(13) . . . . ?
C9 C8 C7 C6' -0.4(19) . . . . ?
C9 C8 C7 B1' 155(2) . . . . ?
C9 C8 C7' C6 -65(3) . . . . ?
C9 C8 C7' C11 -23.9(17) . . . . ?
C9 C8 C7' C7 -143(2) . . . . ?
C9 C8 C7' C8' 42.2(13) . . . . ?
C9 C8 C7' C6' -51(2) . . . . ?
C9 C8 C7' B1' 175.2(15) . . . . ?
C9 C8 C8' C10 -39.6(8) . . . . ?
C9 C8 C8' C7 -123.3(10) . . . . ?
C9 C8 C8' C7' -120.9(11) . . . . ?
C9 C8 C8' C9' -10.8(14) . . . . ?
C9 C8' C9' C10 -74(2) . . . . ?
C9 C8' C9' C10' -95.6(19) . . . . ?
C9 C9' C10' C11 -57(2) . . . . ?
C9 C9' C10' C10 -5(3) . . . . ?
C9 C9' C10' B1 -80(3) . . . . ?
C9 C9' C10' C11' -56.5(15) . . . . ?
C9 C10' C11' C6 -23(2) . . . . ?
C9 C10' C11' C10 11(2) . . . . ?
C9 C10' C11' B1 179(3) . . . . ?
C9 C10' C11' C6' -23.6(8) . . . . ?
C8 C9 C8' C10 123.0(10) . . . . ?
C8 C9 C8' C7 41.4(9) . . . . ?
C8 C9 C8' C7' 58.6(18) . . . . ?
C8 C9 C8' C9' 168.3(13) . . . . ?
C8 C9 C9' C10 98(2) . . . . ?
C8 C9 C9' C8' -11.1(15) . . . . ?
C8 C9 C9' C10' 100(2) . . . . ?
C8 C7 C7' C6 -138.3(19) . . . . ?
C8 C7 C7' C11 -108(3) . . . . ?
C8 C7 C7' C8' 4(2) . . . . ?
C8 C7 C7' C6' -131.1(13) . . . . ?
C8 C7 C7' B1' 101(3) . . . . ?
C8 C7 C8' C10 -106.9(16) . . . . ?
C8 C7 C8' C9 -60.5(15) . . . . ?
C8 C7 C8' C7' -172(4) . . . . ?
C8 C7 C8' C9' -109(2) . . . . ?
C8 C7 C6' C5 -171.5(10) . . . . ?
C8 C7 C6' C11 1(5) . . . . ?
C8 C7 C6' C5' -164.4(13) . . . . ?
C8 C7 C6' C7' 51(2) . . . . ?
C8 C7 C6' C11' -5(3) . . . . ?
C8 C7 B1' O13' 138.5(19) . . . . ?
C8 C7 B1' O14' -2(4) . . . . ?
C8 C7 B1' C7' -78(3) . . . . ?
C8 C7' C8' C10 -109.1(17) . . . . ?
C8 C7' C8' C9 -68.1(18) . . . . ?
C8 C7' C8' C7 6(3) . . . . ?
C8 C7' C8' C9' -120.7(18) . . . . ?
C8 C7' C6' C5 -129(2) . . . . ?
C8 C7' C6' C11 54(3) . . . . ?
C8 C7' C6' C7 -84(3) . . . . ?
C8 C7' C6' C5' -132(3) . . . . ?
C8 C7' C6' C11' 54.0(17) . . . . ?
C8 C7' B1' C7 75(4) . . . . ?
C8 C7' B1' O13' 120(3) . . . . ?
C8 C7' B1' O14' -43(3) . . . . ?
C8 C8' C9' C10 -59(3) . . . . ?
C8 C8' C9' C9 14.7(18) . . . . ?
C8 C8' C9' C10' -81(2) . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C7 C6 C11 B1 -180(2) . . . . ?
C7 C6 C11 C7' 20.3(16) . . . . ?
C7 C6 C11 C10' 17(3) . . . . ?
C7 C6 C11 C6' -171(39) . . . . ?
C7 C6 C5' N1' -30(9) . . . . ?
C7 C6 C5' C5 -20(3) . . . . ?
C7 C6 C5' N1 -10(3) . . . . ?
C7 C6 C5' C6' 163(11) . . . . ?
C7 C6 C7' C11 -140(2) . . . . ?
C7 C6 C7' C8 -74(4) . . . . ?
C7 C6 C7' C8' -138(5) . . . . ?
C7 C6 C7' C6' -143(9) . . . . ?
C7 C6 C7' B1' 38(2) . . . . ?
C7 C6 C11' C10 7(4) . . . . ?
C7 C6 C11' B1 174(2) . . . . ?
C7 C6 C11' C10' 21(4) . . . . ?
C7 C6 C11' C6' 168(88) . . . . ?
C7 C8 C7' C6 78(4) . . . . ?
C7 C8 C7' C11 119(4) . . . . ?
C7 C8 C7' C8' -175(3) . . . . ?
C7 C8 C7' C6' 93(4) . . . . ?
C7 C8 C7' B1' -42(2) . . . . ?
C7 C8 C8' C10 83.7(14) . . . . ?
C7 C8 C8' C9 123.3(10) . . . . ?
C7 C8 C8' C7' 2.4(11) . . . . ?
C7 C8 C8' C9' 112.6(19) . . . . ?
C7 C7' C8' C10 -115(4) . . . . ?
C7 C7' C8' C9 -74(4) . . . . ?
C7 C7' C8' C8 -6(3) . . . . ?
C7 C7' C8' C9' -127(4) . . . . ?
C7 C7' C6' C5 -45(3) . . . . ?
C7 C7' C6' C11 138(5) . . . . ?
C7 C7' C6' C5' -48(3) . . . . ?
C7 C7' C6' C11' 138(3) . . . . ?
C7 C7' B1' C8 -75(4) . . . . ?
C7 C7' B1' O13' 44(4) . . . . ?
C7 C7' B1' O14' -118(5) . . . . ?
C7 C8' C9' C10 4(2) . . . . ?
C7 C8' C9' C9 78(2) . . . . ?
C7 C8' C9' C10' -17.5(17) . . . . ?
C3' O12 C3 C4' -14(2) . . . . ?
C3' O12 C3 C4 -12(2) . . . . ?
C3' C4' C1 O5 -55.8(13) . . . . ?
C3' C4' C1 C4 7(2) . . . . ?
C3' C4' C1 C1' 25(3) . . . . ?
C3' C4' C2' O11 54.2(15) . . . . ?
C3' C4' C2' C4 -6(2) . . . . ?
C3' C4' N1 N1' -174.2(15) . . . . ?
C3' C4' N1 C5 153(3) . . . . ?
C3' C4' N1 C4 -1.4(19) . . . . ?
C3' C4' N1 C5' -177.0(14) . . . . ?
C3' C4' C2 O11 81.3(14) . . . . ?
C3' C4' C2 C4 -5(2) . . . . ?
C3' C4' C4 N1' 172(16) . . . . ?
C3' C4' C4 C1 -79(17) . . . . ?
C3' C4' C4 C2' 50(18) . . . . ?
C3' C4' C4 N1 168(17) . . . . ?
C3' C4' C4 C2 56(17) . . . . ?
C3' C4' C4 C3 29(10) . . . . ?
C3' C4' C4 C1' -86(17) . . . . ?
C3' C4' C1' O5 -88.7(12) . . . . ?
C3' C4' C1' C1 -156(3) . . . . ?
C3' C4' C1' C4 6(2) . . . . ?
C3' N1 C4 N1' 175.8(17) . . . . ?
C3' N1 C4 C4' -178(3) . . . . ?
C3' N1 C4 C1 131.0(17) . . . . ?
C3' N1 C4 C2' -136.4(17) . . . . ?
C3' N1 C4 C2 -124.4(17) . . . . ?
C3' N1 C4 C3 -5.9(12) . . . . ?
C3' N1 C4 C1' 114.8(17) . . . . ?
C3' N1 C5' N1' -3(4) . . . . ?
C3' N1 C5' C5 -161(4) . . . . ?
C3' N1 C5' C6 -175(3) . . . . ?
C3' N1 C5' C6' -177(3) . . . . ?
C3' C3 C4 N1' 97(9) . . . . ?
C3' C3 C4 C4' -126(17) . . . . ?
C3' C3 C4 C1 -27(9) . . . . ?
C3' C3 C4 C2' -144(9) . . . . ?
C3' C3 C4 N1 95(9) . . . . ?
C3' C3 C4 C2 -151(9) . . . . ?
C3' C3 C4 C1' -17(9) . . . . ?
C3' C4 C1' O5 -75.5(17) . . . . ?
C3' C4 C1' C4' -169(3) . . . . ?
C3' C4 C1' C1 -150(3) . . . . ?
C2' O11 C2 C4' 98(4) . . . . ?
C2' O11 C2 C4 120(4) . . . . ?
C2' C4' C1 O5 72.9(14) . . . . ?
C2' C4' C1 C4 135(3) . . . . ?
C2' C4' C1 C1' 154(3) . . . . ?
C2' C4' C3' O12 -57.0(16) . . . . ?
C2' C4' C3' N1 120.4(13) . . . . ?
C2' C4' C3' C3 24(8) . . . . ?
C2' C4' C3' C4 132(17) . . . . ?
C2' C4' N1 N1' 73.1(17) . . . . ?
C2' C4' N1 C5 40(4) . . . . ?
C2' C4' N1 C3' -112.7(14) . . . . ?
C2' C4' N1 C4 -114(3) . . . . ?
C2' C4' N1 C5' 70.3(18) . . . . ?
C2' C4' C2 O11 -75(4) . . . . ?
C2' C4' C2 C4 -162(5) . . . . ?
C2' C4' C4 N1' 122(3) . . . . ?
C2' C4' C4 C1 -130(3) . . . . ?
C2' C4' C4 N1 117(2) . . . . ?
C2' C4' C4 C2 5.8(15) . . . . ?
C2' C4' C4 C3 -22(14) . . . . ?
C2' C4' C4 C1' -136(2) . . . . ?
C2' C4' C1' O5 36(2) . . . . ?
C2' C4' C1' C1 -31(3) . . . . ?
C2' C4' C1' C4 131(3) . . . . ?
C2' C4 C1' O5 64.0(14) . . . . ?
C2' C4 C1' C4' -30(2) . . . . ?
C2' C4 C1' C1 -11(3) . . . . ?
B1 C11 C10 C9 180(2) . . . . ?
B1 C11 C10 C8' -156(2) . . . . ?
B1 C11 C10 C9' -123(3) . . . . ?
B1 C11 C10 C10' -22(3) . . . . ?
B1 C11 C10 C11' 15(6) . . . . ?
B1 C11 C10' C10 160(3) . . . . ?
B1 C11 C10' C9 173.0(16) . . . . ?
B1 C11 C10' C9' -163.8(14) . . . . ?
B1 C11 C10' C11' 17(6) . . . . ?
B1 C11 C6' C5 -13(8) . . . . ?
B1 C11 C6' C7 180(2) . . . . ?
B1 C11 C6' C5' -14(5) . . . . ?
B1 C11 C6' C7' 161(2) . . . . ?
B1 C11 C6' C11' -20(9) . . . . ?
B1 C10' C11' C6 158(4) . . . . ?
B1 C10' C11' C10 -169(4) . . . . ?
B1 C10' C11' C6' 157(3) . . . . ?
B1 C11' C6' C5 -24(3) . . . . ?
B1 C11' C6' C11 151(14) . . . . ?
B1 C11' C6' C7 174(4) . . . . ?
B1 C11' C6' C5' -24(3) . . . . ?
B1 C11' C6' C7' 152(3) . . . . ?
N1 N1' C4' C1 122.7(14) . . . . ?
N1 N1' C4' C3' 6.1(16) . . . . ?
N1 N1' C4' C2' -122.9(15) . . . . ?
N1 N1' C4' C2 -105.9(16) . . . . ?
N1 N1' C4' C3 1.2(15) . . . . ?
N1 N1' C4' C4 7(3) . . . . ?
N1 N1' C4' C1' 102.0(15) . . . . ?
N1 N1' C5 C6 -161(3) . . . . ?
N1 N1' C5 C5' -158(3) . . . . ?
N1 N1' C5 C6' -161(3) . . . . ?
N1 N1' C4 C4' -172(3) . . . . ?
N1 N1' C4 C1 137.7(14) . . . . ?
N1 N1' C4 C3' 6(2) . . . . ?
N1 N1' C4 C2' -135.4(14) . . . . ?
N1 N1' C4 C2 -124.7(15) . . . . ?
N1 N1' C4 C3 -2.3(19) . . . . ?
N1 N1' C4 C1' 122.5(15) . . . . ?
N1 N1' C5' C5 15(2) . . . . ?
N1 N1' C5' C6 24(8) . . . . ?
N1 C4' C1 O5 -140.2(11) . . . . ?
N1 C4' C1 C4 -78(3) . . . . ?
N1 C4' C1 C1' -59(3) . . . . ?
N1 C4' C3' O12 -177.4(12) . . . . ?
N1 C4' C3' C3 -97(8) . . . . ?
N1 C4' C3' C4 12(16) . . . . ?
N1 C4' C2' O11 144.5(12) . . . . ?
N1 C4' C2' C4 85(3) . . . . ?
N1 C4' C2 O11 161.3(11) . . . . ?
N1 C4' C2 C4 75(3) . . . . ?
N1 C4' C4 N1' 4.4(16) . . . . ?
N1 C4' C4 C1 112.9(15) . . . . ?
N1 C4' C4 C2' -117(2) . . . . ?
N1 C4' C4 C2 -111.6(15) . . . . ?
N1 C4' C4 C3 -139(13) . . . . ?
N1 C4' C4 C1' 106.6(11) . . . . ?
N1 C4' C1' O5 -164.7(11) . . . . ?
N1 C4' C1' C1 128(3) . . . . ?
N1 C4' C1' C4 -70(2) . . . . ?
N1 C5 C6 C11 -58(8) . . . . ?
N1 C5 C6 C7 110(7) . . . . ?
N1 C5 C6 C5' -56(7) . . . . ?
N1 C5 C6 C7' 131(7) . . . . ?
N1 C5 C6 C11' -56(9) . . . . ?
N1 C5 C5' N1' -17(2) . . . . ?
N1 C5 C5' C6 166(2) . . . . ?
N1 C5 C5' C6' 167(2) . . . . ?
N1 C5 C6' C11 -37(10) . . . . ?
N1 C5 C6' C7 132(6) . . . . ?
N1 C5 C6' C5' -36(5) . . . . ?
N1 C5 C6' C7' 148(5) . . . . ?
N1 C5 C6' C11' -35(7) . . . . ?
N1 C3' C3 O12 -174.4(16) . . . . ?
N1 C3' C3 C4' -83(8) . . . . ?
N1 C3' C3 C4 -72(9) . . . . ?
N1 C3' C4 N1' -3.4(13) . . . . ?
N1 C3' C4 C1 -119.9(17) . . . . ?
N1 C3' C4 C2' 123.7(19) . . . . ?
N1 C3' C4 C2 116.4(17) . . . . ?
N1 C3' C4 C3 86(9) . . . . ?
N1 C3' C4 C1' -110.6(15) . . . . ?
N1 C4 C1' O5 178.2(11) . . . . ?
N1 C4 C1' C4' 84(3) . . . . ?
N1 C4 C1' C1 103(3) . . . . ?
N1 C5' C6' C5 11.1(18) . . . . ?
N1 C5' C6' C11 -170(3) . . . . ?
N1 C5' C6' C7 -3(4) . . . . ?
N1 C5' C6' C7' 17(3) . . . . ?
N1 C5' C6' C11' -168.5(17) . . . . ?
C2 O11 C2' C4' -57(3) . . . . ?
C2 O11 C2' C4 -44(3) . . . . ?
C2 C4' C1 O5 63.4(17) . . . . ?
C2 C4' C1 C4 126(3) . . . . ?
C2 C4' C1 C1' 144(3) . . . . ?
C2 C4' C3' O12 -64.2(15) . . . . ?
C2 C4' C3' N1 113.2(12) . . . . ?
C2 C4' C3' C3 17(8) . . . . ?
C2 C4' C3' C4 125(17) . . . . ?
C2 C4' C2' O11 80(4) . . . . ?
C2 C4' C2' C4 20(5) . . . . ?
C2 C4' N1 N1' 89.4(17) . . . . ?
C2 C4' N1 C5 57(4) . . . . ?
C2 C4' N1 C3' -96.4(14) . . . . ?
C2 C4' N1 C4 -98(2) . . . . ?
C2 C4' N1 C5' 86.6(17) . . . . ?
C2 C4' C4 N1' 116(2) . . . . ?
C2 C4' C4 C1 -136(3) . . . . ?
C2 C4' C4 C2' -5.8(15) . . . . ?
C2 C4' C4 N1 111.6(15) . . . . ?
C2 C4' C4 C3 -27(14) . . . . ?
C2 C4' C4 C1' -141.9(19) . . . . ?
C2 C4' C1' O5 20(3) . . . . ?
C2 C4' C1' C1 -47(4) . . . . ?
C2 C4' C1' C4 115(3) . . . . ?
C2 C4 C1' O5 60.5(16) . . . . ?
C2 C4 C1' C4' -33(2) . . . . ?
C2 C4 C1' C1 -14(3) . . . . ?
C3 O12 C3' C4' 159(4) . . . . ?
C3 O12 C3' C4 160(4) . . . . ?
C3 C4' C1 O5 -53.2(13) . . . . ?
C3 C4' C1 C4 9(2) . . . . ?
C3 C4' C1 C1' 28(3) . . . . ?
C3 C4' C3' O12 -81(8) . . . . ?
C3 C4' C3' N1 97(8) . . . . ?
C3 C4' C3' C4 108(19) . . . . ?
C3 C4' C2' O11 56.2(14) . . . . ?
C3 C4' C2' C4 -4(3) . . . . ?
C3 C4' N1 N1' -178.9(14) . . . . ?
C3 C4' N1 C5 148(3) . . . . ?
C3 C4' N1 C3' -4.6(8) . . . . ?
C3 C4' N1 C4 -6.1(19) . . . . ?
C3 C4' N1 C5' 178.4(13) . . . . ?
C3 C4' C2 O11 82.6(13) . . . . ?
C3 C4' C2 C4 -4(2) . . . . ?
C3 C4' C4 N1' 143(12) . . . . ?
C3 C4' C4 C1 -108(12) . . . . ?
C3 C4' C4 C2' 22(14) . . . . ?
C3 C4' C4 N1 139(13) . . . . ?
C3 C4' C4 C2 27(14) . . . . ?
C3 C4' C4 C1' -114(13) . . . . ?
C3 C4' C1' O5 -86.9(11) . . . . ?
C3 C4' C1' C1 -155(3) . . . . ?
C3 C4' C1' C4 8(2) . . . . ?
C3 C3' C4 N1' -89(9) . . . . ?
C3 C3' C4 C1 155(9) . . . . ?
C3 C3' C4 C2' 38(10) . . . . ?
C3 C3' C4 N1 -86(9) . . . . ?
C3 C3' C4 C2 31(10) . . . . ?
C3 C3' C4 C1' 164(9) . . . . ?
C3 C4 C1' O5 -73.7(15) . . . . ?
C3 C4 C1' C4' -168(3) . . . . ?
C3 C4 C1' C1 -149(3) . . . . ?
C4 N1' C4' C1 116(2) . . . . ?
C4 N1' C4' C3' -1.0(18) . . . . ?
C4 N1' C4' C2' -130(3) . . . . ?
C4 N1' C4' N1 -7(3) . . . . ?
C4 N1' C4' C2 -113(3) . . . . ?
C4 N1' C4' C3 -5.8(19) . . . . ?
C4 N1' C4' C1' 95(2) . . . . ?
C4 N1' C5 C6 -176.2(18) . . . . ?
C4 N1' C5 N1 -15.2(18) . . . . ?
C4 N1' C5 C5' -173(2) . . . . ?
C4 N1' C5 C6' -176.3(15) . . . . ?
C4 N1' N1 C4' 2.4(9) . . . . ?
C4 N1' N1 C5 163.9(19) . . . . ?
C4 N1' N1 C3' -2.3(9) . . . . ?
C4 N1' N1 C5' 178.8(16) . . . . ?
C4 N1' C5' C5 13(4) . . . . ?
C4 N1' C5' C6 22(10) . . . . ?
C4 N1' C5' N1 -2(3) . . . . ?
C4 C4' C1 O5 -63(3) . . . . ?
C4 C4' C1 C1' 18(4) . . . . ?
C4 C4' C3' O12 171(17) . . . . ?
C4 C4' C3' N1 -12(16) . . . . ?
C4 C4' C3' C3 -108(19) . . . . ?
C4 C4' C2' O11 60(3) . . . . ?
C4 C4' N1 N1' -173(3) . . . . ?
C4 C4' N1 C5 154(4) . . . . ?
C4 C4' N1 C3' 1.4(19) . . . . ?
C4 C4' N1 C5' -176(2) . . . . ?
C4 C4' C2 O11 87(3) . . . . ?
C4 C4' C1' O5 -95(3) . . . . ?
C4 C4' C1' C1 -163(3) . . . . ?
C4 C1 C1' O5 -106.6(18) . . . . ?
C4 C1 C1' C4' 6.5(13) . . . . ?
C4 C3' C3 O12 -102(9) . . . . ?
C4 C3' C3 C4' -11(4) . . . . ?
C4 N1 C5' N1' 1(2) . . . . ?
C4 N1 C5' C5 -156(3) . . . . ?
C4 N1 C5' C6 -170.6(16) . . . . ?
C4 N1 C5' C6' -172.4(17) . . . . ?
C5' N1' C4' C1 137(8) . . . . ?
C5' N1' C4' C3' 20(8) . . . . ?
C5' N1' C4' C2' -109(8) . . . . ?
C5' N1' C4' N1 14(7) . . . . ?
C5' N1' C4' C2 -92(8) . . . . ?
C5' N1' C4' C3 15(8) . . . . ?
C5' N1' C4' C4 21(8) . . . . ?
C5' N1' C4' C1' 116(8) . . . . ?
C5' N1' C5 C6 -3(2) . . . . ?
C5' N1' C5 N1 158(3) . . . . ?
C5' N1' C5 C6' -4(2) . . . . ?
C5' N1' N1 C4' -176.4(18) . . . . ?
C5' N1' N1 C5 -15(2) . . . . ?
C5' N1' N1 C3' 178.9(15) . . . . ?
C5' N1' N1 C4 -178.8(16) . . . . ?
C5' N1' C4 C4' -170(4) . . . . ?
C5' N1' C4 C1 140(3) . . . . ?
C5' N1' C4 C3' 8(4) . . . . ?
C5' N1' C4 C2' -133(3) . . . . ?
C5' N1' C4 N1 2(3) . . . . ?
C5' N1' C4 C2 -123(3) . . . . ?
C5' N1' C4 C3 0(4) . . . . ?
C5' N1' C4 C1' 125(3) . . . . ?
C5' C5 C6 C11 -2(3) . . . . ?
C5' C5 C6 C7 166(2) . . . . ?
C5' C5 C6 C7' -173(4) . . . . ?
C5' C5 C6 C11' 0(3) . . . . ?
C5' C5 N1 N1' 16(2) . . . . ?
C5' C5 N1 C4' 44(4) . . . . ?
C5' C5 N1 C3' 161(4) . . . . ?
C5' C5 N1 C4 69(6) . . . . ?
C5' C5 C6' C11 -1(6) . . . . ?
C5' C5 C6' C7 168(3) . . . . ?
C5' C5 C6' C7' -176(2) . . . . ?
C5' C5 C6' C11' 1(3) . . . . ?
C5' C6 C11 C10 165.6(19) . . . . ?
C5' C6 C11 B1 -14(2) . . . . ?
C5' C6 C11 C7' -174(3) . . . . ?
C5' C6 C11 C10' -177(4) . . . . ?
C5' C6 C11 C6' -5(37) . . . . ?
C5' C6 C7 C8 -159(3) . . . . ?
C5' C6 C7 C7' 154(5) . . . . ?
C5' C6 C7 C8' 177(3) . . . . ?
C5' C6 C7 C6' -156(15) . . . . ?
C5' C6 C7 B1' 52(3) . . . . ?
C5' C6 C7' C11 163(9) . . . . ?
C5' C6 C7' C8 -131(7) . . . . ?
C5' C6 C7' C7 -57(10) . . . . ?
C5' C6 C7' C8' 165(6) . . . . ?
C5' C6 C7' C6' 160(19) . . . . ?
C5' C6 C7' B1' -19(9) . . . . ?
C5' C6 C11' C10 170.0(15) . . . . ?
C5' C6 C11' B1 -23(4) . . . . ?
C5' C6 C11' C10' -175.7(12) . . . . ?
C5' C6 C11' C6' -29(86) . . . . ?
C5' N1 C4 N1' -1.1(15) . . . . ?
C5' N1 C4 C4' 5(3) . . . . ?
C5' N1 C4 C1 -46(2) . . . . ?
C5' N1 C4 C3' -176.8(18) . . . . ?
C5' N1 C4 C2' 47(2) . . . . ?
C5' N1 C4 C2 59(2) . . . . ?
C5' N1 C4 C3 177.2(16) . . . . ?
C5' N1 C4 C1' -62(2) . . . . ?
C7' C6 C11 C10 -20.3(16) . . . . ?
C7' C6 C11 B1 160(3) . . . . ?
C7' C6 C11 C10' -3(3) . . . . ?
C7' C6 C11 C6' 169(40) . . . . ?
C7' C6 C7 C8 47(3) . . . . ?
C7' C6 C7 C8' 22(2) . . . . ?
C7' C6 C7 C6' 50(11) . . . . ?
C7' C6 C7 B1' -102(4) . . . . ?
C7' C6 C5' N1' 5(14) . . . . ?
C7' C6 C5' C5 15(8) . . . . ?
C7' C6 C5' N1 26(9) . . . . ?
C7' C6 C5' C6' -162(17) . . . . ?
C7' C6 C11' C10 -16(4) . . . . ?
C7' C6 C11' B1 151(3) . . . . ?
C7' C6 C11' C10' -1(4) . . . . ?
C7' C6 C11' C6' 145(89) . . . . ?
C7' C11 C10 C9 -12.2(10) . . . . ?
C7' C11 C10 C8' 11.8(9) . . . . ?
C7' C11 C10 C9' 45(2) . . . . ?
C7' C11 C10 C10' 146(4) . . . . ?
C7' C11 C10 C11' -177(8) . . . . ?
C7' C11 B1 O13 -146(5) . . . . ?
C7' C11 B1 O14 39(7) . . . . ?
C7' C11 B1 C10' -138(6) . . . . ?
C7' C11 B1 C11' 162(19) . . . . ?
C7' C11 C10' C10 -36(4) . . . . ?
C7' C11 C10' C9 -22.8(19) . . . . ?
C7' C11 C10' B1 164(3) . . . . ?
C7' C11 C10' C9' 0(2) . . . . ?
C7' C11 C10' C11' -179(8) . . . . ?
C7' C11 C6' C5 -175(7) . . . . ?
C7' C11 C6' C7 18(2) . . . . ?
C7' C11 C6' C5' -175(4) . . . . ?
C7' C11 C6' C11' 179(10) . . . . ?
C7' C8 C7 C6 -43(3) . . . . ?
C7' C8 C7 C8' 5(2) . . . . ?
C7' C8 C7 C6' -44(2) . . . . ?
C7' C8 C7 B1' 112(4) . . . . ?
C7' C8 C8' C10 81.3(13) . . . . ?
C7' C8 C8' C9 120.9(11) . . . . ?
C7' C8 C8' C7 -2.4(11) . . . . ?
C7' C8 C8' C9' 110.1(14) . . . . ?
C7' C7 C8' C10 65(4) . . . . ?
C7' C7 C8' C9 112(4) . . . . ?
C7' C7 C8' C8 172(4) . . . . ?
C7' C7 C8' C9' 63(4) . . . . ?
C7' C7 C6' C5 137(2) . . . . ?
C7' C7 C6' C11 -50(6) . . . . ?
C7' C7 C6' C5' 145(2) . . . . ?
C7' C7 C6' C11' -56(4) . . . . ?
C7' C7 B1' C8 78(3) . . . . ?
C7' C7 B1' O13' -143(4) . . . . ?
C7' C7 B1' O14' 77(5) . . . . ?
C7' C8' C9' C10 21.9(18) . . . . ?
C7' C8' C9' C9 95.6(19) . . . . ?
C7' C8' C9' C10' 0.0 . . . . ?
C8' C10 C9 C8 -45.7(14) . . . . ?
C8' C10 C9 C9' 71(2) . . . . ?
C8' C10 C9 C10' 81(7) . . . . ?
C8' C10 C9' C9 -48.3(14) . . . . ?
C8' C10 C9' C10' 136(3) . . . . ?
C8' C10 C10' C11 83(3) . . . . ?
C8' C10 C10' C9 -51(5) . . . . ?
C8' C10 C10' B1 100(4) . . . . ?
C8' C10 C10' C9' -44(3) . . . . ?
C8' C10 C10' C11' 93(4) . . . . ?
C8' C10 C11' C6 20(3) . . . . ?
C8' C10 C11' B1 -146(3) . . . . ?
C8' C10 C11' C10' -131(3) . . . . ?
C8' C10 C11' C6' 19.7(15) . . . . ?
C8' C9 C8 C7 -73.2(16) . . . . ?
C8' C9 C8 C7' -54.6(15) . . . . ?
C8' C9 C8 B1' -48(3) . . . . ?
C8' C9 C9' C10 109.1(14) . . . . ?
C8' C9 C9' C10' 111.2(13) . . . . ?
C8' C8 C7 C6 -48.2(13) . . . . ?
C8' C8 C7 C7' -5(2) . . . . ?
C8' C8 C7 C6' -49(2) . . . . ?
C8' C8 C7 B1' 107(3) . . . . ?
C8' C8 C7' C6 -107(3) . . . . ?
C8' C8 C7' C11 -66.1(18) . . . . ?
C8' C8 C7' C7 175(3) . . . . ?
C8' C8 C7' C6' -92.8(19) . . . . ?
C8' C8 C7' B1' 133.0(18) . . . . ?
C8' C7 C7' C6 -143(4) . . . . ?
C8' C7 C7' C11 -112(4) . . . . ?
C8' C7 C7' C8 -4(2) . . . . ?
C8' C7 C7' C6' -136(3) . . . . ?
C8' C7 C7' B1' 96(4) . . . . ?
C8' C7 C6' C5 163.5(13) . . . . ?
C8' C7 C6' C11 -24(4) . . . . ?
C8' C7 C6' C5' 170.6(19) . . . . ?
C8' C7 C6' C7' 26(2) . . . . ?
C8' C7 C6' C11' -30(3) . . . . ?
C8' C7 B1' C8 35.8(11) . . . . ?
C8' C7 B1' O13' 174.3(18) . . . . ?
C8' C7 B1' O14' 34(4) . . . . ?
C8' C7 B1' C7' -43(3) . . . . ?
C8' C7' C6' C5 177.2(18) . . . . ?
C8' C7' C6' C11 0(3) . . . . ?
C8' C7' C6' C7 -138(3) . . . . ?
C8' C7' C6' C5' 174(3) . . . . ?
C8' C7' C6' C11' 0.0 . . . . ?
C8' C7' B1' C8 35.6(14) . . . . ?
C8' C7' B1' C7 111(4) . . . . ?
C8' C7' B1' O13' 155(2) . . . . ?
C8' C7' B1' O14' -7(3) . . . . ?
C8' C9' C10' C11 0(2) . . . . ?
C8' C9' C10' C10 52(3) . . . . ?
C8' C9' C10' C9 56.5(15) . . . . ?
C8' C9' C10' B1 -23(3) . . . . ?
C8' C9' C10' C11' 0.0 . . . . ?
C9' C10 C9 C8 -117(2) . . . . ?
C9' C10 C9 C8' -71(2) . . . . ?
C9' C10 C9 C10' 9(6) . . . . ?
C9' C10 C8' C9 74(2) . . . . ?
C9' C10 C8' C8 135(2) . . . . ?
C9' C10 C8' C7 -176.6(19) . . . . ?
C9' C10 C8' C7' -161.1(15) . . . . ?
C9' C10 C10' C11 127.3(19) . . . . ?
C9' C10 C10' C9 -7(4) . . . . ?
C9' C10 C10' B1 144.1(18) . . . . ?
C9' C10 C10' C11' 137(2) . . . . ?
C9' C10 C11' C6 63(4) . . . . ?
C9' C10 C11' B1 -103(4) . . . . ?
C9' C10 C11' C10' -88(4) . . . . ?
C9' C10 C11' C6' 63(3) . . . . ?
C9' C9 C8 C7 -58(2) . . . . ?
C9' C9 C8 C7' -40(2) . . . . ?
C9' C9 C8 C8' 15.0(19) . . . . ?
C9' C9 C8 B1' -33(3) . . . . ?
C9' C9 C8' C10 -45.3(15) . . . . ?
C9' C9 C8' C8 -168.3(13) . . . . ?
C9' C9 C8' C7 -126.9(12) . . . . ?
C9' C9 C8' C7' -109.6(13) . . . . ?
C9' C10' C11' C6 1(2) . . . . ?
C9' C10' C11' C10 34(2) . . . . ?
C9' C10' C11' B1 -157(3) . . . . ?
C9' C10' C11' C6' 0.0 . . . . ?
C10' C11 C10 C9 -158(3) . . . . ?
C10' C11 C10 C8' -134(3) . . . . ?
C10' C11 C10 C9' -101(4) . . . . ?
C10' C11 C10 C11' 37(6) . . . . ?
C10' C11 B1 O13 -8(3) . . . . ?
C10' C11 B1 O14 177(3) . . . . ?
C10' C11 B1 C11' -60(15) . . . . ?
C10' C11 C6' C5 -176(3) . . . . ?
C10' C11 C6' C7 17(10) . . . . ?
C10' C11 C6' C5' -177(5) . . . . ?
C10' C11 C6' C7' -1(9) . . . . ?
C10' C11 C6' C11' 178(19) . . . . ?
C10' C10 C9 C8 -126(7) . . . . ?
C10' C10 C9 C8' -81(7) . . . . ?
C10' C10 C9 C9' -9(6) . . . . ?
C10' C10 C8' C9 142(4) . . . . ?
C10' C10 C8' C8 -157(4) . . . . ?
C10' C10 C8' C7 -109(4) . . . . ?
C10' C10 C8' C7' -93(4) . . . . ?
C10' C10 C8' C9' 68(4) . . . . ?
C10' C10 C9' C9 176(3) . . . . ?
C10' C10 C9' C8' -136(3) . . . . ?
C10' C10 C11' C6 151(2) . . . . ?
C10' C10 C11' B1 -15(6) . . . . ?
C10' C10 C11' C6' 151(2) . . . . ?
C10' C9 C8 C7 -8.4(14) . . . . ?
C10' C9 C8 C7' 10(2) . . . . ?
C10' C9 C8 C8' 64.8(18) . . . . ?
C10' C9 C8 B1' 17(3) . . . . ?
C10' C9 C8' C10 -8.5(11) . . . . ?
C10' C9 C8' C8 -131.5(12) . . . . ?
C10' C9 C8' C7 -90.1(12) . . . . ?
C10' C9 C8' C7' -72.8(14) . . . . ?
C10' C9 C8' C9' 36.8(7) . . . . ?
C10' C9 C9' C10 -2.1(13) . . . . ?
C10' C9 C9' C8' -111.2(13) . . . . ?
C10' B1 C11' C6 -155(4) . . . . ?
C10' B1 C11' C10 7(3) . . . . ?
C10' B1 C11' C6' -155(3) . . . . ?
C10' C11' C6' C5 -176(2) . . . . ?
C10' C11' C6' C11 -1(11) . . . . ?
C10' C11' C6' C7 22(2) . . . . ?
C10' C11' C6' C5' -176(2) . . . . ?
C10' C11' C6' C7' 0.0 . . . . ?
C11' C6 C11 C10 159(11) . . . . ?
C11' C6 C11 B1 -21(9) . . . . ?
C11' C6 C11 C7' 179(100) . . . . ?
C11' C6 C11 C10' 176(13) . . . . ?
C11' C6 C11 C6' -13(30) . . . . ?
C11' C6 C7 C8 -4(2) . . . . ?
C11' C6 C7 C7' -52(3) . . . . ?
C11' C6 C7 C8' -29(3) . . . . ?
C11' C6 C7 C6' -1(11) . . . . ?
C11' C6 C7 B1' -154(4) . . . . ?
C11' C6 C5' N1' 170(7) . . . . ?
C11' C6 C5' C5 180(3) . . . . ?
C11' C6 C5' N1 -170.0(19) . . . . ?
C11' C6 C5' C6' 2(8) . . . . ?
C11' C6 C7' C11 0(2) . . . . ?
C11' C6 C7' C8 65(4) . . . . ?
C11' C6 C7' C7 140(2) . . . . ?
C11' C6 C7' C8' 2(5) . . . . ?
C11' C6 C7' C6' -3(9) . . . . ?
C11' C6 C7' B1' 178(2) . . . . ?
C11' C10 C9 C8 5(3) . . . . ?
C11' C10 C9 C8' 51(3) . . . . ?
C11' C10 C9 C9' 122(4) . . . . ?
C11' C10 C9 C10' 132(9) . . . . ?
C11' C10 C8' C9 -144(2) . . . . ?
C11' C10 C8' C8 -84(2) . . . . ?
C11' C10 C8' C7 -35(2) . . . . ?
C11' C10 C8' C7' -19.5(15) . . . . ?
C11' C10 C8' C9' 142(3) . . . . ?
C11' C10 C9' C9 -112(3) . . . . ?
C11' C10 C9' C8' -64(3) . . . . ?
C11' C10 C9' C10' 72(4) . . . . ?
C11' C10 C10' C11 -9.7(15) . . . . ?
C11' C10 C10' C9 -144(7) . . . . ?
C11' C10 C10' B1 7(3) . . . . ?
C11' C10 C10' C9' -137(2) . . . . ?
C6' C5 C6 C11 1(10) . . . . ?
C6' C5 C6 C7 169(12) . . . . ?
C6' C5 C6 C5' 3(11) . . . . ?
C6' C5 C6 C7' -170(14) . . . . ?
C6' C5 C6 C11' 3(9) . . . . ?
C6' C5 N1 N1' 49(6) . . . . ?
C6' C5 N1 C4' 77(7) . . . . ?
C6' C5 N1 C3' -166(3) . . . . ?
C6' C5 N1 C4 101(7) . . . . ?
C6' C5 N1 C5' 33(5) . . . . ?
C6' C5 C5' N1' 176(2) . . . . ?
C6' C5 C5' C6 -1(2) . . . . ?
C6' C5 C5' N1 -167(2) . . . . ?
C6' C11 C10 C9 1(3) . . . . ?
C6' C11 C10 C8' 25(3) . . . . ?
C6' C11 C10 C9' 58(4) . . . . ?
C6' C11 C10 C10' 159(6) . . . . ?
C6' C11 C10 C11' -164(11) . . . . ?
C6' C11 B1 O13 -179(4) . . . . ?
C6' C11 B1 O14 6(5) . . . . ?
C6' C11 B1 C10' -171(5) . . . . ?
C6' C11 B1 C11' 129(18) . . . . ?
C6' C11 C10' C10 -35(9) . . . . ?
C6' C11 C10' C9 -22(8) . . . . ?
C6' C11 C10' B1 165(8) . . . . ?
C6' C11 C10' C9' 1(8) . . . . ?
C6' C11 C10' C11' -178(14) . . . . ?
C6' C7 C7' C6 -7.2(16) . . . . ?
C6' C7 C7' C11 24(2) . . . . ?
C6' C7 C7' C8 131.1(13) . . . . ?
C6' C7 C7' C8' 136(3) . . . . ?
C6' C7 C7' B1' -128(3) . . . . ?
C6' C7 C8' C10 29.0(18) . . . . ?
C6' C7 C8' C9 75(2) . . . . ?
C6' C7 C8' C8 136(2) . . . . ?
C6' C7 C8' C7' -36(3) . . . . ?
C6' C7 C8' C9' 27(2) . . . . ?
C6' C7 B1' C8 147(4) . . . . ?
C6' C7 B1' O13' -74(4) . . . . ?
C6' C7 B1' O14' 145(3) . . . . ?
C6' C7 B1' C7' 69(4) . . . . ?
C6' C7' C8' C10 11.6(10) . . . . ?
C6' C7' C8' C9 52.6(15) . . . . ?
C6' C7' C8' C8 120.7(18) . . . . ?
C6' C7' C8' C7 127(4) . . . . ?
C6' C7' C8' C9' 0.0 . . . . ?
C6' C7' B1' C8 -141(2) . . . . ?
C6' C7' B1' C7 -66(4) . . . . ?
C6' C7' B1' O13' -21(4) . . . . ?
C6' C7' B1' O14' 176(2) . . . . ?
C1' O5 C1 C4' 63(2) . . . . ?
C1' O5 C1 C4 48(2) . . . . ?
C1' C4' C1 O5 -81(3) . . . . ?
C1' C4' C1 C4 -18(4) . . . . ?
C1' C4' C3' O12 76.3(13) . . . . ?
C1' C4' C3' N1 -106.3(11) . . . . ?
C1' C4' C3' C3 157(8) . . . . ?
C1' C4' C3' C4 -94(17) . . . . ?
C1' C4' C2' O11 -59.7(19) . . . . ?
C1' C4' C2' C4 -119(4) . . . . ?
C1' C4' N1 N1' -87.1(16) . . . . ?
C1' C4' N1 C5 -120(3) . . . . ?
C1' C4' N1 C3' 87.2(12) . . . . ?
C1' C4' N1 C4 86(2) . . . . ?
C1' C4' N1 C5' -89.8(15) . . . . ?
C1' C4' C2 O11 -24(3) . . . . ?
C1' C4' C2 C4 -111(4) . . . . ?
C1' C4' C4 N1' -102.2(15) . . . . ?
C1' C4' C4 C1 6.3(12) . . . . ?
C1' C4' C4 C2' 136(2) . . . . ?
C1' C4' C4 N1 -106.6(11) . . . . ?
C1' C4' C4 C2 141.9(19) . . . . ?
C1' C4' C4 C3 114(13) . . . . ?
C1' C1 C4 N1' -106(3) . . . . ?
C1' C1 C4 C4' -158(4) . . . . ?
C1' C1 C4 C3' 34(3) . . . . ?
C1' C1 C4 C2' 169(3) . . . . ?
C1' C1 C4 N1 -82(3) . . . . ?
C1' C1 C4 C2 167(3) . . . . ?
C1' C1 C4 C3 37(3) . . . . ?
B1' C8 C7 C6 -155(2) . . . . ?
B1' C8 C7 C7' -112(4) . . . . ?
B1' C8 C7 C8' -107(3) . . . . ?
B1' C8 C7 C6' -155(3) . . . . ?
B1' C8 C7' C6 119(3) . . . . ?
B1' C8 C7' C11 161(2) . . . . ?
B1' C8 C7' C7 42(2) . . . . ?
B1' C8 C7' C8' -133.0(18) . . . . ?
B1' C8 C7' C6' 134(2) . . . . ?
B1' C8 C8' C10 116.0(15) . . . . ?
B1' C8 C8' C9 155.7(12) . . . . ?
B1' C8 C8' C7 32.3(13) . . . . ?
B1' C8 C8' C7' 34.8(12) . . . . ?
B1' C8 C8' C9' 144.9(16) . . . . ?
B1' C7 C7' C6 121(3) . . . . ?
B1' C7 C7' C11 152(3) . . . . ?
B1' C7 C7' C8 -101(3) . . . . ?
B1' C7 C7' C8' -96(4) . . . . ?
B1' C7 C7' C6' 128(3) . . . . ?
B1' C7 C8' C10 167(2) . . . . ?
B1' C7 C8' C9 -146(3) . . . . ?
B1' C7 C8' C8 -86(3) . . . . ?
B1' C7 C8' C7' 102(5) . . . . ?
B1' C7 C8' C9' 165(2) . . . . ?
B1' C7 C6' C5 42(4) . . . . ?
B1' C7 C6' C11 -145(4) . . . . ?
B1' C7 C6' C5' 50(5) . . . . ?
B1' C7 C6' C7' -95(5) . . . . ?
B1' C7 C6' C11' -151(3) . . . . ?
B1' C7' C8' C10 -165(2) . . . . ?
B1' C7' C8' C9 -124(2) . . . . ?
B1' C7' C8' C8 -56(2) . . . . ?
B1' C7' C8' C7 -50(3) . . . . ?
B1' C7' C8' C9' -177(2) . . . . ?
B1' C7' C6' C5 -6(2) . . . . ?
B1' C7' C6' C11 177(4) . . . . ?
B1' C7' C6' C7 39(3) . . . . ?
B1' C7' C6' C5' -9(3) . . . . ?
B1' C7' C6' C11' 177(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.776 -0.725 -0.415 6475.1 1655.5 ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 1 -18 0.0769 -0.6633 0.7376 -18.3366 0.9849 -0.1292 0.1153
12 -6 -2 0.0957 11.6882 -6.1679 -1.8461 0.0736 -0.0103 -0.9972
0 0 19 0.0541 -0.4461 -0.1518 18.5009 -0.9913 0.1301 -0.0206
-8 8 0 0.0463 -8.4842 7.8233 0.3684 -0.0354 -0.2637 0.9639
-14 -4 1 0.0740 -14.3210 -3.7108 0.5509 0.1177 0.8990 0.4218
8 -8 0 0.0845 8.3824 -7.8624 -0.3645 0.0364 0.2711 -0.9619
14 4 -1 0.1308 14.3723 3.6391 -0.5532 -0.1172 -0.8955 -0.4294

_olex2_date_sample_data_collection 2015-04-17
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
####################################################################### 
# 
# 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_cr1_184_02
_database_code_depnum_ccdc_archive 'CCDC 1496434'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2016-11-11 downloaded from the CCDC.
;
_audit_creation_date             2016-07-28
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'B2 C25.57 Mn Mo6 N2 O27.46, C26 H34 B2 Mn Mo6 N2 O28, 3.79(C14.5 N), 1.33(C3 N O)'
_chemical_formula_sum            'C148 H284 B4 Mn2 Mo12 N10 O56'
_chemical_formula_weight         4404.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mo6 Mn1 O24 C80 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.8863(8)
_cell_length_b                   24.7348(7)
_cell_length_c                   18.1665(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.009(3)
_cell_angle_gamma                90
_cell_volume                     10269.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2643
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      44.0420
_cell_measurement_theta_min      4.7870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.338
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.1476
_exptl_crystal_size_mid          0.0428
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.1447
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26623
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        50.436
_diffrn_reflns_theta_max         50.436
_diffrn_reflns_theta_min         3.021
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    3.00   61.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
  2 omega  -23.00    2.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  100.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       81.8442  125.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   97.00  131.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       81.8442  125.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  5 omega   51.00  158.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       81.8442   77.0000 -120.0000 107

#__ type_ start__ end____ width___ exp.time_
  6 omega   29.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       81.8442  -94.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega   16.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       81.8442  -30.0000  -60.0000 67

#__ type_ start__ end____ width___ exp.time_
  8 omega   16.00  101.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       81.8442  -61.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
  9 omega  -69.00  -34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  150.0000 35

#__ type_ start__ end____ width___ exp.time_
 10 omega  -86.00  -59.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega  -85.00  -35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  120.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0568320000
_diffrn_orient_matrix_UB_12      -0.0301000000
_diffrn_orient_matrix_UB_13      0.0161055000
_diffrn_orient_matrix_UB_21      -0.0121882000
_diffrn_orient_matrix_UB_22      -0.0096815000
_diffrn_orient_matrix_UB_23      -0.0832115000
_diffrn_orient_matrix_UB_31      0.0340975000
_diffrn_orient_matrix_UB_32      -0.0536423000
_diffrn_orient_matrix_UB_33      0.0059941000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5182
_reflns_number_total             10748
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     50.38
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.654
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         10748
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.1975
_refine_ls_R_factor_gt           0.1071
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2975
_refine_ls_wR_factor_ref         0.3789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Mo06-O31
 1.75 with sigma of 0.02
 C16-C019
 1.5 with sigma of 0.02
 C019-C16
 1.5 with sigma of 0.02
 O38-C16
 1.4 with sigma of 0.02
 N4AA-C7AA
 1.4 with sigma of 0.02
 C7-N4AA
 1.4 with sigma of 0.02
 C1-N4AA
 1.3 with sigma of 0.02
 O1-C1
 1.25 with sigma of 0.02
 N5BA-C9
 1.5 with sigma of 0.02
 N5BA-C8
 1.5 with sigma of 0.02
 C32-C29
 1.5 with sigma of 0.02
 C29-C28
 1.5 with sigma of 0.02
 C28-C6
 1.5 with sigma of 0.02
 C32-C1A
 1.5 with sigma of 0.02
 C1A-C5BA
 1.5 with sigma of 0.02
 C5BA-C0BA
 1.5 with sigma of 0.02
 C16-C17
 1.2 with sigma of 0.04
 C16-C17
 1.3 with sigma of 0.04
 C15-C16
 1.3 with sigma of 0.04
 O38-C16
 1.45 with sigma of 0.04
 C1-C7AA
 2.5 with sigma of 0.04
 C7-C1
 2.5 with sigma of 0.04
 C32-C28
 2.5 with sigma of 0.04
 C6-C29
 2.5 with sigma of 0.04
 C0BA-C1A
 2.5 with sigma of 0.04
 C5BA-C32
 2.5 with sigma of 0.04
 C29-C0BA
 2.5 with sigma of 0.04
 C18-C4AA
 1.4 with sigma of 0.04
 C15-C4AA
 1.4 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O24) = Uanis(O22)
Uanis(O017) = Uanis(O31)
Uanis(O38) = Uanis(O20) = Uanis(O34)
Uanis(O26) = Uanis(O39) = Uanis(O40) = Uanis(O28) = Uanis(O36) = Uanis(O38) =
Uanis(O21)
Uanis(O20) = Uanis(O24) = Uanis(O21) = Uanis(O22) = Uanis(O23) = Uanis(O26) =
Uanis(O28) = Uanis(O27) = Uanis(O39) = Uanis(O38) = Uanis(O40) = Uanis(O34) =
Uanis(O36) = Uanis(O30) = Uanis(O31) = Uanis(O32) = Uanis(O33) = Uanis(O017) =
Uanis(O35)
Uiso(C17) = Uiso(C16) = Uiso(C15) = Uiso(C019) = Uiso(C18)
Uiso(C1A) = Uiso(C29)
Uiso(C5BA) = Uiso(C28)
Uiso(C6) = Uiso(C0BA)
4. Others
 Sof(C16)=Sof(O22)=Sof(O25)=Sof(O20)=Sof(O34)=Sof(O28)=Sof(O36)=Sof(O38)=
 Sof(O41)=Sof(O29)=Sof(O31)=Sof(O2)=Sof(C4AA)=1-FVAR(1)
 Sof(O26)=Sof(O35)=Sof(O39)=Sof(O40)=Sof(O24)=Sof(O23)=Sof(O32)=Sof(O27)=
 Sof(O21)=Sof(O30)=Sof(O33)=Sof(O017)=FVAR(1)
 Sof(C5BA)=Sof(C1A)=Sof(C0BA)=1-FVAR(2)
 Sof(C29)=Sof(C28)=Sof(C6)=FVAR(2)
 Fixed Sof: C18(0.75) C15(0.75) C17(0.75) O1(0.33333) N4AA(0.33333) C9BA(0.5)
 O9AA(0.33333) C3(0.33333) N5BA(0.33333) C7AA(0.33333) C8AA(0.5) C1BA(0.5)
 C8(0.33333) C9(0.33333) C1(0.33333) C7(0.33333) C2(0.5) C5(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C5AA(H5AA,H5AB), C2BA(H2BA,H2BB), C0CA(H0CA,H0CB)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C1AA(H1AA), C11(H11), C6AA(H6AA), C10(H10)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B02O B 0.7438(18) 0.5197(17) 0.465(2) 0.118(13) Uiso 1 1 d . . . . .
C19 C 0.8036(12) 0.5414(10) 0.3504(14) 0.081(7) Uiso 1 1 d . . . . .
C20 C 0.7411(13) 0.5478(11) 0.3360(16) 0.091(8) Uiso 1 1 d . . . . .
C21 C 0.7159(14) 0.5670(12) 0.2679(17) 0.105(9) Uiso 1 1 d . . . . .
C25 C 0.7095(13) 0.5375(11) 0.3967(16) 0.093(8) Uiso 1 1 d . . . . .
C22 C 0.6528(14) 0.5732(11) 0.2622(16) 0.099(9) Uiso 1 1 d . . . . .
C23 C 0.6217(13) 0.5600(11) 0.3195(16) 0.095(9) Uiso 1 1 d . . . . .
C18 C 0.8981(15) 0.4712(13) 0.4008(18) 0.080(4) Uiso 0.75 1 d D . . A 1
C15 C 0.8761(15) 0.5083(12) 0.5286(18) 0.080(4) Uiso 0.75 1 d D . . A 1
C17 C 0.9105(15) 0.5695(13) 0.4346(17) 0.080(4) Uiso 0.75 1 d D . . A 1
C26 C 0.7503(16) 0.6157(15) 0.512(2) 0.143(13) Uiso 1 1 d . . . . .
C27 C 0.7359(14) 0.4222(13) 0.4407(18) 0.118(11) Uiso 1 1 d . . . . .
C019 C 0.8769(11) 0.5188(10) 0.4433(13) 0.080(4) Uiso 1 1 d D . . . .
C24 C 0.6451(16) 0.5409(13) 0.3889(19) 0.125(11) Uiso 1 1 d . . . . .
C16 C 0.898(3) 0.5574(18) 0.5021(18) 0.080(4) Uiso 0.268(8) 1 d D . . A 2
N00P N 0.8151(9) 0.5269(8) 0.4196(11) 0.077(6) Uiso 1 1 d . . . . .
O26 O 0.9582(10) 0.4563(9) 0.4248(12) 0.081(2) Uani 0.732(8) 1 d . . . A 1
O35 O 0.9058(10) 0.5547(10) 0.7053(13) 0.081(2) Uani 0.732(8) 1 d . . . A 1
O39 O 0.9724(10) 0.5682(9) 0.4523(12) 0.081(2) Uani 0.732(8) 1 d . . . A 1
O43 O 0.7475(9) 0.4659(9) 0.4916(11) 0.122(7) Uiso 1 1 d . . . . .
O40 O 0.9341(10) 0.4979(9) 0.5633(12) 0.081(2) Uani 0.732(8) 1 d . . . A 1
O24 O 0.9328(11) 0.3396(9) 0.4046(14) 0.081(2) Uani 0.732(8) 1 d . . . A 1
O22 O 1.034(3) 0.322(2) 0.436(3) 0.081(2) Uani 0.268(8) 1 d . . . A 2
O23 O 1.0170(9) 0.3137(8) 0.5058(12) 0.081(2) Uani 0.732(8) 1 d . . . A 1
O32 O 0.9964(10) 0.4784(8) 0.6787(12) 0.081(2) Uani 0.732(8) 1 d . . . A 1
O27 O 0.9287(9) 0.3872(8) 0.5405(12) 0.081(2) Uani 0.732(8) 1 d . . . A 1
O25 O 0.920(3) 0.336(2) 0.464(5) 0.10(2) Uani 0.268(8) 1 d . . . A 2
O21 O 1.0442(9) 0.3931(9) 0.4059(12) 0.081(2) Uani 0.732(8) 1 d . . . A 1
O20 O 0.978(3) 0.406(2) 0.371(3) 0.081(2) Uani 0.268(8) 1 d . . . A 2
O30 O 0.9964(10) 0.3686(9) 0.6743(12) 0.081(2) Uani 0.732(8) 1 d . . . A 1
O34 O 0.920(3) 0.487(2) 0.646(3) 0.081(2) Uani 0.268(8) 1 d . . . A 2
O33 O 0.8913(10) 0.4217(10) 0.6762(12) 0.081(2) Uani 0.732(8) 1 d . . . A 1
O42 O 0.7496(9) 0.5576(9) 0.5258(11) 0.120(7) Uiso 1 1 d . . . . .
O28 O 0.937(3) 0.453(2) 0.504(3) 0.081(2) Uani 0.268(8) 1 d . . . A 2
O017 O 1.0177(9) 0.5820(9) 0.7254(12) 0.081(2) Uani 0.732(8) 1 d . . . A 1
O36 O 1.027(3) 0.480(2) 0.604(3) 0.081(2) Uani 0.268(8) 1 d . . . A 2
O38 O 0.954(2) 0.560(2) 0.537(3) 0.081(2) Uani 0.268(8) 1 d D . . A 2
O41 O 0.915(3) 0.598(2) 0.688(3) 0.067(17) Uani 0.268(8) 1 d . . . A 2
O29 O 0.886(3) 0.377(3) 0.627(5) 0.12(3) Uani 0.268(8) 1 d . . . A 2
O31 O 0.993(2) 0.400(2) 0.714(2) 0.081(2) Uani 0.268(8) 1 d D . . A 2
Mn2 Mn 1.0000 0.5000 0.5000 0.0604(14) Uani 1 2 d S T P . .
Mo04 Mo 0.96932(10) 0.55122(9) 0.66439(12) 0.0808(8) Uani 1 1 d . . . . .
Mo05 Mo 0.98241(10) 0.36724(8) 0.46684(13) 0.0824(8) Uani 1 1 d . . . . .
Mo06 Mo 0.95430(10) 0.41832(9) 0.63161(13) 0.0840(8) Uani 1 1 d D . . . .
B02I B 0.3399(17) 0.6294(14) 0.812(2) 0.100(11) Uiso 1 1 d . . . . .
C5AA C 0.4505(10) 0.5871(9) 0.9058(12) 0.066(6) Uiso 1 1 d . . . . .
H5AA H 0.4588 0.5912 0.8543 0.079 Uiso 1 1 calc R . . . .
H5AB H 0.4370 0.6218 0.9232 0.079 Uiso 1 1 calc R . . . .
C0AA C 0.4010(10) 0.5452(9) 0.9120(12) 0.064(6) Uiso 1 1 d . . . . .
C2BA C 0.3813(9) 0.5367(9) 0.9923(11) 0.058(6) Uiso 1 1 d . . . . .
H2BA H 0.3683 0.5710 1.0113 0.070 Uiso 1 1 calc R . . . .
H2BB H 0.3483 0.5120 0.9910 0.070 Uiso 1 1 calc R . . . .
C12 C 0.1985(12) 0.5467(11) 0.8059(14) 0.091(8) Uiso 1 1 d . . . . .
H12 H 0.1882 0.5150 0.8295 0.110 Uiso 1 1 calc R . . . .
C3AA C 0.2540(11) 0.5652(9) 0.8154(13) 0.068(7) Uiso 1 1 d . . . . .
C9AA C 0.2751(12) 0.6136(11) 0.7905(14) 0.088(8) Uiso 1 1 d . . . . .
C1AA C 0.2317(13) 0.6440(12) 0.7437(15) 0.102(9) Uiso 1 1 d . . . . .
H1AA H 0.2421 0.6770 0.7236 0.122 Uiso 1 1 calc R . . . .
C11 C 0.1551(14) 0.5747(11) 0.7606(15) 0.101(9) Uiso 1 1 d . . . . .
H11 H 0.1172 0.5619 0.7522 0.122 Uiso 1 1 calc R . . . .
C14 C 0.3827(13) 0.5946(11) 0.7039(15) 0.105(9) Uiso 1 1 d . . . . .
H14A H 0.4114 0.6047 0.6698 0.158 Uiso 1 1 calc GR . . . .
H14B H 0.3447 0.5937 0.6787 0.158 Uiso 1 1 calc GR . . . .
H14C H 0.3919 0.5595 0.7238 0.158 Uiso 1 1 calc GR . . . .
C13 C 0.3068(15) 0.6779(14) 0.9257(17) 0.137(12) Uiso 1 1 d . . . . .
H13A H 0.2718 0.6963 0.9082 0.205 Uiso 1 1 calc GR . . . .
H13B H 0.3249 0.6974 0.9664 0.205 Uiso 1 1 calc GR . . . .
H13C H 0.2970 0.6421 0.9414 0.205 Uiso 1 1 calc GR . . . .
C6AA C 0.3020(11) 0.5423(10) 0.8620(13) 0.074(7) Uiso 1 1 d . . . . .
H6AA H 0.2972 0.5103 0.8879 0.089 Uiso 1 1 calc R . . . .
C0CA C 0.4157(10) 0.4898(9) 0.8760(12) 0.066(6) Uiso 1 1 d . . . . .
H0CA H 0.3819 0.4661 0.8771 0.079 Uiso 1 1 calc R . . . .
H0CB H 0.4242 0.4955 0.8248 0.079 Uiso 1 1 calc R . . . .
C10 C 0.1753(14) 0.6240(12) 0.7294(16) 0.110(10) Uiso 1 1 d . . . . .
H10 H 0.1497 0.6435 0.6982 0.132 Uiso 1 1 calc R . . . .
N00L N 0.3500(8) 0.5673(7) 0.8660(9) 0.063(5) Uiso 1 1 d . . . . .
O12 O 0.4250(6) 0.5164(5) 1.0393(7) 0.060(4) Uani 1 1 d . . . . .
O11 O 0.4643(6) 0.4645(5) 0.9134(7) 0.060(4) Uani 1 1 d . . . . .
O3 O 0.4694(6) 0.6174(5) 1.0813(7) 0.062(4) Uani 1 1 d . . . . .
O4 O 0.5325(7) 0.6863(5) 0.9925(8) 0.070(4) Uani 1 1 d . . . . .
O5 O 0.6043(7) 0.5921(5) 0.9919(7) 0.064(4) Uani 1 1 d . . . . .
O7 O 0.6611(7) 0.5449(6) 0.8815(8) 0.072(4) Uani 1 1 d . . . . .
O6 O 0.5041(7) 0.4185(6) 0.7757(8) 0.075(5) Uani 1 1 d . . . . .
O8 O 0.5467(7) 0.5159(5) 0.8304(7) 0.069(4) Uani 1 1 d . . . . .
O9 O 0.6160(7) 0.4215(6) 0.8356(8) 0.077(5) Uani 1 1 d . . . . .
O14 O 0.5839(8) 0.6452(6) 1.1193(8) 0.084(5) Uani 1 1 d . . . . .
O15 O 0.5827(7) 0.6234(5) 0.8426(8) 0.076(5) Uani 1 1 d . . . . .
O17 O 0.3825(8) 0.6342(7) 0.7637(10) 0.102(6) Uiso 1 1 d . . . . .
O19 O 0.3467(8) 0.6745(7) 0.8671(10) 0.101(6) Uiso 1 1 d . . . . .
O1A O 0.5030(7) 0.5731(5) 0.9464(8) 0.065(4) Uani 1 1 d . . . . .
Mn1 Mn 0.5000 0.5000 1.0000 0.0610(15) Uani 1 2 d S T P . .
Mo1 Mo 0.54443(10) 0.62754(7) 1.04201(11) 0.0660(7) Uani 1 1 d . . . . .
Mo3 Mo 0.54533(10) 0.43936(7) 0.84996(11) 0.0667(7) Uani 1 1 d . . . . .
Mo2 Mo 0.59129(10) 0.56533(7) 0.89214(11) 0.0680(7) Uani 1 1 d . . . . .
C43 C 0.5055(10) 0.7039(9) 0.7342(12) 0.068(7) Uiso 1 1 d . . . . .
C44 C 0.5506(13) 0.7935(11) 0.7823(15) 0.095(9) Uiso 1 1 d . . . . .
C49 C 0.3920(12) 0.7617(11) 0.7006(14) 0.091(8) Uiso 1 1 d . . . . .
C50 C 0.4499(11) 0.7904(10) 0.7150(13) 0.076(7) Uiso 1 1 d . . . . .
C47 C 0.4288(13) 0.7771(12) 0.9588(17) 0.109(10) Uiso 1 1 d . . . . .
C41 C 0.5496(14) 0.6506(13) 0.6337(17) 0.117(10) Uiso 1 1 d . . . . .
C52 C 0.2949(15) 0.7669(14) 0.6194(18) 0.133(12) Uiso 1 1 d . . . . .
C48 C 0.4048(16) 0.8297(15) 1.004(2) 0.141(12) Uiso 1 1 d . . . . .
C40 C 0.587(2) 0.6597(19) 0.559(2) 0.190(18) Uiso 1 1 d . . . . .
C45 C 0.4663(10) 0.7444(9) 0.8436(13) 0.075(7) Uiso 1 1 d . . . . .
C42 C 0.5362(15) 0.7101(14) 0.6569(18) 0.128(11) Uiso 1 1 d . . . . .
C46 C 0.4477(13) 0.7969(11) 0.8858(16) 0.098(9) Uiso 1 1 d . . . . .
C51 C 0.3559(14) 0.7960(12) 0.6406(16) 0.110(10) Uiso 1 1 d . . . . .
C39 C 0.5985(16) 0.7671(14) 0.8318(18) 0.126(11) Uiso 1 1 d . . . . .
N00M N 0.4933(9) 0.7582(8) 0.7695(11) 0.085(6) Uiso 1 1 d . . . . .
C32 C 0.6634(11) 0.4782(10) 0.7039(13) 0.092(8) Uiso 1 1 d D . . . .
C36 C 0.7425(12) 0.4594(11) 0.7965(15) 0.090(8) Uiso 1 1 d . . . . .
C35 C 0.7606(16) 0.5264(14) 0.6961(19) 0.130(12) Uiso 1 1 d . . . . .
C37 C 0.8121(19) 0.4372(16) 0.903(2) 0.156(15) Uiso 1 1 d . . . . .
C34 C 0.735(2) 0.3737(18) 0.677(2) 0.173(16) Uiso 1 1 d . . . . .
C31 C 0.7399(18) 0.5777(17) 0.744(2) 0.158(14) Uiso 1 1 d . . . . .
C5BA C 0.5705(13) 0.5049(15) 0.633(2) 0.074(11) Uiso 0.56(3) 1 d D . . B 2
C38 C 0.8077(15) 0.4554(13) 0.8244(19) 0.123(11) Uiso 1 1 d . . . . .
C33 C 0.7541(16) 0.4303(15) 0.6645(19) 0.132(12) Uiso 1 1 d . . . . .
C29 C 0.6446(15) 0.482(3) 0.6227(17) 0.086(12) Uiso 0.44(3) 1 d D . . B 1
N014 N 0.7314(11) 0.4745(10) 0.7145(13) 0.110(8) Uiso 1 1 d . . . . .
O1 O 0.2555(15) 0.4218(13) 0.9106(18) 0.038(9) Uiso 0.3333 1 d D . . . .
N4AA N 0.277(2) 0.3471(18) 0.963(2) 0.079(17) Uiso 0.3333 1 d D . . . .
C9BA C 0.766(3) 0.322(3) 0.627(4) 0.13(2) Uiso 0.5 1 d . . . . .
C28 C 0.5799(15) 0.469(2) 0.614(2) 0.074(11) Uiso 0.44(3) 1 d D . . B 1
O9AA O 1.113(3) 0.433(2) 0.795(3) 0.110(19) Uiso 0.3333 1 d . . . . .
C3 C 1.070(4) 0.429(3) 0.826(4) 0.08(2) Uiso 0.3333 1 d . . . . .
N5BA N 1.038(3) 0.462(3) 0.856(4) 0.09(2) Uiso 0.3333 1 d D . . . .
C7AA C 0.306(3) 0.310(2) 1.012(3) 0.08(2) Uiso 0.3333 1 d D . . . .
C8AA C 0.775(4) 0.444(3) 0.950(4) 0.14(3) Uiso 0.5 1 d . . . . .
C1BA C 0.653(3) 0.794(3) 0.829(4) 0.13(2) Uiso 0.5 1 d . . . . .
C8 C 0.972(3) 0.461(3) 0.855(5) 0.10(3) Uiso 0.3333 1 d D . . . .
C9 C 1.061(4) 0.510(3) 0.897(5) 0.12(3) Uiso 0.3333 1 d D . . . .
C1 C 0.277(3) 0.3999(17) 0.966(2) 0.063(18) Uiso 0.3333 1 d D . . . .
C7 C 0.277(4) 0.315(2) 0.899(3) 0.09(3) Uiso 0.3333 1 d D . . . .
C2 C 0.768(3) 0.629(2) 0.728(3) 0.101(18) Uiso 0.5 1 d . . . . .
C5 C 0.749(3) 0.673(3) 0.770(4) 0.12(2) Uiso 0.5 1 d . . . . .
O2 O 1.000(3) 0.620(2) 0.434(3) 0.087(19) Uiso 0.268(8) 1 d . . . A 2
C4AA C 0.877(5) 0.467(3) 0.473(3) 0.11(4) Uiso 0.268(8) 1 d D . . A 2
C6 C 0.546(3) 0.502(3) 0.556(4) 0.15(2) Uiso 0.44(3) 1 d D . . B 1
C1A C 0.6370(14) 0.5065(17) 0.6361(19) 0.086(12) Uiso 0.56(3) 1 d D . . B 2
C0BA C 0.5460(19) 0.451(2) 0.606(4) 0.15(2) Uiso 0.56(3) 1 d D . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B02O C25 1.49(4) . ?
B02O N00P 1.87(4) . ?
B02O O43 1.42(4) . ?
B02O O42 1.45(4) . ?
C19 C20 1.45(3) . ?
C19 N00P 1.32(3) . ?
C20 C21 1.42(4) . ?
C20 C25 1.37(3) . ?
C21 C22 1.45(4) . ?
C25 C24 1.48(4) . ?
C22 C23 1.33(3) . ?
C23 C24 1.42(4) . ?
C18 C019 1.50(4) . ?
C18 O26 1.47(4) . ?
C15 C019 1.57(4) . ?
C15 O40 1.46(4) . ?
C17 C019 1.48(4) . ?
C17 O39 1.44(4) . ?
C26 O42 1.46(4) . ?
C27 O43 1.44(3) . ?
C019 C16 1.492(14) . ?
C019 N00P 1.47(3) . ?
C019 C4AA 1.39(8) . ?
C16 O38 1.410(18) . ?
O26 Mn2 1.95(2) . ?
O26 Mo04 2.39(2) 3_766 ?
O26 Mo05 2.39(2) . ?
O35 Mo04 1.67(2) . ?
O39 Mn2 1.98(2) . ?
O39 Mo05 2.37(2) 3_766 ?
O39 Mo06 2.35(2) 3_766 ?
O40 Mn2 1.94(2) . ?
O40 Mo04 2.37(2) . ?
O40 Mo06 2.36(2) . ?
O24 Mo05 1.70(2) . ?
O22 Mo05 1.74(6) . ?
O23 Mo05 1.68(2) . ?
O32 Mo04 1.92(2) . ?
O32 Mo06 1.95(2) . ?
O27 Mo05 1.93(2) . ?
O27 Mo06 1.89(2) . ?
O25 Mo05 1.62(6) . ?
O21 Mo04 1.89(2) 3_766 ?
O21 Mo05 1.95(2) . ?
O20 Mo04 1.76(6) 3_766 ?
O20 Mo05 1.98(6) . ?
O30 Mo06 1.72(2) . ?
O34 Mo04 1.97(6) . ?
O34 Mo06 1.89(6) . ?
O33 Mo06 1.69(2) . ?
O28 Mn2 1.86(6) . ?
O28 Mo05 2.47(6) . ?
O28 Mo06 2.48(6) . ?
O28 C4AA 1.49(12) . ?
O017 Mo04 1.71(2) . ?
O36 Mn2 2.03(6) . ?
O36 Mo04 2.49(6) . ?
O36 Mo06 2.34(6) . ?
O38 Mn2 1.95(6) . ?
O38 Mo04 2.33(6) . ?
O38 Mo05 2.32(6) 3_766 ?
O41 Mo04 1.77(5) . ?
O29 Mo06 1.88(7) . ?
O31 Mo06 1.763(19) . ?
Mn2 O26 1.95(2) 3_766 ?
Mn2 O39 1.98(2) 3_766 ?
Mn2 O40 1.94(2) 3_766 ?
Mn2 O28 1.86(6) 3_766 ?
Mn2 O36 2.03(6) 3_766 ?
Mn2 O38 1.95(6) 3_766 ?
Mo04 O26 2.39(2) 3_766 ?
Mo04 O21 1.89(2) 3_766 ?
Mo04 O20 1.76(6) 3_766 ?
Mo05 O39 2.37(2) 3_766 ?
Mo05 O38 2.32(6) 3_766 ?
Mo05 O2 1.86(6) 3_766 ?
Mo06 O39 2.35(2) 3_766 ?
Mo06 O2 1.87(6) 3_766 ?
B02I C9AA 1.56(4) . ?
B02I N00L 1.83(4) . ?
B02I O17 1.34(4) . ?
B02I O19 1.51(4) . ?
C5AA H5AA 0.9700 . ?
C5AA H5AB 0.9700 . ?
C5AA C0AA 1.54(3) . ?
C5AA O1A 1.42(2) . ?
C0AA C2BA 1.56(3) . ?
C0AA C0CA 1.56(3) . ?
C0AA N00L 1.50(3) . ?
C2BA H2BA 0.9700 . ?
C2BA H2BB 0.9700 . ?
C2BA O12 1.37(2) . ?
C12 H12 0.9300 . ?
C12 C3AA 1.35(3) . ?
C12 C11 1.44(4) . ?
C3AA C9AA 1.38(3) . ?
C3AA C6AA 1.47(3) . ?
C9AA C1AA 1.48(3) . ?
C1AA H1AA 0.9300 . ?
C1AA C10 1.39(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.43(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 O17 1.46(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 O19 1.44(3) . ?
C6AA H6AA 0.9300 . ?
C6AA N00L 1.26(3) . ?
C0CA H0CA 0.9700 . ?
C0CA H0CB 0.9700 . ?
C0CA O11 1.42(2) . ?
C10 H10 0.9300 . ?
O12 Mn1 1.936(14) . ?
O12 Mo3 2.360(13) 3_667 ?
O12 Mo2 2.413(13) 3_667 ?
O11 Mn1 1.943(14) . ?
O11 Mo1 2.429(12) 3_667 ?
O11 Mo3 2.319(14) . ?
O3 Mo1 1.909(15) . ?
O3 Mo3 1.921(13) 3_667 ?
O4 Mo1 1.724(13) . ?
O5 Mo1 1.899(14) . ?
O5 Mo2 1.937(13) . ?
O7 Mo2 1.696(15) . ?
O6 Mo3 1.686(15) . ?
O8 Mo3 1.928(13) . ?
O8 Mo2 1.917(14) . ?
O9 Mo3 1.711(16) . ?
O14 Mo1 1.686(16) . ?
O15 Mo2 1.701(13) . ?
O1A Mn1 2.057(12) . ?
O1A Mo1 2.357(13) . ?
O1A Mo2 2.302(16) . ?
Mn1 O12 1.936(14) 3_667 ?
Mn1 O11 1.943(14) 3_667 ?
Mn1 O1A 2.057(12) 3_667 ?
Mo1 O11 2.429(12) 3_667 ?
Mo3 O12 2.360(13) 3_667 ?
Mo3 O3 1.921(13) 3_667 ?
Mo2 O12 2.413(13) 3_667 ?
C43 C42 1.61(4) . ?
C43 N00M 1.52(3) . ?
C44 C39 1.53(4) . ?
C44 N00M 1.58(3) . ?
C49 C50 1.51(3) . ?
C49 C51 1.58(4) . ?
C50 N00M 1.58(3) . ?
C47 C48 1.65(4) . ?
C47 C46 1.50(4) . ?
C41 C40 1.65(5) . ?
C41 C42 1.56(4) . ?
C52 C51 1.60(4) . ?
C45 C46 1.58(3) . ?
C45 N00M 1.55(3) . ?
C39 C1BA 1.41(7) . ?
C32 C29 1.518(19) . ?
C32 N014 1.56(3) . ?
C32 C1A 1.515(19) . ?
C36 C38 1.55(4) . ?
C36 N014 1.54(3) . ?
C35 C31 1.62(5) . ?
C35 N014 1.49(4) . ?
C37 C38 1.50(4) . ?
C37 C8AA 1.25(8) . ?
C34 C33 1.49(5) . ?
C34 C9BA 1.74(7) . ?
C31 C2 1.46(6) . ?
C5BA C1A 1.521(19) . ?
C5BA C0BA 1.51(2) . ?
C33 N014 1.53(4) . ?
C29 C28 1.516(19) . ?
O1 C1 1.229(19) . ?
N4AA C7AA 1.410(19) . ?
N4AA C1 1.308(19) . ?
N4AA C7 1.41(2) . ?
C28 C6 1.50(2) . ?
O9AA C3 1.16(8) . ?
C3 N5BA 1.23(8) . ?
N5BA C8 1.50(2) . ?
N5BA C9 1.50(2) . ?
C2 C5 1.41(8) . ?
O2 Mo05 1.86(6) 3_766 ?
O2 Mo06 1.87(6) 3_766 ?

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
C25 B02O N00P 93(3) . . ?
O43 B02O C25 125(3) . . ?
O43 B02O N00P 102(3) . . ?
O43 B02O O42 110(3) . . ?
O42 B02O C25 118(3) . . ?
O42 B02O N00P 103(3) . . ?
N00P C19 C20 110(2) . . ?
C21 C20 C19 123(3) . . ?
C25 C20 C19 113(3) . . ?
C25 C20 C21 124(3) . . ?
C20 C21 C22 117(3) . . ?
C20 C25 B02O 116(3) . . ?
C20 C25 C24 119(3) . . ?
C24 C25 B02O 125(3) . . ?
C23 C22 C21 119(3) . . ?
C22 C23 C24 126(3) . . ?
O26 C18 C019 111(3) . . ?
O40 C15 C019 113(2) . . ?
O39 C17 C019 118(3) . . ?
C18 C019 C15 113(2) . . ?
C17 C019 C18 115(2) . . ?
C17 C019 C15 106.1(18) . . ?
N00P C019 C18 107(2) . . ?
N00P C019 C15 105(2) . . ?
N00P C019 C17 111(2) . . ?
N00P C019 C16 113(3) . . ?
C4AA C019 C16 109(4) . . ?
C4AA C019 N00P 103(5) . . ?
C23 C24 C25 115(3) . . ?
O38 C16 C019 127(5) . . ?
C19 N00P B02O 108(2) . . ?
C19 N00P C019 117(2) . . ?
C019 N00P B02O 135(2) . . ?
C18 O26 Mn2 119.1(19) . . ?
C18 O26 Mo04 119.5(18) . 3_766 ?
C18 O26 Mo05 121.6(18) . . ?
Mn2 O26 Mo04 100.7(9) . 3_766 ?
Mn2 O26 Mo05 100.9(9) . . ?
Mo04 O26 Mo05 89.3(7) 3_766 . ?
C17 O39 Mn2 113.9(18) . . ?
C17 O39 Mo05 121.1(18) . 3_766 ?
C17 O39 Mo06 125.5(18) . 3_766 ?
Mn2 O39 Mo05 100.6(9) . 3_766 ?
Mn2 O39 Mo06 100.5(9) . 3_766 ?
Mo06 O39 Mo05 90.2(8) 3_766 3_766 ?
B02O O43 C27 119(3) . . ?
C15 O40 Mn2 117.1(18) . . ?
C15 O40 Mo04 120.0(18) . . ?
C15 O40 Mo06 121.4(17) . . ?
Mn2 O40 Mo04 101.6(9) . . ?
Mn2 O40 Mo06 101.4(9) . . ?
Mo06 O40 Mo04 90.4(8) . . ?
Mo04 O32 Mo06 120.6(11) . . ?
Mo06 O27 Mo05 122.2(11) . . ?
Mo04 O21 Mo05 121.7(11) 3_766 . ?
Mo04 O20 Mo05 127(3) 3_766 . ?
Mo06 O34 Mo04 121(3) . . ?
B02O O42 C26 120(3) . . ?
Mn2 O28 Mo05 101(3) . . ?
Mn2 O28 Mo06 100(3) . . ?
Mo05 O28 Mo06 84.8(19) . . ?
C4AA O28 Mn2 122(5) . . ?
C4AA O28 Mo05 119(4) . . ?
C4AA O28 Mo06 123(4) . . ?
Mn2 O36 Mo04 95(2) . . ?
Mn2 O36 Mo06 100(2) . . ?
Mo06 O36 Mo04 88(2) . . ?
C16 O38 Mn2 108(4) . . ?
C16 O38 Mo04 122(4) . . ?
C16 O38 Mo05 125(4) . 3_766 ?
Mn2 O38 Mo04 103(2) . . ?
Mn2 O38 Mo05 103(2) . 3_766 ?
Mo05 O38 Mo04 92(2) 3_766 . ?
O26 Mn2 O26 180.0(12) 3_766 . ?
O26 Mn2 O39 91.8(9) 3_766 3_766 ?
O26 Mn2 O39 91.8(9) . . ?
O26 Mn2 O39 88.2(9) . 3_766 ?
O26 Mn2 O39 88.2(9) 3_766 . ?
O39 Mn2 O39 180.0 . 3_766 ?
O40 Mn2 O26 91.9(9) . . ?
O40 Mn2 O26 88.1(9) 3_766 . ?
O40 Mn2 O26 91.9(9) 3_766 3_766 ?
O40 Mn2 O26 88.1(9) . 3_766 ?
O40 Mn2 O39 87.6(9) . 3_766 ?
O40 Mn2 O39 92.4(9) 3_766 3_766 ?
O40 Mn2 O39 92.4(9) . . ?
O40 Mn2 O39 87.6(9) 3_766 . ?
O40 Mn2 O40 180.0 3_766 . ?
O28 Mn2 O28 180.0 3_766 . ?
O28 Mn2 O36 91(3) . . ?
O28 Mn2 O36 89(3) 3_766 . ?
O28 Mn2 O36 89(3) . 3_766 ?
O28 Mn2 O36 91(3) 3_766 3_766 ?
O28 Mn2 O38 88(2) . 3_766 ?
O28 Mn2 O38 92(2) 3_766 3_766 ?
O28 Mn2 O38 88(2) 3_766 . ?
O28 Mn2 O38 92(2) . . ?
O36 Mn2 O36 180.0 3_766 . ?
O38 Mn2 O36 90(2) . . ?
O38 Mn2 O36 90(2) . 3_766 ?
O38 Mn2 O36 90(2) 3_766 3_766 ?
O38 Mn2 O36 90(2) 3_766 . ?
O38 Mn2 O38 180(2) . 3_766 ?
O35 Mo04 O26 163.5(9) . 3_766 ?
O35 Mo04 O40 96.0(9) . . ?
O35 Mo04 O32 105.7(11) . . ?
O35 Mo04 O21 98.5(11) . 3_766 ?
O35 Mo04 O017 103.9(11) . . ?
O40 Mo04 O26 69.5(8) . 3_766 ?
O32 Mo04 O26 77.7(8) . 3_766 ?
O32 Mo04 O40 71.1(8) . . ?
O21 Mo04 O26 72.2(8) 3_766 3_766 ?
O21 Mo04 O40 81.1(8) 3_766 . ?
O21 Mo04 O32 144.6(9) 3_766 . ?
O20 Mo04 O34 146(3) 3_766 . ?
O20 Mo04 O36 83(2) 3_766 . ?
O20 Mo04 O38 70(2) 3_766 . ?
O20 Mo04 O41 101(3) 3_766 . ?
O34 Mo04 O36 71(2) . . ?
O34 Mo04 O38 81(2) . . ?
O017 Mo04 O26 91.5(9) . 3_766 ?
O017 Mo04 O40 159.4(9) . . ?
O017 Mo04 O32 97.8(10) . . ?
O017 Mo04 O21 101.0(10) . 3_766 ?
O38 Mo04 O36 72(2) . . ?
O41 Mo04 O34 100(3) . . ?
O41 Mo04 O36 165(2) . . ?
O41 Mo04 O38 96(2) . . ?
O39 Mo05 O26 70.3(7) 3_766 . ?
O24 Mo05 O26 91.3(9) . . ?
O24 Mo05 O39 159.4(10) . 3_766 ?
O24 Mo05 O27 97.9(11) . . ?
O24 Mo05 O21 103.4(11) . . ?
O22 Mo05 O20 92(3) . . ?
O22 Mo05 O28 161(2) . . ?
O22 Mo05 O38 94(2) . 3_766 ?
O22 Mo05 O2 108(3) . 3_766 ?
O23 Mo05 O26 163.4(9) . . ?
O23 Mo05 O39 95.1(9) . 3_766 ?
O23 Mo05 O24 104.2(11) . . ?
O23 Mo05 O27 102.3(10) . . ?
O23 Mo05 O21 99.1(10) . . ?
O27 Mo05 O26 80.8(8) . . ?
O27 Mo05 O39 70.7(8) . 3_766 ?
O27 Mo05 O21 144.9(9) . . ?
O25 Mo05 O22 106(3) . . ?
O25 Mo05 O20 101(3) . . ?
O25 Mo05 O28 92(2) . . ?
O25 Mo05 O38 157(2) . 3_766 ?
O25 Mo05 O2 105(4) . 3_766 ?
O21 Mo05 O26 71.2(8) . . ?
O21 Mo05 O39 80.0(8) . 3_766 ?
O20 Mo05 O28 80(2) . . ?
O20 Mo05 O38 67(2) . 3_766 ?
O38 Mo05 O28 67(2) 3_766 . ?
O2 Mo05 O20 140(2) 3_766 . ?
O2 Mo05 O28 70(2) 3_766 . ?
O2 Mo05 O38 78(2) 3_766 3_766 ?
O39 Mo06 O40 70.5(8) 3_766 . ?
O32 Mo06 O39 79.8(8) . 3_766 ?
O32 Mo06 O40 70.9(8) . . ?
O27 Mo06 O39 71.8(9) . 3_766 ?
O27 Mo06 O40 80.5(8) . . ?
O27 Mo06 O32 145.0(9) . . ?
O30 Mo06 O39 89.6(9) . 3_766 ?
O30 Mo06 O40 157.3(9) . . ?
O30 Mo06 O32 95.5(10) . . ?
O30 Mo06 O27 104.1(10) . . ?
O34 Mo06 O28 77(2) . . ?
O34 Mo06 O36 76(2) . . ?
O33 Mo06 O39 163.5(9) . 3_766 ?
O33 Mo06 O40 93.6(9) . . ?
O33 Mo06 O32 99.6(10) . . ?
O33 Mo06 O27 101.9(10) . . ?
O33 Mo06 O30 106.9(11) . . ?
O36 Mo06 O28 70(2) . . ?
O29 Mo06 O34 98(3) . . ?
O29 Mo06 O28 93(3) . . ?
O29 Mo06 O36 163(3) . . ?
O31 Mo06 O34 108(3) . . ?
O31 Mo06 O28 159(2) . . ?
O31 Mo06 O36 91(2) . . ?
O31 Mo06 O29 106(3) . . ?
O31 Mo06 O2 98(3) . 3_766 ?
O2 Mo06 O34 142(3) 3_766 . ?
O2 Mo06 O28 70(2) 3_766 . ?
O2 Mo06 O36 77(2) 3_766 . ?
O2 Mo06 O29 100(3) 3_766 . ?
C9AA B02I N00L 91(2) . . ?
O17 B02I C9AA 125(3) . . ?
O17 B02I N00L 110(2) . . ?
O17 B02I O19 108(3) . . ?
O19 B02I C9AA 114(3) . . ?
O19 B02I N00L 105(2) . . ?
H5AA C5AA H5AB 107.7 . . ?
C0AA C5AA H5AA 108.8 . . ?
C0AA C5AA H5AB 108.8 . . ?
O1A C5AA H5AA 108.8 . . ?
O1A C5AA H5AB 108.8 . . ?
O1A C5AA C0AA 113.7(17) . . ?
C5AA C0AA C2BA 114.0(18) . . ?
C5AA C0AA C0CA 112.6(19) . . ?
C0CA C0AA C2BA 110.6(18) . . ?
N00L C0AA C5AA 105.4(17) . . ?
N00L C0AA C2BA 108.3(18) . . ?
N00L C0AA C0CA 105.3(17) . . ?
C0AA C2BA H2BA 109.0 . . ?
C0AA C2BA H2BB 109.0 . . ?
H2BA C2BA H2BB 107.8 . . ?
O12 C2BA C0AA 113.1(18) . . ?
O12 C2BA H2BA 109.0 . . ?
O12 C2BA H2BB 109.0 . . ?
C3AA C12 H12 119.1 . . ?
C3AA C12 C11 122(3) . . ?
C11 C12 H12 119.1 . . ?
C12 C3AA C9AA 127(3) . . ?
C12 C3AA C6AA 128(2) . . ?
C9AA C3AA C6AA 105(2) . . ?
C3AA C9AA B02I 119(3) . . ?
C3AA C9AA C1AA 113(2) . . ?
C1AA C9AA B02I 128(3) . . ?
C9AA C1AA H1AA 119.5 . . ?
C10 C1AA C9AA 121(3) . . ?
C10 C1AA H1AA 119.5 . . ?
C12 C11 H11 122.9 . . ?
C10 C11 C12 114(3) . . ?
C10 C11 H11 122.9 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O17 C14 H14A 109.5 . . ?
O17 C14 H14B 109.5 . . ?
O17 C14 H14C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O19 C13 H13A 109.5 . . ?
O19 C13 H13B 109.5 . . ?
O19 C13 H13C 109.5 . . ?
C3AA C6AA H6AA 121.0 . . ?
N00L C6AA C3AA 118(2) . . ?
N00L C6AA H6AA 121.0 . . ?
C0AA C0CA H0CA 109.3 . . ?
C0AA C0CA H0CB 109.3 . . ?
H0CA C0CA H0CB 108.0 . . ?
O11 C0CA C0AA 111.4(17) . . ?
O11 C0CA H0CA 109.3 . . ?
O11 C0CA H0CB 109.3 . . ?
C1AA C10 C11 123(3) . . ?
C1AA C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C0AA N00L B02I 132.6(19) . . ?
C6AA N00L B02I 107(2) . . ?
C6AA N00L C0AA 120.2(19) . . ?
C2BA O12 Mn1 118.5(12) . . ?
C2BA O12 Mo3 121.8(12) . 3_667 ?
C2BA O12 Mo2 120.0(12) . 3_667 ?
Mn1 O12 Mo3 101.0(6) . 3_667 ?
Mn1 O12 Mo2 100.3(5) . 3_667 ?
Mo3 O12 Mo2 89.6(4) 3_667 3_667 ?
C0CA O11 Mn1 118.4(12) . . ?
C0CA O11 Mo1 119.7(12) . 3_667 ?
C0CA O11 Mo3 120.5(12) . . ?
Mn1 O11 Mo1 101.1(5) . 3_667 ?
Mn1 O11 Mo3 102.2(6) . . ?
Mo3 O11 Mo1 89.8(4) . 3_667 ?
Mo1 O3 Mo3 122.1(7) . 3_667 ?
Mo1 O5 Mo2 121.8(8) . . ?
Mo2 O8 Mo3 122.1(7) . . ?
B02I O17 C14 117(2) . . ?
C13 O19 B02I 119(2) . . ?
C5AA O1A Mn1 114.3(12) . . ?
C5AA O1A Mo1 122.7(12) . . ?
C5AA O1A Mo2 122.5(13) . . ?
Mn1 O1A Mo1 100.1(6) . . ?
Mn1 O1A Mo2 100.4(6) . . ?
Mo2 O1A Mo1 92.0(5) . . ?
O12 Mn1 O12 180.0 3_667 . ?
O12 Mn1 O11 92.9(6) 3_667 3_667 ?
O12 Mn1 O11 87.1(6) . 3_667 ?
O12 Mn1 O11 87.1(6) 3_667 . ?
O12 Mn1 O11 92.9(6) . . ?
O12 Mn1 O1A 92.5(6) . . ?
O12 Mn1 O1A 87.5(6) 3_667 . ?
O12 Mn1 O1A 87.5(6) . 3_667 ?
O12 Mn1 O1A 92.5(6) 3_667 3_667 ?
O11 Mn1 O11 180.0 . 3_667 ?
O11 Mn1 O1A 92.1(5) 3_667 3_667 ?
O11 Mn1 O1A 87.9(5) 3_667 . ?
O11 Mn1 O1A 92.1(5) . . ?
O11 Mn1 O1A 87.9(5) . 3_667 ?
O1A Mn1 O1A 180.0 . 3_667 ?
O3 Mo1 O11 70.1(5) . 3_667 ?
O3 Mo1 O1A 82.3(6) . . ?
O4 Mo1 O11 162.0(6) . 3_667 ?
O4 Mo1 O3 100.7(6) . . ?
O4 Mo1 O5 103.8(6) . . ?
O4 Mo1 O1A 92.9(6) . . ?
O5 Mo1 O11 78.5(5) . 3_667 ?
O5 Mo1 O3 143.5(6) . . ?
O5 Mo1 O1A 69.8(6) . . ?
O14 Mo1 O11 90.8(6) . 3_667 ?
O14 Mo1 O3 100.1(7) . . ?
O14 Mo1 O4 106.3(7) . . ?
O14 Mo1 O5 98.7(7) . . ?
O14 Mo1 O1A 159.8(6) . . ?
O1A Mo1 O11 70.9(5) . 3_667 ?
O11 Mo3 O12 69.7(5) . 3_667 ?
O3 Mo3 O12 80.6(5) 3_667 3_667 ?
O3 Mo3 O11 72.6(5) 3_667 . ?
O3 Mo3 O8 147.5(6) 3_667 . ?
O6 Mo3 O12 161.5(6) . 3_667 ?
O6 Mo3 O11 93.0(6) . . ?
O6 Mo3 O3 100.7(6) . 3_667 ?
O6 Mo3 O8 99.6(6) . . ?
O6 Mo3 O9 107.0(8) . . ?
O8 Mo3 O12 72.2(5) . 3_667 ?
O8 Mo3 O11 81.3(6) . . ?
O9 Mo3 O12 91.0(6) . 3_667 ?
O9 Mo3 O11 158.8(6) . . ?
O9 Mo3 O3 96.4(6) . 3_667 ?
O9 Mo3 O8 101.6(7) . . ?
O5 Mo2 O12 79.8(5) . 3_667 ?
O5 Mo2 O1A 70.5(6) . . ?
O7 Mo2 O12 88.9(6) . 3_667 ?
O7 Mo2 O5 96.3(7) . . ?
O7 Mo2 O8 102.6(7) . . ?
O7 Mo2 O15 106.0(8) . . ?
O7 Mo2 O1A 157.9(6) . . ?
O8 Mo2 O12 71.1(5) . 3_667 ?
O8 Mo2 O5 144.7(6) . . ?
O8 Mo2 O1A 81.4(6) . . ?
O15 Mo2 O12 164.5(7) . 3_667 ?
O15 Mo2 O5 102.4(6) . . ?
O15 Mo2 O8 100.7(7) . . ?
O15 Mo2 O1A 94.4(6) . . ?
O1A Mo2 O12 71.7(5) . 3_667 ?
N00M C43 C42 112(2) . . ?
C39 C44 N00M 114(2) . . ?
C50 C49 C51 107(2) . . ?
C49 C50 N00M 113(2) . . ?
C46 C47 C48 108(2) . . ?
C42 C41 C40 102(3) . . ?
N00M C45 C46 112(2) . . ?
C41 C42 C43 104(2) . . ?
C47 C46 C45 105(2) . . ?
C49 C51 C52 110(2) . . ?
C1BA C39 C44 112(4) . . ?
C43 N00M C44 112.4(19) . . ?
C43 N00M C50 107.8(17) . . ?
C43 N00M C45 105.3(17) . . ?
C50 N00M C44 107.6(19) . . ?
C45 N00M C44 111.0(18) . . ?
C45 N00M C50 112.9(18) . . ?
C29 C32 N014 111(2) . . ?
C1A C32 N014 119(2) . . ?
N014 C36 C38 116(2) . . ?
N014 C35 C31 114(3) . . ?
C8AA C37 C38 126(5) . . ?
C33 C34 C9BA 118(4) . . ?
C2 C31 C35 116(4) . . ?
C0BA C5BA C1A 113(3) . . ?
C37 C38 C36 110(3) . . ?
C34 C33 N014 118(3) . . ?
C28 C29 C32 109(2) . . ?
C36 N014 C32 104(2) . . ?
C35 N014 C32 112(2) . . ?
C35 N014 C36 112(2) . . ?
C35 N014 C33 108(3) . . ?
C33 N014 C32 110(2) . . ?
C33 N014 C36 111(2) . . ?
C1 N4AA C7AA 128(3) . . ?
C1 N4AA C7 127(4) . . ?
C7 N4AA C7AA 98(5) . . ?
C6 C28 C29 115(3) . . ?
O9AA C3 N5BA 135(8) . . ?
C3 N5BA C8 127(7) . . ?
C3 N5BA C9 123(7) . . ?
C9 N5BA C8 111(7) . . ?
O1 C1 N4AA 114(4) . . ?
C5 C2 C31 115(5) . . ?
Mo05 O2 Mo06 127(3) 3_766 3_766 ?
C019 C4AA O28 111(6) . . ?
C32 C1A C5BA 112(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B02O C25 C24 C23 179(3) . . . . ?
C19 C20 C21 C22 -178(3) . . . . ?
C19 C20 C25 B02O -2(4) . . . . ?
C19 C20 C25 C24 -178(2) . . . . ?
C20 C19 N00P B02O 2(3) . . . . ?
C20 C19 N00P C019 -180(2) . . . . ?
C20 C21 C22 C23 -1(4) . . . . ?
C20 C25 C24 C23 -6(4) . . . . ?
C21 C20 C25 B02O -177(3) . . . . ?
C21 C20 C25 C24 7(4) . . . . ?
C21 C22 C23 C24 2(5) . . . . ?
C25 B02O N00P C19 -3(3) . . . . ?
C25 B02O N00P C019 179(2) . . . . ?
C25 B02O O43 C27 23(5) . . . . ?
C25 B02O O42 C26 -31(5) . . . . ?
C25 C20 C21 C22 -3(4) . . . . ?
C22 C23 C24 C25 2(5) . . . . ?
C18 C019 N00P B02O 113(3) . . . . ?
C18 C019 N00P C19 -66(3) . . . . ?
C15 C019 N00P B02O -8(3) . . . . ?
C15 C019 N00P C19 174(2) . . . . ?
C17 C019 N00P B02O -122(3) . . . . ?
C17 C019 N00P C19 60(3) . . . . ?
C019 C18 O26 Mn2 -3(3) . . . . ?
C019 C18 O26 Mo04 -127(2) . . . 3_766 ?
C019 C18 O26 Mo05 124(2) . . . . ?
C019 C15 O40 Mn2 1(3) . . . . ?
C019 C15 O40 Mo04 125(2) . . . . ?
C019 C15 O40 Mo06 -124.0(19) . . . . ?
C019 C17 O39 Mn2 -9(3) . . . . ?
C019 C17 O39 Mo05 -129(2) . . . 3_766 ?
C019 C17 O39 Mo06 115(2) . . . 3_766 ?
C019 C16 O38 Mn2 -4(6) . . . . ?
C019 C16 O38 Mo04 -122(4) . . . . ?
C019 C16 O38 Mo05 118(4) . . . 3_766 ?
C16 C019 N00P B02O -65(4) . . . . ?
C16 C019 N00P C19 117(3) . . . . ?
C16 C019 C4AA O28 -56(5) . . . . ?
N00P B02O C25 C20 3(3) . . . . ?
N00P B02O C25 C24 178(3) . . . . ?
N00P B02O O43 C27 -78(3) . . . . ?
N00P B02O O42 C26 69(3) . . . . ?
N00P C19 C20 C21 175(2) . . . . ?
N00P C19 C20 C25 0(3) . . . . ?
N00P C019 C16 O38 179(4) . . . . ?
N00P C019 C4AA O28 -177(3) . . . . ?
O26 C18 C019 C15 -60(3) . . . . ?
O26 C18 C019 C17 62(3) . . . . ?
O26 C18 C019 N00P -175(2) . . . . ?
O39 C17 C019 C18 -56(3) . . . . ?
O39 C17 C019 C15 70(3) . . . . ?
O39 C17 C019 N00P -177(2) . . . . ?
O43 B02O C25 C20 -104(4) . . . . ?
O43 B02O C25 C24 72(5) . . . . ?
O43 B02O N00P C19 124(3) . . . . ?
O43 B02O N00P C019 -54(4) . . . . ?
O43 B02O O42 C26 177(3) . . . . ?
O40 C15 C019 C18 63(3) . . . . ?
O40 C15 C019 C17 -64(3) . . . . ?
O40 C15 C019 N00P 179(2) . . . . ?
O42 B02O C25 C20 109(4) . . . . ?
O42 B02O C25 C24 -76(4) . . . . ?
O42 B02O N00P C19 -122(3) . . . . ?
O42 B02O N00P C019 60(4) . . . . ?
O42 B02O O43 C27 173(3) . . . . ?
Mn2 O28 C4AA C019 -2(6) . . . . ?
Mo04 O34 Mo06 O28 -94(3) . . . . ?
Mo04 O34 Mo06 O36 -22(3) . . . . ?
Mo04 O34 Mo06 O29 175(4) . . . . ?
Mo04 O34 Mo06 O31 64(4) . . . . ?
Mo04 O34 Mo06 O2 -66(5) . . . 3_766 ?
Mo05 O27 Mo06 O39 21.0(11) . . . 3_766 ?
Mo05 O27 Mo06 O40 93.5(13) . . . . ?
Mo05 O27 Mo06 O32 58(2) . . . . ?
Mo05 O27 Mo06 O30 -63.8(15) . . . . ?
Mo05 O27 Mo06 O33 -174.8(13) . . . . ?
Mo05 O28 Mn2 O36 94(2) . . . 3_766 ?
Mo05 O28 Mn2 O36 -86(2) . . . . ?
Mo05 O28 Mn2 O38 4(2) . . . 3_766 ?
Mo05 O28 Mn2 O38 -176(2) . . . . ?
Mo05 O28 C4AA C019 -129(3) . . . . ?
Mo06 O28 Mn2 O36 1(2) . . . . ?
Mo06 O28 Mn2 O36 -179(2) . . . 3_766 ?
Mo06 O28 Mn2 O38 90(2) . . . 3_766 ?
Mo06 O28 Mn2 O38 -90(2) . . . . ?
Mo06 O28 C4AA C019 128(4) . . . . ?
B02I C9AA C1AA C10 179(3) . . . . ?
C5AA C0AA C2BA O12 -63(2) . . . . ?
C5AA C0AA C0CA O11 64(2) . . . . ?
C5AA C0AA N00L B02I 0(3) . . . . ?
C5AA C0AA N00L C6AA -178(2) . . . . ?
C0AA C5AA O1A Mn1 2(2) . . . . ?
C0AA C5AA O1A Mo1 -119.6(16) . . . . ?
C0AA C5AA O1A Mo2 123.1(16) . . . . ?
C0AA C2BA O12 Mn1 -2(2) . . . . ?
C0AA C2BA O12 Mo3 124.4(15) . . . 3_667 ?
C0AA C2BA O12 Mo2 -125.1(15) . . . 3_667 ?
C0AA C0CA O11 Mn1 2(2) . . . . ?
C0AA C0CA O11 Mo1 126.3(15) . . . 3_667 ?
C0AA C0CA O11 Mo3 -124.4(15) . . . . ?
C2BA C0AA C0CA O11 -64(2) . . . . ?
C2BA C0AA N00L B02I 122(2) . . . . ?
C2BA C0AA N00L C6AA -56(3) . . . . ?
C12 C3AA C9AA B02I 176(3) . . . . ?
C12 C3AA C9AA C1AA -5(4) . . . . ?
C12 C3AA C6AA N00L -177(2) . . . . ?
C12 C11 C10 C1AA -2(4) . . . . ?
C3AA C12 C11 C10 -2(4) . . . . ?
C3AA C9AA C1AA C10 1(4) . . . . ?
C3AA C6AA N00L B02I 3(3) . . . . ?
C3AA C6AA N00L C0AA -179.0(19) . . . . ?
C9AA B02I N00L C0AA -178(2) . . . . ?
C9AA B02I N00L C6AA -1(3) . . . . ?
C9AA B02I O17 C14 -39(4) . . . . ?
C9AA B02I O19 C13 37(4) . . . . ?
C9AA C3AA C6AA N00L -4(3) . . . . ?
C9AA C1AA C10 C11 3(4) . . . . ?
C11 C12 C3AA C9AA 6(4) . . . . ?
C11 C12 C3AA C6AA 177(2) . . . . ?
C6AA C3AA C9AA B02I 3(3) . . . . ?
C6AA C3AA C9AA C1AA -178(2) . . . . ?
C0CA C0AA C2BA O12 65(2) . . . . ?
C0CA C0AA N00L B02I -120(2) . . . . ?
C0CA C0AA N00L C6AA 63(3) . . . . ?
N00L B02I C9AA C3AA -2(3) . . . . ?
N00L B02I C9AA C1AA -180(3) . . . . ?
N00L B02I O17 C14 67(3) . . . . ?
N00L B02I O19 C13 -61(3) . . . . ?
N00L C0AA C2BA O12 180.0(16) . . . . ?
N00L C0AA C0CA O11 178.8(17) . . . . ?
O17 B02I C9AA C3AA 114(3) . . . . ?
O17 B02I C9AA C1AA -64(5) . . . . ?
O17 B02I N00L C0AA 53(4) . . . . ?
O17 B02I N00L C6AA -129(3) . . . . ?
O17 B02I O19 C13 -179(2) . . . . ?
O19 B02I C9AA C3AA -108(3) . . . . ?
O19 B02I C9AA C1AA 73(4) . . . . ?
O19 B02I N00L C0AA -63(3) . . . . ?
O19 B02I N00L C6AA 115(2) . . . . ?
O19 B02I O17 C14 -178(2) . . . . ?
O1A C5AA C0AA C2BA 61(2) . . . . ?
O1A C5AA C0AA C0CA -66(2) . . . . ?
O1A C5AA C0AA N00L 179.8(17) . . . . ?
Mo2 O5 Mo1 O11 95.9(8) . . . 3_667 ?
Mo2 O5 Mo1 O3 64.7(12) . . . . ?
Mo2 O5 Mo1 O4 -65.8(9) . . . . ?
Mo2 O5 Mo1 O14 -175.1(8) . . . . ?
Mo2 O5 Mo1 O1A 22.2(7) . . . . ?
C49 C50 N00M C43 61(2) . . . . ?
C49 C50 N00M C44 -178(2) . . . . ?
C49 C50 N00M C45 -55(3) . . . . ?
C50 C49 C51 C52 178(2) . . . . ?
C48 C47 C46 C45 -176(2) . . . . ?
C40 C41 C42 C43 -174(2) . . . . ?
C42 C43 N00M C44 -57(3) . . . . ?
C42 C43 N00M C50 61(3) . . . . ?
C42 C43 N00M C45 -178(2) . . . . ?
C46 C45 N00M C43 -177.0(19) . . . . ?
C46 C45 N00M C44 61(3) . . . . ?
C46 C45 N00M C50 -60(3) . . . . ?
C51 C49 C50 N00M -175.3(19) . . . . ?
C39 C44 N00M C43 -59(3) . . . . ?
C39 C44 N00M C50 -178(2) . . . . ?
C39 C44 N00M C45 58(3) . . . . ?
N00M C43 C42 C41 175(2) . . . . ?
N00M C44 C39 C1BA 167(4) . . . . ?
N00M C45 C46 C47 -174(2) . . . . ?
C32 C29 C28 C6 143(5) . . . . ?
C35 C31 C2 C5 179(5) . . . . ?
C34 C33 N014 C32 -63(4) . . . . ?
C34 C33 N014 C36 52(4) . . . . ?
C34 C33 N014 C35 175(3) . . . . ?
C31 C35 N014 C32 58(3) . . . . ?
C31 C35 N014 C36 -59(4) . . . . ?
C31 C35 N014 C33 179(3) . . . . ?
C38 C36 N014 C32 -177(2) . . . . ?
C38 C36 N014 C35 -56(3) . . . . ?
C38 C36 N014 C33 65(3) . . . . ?
C29 C32 N014 C36 -169(3) . . . . ?
C29 C32 N014 C35 70(4) . . . . ?
C29 C32 N014 C33 -50(4) . . . . ?
N014 C32 C29 C28 163(3) . . . . ?
N014 C32 C1A C5BA 178(3) . . . . ?
N014 C36 C38 C37 -176(3) . . . . ?
N014 C35 C31 C2 179(4) . . . . ?
C9BA C34 C33 N014 -174(4) . . . . ?
O9AA C3 N5BA C8 141(10) . . . . ?
O9AA C3 N5BA C9 -35(15) . . . . ?
C7AA N4AA C1 O1 170(6) . . . . ?
C8AA C37 C38 C36 -28(7) . . . . ?
C7 N4AA C1 O1 26(10) . . . . ?
C4AA C019 C16 O38 66(7) . . . . ?
C4AA C019 N00P B02O 52(4) . . . . ?
C4AA C019 N00P C19 -126(3) . . . . ?
C4AA O28 Mn2 O36 -41(5) . . . 3_766 ?
C4AA O28 Mn2 O36 139(5) . . . . ?
C4AA O28 Mn2 O38 49(5) . . . . ?
C4AA O28 Mn2 O38 -131(5) . . . 3_766 ?
C1A C32 N014 C36 164(3) . . . . ?
C1A C32 N014 C35 43(4) . . . . ?
C1A C32 N014 C33 -77(4) . . . . ?
C0BA C5BA C1A C32 -79(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8 -13 2 0.0144 7.9342 -13.3265 1.5727 -0.0245 -0.0986 0.9948
5 3 10 0.0638 5.4365 3.0677 10.4922 -0.2323 -0.9690 0.0837
-3 -7 -10 0.0605 -2.9969 -7.2768 -10.0946 0.2268 0.9470 0.2277
14 6 -2 0.0144 13.5034 6.4948 -1.7902 -0.9918 -0.0785 0.1013
-14 -5 2 0.0212 -14.1236 -4.7632 1.6962 0.9734 0.0771 -0.2159
-6 15 -1 0.0128 -5.9516 14.6536 -0.7316 -0.1146 -0.0084 -0.9934

_olex2_date_sample_data_collection 2014-12-10
_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_hk-2-170-2-diol
_database_code_depnum_ccdc_archive 'CCDC 1496435'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2016-11-11 downloaded from the CCDC.
;
_audit_creation_date             2016-07-28
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H34 B2 Mn Mo6 N2 O28, 3(C16 H36 N)'
_chemical_formula_sum            'C76 H142 B2 Mn Mo6 N5 O28'
_chemical_formula_weight         2226.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C B N Mo O Mn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.796(3)
_cell_length_b                   13.2361(3)
_cell_length_c                   25.8822(19)
_cell_angle_alpha                90
_cell_angle_beta                 128.966(12)
_cell_angle_gamma                90
_cell_volume                     9534.8(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10798
_cell_measurement_temperature    284.17(10)
_cell_measurement_theta_max      75.4090
_cell_measurement_theta_min      3.6720
_shelx_estimated_absorpt_T_max   1
_shelx_estimated_absorpt_T_min   0.66695
_exptl_absorpt_coefficient_mu    7.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33269
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.635
_diffrn_reflns_theta_min         3.440
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -81.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9342   19.0000  120.0000 116

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00  -14.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9342  125.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega  -46.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9342   37.0000 -180.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega  -57.00   -7.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9342  125.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega   45.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9342 -125.0000   90.0000 41

#__ type_ start__ end____ width___ exp.time_
  6 omega   74.00  101.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   90.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -30.0000  120.0000 57

#__ type_ start__ end____ width___ exp.time_
  8 omega   42.00   85.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -30.0000 -120.0000 43

#__ type_ start__ end____ width___ exp.time_
  9 omega   86.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2063   30.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   97.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -45.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00  144.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -77.0000  -30.0000 108

#__ type_ start__ end____ width___ exp.time_
 12 omega   84.00  111.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2063 -111.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega  114.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2063   45.0000  150.0000 64

#__ type_ start__ end____ width___ exp.time_
 14 omega   96.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2063   79.0000  -15.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega  112.00  139.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2063 -111.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
 17 omega  131.00  158.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2063   79.0000  -15.0000 27

#__ type_ start__ end____ width___ exp.time_
 18 omega   82.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2063   61.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 19 omega   32.00   87.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -30.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00  107.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -94.0000  150.0000 66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0099407000
_diffrn_orient_matrix_UB_12      0.1128128000
_diffrn_orient_matrix_UB_13      0.0185291000
_diffrn_orient_matrix_UB_21      -0.0462732000
_diffrn_orient_matrix_UB_22      0.0277820000
_diffrn_orient_matrix_UB_23      -0.0697051000
_diffrn_orient_matrix_UB_31      -0.0287745000
_diffrn_orient_matrix_UB_32      -0.0056655000
_diffrn_orient_matrix_UB_33      0.0257381000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8273
_reflns_number_total             9745
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.661
_refine_diff_density_min         -2.177
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         9745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+39.8885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1548
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00K(H00M,H00N), C00N(H00O,H00P), C00O(H00Q,H00R), C00P(H00A,H00B), C00Q(H00S,
 H00T), C00R(H00C,H00D), C00S(H00U,H00V), C00T(H00E,H00F), C00U(H00G,H00H),
 C00V(H00I,H00J), C00X(H00W,H00X), C00Y(H00K,H00L), C00Z(H00Y,H), C011(H01A,
 H01B), C012(H01C,H01D), C014(H01E,H01F), C016(H2AA,HA), C017(H3AA,HB),
 C019(H01G,H01H), C01C(H01I,H01J), C01E(H01K,H01L), C01K(H01,HG), C01M(H0AA,HH),
  C01O(H1AA,HI)
2.b Aromatic/amide H refined with riding coordinates:
 C010(H010), C015(H015), C018(H018), C01A(H01Y), C01F(H01Z)
2.c Idealised Me refined as rotating group:
 C01D(H4AA,HC,HD), C01G(H01M,H01N,H01O), C01H(H01P,H01Q,H01R), C01I(H01S,H01T,
 H01U), C01J(H5AA,HE,HF), C01L(H01V,H01W,H01X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo01 Mo 0.67711(2) 0.39418(3) 0.36221(2) 0.02193(11) Uani 1 1 d . . . . .
Mo02 Mo 0.78317(2) 0.33078(3) 0.64631(2) 0.02195(11) Uani 1 1 d . . . . .
Mo03 Mo 0.71000(2) 0.47226(3) 0.50936(2) 0.02386(11) Uani 1 1 d . . . . .
Mn04 Mn 0.7500 0.2500 0.5000 0.0182(2) Uani 1 2 d S T P . .
O005 O 0.74954(12) 0.3090(2) 0.42316(16) 0.0216(6) Uani 1 1 d . . . . .
O006 O 0.71286(13) 0.4821(2) 0.43771(17) 0.0244(7) Uani 1 1 d . . . . .
O007 O 0.77854(12) 0.3708(2) 0.55256(17) 0.0230(7) Uani 1 1 d . . . . .
O008 O 0.81156(12) 0.1855(2) 0.54411(16) 0.0217(6) Uani 1 1 d . . . . .
O009 O 0.66572(13) 0.2549(3) 0.33298(17) 0.0263(7) Uani 1 1 d . . . . .
O00A O 0.72062(13) 0.3859(2) 0.57703(17) 0.0243(7) Uani 1 1 d . . . . .
O00B O 0.77111(14) 0.2881(3) 0.69721(18) 0.0286(7) Uani 1 1 d . . . . .
O00C O 0.81566(14) 0.4385(3) 0.68315(18) 0.0296(7) Uani 1 1 d . . . . .
O00D O 0.68592(14) 0.4536(3) 0.31180(18) 0.0296(7) Uani 1 1 d . . . . .
O00E O 0.61925(14) 0.4230(3) 0.32949(19) 0.0305(7) Uani 1 1 d . . . . .
O00F O 0.65213(15) 0.5072(3) 0.4726(2) 0.0365(9) Uani 1 1 d . . . . .
O00G O 0.74489(16) 0.5739(3) 0.5546(2) 0.0351(8) Uani 1 1 d . . . . .
N00H N 0.87750(16) 0.3950(3) 0.5402(2) 0.0295(9) Uani 1 1 d . . . . .
N00I N 0.69781(17) 0.5918(3) 0.6782(2) 0.0323(9) Uani 1 1 d . . . . .
N00J N 0.5000 0.2872(5) 0.2500 0.0277(12) Uani 1 2 d S T P . .
C00K C 0.79399(18) 0.3564(4) 0.4476(2) 0.0240(9) Uani 1 1 d . . . . .
H00M H 0.7876 0.4263 0.4331 0.029 Uiso 1 1 calc R . . . .
H00N H 0.8065 0.3232 0.4278 0.029 Uiso 1 1 calc R . . . .
C00L C 0.83304(19) 0.3535(4) 0.5243(2) 0.0256(10) Uani 1 1 d . . . . .
O00M O 0.8742(2) 0.6799(4) 0.5916(3) 0.0655(15) Uani 1 1 d . . . . .
C00N C 0.84832(18) 0.2447(4) 0.5517(2) 0.0253(9) Uani 1 1 d . . . . .
H00O H 0.8585 0.2104 0.5293 0.030 Uiso 1 1 calc R . . . .
H00P H 0.8758 0.2481 0.5986 0.030 Uiso 1 1 calc R . . . .
C00O C 0.81840(19) 0.4137(4) 0.5604(3) 0.0269(10) Uani 1 1 d . . . . .
H00Q H 0.8457 0.4170 0.6074 0.032 Uiso 1 1 calc R . . . .
H00R H 0.8104 0.4823 0.5434 0.032 Uiso 1 1 calc R . . . .
C00P C 0.6591(2) 0.6469(4) 0.6753(3) 0.0329(11) Uani 1 1 d . . . . .
H00A H 0.6526 0.6079 0.7006 0.040 Uiso 1 1 calc R . . . .
H00B H 0.6721 0.7113 0.6977 0.040 Uiso 1 1 calc R . . . .
C00Q C 0.5098(2) 0.4226(4) 0.1882(3) 0.0369(12) Uani 1 1 d . . . . .
H00S H 0.5373 0.3855 0.1991 0.044 Uiso 1 1 calc R . . . .
H00T H 0.5214 0.4743 0.2217 0.044 Uiso 1 1 calc R . . . .
C00R C 0.7403(2) 0.5777(4) 0.7516(3) 0.0323(11) Uani 1 1 d . . . . .
H00C H 0.7493 0.6436 0.7727 0.039 Uiso 1 1 calc R . . . .
H00D H 0.7297 0.5374 0.7715 0.039 Uiso 1 1 calc R . . . .
C00S C 0.4729(2) 0.1584(4) 0.2958(3) 0.0369(12) Uani 1 1 d . . . . .
H00U H 0.4782 0.2019 0.3300 0.044 Uiso 1 1 calc R . . . .
H00V H 0.5023 0.1209 0.3148 0.044 Uiso 1 1 calc R . . . .
C00T C 0.8239(2) 0.5212(5) 0.8420(3) 0.0420(13) Uani 1 1 d . . . . .
H00E H 0.8119 0.4835 0.8611 0.050 Uiso 1 1 calc R . . . .
H00F H 0.8321 0.5886 0.8609 0.050 Uiso 1 1 calc R . . . .
C00U C 0.5763(2) 0.7089(4) 0.6164(3) 0.0378(12) Uani 1 1 d . . . . .
H00G H 0.5724 0.6605 0.6408 0.045 Uiso 1 1 calc R . . . .
H00H H 0.5893 0.7706 0.6424 0.045 Uiso 1 1 calc R . . . .
C00V C 0.7847(2) 0.5284(5) 0.7676(3) 0.0399(13) Uani 1 1 d . . . . .
H00I H 0.7768 0.4612 0.7482 0.048 Uiso 1 1 calc R . . . .
H00J H 0.7961 0.5678 0.7483 0.048 Uiso 1 1 calc R . . . .
O00W O 0.9436(2) 0.7825(4) 0.6516(3) 0.0727(16) Uani 1 1 d . . . . .
C00X C 0.46017(19) 0.2217(4) 0.2378(3) 0.0301(10) Uani 1 1 d . . . . .
H00W H 0.4335 0.2654 0.2239 0.036 Uiso 1 1 calc R . . . .
H00X H 0.4489 0.1766 0.2011 0.036 Uiso 1 1 calc R . . . .
C00Y C 0.7128(3) 0.6504(5) 0.6435(3) 0.0417(14) Uani 1 1 d . . . . .
H00K H 0.6850 0.6581 0.5971 0.050 Uiso 1 1 calc R . . . .
H00L H 0.7364 0.6109 0.6453 0.050 Uiso 1 1 calc R . . . .
C00Z C 0.4764(2) 0.3514(4) 0.1876(3) 0.0315(11) Uani 1 1 d . . . . .
H00Y H 0.4616 0.3065 0.1497 0.038 Uiso 1 1 calc R . . . .
H H 0.4510 0.3909 0.1813 0.038 Uiso 1 1 calc R . . . .
C010 C 0.8841(2) 0.4884(4) 0.5458(3) 0.0369(12) Uani 1 1 d . . . . .
H010 H 0.8604 0.5302 0.5389 0.044 Uiso 1 1 calc R . . . .
C011 C 0.6122(2) 0.6665(4) 0.6080(3) 0.0386(13) Uani 1 1 d . . . . .
H01A H 0.5998 0.6043 0.5827 0.046 Uiso 1 1 calc R . . . .
H01B H 0.6167 0.7146 0.5842 0.046 Uiso 1 1 calc R . . . .
C012 C 0.6796(2) 0.4905(4) 0.6429(3) 0.0396(13) Uani 1 1 d . . . . .
H01C H 0.7060 0.4557 0.6489 0.048 Uiso 1 1 calc R . . . .
H01D H 0.6551 0.5028 0.5956 0.048 Uiso 1 1 calc R . . . .
C013 C 0.9284(2) 0.5351(4) 0.5629(3) 0.0350(12) Uani 1 1 d . . . . .
C014 C 0.6588(3) 0.4211(5) 0.6661(4) 0.0450(14) Uani 1 1 d . . . . .
H01E H 0.6300 0.4515 0.6556 0.054 Uiso 1 1 calc R . . . .
H01F H 0.6819 0.4127 0.7140 0.054 Uiso 1 1 calc R . . . .
C015 C 0.9552(2) 0.4788(5) 0.5505(3) 0.0398(13) Uani 1 1 d . . . . .
H015 H 0.9448 0.4151 0.5313 0.048 Uiso 1 1 calc R . . . .
C016 C 0.4316(2) 0.0852(5) 0.2710(3) 0.0428(14) Uani 1 1 d . . . . .
H2AA H 0.4340 0.0622 0.3085 0.051 Uiso 1 1 calc R . . . .
HA H 0.4014 0.1210 0.2411 0.051 Uiso 1 1 calc R . . . .
C017 C 0.4831(3) 0.4716(6) 0.1202(4) 0.0526(17) Uani 1 1 d . . . . .
H3AA H 0.4718 0.4194 0.0871 0.063 Uiso 1 1 calc R . . . .
HB H 0.4553 0.5073 0.1093 0.063 Uiso 1 1 calc R . . . .
C018 C 0.9971(2) 0.5184(6) 0.5670(3) 0.0472(16) Uani 1 1 d . . . . .
H018 H 1.0150 0.4815 0.5587 0.057 Uiso 1 1 calc R . . . .
C019 C 0.7338(3) 0.7543(5) 0.6723(4) 0.0523(17) Uani 1 1 d . . . . .
H01G H 0.7587 0.7490 0.7200 0.063 Uiso 1 1 calc R . . . .
H01H H 0.7088 0.7984 0.6638 0.063 Uiso 1 1 calc R . . . .
C01A C 0.9870(3) 0.6675(5) 0.6092(4) 0.0542(18) Uani 1 1 d . . . . .
H01Y H 0.9986 0.7302 0.6296 0.065 Uiso 1 1 calc R . . . .
C01B C 0.9439(3) 0.6316(5) 0.5931(3) 0.0477(15) Uani 1 1 d . . . . .
C01C C 0.7550(3) 0.8000(6) 0.6410(4) 0.065(2) Uani 1 1 d . . . . .
H01I H 0.7707 0.8633 0.6631 0.077 Uiso 1 1 calc R . . . .
H01J H 0.7793 0.7544 0.6487 0.077 Uiso 1 1 calc R . . . .
C01D C 0.4313(3) -0.0063(5) 0.2350(4) 0.0580(19) Uani 1 1 d . . . . .
H4AA H 0.4315 0.0159 0.1998 0.087 Uiso 1 1 calc GR . . . .
HC H 0.4029 -0.0456 0.2166 0.087 Uiso 1 1 calc GR . . . .
HD H 0.4592 -0.0468 0.2658 0.087 Uiso 1 1 calc GR . . . .
C01E C 0.6464(3) 0.3177(6) 0.6322(5) 0.066(2) Uani 1 1 d . . . . .
H01K H 0.6752 0.2903 0.6415 0.079 Uiso 1 1 calc R . . . .
H01L H 0.6374 0.2728 0.6524 0.079 Uiso 1 1 calc R . . . .
C01F C 1.0125(3) 0.6136(6) 0.5959(4) 0.0573(19) Uani 1 1 d . . . . .
H01Z H 1.0405 0.6408 0.6063 0.069 Uiso 1 1 calc R . . . .
C01G C 0.8689(3) 0.4696(7) 0.8604(4) 0.063(2) Uani 1 1 d . . . . .
H01M H 0.8609 0.4032 0.8414 0.094 Uiso 1 1 calc GR . . . .
H01N H 0.8924 0.4648 0.9079 0.094 Uiso 1 1 calc GR . . . .
H01O H 0.8818 0.5086 0.8436 0.094 Uiso 1 1 calc GR . . . .
C01H C 0.5282(3) 0.7310(7) 0.5512(4) 0.064(2) Uani 1 1 d . . . . .
H01P H 0.5319 0.7780 0.5264 0.096 Uiso 1 1 calc GR . . . .
H01Q H 0.5075 0.7598 0.5590 0.096 Uiso 1 1 calc GR . . . .
H01R H 0.5143 0.6695 0.5264 0.096 Uiso 1 1 calc GR . . . .
C01I C 0.7187(4) 0.8185(6) 0.5688(5) 0.073(3) Uani 1 1 d . . . . .
H01S H 0.7063 0.7551 0.5459 0.110 Uiso 1 1 calc GR . . . .
H01T H 0.7333 0.8542 0.5533 0.110 Uiso 1 1 calc GR . . . .
H01U H 0.6930 0.8583 0.5604 0.110 Uiso 1 1 calc GR . . . .
C01J C 0.5146(4) 0.5448(5) 0.1180(5) 0.066(2) Uani 1 1 d . . . . .
H5AA H 0.5260 0.5964 0.1509 0.099 Uiso 1 1 calc GR . . . .
HE H 0.4962 0.5753 0.0747 0.099 Uiso 1 1 calc GR . . . .
HF H 0.5414 0.5092 0.1267 0.099 Uiso 1 1 calc GR . . . .
C01K C 0.8886(5) 0.7951(6) 0.6758(5) 0.089(3) Uani 1 1 d . . . . .
H01 H 0.8733 0.8425 0.6860 0.107 Uiso 1 1 calc R . . . .
HG H 0.9052 0.7445 0.7106 0.107 Uiso 1 1 calc R . . . .
C01L C 0.6093(4) 0.3166(9) 0.5629(6) 0.101(4) Uani 1 1 d . . . . .
H01V H 0.5816 0.3507 0.5525 0.151 Uiso 1 1 calc GR . . . .
H01W H 0.6011 0.2480 0.5477 0.151 Uiso 1 1 calc GR . . . .
H01X H 0.6200 0.3504 0.5415 0.151 Uiso 1 1 calc GR . . . .
C01M C 0.9232(5) 0.8491(6) 0.6723(6) 0.091(4) Uani 1 1 d . . . . .
H0AA H 0.9070 0.9046 0.6410 0.110 Uiso 1 1 calc R . . . .
HH H 0.9488 0.8771 0.7155 0.110 Uiso 1 1 calc R . . . .
B01N B 0.9181(4) 0.7012(5) 0.6127(5) 0.055(2) Uani 1 1 d . . . . .
C01O C 0.8516(4) 0.7459(7) 0.6103(6) 0.087(3) Uani 1 1 d . . . . .
H1AA H 0.8299 0.7067 0.6127 0.105 Uiso 1 1 calc R . . . .
HI H 0.8329 0.7975 0.5765 0.105 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo01 O005 2.311(3) . ?
Mo01 O006 1.914(3) . ?
Mo01 O008 2.433(3) 7_656 ?
Mo01 O009 1.936(3) . ?
Mo01 O00D 1.714(3) . ?
Mo01 O00E 1.717(4) . ?
Mo02 O005 2.319(3) 7_656 ?
Mo02 O007 2.386(3) . ?
Mo02 O009 1.920(3) 7_656 ?
Mo02 O00A 1.927(3) . ?
Mo02 O00B 1.719(3) . ?
Mo02 O00C 1.702(4) . ?
Mo03 O006 1.925(3) . ?
Mo03 O007 2.371(3) . ?
Mo03 O008 2.351(3) 7_656 ?
Mo03 O00A 1.918(3) . ?
Mo03 O00F 1.712(4) . ?
Mo03 O00G 1.704(4) . ?
Mn04 O005 2.127(3) . ?
Mn04 O005 2.127(3) 7_656 ?
Mn04 O007 1.924(3) . ?
Mn04 O007 1.924(3) 7_656 ?
Mn04 O008 1.930(3) 7_656 ?
Mn04 O008 1.930(3) . ?
O005 Mo02 2.319(3) 7_656 ?
O005 C00K 1.435(5) . ?
O007 C00O 1.427(6) . ?
O008 Mo01 2.433(3) 7_656 ?
O008 Mo03 2.351(3) 7_656 ?
O008 C00N 1.435(5) . ?
O009 Mo02 1.920(3) 7_656 ?
N00H C00L 1.476(6) . ?
N00H C010 1.250(7) . ?
N00I C00P 1.527(7) . ?
N00I C00R 1.522(7) . ?
N00I C00Y 1.518(7) . ?
N00I C012 1.519(7) . ?
N00J C00X 1.523(6) . ?
N00J C00X 1.523(6) 2_655 ?
N00J C00Z 1.525(6) 2_655 ?
N00J C00Z 1.525(6) . ?
C00K H00M 0.9700 . ?
C00K H00N 0.9700 . ?
C00K C00L 1.551(7) . ?
C00L C00N 1.546(7) . ?
C00L C00O 1.548(6) . ?
O00M B01N 1.330(11) . ?
O00M C01O 1.462(10) . ?
C00N H00O 0.9700 . ?
C00N H00P 0.9700 . ?
C00O H00Q 0.9700 . ?
C00O H00R 0.9700 . ?
C00P H00A 0.9700 . ?
C00P H00B 0.9700 . ?
C00P C011 1.497(8) . ?
C00Q H00S 0.9700 . ?
C00Q H00T 0.9700 . ?
C00Q C00Z 1.517(8) . ?
C00Q C017 1.520(8) . ?
C00R H00C 0.9700 . ?
C00R H00D 0.9700 . ?
C00R C00V 1.518(8) . ?
C00S H00U 0.9700 . ?
C00S H00V 0.9700 . ?
C00S C00X 1.517(7) . ?
C00S C016 1.530(8) . ?
C00T H00E 0.9700 . ?
C00T H00F 0.9700 . ?
C00T C00V 1.513(9) . ?
C00T C01G 1.523(9) . ?
C00U H00G 0.9700 . ?
C00U H00H 0.9700 . ?
C00U C011 1.534(8) . ?
C00U C01H 1.499(9) . ?
C00V H00I 0.9700 . ?
C00V H00J 0.9700 . ?
O00W C01M 1.443(11) . ?
O00W B01N 1.361(10) . ?
C00X H00W 0.9700 . ?
C00X H00X 0.9700 . ?
C00Y H00K 0.9700 . ?
C00Y H00L 0.9700 . ?
C00Y C019 1.519(9) . ?
C00Z H00Y 0.9700 . ?
C00Z H 0.9700 . ?
C010 H010 0.9300 . ?
C010 C013 1.485(8) . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C012 H01C 0.9700 . ?
C012 H01D 0.9700 . ?
C012 C014 1.527(9) . ?
C013 C015 1.403(9) . ?
C013 C01B 1.416(9) . ?
C014 H01E 0.9700 . ?
C014 H01F 0.9700 . ?
C014 C01E 1.533(8) . ?
C015 H015 0.9300 . ?
C015 C018 1.379(8) . ?
C016 H2AA 0.9700 . ?
C016 HA 0.9700 . ?
C016 C01D 1.523(10) . ?
C017 H3AA 0.9700 . ?
C017 HB 0.9700 . ?
C017 C01J 1.515(10) . ?
C018 H018 0.9300 . ?
C018 C01F 1.391(11) . ?
C019 H01G 0.9700 . ?
C019 H01H 0.9700 . ?
C019 C01C 1.542(9) . ?
C01A H01Y 0.9300 . ?
C01A C01B 1.405(9) . ?
C01A C01F 1.361(11) . ?
C01B B01N 1.597(12) . ?
C01C H01I 0.9700 . ?
C01C H01J 0.9700 . ?
C01C C01I 1.479(13) . ?
C01D H4AA 0.9600 . ?
C01D HC 0.9600 . ?
C01D HD 0.9600 . ?
C01E H01K 0.9700 . ?
C01E H01L 0.9700 . ?
C01E C01L 1.409(15) . ?
C01F H01Z 0.9300 . ?
C01G H01M 0.9600 . ?
C01G H01N 0.9600 . ?
C01G H01O 0.9600 . ?
C01H H01P 0.9600 . ?
C01H H01Q 0.9600 . ?
C01H H01R 0.9600 . ?
C01I H01S 0.9600 . ?
C01I H01T 0.9600 . ?
C01I H01U 0.9600 . ?
C01J H5AA 0.9600 . ?
C01J HE 0.9600 . ?
C01J HF 0.9600 . ?
C01K H01 0.9700 . ?
C01K HG 0.9700 . ?
C01K C01M 1.483(15) . ?
C01K C01O 1.493(15) . ?
C01L H01V 0.9600 . ?
C01L H01W 0.9600 . ?
C01L H01X 0.9600 . ?
C01M H0AA 0.9700 . ?
C01M HH 0.9700 . ?
C01O H1AA 0.9700 . ?
C01O HI 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
O005 Mo01 O008 72.29(11) . 7_656 ?
O006 Mo01 O005 81.78(13) . . ?
O006 Mo01 O008 70.17(12) . 7_656 ?
O006 Mo01 O009 144.98(14) . . ?
O009 Mo01 O005 70.87(13) . . ?
O009 Mo01 O008 80.73(12) . 7_656 ?
O00D Mo01 O005 94.53(15) . . ?
O00D Mo01 O006 99.98(16) . . ?
O00D Mo01 O008 164.24(15) . 7_656 ?
O00D Mo01 O009 103.51(16) . . ?
O00D Mo01 O00E 105.37(18) . . ?
O00E Mo01 O005 158.92(14) . . ?
O00E Mo01 O006 101.15(16) . . ?
O00E Mo01 O008 88.92(14) . 7_656 ?
O00E Mo01 O009 97.25(16) . . ?
O005 Mo02 O007 73.16(11) 7_656 . ?
O009 Mo02 O005 70.93(13) 7_656 7_656 ?
O009 Mo02 O007 81.93(13) 7_656 . ?
O009 Mo02 O00A 146.02(14) 7_656 . ?
O00A Mo02 O005 81.72(13) . 7_656 ?
O00A Mo02 O007 70.88(13) . . ?
O00B Mo02 O005 94.85(14) . 7_656 ?
O00B Mo02 O007 164.17(15) . . ?
O00B Mo02 O009 104.27(16) . 7_656 ?
O00B Mo02 O00A 97.62(16) . . ?
O00C Mo02 O005 159.40(14) . 7_656 ?
O00C Mo02 O007 88.27(14) . . ?
O00C Mo02 O009 98.21(16) . 7_656 ?
O00C Mo02 O00A 100.88(16) . . ?
O00C Mo02 O00B 104.95(17) . . ?
O006 Mo03 O007 80.00(13) . . ?
O006 Mo03 O008 71.92(12) . 7_656 ?
O008 Mo03 O007 68.52(12) 7_656 . ?
O00A Mo03 O006 145.07(13) . . ?
O00A Mo03 O007 71.34(12) . . ?
O00A Mo03 O008 79.14(13) . 7_656 ?
O00F Mo03 O006 102.97(17) . . ?
O00F Mo03 O007 161.16(16) . . ?
O00F Mo03 O008 94.45(17) . 7_656 ?
O00F Mo03 O00A 98.31(17) . . ?
O00G Mo03 O006 98.59(16) . . ?
O00G Mo03 O007 91.69(16) . . ?
O00G Mo03 O008 159.00(16) . 7_656 ?
O00G Mo03 O00A 101.75(16) . . ?
O00G Mo03 O00F 106.1(2) . . ?
O005 Mn04 O005 180.0 . 7_656 ?
O007 Mn04 O005 92.55(13) 7_656 7_656 ?
O007 Mn04 O005 87.45(13) . 7_656 ?
O007 Mn04 O005 87.45(13) 7_656 . ?
O007 Mn04 O005 92.55(13) . . ?
O007 Mn04 O007 180.0 . 7_656 ?
O007 Mn04 O008 92.76(14) . . ?
O007 Mn04 O008 87.24(14) . 7_656 ?
O007 Mn04 O008 87.24(14) 7_656 . ?
O007 Mn04 O008 92.76(14) 7_656 7_656 ?
O008 Mn04 O005 92.86(13) . . ?
O008 Mn04 O005 87.14(13) 7_656 . ?
O008 Mn04 O005 92.86(13) 7_656 7_656 ?
O008 Mn04 O005 87.14(13) . 7_656 ?
O008 Mn04 O008 180.0 . 7_656 ?
Mo01 O005 Mo02 93.28(12) . 7_656 ?
Mn04 O005 Mo01 99.38(12) . . ?
Mn04 O005 Mo02 97.78(12) . 7_656 ?
C00K O005 Mo01 123.0(3) . . ?
C00K O005 Mo02 124.7(3) . 7_656 ?
C00K O005 Mn04 113.2(3) . . ?
Mo01 O006 Mo03 122.40(17) . . ?
Mo03 O007 Mo02 89.70(11) . . ?
Mn04 O007 Mo02 101.59(13) . . ?
Mn04 O007 Mo03 101.85(15) . . ?
C00O O007 Mo02 121.4(3) . . ?
C00O O007 Mo03 119.2(3) . . ?
C00O O007 Mn04 118.1(3) . . ?
Mo03 O008 Mo01 89.36(10) 7_656 7_656 ?
Mn04 O008 Mo01 101.18(13) . 7_656 ?
Mn04 O008 Mo03 102.39(14) . 7_656 ?
C00N O008 Mo01 122.4(3) . 7_656 ?
C00N O008 Mo03 119.9(3) . 7_656 ?
C00N O008 Mn04 116.6(3) . . ?
Mo02 O009 Mo01 121.58(18) 7_656 . ?
Mo03 O00A Mo02 121.49(18) . . ?
C010 N00H C00L 119.5(5) . . ?
C00R N00I C00P 106.4(4) . . ?
C00Y N00I C00P 112.0(5) . . ?
C00Y N00I C00R 110.7(5) . . ?
C00Y N00I C012 105.7(4) . . ?
C012 N00I C00P 111.1(4) . . ?
C012 N00I C00R 110.9(4) . . ?
C00X N00J C00X 110.6(6) . 2_655 ?
C00X N00J C00Z 111.0(3) . 2_655 ?
C00X N00J C00Z 111.0(3) 2_655 . ?
C00X N00J C00Z 106.0(3) 2_655 2_655 ?
C00X N00J C00Z 106.0(3) . . ?
C00Z N00J C00Z 112.3(6) 2_655 . ?
O005 C00K H00M 108.7 . . ?
O005 C00K H00N 108.7 . . ?
O005 C00K C00L 114.3(4) . . ?
H00M C00K H00N 107.6 . . ?
C00L C00K H00M 108.7 . . ?
C00L C00K H00N 108.7 . . ?
N00H C00L C00K 107.1(4) . . ?
N00H C00L C00N 102.1(4) . . ?
N00H C00L C00O 110.8(4) . . ?
C00N C00L C00K 112.6(4) . . ?
C00N C00L C00O 111.0(4) . . ?
C00O C00L C00K 112.7(4) . . ?
B01N O00M C01O 119.6(7) . . ?
O008 C00N C00L 114.6(4) . . ?
O008 C00N H00O 108.6 . . ?
O008 C00N H00P 108.6 . . ?
C00L C00N H00O 108.6 . . ?
C00L C00N H00P 108.6 . . ?
H00O C00N H00P 107.6 . . ?
O007 C00O C00L 113.4(4) . . ?
O007 C00O H00Q 108.9 . . ?
O007 C00O H00R 108.9 . . ?
C00L C00O H00Q 108.9 . . ?
C00L C00O H00R 108.9 . . ?
H00Q C00O H00R 107.7 . . ?
N00I C00P H00A 108.0 . . ?
N00I C00P H00B 108.0 . . ?
H00A C00P H00B 107.2 . . ?
C011 C00P N00I 117.3(4) . . ?
C011 C00P H00A 108.0 . . ?
C011 C00P H00B 108.0 . . ?
H00S C00Q H00T 108.2 . . ?
C00Z C00Q H00S 109.8 . . ?
C00Z C00Q H00T 109.8 . . ?
C00Z C00Q C017 109.6(5) . . ?
C017 C00Q H00S 109.8 . . ?
C017 C00Q H00T 109.8 . . ?
N00I C00R H00C 108.2 . . ?
N00I C00R H00D 108.2 . . ?
H00C C00R H00D 107.3 . . ?
C00V C00R N00I 116.5(4) . . ?
C00V C00R H00C 108.2 . . ?
C00V C00R H00D 108.2 . . ?
H00U C00S H00V 108.3 . . ?
C00X C00S H00U 109.9 . . ?
C00X C00S H00V 109.9 . . ?
C00X C00S C016 108.8(5) . . ?
C016 C00S H00U 109.9 . . ?
C016 C00S H00V 109.9 . . ?
H00E C00T H00F 107.9 . . ?
C00V C00T H00E 109.2 . . ?
C00V C00T H00F 109.2 . . ?
C00V C00T C01G 112.2(5) . . ?
C01G C00T H00E 109.2 . . ?
C01G C00T H00F 109.2 . . ?
H00G C00U H00H 107.8 . . ?
C011 C00U H00G 109.1 . . ?
C011 C00U H00H 109.1 . . ?
C01H C00U H00G 109.1 . . ?
C01H C00U H00H 109.1 . . ?
C01H C00U C011 112.7(5) . . ?
C00R C00V H00I 109.6 . . ?
C00R C00V H00J 109.6 . . ?
C00T C00V C00R 110.3(5) . . ?
C00T C00V H00I 109.6 . . ?
C00T C00V H00J 109.6 . . ?
H00I C00V H00J 108.1 . . ?
B01N O00W C01M 119.7(8) . . ?
N00J C00X H00W 108.1 . . ?
N00J C00X H00X 108.1 . . ?
C00S C00X N00J 116.7(4) . . ?
C00S C00X H00W 108.1 . . ?
C00S C00X H00X 108.1 . . ?
H00W C00X H00X 107.3 . . ?
N00I C00Y H00K 108.5 . . ?
N00I C00Y H00L 108.5 . . ?
N00I C00Y C019 115.0(4) . . ?
H00K C00Y H00L 107.5 . . ?
C019 C00Y H00K 108.5 . . ?
C019 C00Y H00L 108.5 . . ?
N00J C00Z H00Y 108.4 . . ?
N00J C00Z H 108.4 . . ?
C00Q C00Z N00J 115.3(4) . . ?
C00Q C00Z H00Y 108.4 . . ?
C00Q C00Z H 108.4 . . ?
H00Y C00Z H 107.5 . . ?
N00H C010 H010 118.9 . . ?
N00H C010 C013 122.3(5) . . ?
C013 C010 H010 118.9 . . ?
C00P C011 C00U 108.9(5) . . ?
C00P C011 H01A 109.9 . . ?
C00P C011 H01B 109.9 . . ?
C00U C011 H01A 109.9 . . ?
C00U C011 H01B 109.9 . . ?
H01A C011 H01B 108.3 . . ?
N00I C012 H01C 108.5 . . ?
N00I C012 H01D 108.5 . . ?
N00I C012 C014 115.0(5) . . ?
H01C C012 H01D 107.5 . . ?
C014 C012 H01C 108.5 . . ?
C014 C012 H01D 108.5 . . ?
C015 C013 C010 117.8(5) . . ?
C015 C013 C01B 121.1(6) . . ?
C01B C013 C010 121.1(6) . . ?
C012 C014 H01E 109.6 . . ?
C012 C014 H01F 109.6 . . ?
C012 C014 C01E 110.4(6) . . ?
H01E C014 H01F 108.1 . . ?
C01E C014 H01E 109.6 . . ?
C01E C014 H01F 109.6 . . ?
C013 C015 H015 120.1 . . ?
C018 C015 C013 119.8(6) . . ?
C018 C015 H015 120.1 . . ?
C00S C016 H2AA 108.9 . . ?
C00S C016 HA 108.9 . . ?
H2AA C016 HA 107.7 . . ?
C01D C016 C00S 113.2(6) . . ?
C01D C016 H2AA 108.9 . . ?
C01D C016 HA 108.9 . . ?
C00Q C017 H3AA 109.2 . . ?
C00Q C017 HB 109.2 . . ?
H3AA C017 HB 107.9 . . ?
C01J C017 C00Q 112.1(7) . . ?
C01J C017 H3AA 109.2 . . ?
C01J C017 HB 109.2 . . ?
C015 C018 H018 120.1 . . ?
C015 C018 C01F 119.7(7) . . ?
C01F C018 H018 120.1 . . ?
C00Y C019 H01G 109.5 . . ?
C00Y C019 H01H 109.5 . . ?
C00Y C019 C01C 110.6(5) . . ?
H01G C019 H01H 108.1 . . ?
C01C C019 H01G 109.5 . . ?
C01C C019 H01H 109.5 . . ?
C01B C01A H01Y 118.8 . . ?
C01F C01A H01Y 118.8 . . ?
C01F C01A C01B 122.3(7) . . ?
C013 C01B B01N 126.1(6) . . ?
C01A C01B C013 116.5(7) . . ?
C01A C01B B01N 117.4(6) . . ?
C019 C01C H01I 108.9 . . ?
C019 C01C H01J 108.9 . . ?
H01I C01C H01J 107.7 . . ?
C01I C01C C019 113.4(8) . . ?
C01I C01C H01I 108.9 . . ?
C01I C01C H01J 108.9 . . ?
C016 C01D H4AA 109.5 . . ?
C016 C01D HC 109.5 . . ?
C016 C01D HD 109.5 . . ?
H4AA C01D HC 109.5 . . ?
H4AA C01D HD 109.5 . . ?
HC C01D HD 109.5 . . ?
C014 C01E H01K 108.3 . . ?
C014 C01E H01L 108.3 . . ?
H01K C01E H01L 107.4 . . ?
C01L C01E C014 116.1(9) . . ?
C01L C01E H01K 108.3 . . ?
C01L C01E H01L 108.3 . . ?
C018 C01F H01Z 119.7 . . ?
C01A C01F C018 120.6(6) . . ?
C01A C01F H01Z 119.7 . . ?
C00T C01G H01M 109.5 . . ?
C00T C01G H01N 109.5 . . ?
C00T C01G H01O 109.5 . . ?
H01M C01G H01N 109.5 . . ?
H01M C01G H01O 109.5 . . ?
H01N C01G H01O 109.5 . . ?
C00U C01H H01P 109.5 . . ?
C00U C01H H01Q 109.5 . . ?
C00U C01H H01R 109.5 . . ?
H01P C01H H01Q 109.5 . . ?
H01P C01H H01R 109.5 . . ?
H01Q C01H H01R 109.5 . . ?
C01C C01I H01S 109.5 . . ?
C01C C01I H01T 109.5 . . ?
C01C C01I H01U 109.5 . . ?
H01S C01I H01T 109.5 . . ?
H01S C01I H01U 109.5 . . ?
H01T C01I H01U 109.5 . . ?
C017 C01J H5AA 109.5 . . ?
C017 C01J HE 109.5 . . ?
C017 C01J HF 109.5 . . ?
H5AA C01J HE 109.5 . . ?
H5AA C01J HF 109.5 . . ?
HE C01J HF 109.5 . . ?
H01 C01K HG 108.4 . . ?
C01M C01K H01 110.0 . . ?
C01M C01K HG 110.0 . . ?
C01M C01K C01O 108.6(8) . . ?
C01O C01K H01 110.0 . . ?
C01O C01K HG 110.0 . . ?
C01E C01L H01V 109.5 . . ?
C01E C01L H01W 109.5 . . ?
C01E C01L H01X 109.5 . . ?
H01V C01L H01W 109.5 . . ?
H01V C01L H01X 109.5 . . ?
H01W C01L H01X 109.5 . . ?
O00W C01M C01K 111.5(7) . . ?
O00W C01M H0AA 109.3 . . ?
O00W C01M HH 109.3 . . ?
C01K C01M H0AA 109.3 . . ?
C01K C01M HH 109.3 . . ?
H0AA C01M HH 108.0 . . ?
O00M B01N O00W 122.8(8) . . ?
O00M B01N C01B 121.3(6) . . ?
O00W B01N C01B 115.9(7) . . ?
O00M C01O C01K 110.9(9) . . ?
O00M C01O H1AA 109.5 . . ?
O00M C01O HI 109.5 . . ?
C01K C01O H1AA 109.5 . . ?
C01K C01O HI 109.5 . . ?
H1AA C01O HI 108.1 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-03-26
_olex2_submission_special_instructions 'No special instructions were received'

